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 1xdz_1_A DATA FIRST_RESID 0 DATA SEQUENCE NMNIEEFTSG LAEKGISLSP RQLEQFELYY DMLVEWNEKI NLTSITEKKE DATA SEQUENCE VYLKHFYDSI TAAFYVDFNQ VNTICDVGAG AGFPSLPIKI CFPHLHVTIV DATA SEQUENCE DSLNKRITFL EKLSEALQLE NTTFCHDRAE TFGQRKDVRE SYDIVTARAV DATA SEQUENCE ARLSVLSELC LPLVKKNGLF VALKAAXAEE ELNAGKKAIT TLGGELENIH DATA SEQUENCE SFKLPIEESD RNIMVIRKIK NTPKKYPRKP GTPNKSPIE 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 0 N HA 0.000 nan 4.740 nan 0.000 0.220 0 N C 0.000 175.462 175.510 -0.080 0.000 1.280 0 N CA 0.000 53.005 53.050 -0.076 0.000 0.885 0 N CB 0.000 38.450 38.487 -0.061 0.000 1.341 1 M N 1.880 121.428 119.600 -0.087 0.000 2.061 1 M HA 0.388 4.868 4.480 0.001 0.000 0.346 1 M C -0.456 175.774 176.300 -0.117 0.000 1.112 1 M CA -0.648 54.606 55.300 -0.076 0.000 1.021 1 M CB 0.373 32.951 32.600 -0.037 0.000 1.530 1 M HN 0.276 nan 8.290 nan 0.000 0.437 2 N N 4.498 123.132 118.700 -0.110 0.000 2.347 2 N HA 0.171 4.912 4.740 0.001 0.000 0.253 2 N C 0.650 176.069 175.510 -0.152 0.000 1.274 2 N CA -0.617 52.337 53.050 -0.160 0.000 0.941 2 N CB 0.540 38.960 38.487 -0.112 0.000 1.200 2 N HN 0.575 nan 8.380 nan 0.000 0.514 3 I N -0.862 119.582 120.570 -0.211 0.000 2.208 3 I HA -0.185 3.986 4.170 0.001 0.000 0.245 3 I C 2.183 178.334 176.117 0.057 0.000 1.097 3 I CA 1.487 62.711 61.300 -0.127 0.000 1.363 3 I CB -1.186 36.731 38.000 -0.138 0.000 1.051 3 I HN 0.757 nan 8.210 nan 0.000 0.413 4 E N 1.432 121.640 120.200 0.013 0.000 2.106 4 E HA -0.222 4.128 4.350 0.001 0.000 0.192 4 E C 1.955 178.579 176.600 0.041 0.000 0.984 4 E CA 1.294 57.712 56.400 0.030 0.000 0.806 4 E CB 0.116 29.817 29.700 0.003 0.000 0.750 4 E HN 0.548 nan 8.360 nan 0.000 0.458 5 E N -0.402 119.816 120.200 0.030 0.000 2.072 5 E HA -0.159 4.192 4.350 0.001 0.000 0.191 5 E C 1.936 178.578 176.600 0.071 0.000 0.985 5 E CA 1.001 57.412 56.400 0.017 0.000 0.801 5 E CB -0.306 29.383 29.700 -0.019 0.000 0.750 5 E HN 0.201 nan 8.360 nan 0.000 0.452 6 F N 1.832 121.767 119.950 -0.025 0.000 2.046 6 F HA -0.247 4.281 4.527 0.000 0.000 0.297 6 F C 2.317 178.185 175.800 0.112 0.000 1.123 6 F CA 1.915 59.959 58.000 0.073 0.000 1.199 6 F CB -0.669 38.409 39.000 0.129 0.000 0.972 6 F HN -0.107 nan 8.300 nan 0.000 0.474 7 T N -0.186 114.423 114.554 0.092 0.000 2.708 7 T HA -0.211 4.139 4.350 0.001 0.000 0.266 7 T C 2.253 176.926 174.700 -0.045 0.000 1.037 7 T CA 2.036 64.126 62.100 -0.017 0.000 1.146 7 T CB -0.797 68.119 68.868 0.081 0.000 0.865 7 T HN 0.483 nan 8.240 nan 0.000 0.435 8 S N 1.296 116.990 115.700 -0.009 0.000 2.387 8 S HA 0.043 4.514 4.470 0.001 0.000 0.226 8 S C 2.420 177.005 174.600 -0.026 0.000 1.026 8 S CA 1.073 59.261 58.200 -0.020 0.000 0.972 8 S CB -1.070 62.122 63.200 -0.013 0.000 0.814 8 S HN 0.511 nan 8.310 nan 0.000 0.477 9 G N 2.167 110.963 108.800 -0.006 0.000 2.440 9 G HA2 -0.064 3.897 3.960 0.001 0.000 0.218 9 G HA3 -0.064 3.897 3.960 0.001 0.000 0.218 9 G C 1.465 176.413 174.900 0.080 0.000 1.154 9 G CA 0.997 46.128 45.100 0.052 0.000 0.767 9 G HN 0.510 nan 8.290 nan 0.000 0.552 10 L N 0.570 121.810 121.223 0.029 0.000 2.056 10 L HA 0.011 4.351 4.340 0.001 0.000 0.207 10 L C 3.422 180.242 176.870 -0.083 0.000 1.078 10 L CA 0.839 55.660 54.840 -0.031 0.000 0.749 10 L CB -0.461 41.498 42.059 -0.166 0.000 0.901 10 L HN 0.298 nan 8.230 nan 0.000 0.433 11 A N 0.238 123.011 122.820 -0.077 0.000 1.908 11 A HA -0.256 4.065 4.320 0.001 0.000 0.218 11 A C 2.134 179.664 177.584 -0.091 0.000 1.181 11 A CA 1.866 53.861 52.037 -0.070 0.000 0.627 11 A CB -0.518 18.452 19.000 -0.050 0.000 0.818 11 A HN 0.464 nan 8.150 nan 0.000 0.445 12 E N -0.515 119.621 120.200 -0.105 0.000 2.209 12 E HA -0.150 4.201 4.350 0.001 0.000 0.196 12 E C 1.055 177.526 176.600 -0.215 0.000 0.993 12 E CA 1.010 57.331 56.400 -0.133 0.000 0.819 12 E CB 0.015 29.642 29.700 -0.122 0.000 0.745 12 E HN 0.356 nan 8.360 nan 0.000 0.477 13 K N -0.760 119.456 120.400 -0.307 0.000 2.372 13 K HA 0.133 4.453 4.320 0.001 0.000 0.200 13 K C 0.810 177.264 176.600 -0.244 0.000 1.022 13 K CA 0.595 56.594 56.287 -0.480 0.000 1.125 13 K CB 1.359 33.161 32.500 -1.164 0.000 0.855 13 K HN 0.233 nan 8.250 nan 0.000 0.524 14 G N 1.693 110.413 108.800 -0.134 0.000 2.141 14 G HA2 -0.228 3.733 3.960 0.001 0.000 0.231 14 G HA3 -0.228 3.733 3.960 0.001 0.000 0.231 14 G C 0.007 174.901 174.900 -0.010 0.000 0.984 14 G CA -0.315 44.753 45.100 -0.053 0.000 0.660 14 G HN 0.278 nan 8.290 nan 0.000 0.525 15 I N 2.131 122.686 120.570 -0.024 0.000 2.390 15 I HA 0.406 4.577 4.170 0.001 0.000 0.283 15 I C -0.047 176.033 176.117 -0.061 0.000 1.016 15 I CA -0.480 60.800 61.300 -0.034 0.000 1.151 15 I CB 1.844 39.852 38.000 0.012 0.000 1.293 15 I HN 0.032 nan 8.210 nan 0.000 0.458 16 S N 7.317 122.980 115.700 -0.061 0.000 2.420 16 S HA 0.519 4.990 4.470 0.001 0.000 0.313 16 S C -0.093 174.486 174.600 -0.035 0.000 1.079 16 S CA -0.610 57.564 58.200 -0.043 0.000 1.104 16 S CB 0.588 63.769 63.200 -0.031 0.000 0.969 16 S HN 0.365 nan 8.310 nan 0.000 0.471 17 L N 3.418 124.636 121.223 -0.009 0.000 2.349 17 L HA 0.345 4.686 4.340 0.001 0.000 0.275 17 L C 1.051 177.947 176.870 0.043 0.000 1.115 17 L CA -0.511 54.351 54.840 0.036 0.000 0.820 17 L CB 0.773 42.901 42.059 0.114 0.000 1.135 17 L HN 0.646 nan 8.230 nan 0.000 0.445 18 S N 2.375 118.096 115.700 0.036 0.000 2.632 18 S HA 0.310 4.781 4.470 0.001 0.000 0.267 18 S C -1.877 172.758 174.600 0.058 0.000 1.276 18 S CA -1.168 57.051 58.200 0.033 0.000 0.998 18 S CB 1.125 64.333 63.200 0.013 0.000 0.953 18 S HN 0.404 nan 8.310 nan 0.000 0.547 19 P HA -0.134 nan 4.420 nan 0.000 0.216 19 P C 1.653 178.988 177.300 0.059 0.000 1.150 19 P CA 1.166 64.302 63.100 0.060 0.000 0.843 19 P CB -0.009 31.717 31.700 0.043 0.000 0.787 20 R N 0.122 120.642 120.500 0.034 0.000 2.073 20 R HA -0.187 4.153 4.340 0.001 0.000 0.234 20 R C 2.202 178.509 176.300 0.010 0.000 1.134 20 R CA 1.738 57.847 56.100 0.015 0.000 0.952 20 R CB -0.547 29.748 30.300 -0.007 0.000 0.850 20 R HN 0.198 nan 8.270 nan 0.000 0.433 21 Q N 0.231 120.045 119.800 0.024 0.000 2.084 21 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 21 Q C 2.280 178.365 176.000 0.141 0.000 0.978 21 Q CA 1.639 57.454 55.803 0.020 0.000 0.844 21 Q CB -0.062 28.713 28.738 0.061 0.000 0.898 21 Q HN 0.381 nan 8.270 nan 0.000 0.426 22 L N 0.527 121.886 121.223 0.228 0.000 2.046 22 L HA -0.190 4.151 4.340 0.001 0.000 0.208 22 L C 2.372 179.399 176.870 0.262 0.000 1.077 22 L CA 0.890 55.933 54.840 0.338 0.000 0.747 22 L CB -0.298 41.921 42.059 0.267 0.000 0.896 22 L HN 0.183 nan 8.230 nan 0.000 0.432 23 E N -0.020 120.269 120.200 0.148 0.000 2.150 23 E HA -0.220 4.130 4.350 0.001 0.000 0.193 23 E C 2.192 178.842 176.600 0.082 0.000 0.985 23 E CA 1.010 57.481 56.400 0.118 0.000 0.814 23 E CB -0.088 29.656 29.700 0.074 0.000 0.752 23 E HN 0.583 nan 8.360 nan 0.000 0.466 24 Q N -0.585 119.208 119.800 -0.013 0.000 2.084 24 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 24 Q C 2.011 177.919 176.000 -0.154 0.000 0.978 24 Q CA 1.245 56.962 55.803 -0.143 0.000 0.844 24 Q CB -0.204 28.358 28.738 -0.293 0.000 0.898 24 Q HN 0.234 nan 8.270 nan 0.000 0.426 25 F N 1.133 121.085 119.950 0.002 0.000 2.234 25 F HA -0.130 4.398 4.527 0.002 0.000 0.299 25 F C 2.273 178.148 175.800 0.124 0.000 1.087 25 F CA 0.883 58.771 58.000 -0.187 0.000 1.340 25 F CB -0.109 38.664 39.000 -0.378 0.000 1.031 25 F HN 0.040 nan 8.300 nan 0.000 0.500 26 E N 0.293 120.742 120.200 0.415 0.000 2.072 26 E HA -0.163 4.188 4.350 0.001 0.000 0.191 26 E C 2.441 179.283 176.600 0.403 0.000 0.985 26 E CA 1.030 57.700 56.400 0.450 0.000 0.801 26 E CB -0.599 29.292 29.700 0.318 0.000 0.750 26 E HN 0.401 nan 8.360 nan 0.000 0.452 27 L N -0.149 121.233 121.223 0.265 0.000 2.056 27 L HA -0.168 4.172 4.340 0.001 0.000 0.207 27 L C 2.565 179.593 176.870 0.264 0.000 1.078 27 L CA 1.108 56.068 54.840 0.201 0.000 0.749 27 L CB -0.528 41.579 42.059 0.080 0.000 0.901 27 L HN 0.162 nan 8.230 nan 0.000 0.433 28 Y N -0.805 119.573 120.300 0.129 0.000 2.128 28 Y HA -0.432 4.119 4.550 0.002 0.000 0.284 28 Y C 2.820 178.978 175.900 0.429 0.000 1.154 28 Y CA 1.725 59.944 58.100 0.198 0.000 1.149 28 Y CB -0.178 38.330 38.460 0.079 0.000 0.976 28 Y HN 0.143 nan 8.280 nan 0.000 0.505 29 Y N 1.573 122.263 120.300 0.649 0.000 2.097 29 Y HA -0.329 4.221 4.550 0.001 0.000 0.282 29 Y C 2.162 178.274 175.900 0.353 0.000 1.152 29 Y CA 2.097 60.483 58.100 0.476 0.000 1.136 29 Y CB -0.876 37.845 38.460 0.435 0.000 0.975 29 Y HN 0.182 nan 8.280 nan 0.000 0.498 30 D N 0.112 120.620 120.400 0.180 0.000 2.106 30 D HA -0.257 4.383 4.640 0.001 0.000 0.191 30 D C 2.275 178.627 176.300 0.086 0.000 0.997 30 D CA 2.314 56.341 54.000 0.046 0.000 0.834 30 D CB -0.481 40.423 40.800 0.172 0.000 0.956 30 D HN 0.475 nan 8.370 nan 0.000 0.448 31 M N -0.321 119.408 119.600 0.215 0.000 2.175 31 M HA -0.101 4.380 4.480 0.001 0.000 0.264 31 M C 2.284 178.836 176.300 0.420 0.000 1.063 31 M CA 0.657 56.156 55.300 0.332 0.000 1.119 31 M CB -0.232 32.493 32.600 0.209 0.000 1.377 31 M HN 0.017 nan 8.290 nan 0.000 0.415 32 L N 1.098 122.536 121.223 0.360 0.000 1.994 32 L HA -0.140 4.201 4.340 0.001 0.000 0.208 32 L C 2.501 179.385 176.870 0.024 0.000 1.071 32 L CA 1.752 56.716 54.840 0.208 0.000 0.745 32 L CB -0.644 41.612 42.059 0.329 0.000 0.892 32 L HN 0.252 nan 8.230 nan 0.000 0.431 33 V N -2.807 117.061 119.914 -0.078 0.000 2.427 33 V HA -0.224 3.897 4.120 0.001 0.000 0.248 33 V C 2.345 178.422 176.094 -0.029 0.000 1.051 33 V CA 1.903 64.130 62.300 -0.121 0.000 1.048 33 V CB -1.129 30.509 31.823 -0.308 0.000 0.666 33 V HN 0.670 nan 8.190 nan 0.000 0.456 34 E N -0.382 119.843 120.200 0.041 0.000 2.051 34 E HA -0.229 4.121 4.350 0.001 0.000 0.192 34 E C 1.872 178.501 176.600 0.048 0.000 0.991 34 E CA 1.949 58.383 56.400 0.058 0.000 0.799 34 E CB -0.261 29.510 29.700 0.118 0.000 0.748 34 E HN 0.768 nan 8.360 nan 0.000 0.449 35 W N 1.425 122.684 121.300 -0.068 0.000 2.519 35 W HA 0.020 4.681 4.660 0.001 0.000 0.266 35 W C 2.065 178.471 176.519 -0.187 0.000 1.253 35 W CA 0.633 57.907 57.345 -0.118 0.000 1.274 35 W CB -0.481 28.893 29.460 -0.143 0.000 1.114 35 W HN 0.208 nan 8.180 nan 0.000 0.596 36 N N 0.912 119.614 118.700 0.003 0.000 2.453 36 N HA -0.163 4.577 4.740 0.001 0.000 0.183 36 N C 1.097 176.585 175.510 -0.037 0.000 1.041 36 N CA 1.058 54.078 53.050 -0.049 0.000 0.900 36 N CB 0.091 38.548 38.487 -0.050 0.000 0.961 36 N HN 0.332 nan 8.380 nan 0.000 0.443 37 E N 0.374 120.548 120.200 -0.042 0.000 2.107 37 E HA -0.119 4.232 4.350 0.001 0.000 0.191 37 E C 1.769 178.328 176.600 -0.069 0.000 0.982 37 E CA 0.963 57.331 56.400 -0.054 0.000 0.809 37 E CB 0.177 29.838 29.700 -0.065 0.000 0.756 37 E HN 0.303 nan 8.360 nan 0.000 0.459 38 K N 0.357 120.701 120.400 -0.094 0.000 2.044 38 K HA 0.058 4.378 4.320 0.001 0.000 0.204 38 K C 1.096 177.664 176.600 -0.053 0.000 1.049 38 K CA 0.856 57.080 56.287 -0.105 0.000 0.945 38 K CB 0.120 32.503 32.500 -0.194 0.000 0.724 38 K HN 0.142 nan 8.250 nan 0.000 0.440 39 I N -2.543 118.010 120.570 -0.028 0.000 2.969 39 I HA 0.313 4.483 4.170 0.001 0.000 0.307 39 I C -1.009 175.086 176.117 -0.036 0.000 1.149 39 I CA -1.449 59.840 61.300 -0.018 0.000 1.008 39 I CB 1.705 39.711 38.000 0.010 0.000 1.232 39 I HN -0.216 nan 8.210 nan 0.000 0.435 40 N N 3.104 121.787 118.700 -0.030 0.000 2.427 40 N HA 0.269 5.009 4.740 0.001 0.000 0.269 40 N C -0.320 175.157 175.510 -0.055 0.000 1.235 40 N CA 0.238 53.270 53.050 -0.030 0.000 0.934 40 N CB 0.458 38.938 38.487 -0.011 0.000 1.121 40 N HN 0.788 nan 8.380 nan 0.000 0.480 41 L N 1.352 122.527 121.223 -0.079 0.000 2.806 41 L HA 0.272 4.613 4.340 0.001 0.000 0.242 41 L C 0.466 177.308 176.870 -0.046 0.000 1.068 41 L CA 0.132 54.893 54.840 -0.132 0.000 0.923 41 L CB 0.504 42.366 42.059 -0.328 0.000 1.364 41 L HN 0.533 nan 8.230 nan 0.000 0.511 42 T N -2.249 112.307 114.554 0.004 0.000 2.982 42 T HA 0.244 4.595 4.350 0.001 0.000 0.321 42 T C 0.304 175.059 174.700 0.091 0.000 1.229 42 T CA -0.329 61.829 62.100 0.097 0.000 1.044 42 T CB 1.844 70.808 68.868 0.160 0.000 1.184 42 T HN -0.097 nan 8.240 nan 0.000 0.477 43 S N 2.783 118.552 115.700 0.114 0.000 2.527 43 S HA 0.293 4.764 4.470 0.001 0.000 0.222 43 S C 0.488 175.116 174.600 0.046 0.000 0.985 43 S CA 0.085 58.322 58.200 0.062 0.000 0.921 43 S CB -0.047 63.182 63.200 0.047 0.000 0.772 43 S HN 0.574 nan 8.310 nan 0.000 0.529 44 I N 2.164 122.779 120.570 0.075 0.000 2.436 44 I HA 0.272 4.443 4.170 0.001 0.000 0.289 44 I C 0.853 177.015 176.117 0.074 0.000 1.010 44 I CA -0.052 61.260 61.300 0.021 0.000 1.098 44 I CB 1.536 39.466 38.000 -0.116 0.000 1.266 44 I HN 0.087 nan 8.210 nan 0.000 0.434 45 T N 0.549 115.146 114.554 0.071 0.000 2.969 45 T HA 0.241 4.591 4.350 0.001 0.000 0.258 45 T C 0.443 175.272 174.700 0.214 0.000 0.962 45 T CA -0.241 61.936 62.100 0.128 0.000 0.903 45 T CB 0.393 69.306 68.868 0.076 0.000 1.177 45 T HN 0.377 nan 8.240 nan 0.000 0.511 46 E N 2.277 122.546 120.200 0.115 0.000 2.376 46 E HA 0.147 4.497 4.350 0.001 0.000 0.266 46 E C 0.814 177.438 176.600 0.040 0.000 1.009 46 E CA -0.122 56.329 56.400 0.086 0.000 0.902 46 E CB 1.864 31.571 29.700 0.011 0.000 0.972 46 E HN 0.393 nan 8.360 nan 0.000 0.439 47 K N 3.593 123.950 120.400 -0.072 0.000 2.020 47 K HA -0.221 4.100 4.320 0.001 0.000 0.212 47 K C 1.424 177.867 176.600 -0.261 0.000 1.050 47 K CA 1.641 57.627 56.287 -0.501 0.000 0.929 47 K CB 0.126 32.203 32.500 -0.704 0.000 0.714 47 K HN 0.265 nan 8.250 nan 0.000 0.443 48 K N 0.307 120.586 120.400 -0.201 0.000 2.147 48 K HA -0.138 4.183 4.320 0.001 0.000 0.205 48 K C 2.024 178.551 176.600 -0.123 0.000 1.049 48 K CA 1.541 57.728 56.287 -0.167 0.000 0.936 48 K CB 0.005 32.416 32.500 -0.150 0.000 0.722 48 K HN 0.323 nan 8.250 nan 0.000 0.446 49 E N 0.496 120.622 120.200 -0.124 0.000 2.072 49 E HA -0.144 4.207 4.350 0.001 0.000 0.191 49 E C 2.079 178.534 176.600 -0.241 0.000 0.985 49 E CA 1.104 57.415 56.400 -0.149 0.000 0.801 49 E CB -0.013 29.615 29.700 -0.121 0.000 0.750 49 E HN 0.032 nan 8.360 nan 0.000 0.452 50 V N 0.757 120.527 119.914 -0.240 0.000 2.343 50 V HA -0.266 3.855 4.120 0.001 0.000 0.247 50 V C 1.931 177.607 176.094 -0.695 0.000 1.051 50 V CA 1.701 63.747 62.300 -0.424 0.000 1.036 50 V CB -0.634 31.054 31.823 -0.225 0.000 0.654 50 V HN 0.245 nan 8.190 nan 0.000 0.451 51 Y N -0.573 119.357 120.300 -0.616 0.000 2.165 51 Y HA -0.231 4.319 4.550 0.001 0.000 0.286 51 Y C 2.183 177.936 175.900 -0.246 0.000 1.155 51 Y CA 1.992 59.771 58.100 -0.534 0.000 1.164 51 Y CB -0.403 37.755 38.460 -0.504 0.000 0.978 51 Y HN 0.207 nan 8.280 nan 0.000 0.513 52 L N 0.298 121.488 121.223 -0.056 0.000 2.023 52 L HA -0.113 4.228 4.340 0.001 0.000 0.205 52 L C 1.893 178.745 176.870 -0.029 0.000 1.073 52 L CA 1.915 56.756 54.840 0.001 0.000 0.745 52 L CB -0.482 41.540 42.059 -0.062 0.000 0.900 52 L HN -0.024 nan 8.230 nan 0.000 0.435 53 K N -1.861 118.404 120.400 -0.225 0.000 2.361 53 K HA 0.001 4.322 4.320 0.001 0.000 0.196 53 K C 1.567 177.909 176.600 -0.430 0.000 1.039 53 K CA 0.524 56.625 56.287 -0.309 0.000 1.001 53 K CB 0.125 32.378 32.500 -0.412 0.000 0.795 53 K HN 0.456 nan 8.250 nan 0.000 0.495 54 H N -0.968 117.820 119.070 -0.470 0.000 2.338 54 H HA 0.113 4.670 4.556 0.001 0.000 0.291 54 H C 1.873 176.903 175.328 -0.497 0.000 0.989 54 H CA 0.479 56.015 56.048 -0.853 0.000 1.281 54 H CB -0.207 28.655 29.762 -1.501 0.000 1.484 54 H HN -0.027 nan 8.280 nan 0.000 0.576 55 F N 0.602 120.376 119.950 -0.294 0.000 2.053 55 F HA -0.127 4.401 4.527 0.002 0.000 0.292 55 F C 2.661 178.493 175.800 0.053 0.000 1.125 55 F CA 0.792 58.678 58.000 -0.190 0.000 1.193 55 F CB -1.504 37.132 39.000 -0.608 0.000 0.996 55 F HN 0.089 nan 8.300 nan 0.000 0.470 56 Y N 1.006 121.485 120.300 0.298 0.000 2.145 56 Y HA -0.282 4.268 4.550 0.001 0.000 0.286 56 Y C 2.398 178.356 175.900 0.097 0.000 1.145 56 Y CA 2.086 60.344 58.100 0.264 0.000 1.148 56 Y CB -0.693 37.953 38.460 0.310 0.000 0.981 56 Y HN 0.170 nan 8.280 nan 0.000 0.507 57 D N -0.930 119.604 120.400 0.224 0.000 2.133 57 D HA -0.208 4.432 4.640 0.001 0.000 0.195 57 D C 2.168 178.486 176.300 0.030 0.000 0.997 57 D CA 1.980 56.056 54.000 0.127 0.000 0.840 57 D CB -0.181 40.672 40.800 0.089 0.000 0.947 57 D HN 0.344 nan 8.370 nan 0.000 0.452 58 S N -0.771 114.957 115.700 0.047 0.000 2.368 58 S HA -0.077 4.393 4.470 0.001 0.000 0.224 58 S C 2.022 176.610 174.600 -0.020 0.000 1.029 58 S CA 0.753 59.005 58.200 0.087 0.000 0.988 58 S CB -0.235 63.102 63.200 0.228 0.000 0.838 58 S HN 0.346 nan 8.310 nan 0.000 0.462 59 I N 2.068 122.570 120.570 -0.114 0.000 2.676 59 I HA -0.137 4.034 4.170 0.001 0.000 0.259 59 I C 2.661 178.377 176.117 -0.668 0.000 1.194 59 I CA 1.237 62.392 61.300 -0.240 0.000 1.473 59 I CB -0.821 37.075 38.000 -0.174 0.000 1.096 59 I HN 0.413 nan 8.210 nan 0.000 0.443 60 T N -0.469 113.554 114.554 -0.884 0.000 2.778 60 T HA -0.241 4.110 4.350 0.001 0.000 0.269 60 T C 2.036 176.363 174.700 -0.621 0.000 1.050 60 T CA 1.140 62.440 62.100 -1.333 0.000 1.137 60 T CB -0.501 68.036 68.868 -0.552 0.000 0.860 60 T HN 0.372 nan 8.240 nan 0.000 0.468 61 A N 2.104 124.829 122.820 -0.158 0.000 1.927 61 A HA 0.146 4.466 4.320 0.001 0.000 0.220 61 A C 2.803 180.502 177.584 0.192 0.000 1.185 61 A CA 2.160 54.280 52.037 0.137 0.000 0.639 61 A CB -1.442 17.704 19.000 0.244 0.000 0.820 61 A HN 0.933 nan 8.150 nan 0.000 0.451 62 A N -1.578 121.323 122.820 0.136 0.000 2.168 62 A HA 0.176 4.497 4.320 0.001 0.000 0.215 62 A C 1.584 179.281 177.584 0.187 0.000 1.152 62 A CA 0.958 53.172 52.037 0.295 0.000 0.716 62 A CB -0.621 18.596 19.000 0.362 0.000 0.794 62 A HN 0.443 nan 8.150 nan 0.000 0.465 63 F N -1.953 117.852 119.950 -0.242 0.000 2.456 63 F HA 0.049 4.576 4.527 0.001 0.000 0.298 63 F C 1.373 176.668 175.800 -0.841 0.000 1.104 63 F CA 0.294 57.921 58.000 -0.623 0.000 1.435 63 F CB -0.836 37.542 39.000 -1.036 0.000 1.078 63 F HN 0.383 nan 8.300 nan 0.000 0.546 64 Y N -1.368 118.905 120.300 -0.044 0.000 2.430 64 Y HA 0.300 4.850 4.550 0.001 0.000 0.254 64 Y C 0.439 176.248 175.900 -0.152 0.000 1.088 64 Y CA -0.875 57.091 58.100 -0.223 0.000 1.267 64 Y CB 0.175 38.360 38.460 -0.460 0.000 1.204 64 Y HN -0.224 nan 8.280 nan 0.000 0.515 65 V N -2.080 117.807 119.914 -0.046 0.000 2.656 65 V HA 0.527 4.647 4.120 0.001 0.000 0.307 65 V C -1.107 174.779 176.094 -0.347 0.000 1.051 65 V CA -1.024 61.138 62.300 -0.231 0.000 0.893 65 V CB 2.303 33.887 31.823 -0.398 0.000 0.999 65 V HN -0.028 nan 8.190 nan 0.000 0.426 66 D N 2.987 123.207 120.400 -0.300 0.000 2.411 66 D HA 0.355 4.996 4.640 0.001 0.000 0.225 66 D C 0.375 176.479 176.300 -0.327 0.000 1.156 66 D CA -0.400 53.469 54.000 -0.217 0.000 0.874 66 D CB 0.604 41.349 40.800 -0.091 0.000 1.034 66 D HN 0.512 nan 8.370 nan 0.000 0.502 67 F N 2.120 121.855 119.950 -0.357 0.000 2.604 67 F HA 0.052 4.579 4.527 0.000 0.000 0.298 67 F C 1.885 177.651 175.800 -0.057 0.000 1.131 67 F CA 0.361 58.126 58.000 -0.391 0.000 1.457 67 F CB -0.286 38.151 39.000 -0.938 0.000 1.095 67 F HN 0.403 nan 8.300 nan 0.000 0.574 68 N N -0.421 118.356 118.700 0.129 0.000 2.381 68 N HA -0.138 4.602 4.740 0.001 0.000 0.182 68 N C 1.423 176.964 175.510 0.050 0.000 1.025 68 N CA 0.489 53.629 53.050 0.151 0.000 0.888 68 N CB -0.019 38.549 38.487 0.134 0.000 0.965 68 N HN 0.157 nan 8.380 nan 0.000 0.438 69 Q N 0.246 120.071 119.800 0.042 0.000 2.360 69 Q HA 0.106 4.447 4.340 0.001 0.000 0.202 69 Q C 0.345 176.375 176.000 0.050 0.000 0.915 69 Q CA 0.230 56.044 55.803 0.018 0.000 0.943 69 Q CB 0.241 28.968 28.738 -0.019 0.000 1.064 69 Q HN 0.304 nan 8.270 nan 0.000 0.511 70 V N -3.135 116.855 119.914 0.127 0.000 3.126 70 V HA 0.529 4.650 4.120 0.001 0.000 0.314 70 V C 0.026 176.278 176.094 0.264 0.000 1.138 70 V CA -0.816 61.570 62.300 0.143 0.000 1.034 70 V CB 1.941 33.818 31.823 0.089 0.000 1.075 70 V HN -0.093 nan 8.190 nan 0.000 0.442 71 N N -0.260 118.549 118.700 0.183 0.000 2.474 71 N HA 0.186 4.926 4.740 0.001 0.000 0.224 71 N C -0.005 175.596 175.510 0.152 0.000 1.092 71 N CA 0.617 53.778 53.050 0.185 0.000 0.844 71 N CB 0.782 39.315 38.487 0.077 0.000 1.381 71 N HN 0.981 nan 8.380 nan 0.000 0.458 72 T N -0.449 114.191 114.554 0.142 0.000 2.824 72 T HA 0.647 4.998 4.350 0.001 0.000 0.282 72 T C -0.891 173.974 174.700 0.275 0.000 0.993 72 T CA -0.722 61.502 62.100 0.206 0.000 0.967 72 T CB 1.727 70.694 68.868 0.166 0.000 0.960 72 T HN -0.187 nan 8.240 nan 0.000 0.441 73 I N 1.773 122.499 120.570 0.260 0.000 2.608 73 I HA 0.524 4.695 4.170 0.001 0.000 0.295 73 I C -0.258 175.844 176.117 -0.026 0.000 1.049 73 I CA -1.246 60.152 61.300 0.164 0.000 1.063 73 I CB 1.535 39.612 38.000 0.129 0.000 1.248 73 I HN 0.928 nan 8.210 nan 0.000 0.424 74 C N 4.583 123.734 119.300 -0.249 0.000 2.408 74 C HA 0.624 5.084 4.460 0.001 0.000 0.321 74 C C -0.702 174.177 174.990 -0.185 0.000 1.245 74 C CA -0.230 58.488 59.018 -0.501 0.000 1.523 74 C CB 0.974 28.017 27.740 -1.162 0.000 2.178 74 C HN 0.826 nan 8.230 nan 0.000 0.488 75 D N 3.480 123.802 120.400 -0.130 0.000 2.408 75 D HA 0.432 5.073 4.640 0.001 0.000 0.243 75 D C -0.722 175.550 176.300 -0.046 0.000 1.075 75 D CA -0.152 53.831 54.000 -0.028 0.000 0.832 75 D CB 1.976 42.782 40.800 0.011 0.000 1.162 75 D HN 0.371 nan 8.370 nan 0.000 0.515 76 V N 4.335 124.247 119.914 -0.004 0.000 2.258 76 V HA 0.568 4.689 4.120 0.001 0.000 0.258 76 V C 1.121 177.231 176.094 0.027 0.000 1.121 76 V CA -0.403 61.891 62.300 -0.011 0.000 0.942 76 V CB 0.612 32.435 31.823 0.001 0.000 1.170 76 V HN 0.559 nan 8.190 nan 0.000 0.487 77 G N 2.624 111.433 108.800 0.015 0.000 2.613 77 G HA2 0.577 4.537 3.960 0.001 0.000 0.303 77 G HA3 0.577 4.537 3.960 0.001 0.000 0.303 77 G C 0.635 175.560 174.900 0.041 0.000 1.312 77 G CA -0.018 45.107 45.100 0.042 0.000 1.036 77 G HN 0.694 nan 8.290 nan 0.000 0.513 78 A N -1.661 121.193 122.820 0.056 0.000 2.345 78 A HA 0.506 4.827 4.320 0.001 0.000 0.225 78 A C 1.680 179.274 177.584 0.018 0.000 1.243 78 A CA 1.137 53.205 52.037 0.051 0.000 0.875 78 A CB -0.508 18.543 19.000 0.085 0.000 0.929 78 A HN 2.331 nan 8.150 nan 0.000 0.502 79 G N -2.101 106.696 108.800 -0.005 0.000 2.175 79 G HA2 -0.031 3.930 3.960 0.001 0.000 0.244 79 G HA3 -0.031 3.930 3.960 0.001 0.000 0.244 79 G C 0.865 175.743 174.900 -0.036 0.000 0.982 79 G CA 0.432 45.517 45.100 -0.025 0.000 0.641 79 G HN 1.511 nan 8.290 nan 0.000 0.527 80 A N -0.185 122.572 122.820 -0.104 0.000 2.470 80 A HA 0.664 4.984 4.320 0.001 0.000 0.251 80 A C 2.208 179.482 177.584 -0.516 0.000 1.245 80 A CA 1.585 53.509 52.037 -0.187 0.000 0.932 80 A CB -0.143 18.719 19.000 -0.229 0.000 1.037 80 A HN 2.340 nan 8.150 nan 0.000 0.522 81 G N -1.171 107.406 108.800 -0.372 0.000 2.157 81 G HA2 -0.241 3.719 3.960 0.001 0.000 0.239 81 G HA3 -0.241 3.719 3.960 0.001 0.000 0.239 81 G C -0.075 174.697 174.900 -0.214 0.000 0.982 81 G CA 0.095 45.026 45.100 -0.282 0.000 0.650 81 G HN 0.416 nan 8.290 nan 0.000 0.527 82 F N 0.660 120.703 119.950 0.156 0.000 2.408 82 F HA 0.514 5.042 4.527 0.001 0.000 0.344 82 F C -0.703 175.164 175.800 0.111 0.000 1.112 82 F CA -2.107 55.975 58.000 0.137 0.000 1.096 82 F CB 2.000 41.055 39.000 0.092 0.000 1.129 82 F HN -0.101 nan 8.300 nan 0.000 0.486 83 P HA 0.014 nan 4.420 nan 0.000 0.267 83 P C 1.032 178.461 177.300 0.214 0.000 1.289 83 P CA 0.357 63.639 63.100 0.303 0.000 0.866 83 P CB 0.410 32.230 31.700 0.200 0.000 1.309 84 S N 0.065 115.852 115.700 0.146 0.000 2.402 84 S HA -0.070 4.400 4.470 0.001 0.000 0.229 84 S C 1.948 176.589 174.600 0.068 0.000 1.021 84 S CA 0.707 58.944 58.200 0.061 0.000 0.974 84 S CB -1.460 61.761 63.200 0.036 0.000 0.800 84 S HN 0.065 nan 8.310 nan 0.000 0.484 85 L N 1.247 122.555 121.223 0.142 0.000 2.044 85 L HA 0.075 4.415 4.340 0.001 0.000 0.205 85 L C -0.613 176.386 176.870 0.215 0.000 1.075 85 L CA 0.915 55.836 54.840 0.136 0.000 0.747 85 L CB -1.670 40.431 42.059 0.071 0.000 0.903 85 L HN 0.242 nan 8.230 nan 0.000 0.435 86 P HA -0.178 nan 4.420 nan 0.000 0.216 86 P C 1.803 179.266 177.300 0.271 0.000 1.150 86 P CA 1.532 64.904 63.100 0.453 0.000 0.837 86 P CB 0.064 32.096 31.700 0.554 0.000 0.786 87 I N -0.661 119.986 120.570 0.128 0.000 2.226 87 I HA -0.258 3.912 4.170 0.001 0.000 0.245 87 I C 2.395 178.532 176.117 0.034 0.000 1.100 87 I CA 1.389 62.684 61.300 -0.008 0.000 1.374 87 I CB -0.451 37.328 38.000 -0.368 0.000 1.057 87 I HN -0.109 nan 8.210 nan 0.000 0.413 88 K N 1.851 122.238 120.400 -0.021 0.000 2.103 88 K HA -0.150 4.171 4.320 0.001 0.000 0.207 88 K C 1.821 178.391 176.600 -0.049 0.000 1.048 88 K CA 1.715 57.976 56.287 -0.043 0.000 0.930 88 K CB -0.457 32.002 32.500 -0.069 0.000 0.716 88 K HN 0.273 nan 8.250 nan 0.000 0.444 89 I N 0.119 120.643 120.570 -0.077 0.000 2.226 89 I HA -0.353 3.818 4.170 0.001 0.000 0.245 89 I C 2.077 178.130 176.117 -0.106 0.000 1.100 89 I CA 1.167 62.363 61.300 -0.174 0.000 1.374 89 I CB -0.253 37.468 38.000 -0.464 0.000 1.057 89 I HN 0.254 nan 8.210 nan 0.000 0.413 90 C N -0.253 119.022 119.300 -0.041 0.000 2.446 90 C HA -0.056 4.405 4.460 0.001 0.000 0.279 90 C C 1.054 175.685 174.990 -0.599 0.000 1.366 90 C CA 0.229 59.101 59.018 -0.243 0.000 1.763 90 C CB -1.121 26.509 27.740 -0.183 0.000 1.929 90 C HN 0.306 nan 8.230 nan 0.000 0.509 91 F N 0.833 120.776 119.950 -0.012 0.000 2.622 91 F HA 0.302 4.829 4.527 0.000 0.000 0.338 91 F C -1.647 174.115 175.800 -0.063 0.000 1.334 91 F CA -1.872 56.148 58.000 0.033 0.000 1.179 91 F CB 0.338 39.344 39.000 0.010 0.000 1.471 91 F HN 0.021 nan 8.300 nan 0.000 0.576 92 P HA -0.163 nan 4.420 nan 0.000 0.234 92 P C 1.158 178.476 177.300 0.030 0.000 1.167 92 P CA 1.334 64.438 63.100 0.007 0.000 0.763 92 P CB -0.358 31.335 31.700 -0.010 0.000 0.835 93 H N -1.354 117.772 119.070 0.093 0.000 2.491 93 H HA 0.059 4.615 4.556 -0.000 0.000 0.290 93 H C 0.913 176.328 175.328 0.146 0.000 1.050 93 H CA -0.074 56.040 56.048 0.110 0.000 1.309 93 H CB -1.242 28.606 29.762 0.145 0.000 1.392 93 H HN 0.043 nan 8.280 nan 0.000 0.554 94 L N 2.231 123.218 121.223 -0.393 0.000 2.456 94 L HA 0.081 4.421 4.340 0.001 0.000 0.272 94 L C -0.222 176.638 176.870 -0.016 0.000 1.189 94 L CA -0.084 54.637 54.840 -0.198 0.000 0.846 94 L CB 0.345 42.276 42.059 -0.214 0.000 1.111 94 L HN 0.421 nan 8.230 nan 0.000 0.475 95 H N 1.764 120.816 119.070 -0.030 0.000 2.652 95 H HA 0.383 4.939 4.556 -0.001 0.000 0.298 95 H C -0.571 174.756 175.328 -0.001 0.000 1.076 95 H CA -0.361 55.680 56.048 -0.011 0.000 1.360 95 H CB 1.060 30.838 29.762 0.026 0.000 1.421 95 H HN 0.157 nan 8.280 nan 0.000 0.464 96 V N 4.168 124.084 119.914 0.003 0.000 2.495 96 V HA 0.355 4.476 4.120 0.001 0.000 0.298 96 V C 0.176 176.197 176.094 -0.123 0.000 1.031 96 V CA -0.643 61.633 62.300 -0.040 0.000 0.871 96 V CB 1.935 33.709 31.823 -0.082 0.000 0.988 96 V HN 0.796 nan 8.190 nan 0.000 0.432 97 T N 6.188 120.691 114.554 -0.084 0.000 2.807 97 T HA 0.687 5.037 4.350 0.001 0.000 0.279 97 T C -0.418 174.184 174.700 -0.162 0.000 0.993 97 T CA -0.208 61.809 62.100 -0.138 0.000 0.970 97 T CB 1.145 70.026 68.868 0.022 0.000 0.950 97 T HN 0.393 nan 8.240 nan 0.000 0.441 98 I N 2.700 123.196 120.570 -0.125 0.000 2.436 98 I HA 0.491 4.661 4.170 0.001 0.000 0.289 98 I C -0.344 175.695 176.117 -0.130 0.000 1.010 98 I CA -1.207 60.067 61.300 -0.043 0.000 1.098 98 I CB 1.973 40.067 38.000 0.157 0.000 1.266 98 I HN 0.279 nan 8.210 nan 0.000 0.434 99 V N 5.651 125.404 119.914 -0.269 0.000 2.427 99 V HA 0.524 4.644 4.120 0.001 0.000 0.286 99 V C -1.194 174.803 176.094 -0.162 0.000 1.034 99 V CA 0.241 62.311 62.300 -0.383 0.000 0.893 99 V CB 1.881 33.228 31.823 -0.792 0.000 0.982 99 V HN 0.867 nan 8.190 nan 0.000 0.452 100 D N 2.524 122.874 120.400 -0.084 0.000 2.753 100 D HA 0.416 5.057 4.640 0.001 0.000 0.224 100 D C 0.608 176.956 176.300 0.080 0.000 1.213 100 D CA 0.168 54.167 54.000 -0.002 0.000 0.833 100 D CB 2.463 43.269 40.800 0.011 0.000 1.607 100 D HN 0.563 nan 8.370 nan 0.000 0.463 101 S N 1.832 117.580 115.700 0.080 0.000 2.527 101 S HA 0.164 4.635 4.470 0.001 0.000 0.222 101 S C 0.534 175.293 174.600 0.265 0.000 0.985 101 S CA -0.096 58.174 58.200 0.118 0.000 0.921 101 S CB -0.207 63.025 63.200 0.054 0.000 0.772 101 S HN 0.401 nan 8.310 nan 0.000 0.529 102 L N 2.363 123.693 121.223 0.178 0.000 2.298 102 L HA 0.475 4.816 4.340 0.001 0.000 0.284 102 L C 1.044 177.850 176.870 -0.106 0.000 1.013 102 L CA -0.665 54.220 54.840 0.074 0.000 0.824 102 L CB 1.143 43.221 42.059 0.031 0.000 1.221 102 L HN 0.015 nan 8.230 nan 0.000 0.418 103 N N 2.110 120.535 118.700 -0.459 0.000 2.289 103 N HA -0.155 4.585 4.740 0.001 0.000 0.184 103 N C 1.486 176.867 175.510 -0.215 0.000 1.016 103 N CA 1.428 54.115 53.050 -0.604 0.000 0.872 103 N CB 0.220 38.240 38.487 -0.779 0.000 0.973 103 N HN 0.476 nan 8.380 nan 0.000 0.433 104 K N -0.097 120.237 120.400 -0.110 0.000 2.097 104 K HA -0.048 4.273 4.320 0.001 0.000 0.206 104 K C 1.934 178.551 176.600 0.029 0.000 1.049 104 K CA 0.938 57.224 56.287 -0.003 0.000 0.933 104 K CB -0.006 32.507 32.500 0.022 0.000 0.717 104 K HN 0.278 nan 8.250 nan 0.000 0.442 105 R N 0.413 120.906 120.500 -0.012 0.000 2.090 105 R HA 0.005 4.345 4.340 0.001 0.000 0.228 105 R C 2.251 178.512 176.300 -0.065 0.000 1.110 105 R CA 0.723 56.821 56.100 -0.003 0.000 0.973 105 R CB -0.227 30.065 30.300 -0.013 0.000 0.869 105 R HN 0.110 nan 8.270 nan 0.000 0.440 106 I N 1.189 121.697 120.570 -0.103 0.000 2.208 106 I HA -0.253 3.918 4.170 0.001 0.000 0.245 106 I C 2.052 178.030 176.117 -0.232 0.000 1.097 106 I CA 1.714 62.919 61.300 -0.160 0.000 1.363 106 I CB -1.305 36.651 38.000 -0.073 0.000 1.051 106 I HN 0.185 nan 8.210 nan 0.000 0.413 107 T N 1.379 115.850 114.554 -0.139 0.000 2.684 107 T HA -0.236 4.115 4.350 0.001 0.000 0.267 107 T C 1.753 176.254 174.700 -0.333 0.000 1.036 107 T CA 1.607 63.634 62.100 -0.123 0.000 1.148 107 T CB -0.647 68.253 68.868 0.055 0.000 0.863 107 T HN 0.293 nan 8.240 nan 0.000 0.436 108 F N 2.054 121.672 119.950 -0.553 0.000 2.065 108 F HA -0.113 4.415 4.527 0.002 0.000 0.298 108 F C 1.935 177.202 175.800 -0.889 0.000 1.112 108 F CA 1.223 58.597 58.000 -1.043 0.000 1.212 108 F CB -0.720 37.861 39.000 -0.699 0.000 0.975 108 F HN 0.058 nan 8.300 nan 0.000 0.476 109 L N 0.122 120.753 121.223 -0.987 0.000 2.042 109 L HA -0.226 4.114 4.340 0.001 0.000 0.210 109 L C 2.456 178.503 176.870 -1.372 0.000 1.076 109 L CA 1.869 55.899 54.840 -1.349 0.000 0.749 109 L CB -0.910 40.319 42.059 -1.385 0.000 0.893 109 L HN 0.215 nan 8.230 nan 0.000 0.432 110 E N -0.061 119.552 120.200 -0.978 0.000 2.058 110 E HA -0.219 4.132 4.350 0.001 0.000 0.194 110 E C 2.216 178.563 176.600 -0.422 0.000 0.997 110 E CA 1.058 57.161 56.400 -0.495 0.000 0.801 110 E CB 0.034 29.603 29.700 -0.218 0.000 0.746 110 E HN 0.301 nan 8.360 nan 0.000 0.450 111 K N 0.615 120.700 120.400 -0.526 0.000 2.057 111 K HA -0.125 4.196 4.320 0.001 0.000 0.206 111 K C 2.244 178.538 176.600 -0.509 0.000 1.050 111 K CA 0.567 56.601 56.287 -0.420 0.000 0.935 111 K CB -0.559 31.698 32.500 -0.404 0.000 0.715 111 K HN 0.109 nan 8.250 nan 0.000 0.439 112 L N 1.255 121.967 121.223 -0.851 0.000 2.017 112 L HA -0.143 4.197 4.340 0.001 0.000 0.208 112 L C 2.459 178.992 176.870 -0.563 0.000 1.073 112 L CA 1.888 56.222 54.840 -0.842 0.000 0.745 112 L CB -0.928 40.320 42.059 -1.351 0.000 0.894 112 L HN 0.126 nan 8.230 nan 0.000 0.432 113 S N -1.049 114.357 115.700 -0.489 0.000 2.370 113 S HA -0.269 4.201 4.470 0.001 0.000 0.226 113 S C 2.071 176.563 174.600 -0.180 0.000 1.033 113 S CA 1.613 59.670 58.200 -0.238 0.000 1.011 113 S CB -0.431 62.795 63.200 0.044 0.000 0.852 113 S HN 0.647 nan 8.310 nan 0.000 0.457 114 E N 0.194 120.288 120.200 -0.177 0.000 2.047 114 E HA -0.102 4.248 4.350 0.001 0.000 0.191 114 E C 2.168 178.696 176.600 -0.120 0.000 0.987 114 E CA 0.992 57.319 56.400 -0.121 0.000 0.799 114 E CB -0.364 29.277 29.700 -0.099 0.000 0.752 114 E HN 0.602 nan 8.360 nan 0.000 0.449 115 A N 0.993 123.722 122.820 -0.152 0.000 1.933 115 A HA -0.122 4.198 4.320 0.001 0.000 0.218 115 A C 2.129 179.640 177.584 -0.121 0.000 1.175 115 A CA 0.984 52.951 52.037 -0.117 0.000 0.628 115 A CB -0.509 18.418 19.000 -0.121 0.000 0.814 115 A HN 0.305 nan 8.150 nan 0.000 0.444 116 L N -1.415 119.702 121.223 -0.177 0.000 2.552 116 L HA -0.044 4.297 4.340 0.001 0.000 0.227 116 L C 0.465 177.252 176.870 -0.137 0.000 1.146 116 L CA 0.472 55.206 54.840 -0.177 0.000 0.858 116 L CB -0.402 41.499 42.059 -0.264 0.000 0.969 116 L HN 0.516 nan 8.230 nan 0.000 0.451 117 Q N 0.271 120.000 119.800 -0.117 0.000 2.478 117 Q HA -0.183 4.158 4.340 0.001 0.000 0.286 117 Q C -0.465 175.476 176.000 -0.099 0.000 1.299 117 Q CA 0.265 56.013 55.803 -0.091 0.000 0.826 117 Q CB -1.877 26.820 28.738 -0.070 0.000 1.199 117 Q HN 0.458 nan 8.270 nan 0.000 0.451 118 L N 0.912 122.066 121.223 -0.115 0.000 2.380 118 L HA 0.237 4.577 4.340 0.001 0.000 0.273 118 L C 0.962 177.766 176.870 -0.110 0.000 1.138 118 L CA -0.057 54.713 54.840 -0.118 0.000 0.832 118 L CB 0.501 42.483 42.059 -0.128 0.000 1.124 118 L HN 0.068 nan 8.230 nan 0.000 0.454 119 E N 1.912 122.038 120.200 -0.122 0.000 2.222 119 E HA 0.215 4.565 4.350 0.001 0.000 0.272 119 E C -0.232 176.245 176.600 -0.205 0.000 0.982 119 E CA -0.640 55.677 56.400 -0.139 0.000 0.842 119 E CB 1.226 30.852 29.700 -0.122 0.000 1.144 119 E HN 0.530 nan 8.360 nan 0.000 0.397 120 N N -0.108 118.457 118.700 -0.226 0.000 2.758 120 N HA -0.160 4.581 4.740 0.001 0.000 0.248 120 N C -0.914 174.439 175.510 -0.261 0.000 1.076 120 N CA 0.935 53.802 53.050 -0.306 0.000 0.696 120 N CB -1.091 36.974 38.487 -0.705 0.000 0.979 120 N HN 0.507 nan 8.380 nan 0.000 0.550 121 T N -2.843 111.547 114.554 -0.273 0.000 2.823 121 T HA 0.648 4.999 4.350 0.001 0.000 0.279 121 T C -0.030 174.310 174.700 -0.600 0.000 0.998 121 T CA -0.581 61.247 62.100 -0.454 0.000 0.994 121 T CB 2.330 70.904 68.868 -0.491 0.000 0.960 121 T HN -0.011 nan 8.240 nan 0.000 0.448 122 T N 3.268 117.392 114.554 -0.717 0.000 2.841 122 T HA 0.613 4.963 4.350 0.001 0.000 0.285 122 T C -1.241 173.006 174.700 -0.755 0.000 0.991 122 T CA -0.460 61.316 62.100 -0.540 0.000 0.966 122 T CB 0.447 69.213 68.868 -0.170 0.000 0.962 122 T HN 0.533 nan 8.240 nan 0.000 0.438 123 F N 1.385 121.303 119.950 -0.053 0.000 2.467 123 F HA 0.542 5.070 4.527 0.001 0.000 0.336 123 F C 0.040 175.805 175.800 -0.058 0.000 1.123 123 F CA -1.170 56.779 58.000 -0.085 0.000 0.964 123 F CB 1.109 40.042 39.000 -0.113 0.000 1.136 123 F HN 0.440 nan 8.300 nan 0.000 0.447 124 C N 2.634 121.964 119.300 0.050 0.000 2.322 124 C HA 0.255 4.716 4.460 0.001 0.000 0.324 124 C C 0.046 175.042 174.990 0.012 0.000 1.249 124 C CA -0.846 58.169 59.018 -0.005 0.000 1.453 124 C CB 0.058 27.694 27.740 -0.173 0.000 2.145 124 C HN 0.836 nan 8.230 nan 0.000 0.466 125 H N 3.595 122.657 119.070 -0.014 0.000 2.944 125 H HA 0.316 4.872 4.556 0.000 0.000 0.278 125 H C -0.913 174.413 175.328 -0.002 0.000 1.083 125 H CA 1.103 57.144 56.048 -0.013 0.000 1.479 125 H CB 0.322 30.091 29.762 0.010 0.000 1.486 125 H HN 0.715 nan 8.280 nan 0.000 0.493 126 D N 3.738 124.006 120.400 -0.221 0.000 2.720 126 D HA 0.100 4.740 4.640 0.001 0.000 0.239 126 D C -0.817 175.417 176.300 -0.110 0.000 1.218 126 D CA -0.723 53.168 54.000 -0.182 0.000 0.748 126 D CB 1.511 42.296 40.800 -0.025 0.000 1.387 126 D HN 0.523 nan 8.370 nan 0.000 0.438 127 R N 0.922 121.384 120.500 -0.063 0.000 2.543 127 R HA 0.463 4.804 4.340 0.001 0.000 0.277 127 R C 0.832 177.159 176.300 0.045 0.000 1.074 127 R CA 0.075 56.170 56.100 -0.009 0.000 1.076 127 R CB 1.062 31.362 30.300 -0.000 0.000 0.993 127 R HN 0.551 nan 8.270 nan 0.000 0.459 128 A N 3.505 126.350 122.820 0.042 0.000 1.978 128 A HA -0.206 4.114 4.320 0.001 0.000 0.220 128 A C 1.713 179.369 177.584 0.120 0.000 1.170 128 A CA 1.556 53.647 52.037 0.090 0.000 0.636 128 A CB -0.156 18.873 19.000 0.047 0.000 0.810 128 A HN 0.761 nan 8.150 nan 0.000 0.448 129 E N -0.592 119.654 120.200 0.076 0.000 2.110 129 E HA -0.091 4.259 4.350 0.001 0.000 0.193 129 E C 2.054 178.696 176.600 0.071 0.000 0.988 129 E CA 1.751 58.191 56.400 0.067 0.000 0.804 129 E CB -0.424 29.305 29.700 0.048 0.000 0.745 129 E HN 0.609 nan 8.360 nan 0.000 0.458 130 T N 0.365 114.967 114.554 0.080 0.000 2.770 130 T HA -0.082 4.269 4.350 0.001 0.000 0.263 130 T C 1.476 176.246 174.700 0.117 0.000 1.039 130 T CA 0.744 62.889 62.100 0.075 0.000 1.142 130 T CB -0.429 68.474 68.868 0.057 0.000 0.868 130 T HN 0.098 nan 8.240 nan 0.000 0.435 131 F N 2.273 122.223 119.950 -0.001 0.000 2.091 131 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 131 F C 2.400 178.217 175.800 0.029 0.000 1.103 131 F CA 1.353 59.362 58.000 0.015 0.000 1.228 131 F CB -0.816 38.193 39.000 0.015 0.000 0.984 131 F HN 0.209 nan 8.300 nan 0.000 0.477 132 G N -1.168 107.676 108.800 0.074 0.000 2.598 132 G HA2 -0.146 3.815 3.960 0.001 0.000 0.215 132 G HA3 -0.146 3.815 3.960 0.001 0.000 0.215 132 G C 1.398 176.272 174.900 -0.043 0.000 1.131 132 G CA 0.283 45.379 45.100 -0.006 0.000 0.785 132 G HN 0.330 nan 8.290 nan 0.000 0.539 133 Q N -0.021 119.757 119.800 -0.037 0.000 2.408 133 Q HA 0.119 4.460 4.340 0.001 0.000 0.205 133 Q C 0.866 176.822 176.000 -0.073 0.000 0.919 133 Q CA 0.015 55.794 55.803 -0.041 0.000 0.932 133 Q CB 0.345 29.073 28.738 -0.018 0.000 1.058 133 Q HN 0.431 nan 8.270 nan 0.000 0.517 134 R N 1.482 121.907 120.500 -0.125 0.000 2.449 134 R HA 0.046 4.386 4.340 0.001 0.000 0.296 134 R C 1.289 177.501 176.300 -0.147 0.000 1.047 134 R CA 0.018 56.033 56.100 -0.142 0.000 1.018 134 R CB 0.588 30.764 30.300 -0.207 0.000 0.962 134 R HN 0.031 nan 8.270 nan 0.000 0.428 135 K N 2.427 122.767 120.400 -0.100 0.000 2.152 135 K HA -0.214 4.107 4.320 0.001 0.000 0.206 135 K C 0.647 177.183 176.600 -0.106 0.000 1.048 135 K CA 1.560 57.794 56.287 -0.088 0.000 0.933 135 K CB 0.210 32.673 32.500 -0.062 0.000 0.721 135 K HN 0.532 nan 8.250 nan 0.000 0.447 136 D N -0.145 120.184 120.400 -0.118 0.000 2.144 136 D HA -0.123 4.518 4.640 0.001 0.000 0.200 136 D C 1.731 177.927 176.300 -0.173 0.000 0.978 136 D CA 1.607 55.534 54.000 -0.122 0.000 0.833 136 D CB 0.334 41.079 40.800 -0.092 0.000 0.961 136 D HN 0.273 nan 8.370 nan 0.000 0.470 137 V N -1.824 117.946 119.914 -0.240 0.000 3.635 137 V HA 0.232 4.352 4.120 0.001 0.000 0.266 137 V C 0.991 176.970 176.094 -0.192 0.000 1.316 137 V CA -0.391 61.742 62.300 -0.278 0.000 1.060 137 V CB -0.024 31.529 31.823 -0.451 0.000 0.820 137 V HN -0.144 nan 8.190 nan 0.000 0.447 138 R N 1.862 122.259 120.500 -0.172 0.000 2.538 138 R HA 0.014 4.354 4.340 0.001 0.000 0.282 138 R C 0.404 176.668 176.300 -0.060 0.000 1.009 138 R CA 0.921 56.967 56.100 -0.090 0.000 1.063 138 R CB -0.313 29.939 30.300 -0.079 0.000 0.945 138 R HN 0.654 nan 8.270 nan 0.000 0.414 139 E N 1.469 121.667 120.200 -0.004 0.000 2.328 139 E HA -0.253 4.097 4.350 0.001 0.000 0.233 139 E C 0.038 176.614 176.600 -0.041 0.000 1.219 139 E CA 0.937 57.340 56.400 0.005 0.000 0.717 139 E CB -1.031 28.667 29.700 -0.004 0.000 1.210 139 E HN 0.774 nan 8.360 nan 0.000 0.381 140 S N -1.639 114.001 115.700 -0.099 0.000 2.559 140 S HA 0.128 4.599 4.470 0.001 0.000 0.226 140 S C 0.112 174.481 174.600 -0.386 0.000 1.000 140 S CA -0.427 57.600 58.200 -0.289 0.000 0.948 140 S CB 0.329 63.253 63.200 -0.460 0.000 0.870 140 S HN 0.274 nan 8.310 nan 0.000 0.497 141 Y N 2.008 122.320 120.300 0.021 0.000 2.387 141 Y HA 0.491 5.042 4.550 0.001 0.000 0.336 141 Y C 0.837 176.763 175.900 0.045 0.000 1.067 141 Y CA -1.162 56.964 58.100 0.043 0.000 1.114 141 Y CB 1.027 39.532 38.460 0.074 0.000 1.208 141 Y HN -0.051 nan 8.280 nan 0.000 0.458 142 D N 1.705 122.222 120.400 0.194 0.000 2.117 142 D HA -0.046 4.594 4.640 0.001 0.000 0.197 142 D C 0.118 176.500 176.300 0.137 0.000 0.987 142 D CA 1.836 55.912 54.000 0.126 0.000 0.829 142 D CB 0.411 41.273 40.800 0.102 0.000 0.961 142 D HN 0.368 nan 8.370 nan 0.000 0.460 143 I N 0.387 121.069 120.570 0.186 0.000 2.607 143 I HA 0.182 4.353 4.170 0.001 0.000 0.290 143 I C -1.035 175.196 176.117 0.191 0.000 1.129 143 I CA -0.750 60.652 61.300 0.170 0.000 1.042 143 I CB 3.241 41.330 38.000 0.149 0.000 1.242 143 I HN -0.402 nan 8.210 nan 0.000 0.421 144 V N 4.111 124.146 119.914 0.202 0.000 2.409 144 V HA 0.489 4.609 4.120 0.001 0.000 0.291 144 V C 0.168 176.430 176.094 0.281 0.000 1.020 144 V CA -0.439 61.961 62.300 0.167 0.000 0.848 144 V CB 1.932 33.819 31.823 0.107 0.000 0.990 144 V HN 0.876 nan 8.190 nan 0.000 0.430 145 T N 1.722 116.403 114.554 0.212 0.000 2.918 145 T HA 0.917 5.267 4.350 0.001 0.000 0.286 145 T C -0.420 174.421 174.700 0.234 0.000 1.026 145 T CA -0.637 61.609 62.100 0.242 0.000 1.031 145 T CB 2.135 71.123 68.868 0.200 0.000 1.046 145 T HN 1.225 nan 8.240 nan 0.000 0.479 146 A N 1.902 124.876 122.820 0.256 0.000 2.491 146 A HA 0.685 5.006 4.320 0.001 0.000 0.293 146 A C -0.537 177.153 177.584 0.178 0.000 1.047 146 A CA -0.922 51.245 52.037 0.218 0.000 0.735 146 A CB 1.328 20.492 19.000 0.273 0.000 1.281 146 A HN 0.941 nan 8.150 nan 0.000 0.398 147 R N 2.060 122.654 120.500 0.158 0.000 2.239 147 R HA 0.706 5.047 4.340 0.001 0.000 0.332 147 R C -0.543 175.834 176.300 0.129 0.000 0.988 147 R CA 0.211 56.395 56.100 0.141 0.000 0.859 147 R CB 0.826 31.224 30.300 0.163 0.000 1.148 147 R HN 1.232 nan 8.270 nan 0.000 0.482 148 A N 3.095 125.980 122.820 0.108 0.000 2.594 148 A HA 0.277 4.597 4.320 0.001 0.000 0.295 148 A C -0.281 177.347 177.584 0.072 0.000 1.071 148 A CA -0.713 51.381 52.037 0.094 0.000 0.685 148 A CB 1.834 20.894 19.000 0.100 0.000 1.285 148 A HN 0.476 nan 8.150 nan 0.000 0.405 149 V N 1.127 121.078 119.914 0.061 0.000 3.129 149 V HA 0.238 4.359 4.120 0.001 0.000 0.259 149 V C 1.480 177.600 176.094 0.044 0.000 1.116 149 V CA 1.635 63.962 62.300 0.045 0.000 1.127 149 V CB -0.716 31.131 31.823 0.039 0.000 0.742 149 V HN 1.447 nan 8.190 nan 0.000 0.474 150 A N 1.037 123.889 122.820 0.053 0.000 2.587 150 A HA 0.080 4.401 4.320 0.001 0.000 0.235 150 A C 0.557 178.171 177.584 0.050 0.000 1.044 150 A CA 0.098 52.166 52.037 0.051 0.000 0.754 150 A CB -0.225 18.810 19.000 0.058 0.000 0.968 150 A HN 0.659 nan 8.150 nan 0.000 0.509 151 R N 1.345 121.868 120.500 0.039 0.000 2.583 151 R HA -0.008 4.332 4.340 0.001 0.000 0.274 151 R C 1.213 177.542 176.300 0.049 0.000 0.998 151 R CA -0.257 55.864 56.100 0.035 0.000 1.081 151 R CB 0.040 30.355 30.300 0.025 0.000 0.940 151 R HN 0.727 nan 8.270 nan 0.000 0.413 152 L N 3.436 124.689 121.223 0.051 0.000 2.081 152 L HA -0.282 4.058 4.340 0.001 0.000 0.212 152 L C 2.120 179.035 176.870 0.075 0.000 1.080 152 L CA 2.443 57.330 54.840 0.078 0.000 0.754 152 L CB -0.660 41.432 42.059 0.055 0.000 0.893 152 L HN 0.862 nan 8.230 nan 0.000 0.433 153 S N -2.175 113.547 115.700 0.037 0.000 2.382 153 S HA -0.143 4.328 4.470 0.001 0.000 0.228 153 S C 1.905 176.504 174.600 -0.002 0.000 1.027 153 S CA 1.319 59.525 58.200 0.010 0.000 0.991 153 S CB -1.137 62.061 63.200 -0.003 0.000 0.823 153 S HN 0.265 nan 8.310 nan 0.000 0.469 154 V N 1.653 121.575 119.914 0.014 0.000 2.323 154 V HA -0.042 4.079 4.120 0.001 0.000 0.244 154 V C 2.497 178.595 176.094 0.008 0.000 1.041 154 V CA 1.553 63.859 62.300 0.010 0.000 1.025 154 V CB -0.914 30.923 31.823 0.022 0.000 0.656 154 V HN 0.425 nan 8.190 nan 0.000 0.451 155 L N 0.315 121.563 121.223 0.042 0.000 2.042 155 L HA -0.142 4.199 4.340 0.001 0.000 0.210 155 L C 2.528 179.367 176.870 -0.052 0.000 1.076 155 L CA 2.078 56.953 54.840 0.058 0.000 0.749 155 L CB -0.725 41.442 42.059 0.179 0.000 0.893 155 L HN 0.292 nan 8.230 nan 0.000 0.432 156 S N -0.787 114.908 115.700 -0.008 0.000 2.368 156 S HA -0.247 4.224 4.470 0.001 0.000 0.225 156 S C 1.883 176.355 174.600 -0.214 0.000 1.030 156 S CA 1.452 59.573 58.200 -0.132 0.000 0.999 156 S CB -0.317 62.912 63.200 0.047 0.000 0.844 156 S HN 0.582 nan 8.310 nan 0.000 0.459 157 E N 0.875 120.994 120.200 -0.134 0.000 2.110 157 E HA -0.102 4.248 4.350 0.001 0.000 0.193 157 E C 1.833 178.384 176.600 -0.083 0.000 0.988 157 E CA 0.801 57.131 56.400 -0.117 0.000 0.804 157 E CB -0.103 29.553 29.700 -0.074 0.000 0.745 157 E HN 0.451 nan 8.360 nan 0.000 0.458 158 L N -0.268 120.901 121.223 -0.091 0.000 2.156 158 L HA -0.129 4.212 4.340 0.001 0.000 0.208 158 L C 2.396 179.192 176.870 -0.124 0.000 1.095 158 L CA 0.581 55.383 54.840 -0.064 0.000 0.770 158 L CB -0.109 41.929 42.059 -0.036 0.000 0.914 158 L HN 0.363 nan 8.230 nan 0.000 0.439 159 C N -0.914 118.200 119.300 -0.310 0.000 2.520 159 C HA 0.081 4.542 4.460 0.001 0.000 0.291 159 C C 2.624 177.375 174.990 -0.398 0.000 1.364 159 C CA -0.369 58.375 59.018 -0.457 0.000 1.781 159 C CB -0.327 26.821 27.740 -0.988 0.000 2.171 159 C HN 0.369 nan 8.230 nan 0.000 0.516 160 L N 1.319 122.269 121.223 -0.454 0.000 2.081 160 L HA -0.123 4.217 4.340 0.001 0.000 0.212 160 L C -0.741 176.087 176.870 -0.069 0.000 1.080 160 L CA 1.779 56.493 54.840 -0.209 0.000 0.754 160 L CB -1.533 40.443 42.059 -0.138 0.000 0.893 160 L HN 0.248 nan 8.230 nan 0.000 0.433 161 P HA -0.126 nan 4.420 nan 0.000 0.228 161 P C 1.438 178.755 177.300 0.027 0.000 1.151 161 P CA 1.156 64.260 63.100 0.007 0.000 0.770 161 P CB 0.114 31.829 31.700 0.024 0.000 0.786 162 L N -2.294 118.957 121.223 0.045 0.000 2.529 162 L HA 0.078 4.419 4.340 0.001 0.000 0.223 162 L C 0.488 177.478 176.870 0.200 0.000 1.113 162 L CA -0.018 54.911 54.840 0.149 0.000 0.861 162 L CB 0.015 42.185 42.059 0.185 0.000 1.012 162 L HN -0.252 nan 8.230 nan 0.000 0.461 163 V N 1.757 121.739 119.914 0.115 0.000 2.530 163 V HA 0.054 4.175 4.120 0.001 0.000 0.282 163 V C 0.503 176.650 176.094 0.088 0.000 1.048 163 V CA -0.816 61.560 62.300 0.128 0.000 0.997 163 V CB 0.868 32.758 31.823 0.112 0.000 0.987 163 V HN 0.306 nan 8.190 nan 0.000 0.477 164 K N 4.148 124.597 120.400 0.081 0.000 2.276 164 K HA 0.224 4.544 4.320 0.001 0.000 0.259 164 K C 0.037 176.658 176.600 0.034 0.000 1.001 164 K CA -0.578 55.730 56.287 0.034 0.000 0.927 164 K CB 0.836 33.343 32.500 0.012 0.000 0.969 164 K HN 0.497 nan 8.250 nan 0.000 0.490 165 K N 1.618 122.029 120.400 0.019 0.000 2.511 165 K HA -0.148 4.173 4.320 0.001 0.000 0.280 165 K C -0.352 176.261 176.600 0.021 0.000 1.008 165 K CA 0.763 57.061 56.287 0.020 0.000 1.050 165 K CB 0.021 32.527 32.500 0.010 0.000 0.889 165 K HN 0.878 nan 8.250 nan 0.000 0.484 166 N N 0.376 119.091 118.700 0.025 0.000 2.965 166 N HA -0.150 4.591 4.740 0.001 0.000 0.232 166 N C 0.260 175.786 175.510 0.028 0.000 0.913 166 N CA 1.168 54.231 53.050 0.023 0.000 0.981 166 N CB -1.531 36.964 38.487 0.013 0.000 1.077 166 N HN 0.716 nan 8.380 nan 0.000 0.589 167 G N 0.139 108.964 108.800 0.041 0.000 2.535 167 G HA2 0.666 4.627 3.960 0.001 0.000 0.282 167 G HA3 0.666 4.627 3.960 0.001 0.000 0.282 167 G C -0.046 174.894 174.900 0.067 0.000 1.350 167 G CA -0.476 44.656 45.100 0.054 0.000 1.039 167 G HN 0.092 nan 8.290 nan 0.000 0.509 168 L N -0.662 120.611 121.223 0.083 0.000 2.381 168 L HA 0.453 4.794 4.340 0.001 0.000 0.268 168 L C -1.271 175.716 176.870 0.196 0.000 0.997 168 L CA -0.846 54.054 54.840 0.099 0.000 0.818 168 L CB 2.393 44.471 42.059 0.032 0.000 1.310 168 L HN 0.457 nan 8.230 nan 0.000 0.416 169 F N 3.407 123.377 119.950 0.035 0.000 2.411 169 F HA 0.645 5.173 4.527 0.001 0.000 0.352 169 F C -0.879 174.948 175.800 0.045 0.000 1.123 169 F CA -1.103 56.923 58.000 0.043 0.000 1.044 169 F CB 1.361 40.382 39.000 0.036 0.000 1.135 169 F HN 0.013 nan 8.300 nan 0.000 0.461 170 V N 6.345 126.239 119.914 -0.032 0.000 2.378 170 V HA 0.732 4.852 4.120 0.001 0.000 0.288 170 V C -0.196 175.756 176.094 -0.237 0.000 1.016 170 V CA -0.719 61.475 62.300 -0.177 0.000 0.840 170 V CB 0.963 32.806 31.823 0.033 0.000 0.994 170 V HN 1.036 nan 8.190 nan 0.000 0.431 171 A N 5.937 128.504 122.820 -0.423 0.000 2.271 171 A HA 0.862 5.182 4.320 0.001 0.000 0.317 171 A C -0.996 176.546 177.584 -0.070 0.000 1.245 171 A CA -0.468 51.425 52.037 -0.241 0.000 0.857 171 A CB 0.698 19.473 19.000 -0.375 0.000 1.175 171 A HN 0.676 nan 8.150 nan 0.000 0.512 172 L N 3.116 124.356 121.223 0.029 0.000 2.257 172 L HA 0.460 4.800 4.340 0.001 0.000 0.290 172 L C 0.386 177.277 176.870 0.036 0.000 1.044 172 L CA 0.668 55.542 54.840 0.056 0.000 0.810 172 L CB 0.932 43.053 42.059 0.102 0.000 1.193 172 L HN 0.719 nan 8.230 nan 0.000 0.425 173 K N 1.523 121.922 120.400 -0.002 0.000 2.409 173 K HA 0.779 5.100 4.320 0.001 0.000 0.252 173 K C 0.012 176.579 176.600 -0.056 0.000 1.036 173 K CA -0.723 55.553 56.287 -0.017 0.000 0.871 173 K CB 2.091 34.576 32.500 -0.024 0.000 1.374 173 K HN 0.417 nan 8.250 nan 0.000 0.459 174 A N 0.298 123.088 122.820 -0.051 0.000 2.390 174 A HA 0.586 4.907 4.320 0.001 0.000 0.232 174 A C 0.031 177.565 177.584 -0.084 0.000 1.233 174 A CA 0.613 52.603 52.037 -0.078 0.000 0.907 174 A CB 0.149 19.119 19.000 -0.050 0.000 0.967 174 A HN 0.620 nan 8.150 nan 0.000 0.512 178 E N 0.052 120.243 120.200 -0.014 0.000 2.160 178 E HA -0.249 4.102 4.350 0.001 0.000 0.195 178 E C 1.642 178.236 176.600 -0.009 0.000 0.991 178 E CA 1.909 58.301 56.400 -0.013 0.000 0.810 178 E CB -0.065 29.629 29.700 -0.011 0.000 0.742 178 E HN 0.558 nan 8.360 nan 0.000 0.466 179 E N 0.748 120.944 120.200 -0.007 0.000 2.046 179 E HA -0.197 4.154 4.350 0.001 0.000 0.190 179 E C 1.667 178.265 176.600 -0.003 0.000 0.982 179 E CA 1.003 57.401 56.400 -0.004 0.000 0.800 179 E CB -0.392 29.307 29.700 -0.002 0.000 0.756 179 E HN 0.200 nan 8.360 nan 0.000 0.449 180 E N 0.586 120.785 120.200 -0.003 0.000 2.216 180 E HA -0.015 4.336 4.350 0.001 0.000 0.192 180 E C 2.129 178.729 176.600 -0.000 0.000 0.988 180 E CA 0.244 56.644 56.400 0.001 0.000 0.834 180 E CB -0.334 29.368 29.700 0.003 0.000 0.772 180 E HN 0.208 nan 8.360 nan 0.000 0.479 181 L N 1.832 123.051 121.223 -0.007 0.000 2.027 181 L HA -0.115 4.225 4.340 0.001 0.000 0.206 181 L C 1.913 178.778 176.870 -0.008 0.000 1.074 181 L CA 1.560 56.394 54.840 -0.011 0.000 0.745 181 L CB -0.665 41.382 42.059 -0.019 0.000 0.898 181 L HN 0.044 nan 8.230 nan 0.000 0.433 182 N N -0.099 118.597 118.700 -0.007 0.000 2.069 182 N HA -0.180 4.561 4.740 0.001 0.000 0.191 182 N C 1.755 177.263 175.510 -0.003 0.000 1.031 182 N CA 1.607 54.653 53.050 -0.006 0.000 0.852 182 N CB -0.063 38.421 38.487 -0.005 0.000 1.018 182 N HN 0.491 nan 8.380 nan 0.000 0.423 183 A N 0.094 122.913 122.820 -0.002 0.000 1.930 183 A HA 0.032 4.352 4.320 0.001 0.000 0.217 183 A C 2.353 179.936 177.584 -0.001 0.000 1.175 183 A CA 1.845 53.881 52.037 -0.001 0.000 0.627 183 A CB -1.219 17.782 19.000 0.001 0.000 0.815 183 A HN 0.424 nan 8.150 nan 0.000 0.443 184 G N -0.146 108.657 108.800 0.005 0.000 2.446 184 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 184 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 184 G C 1.664 176.571 174.900 0.012 0.000 1.168 184 G CA 1.148 46.257 45.100 0.015 0.000 0.771 184 G HN 0.566 nan 8.290 nan 0.000 0.551 185 K N 0.154 120.556 120.400 0.004 0.000 2.074 185 K HA -0.106 4.214 4.320 0.001 0.000 0.209 185 K C 2.609 179.208 176.600 -0.002 0.000 1.048 185 K CA 1.253 57.541 56.287 0.001 0.000 0.926 185 K CB -0.040 32.457 32.500 -0.006 0.000 0.713 185 K HN 0.080 nan 8.250 nan 0.000 0.444 186 K N 0.299 120.695 120.400 -0.006 0.000 2.062 186 K HA -0.033 4.287 4.320 0.001 0.000 0.205 186 K C 2.142 178.727 176.600 -0.026 0.000 1.051 186 K CA 1.268 57.548 56.287 -0.011 0.000 0.941 186 K CB -0.413 32.082 32.500 -0.009 0.000 0.719 186 K HN 0.137 nan 8.250 nan 0.000 0.440 187 A N 1.485 124.284 122.820 -0.035 0.000 1.902 187 A HA -0.123 4.197 4.320 0.001 0.000 0.217 187 A C 2.338 179.881 177.584 -0.069 0.000 1.181 187 A CA 1.250 53.242 52.037 -0.076 0.000 0.623 187 A CB -0.640 18.318 19.000 -0.071 0.000 0.818 187 A HN 0.191 nan 8.150 nan 0.000 0.443 188 I N -0.359 120.202 120.570 -0.014 0.000 2.163 188 I HA -0.276 3.894 4.170 0.001 0.000 0.243 188 I C 2.655 178.773 176.117 0.002 0.000 1.085 188 I CA 1.920 63.231 61.300 0.018 0.000 1.347 188 I CB -0.568 37.466 38.000 0.055 0.000 1.044 188 I HN 0.280 nan 8.210 nan 0.000 0.408 189 T N -0.320 114.232 114.554 -0.004 0.000 2.684 189 T HA -0.190 4.160 4.350 0.001 0.000 0.267 189 T C 1.889 176.584 174.700 -0.008 0.000 1.036 189 T CA 2.075 64.175 62.100 -0.001 0.000 1.148 189 T CB -0.431 68.437 68.868 0.001 0.000 0.863 189 T HN 0.364 nan 8.240 nan 0.000 0.436 190 T N 2.141 116.676 114.554 -0.031 0.000 2.759 190 T HA 0.026 4.376 4.350 0.001 0.000 0.269 190 T C 1.676 176.348 174.700 -0.048 0.000 1.042 190 T CA 0.879 62.956 62.100 -0.038 0.000 1.140 190 T CB -0.346 68.469 68.868 -0.089 0.000 0.864 190 T HN 0.272 nan 8.240 nan 0.000 0.455 191 L N 0.159 121.327 121.223 -0.093 0.000 2.591 191 L HA 0.283 4.623 4.340 0.001 0.000 0.228 191 L C 1.760 178.627 176.870 -0.006 0.000 1.133 191 L CA 0.298 55.090 54.840 -0.080 0.000 0.880 191 L CB -0.149 41.829 42.059 -0.135 0.000 1.033 191 L HN 0.469 nan 8.230 nan 0.000 0.450 192 G N -0.441 108.365 108.800 0.010 0.000 2.141 192 G HA2 -0.188 3.773 3.960 0.001 0.000 0.231 192 G HA3 -0.188 3.773 3.960 0.001 0.000 0.231 192 G C 0.385 175.304 174.900 0.031 0.000 0.984 192 G CA -0.244 44.871 45.100 0.025 0.000 0.660 192 G HN 0.508 nan 8.290 nan 0.000 0.525 193 G N -0.887 107.934 108.800 0.035 0.000 2.491 193 G HA2 0.694 4.654 3.960 0.001 0.000 0.327 193 G HA3 0.694 4.654 3.960 0.001 0.000 0.327 193 G C -0.667 174.258 174.900 0.041 0.000 1.189 193 G CA 0.128 45.262 45.100 0.056 0.000 0.956 193 G HN 0.539 nan 8.290 nan 0.000 0.491 194 E N -0.130 120.095 120.200 0.041 0.000 2.274 194 E HA 0.311 4.662 4.350 0.001 0.000 0.269 194 E C -1.337 175.272 176.600 0.014 0.000 0.891 194 E CA -0.829 55.584 56.400 0.022 0.000 0.784 194 E CB 1.952 31.661 29.700 0.016 0.000 1.225 194 E HN 0.336 nan 8.360 nan 0.000 0.412 195 L N 4.632 125.855 121.223 0.000 0.000 2.477 195 L HA 0.136 4.477 4.340 0.001 0.000 0.272 195 L C 0.635 177.484 176.870 -0.035 0.000 1.157 195 L CA 0.994 55.819 54.840 -0.025 0.000 0.889 195 L CB 0.539 42.577 42.059 -0.036 0.000 1.158 195 L HN 0.753 nan 8.230 nan 0.000 0.473 196 E N 2.958 123.131 120.200 -0.045 0.000 2.099 196 E HA 0.108 4.458 4.350 0.001 0.000 0.191 196 E C -0.190 176.360 176.600 -0.084 0.000 0.962 196 E CA 0.494 56.868 56.400 -0.043 0.000 0.826 196 E CB 0.342 30.030 29.700 -0.020 0.000 0.788 196 E HN 0.744 nan 8.360 nan 0.000 0.461 197 N N -0.471 118.140 118.700 -0.148 0.000 2.405 197 N HA 0.358 5.098 4.740 0.001 0.000 0.274 197 N C -1.567 173.716 175.510 -0.379 0.000 1.170 197 N CA -0.411 52.458 53.050 -0.302 0.000 0.848 197 N CB 2.520 40.721 38.487 -0.475 0.000 1.629 197 N HN -0.135 nan 8.380 nan 0.000 0.481 198 I N 1.884 122.220 120.570 -0.391 0.000 2.389 198 I HA 0.291 4.462 4.170 0.001 0.000 0.288 198 I C -0.735 175.144 176.117 -0.398 0.000 0.999 198 I CA -0.688 60.415 61.300 -0.328 0.000 1.129 198 I CB 1.018 38.916 38.000 -0.171 0.000 1.288 198 I HN 0.392 nan 8.210 nan 0.000 0.444 199 H N 4.732 123.721 119.070 -0.135 0.000 2.519 199 H HA 0.424 4.980 4.556 0.001 0.000 0.316 199 H C -0.691 174.654 175.328 0.028 0.000 1.065 199 H CA -0.502 55.458 56.048 -0.147 0.000 1.264 199 H CB 1.666 31.049 29.762 -0.631 0.000 1.413 199 H HN 0.421 nan 8.280 nan 0.000 0.465 200 S N 4.552 120.368 115.700 0.193 0.000 2.454 200 S HA 0.606 5.076 4.470 0.001 0.000 0.306 200 S C -0.491 174.273 174.600 0.274 0.000 1.100 200 S CA -0.744 57.517 58.200 0.102 0.000 1.087 200 S CB 0.623 63.832 63.200 0.016 0.000 1.019 200 S HN 0.568 nan 8.310 nan 0.000 0.480 201 F N -0.255 119.737 119.950 0.070 0.000 2.831 201 F HA 0.696 5.223 4.527 0.001 0.000 0.318 201 F C -1.314 174.546 175.800 0.100 0.000 1.174 201 F CA -1.446 56.623 58.000 0.114 0.000 0.918 201 F CB 1.032 40.153 39.000 0.202 0.000 1.364 201 F HN 0.201 nan 8.300 nan 0.000 0.475 202 K N 1.082 121.645 120.400 0.272 0.000 2.203 202 K HA 0.590 4.910 4.320 0.001 0.000 0.251 202 K C -1.531 175.245 176.600 0.292 0.000 0.944 202 K CA -1.078 55.294 56.287 0.141 0.000 0.829 202 K CB 2.451 35.013 32.500 0.103 0.000 1.125 202 K HN 0.565 nan 8.250 nan 0.000 0.430 203 L N 4.008 125.340 121.223 0.183 0.000 2.410 203 L HA 0.182 4.522 4.340 0.001 0.000 0.273 203 L C -2.326 174.627 176.870 0.139 0.000 1.152 203 L CA -1.455 53.524 54.840 0.233 0.000 0.855 203 L CB 0.087 42.231 42.059 0.142 0.000 1.129 203 L HN 0.431 nan 8.230 nan 0.000 0.463 204 P HA 0.192 nan 4.420 nan 0.000 0.269 204 P C 0.783 178.065 177.300 -0.030 0.000 1.217 204 P CA 0.108 63.210 63.100 0.003 0.000 0.783 204 P CB 0.469 32.094 31.700 -0.126 0.000 0.898 205 I N -1.576 118.977 120.570 -0.029 0.000 4.701 205 I HA -0.434 3.736 4.170 0.001 0.000 0.046 205 I C 1.879 177.983 176.117 -0.022 0.000 0.626 205 I CA 2.017 63.297 61.300 -0.034 0.000 0.723 205 I CB -1.248 36.718 38.000 -0.056 0.000 0.675 205 I HN 0.450 nan 8.210 nan 0.000 0.157 206 E N 1.090 121.277 120.200 -0.022 0.000 2.150 206 E HA -0.213 4.138 4.350 0.001 0.000 0.193 206 E C 0.268 176.864 176.600 -0.006 0.000 0.985 206 E CA 1.443 57.832 56.400 -0.019 0.000 0.814 206 E CB 0.194 29.878 29.700 -0.026 0.000 0.752 206 E HN 0.550 nan 8.360 nan 0.000 0.466 207 E N -0.005 120.201 120.200 0.010 0.000 3.070 207 E HA -0.170 4.180 4.350 0.001 0.000 0.285 207 E C -0.248 176.357 176.600 0.009 0.000 0.972 207 E CA 1.010 57.422 56.400 0.021 0.000 0.915 207 E CB -2.481 27.228 29.700 0.015 0.000 1.466 207 E HN 0.320 nan 8.360 nan 0.000 0.432 208 S N 0.586 116.285 115.700 -0.002 0.000 2.565 208 S HA 0.329 4.799 4.470 0.001 0.000 0.276 208 S C 0.214 174.784 174.600 -0.051 0.000 1.326 208 S CA -0.813 57.372 58.200 -0.024 0.000 1.045 208 S CB 1.697 64.879 63.200 -0.030 0.000 0.918 208 S HN -0.003 nan 8.310 nan 0.000 0.505 209 D N 2.023 122.378 120.400 -0.074 0.000 2.414 209 D HA 0.280 4.921 4.640 0.001 0.000 0.242 209 D C 0.263 176.430 176.300 -0.221 0.000 1.129 209 D CA 0.216 54.136 54.000 -0.134 0.000 0.885 209 D CB 0.428 41.167 40.800 -0.102 0.000 1.198 209 D HN 0.381 nan 8.370 nan 0.000 0.437 210 R N 1.826 122.066 120.500 -0.434 0.000 2.725 210 R HA 0.456 4.796 4.340 0.001 0.000 0.277 210 R C -0.547 175.352 176.300 -0.668 0.000 0.987 210 R CA -0.766 54.972 56.100 -0.602 0.000 0.901 210 R CB 1.780 31.515 30.300 -0.942 0.000 1.207 210 R HN 0.447 nan 8.270 nan 0.000 0.463 211 N N 2.065 120.539 118.700 -0.376 0.000 2.249 211 N HA 0.495 5.235 4.740 0.001 0.000 0.296 211 N C -0.781 174.688 175.510 -0.069 0.000 1.051 211 N CA -0.495 52.432 53.050 -0.205 0.000 0.815 211 N CB 2.685 41.093 38.487 -0.132 0.000 1.487 211 N HN 0.376 nan 8.380 nan 0.000 0.475 212 I N 2.417 123.010 120.570 0.037 0.000 2.436 212 I HA 0.380 4.550 4.170 0.001 0.000 0.289 212 I C -0.208 175.890 176.117 -0.032 0.000 1.010 212 I CA -0.477 60.853 61.300 0.049 0.000 1.098 212 I CB 1.560 39.641 38.000 0.134 0.000 1.266 212 I HN 0.281 nan 8.210 nan 0.000 0.434 213 M N 6.478 126.016 119.600 -0.103 0.000 2.205 213 M HA 0.495 4.975 4.480 0.001 0.000 0.344 213 M C -0.932 175.249 176.300 -0.198 0.000 1.085 213 M CA -0.827 54.369 55.300 -0.173 0.000 1.001 213 M CB 2.097 34.573 32.600 -0.206 0.000 1.626 213 M HN 0.193 nan 8.290 nan 0.000 0.442 214 V N 5.266 125.092 119.914 -0.147 0.000 2.378 214 V HA 0.533 4.653 4.120 0.001 0.000 0.288 214 V C -0.438 175.601 176.094 -0.092 0.000 1.016 214 V CA -0.495 61.746 62.300 -0.098 0.000 0.840 214 V CB 1.608 33.438 31.823 0.012 0.000 0.994 214 V HN 0.722 nan 8.190 nan 0.000 0.431 215 I N 4.581 125.103 120.570 -0.080 0.000 2.465 215 I HA 0.567 4.738 4.170 0.001 0.000 0.291 215 I C -0.036 176.117 176.117 0.060 0.000 1.014 215 I CA -0.679 60.622 61.300 0.002 0.000 1.093 215 I CB 2.046 40.083 38.000 0.062 0.000 1.267 215 I HN 0.512 nan 8.210 nan 0.000 0.431 216 R N 4.634 125.163 120.500 0.047 0.000 2.349 216 R HA 0.337 4.678 4.340 0.001 0.000 0.299 216 R C -0.546 175.793 176.300 0.064 0.000 1.027 216 R CA -0.606 55.524 56.100 0.050 0.000 0.958 216 R CB 0.740 31.057 30.300 0.028 0.000 1.047 216 R HN 0.295 nan 8.270 nan 0.000 0.468 217 K N 5.164 125.604 120.400 0.067 0.000 2.219 217 K HA 0.139 4.460 4.320 0.001 0.000 0.280 217 K C 0.504 177.128 176.600 0.040 0.000 1.104 217 K CA -0.032 56.291 56.287 0.060 0.000 0.925 217 K CB -0.235 32.303 32.500 0.064 0.000 1.261 217 K HN 0.741 nan 8.250 nan 0.000 0.445 218 I N 0.823 121.413 120.570 0.034 0.000 3.427 218 I HA 0.151 4.322 4.170 0.001 0.000 0.288 218 I C 0.314 176.443 176.117 0.021 0.000 1.249 218 I CA -0.028 61.286 61.300 0.024 0.000 1.421 218 I CB -0.095 37.917 38.000 0.021 0.000 1.086 218 I HN 0.347 nan 8.210 nan 0.000 0.448 219 K N 0.369 120.783 120.400 0.024 0.000 2.548 219 K HA 0.388 4.709 4.320 0.001 0.000 0.282 219 K C -1.250 175.364 176.600 0.024 0.000 1.006 219 K CA -0.823 55.477 56.287 0.021 0.000 0.892 219 K CB 0.894 33.407 32.500 0.021 0.000 1.499 219 K HN -0.150 nan 8.250 nan 0.000 0.433 220 N N 0.923 119.636 118.700 0.022 0.000 2.479 220 N HA 0.061 4.801 4.740 0.001 0.000 0.257 220 N C -0.647 174.885 175.510 0.037 0.000 1.232 220 N CA 0.168 53.233 53.050 0.024 0.000 0.920 220 N CB 0.929 39.426 38.487 0.016 0.000 1.105 220 N HN 0.490 nan 8.380 nan 0.000 0.444 221 T N 3.274 117.854 114.554 0.043 0.000 2.870 221 T HA 0.183 4.533 4.350 0.001 0.000 0.300 221 T C -2.057 172.698 174.700 0.091 0.000 0.989 221 T CA -0.780 61.363 62.100 0.073 0.000 1.139 221 T CB 0.572 69.482 68.868 0.070 0.000 0.920 221 T HN 0.289 nan 8.240 nan 0.000 0.537 222 P HA 0.088 nan 4.420 nan 0.000 0.265 222 P C 0.642 177.968 177.300 0.044 0.000 1.187 222 P CA -0.174 62.987 63.100 0.101 0.000 0.766 222 P CB 0.561 32.359 31.700 0.163 0.000 0.820 223 K N 2.609 122.996 120.400 -0.022 0.000 2.211 223 K HA -0.193 4.127 4.320 0.001 0.000 0.204 223 K C 1.617 178.154 176.600 -0.105 0.000 1.047 223 K CA 1.468 57.727 56.287 -0.047 0.000 0.935 223 K CB -0.199 32.273 32.500 -0.047 0.000 0.728 223 K HN 0.553 nan 8.250 nan 0.000 0.452 224 K N 0.152 120.414 120.400 -0.229 0.000 2.362 224 K HA -0.103 4.218 4.320 0.001 0.000 0.200 224 K C -0.093 176.255 176.600 -0.419 0.000 1.046 224 K CA 0.874 56.934 56.287 -0.378 0.000 0.952 224 K CB -0.087 32.090 32.500 -0.538 0.000 0.753 224 K HN 0.096 nan 8.250 nan 0.000 0.466 225 Y N 2.021 122.315 120.300 -0.009 0.000 2.377 225 Y HA 0.351 4.901 4.550 0.001 0.000 0.339 225 Y C -2.305 173.586 175.900 -0.015 0.000 1.011 225 Y CA -3.313 54.781 58.100 -0.011 0.000 1.093 225 Y CB 1.510 39.963 38.460 -0.012 0.000 1.201 225 Y HN -0.033 nan 8.280 nan 0.000 0.455 226 P HA 0.244 nan 4.420 nan 0.000 0.278 226 P C -0.637 176.729 177.300 0.111 0.000 1.238 226 P CA -0.484 62.714 63.100 0.163 0.000 0.794 226 P CB 1.306 33.060 31.700 0.090 0.000 0.955 227 R N 1.081 121.663 120.500 0.138 0.000 2.747 227 R HA 0.216 4.557 4.340 0.001 0.000 0.278 227 R C 0.812 177.139 176.300 0.044 0.000 1.153 227 R CA -0.557 55.579 56.100 0.061 0.000 1.206 227 R CB 0.212 30.559 30.300 0.078 0.000 1.161 227 R HN 0.401 nan 8.270 nan 0.000 0.589 228 K N 1.826 122.240 120.400 0.024 0.000 2.469 228 K HA 0.034 4.355 4.320 0.001 0.000 0.274 228 K C -2.250 174.366 176.600 0.027 0.000 0.983 228 K CA -1.193 55.106 56.287 0.020 0.000 0.974 228 K CB -0.065 32.442 32.500 0.011 0.000 0.913 228 K HN 0.310 nan 8.250 nan 0.000 0.493 229 P HA -0.143 nan 4.420 nan 0.000 0.253 229 P C 0.699 178.013 177.300 0.023 0.000 1.159 229 P CA 1.304 64.418 63.100 0.024 0.000 0.779 229 P CB -0.048 31.663 31.700 0.018 0.000 0.745 230 G N 2.658 111.474 108.800 0.027 0.000 2.259 230 G HA2 -0.289 3.671 3.960 0.001 0.000 0.217 230 G HA3 -0.289 3.671 3.960 0.001 0.000 0.217 230 G C 1.282 176.198 174.900 0.028 0.000 1.001 230 G CA 0.403 45.518 45.100 0.025 0.000 0.627 230 G HN 0.408 nan 8.290 nan 0.000 0.501 231 T N 2.319 116.892 114.554 0.032 0.000 2.708 231 T HA -0.023 4.328 4.350 0.001 0.000 0.266 231 T C 0.117 174.844 174.700 0.045 0.000 1.037 231 T CA 2.077 64.200 62.100 0.037 0.000 1.146 231 T CB -0.891 68.001 68.868 0.040 0.000 0.865 231 T HN 0.427 nan 8.240 nan 0.000 0.435 232 P HA -0.051 nan 4.420 nan 0.000 0.216 232 P C 1.352 178.672 177.300 0.033 0.000 1.150 232 P CA 0.940 64.067 63.100 0.046 0.000 0.837 232 P CB -0.115 31.609 31.700 0.041 0.000 0.786 233 N N -0.634 118.084 118.700 0.030 0.000 2.216 233 N HA -0.081 4.659 4.740 0.001 0.000 0.183 233 N C 1.555 177.079 175.510 0.024 0.000 1.017 233 N CA 1.024 54.089 53.050 0.026 0.000 0.861 233 N CB -0.216 38.286 38.487 0.025 0.000 0.986 233 N HN 0.284 nan 8.380 nan 0.000 0.428 234 K N 0.630 121.045 120.400 0.025 0.000 2.062 234 K HA 0.098 4.419 4.320 0.001 0.000 0.205 234 K C 0.238 176.852 176.600 0.024 0.000 1.051 234 K CA 0.736 57.036 56.287 0.023 0.000 0.941 234 K CB 0.207 32.721 32.500 0.022 0.000 0.719 234 K HN -0.058 nan 8.250 nan 0.000 0.440 235 S N 1.879 117.597 115.700 0.030 0.000 2.158 235 S HA 0.280 4.751 4.470 0.001 0.000 0.160 235 S C -2.671 171.951 174.600 0.037 0.000 1.693 235 S CA -1.092 57.127 58.200 0.032 0.000 1.251 235 S CB 1.465 64.687 63.200 0.037 0.000 1.153 235 S HN 0.006 nan 8.310 nan 0.000 0.439 236 P HA 0.202 nan 4.420 nan 0.000 0.266 236 P C 1.112 178.421 177.300 0.014 0.000 1.195 236 P CA -0.270 62.841 63.100 0.018 0.000 0.768 236 P CB 0.446 32.153 31.700 0.012 0.000 0.838 237 I N -0.184 120.381 120.570 -0.007 0.000 2.143 237 I HA -0.258 3.913 4.170 0.001 0.000 0.245 237 I C 1.260 177.371 176.117 -0.010 0.000 1.068 237 I CA 1.782 63.068 61.300 -0.025 0.000 1.326 237 I CB -0.159 37.756 38.000 -0.141 0.000 1.028 237 I HN 0.450 nan 8.210 nan 0.000 0.412 238 E N 0.000 120.191 120.200 -0.015 0.000 2.725 238 E HA 0.000 4.351 4.350 0.001 0.000 0.291 238 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 238 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 238 E HN 0.000 nan 8.360 nan 0.000 0.440