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 1jul_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRYLKGWLKD VVQLSLRRPS FRASRQRPII SLNERILEFN KRNITAIIAE DATA SEQUENCE YKRKSPSGLD VERDPIEYSK FMERYAVGLS ILTEEKYFNG SYETLRKIAS DATA SEQUENCE SVSIPILMKD FIVKESQIDD AYNLGADTVL LIVKILTERE LESLLEYARS DATA SEQUENCE YGMEPLIEIN DENDLDIALR IGARFIGINS RDLETLEINK ENQRKLISMI DATA SEQUENCE PSNVVKVAES GISERNEIEE LRKLGVNAFL IGSSLMRNPE KIKEFIL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.306 177.300 0.009 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 3 R N -0.679 119.823 120.500 0.003 0.000 2.652 3 R HA 0.358 4.697 4.340 -0.002 0.000 0.271 3 R C -0.462 175.859 176.300 0.035 0.000 1.129 3 R CA -0.490 55.627 56.100 0.028 0.000 1.200 3 R CB 0.102 30.411 30.300 0.016 0.000 1.146 3 R HN 0.542 nan 8.270 nan 0.000 0.581 4 Y N 1.672 121.956 120.300 -0.027 0.000 2.480 4 Y HA 0.236 4.785 4.550 -0.001 0.000 0.341 4 Y C -0.882 174.994 175.900 -0.040 0.000 1.031 4 Y CA 0.084 58.166 58.100 -0.029 0.000 1.295 4 Y CB 0.062 38.509 38.460 -0.021 0.000 1.162 4 Y HN 0.280 nan 8.280 nan 0.000 0.523 5 L N 6.445 127.289 121.223 -0.631 0.000 2.271 5 L HA 0.646 4.985 4.340 -0.002 0.000 0.265 5 L C -0.744 175.729 176.870 -0.661 0.000 1.013 5 L CA -1.346 53.173 54.840 -0.536 0.000 0.820 5 L CB 2.202 44.062 42.059 -0.331 0.000 1.352 5 L HN 0.604 nan 8.230 nan 0.000 0.443 6 K N -0.731 119.426 120.400 -0.406 0.000 2.495 6 K HA 0.806 5.125 4.320 -0.002 0.000 0.268 6 K C 0.028 176.512 176.600 -0.193 0.000 1.008 6 K CA -0.216 55.905 56.287 -0.277 0.000 0.882 6 K CB 1.856 34.247 32.500 -0.181 0.000 1.443 6 K HN 0.677 nan 8.250 nan 0.000 0.447 7 G N 1.238 109.978 108.800 -0.100 0.000 2.564 7 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.273 7 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.273 7 G C 0.604 175.488 174.900 -0.026 0.000 1.242 7 G CA 0.501 45.588 45.100 -0.022 0.000 0.951 7 G HN 1.170 nan 8.290 nan 0.000 0.564 8 W N 0.165 121.371 121.300 -0.157 0.000 2.392 8 W HA 0.075 4.734 4.660 -0.002 0.000 0.279 8 W C 2.019 178.315 176.519 -0.371 0.000 1.225 8 W CA 1.425 58.607 57.345 -0.273 0.000 1.233 8 W CB -1.014 28.188 29.460 -0.430 0.000 1.122 8 W HN 0.416 nan 8.180 nan 0.000 0.561 9 L N 1.350 121.973 121.223 -1.000 0.000 2.093 9 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 9 L C 2.987 179.529 176.870 -0.547 0.000 1.085 9 L CA 1.923 56.150 54.840 -1.022 0.000 0.755 9 L CB -0.794 40.783 42.059 -0.802 0.000 0.904 9 L HN -0.062 nan 8.230 nan 0.000 0.435 10 K N 0.237 120.417 120.400 -0.367 0.000 2.057 10 K HA -0.259 4.060 4.320 -0.002 0.000 0.207 10 K C 1.728 178.228 176.600 -0.168 0.000 1.049 10 K CA 2.094 58.234 56.287 -0.245 0.000 0.931 10 K CB -0.041 32.333 32.500 -0.210 0.000 0.714 10 K HN 0.184 nan 8.250 nan 0.000 0.440 11 D N -0.005 120.323 120.400 -0.120 0.000 2.097 11 D HA -0.156 4.483 4.640 -0.002 0.000 0.195 11 D C 1.823 178.118 176.300 -0.007 0.000 0.989 11 D CA 1.006 55.004 54.000 -0.004 0.000 0.827 11 D CB -0.031 40.855 40.800 0.144 0.000 0.966 11 D HN 0.043 nan 8.370 nan 0.000 0.456 12 V N -0.470 119.371 119.914 -0.121 0.000 2.490 12 V HA -0.157 3.962 4.120 -0.002 0.000 0.250 12 V C 2.294 178.284 176.094 -0.174 0.000 1.061 12 V CA 1.254 63.455 62.300 -0.165 0.000 1.064 12 V CB -0.081 31.395 31.823 -0.577 0.000 0.670 12 V HN 0.168 nan 8.190 nan 0.000 0.461 13 V N -0.389 119.402 119.914 -0.205 0.000 2.358 13 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 13 V C 2.400 178.470 176.094 -0.039 0.000 1.047 13 V CA 2.280 64.520 62.300 -0.100 0.000 1.035 13 V CB -0.569 31.183 31.823 -0.118 0.000 0.658 13 V HN 0.605 nan 8.190 nan 0.000 0.452 14 Q N -0.610 119.166 119.800 -0.041 0.000 2.119 14 Q HA -0.139 4.200 4.340 -0.002 0.000 0.201 14 Q C 2.327 178.334 176.000 0.012 0.000 0.972 14 Q CA 1.391 57.188 55.803 -0.010 0.000 0.847 14 Q CB -0.191 28.541 28.738 -0.010 0.000 0.903 14 Q HN 0.521 nan 8.270 nan 0.000 0.433 15 L N 0.117 121.352 121.223 0.021 0.000 2.042 15 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 15 L C 2.292 179.190 176.870 0.048 0.000 1.076 15 L CA 1.047 55.912 54.840 0.041 0.000 0.749 15 L CB -0.203 41.896 42.059 0.067 0.000 0.893 15 L HN 0.190 nan 8.230 nan 0.000 0.432 16 S N -0.281 115.451 115.700 0.053 0.000 2.387 16 S HA -0.085 4.384 4.470 -0.002 0.000 0.226 16 S C 1.907 176.546 174.600 0.065 0.000 1.026 16 S CA 0.804 59.050 58.200 0.077 0.000 0.972 16 S CB -0.153 63.113 63.200 0.109 0.000 0.814 16 S HN 0.290 nan 8.310 nan 0.000 0.477 17 L N 1.491 122.741 121.223 0.044 0.000 2.079 17 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 17 L C 2.372 179.266 176.870 0.041 0.000 1.081 17 L CA 1.324 56.185 54.840 0.036 0.000 0.752 17 L CB -0.344 41.727 42.059 0.021 0.000 0.896 17 L HN 0.384 nan 8.230 nan 0.000 0.433 18 R N 0.055 120.579 120.500 0.040 0.000 2.388 18 R HA 0.082 4.421 4.340 -0.002 0.000 0.247 18 R C 0.835 177.167 176.300 0.054 0.000 0.931 18 R CA -0.369 55.755 56.100 0.041 0.000 1.082 18 R CB -0.146 30.173 30.300 0.032 0.000 1.135 18 R HN 0.047 nan 8.270 nan 0.000 0.525 19 R N 2.592 123.132 120.500 0.067 0.000 2.370 19 R HA 0.178 4.517 4.340 -0.002 0.000 0.309 19 R C -2.200 174.171 176.300 0.119 0.000 1.059 19 R CA -1.403 54.748 56.100 0.085 0.000 0.981 19 R CB 0.479 30.834 30.300 0.092 0.000 0.972 19 R HN 0.054 nan 8.270 nan 0.000 0.437 20 P HA 0.061 nan 4.420 nan 0.000 0.272 20 P C -0.950 176.488 177.300 0.230 0.000 1.223 20 P CA -0.293 62.891 63.100 0.140 0.000 0.784 20 P CB 1.197 32.966 31.700 0.115 0.000 0.923 21 S N 1.463 117.281 115.700 0.195 0.000 2.617 21 S HA 0.467 4.936 4.470 -0.002 0.000 0.269 21 S C -0.496 174.257 174.600 0.254 0.000 1.292 21 S CA -0.547 57.793 58.200 0.232 0.000 1.010 21 S CB 0.259 63.548 63.200 0.148 0.000 0.944 21 S HN 0.300 nan 8.310 nan 0.000 0.536 22 F N 1.194 121.181 119.950 0.060 0.000 2.420 22 F HA 0.462 4.988 4.527 -0.002 0.000 0.342 22 F C 0.707 176.505 175.800 -0.004 0.000 1.113 22 F CA -0.986 57.035 58.000 0.035 0.000 1.059 22 F CB 1.240 40.203 39.000 -0.061 0.000 1.128 22 F HN 0.632 nan 8.300 nan 0.000 0.475 23 R N 4.666 125.029 120.500 -0.229 0.000 2.220 23 R HA 0.670 5.009 4.340 -0.002 0.000 0.340 23 R C -1.388 174.904 176.300 -0.012 0.000 1.076 23 R CA -0.046 55.993 56.100 -0.102 0.000 0.920 23 R CB -0.002 30.207 30.300 -0.151 0.000 1.062 23 R HN 0.787 nan 8.270 nan 0.000 0.469 24 A N 2.305 125.198 122.820 0.122 0.000 2.610 24 A HA 0.508 4.827 4.320 -0.002 0.000 0.291 24 A C -1.414 176.214 177.584 0.072 0.000 1.086 24 A CA -0.618 51.504 52.037 0.142 0.000 0.677 24 A CB 2.175 21.338 19.000 0.271 0.000 1.278 24 A HN 0.514 nan 8.150 nan 0.000 0.414 25 S N -0.390 115.334 115.700 0.040 0.000 2.500 25 S HA 0.556 5.025 4.470 -0.002 0.000 0.301 25 S C -0.139 174.437 174.600 -0.041 0.000 1.092 25 S CA -0.607 57.603 58.200 0.016 0.000 1.030 25 S CB 0.982 64.196 63.200 0.023 0.000 1.031 25 S HN 0.743 nan 8.310 nan 0.000 0.483 26 R N 2.085 122.525 120.500 -0.100 0.000 2.449 26 R HA 0.088 4.427 4.340 -0.002 0.000 0.296 26 R C 0.226 176.452 176.300 -0.123 0.000 1.047 26 R CA 0.230 56.205 56.100 -0.209 0.000 1.018 26 R CB 0.348 30.371 30.300 -0.461 0.000 0.962 26 R HN 0.585 nan 8.270 nan 0.000 0.428 27 Q N 2.873 122.604 119.800 -0.115 0.000 2.217 27 Q HA 0.160 4.499 4.340 -0.002 0.000 0.217 27 Q C -0.564 175.392 176.000 -0.074 0.000 0.844 27 Q CA 0.179 55.939 55.803 -0.072 0.000 0.957 27 Q CB 0.428 29.135 28.738 -0.051 0.000 1.127 27 Q HN 0.559 nan 8.270 nan 0.000 0.503 28 R N -0.355 120.082 120.500 -0.105 0.000 2.836 28 R HA 0.758 5.097 4.340 -0.002 0.000 0.269 28 R C -2.781 173.463 176.300 -0.095 0.000 1.010 28 R CA -1.998 54.050 56.100 -0.086 0.000 0.930 28 R CB 0.627 30.877 30.300 -0.084 0.000 1.218 28 R HN -0.171 nan 8.270 nan 0.000 0.473 29 P HA 0.227 nan 4.420 nan 0.000 0.278 29 P C -0.396 176.879 177.300 -0.042 0.000 1.266 29 P CA -0.524 62.554 63.100 -0.037 0.000 0.807 29 P CB 0.734 32.424 31.700 -0.017 0.000 1.094 30 I N 1.681 122.247 120.570 -0.007 0.000 2.452 30 I HA 0.174 4.343 4.170 -0.002 0.000 0.287 30 I C 0.711 176.823 176.117 -0.008 0.000 1.079 30 I CA -0.121 61.179 61.300 0.001 0.000 1.387 30 I CB -0.241 37.792 38.000 0.055 0.000 1.404 30 I HN 0.210 nan 8.210 nan 0.000 0.522 31 I N 5.281 125.839 120.570 -0.020 0.000 2.371 31 I HA 0.092 4.261 4.170 -0.002 0.000 0.282 31 I C 0.760 176.859 176.117 -0.030 0.000 1.031 31 I CA -0.326 60.959 61.300 -0.025 0.000 1.180 31 I CB 1.304 39.286 38.000 -0.030 0.000 1.336 31 I HN 0.521 nan 8.210 nan 0.000 0.467 32 S N 4.948 120.626 115.700 -0.036 0.000 2.546 32 S HA 0.024 4.493 4.470 -0.002 0.000 0.290 32 S C 0.910 175.456 174.600 -0.090 0.000 1.262 32 S CA -0.371 57.794 58.200 -0.058 0.000 1.083 32 S CB 0.464 63.620 63.200 -0.073 0.000 0.859 32 S HN 0.556 nan 8.310 nan 0.000 0.495 33 L N 6.336 127.508 121.223 -0.084 0.000 2.068 33 L HA 0.027 4.366 4.340 -0.002 0.000 0.204 33 L C 1.968 178.695 176.870 -0.238 0.000 1.076 33 L CA 2.400 57.186 54.840 -0.091 0.000 0.753 33 L CB -1.039 41.054 42.059 0.058 0.000 0.910 33 L HN 0.961 nan 8.230 nan 0.000 0.439 34 N N -1.491 116.905 118.700 -0.507 0.000 2.223 34 N HA -0.223 4.516 4.740 -0.002 0.000 0.185 34 N C 1.621 176.890 175.510 -0.401 0.000 1.016 34 N CA 1.391 53.942 53.050 -0.830 0.000 0.863 34 N CB -0.454 37.186 38.487 -1.411 0.000 0.983 34 N HN 0.483 nan 8.380 nan 0.000 0.429 35 E N 0.303 120.345 120.200 -0.264 0.000 2.106 35 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 35 E C 2.076 178.611 176.600 -0.109 0.000 0.984 35 E CA 0.475 56.784 56.400 -0.152 0.000 0.806 35 E CB -0.031 29.605 29.700 -0.105 0.000 0.750 35 E HN 0.370 nan 8.360 nan 0.000 0.458 36 R N 0.689 121.112 120.500 -0.127 0.000 2.115 36 R HA -0.071 4.268 4.340 -0.002 0.000 0.230 36 R C 2.176 178.383 176.300 -0.155 0.000 1.111 36 R CA 0.723 56.753 56.100 -0.116 0.000 0.976 36 R CB -0.033 30.164 30.300 -0.171 0.000 0.870 36 R HN 0.154 nan 8.270 nan 0.000 0.445 37 I N 0.574 121.035 120.570 -0.181 0.000 2.252 37 I HA -0.298 3.871 4.170 -0.002 0.000 0.245 37 I C 1.994 178.105 176.117 -0.009 0.000 1.102 37 I CA 1.144 62.367 61.300 -0.128 0.000 1.385 37 I CB -0.145 37.789 38.000 -0.111 0.000 1.064 37 I HN 0.229 nan 8.210 nan 0.000 0.414 38 L N 0.335 121.536 121.223 -0.038 0.000 2.083 38 L HA -0.226 4.113 4.340 -0.002 0.000 0.209 38 L C 2.603 179.509 176.870 0.060 0.000 1.083 38 L CA 1.358 56.198 54.840 -0.000 0.000 0.752 38 L CB -0.593 41.443 42.059 -0.038 0.000 0.899 38 L HN 0.338 nan 8.230 nan 0.000 0.433 39 E N 0.300 120.552 120.200 0.087 0.000 2.051 39 E HA -0.243 4.106 4.350 -0.002 0.000 0.192 39 E C 2.226 178.974 176.600 0.246 0.000 0.991 39 E CA 1.447 57.935 56.400 0.147 0.000 0.799 39 E CB -0.067 29.737 29.700 0.173 0.000 0.748 39 E HN 0.289 nan 8.360 nan 0.000 0.449 40 F N 1.765 121.717 119.950 0.003 0.000 2.134 40 F HA -0.168 4.358 4.527 -0.002 0.000 0.299 40 F C 2.255 178.071 175.800 0.027 0.000 1.097 40 F CA 1.098 59.111 58.000 0.021 0.000 1.264 40 F CB -0.781 38.242 39.000 0.038 0.000 1.001 40 F HN 0.111 nan 8.300 nan 0.000 0.479 41 N N 0.830 119.658 118.700 0.213 0.000 2.104 41 N HA -0.207 4.532 4.740 -0.002 0.000 0.190 41 N C 1.841 177.396 175.510 0.076 0.000 1.024 41 N CA 1.730 54.854 53.050 0.123 0.000 0.853 41 N CB -0.572 37.965 38.487 0.084 0.000 1.008 41 N HN 0.456 nan 8.380 nan 0.000 0.424 42 K N 0.703 121.141 120.400 0.064 0.000 2.217 42 K HA 0.044 4.363 4.320 -0.002 0.000 0.202 42 K C 1.583 178.193 176.600 0.016 0.000 1.051 42 K CA 0.868 57.176 56.287 0.034 0.000 0.952 42 K CB -0.001 32.515 32.500 0.027 0.000 0.736 42 K HN 0.041 nan 8.250 nan 0.000 0.453 43 R N 0.864 121.367 120.500 0.005 0.000 2.297 43 R HA 0.058 4.397 4.340 -0.002 0.000 0.197 43 R C 0.075 176.351 176.300 -0.041 0.000 0.943 43 R CA 0.368 56.443 56.100 -0.042 0.000 1.038 43 R CB -0.366 29.866 30.300 -0.114 0.000 0.957 43 R HN 0.465 nan 8.270 nan 0.000 0.484 44 N N 0.774 119.473 118.700 -0.001 0.000 2.758 44 N HA -0.152 4.587 4.740 -0.002 0.000 0.248 44 N C -1.032 174.479 175.510 0.001 0.000 1.076 44 N CA 0.019 53.080 53.050 0.017 0.000 0.696 44 N CB -0.295 38.199 38.487 0.011 0.000 0.979 44 N HN 0.050 nan 8.380 nan 0.000 0.550 45 I N 1.730 122.288 120.570 -0.020 0.000 2.354 45 I HA 0.168 4.337 4.170 -0.002 0.000 0.292 45 I C 1.010 177.217 176.117 0.151 0.000 0.989 45 I CA -0.136 61.130 61.300 -0.056 0.000 1.188 45 I CB 1.313 39.057 38.000 -0.427 0.000 1.342 45 I HN -0.030 nan 8.210 nan 0.000 0.457 46 T N 5.696 120.356 114.554 0.176 0.000 2.871 46 T HA 0.221 4.570 4.350 -0.002 0.000 0.296 46 T C 0.495 175.444 174.700 0.416 0.000 0.998 46 T CA -0.163 62.098 62.100 0.268 0.000 1.162 46 T CB 0.276 69.246 68.868 0.170 0.000 0.947 46 T HN 0.691 nan 8.240 nan 0.000 0.536 47 A N 5.227 128.317 122.820 0.450 0.000 2.294 47 A HA 0.599 4.918 4.320 -0.002 0.000 0.316 47 A C 0.009 177.775 177.584 0.303 0.000 1.359 47 A CA -0.625 51.626 52.037 0.356 0.000 0.956 47 A CB -0.100 19.002 19.000 0.169 0.000 1.155 47 A HN 0.872 nan 8.150 nan 0.000 0.544 48 I N 3.445 124.169 120.570 0.257 0.000 2.378 48 I HA 0.312 4.481 4.170 -0.002 0.000 0.291 48 I C -0.498 175.710 176.117 0.151 0.000 0.992 48 I CA -0.408 61.039 61.300 0.245 0.000 1.154 48 I CB 1.782 39.942 38.000 0.267 0.000 1.315 48 I HN 0.505 nan 8.210 nan 0.000 0.448 49 I N 6.148 126.798 120.570 0.133 0.000 2.297 49 I HA 0.357 4.526 4.170 -0.002 0.000 0.291 49 I C 0.566 176.767 176.117 0.141 0.000 1.033 49 I CA -0.283 61.076 61.300 0.098 0.000 1.253 49 I CB 1.155 39.196 38.000 0.068 0.000 1.396 49 I HN 0.583 nan 8.210 nan 0.000 0.476 50 A N 6.130 129.043 122.820 0.156 0.000 2.366 50 A HA 0.344 4.663 4.320 -0.002 0.000 0.272 50 A C -0.063 177.686 177.584 0.275 0.000 1.135 50 A CA -0.314 51.856 52.037 0.222 0.000 0.804 50 A CB 0.433 19.535 19.000 0.170 0.000 1.064 50 A HN 0.773 nan 8.150 nan 0.000 0.499 51 E N 1.679 122.060 120.200 0.301 0.000 2.166 51 E HA 0.433 4.782 4.350 -0.002 0.000 0.275 51 E C -1.747 175.031 176.600 0.298 0.000 0.941 51 E CA -0.513 56.043 56.400 0.259 0.000 0.784 51 E CB 0.935 30.722 29.700 0.144 0.000 1.115 51 E HN 0.627 nan 8.360 nan 0.000 0.399 52 Y N 5.005 125.383 120.300 0.130 0.000 2.331 52 Y HA 0.331 4.879 4.550 -0.002 0.000 0.338 52 Y C -1.185 174.697 175.900 -0.030 0.000 0.976 52 Y CA -0.508 57.559 58.100 -0.055 0.000 1.137 52 Y CB 0.600 39.051 38.460 -0.016 0.000 1.172 52 Y HN 0.408 nan 8.280 nan 0.000 0.478 53 K N 4.828 124.880 120.400 -0.580 0.000 2.589 53 K HA 0.428 4.747 4.320 -0.002 0.000 0.253 53 K C -0.713 175.625 176.600 -0.437 0.000 0.974 53 K CA -0.912 55.169 56.287 -0.344 0.000 0.835 53 K CB 1.748 34.247 32.500 -0.002 0.000 1.272 53 K HN 0.638 nan 8.250 nan 0.000 0.444 54 R N 0.965 121.237 120.500 -0.380 0.000 2.193 54 R HA 0.060 4.399 4.340 -0.002 0.000 0.213 54 R C 0.239 176.456 176.300 -0.138 0.000 1.055 54 R CA 0.894 56.834 56.100 -0.266 0.000 0.995 54 R CB 0.265 30.473 30.300 -0.154 0.000 0.893 54 R HN 0.590 nan 8.270 nan 0.000 0.459 55 K N 0.101 120.454 120.400 -0.078 0.000 2.536 55 K HA 0.322 4.641 4.320 -0.002 0.000 0.269 55 K C -1.666 174.876 176.600 -0.096 0.000 0.965 55 K CA -0.602 55.632 56.287 -0.087 0.000 0.860 55 K CB 2.050 34.498 32.500 -0.087 0.000 1.423 55 K HN 0.026 nan 8.250 nan 0.000 0.438 56 S N 0.760 116.324 115.700 -0.225 0.000 2.578 56 S HA 0.389 4.858 4.470 -0.002 0.000 0.272 56 S C -2.547 171.797 174.600 -0.427 0.000 1.145 56 S CA -0.900 57.041 58.200 -0.431 0.000 0.835 56 S CB 1.560 64.700 63.200 -0.099 0.000 1.104 56 S HN 0.540 nan 8.310 nan 0.000 0.458 57 P HA 0.089 nan 4.420 nan 0.000 0.234 57 P C 0.475 177.598 177.300 -0.296 0.000 1.167 57 P CA 0.568 63.372 63.100 -0.494 0.000 0.763 57 P CB -0.262 30.930 31.700 -0.847 0.000 0.835 58 S N -1.229 114.351 115.700 -0.201 0.000 2.422 58 S HA 0.644 5.113 4.470 -0.002 0.000 0.226 58 S C 0.279 174.834 174.600 -0.074 0.000 1.242 58 S CA -0.337 57.797 58.200 -0.110 0.000 1.231 58 S CB 0.373 63.539 63.200 -0.057 0.000 1.067 58 S HN 0.273 nan 8.310 nan 0.000 0.462 59 G N 0.749 109.494 108.800 -0.092 0.000 2.338 59 G HA2 0.429 4.388 3.960 -0.002 0.000 0.295 59 G HA3 0.429 4.388 3.960 -0.002 0.000 0.295 59 G C -1.557 173.294 174.900 -0.081 0.000 1.461 59 G CA -1.041 44.018 45.100 -0.068 0.000 0.817 59 G HN 0.350 nan 8.290 nan 0.000 0.556 60 L N 0.474 121.657 121.223 -0.067 0.000 2.399 60 L HA 0.394 4.733 4.340 -0.002 0.000 0.265 60 L C -0.089 176.737 176.870 -0.074 0.000 1.089 60 L CA -1.035 53.764 54.840 -0.069 0.000 0.802 60 L CB 0.899 42.925 42.059 -0.054 0.000 1.180 60 L HN 0.425 nan 8.230 nan 0.000 0.454 61 D N 0.822 121.176 120.400 -0.076 0.000 2.423 61 D HA 0.251 4.890 4.640 -0.002 0.000 0.238 61 D C -0.539 175.715 176.300 -0.077 0.000 1.142 61 D CA 0.226 54.178 54.000 -0.080 0.000 0.884 61 D CB 1.119 41.876 40.800 -0.071 0.000 1.199 61 D HN 0.005 nan 8.370 nan 0.000 0.438 62 V N 1.619 121.474 119.914 -0.097 0.000 2.525 62 V HA 0.207 4.326 4.120 -0.002 0.000 0.299 62 V C -0.059 175.972 176.094 -0.104 0.000 1.034 62 V CA -0.854 61.387 62.300 -0.099 0.000 0.863 62 V CB 1.799 33.545 31.823 -0.128 0.000 0.999 62 V HN 0.441 nan 8.190 nan 0.000 0.423 63 E N 5.089 125.253 120.200 -0.061 0.000 2.134 63 E HA 0.660 5.009 4.350 -0.002 0.000 0.278 63 E C -0.536 176.058 176.600 -0.010 0.000 0.959 63 E CA -0.656 55.727 56.400 -0.030 0.000 0.783 63 E CB 1.238 30.931 29.700 -0.012 0.000 1.095 63 E HN 0.663 nan 8.360 nan 0.000 0.399 64 R N 3.742 124.261 120.500 0.031 0.000 2.566 64 R HA 0.131 4.470 4.340 -0.002 0.000 0.271 64 R C -1.603 174.802 176.300 0.174 0.000 1.071 64 R CA -0.720 55.428 56.100 0.080 0.000 0.915 64 R CB 1.316 31.641 30.300 0.042 0.000 1.228 64 R HN 0.592 nan 8.270 nan 0.000 0.449 65 D N 5.176 125.652 120.400 0.126 0.000 2.450 65 D HA 0.053 4.692 4.640 -0.002 0.000 0.247 65 D C -1.210 175.136 176.300 0.078 0.000 1.162 65 D CA -1.349 52.711 54.000 0.098 0.000 0.879 65 D CB 1.330 42.170 40.800 0.067 0.000 1.163 65 D HN 0.247 nan 8.370 nan 0.000 0.472 66 P HA -0.178 nan 4.420 nan 0.000 0.217 66 P C 1.355 178.548 177.300 -0.178 0.000 1.150 66 P CA 0.795 63.619 63.100 -0.461 0.000 0.832 66 P CB 0.221 31.591 31.700 -0.549 0.000 0.787 67 I N 0.384 120.915 120.570 -0.064 0.000 2.233 67 I HA -0.120 4.049 4.170 -0.002 0.000 0.243 67 I C 2.402 178.551 176.117 0.053 0.000 1.093 67 I CA 1.313 62.608 61.300 -0.009 0.000 1.380 67 I CB -1.702 36.297 38.000 -0.003 0.000 1.067 67 I HN -0.018 nan 8.210 nan 0.000 0.413 68 E N 0.149 120.397 120.200 0.080 0.000 2.077 68 E HA -0.247 4.102 4.350 -0.002 0.000 0.193 68 E C 2.168 178.883 176.600 0.192 0.000 0.989 68 E CA 1.174 57.645 56.400 0.119 0.000 0.800 68 E CB -0.666 29.093 29.700 0.099 0.000 0.746 68 E HN 0.540 nan 8.360 nan 0.000 0.452 69 Y N 1.789 122.132 120.300 0.070 0.000 2.145 69 Y HA -0.209 4.340 4.550 -0.001 0.000 0.286 69 Y C 2.488 178.491 175.900 0.171 0.000 1.145 69 Y CA 1.861 60.039 58.100 0.131 0.000 1.148 69 Y CB -0.207 38.349 38.460 0.161 0.000 0.981 69 Y HN -0.080 nan 8.280 nan 0.000 0.507 70 S N 0.049 115.857 115.700 0.181 0.000 2.383 70 S HA -0.157 4.312 4.470 -0.002 0.000 0.227 70 S C 1.847 176.473 174.600 0.042 0.000 1.026 70 S CA 1.464 59.707 58.200 0.072 0.000 0.981 70 S CB -0.216 63.009 63.200 0.042 0.000 0.818 70 S HN 0.423 nan 8.310 nan 0.000 0.472 71 K N 0.050 120.492 120.400 0.070 0.000 2.148 71 K HA -0.003 4.316 4.320 -0.002 0.000 0.204 71 K C 1.785 178.427 176.600 0.070 0.000 1.050 71 K CA 0.925 57.243 56.287 0.052 0.000 0.942 71 K CB -0.195 32.339 32.500 0.057 0.000 0.724 71 K HN 0.354 nan 8.250 nan 0.000 0.446 72 F N 1.368 121.312 119.950 -0.011 0.000 2.128 72 F HA -0.157 4.370 4.527 -0.001 0.000 0.295 72 F C 2.009 177.838 175.800 0.048 0.000 1.100 72 F CA 1.231 59.249 58.000 0.029 0.000 1.260 72 F CB 0.022 39.034 39.000 0.020 0.000 1.009 72 F HN -0.111 nan 8.300 nan 0.000 0.476 73 M N 0.403 120.038 119.600 0.058 0.000 2.296 73 M HA -0.176 4.303 4.480 -0.002 0.000 0.265 73 M C 2.108 178.374 176.300 -0.056 0.000 1.064 73 M CA 1.291 56.578 55.300 -0.020 0.000 1.109 73 M CB -1.453 31.081 32.600 -0.109 0.000 1.396 73 M HN 0.383 nan 8.290 nan 0.000 0.430 74 E N 0.704 120.859 120.200 -0.075 0.000 2.209 74 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 74 E C 1.787 178.290 176.600 -0.162 0.000 0.993 74 E CA 1.098 57.447 56.400 -0.085 0.000 0.819 74 E CB 0.143 29.802 29.700 -0.069 0.000 0.745 74 E HN 0.493 nan 8.360 nan 0.000 0.477 75 R N -1.408 118.895 120.500 -0.329 0.000 2.275 75 R HA -0.025 4.314 4.340 -0.002 0.000 0.199 75 R C 0.838 176.642 176.300 -0.825 0.000 0.989 75 R CA 0.834 56.563 56.100 -0.619 0.000 1.016 75 R CB 0.250 30.026 30.300 -0.873 0.000 0.918 75 R HN 0.319 nan 8.270 nan 0.000 0.473 76 Y N -1.182 119.035 120.300 -0.138 0.000 2.640 76 Y HA 0.380 4.929 4.550 -0.002 0.000 0.274 76 Y C 0.794 176.744 175.900 0.083 0.000 1.164 76 Y CA -0.540 57.530 58.100 -0.050 0.000 1.189 76 Y CB 0.166 38.549 38.460 -0.127 0.000 1.333 76 Y HN -0.107 nan 8.280 nan 0.000 0.494 77 A N 0.629 123.565 122.820 0.193 0.000 2.351 77 A HA 0.362 4.681 4.320 -0.002 0.000 0.257 77 A C 1.300 178.921 177.584 0.061 0.000 1.087 77 A CA 0.029 52.157 52.037 0.152 0.000 0.798 77 A CB 0.714 19.772 19.000 0.097 0.000 1.033 77 A HN 0.201 nan 8.150 nan 0.000 0.488 78 V N 1.613 121.473 119.914 -0.090 0.000 2.667 78 V HA 0.340 4.459 4.120 -0.002 0.000 0.252 78 V C 1.063 177.008 176.094 -0.248 0.000 1.065 78 V CA 2.258 64.252 62.300 -0.511 0.000 1.083 78 V CB -0.364 31.003 31.823 -0.760 0.000 0.692 78 V HN 1.409 nan 8.190 nan 0.000 0.468 79 G N -1.537 107.207 108.800 -0.092 0.000 2.506 79 G HA2 0.498 4.457 3.960 -0.002 0.000 0.292 79 G HA3 0.498 4.457 3.960 -0.002 0.000 0.292 79 G C -1.969 172.946 174.900 0.025 0.000 1.425 79 G CA -0.749 44.329 45.100 -0.036 0.000 0.788 79 G HN 0.126 nan 8.290 nan 0.000 0.490 80 L N 0.404 121.651 121.223 0.040 0.000 2.342 80 L HA 0.749 5.088 4.340 -0.002 0.000 0.271 80 L C 0.097 177.018 176.870 0.084 0.000 1.008 80 L CA -0.987 53.905 54.840 0.087 0.000 0.818 80 L CB 2.309 44.423 42.059 0.092 0.000 1.296 80 L HN 0.531 nan 8.230 nan 0.000 0.427 81 S N 3.462 119.231 115.700 0.116 0.000 2.530 81 S HA 0.623 5.092 4.470 -0.002 0.000 0.322 81 S C -0.742 173.928 174.600 0.117 0.000 1.085 81 S CA -0.636 57.611 58.200 0.079 0.000 1.096 81 S CB 0.415 63.648 63.200 0.055 0.000 0.988 81 S HN 0.342 nan 8.310 nan 0.000 0.466 82 I N 5.575 126.197 120.570 0.087 0.000 2.355 82 I HA 0.342 4.511 4.170 -0.002 0.000 0.288 82 I C -0.283 175.877 176.117 0.072 0.000 0.999 82 I CA -0.871 60.503 61.300 0.124 0.000 1.163 82 I CB 1.384 39.442 38.000 0.096 0.000 1.316 82 I HN 0.500 nan 8.210 nan 0.000 0.454 83 L N 6.576 127.846 121.223 0.078 0.000 2.410 83 L HA 0.167 4.506 4.340 -0.002 0.000 0.273 83 L C 1.365 178.270 176.870 0.059 0.000 1.144 83 L CA 0.628 55.466 54.840 -0.002 0.000 0.863 83 L CB 0.964 43.005 42.059 -0.031 0.000 1.140 83 L HN 0.754 nan 8.230 nan 0.000 0.463 84 T N -1.613 112.962 114.554 0.034 0.000 3.040 84 T HA 0.117 4.466 4.350 -0.002 0.000 0.266 84 T C 0.575 175.277 174.700 0.004 0.000 1.005 84 T CA -0.410 61.714 62.100 0.039 0.000 0.906 84 T CB 0.455 69.390 68.868 0.112 0.000 1.082 84 T HN 0.390 nan 8.240 nan 0.000 0.531 85 E N 2.211 122.464 120.200 0.088 0.000 2.324 85 E HA 0.078 4.426 4.350 -0.002 0.000 0.271 85 E C 0.390 177.123 176.600 0.221 0.000 1.028 85 E CA 0.200 56.725 56.400 0.210 0.000 0.890 85 E CB 0.865 30.824 29.700 0.431 0.000 1.004 85 E HN 0.530 nan 8.360 nan 0.000 0.431 86 E N 3.866 124.142 120.200 0.127 0.000 2.076 86 E HA -0.127 4.222 4.350 -0.002 0.000 0.190 86 E C 1.674 178.312 176.600 0.063 0.000 0.979 86 E CA 0.689 57.133 56.400 0.075 0.000 0.807 86 E CB 0.169 29.871 29.700 0.003 0.000 0.761 86 E HN 0.416 nan 8.360 nan 0.000 0.454 87 K N 0.329 120.760 120.400 0.052 0.000 2.007 87 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 87 K C 1.581 178.016 176.600 -0.275 0.000 1.047 87 K CA 1.181 57.381 56.287 -0.145 0.000 0.937 87 K CB 0.037 32.382 32.500 -0.258 0.000 0.718 87 K HN 0.092 nan 8.250 nan 0.000 0.438 88 Y N -1.518 118.798 120.300 0.027 0.000 2.503 88 Y HA 0.099 4.649 4.550 -0.000 0.000 0.278 88 Y C 1.027 176.670 175.900 -0.428 0.000 1.111 88 Y CA 0.309 58.271 58.100 -0.230 0.000 1.270 88 Y CB 0.485 38.762 38.460 -0.306 0.000 1.063 88 Y HN 0.005 nan 8.280 nan 0.000 0.548 89 F N -1.435 118.600 119.950 0.142 0.000 2.728 89 F HA 0.231 4.757 4.527 -0.002 0.000 0.314 89 F C 0.752 176.566 175.800 0.024 0.000 1.094 89 F CA -0.399 57.649 58.000 0.081 0.000 1.217 89 F CB 0.178 39.259 39.000 0.135 0.000 1.056 89 F HN -0.166 nan 8.300 nan 0.000 0.577 90 N N 1.206 120.003 118.700 0.161 0.000 2.725 90 N HA -0.141 4.598 4.740 -0.002 0.000 0.249 90 N C 0.164 175.739 175.510 0.107 0.000 1.103 90 N CA 0.784 53.883 53.050 0.082 0.000 0.707 90 N CB -0.974 37.529 38.487 0.026 0.000 1.043 90 N HN 0.469 nan 8.380 nan 0.000 0.553 91 G N -1.127 107.760 108.800 0.143 0.000 2.535 91 G HA2 0.689 4.648 3.960 -0.002 0.000 0.303 91 G HA3 0.689 4.648 3.960 -0.002 0.000 0.303 91 G C -0.354 174.579 174.900 0.056 0.000 1.237 91 G CA 0.450 45.621 45.100 0.119 0.000 0.986 91 G HN 0.961 nan 8.290 nan 0.000 0.494 92 S N -2.158 113.565 115.700 0.040 0.000 2.552 92 S HA 0.284 4.753 4.470 -0.002 0.000 0.272 92 S C -0.004 174.610 174.600 0.023 0.000 1.150 92 S CA -0.677 57.513 58.200 -0.017 0.000 0.849 92 S CB 0.799 64.013 63.200 0.025 0.000 1.113 92 S HN 0.385 nan 8.310 nan 0.000 0.458 93 Y N 1.276 121.506 120.300 -0.116 0.000 2.274 93 Y HA 0.039 4.589 4.550 -0.001 0.000 0.290 93 Y C 2.496 178.135 175.900 -0.435 0.000 1.145 93 Y CA 1.421 59.320 58.100 -0.334 0.000 1.203 93 Y CB -0.546 37.578 38.460 -0.560 0.000 0.984 93 Y HN 0.765 nan 8.280 nan 0.000 0.533 94 E N -0.672 119.458 120.200 -0.117 0.000 2.077 94 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 94 E C 2.042 178.616 176.600 -0.043 0.000 0.989 94 E CA 1.777 58.134 56.400 -0.072 0.000 0.800 94 E CB -0.250 29.494 29.700 0.073 0.000 0.746 94 E HN 0.422 nan 8.360 nan 0.000 0.452 95 T N 2.321 116.869 114.554 -0.011 0.000 2.746 95 T HA -0.116 4.233 4.350 -0.002 0.000 0.267 95 T C 1.939 176.613 174.700 -0.044 0.000 1.039 95 T CA 0.582 62.673 62.100 -0.016 0.000 1.142 95 T CB -0.219 68.668 68.868 0.030 0.000 0.866 95 T HN 0.132 nan 8.240 nan 0.000 0.444 96 L N 0.825 122.029 121.223 -0.032 0.000 2.017 96 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 96 L C 2.891 179.709 176.870 -0.086 0.000 1.073 96 L CA 1.543 56.357 54.840 -0.045 0.000 0.745 96 L CB -0.344 41.700 42.059 -0.024 0.000 0.894 96 L HN 0.179 nan 8.230 nan 0.000 0.432 97 R N 0.020 120.444 120.500 -0.127 0.000 2.083 97 R HA -0.187 4.152 4.340 -0.002 0.000 0.237 97 R C 2.228 178.487 176.300 -0.068 0.000 1.137 97 R CA 1.344 57.371 56.100 -0.122 0.000 0.951 97 R CB 0.003 30.212 30.300 -0.152 0.000 0.851 97 R HN 0.294 nan 8.270 nan 0.000 0.434 98 K N 0.608 120.976 120.400 -0.052 0.000 2.057 98 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 98 K C 2.167 178.740 176.600 -0.045 0.000 1.049 98 K CA 1.168 57.433 56.287 -0.036 0.000 0.931 98 K CB -0.484 32.000 32.500 -0.028 0.000 0.714 98 K HN 0.303 nan 8.250 nan 0.000 0.440 99 I N 1.093 121.627 120.570 -0.060 0.000 2.179 99 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 99 I C 2.374 178.464 176.117 -0.046 0.000 1.088 99 I CA 1.219 62.485 61.300 -0.057 0.000 1.357 99 I CB -0.400 37.557 38.000 -0.071 0.000 1.051 99 I HN 0.047 nan 8.210 nan 0.000 0.409 100 A N -0.171 122.616 122.820 -0.054 0.000 1.972 100 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 100 A C 2.389 179.941 177.584 -0.054 0.000 1.169 100 A CA 2.065 54.067 52.037 -0.059 0.000 0.635 100 A CB -0.581 18.370 19.000 -0.082 0.000 0.810 100 A HN 0.400 nan 8.150 nan 0.000 0.446 101 S N -0.339 115.333 115.700 -0.048 0.000 2.522 101 S HA 0.009 4.478 4.470 -0.002 0.000 0.227 101 S C 1.826 176.408 174.600 -0.029 0.000 0.986 101 S CA 1.021 59.198 58.200 -0.038 0.000 0.929 101 S CB 0.018 63.201 63.200 -0.029 0.000 0.769 101 S HN 0.627 nan 8.310 nan 0.000 0.529 102 S N 0.462 116.145 115.700 -0.028 0.000 2.497 102 S HA 0.222 4.691 4.470 -0.002 0.000 0.221 102 S C 0.644 175.232 174.600 -0.020 0.000 1.037 102 S CA -0.093 58.095 58.200 -0.020 0.000 0.920 102 S CB 0.403 63.593 63.200 -0.017 0.000 0.800 102 S HN 0.454 nan 8.310 nan 0.000 0.505 103 V N -1.091 118.808 119.914 -0.024 0.000 3.046 103 V HA 0.742 4.861 4.120 -0.002 0.000 0.316 103 V C -0.092 175.985 176.094 -0.029 0.000 1.104 103 V CA -0.673 61.612 62.300 -0.024 0.000 1.006 103 V CB 2.012 33.823 31.823 -0.020 0.000 1.058 103 V HN -0.014 nan 8.190 nan 0.000 0.440 104 S N 1.787 117.469 115.700 -0.029 0.000 2.754 104 S HA 0.453 4.922 4.470 -0.002 0.000 0.247 104 S C 0.193 174.776 174.600 -0.028 0.000 1.031 104 S CA -0.222 57.960 58.200 -0.030 0.000 1.014 104 S CB -0.648 62.535 63.200 -0.027 0.000 0.918 104 S HN 0.785 nan 8.310 nan 0.000 0.519 105 I N -0.529 120.024 120.570 -0.029 0.000 2.664 105 I HA 0.601 4.770 4.170 -0.002 0.000 0.308 105 I C -2.697 173.400 176.117 -0.032 0.000 0.984 105 I CA -2.977 58.304 61.300 -0.032 0.000 1.213 105 I CB 0.469 38.450 38.000 -0.031 0.000 1.379 105 I HN -0.203 nan 8.210 nan 0.000 0.501 106 P HA 0.199 nan 4.420 nan 0.000 0.266 106 P C -0.811 176.482 177.300 -0.013 0.000 1.195 106 P CA 0.427 63.509 63.100 -0.030 0.000 0.768 106 P CB 0.747 32.424 31.700 -0.039 0.000 0.838 107 I N 3.084 123.650 120.570 -0.008 0.000 2.418 107 I HA 0.235 4.404 4.170 -0.002 0.000 0.287 107 I C 0.082 176.205 176.117 0.011 0.000 1.008 107 I CA -1.117 60.185 61.300 0.003 0.000 1.104 107 I CB 1.820 39.812 38.000 -0.012 0.000 1.264 107 I HN 0.178 nan 8.210 nan 0.000 0.438 108 L N 7.704 128.941 121.223 0.023 0.000 2.264 108 L HA 0.490 4.829 4.340 -0.002 0.000 0.289 108 L C -0.290 176.582 176.870 0.003 0.000 1.044 108 L CA -0.020 54.830 54.840 0.017 0.000 0.807 108 L CB 1.164 43.229 42.059 0.010 0.000 1.192 108 L HN 0.660 nan 8.230 nan 0.000 0.425 109 M N 4.904 124.502 119.600 -0.003 0.000 2.143 109 M HA 0.276 4.755 4.480 -0.002 0.000 0.348 109 M C -0.651 175.629 176.300 -0.034 0.000 1.375 109 M CA -0.313 54.987 55.300 -0.000 0.000 1.124 109 M CB 0.324 32.933 32.600 0.015 0.000 1.669 109 M HN 0.636 nan 8.290 nan 0.000 0.469 110 K N 4.244 124.610 120.400 -0.058 0.000 2.281 110 K HA 0.328 4.647 4.320 -0.002 0.000 0.272 110 K C -1.308 175.180 176.600 -0.186 0.000 1.048 110 K CA -0.224 55.972 56.287 -0.152 0.000 0.898 110 K CB 0.705 33.103 32.500 -0.170 0.000 1.128 110 K HN 0.696 nan 8.250 nan 0.000 0.460 111 D N 2.263 122.521 120.400 -0.238 0.000 2.946 111 D HA 0.291 4.930 4.640 -0.002 0.000 0.337 111 D C -1.305 174.768 176.300 -0.378 0.000 1.332 111 D CA -0.498 53.401 54.000 -0.169 0.000 0.935 111 D CB 0.645 41.467 40.800 0.036 0.000 1.440 111 D HN 0.280 nan 8.370 nan 0.000 0.540 112 F N 1.386 121.325 119.950 -0.017 0.000 2.319 112 F HA 0.472 4.998 4.527 -0.002 0.000 0.356 112 F C 0.311 176.110 175.800 -0.002 0.000 1.100 112 F CA -0.539 57.446 58.000 -0.025 0.000 1.220 112 F CB 0.488 39.469 39.000 -0.033 0.000 1.506 112 F HN 0.051 nan 8.300 nan 0.000 0.512 113 I N 3.298 123.908 120.570 0.066 0.000 2.436 113 I HA 0.096 4.265 4.170 -0.002 0.000 0.289 113 I C 0.985 177.139 176.117 0.062 0.000 1.083 113 I CA -0.050 61.293 61.300 0.071 0.000 1.372 113 I CB 0.848 38.876 38.000 0.047 0.000 1.408 113 I HN 0.458 nan 8.210 nan 0.000 0.516 114 V N 2.820 122.773 119.914 0.065 0.000 3.451 114 V HA 0.310 4.429 4.120 -0.002 0.000 0.288 114 V C 0.100 176.207 176.094 0.021 0.000 1.502 114 V CA -0.018 62.307 62.300 0.041 0.000 1.026 114 V CB -0.452 31.397 31.823 0.042 0.000 0.840 114 V HN 0.795 nan 8.190 nan 0.000 0.437 115 K N -0.640 119.774 120.400 0.024 0.000 2.536 115 K HA 0.557 4.876 4.320 -0.002 0.000 0.269 115 K C -0.133 176.449 176.600 -0.031 0.000 0.965 115 K CA -0.509 55.771 56.287 -0.012 0.000 0.860 115 K CB 2.237 34.738 32.500 0.002 0.000 1.423 115 K HN -0.090 nan 8.250 nan 0.000 0.438 116 E N 0.627 120.742 120.200 -0.142 0.000 2.130 116 E HA -0.235 4.114 4.350 -0.002 0.000 0.196 116 E C 1.628 178.205 176.600 -0.039 0.000 0.998 116 E CA 2.232 58.460 56.400 -0.286 0.000 0.806 116 E CB -0.064 29.190 29.700 -0.742 0.000 0.738 116 E HN 0.741 nan 8.360 nan 0.000 0.459 117 S N 0.729 116.435 115.700 0.010 0.000 2.442 117 S HA -0.237 4.232 4.470 -0.002 0.000 0.236 117 S C 1.871 176.550 174.600 0.133 0.000 1.007 117 S CA 1.026 59.284 58.200 0.097 0.000 0.965 117 S CB -0.187 63.065 63.200 0.087 0.000 0.773 117 S HN 0.257 nan 8.310 nan 0.000 0.504 118 Q N 0.405 120.284 119.800 0.132 0.000 2.230 118 Q HA 0.159 4.498 4.340 -0.002 0.000 0.202 118 Q C 2.080 178.159 176.000 0.131 0.000 0.963 118 Q CA 1.284 57.184 55.803 0.160 0.000 0.866 118 Q CB -0.320 28.518 28.738 0.167 0.000 0.931 118 Q HN 0.642 nan 8.270 nan 0.000 0.452 119 I N 0.764 121.438 120.570 0.173 0.000 2.353 119 I HA -0.218 3.950 4.170 -0.002 0.000 0.248 119 I C 1.405 177.609 176.117 0.145 0.000 1.119 119 I CA 0.713 62.136 61.300 0.206 0.000 1.417 119 I CB -0.143 38.092 38.000 0.391 0.000 1.078 119 I HN 0.118 nan 8.210 nan 0.000 0.421 120 D N 1.109 121.650 120.400 0.234 0.000 2.117 120 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 120 D C 1.726 178.044 176.300 0.029 0.000 0.987 120 D CA 1.273 55.372 54.000 0.165 0.000 0.829 120 D CB -0.360 40.585 40.800 0.242 0.000 0.961 120 D HN 0.272 nan 8.370 nan 0.000 0.460 121 D N 0.804 121.199 120.400 -0.007 0.000 2.092 121 D HA -0.137 4.502 4.640 -0.002 0.000 0.193 121 D C 2.063 178.210 176.300 -0.254 0.000 0.994 121 D CA 1.475 55.358 54.000 -0.195 0.000 0.828 121 D CB -0.414 40.158 40.800 -0.379 0.000 0.963 121 D HN 0.141 nan 8.370 nan 0.000 0.450 122 A N 0.218 122.945 122.820 -0.155 0.000 1.883 122 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 122 A C 2.256 179.750 177.584 -0.150 0.000 1.186 122 A CA 1.611 53.571 52.037 -0.128 0.000 0.624 122 A CB -1.176 17.802 19.000 -0.038 0.000 0.822 122 A HN 0.350 nan 8.150 nan 0.000 0.444 123 Y N 1.108 121.225 120.300 -0.306 0.000 2.145 123 Y HA -0.232 4.317 4.550 -0.002 0.000 0.286 123 Y C 2.143 177.887 175.900 -0.260 0.000 1.145 123 Y CA 2.247 60.109 58.100 -0.397 0.000 1.148 123 Y CB -0.594 37.330 38.460 -0.894 0.000 0.981 123 Y HN 0.471 nan 8.280 nan 0.000 0.507 124 N N -0.573 118.032 118.700 -0.159 0.000 2.223 124 N HA -0.159 4.580 4.740 -0.002 0.000 0.185 124 N C 1.215 176.620 175.510 -0.175 0.000 1.016 124 N CA 0.861 53.831 53.050 -0.133 0.000 0.863 124 N CB -0.117 38.374 38.487 0.007 0.000 0.983 124 N HN 0.207 nan 8.380 nan 0.000 0.429 125 L N -0.594 120.498 121.223 -0.219 0.000 2.492 125 L HA 0.144 4.483 4.340 -0.002 0.000 0.223 125 L C 1.605 178.353 176.870 -0.202 0.000 1.132 125 L CA 1.017 55.720 54.840 -0.228 0.000 0.850 125 L CB -0.908 40.956 42.059 -0.324 0.000 0.966 125 L HN 0.351 nan 8.230 nan 0.000 0.454 126 G N -1.739 106.915 108.800 -0.245 0.000 2.168 126 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.197 126 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.197 126 G C 0.553 175.348 174.900 -0.175 0.000 0.997 126 G CA 0.034 45.001 45.100 -0.222 0.000 0.658 126 G HN 0.620 nan 8.290 nan 0.000 0.513 127 A N 0.140 122.865 122.820 -0.157 0.000 2.386 127 A HA 0.575 4.894 4.320 -0.002 0.000 0.248 127 A C 1.070 178.607 177.584 -0.079 0.000 1.082 127 A CA 0.755 52.736 52.037 -0.093 0.000 0.789 127 A CB 0.364 19.325 19.000 -0.065 0.000 1.025 127 A HN 0.179 nan 8.150 nan 0.000 0.490 128 D N -0.579 119.800 120.400 -0.035 0.000 2.355 128 D HA 0.111 4.750 4.640 -0.002 0.000 0.206 128 D C 0.522 176.841 176.300 0.032 0.000 1.010 128 D CA 1.377 55.372 54.000 -0.008 0.000 0.875 128 D CB 0.609 41.403 40.800 -0.010 0.000 0.966 128 D HN 0.549 nan 8.370 nan 0.000 0.512 129 T N -0.438 114.139 114.554 0.038 0.000 2.739 129 T HA 0.449 4.798 4.350 -0.002 0.000 0.303 129 T C -1.854 172.873 174.700 0.044 0.000 1.389 129 T CA -0.689 61.452 62.100 0.068 0.000 1.001 129 T CB 1.524 70.468 68.868 0.126 0.000 1.436 129 T HN -0.128 nan 8.240 nan 0.000 0.500 130 V N 0.527 120.468 119.914 0.046 0.000 3.040 130 V HA 0.924 5.043 4.120 -0.002 0.000 0.312 130 V C -1.090 174.988 176.094 -0.025 0.000 1.115 130 V CA -1.135 61.172 62.300 0.013 0.000 0.998 130 V CB 1.643 33.486 31.823 0.034 0.000 1.042 130 V HN 0.914 nan 8.190 nan 0.000 0.433 131 L N 2.511 123.691 121.223 -0.071 0.000 2.307 131 L HA 0.694 5.033 4.340 -0.002 0.000 0.282 131 L C -0.802 176.005 176.870 -0.106 0.000 1.051 131 L CA -0.120 54.645 54.840 -0.126 0.000 0.804 131 L CB 0.985 42.932 42.059 -0.187 0.000 1.197 131 L HN 0.733 nan 8.230 nan 0.000 0.431 132 L N 6.473 127.636 121.223 -0.099 0.000 2.356 132 L HA 0.508 4.847 4.340 -0.002 0.000 0.277 132 L C -0.840 175.976 176.870 -0.090 0.000 0.996 132 L CA -0.515 54.283 54.840 -0.069 0.000 0.822 132 L CB 1.886 43.929 42.059 -0.026 0.000 1.256 132 L HN 0.555 nan 8.230 nan 0.000 0.413 133 I N 3.421 123.938 120.570 -0.088 0.000 2.312 133 I HA 0.136 4.305 4.170 -0.002 0.000 0.290 133 I C 1.202 177.294 176.117 -0.042 0.000 1.008 133 I CA -0.427 60.824 61.300 -0.082 0.000 1.226 133 I CB 1.848 39.788 38.000 -0.100 0.000 1.371 133 I HN 0.417 nan 8.210 nan 0.000 0.468 134 V N 6.155 126.046 119.914 -0.038 0.000 2.332 134 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 134 V C 2.414 178.498 176.094 -0.017 0.000 1.055 134 V CA 2.264 64.550 62.300 -0.023 0.000 1.038 134 V CB -0.796 31.014 31.823 -0.021 0.000 0.651 134 V HN 0.914 nan 8.190 nan 0.000 0.450 135 K N 1.481 121.869 120.400 -0.020 0.000 2.442 135 K HA -0.084 4.235 4.320 -0.002 0.000 0.198 135 K C 1.710 178.295 176.600 -0.025 0.000 1.044 135 K CA 1.960 58.236 56.287 -0.019 0.000 0.948 135 K CB -0.455 32.033 32.500 -0.020 0.000 0.762 135 K HN 0.708 nan 8.250 nan 0.000 0.472 136 I N -2.439 118.119 120.570 -0.020 0.000 4.057 136 I HA 0.279 4.448 4.170 -0.002 0.000 0.334 136 I C -0.142 175.968 176.117 -0.012 0.000 1.308 136 I CA -0.655 60.630 61.300 -0.024 0.000 1.125 136 I CB 0.246 38.244 38.000 -0.003 0.000 1.034 136 I HN -0.074 nan 8.210 nan 0.000 0.401 137 L N 1.640 122.860 121.223 -0.005 0.000 2.333 137 L HA 0.512 4.851 4.340 -0.002 0.000 0.269 137 L C 0.490 177.362 176.870 0.003 0.000 1.010 137 L CA -0.867 53.974 54.840 0.001 0.000 0.818 137 L CB 2.098 44.159 42.059 0.003 0.000 1.306 137 L HN 0.158 nan 8.230 nan 0.000 0.430 138 T N -3.370 111.188 114.554 0.007 0.000 2.788 138 T HA 0.070 4.419 4.350 -0.002 0.000 0.287 138 T C 0.883 175.587 174.700 0.006 0.000 1.007 138 T CA -0.403 61.702 62.100 0.008 0.000 1.005 138 T CB 1.276 70.150 68.868 0.010 0.000 1.012 138 T HN 0.801 nan 8.240 nan 0.000 0.530 139 E N 0.229 120.433 120.200 0.006 0.000 2.110 139 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 139 E C 2.283 178.887 176.600 0.007 0.000 0.988 139 E CA 0.903 57.306 56.400 0.006 0.000 0.804 139 E CB -0.068 29.636 29.700 0.006 0.000 0.745 139 E HN 0.698 nan 8.360 nan 0.000 0.458 140 R N 0.450 120.954 120.500 0.007 0.000 2.075 140 R HA -0.151 4.188 4.340 -0.002 0.000 0.232 140 R C 2.061 178.365 176.300 0.007 0.000 1.126 140 R CA 1.791 57.895 56.100 0.007 0.000 0.963 140 R CB -0.036 30.267 30.300 0.005 0.000 0.858 140 R HN 0.232 nan 8.270 nan 0.000 0.435 141 E N 0.535 120.738 120.200 0.006 0.000 2.077 141 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 141 E C 2.127 178.733 176.600 0.011 0.000 0.989 141 E CA 1.146 57.549 56.400 0.005 0.000 0.800 141 E CB -0.085 29.617 29.700 0.004 0.000 0.746 141 E HN 0.336 nan 8.360 nan 0.000 0.452 142 L N 1.180 122.410 121.223 0.011 0.000 2.017 142 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 142 L C 2.776 179.659 176.870 0.023 0.000 1.073 142 L CA 1.221 56.069 54.840 0.014 0.000 0.745 142 L CB -0.236 41.828 42.059 0.008 0.000 0.894 142 L HN 0.193 nan 8.230 nan 0.000 0.432 143 E N -0.539 119.673 120.200 0.020 0.000 2.110 143 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 143 E C 2.220 178.841 176.600 0.035 0.000 0.988 143 E CA 1.588 58.003 56.400 0.025 0.000 0.804 143 E CB 0.032 29.743 29.700 0.018 0.000 0.745 143 E HN 0.334 nan 8.360 nan 0.000 0.458 144 S N -0.096 115.623 115.700 0.031 0.000 2.368 144 S HA -0.062 4.407 4.470 -0.002 0.000 0.225 144 S C 2.192 176.835 174.600 0.072 0.000 1.030 144 S CA 0.906 59.130 58.200 0.039 0.000 0.999 144 S CB -0.148 63.060 63.200 0.013 0.000 0.844 144 S HN 0.284 nan 8.310 nan 0.000 0.459 145 L N 0.850 122.110 121.223 0.063 0.000 2.156 145 L HA -0.022 4.317 4.340 -0.002 0.000 0.208 145 L C 2.404 179.356 176.870 0.136 0.000 1.095 145 L CA 0.585 55.487 54.840 0.103 0.000 0.770 145 L CB -0.471 41.627 42.059 0.065 0.000 0.914 145 L HN 0.347 nan 8.230 nan 0.000 0.439 146 L N 0.138 121.414 121.223 0.089 0.000 2.017 146 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 146 L C 2.396 179.315 176.870 0.082 0.000 1.073 146 L CA 1.823 56.710 54.840 0.078 0.000 0.745 146 L CB -0.577 41.513 42.059 0.052 0.000 0.894 146 L HN 0.230 nan 8.230 nan 0.000 0.432 147 E N -1.805 118.442 120.200 0.079 0.000 2.077 147 E HA -0.299 4.050 4.350 -0.002 0.000 0.193 147 E C 2.179 178.820 176.600 0.068 0.000 0.989 147 E CA 1.447 57.883 56.400 0.060 0.000 0.800 147 E CB -0.318 29.416 29.700 0.056 0.000 0.746 147 E HN 0.617 nan 8.360 nan 0.000 0.452 148 Y N 0.439 120.735 120.300 -0.006 0.000 2.200 148 Y HA -0.179 4.370 4.550 -0.002 0.000 0.290 148 Y C 2.029 177.946 175.900 0.029 0.000 1.137 148 Y CA 1.590 59.680 58.100 -0.016 0.000 1.163 148 Y CB -0.421 38.047 38.460 0.013 0.000 0.988 148 Y HN 0.106 nan 8.280 nan 0.000 0.518 149 A N 0.316 123.225 122.820 0.149 0.000 1.902 149 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 149 A C 2.277 179.896 177.584 0.058 0.000 1.181 149 A CA 1.750 53.872 52.037 0.140 0.000 0.623 149 A CB -0.603 18.485 19.000 0.147 0.000 0.818 149 A HN 0.496 nan 8.150 nan 0.000 0.443 150 R N 0.273 120.786 120.500 0.021 0.000 2.152 150 R HA -0.107 4.232 4.340 -0.002 0.000 0.232 150 R C 2.436 178.691 176.300 -0.075 0.000 1.117 150 R CA 1.438 57.535 56.100 -0.007 0.000 0.981 150 R CB -0.337 29.963 30.300 -0.000 0.000 0.870 150 R HN 0.732 nan 8.270 nan 0.000 0.451 151 S N -0.588 115.002 115.700 -0.184 0.000 2.474 151 S HA -0.121 4.348 4.470 -0.002 0.000 0.235 151 S C 1.368 175.741 174.600 -0.379 0.000 0.997 151 S CA 0.714 58.731 58.200 -0.306 0.000 0.949 151 S CB -0.150 62.790 63.200 -0.434 0.000 0.766 151 S HN 0.314 nan 8.310 nan 0.000 0.517 152 Y N 1.647 121.775 120.300 -0.288 0.000 2.482 152 Y HA 0.395 4.944 4.550 -0.001 0.000 0.270 152 Y C 1.973 177.795 175.900 -0.131 0.000 1.152 152 Y CA -0.366 57.538 58.100 -0.328 0.000 1.292 152 Y CB 0.037 38.264 38.460 -0.388 0.000 1.070 152 Y HN 0.445 nan 8.280 nan 0.000 0.528 153 G N -0.025 108.809 108.800 0.056 0.000 2.144 153 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.218 153 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.218 153 G C 0.116 175.060 174.900 0.073 0.000 0.988 153 G CA -0.108 45.026 45.100 0.057 0.000 0.659 153 G HN 0.190 nan 8.290 nan 0.000 0.522 154 M N 0.266 119.923 119.600 0.095 0.000 2.318 154 M HA 0.577 5.056 4.480 -0.002 0.000 0.347 154 M C 0.006 176.354 176.300 0.079 0.000 1.175 154 M CA -0.572 54.783 55.300 0.092 0.000 1.075 154 M CB 1.593 34.262 32.600 0.115 0.000 1.614 154 M HN 0.083 nan 8.290 nan 0.000 0.456 155 E N 5.234 125.485 120.200 0.084 0.000 2.101 155 E HA 0.380 4.729 4.350 -0.002 0.000 0.260 155 E C -2.529 174.200 176.600 0.214 0.000 0.897 155 E CA -2.117 54.348 56.400 0.107 0.000 0.744 155 E CB 0.898 30.622 29.700 0.042 0.000 1.140 155 E HN 0.174 nan 8.360 nan 0.000 0.419 156 P HA 0.044 nan 4.420 nan 0.000 0.272 156 P C -0.619 176.747 177.300 0.111 0.000 1.223 156 P CA -0.619 62.563 63.100 0.137 0.000 0.784 156 P CB 0.794 32.538 31.700 0.073 0.000 0.923 157 L N 3.585 124.747 121.223 -0.102 0.000 2.278 157 L HA 0.333 4.672 4.340 -0.002 0.000 0.287 157 L C -0.265 176.454 176.870 -0.252 0.000 1.072 157 L CA -0.228 54.329 54.840 -0.473 0.000 0.819 157 L CB -0.484 41.168 42.059 -0.678 0.000 1.176 157 L HN 0.220 nan 8.230 nan 0.000 0.435 158 I N 5.163 125.613 120.570 -0.200 0.000 2.307 158 I HA 0.254 4.423 4.170 -0.002 0.000 0.289 158 I C 0.206 176.243 176.117 -0.134 0.000 1.021 158 I CA -0.335 60.894 61.300 -0.119 0.000 1.224 158 I CB 1.048 39.016 38.000 -0.053 0.000 1.376 158 I HN 0.629 nan 8.210 nan 0.000 0.470 159 E N 8.013 128.135 120.200 -0.129 0.000 2.229 159 E HA 0.439 4.788 4.350 -0.002 0.000 0.283 159 E C -0.845 175.710 176.600 -0.074 0.000 1.030 159 E CA -0.535 55.795 56.400 -0.115 0.000 0.836 159 E CB 1.057 30.680 29.700 -0.128 0.000 1.068 159 E HN 0.590 nan 8.360 nan 0.000 0.401 160 I N 1.335 121.868 120.570 -0.060 0.000 2.846 160 I HA 0.456 4.625 4.170 -0.002 0.000 0.307 160 I C -0.036 176.066 176.117 -0.026 0.000 1.053 160 I CA -0.786 60.492 61.300 -0.037 0.000 1.050 160 I CB 2.046 40.028 38.000 -0.030 0.000 1.239 160 I HN 0.511 nan 8.210 nan 0.000 0.439 161 N N 1.041 119.733 118.700 -0.013 0.000 2.104 161 N HA 0.083 4.822 4.740 -0.002 0.000 0.227 161 N C -0.953 174.558 175.510 0.001 0.000 1.321 161 N CA 0.096 53.145 53.050 -0.003 0.000 0.877 161 N CB 0.908 39.398 38.487 0.006 0.000 1.117 161 N HN 0.939 nan 8.380 nan 0.000 0.486 162 D N -1.187 119.212 120.400 -0.001 0.000 2.664 162 D HA 0.173 4.812 4.640 -0.002 0.000 0.292 162 D C 0.454 176.754 176.300 0.000 0.000 1.214 162 D CA -0.481 53.520 54.000 0.002 0.000 0.932 162 D CB 0.596 41.399 40.800 0.005 0.000 1.420 162 D HN -0.191 nan 8.370 nan 0.000 0.471 163 E N -0.615 119.587 120.200 0.002 0.000 2.110 163 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 163 E C 1.211 177.812 176.600 0.001 0.000 0.988 163 E CA 1.197 57.598 56.400 0.002 0.000 0.804 163 E CB -0.147 29.555 29.700 0.004 0.000 0.745 163 E HN 0.465 nan 8.360 nan 0.000 0.458 164 N N 0.766 119.467 118.700 0.002 0.000 2.120 164 N HA -0.163 4.576 4.740 -0.002 0.000 0.188 164 N C 1.370 176.880 175.510 -0.000 0.000 1.024 164 N CA 1.504 54.555 53.050 0.002 0.000 0.852 164 N CB 0.086 38.576 38.487 0.004 0.000 1.003 164 N HN 0.027 nan 8.380 nan 0.000 0.424 165 D N -0.099 120.300 120.400 -0.002 0.000 2.117 165 D HA -0.139 4.499 4.640 -0.002 0.000 0.197 165 D C 1.875 178.171 176.300 -0.007 0.000 0.987 165 D CA 0.565 54.561 54.000 -0.007 0.000 0.829 165 D CB -0.455 40.338 40.800 -0.011 0.000 0.961 165 D HN 0.235 nan 8.370 nan 0.000 0.460 166 L N 1.146 122.365 121.223 -0.006 0.000 2.017 166 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 166 L C 1.712 178.580 176.870 -0.002 0.000 1.073 166 L CA 1.887 56.723 54.840 -0.006 0.000 0.745 166 L CB -0.824 41.233 42.059 -0.004 0.000 0.894 166 L HN -0.114 nan 8.230 nan 0.000 0.432 167 D N -0.601 119.799 120.400 -0.000 0.000 2.104 167 D HA -0.237 4.402 4.640 -0.002 0.000 0.194 167 D C 2.160 178.461 176.300 0.002 0.000 0.994 167 D CA 1.945 55.946 54.000 0.001 0.000 0.830 167 D CB -0.174 40.627 40.800 0.002 0.000 0.959 167 D HN 0.506 nan 8.370 nan 0.000 0.452 168 I N 0.235 120.806 120.570 0.001 0.000 2.315 168 I HA -0.216 3.953 4.170 -0.002 0.000 0.248 168 I C 2.465 178.583 176.117 0.001 0.000 1.117 168 I CA 0.943 62.244 61.300 0.001 0.000 1.404 168 I CB -0.324 37.676 38.000 0.000 0.000 1.071 168 I HN 0.058 nan 8.210 nan 0.000 0.419 169 A N 0.720 123.539 122.820 -0.001 0.000 1.902 169 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 169 A C 2.146 179.733 177.584 0.005 0.000 1.181 169 A CA 1.464 53.500 52.037 -0.001 0.000 0.623 169 A CB -0.619 18.377 19.000 -0.007 0.000 0.818 169 A HN 0.278 nan 8.150 nan 0.000 0.443 170 L N -0.515 120.711 121.223 0.005 0.000 2.056 170 L HA -0.042 4.297 4.340 -0.002 0.000 0.207 170 L C 2.535 179.410 176.870 0.007 0.000 1.078 170 L CA 1.736 56.580 54.840 0.007 0.000 0.749 170 L CB -1.016 41.047 42.059 0.006 0.000 0.901 170 L HN 0.336 nan 8.230 nan 0.000 0.433 171 R N -0.214 120.290 120.500 0.006 0.000 2.120 171 R HA -0.102 4.237 4.340 -0.002 0.000 0.234 171 R C 1.996 178.301 176.300 0.008 0.000 1.123 171 R CA 1.577 57.681 56.100 0.006 0.000 0.975 171 R CB -0.402 29.901 30.300 0.005 0.000 0.866 171 R HN 0.521 nan 8.270 nan 0.000 0.446 172 I N -3.268 117.308 120.570 0.009 0.000 3.684 172 I HA 0.324 4.493 4.170 -0.002 0.000 0.304 172 I C 0.692 176.818 176.117 0.015 0.000 1.278 172 I CA 0.523 61.830 61.300 0.012 0.000 1.272 172 I CB 0.307 38.315 38.000 0.013 0.000 1.029 172 I HN 0.163 nan 8.210 nan 0.000 0.458 173 G N 1.675 110.484 108.800 0.014 0.000 2.171 173 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.238 173 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.238 173 G C 0.317 175.231 174.900 0.024 0.000 1.039 173 G CA -0.057 45.053 45.100 0.017 0.000 0.759 173 G HN 0.937 nan 8.290 nan 0.000 0.501 174 A N -0.565 122.271 122.820 0.026 0.000 2.462 174 A HA 0.710 5.029 4.320 -0.002 0.000 0.243 174 A C 1.248 178.862 177.584 0.050 0.000 1.076 174 A CA 0.728 52.788 52.037 0.039 0.000 0.773 174 A CB 0.288 19.305 19.000 0.028 0.000 1.010 174 A HN 0.584 nan 8.150 nan 0.000 0.493 175 R N 0.219 120.767 120.500 0.080 0.000 2.487 175 R HA 0.172 4.511 4.340 -0.002 0.000 0.272 175 R C -1.091 175.308 176.300 0.165 0.000 0.928 175 R CA 0.061 56.211 56.100 0.083 0.000 1.077 175 R CB 0.777 31.106 30.300 0.048 0.000 1.265 175 R HN 0.584 nan 8.270 nan 0.000 0.537 176 F N 1.946 121.882 119.950 -0.023 0.000 2.610 176 F HA 0.510 5.036 4.527 -0.002 0.000 0.355 176 F C -1.130 174.649 175.800 -0.035 0.000 1.140 176 F CA -1.869 56.112 58.000 -0.033 0.000 1.037 176 F CB 0.686 39.668 39.000 -0.031 0.000 1.287 176 F HN -0.206 nan 8.300 nan 0.000 0.457 177 I N 4.278 124.859 120.570 0.018 0.000 2.433 177 I HA 0.504 4.673 4.170 -0.002 0.000 0.292 177 I C 0.403 176.412 176.117 -0.180 0.000 1.001 177 I CA -0.939 60.301 61.300 -0.101 0.000 1.119 177 I CB 2.036 40.017 38.000 -0.031 0.000 1.289 177 I HN 0.682 nan 8.210 nan 0.000 0.438 178 G N 6.597 115.266 108.800 -0.218 0.000 2.335 178 G HA2 0.650 4.609 3.960 -0.002 0.000 0.316 178 G HA3 0.650 4.609 3.960 -0.002 0.000 0.316 178 G C -0.808 174.022 174.900 -0.117 0.000 1.129 178 G CA -0.345 44.636 45.100 -0.198 0.000 0.899 178 G HN 0.413 nan 8.290 nan 0.000 0.448 179 I N 2.371 122.888 120.570 -0.088 0.000 2.306 179 I HA 0.182 4.351 4.170 -0.002 0.000 0.288 179 I C 0.019 176.114 176.117 -0.037 0.000 1.036 179 I CA -0.857 60.412 61.300 -0.052 0.000 1.221 179 I CB 1.222 39.200 38.000 -0.037 0.000 1.385 179 I HN 0.274 nan 8.210 nan 0.000 0.472 180 N N 3.437 122.120 118.700 -0.029 0.000 2.408 180 N HA 0.092 4.831 4.740 -0.002 0.000 0.257 180 N C 1.112 176.628 175.510 0.009 0.000 1.064 180 N CA 0.007 53.052 53.050 -0.009 0.000 0.952 180 N CB 1.198 39.681 38.487 -0.008 0.000 1.093 180 N HN 0.604 nan 8.380 nan 0.000 0.490 181 S N 2.808 118.519 115.700 0.018 0.000 2.481 181 S HA -0.024 4.445 4.470 -0.002 0.000 0.231 181 S C 0.911 175.531 174.600 0.034 0.000 0.996 181 S CA 0.304 58.518 58.200 0.024 0.000 0.942 181 S CB 0.245 63.461 63.200 0.027 0.000 0.768 181 S HN 0.581 nan 8.310 nan 0.000 0.520 182 R N 1.758 122.284 120.500 0.044 0.000 2.265 182 R HA 0.212 4.551 4.340 -0.002 0.000 0.319 182 R C -1.333 175.011 176.300 0.072 0.000 1.006 182 R CA -0.527 55.610 56.100 0.062 0.000 0.880 182 R CB 0.594 30.942 30.300 0.080 0.000 1.077 182 R HN 0.106 nan 8.270 nan 0.000 0.454 183 D N 5.132 125.576 120.400 0.073 0.000 2.339 183 D HA 0.006 4.645 4.640 -0.002 0.000 0.256 183 D C 1.287 177.665 176.300 0.129 0.000 1.214 183 D CA 0.029 54.075 54.000 0.077 0.000 0.877 183 D CB 1.004 41.840 40.800 0.060 0.000 1.111 183 D HN 0.611 nan 8.370 nan 0.000 0.478 184 L N 3.147 124.459 121.223 0.148 0.000 2.127 184 L HA -0.158 4.181 4.340 -0.002 0.000 0.211 184 L C 2.238 179.296 176.870 0.314 0.000 1.089 184 L CA 1.054 56.053 54.840 0.265 0.000 0.757 184 L CB -0.154 42.021 42.059 0.193 0.000 0.899 184 L HN 0.555 nan 8.230 nan 0.000 0.434 185 E N -0.201 120.084 120.200 0.141 0.000 2.028 185 E HA -0.196 4.153 4.350 -0.002 0.000 0.190 185 E C 1.984 178.707 176.600 0.204 0.000 0.984 185 E CA 1.835 58.306 56.400 0.118 0.000 0.800 185 E CB 0.174 29.882 29.700 0.012 0.000 0.758 185 E HN 0.500 nan 8.360 nan 0.000 0.448 186 T N -2.189 112.448 114.554 0.137 0.000 3.044 186 T HA 0.140 4.489 4.350 -0.002 0.000 0.250 186 T C 1.256 176.010 174.700 0.089 0.000 1.081 186 T CA 0.317 62.477 62.100 0.101 0.000 1.040 186 T CB 0.084 68.989 68.868 0.062 0.000 0.962 186 T HN 0.316 nan 8.240 nan 0.000 0.506 187 L N -0.092 121.202 121.223 0.118 0.000 4.759 187 L HA -0.168 4.171 4.340 -0.002 0.000 0.419 187 L C 0.359 177.261 176.870 0.053 0.000 1.093 187 L CA 0.719 55.608 54.840 0.082 0.000 1.037 187 L CB -2.059 40.011 42.059 0.018 0.000 2.095 187 L HN 0.589 nan 8.230 nan 0.000 0.739 188 E N 1.622 121.854 120.200 0.053 0.000 2.331 188 E HA 0.480 4.829 4.350 -0.002 0.000 0.272 188 E C -0.152 176.472 176.600 0.040 0.000 1.036 188 E CA -0.493 55.930 56.400 0.038 0.000 0.864 188 E CB 0.912 30.632 29.700 0.034 0.000 1.035 188 E HN 0.315 nan 8.360 nan 0.000 0.408 189 I N 4.065 124.653 120.570 0.031 0.000 2.359 189 I HA 0.214 4.383 4.170 -0.002 0.000 0.294 189 I C -0.016 176.115 176.117 0.025 0.000 0.987 189 I CA -0.654 60.664 61.300 0.030 0.000 1.225 189 I CB 1.347 39.363 38.000 0.028 0.000 1.366 189 I HN 0.466 nan 8.210 nan 0.000 0.466 190 N N 6.221 124.936 118.700 0.024 0.000 2.609 190 N HA 0.208 4.947 4.740 -0.002 0.000 0.268 190 N C 0.154 175.676 175.510 0.019 0.000 1.106 190 N CA -0.378 52.684 53.050 0.020 0.000 0.823 190 N CB 1.349 39.848 38.487 0.019 0.000 1.263 190 N HN 0.536 nan 8.380 nan 0.000 0.533 191 K N 1.072 121.483 120.400 0.018 0.000 2.217 191 K HA -0.097 4.222 4.320 -0.002 0.000 0.202 191 K C 1.037 177.648 176.600 0.017 0.000 1.051 191 K CA 0.877 57.175 56.287 0.019 0.000 0.952 191 K CB 0.407 32.918 32.500 0.018 0.000 0.736 191 K HN 0.374 nan 8.250 nan 0.000 0.453 192 E N 1.480 121.689 120.200 0.015 0.000 2.106 192 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 192 E C 1.627 178.235 176.600 0.014 0.000 0.984 192 E CA 1.123 57.532 56.400 0.014 0.000 0.806 192 E CB -0.147 29.560 29.700 0.013 0.000 0.750 192 E HN 0.234 nan 8.360 nan 0.000 0.458 193 N N -0.091 118.617 118.700 0.013 0.000 2.188 193 N HA -0.212 4.527 4.740 -0.002 0.000 0.184 193 N C 1.885 177.402 175.510 0.011 0.000 1.018 193 N CA 1.115 54.173 53.050 0.012 0.000 0.858 193 N CB -0.053 38.441 38.487 0.013 0.000 0.989 193 N HN 0.284 nan 8.380 nan 0.000 0.426 194 Q N 0.702 120.509 119.800 0.013 0.000 2.084 194 Q HA -0.111 4.228 4.340 -0.002 0.000 0.202 194 Q C 2.048 178.056 176.000 0.013 0.000 0.978 194 Q CA 1.153 56.963 55.803 0.012 0.000 0.844 194 Q CB 0.079 28.827 28.738 0.017 0.000 0.898 194 Q HN 0.373 nan 8.270 nan 0.000 0.426 195 R N 0.198 120.708 120.500 0.017 0.000 2.092 195 R HA -0.094 4.244 4.340 -0.002 0.000 0.231 195 R C 2.456 178.764 176.300 0.014 0.000 1.119 195 R CA 1.139 57.250 56.100 0.018 0.000 0.970 195 R CB -0.200 30.112 30.300 0.021 0.000 0.864 195 R HN 0.142 nan 8.270 nan 0.000 0.440 196 K N 1.314 121.721 120.400 0.012 0.000 2.057 196 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 196 K C 2.037 178.642 176.600 0.007 0.000 1.049 196 K CA 1.245 57.538 56.287 0.009 0.000 0.931 196 K CB -0.056 32.450 32.500 0.009 0.000 0.714 196 K HN 0.163 nan 8.250 nan 0.000 0.440 197 L N 0.702 121.928 121.223 0.005 0.000 2.056 197 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 197 L C 2.495 179.365 176.870 0.000 0.000 1.078 197 L CA 0.901 55.742 54.840 0.002 0.000 0.749 197 L CB -0.353 41.705 42.059 -0.002 0.000 0.901 197 L HN 0.156 nan 8.230 nan 0.000 0.433 198 I N -0.010 120.561 120.570 0.001 0.000 2.208 198 I HA -0.323 3.846 4.170 -0.002 0.000 0.245 198 I C 2.666 178.785 176.117 0.004 0.000 1.097 198 I CA 1.768 63.068 61.300 0.000 0.000 1.363 198 I CB -0.309 37.694 38.000 0.005 0.000 1.051 198 I HN 0.361 nan 8.210 nan 0.000 0.413 199 S N 0.129 115.834 115.700 0.008 0.000 2.515 199 S HA -0.030 4.439 4.470 -0.002 0.000 0.231 199 S C 1.711 176.315 174.600 0.007 0.000 0.987 199 S CA 0.588 58.793 58.200 0.009 0.000 0.936 199 S CB -0.265 62.941 63.200 0.011 0.000 0.766 199 S HN 0.435 nan 8.310 nan 0.000 0.528 200 M N 0.626 120.229 119.600 0.005 0.000 2.441 200 M HA 0.401 4.880 4.480 -0.002 0.000 0.244 200 M C -0.250 176.053 176.300 0.004 0.000 1.122 200 M CA 0.176 55.479 55.300 0.005 0.000 1.041 200 M CB 0.115 32.717 32.600 0.004 0.000 1.438 200 M HN 0.224 nan 8.290 nan 0.000 0.484 201 I N 3.143 123.715 120.570 0.003 0.000 2.371 201 I HA 0.194 4.363 4.170 -0.002 0.000 0.290 201 I C -1.782 174.339 176.117 0.006 0.000 1.028 201 I CA -2.030 59.273 61.300 0.004 0.000 1.345 201 I CB 0.644 38.645 38.000 0.001 0.000 1.407 201 I HN -0.096 nan 8.210 nan 0.000 0.501 202 P HA -0.002 nan 4.420 nan 0.000 0.266 202 P C 0.673 177.978 177.300 0.009 0.000 1.195 202 P CA -0.113 62.992 63.100 0.008 0.000 0.768 202 P CB 0.706 32.410 31.700 0.008 0.000 0.838 203 S N 2.190 117.895 115.700 0.008 0.000 2.440 203 S HA -0.246 4.223 4.470 -0.002 0.000 0.238 203 S C 1.267 175.872 174.600 0.008 0.000 1.010 203 S CA 1.425 59.630 58.200 0.008 0.000 0.972 203 S CB -1.319 61.886 63.200 0.008 0.000 0.774 203 S HN 0.709 nan 8.310 nan 0.000 0.501 204 N N 0.425 119.129 118.700 0.007 0.000 2.461 204 N HA 0.091 4.830 4.740 -0.002 0.000 0.188 204 N C -0.181 175.334 175.510 0.009 0.000 1.134 204 N CA 0.019 53.072 53.050 0.005 0.000 0.878 204 N CB 0.002 38.491 38.487 0.003 0.000 0.972 204 N HN 0.241 nan 8.380 nan 0.000 0.456 205 V N 1.511 121.436 119.914 0.017 0.000 2.465 205 V HA 0.190 4.309 4.120 -0.002 0.000 0.279 205 V C 0.211 176.332 176.094 0.045 0.000 1.045 205 V CA -0.961 61.360 62.300 0.035 0.000 0.938 205 V CB 1.697 33.542 31.823 0.036 0.000 0.986 205 V HN 0.016 nan 8.190 nan 0.000 0.467 206 V N 6.105 126.065 119.914 0.077 0.000 2.470 206 V HA 0.204 4.323 4.120 -0.002 0.000 0.276 206 V C 0.349 176.544 176.094 0.170 0.000 1.040 206 V CA -0.325 62.034 62.300 0.099 0.000 1.008 206 V CB 0.510 32.359 31.823 0.044 0.000 0.990 206 V HN 0.804 nan 8.190 nan 0.000 0.477 207 K N 3.988 124.425 120.400 0.063 0.000 2.159 207 K HA 0.716 5.035 4.320 -0.002 0.000 0.266 207 K C -1.144 175.412 176.600 -0.074 0.000 0.975 207 K CA -0.627 55.657 56.287 -0.005 0.000 0.865 207 K CB 2.191 34.669 32.500 -0.037 0.000 1.087 207 K HN 0.432 nan 8.250 nan 0.000 0.446 208 V N 2.217 122.059 119.914 -0.120 0.000 2.444 208 V HA 0.401 4.520 4.120 -0.002 0.000 0.294 208 V C -0.403 175.584 176.094 -0.178 0.000 1.022 208 V CA -1.040 61.148 62.300 -0.188 0.000 0.850 208 V CB 1.499 33.211 31.823 -0.185 0.000 0.992 208 V HN 0.915 nan 8.190 nan 0.000 0.426 209 A N 4.656 127.347 122.820 -0.214 0.000 2.328 209 A HA 0.712 5.031 4.320 -0.002 0.000 0.284 209 A C -0.005 177.568 177.584 -0.018 0.000 1.160 209 A CA -0.308 51.683 52.037 -0.076 0.000 0.818 209 A CB 0.308 19.318 19.000 0.017 0.000 1.087 209 A HN 0.857 nan 8.150 nan 0.000 0.504 210 E N 1.403 121.598 120.200 -0.008 0.000 2.256 210 E HA 0.632 4.981 4.350 -0.002 0.000 0.267 210 E C -0.832 175.785 176.600 0.028 0.000 0.892 210 E CA -0.715 55.689 56.400 0.007 0.000 0.775 210 E CB 1.756 31.441 29.700 -0.025 0.000 1.207 210 E HN 0.784 nan 8.360 nan 0.000 0.420 211 S N 0.248 115.973 115.700 0.042 0.000 3.223 211 S HA -0.052 4.417 4.470 -0.002 0.000 0.856 211 S C 0.772 175.396 174.600 0.040 0.000 1.079 211 S CA 0.411 58.639 58.200 0.047 0.000 1.166 211 S CB -0.590 62.639 63.200 0.048 0.000 0.818 211 S HN 1.292 nan 8.310 nan 0.000 0.256 212 G N 0.637 109.460 108.800 0.038 0.000 2.155 212 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.257 212 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.257 212 G C -0.029 174.877 174.900 0.010 0.000 0.983 212 G CA 0.480 45.597 45.100 0.027 0.000 0.676 212 G HN 1.011 nan 8.290 nan 0.000 0.528 213 I N 1.575 122.142 120.570 -0.005 0.000 2.325 213 I HA 0.416 4.585 4.170 -0.002 0.000 0.291 213 I C 1.342 177.416 176.117 -0.072 0.000 1.019 213 I CA 0.333 61.588 61.300 -0.075 0.000 1.302 213 I CB 1.672 39.588 38.000 -0.140 0.000 1.401 213 I HN 0.217 nan 8.210 nan 0.000 0.485 214 S N 3.604 119.273 115.700 -0.051 0.000 2.649 214 S HA 0.244 4.713 4.470 -0.002 0.000 0.246 214 S C 0.071 174.760 174.600 0.149 0.000 1.057 214 S CA -0.489 57.757 58.200 0.076 0.000 1.051 214 S CB 0.114 63.361 63.200 0.078 0.000 1.018 214 S HN 0.715 nan 8.310 nan 0.000 0.569 215 E N 0.388 120.576 120.200 -0.020 0.000 2.383 215 E HA 0.463 4.812 4.350 -0.002 0.000 0.275 215 E C 0.054 176.594 176.600 -0.100 0.000 0.918 215 E CA -1.203 55.250 56.400 0.088 0.000 0.764 215 E CB 1.315 31.065 29.700 0.083 0.000 1.252 215 E HN -0.016 nan 8.360 nan 0.000 0.449 216 R N 1.465 122.013 120.500 0.081 0.000 2.105 216 R HA -0.229 4.110 4.340 -0.002 0.000 0.239 216 R C 1.515 177.763 176.300 -0.087 0.000 1.135 216 R CA 2.347 58.443 56.100 -0.006 0.000 0.967 216 R CB -0.279 30.105 30.300 0.139 0.000 0.861 216 R HN 0.630 nan 8.270 nan 0.000 0.442 217 N N 0.613 119.289 118.700 -0.041 0.000 2.223 217 N HA -0.171 4.568 4.740 -0.002 0.000 0.185 217 N C 1.191 176.655 175.510 -0.076 0.000 1.016 217 N CA 1.627 54.650 53.050 -0.044 0.000 0.863 217 N CB 0.070 38.547 38.487 -0.016 0.000 0.983 217 N HN 0.397 nan 8.380 nan 0.000 0.429 218 E N -0.252 119.883 120.200 -0.108 0.000 2.072 218 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 218 E C 1.949 178.447 176.600 -0.170 0.000 0.985 218 E CA 0.935 57.269 56.400 -0.110 0.000 0.801 218 E CB -0.059 29.570 29.700 -0.118 0.000 0.750 218 E HN 0.466 nan 8.360 nan 0.000 0.452 219 I N 1.093 121.458 120.570 -0.343 0.000 2.163 219 I HA -0.262 3.906 4.170 -0.002 0.000 0.243 219 I C 2.292 178.202 176.117 -0.346 0.000 1.085 219 I CA 1.100 62.011 61.300 -0.649 0.000 1.347 219 I CB -0.132 37.348 38.000 -0.867 0.000 1.044 219 I HN 0.026 nan 8.210 nan 0.000 0.408 220 E N 0.940 121.030 120.200 -0.184 0.000 2.077 220 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 220 E C 2.056 178.652 176.600 -0.006 0.000 0.989 220 E CA 1.253 57.614 56.400 -0.065 0.000 0.800 220 E CB -0.098 29.578 29.700 -0.041 0.000 0.746 220 E HN 0.439 nan 8.360 nan 0.000 0.452 221 E N -0.434 119.760 120.200 -0.011 0.000 2.077 221 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 221 E C 1.765 178.401 176.600 0.060 0.000 0.989 221 E CA 0.659 57.071 56.400 0.020 0.000 0.800 221 E CB -0.047 29.659 29.700 0.009 0.000 0.746 221 E HN 0.111 nan 8.360 nan 0.000 0.452 222 L N 0.710 121.990 121.223 0.096 0.000 2.093 222 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 222 L C 2.344 179.352 176.870 0.229 0.000 1.085 222 L CA 1.415 56.368 54.840 0.190 0.000 0.755 222 L CB -0.668 41.605 42.059 0.356 0.000 0.904 222 L HN -0.028 nan 8.230 nan 0.000 0.435 223 R N 0.979 121.645 120.500 0.276 0.000 2.096 223 R HA -0.185 4.154 4.340 -0.002 0.000 0.235 223 R C 2.202 178.581 176.300 0.132 0.000 1.127 223 R CA 1.689 57.947 56.100 0.264 0.000 0.968 223 R CB -0.252 30.196 30.300 0.247 0.000 0.861 223 R HN 0.540 nan 8.270 nan 0.000 0.440 224 K N -0.802 119.654 120.400 0.093 0.000 2.288 224 K HA -0.061 4.258 4.320 -0.002 0.000 0.201 224 K C 1.015 177.647 176.600 0.054 0.000 1.048 224 K CA 0.991 57.315 56.287 0.061 0.000 0.956 224 K CB -0.035 32.492 32.500 0.044 0.000 0.746 224 K HN 0.086 nan 8.250 nan 0.000 0.461 225 L N 0.578 121.839 121.223 0.062 0.000 2.591 225 L HA 0.243 4.582 4.340 -0.002 0.000 0.228 225 L C 1.269 178.163 176.870 0.039 0.000 1.133 225 L CA 1.403 56.272 54.840 0.047 0.000 0.880 225 L CB 0.014 42.102 42.059 0.048 0.000 1.033 225 L HN 0.654 nan 8.230 nan 0.000 0.450 226 G N -1.485 107.343 108.800 0.047 0.000 2.179 226 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.220 226 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.220 226 G C 0.289 175.194 174.900 0.008 0.000 0.990 226 G CA 0.022 45.140 45.100 0.030 0.000 0.646 226 G HN 0.067 nan 8.290 nan 0.000 0.517 227 V N 1.134 121.050 119.914 0.002 0.000 2.529 227 V HA 0.175 4.294 4.120 -0.002 0.000 0.292 227 V C 1.520 177.514 176.094 -0.166 0.000 1.028 227 V CA 1.042 63.273 62.300 -0.115 0.000 1.074 227 V CB 1.073 32.792 31.823 -0.174 0.000 0.958 227 V HN 0.431 nan 8.190 nan 0.000 0.481 228 N N 2.566 121.155 118.700 -0.185 0.000 2.290 228 N HA 0.276 5.015 4.740 -0.002 0.000 0.179 228 N C 0.340 175.726 175.510 -0.207 0.000 1.016 228 N CA 0.978 53.956 53.050 -0.120 0.000 0.871 228 N CB 0.106 38.567 38.487 -0.043 0.000 0.987 228 N HN 0.809 nan 8.380 nan 0.000 0.431 229 A N -0.361 122.199 122.820 -0.433 0.000 2.569 229 A HA 0.739 5.058 4.320 -0.002 0.000 0.290 229 A C -1.820 175.252 177.584 -0.852 0.000 1.136 229 A CA -0.633 51.153 52.037 -0.419 0.000 0.710 229 A CB 0.928 19.870 19.000 -0.096 0.000 1.303 229 A HN 0.043 nan 8.150 nan 0.000 0.413 230 F N -0.077 119.890 119.950 0.028 0.000 2.539 230 F HA 0.563 5.089 4.527 -0.002 0.000 0.318 230 F C -0.323 175.484 175.800 0.011 0.000 1.135 230 F CA -0.406 57.595 58.000 0.002 0.000 0.915 230 F CB 2.093 41.077 39.000 -0.027 0.000 1.176 230 F HN 0.488 nan 8.300 nan 0.000 0.440 231 L N 5.254 126.545 121.223 0.113 0.000 2.265 231 L HA 0.651 4.990 4.340 -0.002 0.000 0.289 231 L C -1.100 175.836 176.870 0.110 0.000 1.033 231 L CA -0.284 54.608 54.840 0.088 0.000 0.814 231 L CB 0.514 42.586 42.059 0.021 0.000 1.203 231 L HN 0.584 nan 8.230 nan 0.000 0.423 232 I N 4.521 125.174 120.570 0.138 0.000 2.466 232 I HA 0.405 4.574 4.170 -0.002 0.000 0.289 232 I C 0.496 176.718 176.117 0.174 0.000 1.026 232 I CA -0.369 61.018 61.300 0.144 0.000 1.078 232 I CB 1.975 40.074 38.000 0.164 0.000 1.249 232 I HN 0.699 nan 8.210 nan 0.000 0.429 233 G N 2.441 111.328 108.800 0.144 0.000 2.531 233 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.210 233 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.210 233 G C 1.128 176.100 174.900 0.120 0.000 1.547 233 G CA 0.358 45.541 45.100 0.138 0.000 0.740 233 G HN 0.490 nan 8.290 nan 0.000 0.611 234 S N 1.623 117.373 115.700 0.083 0.000 2.368 234 S HA -0.224 4.245 4.470 -0.002 0.000 0.226 234 S C 2.740 177.387 174.600 0.079 0.000 1.044 234 S CA 2.357 60.591 58.200 0.057 0.000 1.062 234 S CB -0.488 62.737 63.200 0.042 0.000 0.931 234 S HN 0.601 nan 8.310 nan 0.000 0.440 235 S N 1.691 117.465 115.700 0.123 0.000 2.399 235 S HA 0.039 4.508 4.470 -0.002 0.000 0.231 235 S C 1.746 176.434 174.600 0.147 0.000 1.022 235 S CA 0.881 59.167 58.200 0.143 0.000 0.983 235 S CB -0.570 62.762 63.200 0.221 0.000 0.803 235 S HN 0.423 nan 8.310 nan 0.000 0.480 236 L N -0.136 121.210 121.223 0.206 0.000 2.270 236 L HA 0.124 4.463 4.340 -0.002 0.000 0.210 236 L C 2.729 179.760 176.870 0.268 0.000 1.104 236 L CA 0.524 55.508 54.840 0.239 0.000 0.804 236 L CB -0.459 41.800 42.059 0.332 0.000 0.937 236 L HN 0.279 nan 8.230 nan 0.000 0.450 237 M N -0.265 119.432 119.600 0.161 0.000 2.132 237 M HA -0.125 4.354 4.480 -0.002 0.000 0.263 237 M C 2.392 178.695 176.300 0.006 0.000 1.065 237 M CA 1.656 56.956 55.300 0.000 0.000 1.122 237 M CB -0.852 31.671 32.600 -0.127 0.000 1.365 237 M HN 0.211 nan 8.290 nan 0.000 0.411 238 R N 0.113 120.623 120.500 0.018 0.000 2.090 238 R HA 0.045 4.384 4.340 -0.002 0.000 0.228 238 R C 0.158 176.458 176.300 -0.001 0.000 1.110 238 R CA 0.759 56.859 56.100 0.000 0.000 0.973 238 R CB -0.119 30.183 30.300 0.003 0.000 0.869 238 R HN 0.430 nan 8.270 nan 0.000 0.440 239 N N 0.254 118.961 118.700 0.011 0.000 2.675 239 N HA 0.165 4.904 4.740 -0.002 0.000 0.254 239 N C -2.444 173.042 175.510 -0.039 0.000 1.224 239 N CA -1.131 51.900 53.050 -0.033 0.000 0.777 239 N CB 2.079 40.534 38.487 -0.053 0.000 1.256 239 N HN -0.163 nan 8.380 nan 0.000 0.531 240 P HA -0.215 nan 4.420 nan 0.000 0.216 240 P C 1.499 178.735 177.300 -0.107 0.000 1.153 240 P CA 1.361 64.408 63.100 -0.089 0.000 0.858 240 P CB 0.326 31.811 31.700 -0.358 0.000 0.789 241 E N 0.714 120.794 120.200 -0.200 0.000 2.401 241 E HA -0.223 4.126 4.350 -0.002 0.000 0.199 241 E C 1.627 178.143 176.600 -0.141 0.000 1.023 241 E CA 1.270 57.627 56.400 -0.073 0.000 0.859 241 E CB -0.712 28.935 29.700 -0.089 0.000 0.780 241 E HN 0.174 nan 8.360 nan 0.000 0.523 242 K N 0.823 121.093 120.400 -0.217 0.000 2.280 242 K HA 0.013 4.332 4.320 -0.002 0.000 0.202 242 K C 2.077 178.288 176.600 -0.648 0.000 1.047 242 K CA 0.700 56.715 56.287 -0.453 0.000 0.942 242 K CB -0.337 31.864 32.500 -0.499 0.000 0.739 242 K HN 0.253 nan 8.250 nan 0.000 0.457 243 I N 0.540 120.927 120.570 -0.306 0.000 2.361 243 I HA -0.318 3.851 4.170 -0.002 0.000 0.251 243 I C 1.435 177.443 176.117 -0.182 0.000 1.133 243 I CA 1.398 62.611 61.300 -0.146 0.000 1.413 243 I CB 0.068 38.092 38.000 0.039 0.000 1.073 243 I HN 0.161 nan 8.210 nan 0.000 0.424 244 K N 0.235 120.462 120.400 -0.289 0.000 2.097 244 K HA -0.258 4.061 4.320 -0.002 0.000 0.206 244 K C 1.986 178.500 176.600 -0.143 0.000 1.049 244 K CA 1.677 57.806 56.287 -0.263 0.000 0.933 244 K CB -0.170 32.166 32.500 -0.274 0.000 0.717 244 K HN 0.448 nan 8.250 nan 0.000 0.442 245 E N 0.025 120.105 120.200 -0.201 0.000 2.152 245 E HA -0.131 4.218 4.350 -0.002 0.000 0.192 245 E C 1.503 178.111 176.600 0.013 0.000 0.983 245 E CA 0.739 57.057 56.400 -0.137 0.000 0.818 245 E CB 0.119 29.682 29.700 -0.228 0.000 0.758 245 E HN 0.144 nan 8.360 nan 0.000 0.467 246 F N 0.821 120.751 119.950 -0.034 0.000 2.259 246 F HA -0.004 4.522 4.527 -0.002 0.000 0.298 246 F C 2.133 177.913 175.800 -0.032 0.000 1.088 246 F CA 0.500 58.475 58.000 -0.042 0.000 1.358 246 F CB -0.446 38.535 39.000 -0.031 0.000 1.040 246 F HN 0.128 nan 8.300 nan 0.000 0.505 247 I N -1.000 119.677 120.570 0.178 0.000 3.749 247 I HA 0.178 4.347 4.170 -0.002 0.000 0.314 247 I C 0.186 176.351 176.117 0.080 0.000 1.267 247 I CA -0.165 61.214 61.300 0.132 0.000 1.169 247 I CB -0.910 37.183 38.000 0.156 0.000 1.009 247 I HN -0.121 nan 8.210 nan 0.000 0.444 248 L N 0.000 121.259 121.223 0.060 0.000 2.949 248 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 248 L CA 0.000 54.861 54.840 0.036 0.000 0.813 248 L CB 0.000 42.072 42.059 0.021 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502