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 1p7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELQMTQSPAS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLAEGVPS RFSGSGSGTQ FSLKINSLQP EDFGSYYcQH HYGTPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.616 176.600 0.027 0.000 1.382 1 E CA 0.000 56.416 56.400 0.026 0.000 0.976 1 E CB 0.000 29.725 29.700 0.041 0.000 0.812 2 L N 1.789 123.022 121.223 0.017 0.000 2.559 2 L HA 0.078 4.418 4.340 0.000 0.000 0.274 2 L C -0.099 176.797 176.870 0.043 0.000 1.205 2 L CA 0.399 55.232 54.840 -0.011 0.000 0.907 2 L CB 0.775 42.746 42.059 -0.146 0.000 1.153 2 L HN 0.628 nan 8.230 nan 0.000 0.490 3 Q N 6.525 126.348 119.800 0.039 0.000 2.256 3 Q HA 0.503 4.843 4.340 0.000 0.000 0.257 3 Q C -0.643 175.397 176.000 0.067 0.000 0.936 3 Q CA -0.802 55.038 55.803 0.062 0.000 0.903 3 Q CB 1.832 30.602 28.738 0.052 0.000 1.263 3 Q HN 0.645 nan 8.270 nan 0.000 0.440 4 M N 2.920 122.571 119.600 0.084 0.000 2.227 4 M HA 0.443 4.923 4.480 0.000 0.000 0.335 4 M C -0.687 175.666 176.300 0.087 0.000 1.053 4 M CA -0.376 54.969 55.300 0.075 0.000 0.973 4 M CB 1.377 34.017 32.600 0.066 0.000 1.623 4 M HN 0.699 nan 8.290 nan 0.000 0.434 5 T N 3.318 117.924 114.554 0.087 0.000 2.770 5 T HA 0.437 4.787 4.350 0.000 0.000 0.283 5 T C -0.181 174.588 174.700 0.115 0.000 0.988 5 T CA -0.452 61.705 62.100 0.095 0.000 0.957 5 T CB 1.464 70.381 68.868 0.083 0.000 0.930 5 T HN 0.513 nan 8.240 nan 0.000 0.443 6 Q N 1.748 121.626 119.800 0.129 0.000 2.245 6 Q HA 0.665 5.005 4.340 0.000 0.000 0.256 6 Q C -0.849 175.236 176.000 0.142 0.000 0.942 6 Q CA -0.534 55.367 55.803 0.164 0.000 0.896 6 Q CB 1.368 30.220 28.738 0.190 0.000 1.272 6 Q HN 0.581 nan 8.270 nan 0.000 0.442 7 S N 3.205 118.998 115.700 0.155 0.000 2.540 7 S HA 0.596 5.066 4.470 0.000 0.000 0.275 7 S C -2.601 172.063 174.600 0.106 0.000 1.123 7 S CA -1.001 57.266 58.200 0.112 0.000 0.907 7 S CB 1.986 65.241 63.200 0.091 0.000 1.081 7 S HN 0.490 nan 8.310 nan 0.000 0.476 8 P HA 0.425 nan 4.420 nan 0.000 0.280 8 P C 0.214 177.553 177.300 0.065 0.000 1.272 8 P CA -0.526 62.610 63.100 0.060 0.000 0.819 8 P CB 1.029 32.755 31.700 0.043 0.000 1.122 9 A N 0.543 123.393 122.820 0.050 0.000 1.930 9 A HA 0.013 4.333 4.320 0.000 0.000 0.217 9 A C 1.344 178.952 177.584 0.039 0.000 1.175 9 A CA 1.555 53.618 52.037 0.044 0.000 0.627 9 A CB -0.718 18.298 19.000 0.027 0.000 0.815 9 A HN 0.582 nan 8.150 nan 0.000 0.443 10 S N -1.722 114.000 115.700 0.036 0.000 2.549 10 S HA 0.647 5.117 4.470 0.000 0.000 0.280 10 S C -1.590 173.043 174.600 0.055 0.000 1.109 10 S CA -0.509 57.718 58.200 0.044 0.000 0.905 10 S CB 1.390 64.600 63.200 0.016 0.000 1.081 10 S HN 0.708 nan 8.310 nan 0.000 0.477 11 L N 3.117 124.390 121.223 0.084 0.000 2.493 11 L HA 0.687 5.027 4.340 0.000 0.000 0.265 11 L C -1.068 175.887 176.870 0.142 0.000 0.954 11 L CA 0.083 54.975 54.840 0.088 0.000 0.844 11 L CB 2.118 44.214 42.059 0.061 0.000 1.302 11 L HN 0.603 nan 8.230 nan 0.000 0.405 12 S N 3.156 118.940 115.700 0.139 0.000 2.475 12 S HA 0.996 5.466 4.470 0.000 0.000 0.298 12 S C -0.473 174.232 174.600 0.176 0.000 1.119 12 S CA -0.064 58.250 58.200 0.189 0.000 1.085 12 S CB 1.552 64.868 63.200 0.194 0.000 1.028 12 S HN 0.974 nan 8.310 nan 0.000 0.489 13 A N 2.162 125.125 122.820 0.239 0.000 2.602 13 A HA 0.842 5.162 4.320 0.000 0.000 0.290 13 A C -0.740 176.986 177.584 0.237 0.000 1.114 13 A CA -0.758 51.407 52.037 0.214 0.000 0.683 13 A CB 1.261 20.382 19.000 0.201 0.000 1.281 13 A HN 0.612 nan 8.150 nan 0.000 0.416 14 S N -0.511 115.291 115.700 0.171 0.000 2.638 14 S HA 0.590 5.060 4.470 0.000 0.000 0.298 14 S C 0.025 174.746 174.600 0.202 0.000 1.111 14 S CA -0.592 57.687 58.200 0.132 0.000 1.027 14 S CB 1.596 64.824 63.200 0.047 0.000 1.064 14 S HN 0.778 nan 8.310 nan 0.000 0.525 15 V N 1.962 121.986 119.914 0.184 0.000 2.788 15 V HA 0.335 4.455 4.120 0.000 0.000 0.307 15 V C 1.553 177.689 176.094 0.070 0.000 1.069 15 V CA 1.639 64.041 62.300 0.170 0.000 1.173 15 V CB 0.144 32.043 31.823 0.128 0.000 0.925 15 V HN 1.309 nan 8.190 nan 0.000 0.492 16 G N 2.945 111.762 108.800 0.029 0.000 2.205 16 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 16 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 16 G C 0.276 175.163 174.900 -0.021 0.000 0.980 16 G CA 0.474 45.570 45.100 -0.007 0.000 0.632 16 G HN 0.813 nan 8.290 nan 0.000 0.533 17 E N 0.335 120.530 120.200 -0.008 0.000 2.314 17 E HA 0.592 4.942 4.350 0.000 0.000 0.262 17 E C -0.447 176.111 176.600 -0.071 0.000 1.093 17 E CA -0.118 56.269 56.400 -0.022 0.000 0.908 17 E CB 0.720 30.427 29.700 0.012 0.000 1.091 17 E HN 0.070 nan 8.360 nan 0.000 0.425 18 T N 2.087 116.595 114.554 -0.077 0.000 2.779 18 T HA 0.439 4.789 4.350 0.000 0.000 0.280 18 T C -0.799 173.833 174.700 -0.113 0.000 0.987 18 T CA -0.646 61.385 62.100 -0.116 0.000 0.966 18 T CB 0.986 69.793 68.868 -0.101 0.000 0.933 18 T HN 0.396 nan 8.240 nan 0.000 0.442 19 V N 1.096 120.915 119.914 -0.159 0.000 3.074 19 V HA 0.967 5.087 4.120 0.000 0.000 0.314 19 V C -0.582 175.401 176.094 -0.185 0.000 1.117 19 V CA -0.778 61.433 62.300 -0.148 0.000 1.014 19 V CB 2.306 34.040 31.823 -0.149 0.000 1.057 19 V HN 0.758 nan 8.190 nan 0.000 0.438 20 T N 3.815 118.278 114.554 -0.152 0.000 2.991 20 T HA 0.664 5.014 4.350 0.000 0.000 0.303 20 T C -0.532 174.090 174.700 -0.131 0.000 1.015 20 T CA -0.228 61.774 62.100 -0.163 0.000 1.007 20 T CB 1.174 69.977 68.868 -0.108 0.000 1.034 20 T HN 1.062 nan 8.240 nan 0.000 0.446 21 I N 0.643 121.106 120.570 -0.178 0.000 2.603 21 I HA 0.888 5.058 4.170 0.000 0.000 0.300 21 I C -0.003 176.143 176.117 0.048 0.000 1.017 21 I CA -0.861 60.398 61.300 -0.069 0.000 1.098 21 I CB 2.344 40.288 38.000 -0.093 0.000 1.279 21 I HN 0.644 nan 8.210 nan 0.000 0.437 22 T N 1.605 116.275 114.554 0.194 0.000 2.942 22 T HA 0.626 4.977 4.350 0.000 0.000 0.289 22 T C -0.763 174.193 174.700 0.426 0.000 1.044 22 T CA -0.764 61.526 62.100 0.317 0.000 1.023 22 T CB 1.647 70.627 68.868 0.187 0.000 1.123 22 T HN 0.920 nan 8.240 nan 0.000 0.512 23 c N 2.183 121.036 118.600 0.422 0.000 2.516 23 c HA 0.745 5.315 4.570 0.000 0.000 0.338 23 c C -0.427 173.816 174.090 0.256 0.000 1.132 23 c CA -0.668 55.817 56.329 0.259 0.000 1.310 23 c CB 0.497 43.020 42.510 0.022 0.000 1.898 23 c HN 1.195 nan 8.230 nan 0.000 0.452 24 R N 4.408 125.015 120.500 0.179 0.000 2.460 24 R HA 0.760 5.100 4.340 0.000 0.000 0.303 24 R C -0.381 176.000 176.300 0.135 0.000 0.968 24 R CA -0.122 56.081 56.100 0.171 0.000 0.889 24 R CB 1.488 31.858 30.300 0.117 0.000 1.123 24 R HN 0.920 nan 8.270 nan 0.000 0.455 25 A N 2.357 125.272 122.820 0.158 0.000 2.305 25 A HA 0.234 4.554 4.320 0.000 0.000 0.322 25 A C 1.007 178.629 177.584 0.064 0.000 1.187 25 A CA -0.359 51.733 52.037 0.091 0.000 0.825 25 A CB 1.211 20.271 19.000 0.100 0.000 1.164 25 A HN 0.992 nan 8.150 nan 0.000 0.498 26 S N 1.231 116.953 115.700 0.037 0.000 2.440 26 S HA -0.092 4.378 4.470 0.000 0.000 0.238 26 S C 0.497 175.109 174.600 0.020 0.000 1.010 26 S CA 1.320 59.537 58.200 0.028 0.000 0.972 26 S CB -0.561 62.652 63.200 0.022 0.000 0.774 26 S HN 0.927 nan 8.310 nan 0.000 0.501 27 E N -0.223 119.984 120.200 0.012 0.000 2.454 27 E HA 0.416 4.766 4.350 0.000 0.000 0.279 27 E C -1.291 175.310 176.600 0.002 0.000 1.029 27 E CA -1.244 55.162 56.400 0.011 0.000 0.831 27 E CB 0.057 29.765 29.700 0.014 0.000 1.405 27 E HN -0.009 nan 8.360 nan 0.000 0.463 28 N N 1.061 119.756 118.700 -0.008 0.000 2.440 28 N HA 0.047 4.787 4.740 0.000 0.000 0.265 28 N C 0.274 175.673 175.510 -0.186 0.000 1.239 28 N CA 0.102 53.123 53.050 -0.047 0.000 0.909 28 N CB 0.288 38.752 38.487 -0.038 0.000 1.066 28 N HN 0.628 nan 8.380 nan 0.000 0.474 29 I N 0.617 121.067 120.570 -0.200 0.000 3.966 29 I HA 0.294 4.464 4.170 0.000 0.000 0.324 29 I C 1.303 177.260 176.117 -0.267 0.000 1.517 29 I CA -0.458 60.557 61.300 -0.474 0.000 1.117 29 I CB -1.028 36.827 38.000 -0.242 0.000 1.190 29 I HN 0.398 nan 8.210 nan 0.000 0.466 30 Y N 1.662 121.869 120.300 -0.155 0.000 2.850 30 Y HA -0.492 4.058 4.550 0.000 0.000 0.469 30 Y C 1.752 177.635 175.900 -0.028 0.000 1.165 30 Y CA 1.913 59.945 58.100 -0.113 0.000 2.638 30 Y CB -2.186 36.169 38.460 -0.175 0.000 1.196 30 Y HN 0.824 nan 8.280 nan 0.000 0.625 31 S N -0.747 114.804 115.700 -0.248 0.000 2.664 31 S HA 0.491 4.961 4.470 0.000 0.000 0.245 31 S C -0.426 174.006 174.600 -0.280 0.000 1.019 31 S CA 0.552 58.687 58.200 -0.108 0.000 0.996 31 S CB -0.407 62.711 63.200 -0.136 0.000 0.878 31 S HN 1.105 nan 8.310 nan 0.000 0.493 32 Y N 2.476 122.638 120.300 -0.229 0.000 2.735 32 Y HA 0.543 5.093 4.550 0.000 0.000 0.354 32 Y C 0.151 175.604 175.900 -0.745 0.000 1.288 32 Y CA -0.950 56.744 58.100 -0.678 0.000 1.836 32 Y CB 0.009 38.171 38.460 -0.496 0.000 1.920 32 Y HN 0.334 nan 8.280 nan 0.000 0.438 33 L N 1.506 122.499 121.223 -0.384 0.000 2.408 33 L HA 0.891 5.231 4.340 0.000 0.000 0.268 33 L C -1.001 175.829 176.870 -0.067 0.000 0.986 33 L CA -0.606 53.989 54.840 -0.410 0.000 0.820 33 L CB 1.758 43.169 42.059 -1.080 0.000 1.303 33 L HN 0.302 nan 8.230 nan 0.000 0.411 34 A N 3.927 126.691 122.820 -0.094 0.000 2.380 34 A HA 0.818 5.138 4.320 0.000 0.000 0.315 34 A C -2.088 175.284 177.584 -0.354 0.000 1.101 34 A CA -0.506 51.465 52.037 -0.111 0.000 0.771 34 A CB 1.159 20.098 19.000 -0.102 0.000 1.287 34 A HN 0.740 nan 8.150 nan 0.000 0.436 35 W N -0.223 120.935 121.300 -0.237 0.000 2.736 35 W HA 0.683 5.343 4.660 0.000 0.000 0.335 35 W C -1.233 175.070 176.519 -0.359 0.000 1.059 35 W CA 0.024 57.304 57.345 -0.108 0.000 1.226 35 W CB 1.682 31.168 29.460 0.042 0.000 1.416 35 W HN 0.621 nan 8.180 nan 0.000 0.505 36 Y N 0.830 121.412 120.300 0.470 0.000 2.545 36 Y HA 0.396 4.946 4.550 -0.000 0.000 0.348 36 Y C -0.197 175.820 175.900 0.195 0.000 1.002 36 Y CA -1.402 56.870 58.100 0.287 0.000 1.039 36 Y CB 2.202 40.820 38.460 0.263 0.000 1.271 36 Y HN 0.295 nan 8.280 nan 0.000 0.467 37 Q N 2.255 122.144 119.800 0.149 0.000 2.337 37 Q HA 0.427 4.767 4.340 0.000 0.000 0.266 37 Q C -1.580 174.384 176.000 -0.059 0.000 1.023 37 Q CA -0.887 54.781 55.803 -0.225 0.000 0.829 37 Q CB 2.017 30.577 28.738 -0.297 0.000 1.306 37 Q HN 0.805 nan 8.270 nan 0.000 0.449 38 Q N 3.470 123.213 119.800 -0.095 0.000 2.303 38 Q HA 0.343 4.683 4.340 0.000 0.000 0.267 38 Q C -1.442 174.548 176.000 -0.016 0.000 1.011 38 Q CA -0.484 55.328 55.803 0.015 0.000 0.740 38 Q CB 1.449 30.273 28.738 0.143 0.000 1.250 38 Q HN 0.515 nan 8.270 nan 0.000 0.458 39 K N 1.929 122.327 120.400 -0.002 0.000 2.126 39 K HA 0.218 4.538 4.320 0.000 0.000 0.257 39 K C -0.377 176.246 176.600 0.038 0.000 1.007 39 K CA -0.536 55.764 56.287 0.023 0.000 0.928 39 K CB 0.846 33.365 32.500 0.031 0.000 1.013 39 K HN 0.558 nan 8.250 nan 0.000 0.473 40 Q N 0.320 120.151 119.800 0.052 0.000 2.308 40 Q HA -0.050 4.290 4.340 0.000 0.000 0.313 40 Q C 0.913 176.936 176.000 0.038 0.000 1.075 40 Q CA 0.998 56.831 55.803 0.051 0.000 0.995 40 Q CB 0.044 28.815 28.738 0.054 0.000 1.107 40 Q HN 0.968 nan 8.270 nan 0.000 0.380 41 G N 1.941 110.762 108.800 0.035 0.000 2.175 41 G HA2 -0.266 3.694 3.960 0.000 0.000 0.265 41 G HA3 -0.266 3.694 3.960 0.000 0.000 0.265 41 G C -0.004 174.906 174.900 0.015 0.000 0.979 41 G CA 0.369 45.483 45.100 0.024 0.000 0.663 41 G HN 0.413 nan 8.290 nan 0.000 0.533 42 K N 0.175 120.584 120.400 0.016 0.000 2.258 42 K HA 0.700 5.020 4.320 0.000 0.000 0.236 42 K C 0.378 176.977 176.600 -0.002 0.000 1.008 42 K CA -0.581 55.711 56.287 0.008 0.000 0.869 42 K CB 1.293 33.801 32.500 0.013 0.000 1.171 42 K HN 0.106 nan 8.250 nan 0.000 0.447 43 S N 1.894 117.588 115.700 -0.009 0.000 2.617 43 S HA 0.356 4.826 4.470 0.000 0.000 0.269 43 S C -2.181 172.410 174.600 -0.014 0.000 1.292 43 S CA -0.917 57.268 58.200 -0.025 0.000 1.010 43 S CB 0.503 63.687 63.200 -0.026 0.000 0.944 43 S HN 0.314 nan 8.310 nan 0.000 0.536 44 P HA 0.216 nan 4.420 nan 0.000 0.273 44 P C -0.837 176.505 177.300 0.071 0.000 1.250 44 P CA -0.353 62.756 63.100 0.014 0.000 0.793 44 P CB 0.406 32.060 31.700 -0.076 0.000 1.011 45 Q N 0.491 120.378 119.800 0.146 0.000 2.347 45 Q HA 0.369 4.709 4.340 0.000 0.000 0.271 45 Q C -1.021 175.119 176.000 0.234 0.000 1.064 45 Q CA -1.145 54.743 55.803 0.141 0.000 0.800 45 Q CB 2.426 31.191 28.738 0.046 0.000 1.304 45 Q HN 0.281 nan 8.270 nan 0.000 0.438 46 L N 2.887 124.237 121.223 0.212 0.000 2.455 46 L HA 0.084 4.424 4.340 0.000 0.000 0.272 46 L C 0.039 176.888 176.870 -0.034 0.000 1.174 46 L CA 0.833 55.713 54.840 0.068 0.000 0.869 46 L CB 0.151 42.259 42.059 0.081 0.000 1.130 46 L HN 0.780 nan 8.230 nan 0.000 0.474 47 L N 4.450 125.611 121.223 -0.105 0.000 2.519 47 L HA 0.331 4.671 4.340 0.000 0.000 0.194 47 L C -0.254 176.579 176.870 -0.061 0.000 1.072 47 L CA 0.018 54.779 54.840 -0.132 0.000 0.845 47 L CB 0.271 42.234 42.059 -0.160 0.000 1.138 47 L HN 0.375 nan 8.230 nan 0.000 0.487 48 V N -0.409 119.512 119.914 0.011 0.000 2.841 48 V HA 0.408 4.528 4.120 0.000 0.000 0.310 48 V C -1.407 174.741 176.094 0.090 0.000 1.090 48 V CA -0.743 61.585 62.300 0.046 0.000 0.930 48 V CB 1.957 33.901 31.823 0.202 0.000 1.014 48 V HN 0.233 nan 8.190 nan 0.000 0.425 49 Y N 1.487 121.812 120.300 0.042 0.000 2.581 49 Y HA 0.663 5.213 4.550 -0.000 0.000 0.345 49 Y C 0.218 176.213 175.900 0.158 0.000 1.036 49 Y CA -1.612 56.515 58.100 0.045 0.000 1.042 49 Y CB 1.163 39.567 38.460 -0.094 0.000 1.289 49 Y HN 0.492 nan 8.280 nan 0.000 0.471 50 N N 0.672 119.703 118.700 0.552 0.000 2.725 50 N HA -0.284 4.456 4.740 0.000 0.000 0.249 50 N C 0.855 176.447 175.510 0.137 0.000 1.103 50 N CA 1.615 54.852 53.050 0.311 0.000 0.707 50 N CB -1.249 37.387 38.487 0.248 0.000 1.043 50 N HN 1.745 nan 8.380 nan 0.000 0.553 51 A N -1.155 121.773 122.820 0.180 0.000 3.870 51 A HA -0.373 3.947 4.320 0.000 0.000 0.246 51 A C 1.361 179.079 177.584 0.224 0.000 0.669 51 A CA 2.568 54.754 52.037 0.248 0.000 1.221 51 A CB -1.418 17.794 19.000 0.352 0.000 1.199 51 A HN 0.771 nan 8.150 nan 0.000 0.685 52 K N -1.836 118.614 120.400 0.084 0.000 2.554 52 K HA 0.314 4.634 4.320 0.000 0.000 0.211 52 K C -0.189 176.360 176.600 -0.084 0.000 1.226 52 K CA 0.662 56.964 56.287 0.025 0.000 1.025 52 K CB 0.421 32.934 32.500 0.022 0.000 1.021 52 K HN 0.286 nan 8.250 nan 0.000 0.600 53 T N 3.020 117.436 114.554 -0.230 0.000 2.743 53 T HA 0.348 4.698 4.350 0.000 0.000 0.293 53 T C 0.001 174.399 174.700 -0.503 0.000 0.945 53 T CA -0.540 61.302 62.100 -0.429 0.000 1.030 53 T CB 0.915 69.335 68.868 -0.746 0.000 0.912 53 T HN 0.120 nan 8.240 nan 0.000 0.483 54 L N 2.787 123.854 121.223 -0.260 0.000 2.380 54 L HA 0.486 4.826 4.340 0.000 0.000 0.273 54 L C 1.100 177.912 176.870 -0.097 0.000 1.138 54 L CA -0.863 53.890 54.840 -0.145 0.000 0.832 54 L CB 0.294 42.325 42.059 -0.046 0.000 1.124 54 L HN 0.668 nan 8.230 nan 0.000 0.454 55 A N 2.172 124.998 122.820 0.011 0.000 2.346 55 A HA 0.454 4.774 4.320 0.000 0.000 0.252 55 A C 0.509 178.146 177.584 0.088 0.000 1.089 55 A CA 0.055 52.191 52.037 0.164 0.000 0.797 55 A CB 0.119 19.201 19.000 0.137 0.000 1.047 55 A HN 0.807 nan 8.150 nan 0.000 0.494 56 E N -0.471 119.790 120.200 0.102 0.000 2.465 56 E HA 0.406 4.756 4.350 0.000 0.000 0.260 56 E C 1.383 178.004 176.600 0.035 0.000 0.980 56 E CA 0.593 57.030 56.400 0.061 0.000 0.927 56 E CB -0.626 29.106 29.700 0.054 0.000 0.934 56 E HN 2.570 nan 8.360 nan 0.000 0.459 57 G N 0.855 109.673 108.800 0.029 0.000 2.184 57 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 57 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 57 G C 0.604 175.513 174.900 0.015 0.000 0.975 57 G CA 0.274 45.388 45.100 0.022 0.000 0.642 57 G HN 1.370 nan 8.290 nan 0.000 0.536 58 V N 2.112 122.026 119.914 0.000 0.000 2.555 58 V HA 0.392 4.512 4.120 0.000 0.000 0.286 58 V C -0.986 175.145 176.094 0.062 0.000 1.044 58 V CA -1.144 61.136 62.300 -0.032 0.000 1.026 58 V CB 1.110 32.868 31.823 -0.109 0.000 0.981 58 V HN 0.165 nan 8.190 nan 0.000 0.480 59 P HA 0.040 nan 4.420 nan 0.000 0.268 59 P C 0.809 178.247 177.300 0.229 0.000 1.208 59 P CA 0.055 63.285 63.100 0.215 0.000 0.777 59 P CB 0.525 32.410 31.700 0.308 0.000 0.875 60 S N 2.682 118.451 115.700 0.116 0.000 2.555 60 S HA -0.119 4.351 4.470 0.000 0.000 0.230 60 S C 1.418 176.041 174.600 0.038 0.000 0.978 60 S CA 0.352 58.595 58.200 0.072 0.000 0.934 60 S CB -0.588 62.630 63.200 0.030 0.000 0.766 60 S HN 0.493 nan 8.310 nan 0.000 0.533 61 R N -0.676 119.827 120.500 0.004 0.000 2.280 61 R HA 0.171 4.511 4.340 0.000 0.000 0.207 61 R C -0.381 175.772 176.300 -0.245 0.000 1.043 61 R CA 0.229 56.238 56.100 -0.153 0.000 1.006 61 R CB -0.567 29.581 30.300 -0.254 0.000 0.885 61 R HN 0.404 nan 8.270 nan 0.000 0.467 62 F N 2.198 122.103 119.950 -0.075 0.000 2.410 62 F HA 0.250 4.777 4.527 -0.000 0.000 0.348 62 F C 0.414 176.153 175.800 -0.103 0.000 1.106 62 F CA -0.299 57.639 58.000 -0.103 0.000 1.163 62 F CB 1.609 40.566 39.000 -0.071 0.000 1.129 62 F HN 0.037 nan 8.300 nan 0.000 0.516 63 S N 1.838 117.551 115.700 0.021 0.000 2.619 63 S HA 0.807 5.277 4.470 0.000 0.000 0.280 63 S C -0.642 173.925 174.600 -0.056 0.000 1.150 63 S CA -0.809 57.382 58.200 -0.015 0.000 0.978 63 S CB 1.352 64.528 63.200 -0.040 0.000 1.041 63 S HN 0.907 nan 8.310 nan 0.000 0.485 64 G N 1.235 110.028 108.800 -0.013 0.000 2.417 64 G HA2 0.752 4.712 3.960 0.000 0.000 0.334 64 G HA3 0.752 4.712 3.960 0.000 0.000 0.334 64 G C -0.427 174.527 174.900 0.091 0.000 1.150 64 G CA -0.451 44.669 45.100 0.033 0.000 0.923 64 G HN 1.606 nan 8.290 nan 0.000 0.485 65 S N -0.812 114.980 115.700 0.153 0.000 2.656 65 S HA 0.937 5.407 4.470 0.000 0.000 0.273 65 S C -0.031 174.649 174.600 0.132 0.000 1.168 65 S CA 0.111 58.375 58.200 0.106 0.000 0.817 65 S CB 1.514 64.729 63.200 0.025 0.000 1.146 65 S HN 2.639 nan 8.310 nan 0.000 0.475 66 G N -0.108 108.672 108.800 -0.033 0.000 2.603 66 G HA2 0.447 4.407 3.960 0.000 0.000 0.686 66 G HA3 0.447 4.407 3.960 0.000 0.000 0.686 66 G C -0.467 174.143 174.900 -0.484 0.000 1.286 66 G CA 0.172 45.091 45.100 -0.303 0.000 0.871 66 G HN 2.538 nan 8.290 nan 0.000 0.568 67 S N -1.277 113.899 115.700 -0.874 0.000 2.611 67 S HA 0.914 5.384 4.470 0.000 0.000 0.270 67 S C 1.091 175.369 174.600 -0.537 0.000 1.131 67 S CA 0.708 58.553 58.200 -0.592 0.000 0.826 67 S CB 1.195 64.275 63.200 -0.200 0.000 1.095 67 S HN 3.215 nan 8.310 nan 0.000 0.461 68 G N 1.294 109.993 108.800 -0.167 0.000 3.487 68 G HA2 -0.323 3.638 3.960 0.000 0.000 0.295 68 G HA3 -0.323 3.638 3.960 0.000 0.000 0.295 68 G C 0.869 175.790 174.900 0.035 0.000 1.454 68 G CA 1.382 46.434 45.100 -0.081 0.000 1.039 68 G HN 1.917 nan 8.290 nan 0.000 0.624 69 T N 0.271 114.792 114.554 -0.055 0.000 2.954 69 T HA 0.340 4.690 4.350 0.000 0.000 0.252 69 T C 0.232 174.990 174.700 0.097 0.000 0.983 69 T CA 1.328 63.483 62.100 0.092 0.000 0.941 69 T CB -0.036 68.853 68.868 0.036 0.000 1.141 69 T HN 0.401 nan 8.240 nan 0.000 0.500 70 Q N 1.080 120.762 119.800 -0.196 0.000 2.322 70 Q HA 0.555 4.895 4.340 0.000 0.000 0.265 70 Q C -1.543 174.217 176.000 -0.402 0.000 0.985 70 Q CA -0.247 55.487 55.803 -0.116 0.000 0.849 70 Q CB 1.672 30.359 28.738 -0.085 0.000 1.274 70 Q HN 0.346 nan 8.270 nan 0.000 0.449 71 F N -0.042 119.978 119.950 0.116 0.000 2.620 71 F HA 0.630 5.157 4.527 -0.000 0.000 0.320 71 F C 0.142 176.136 175.800 0.322 0.000 1.069 71 F CA -0.714 57.408 58.000 0.205 0.000 0.953 71 F CB 2.141 41.271 39.000 0.216 0.000 1.322 71 F HN 0.453 nan 8.300 nan 0.000 0.479 72 S N 1.064 117.087 115.700 0.538 0.000 2.550 72 S HA 0.763 5.234 4.470 0.000 0.000 0.270 72 S C -2.087 172.503 174.600 -0.018 0.000 1.145 72 S CA -0.751 57.626 58.200 0.295 0.000 0.852 72 S CB 1.947 65.207 63.200 0.100 0.000 1.119 72 S HN 0.719 nan 8.310 nan 0.000 0.465 73 L N 1.690 122.592 121.223 -0.534 0.000 2.349 73 L HA 0.715 5.055 4.340 0.000 0.000 0.278 73 L C -0.584 176.000 176.870 -0.477 0.000 0.996 73 L CA -0.292 54.048 54.840 -0.832 0.000 0.825 73 L CB 1.422 42.462 42.059 -1.698 0.000 1.243 73 L HN 0.934 nan 8.230 nan 0.000 0.412 74 K N 5.719 125.929 120.400 -0.316 0.000 2.221 74 K HA 0.659 4.979 4.320 0.000 0.000 0.258 74 K C -1.444 174.979 176.600 -0.296 0.000 0.944 74 K CA -0.554 55.578 56.287 -0.258 0.000 0.823 74 K CB 1.138 33.535 32.500 -0.171 0.000 1.113 74 K HN 0.717 nan 8.250 nan 0.000 0.431 75 I N 3.995 124.352 120.570 -0.355 0.000 2.382 75 I HA 0.231 4.401 4.170 0.000 0.000 0.286 75 I C -0.526 175.374 176.117 -0.361 0.000 1.002 75 I CA -1.036 59.971 61.300 -0.489 0.000 1.135 75 I CB 1.587 39.207 38.000 -0.635 0.000 1.288 75 I HN 0.522 nan 8.210 nan 0.000 0.448 76 N N 4.487 122.994 118.700 -0.322 0.000 2.455 76 N HA 0.162 4.902 4.740 0.000 0.000 0.280 76 N C -0.141 175.241 175.510 -0.213 0.000 1.055 76 N CA -0.096 52.824 53.050 -0.217 0.000 0.961 76 N CB 1.622 40.013 38.487 -0.159 0.000 1.121 76 N HN 0.572 nan 8.380 nan 0.000 0.476 77 S N 0.733 116.339 115.700 -0.156 0.000 3.386 77 S HA -0.184 4.286 4.470 0.000 0.000 0.403 77 S C 0.494 175.005 174.600 -0.149 0.000 0.893 77 S CA 0.034 58.162 58.200 -0.121 0.000 1.336 77 S CB -1.356 61.791 63.200 -0.089 0.000 0.925 77 S HN 0.431 nan 8.310 nan 0.000 0.589 78 L N 1.510 122.629 121.223 -0.173 0.000 2.543 78 L HA 0.005 4.345 4.340 0.000 0.000 0.285 78 L C 1.143 177.954 176.870 -0.098 0.000 1.236 78 L CA 0.794 55.503 54.840 -0.218 0.000 0.871 78 L CB 0.173 42.067 42.059 -0.275 0.000 1.121 78 L HN 0.546 nan 8.230 nan 0.000 0.501 79 Q N 3.375 123.115 119.800 -0.100 0.000 2.297 79 Q HA 0.271 4.611 4.340 0.000 0.000 0.268 79 Q C -1.752 174.313 176.000 0.108 0.000 1.045 79 Q CA -1.855 53.960 55.803 0.020 0.000 0.861 79 Q CB 1.744 30.492 28.738 0.017 0.000 1.344 79 Q HN 0.294 nan 8.270 nan 0.000 0.452 80 P HA -0.259 nan 4.420 nan 0.000 0.217 80 P C 1.086 178.560 177.300 0.290 0.000 1.151 80 P CA 1.245 64.538 63.100 0.322 0.000 0.849 80 P CB 0.230 32.031 31.700 0.168 0.000 0.787 81 E N -0.532 119.764 120.200 0.159 0.000 2.333 81 E HA -0.170 4.180 4.350 0.000 0.000 0.198 81 E C 1.166 177.847 176.600 0.135 0.000 1.007 81 E CA 1.117 57.599 56.400 0.137 0.000 0.845 81 E CB -1.143 28.624 29.700 0.112 0.000 0.766 81 E HN 0.363 nan 8.360 nan 0.000 0.507 82 D N -0.856 119.573 120.400 0.048 0.000 2.347 82 D HA 0.056 4.696 4.640 0.000 0.000 0.213 82 D C 0.002 176.262 176.300 -0.066 0.000 0.985 82 D CA 0.125 54.131 54.000 0.011 0.000 0.879 82 D CB -0.242 40.444 40.800 -0.189 0.000 0.919 82 D HN 0.346 nan 8.370 nan 0.000 0.526 83 F N 0.822 120.881 119.950 0.180 0.000 2.443 83 F HA 0.473 5.000 4.527 -0.000 0.000 0.353 83 F C 1.544 177.434 175.800 0.151 0.000 1.101 83 F CA 0.398 58.504 58.000 0.176 0.000 1.226 83 F CB 1.218 40.282 39.000 0.108 0.000 1.140 83 F HN -0.046 nan 8.300 nan 0.000 0.557 84 G N 0.891 109.870 108.800 0.298 0.000 2.368 84 G HA2 0.271 4.231 3.960 0.000 0.000 0.269 84 G HA3 0.271 4.231 3.960 0.000 0.000 0.269 84 G C -1.577 173.373 174.900 0.083 0.000 1.291 84 G CA -0.965 44.216 45.100 0.135 0.000 0.903 84 G HN 0.548 nan 8.290 nan 0.000 0.483 85 S N -0.713 114.941 115.700 -0.076 0.000 2.565 85 S HA 0.779 5.249 4.470 0.000 0.000 0.290 85 S C -1.465 172.909 174.600 -0.376 0.000 1.150 85 S CA -0.197 57.920 58.200 -0.138 0.000 1.058 85 S CB 1.111 64.205 63.200 -0.176 0.000 1.032 85 S HN 0.432 nan 8.310 nan 0.000 0.510 86 Y N 0.931 121.144 120.300 -0.145 0.000 2.391 86 Y HA 0.521 5.071 4.550 -0.000 0.000 0.341 86 Y C -0.891 174.995 175.900 -0.023 0.000 0.965 86 Y CA -0.737 57.395 58.100 0.054 0.000 1.067 86 Y CB 1.219 39.772 38.460 0.155 0.000 1.199 86 Y HN 0.582 nan 8.280 nan 0.000 0.450 87 Y N 1.644 122.238 120.300 0.490 0.000 2.425 87 Y HA 0.564 5.114 4.550 0.000 0.000 0.344 87 Y C 0.040 176.201 175.900 0.434 0.000 0.969 87 Y CA -1.277 57.080 58.100 0.428 0.000 1.052 87 Y CB 1.492 40.147 38.460 0.324 0.000 1.215 87 Y HN 0.754 nan 8.280 nan 0.000 0.451 88 c N 1.610 120.372 118.600 0.270 0.000 2.358 88 c HA 0.832 5.402 4.570 0.000 0.000 0.354 88 c C -0.643 173.437 174.090 -0.015 0.000 1.183 88 c CA -0.601 55.549 56.329 -0.298 0.000 2.150 88 c CB 1.426 43.379 42.510 -0.928 0.000 2.361 88 c HN 0.896 nan 8.230 nan 0.000 0.535 89 Q N 1.557 121.240 119.800 -0.194 0.000 2.313 89 Q HA 0.255 4.595 4.340 0.000 0.000 0.260 89 Q C -1.161 174.665 176.000 -0.291 0.000 0.972 89 Q CA -0.156 55.462 55.803 -0.308 0.000 0.886 89 Q CB 1.451 29.913 28.738 -0.461 0.000 1.373 89 Q HN 1.108 nan 8.270 nan 0.000 0.416 90 H N 2.674 121.589 119.070 -0.260 0.000 2.629 90 H HA 0.222 4.778 4.556 0.000 0.000 0.357 90 H C -0.782 174.503 175.328 -0.073 0.000 1.121 90 H CA 0.316 56.240 56.048 -0.208 0.000 1.406 90 H CB 0.776 30.441 29.762 -0.161 0.000 1.456 90 H HN 0.877 nan 8.280 nan 0.000 0.579 91 H N 1.388 120.476 119.070 0.030 0.000 2.676 91 H HA 0.136 4.692 4.556 0.000 0.000 0.238 91 H C 0.199 175.601 175.328 0.124 0.000 1.276 91 H CA -0.836 55.209 56.048 -0.003 0.000 0.983 91 H CB -0.748 29.014 29.762 -0.000 0.000 2.000 91 H HN 0.714 nan 8.280 nan 0.000 0.584 92 Y N 1.455 121.805 120.300 0.083 0.000 2.138 92 Y HA 0.306 4.856 4.550 0.000 0.000 0.286 92 Y C 0.795 176.571 175.900 -0.206 0.000 1.115 92 Y CA 0.479 58.436 58.100 -0.239 0.000 1.105 92 Y CB 0.323 38.710 38.460 -0.122 0.000 1.004 92 Y HN 0.521 nan 8.280 nan 0.000 0.494 93 G N -0.732 108.030 108.800 -0.063 0.000 2.649 93 G HA2 0.345 4.305 3.960 0.000 0.000 0.290 93 G HA3 0.345 4.305 3.960 0.000 0.000 0.290 93 G C -1.429 173.462 174.900 -0.014 0.000 1.426 93 G CA -0.397 44.588 45.100 -0.192 0.000 0.794 93 G HN 0.186 nan 8.290 nan 0.000 0.483 94 T N 0.354 114.872 114.554 -0.061 0.000 2.897 94 T HA 0.644 4.994 4.350 0.000 0.000 0.294 94 T C -1.800 172.893 174.700 -0.012 0.000 1.004 94 T CA -0.922 61.164 62.100 -0.024 0.000 1.106 94 T CB 1.335 70.177 68.868 -0.043 0.000 0.949 94 T HN 0.490 nan 8.240 nan 0.000 0.520 95 P HA 0.350 nan 4.420 nan 0.000 0.280 95 P C -0.618 176.711 177.300 0.049 0.000 1.244 95 P CA -0.682 62.431 63.100 0.022 0.000 0.784 95 P CB 0.768 32.483 31.700 0.024 0.000 0.913 96 L N 2.826 123.994 121.223 -0.093 0.000 2.367 96 L HA 0.334 4.674 4.340 0.000 0.000 0.275 96 L C 1.117 177.789 176.870 -0.330 0.000 1.129 96 L CA -0.026 54.584 54.840 -0.383 0.000 0.839 96 L CB 0.542 42.376 42.059 -0.375 0.000 1.133 96 L HN 0.552 nan 8.230 nan 0.000 0.453 97 T N -0.869 113.410 114.554 -0.459 0.000 2.907 97 T HA 0.692 5.042 4.350 0.000 0.000 0.292 97 T C -0.649 173.875 174.700 -0.293 0.000 1.043 97 T CA -0.706 61.300 62.100 -0.157 0.000 1.003 97 T CB 1.601 70.525 68.868 0.093 0.000 1.084 97 T HN 0.141 nan 8.240 nan 0.000 0.483 98 F N 0.134 120.062 119.950 -0.036 0.000 2.507 98 F HA 0.697 5.224 4.527 0.000 0.000 0.327 98 F C 1.243 177.076 175.800 0.055 0.000 1.068 98 F CA -0.691 57.304 58.000 -0.009 0.000 0.965 98 F CB 1.710 40.673 39.000 -0.063 0.000 1.192 98 F HN 1.000 nan 8.300 nan 0.000 0.476 99 G N 0.020 109.002 108.800 0.303 0.000 2.634 99 G HA2 0.399 4.359 3.960 0.000 0.000 0.255 99 G HA3 0.399 4.359 3.960 0.000 0.000 0.255 99 G C 0.507 175.601 174.900 0.323 0.000 1.205 99 G CA -0.161 45.083 45.100 0.239 0.000 0.884 99 G HN 0.891 nan 8.290 nan 0.000 0.549 100 A N -0.697 122.268 122.820 0.241 0.000 2.235 100 A HA 0.531 4.851 4.320 0.000 0.000 0.208 100 A C 1.467 179.204 177.584 0.255 0.000 1.172 100 A CA 1.301 53.481 52.037 0.239 0.000 0.786 100 A CB -0.999 18.088 19.000 0.145 0.000 0.804 100 A HN 2.554 nan 8.150 nan 0.000 0.479 101 G N -2.229 106.690 108.800 0.199 0.000 2.690 101 G HA2 0.071 4.031 3.960 0.000 0.000 0.686 101 G HA3 0.071 4.031 3.960 0.000 0.000 0.686 101 G C -0.468 174.401 174.900 -0.051 0.000 1.277 101 G CA -0.335 44.662 45.100 -0.172 0.000 0.799 101 G HN 0.648 nan 8.290 nan 0.000 0.613 102 T N 1.255 115.782 114.554 -0.045 0.000 2.841 102 T HA 0.558 4.908 4.350 0.000 0.000 0.285 102 T C 0.010 174.752 174.700 0.070 0.000 0.991 102 T CA -0.521 61.617 62.100 0.063 0.000 0.966 102 T CB 1.606 70.557 68.868 0.139 0.000 0.962 102 T HN 0.735 nan 8.240 nan 0.000 0.438 103 K N 3.406 123.848 120.400 0.071 0.000 2.253 103 K HA 0.509 4.829 4.320 0.000 0.000 0.277 103 K C -1.065 175.639 176.600 0.174 0.000 1.053 103 K CA -0.829 55.523 56.287 0.109 0.000 0.892 103 K CB 0.262 32.809 32.500 0.079 0.000 1.102 103 K HN 0.365 nan 8.250 nan 0.000 0.469 104 L N 4.923 126.301 121.223 0.259 0.000 2.262 104 L HA 0.425 4.765 4.340 0.000 0.000 0.288 104 L C -0.959 176.188 176.870 0.461 0.000 1.035 104 L CA -0.041 54.978 54.840 0.299 0.000 0.820 104 L CB 0.644 42.850 42.059 0.246 0.000 1.204 104 L HN 0.796 nan 8.230 nan 0.000 0.424 105 E N 3.909 124.363 120.200 0.422 0.000 2.263 105 E HA 0.549 4.899 4.350 0.000 0.000 0.264 105 E C -1.159 175.526 176.600 0.141 0.000 0.923 105 E CA -1.022 55.590 56.400 0.353 0.000 0.802 105 E CB 1.532 31.424 29.700 0.320 0.000 1.228 105 E HN 0.455 nan 8.360 nan 0.000 0.417 106 L N 1.189 122.188 121.223 -0.373 0.000 2.319 106 L HA 0.282 4.622 4.340 0.000 0.000 0.280 106 L C -0.123 176.604 176.870 -0.238 0.000 1.099 106 L CA -0.047 54.364 54.840 -0.716 0.000 0.828 106 L CB 0.801 42.235 42.059 -1.042 0.000 1.150 106 L HN 0.544 nan 8.230 nan 0.000 0.442 107 K N 6.164 126.478 120.400 -0.144 0.000 2.270 107 K HA 0.601 4.921 4.320 0.000 0.000 0.276 107 K C -0.143 176.244 176.600 -0.355 0.000 1.023 107 K CA 0.133 56.353 56.287 -0.111 0.000 0.955 107 K CB 0.546 33.058 32.500 0.021 0.000 0.975 107 K HN 0.996 nan 8.250 nan 0.000 0.471 108 R N 1.215 121.306 120.500 -0.681 0.000 2.810 108 R HA 0.768 5.108 4.340 0.000 0.000 0.266 108 R C -0.681 175.368 176.300 -0.419 0.000 1.061 108 R CA -0.647 55.128 56.100 -0.542 0.000 0.943 108 R CB 0.864 30.806 30.300 -0.596 0.000 1.237 108 R HN 0.658 nan 8.270 nan 0.000 0.459 109 A N 1.016 123.713 122.820 -0.206 0.000 2.445 109 A HA 0.206 4.526 4.320 0.000 0.000 0.242 109 A C -0.545 177.084 177.584 0.075 0.000 1.075 109 A CA -0.196 51.817 52.037 -0.041 0.000 0.777 109 A CB -0.148 18.842 19.000 -0.016 0.000 1.013 109 A HN 0.643 nan 8.150 nan 0.000 0.493 110 D N 0.274 120.795 120.400 0.201 0.000 2.419 110 D HA 0.439 5.079 4.640 0.000 0.000 0.236 110 D C 0.126 176.590 176.300 0.272 0.000 1.165 110 D CA 1.520 55.723 54.000 0.337 0.000 0.882 110 D CB 0.871 41.817 40.800 0.242 0.000 1.201 110 D HN 0.788 nan 8.370 nan 0.000 0.443 111 A N 0.609 123.646 122.820 0.361 0.000 2.488 111 A HA 0.648 4.968 4.320 0.000 0.000 0.295 111 A C -0.572 177.165 177.584 0.256 0.000 1.045 111 A CA -0.654 51.537 52.037 0.256 0.000 0.703 111 A CB 1.381 20.506 19.000 0.208 0.000 1.271 111 A HN 0.542 nan 8.150 nan 0.000 0.400 112 A N 3.829 126.747 122.820 0.162 0.000 2.371 112 A HA 0.728 5.048 4.320 0.000 0.000 0.257 112 A C -2.183 175.418 177.584 0.029 0.000 1.089 112 A CA -1.260 50.817 52.037 0.067 0.000 0.794 112 A CB -0.283 18.763 19.000 0.076 0.000 1.029 112 A HN 0.603 nan 8.150 nan 0.000 0.488 113 P HA 0.159 nan 4.420 nan 0.000 0.275 113 P C -0.448 176.883 177.300 0.051 0.000 1.228 113 P CA 0.046 63.179 63.100 0.055 0.000 0.786 113 P CB 0.614 32.240 31.700 -0.122 0.000 0.927 114 T N 2.150 116.764 114.554 0.099 0.000 2.729 114 T HA 0.260 4.610 4.350 0.000 0.000 0.296 114 T C 0.175 174.930 174.700 0.092 0.000 0.928 114 T CA -0.193 61.954 62.100 0.078 0.000 1.045 114 T CB 0.048 68.966 68.868 0.083 0.000 0.902 114 T HN 0.095 nan 8.240 nan 0.000 0.500 115 V N 3.917 123.863 119.914 0.052 0.000 2.394 115 V HA 0.526 4.646 4.120 0.000 0.000 0.282 115 V C 0.113 176.235 176.094 0.046 0.000 1.031 115 V CA -0.649 61.678 62.300 0.046 0.000 0.881 115 V CB 1.653 33.462 31.823 -0.023 0.000 0.982 115 V HN 0.895 nan 8.190 nan 0.000 0.451 116 S N 5.294 121.052 115.700 0.097 0.000 2.594 116 S HA 0.659 5.129 4.470 0.000 0.000 0.296 116 S C -0.607 173.939 174.600 -0.090 0.000 1.124 116 S CA -0.382 57.820 58.200 0.002 0.000 1.011 116 S CB 1.751 65.068 63.200 0.195 0.000 1.016 116 S HN 0.683 nan 8.310 nan 0.000 0.485 117 I N 3.046 123.447 120.570 -0.281 0.000 2.493 117 I HA 0.646 4.816 4.170 0.000 0.000 0.298 117 I C -1.834 173.995 176.117 -0.479 0.000 0.998 117 I CA -1.081 60.133 61.300 -0.142 0.000 1.137 117 I CB 0.923 38.980 38.000 0.096 0.000 1.310 117 I HN 0.543 nan 8.210 nan 0.000 0.445 118 F N 6.897 126.869 119.950 0.036 0.000 2.536 118 F HA 0.528 5.055 4.527 -0.000 0.000 0.322 118 F C -2.327 173.341 175.800 -0.220 0.000 1.144 118 F CA -2.100 55.835 58.000 -0.108 0.000 0.924 118 F CB 1.425 40.363 39.000 -0.104 0.000 1.181 118 F HN 0.252 nan 8.300 nan 0.000 0.438 119 P HA 0.210 nan 4.420 nan 0.000 0.272 119 P C -2.557 174.572 177.300 -0.286 0.000 1.240 119 P CA -1.142 61.581 63.100 -0.630 0.000 0.791 119 P CB 0.169 31.291 31.700 -0.962 0.000 0.978 120 P HA 0.011 nan 4.420 nan 0.000 0.267 120 P C -0.166 177.003 177.300 -0.217 0.000 1.200 120 P CA 0.230 63.126 63.100 -0.340 0.000 0.772 120 P CB 0.119 31.468 31.700 -0.585 0.000 0.855 121 S N 0.744 116.351 115.700 -0.154 0.000 2.585 121 S HA 0.074 4.544 4.470 0.000 0.000 0.273 121 S C 1.505 176.052 174.600 -0.089 0.000 1.339 121 S CA 0.174 58.313 58.200 -0.101 0.000 1.028 121 S CB 0.395 63.546 63.200 -0.082 0.000 0.906 121 S HN 0.509 nan 8.310 nan 0.000 0.528 122 S N 1.404 117.070 115.700 -0.056 0.000 2.383 122 S HA -0.217 4.253 4.470 0.000 0.000 0.229 122 S C 1.376 175.953 174.600 -0.039 0.000 1.030 122 S CA 1.371 59.549 58.200 -0.036 0.000 1.002 122 S CB -0.873 62.315 63.200 -0.020 0.000 0.829 122 S HN 0.813 nan 8.310 nan 0.000 0.467 123 E N 1.356 121.531 120.200 -0.043 0.000 2.085 123 E HA -0.167 4.183 4.350 0.000 0.000 0.194 123 E C 2.268 178.839 176.600 -0.048 0.000 0.994 123 E CA 1.483 57.859 56.400 -0.040 0.000 0.801 123 E CB -0.306 29.370 29.700 -0.039 0.000 0.743 123 E HN 0.794 nan 8.360 nan 0.000 0.453 124 Q N 0.148 119.907 119.800 -0.068 0.000 2.137 124 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 124 Q C 2.047 178.002 176.000 -0.074 0.000 0.960 124 Q CA 0.669 56.425 55.803 -0.078 0.000 0.847 124 Q CB 0.054 28.728 28.738 -0.108 0.000 0.915 124 Q HN 0.306 nan 8.270 nan 0.000 0.448 125 L N 0.644 121.821 121.223 -0.077 0.000 2.083 125 L HA -0.153 4.187 4.340 0.000 0.000 0.209 125 L C 2.633 179.489 176.870 -0.023 0.000 1.083 125 L CA 1.672 56.481 54.840 -0.052 0.000 0.752 125 L CB -0.750 41.289 42.059 -0.034 0.000 0.899 125 L HN 0.420 nan 8.230 nan 0.000 0.433 126 T N -4.864 109.677 114.554 -0.022 0.000 3.025 126 T HA -0.083 4.267 4.350 0.000 0.000 0.270 126 T C 1.577 176.268 174.700 -0.015 0.000 1.126 126 T CA 1.270 63.362 62.100 -0.013 0.000 1.105 126 T CB -0.129 68.731 68.868 -0.013 0.000 0.884 126 T HN 0.177 nan 8.240 nan 0.000 0.522 127 S N -0.080 115.607 115.700 -0.023 0.000 2.540 127 S HA 0.503 4.973 4.470 0.000 0.000 0.218 127 S C 1.688 176.276 174.600 -0.020 0.000 0.977 127 S CA 0.068 58.254 58.200 -0.022 0.000 0.918 127 S CB 0.277 63.459 63.200 -0.030 0.000 0.806 127 S HN 0.932 nan 8.310 nan 0.000 0.496 128 G N 1.045 109.834 108.800 -0.018 0.000 2.175 128 G HA2 -0.140 3.820 3.960 0.000 0.000 0.244 128 G HA3 -0.140 3.820 3.960 0.000 0.000 0.244 128 G C 0.233 175.121 174.900 -0.020 0.000 0.982 128 G CA -0.276 44.818 45.100 -0.010 0.000 0.641 128 G HN 0.819 nan 8.290 nan 0.000 0.527 129 G N -0.889 107.885 108.800 -0.043 0.000 2.537 129 G HA2 0.881 4.841 3.960 0.000 0.000 0.323 129 G HA3 0.881 4.841 3.960 0.000 0.000 0.323 129 G C -0.380 174.450 174.900 -0.117 0.000 1.207 129 G CA -0.115 44.946 45.100 -0.065 0.000 0.976 129 G HN 1.688 nan 8.290 nan 0.000 0.487 130 A N 0.433 123.159 122.820 -0.157 0.000 2.611 130 A HA 0.665 4.985 4.320 0.000 0.000 0.282 130 A C -0.406 176.998 177.584 -0.300 0.000 1.114 130 A CA -0.432 51.418 52.037 -0.311 0.000 0.800 130 A CB 0.979 19.727 19.000 -0.419 0.000 1.325 130 A HN 0.714 nan 8.150 nan 0.000 0.411 131 S N 0.972 116.502 115.700 -0.284 0.000 2.437 131 S HA 0.593 5.063 4.470 0.000 0.000 0.305 131 S C -0.111 174.331 174.600 -0.262 0.000 1.109 131 S CA -0.508 57.544 58.200 -0.248 0.000 1.099 131 S CB 1.498 64.589 63.200 -0.182 0.000 1.004 131 S HN 0.653 nan 8.310 nan 0.000 0.475 132 V N 4.019 123.767 119.914 -0.276 0.000 2.394 132 V HA 0.476 4.596 4.120 0.000 0.000 0.282 132 V C -0.178 175.883 176.094 -0.054 0.000 1.031 132 V CA -0.621 61.594 62.300 -0.141 0.000 0.881 132 V CB 1.330 33.060 31.823 -0.156 0.000 0.982 132 V HN 0.653 nan 8.190 nan 0.000 0.451 133 V N 3.887 123.863 119.914 0.102 0.000 2.581 133 V HA 0.507 4.627 4.120 0.000 0.000 0.303 133 V C -0.275 175.927 176.094 0.182 0.000 1.041 133 V CA -0.478 61.856 62.300 0.058 0.000 0.907 133 V CB 1.905 33.601 31.823 -0.212 0.000 0.994 133 V HN 1.011 nan 8.190 nan 0.000 0.442 134 c N 5.796 124.455 118.600 0.098 0.000 2.431 134 c HA 0.758 5.328 4.570 0.000 0.000 0.321 134 c C -0.989 173.045 174.090 -0.093 0.000 1.202 134 c CA -0.643 55.707 56.329 0.036 0.000 1.398 134 c CB 0.164 42.666 42.510 -0.013 0.000 2.047 134 c HN 0.677 nan 8.230 nan 0.000 0.465 135 F N 5.488 125.561 119.950 0.206 0.000 2.443 135 F HA 0.706 5.233 4.527 0.000 0.000 0.335 135 F C -0.069 175.795 175.800 0.106 0.000 1.104 135 F CA -0.928 57.165 58.000 0.154 0.000 1.013 135 F CB 1.479 40.596 39.000 0.194 0.000 1.136 135 F HN 0.297 nan 8.300 nan 0.000 0.470 136 L N 4.048 125.458 121.223 0.311 0.000 2.401 136 L HA 0.389 4.729 4.340 0.000 0.000 0.263 136 L C -0.630 176.469 176.870 0.382 0.000 1.004 136 L CA -0.115 54.855 54.840 0.218 0.000 0.881 136 L CB 0.834 42.927 42.059 0.057 0.000 1.219 136 L HN 0.538 nan 8.230 nan 0.000 0.441 137 N N 1.847 120.726 118.700 0.299 0.000 2.417 137 N HA 0.397 5.137 4.740 0.000 0.000 0.300 137 N C -0.534 175.098 175.510 0.204 0.000 1.102 137 N CA -0.983 52.206 53.050 0.232 0.000 0.886 137 N CB 0.896 39.449 38.487 0.109 0.000 1.203 137 N HN 0.478 nan 8.380 nan 0.000 0.496 138 N N 0.491 119.233 118.700 0.070 0.000 2.696 138 N HA -0.206 4.534 4.740 0.000 0.000 0.256 138 N C -1.467 174.097 175.510 0.089 0.000 1.031 138 N CA 0.683 53.737 53.050 0.006 0.000 0.730 138 N CB -1.337 37.161 38.487 0.019 0.000 0.894 138 N HN 0.391 nan 8.380 nan 0.000 0.544 139 F N -1.869 118.137 119.950 0.092 0.000 2.557 139 F HA 0.860 5.387 4.527 0.000 0.000 0.336 139 F C -0.184 175.783 175.800 0.279 0.000 1.058 139 F CA -1.453 56.579 58.000 0.053 0.000 0.988 139 F CB 1.294 40.148 39.000 -0.244 0.000 1.275 139 F HN 0.032 nan 8.300 nan 0.000 0.488 140 Y N 1.410 121.985 120.300 0.459 0.000 2.465 140 Y HA 0.417 4.967 4.550 0.000 0.000 0.323 140 Y C -2.992 173.206 175.900 0.498 0.000 1.191 140 Y CA -2.112 56.252 58.100 0.439 0.000 1.082 140 Y CB 2.169 40.771 38.460 0.236 0.000 1.334 140 Y HN 0.543 nan 8.280 nan 0.000 0.449 141 P HA 0.075 nan 4.420 nan 0.000 0.274 141 P C -0.291 176.921 177.300 -0.146 0.000 1.260 141 P CA -0.033 62.538 63.100 -0.882 0.000 0.793 141 P CB 0.960 32.291 31.700 -0.615 0.000 1.048 142 K N -0.412 119.730 120.400 -0.430 0.000 2.283 142 K HA -0.088 4.232 4.320 0.000 0.000 0.202 142 K C -0.379 176.238 176.600 0.030 0.000 1.048 142 K CA 0.942 56.975 56.287 -0.422 0.000 0.948 142 K CB -0.840 30.905 32.500 -1.258 0.000 0.742 142 K HN 0.308 nan 8.250 nan 0.000 0.458 143 D N 1.626 122.000 120.400 -0.043 0.000 2.401 143 D HA 0.270 4.910 4.640 0.000 0.000 0.254 143 D C -0.516 175.826 176.300 0.069 0.000 1.192 143 D CA 0.334 54.321 54.000 -0.022 0.000 0.885 143 D CB 0.873 41.617 40.800 -0.093 0.000 1.147 143 D HN 0.245 nan 8.370 nan 0.000 0.478 144 I N 1.616 122.224 120.570 0.063 0.000 2.842 144 I HA 0.330 4.500 4.170 0.000 0.000 0.297 144 I C -1.816 174.327 176.117 0.044 0.000 1.380 144 I CA -0.821 60.486 61.300 0.013 0.000 1.018 144 I CB 2.076 39.931 38.000 -0.241 0.000 1.311 144 I HN 0.240 nan 8.210 nan 0.000 0.439 145 N N 4.413 123.115 118.700 0.003 0.000 2.296 145 N HA 0.685 5.426 4.740 0.000 0.000 0.294 145 N C -1.920 173.578 175.510 -0.021 0.000 1.033 145 N CA -0.328 52.737 53.050 0.026 0.000 0.839 145 N CB 2.374 40.868 38.487 0.013 0.000 1.395 145 N HN 0.272 nan 8.380 nan 0.000 0.479 146 V N 3.148 123.058 119.914 -0.005 0.000 2.540 146 V HA 0.505 4.625 4.120 0.000 0.000 0.302 146 V C -0.395 175.651 176.094 -0.081 0.000 1.035 146 V CA -0.676 61.567 62.300 -0.096 0.000 0.873 146 V CB 1.662 33.408 31.823 -0.128 0.000 0.992 146 V HN 0.579 nan 8.190 nan 0.000 0.428 147 K N 3.369 123.676 120.400 -0.154 0.000 2.324 147 K HA 0.460 4.780 4.320 0.000 0.000 0.253 147 K C -1.634 174.859 176.600 -0.179 0.000 0.932 147 K CA -0.535 55.704 56.287 -0.079 0.000 0.799 147 K CB 2.400 34.874 32.500 -0.042 0.000 1.154 147 K HN 0.571 nan 8.250 nan 0.000 0.425 148 W N 2.589 123.884 121.300 -0.008 0.000 2.433 148 W HA 0.341 5.001 4.660 0.000 0.000 0.315 148 W C 0.087 176.583 176.519 -0.037 0.000 1.087 148 W CA -0.463 56.877 57.345 -0.009 0.000 1.205 148 W CB 1.205 30.673 29.460 0.012 0.000 1.288 148 W HN 0.104 nan 8.180 nan 0.000 0.504 149 K N 4.639 125.139 120.400 0.167 0.000 2.397 149 K HA 0.553 4.873 4.320 0.000 0.000 0.253 149 K C -1.057 175.520 176.600 -0.039 0.000 0.932 149 K CA -0.916 55.391 56.287 0.032 0.000 0.795 149 K CB 2.249 34.730 32.500 -0.032 0.000 1.159 149 K HN 0.387 nan 8.250 nan 0.000 0.424 150 I N 2.659 123.134 120.570 -0.158 0.000 2.389 150 I HA 0.083 4.253 4.170 0.000 0.000 0.288 150 I C -0.381 175.531 176.117 -0.342 0.000 0.999 150 I CA -0.410 60.650 61.300 -0.400 0.000 1.129 150 I CB 1.418 39.094 38.000 -0.540 0.000 1.288 150 I HN 0.631 nan 8.210 nan 0.000 0.444 151 D N 5.530 125.733 120.400 -0.329 0.000 2.708 151 D HA -0.199 4.441 4.640 0.000 0.000 0.236 151 D C 1.130 177.351 176.300 -0.133 0.000 1.146 151 D CA 1.679 55.561 54.000 -0.198 0.000 0.662 151 D CB -0.824 39.889 40.800 -0.144 0.000 1.059 151 D HN 1.151 nan 8.370 nan 0.000 0.428 152 G N -1.564 107.162 108.800 -0.124 0.000 2.179 152 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 152 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 152 G C 0.321 175.177 174.900 -0.072 0.000 0.977 152 G CA 0.501 45.550 45.100 -0.084 0.000 0.641 152 G HN 0.586 nan 8.290 nan 0.000 0.533 153 S N 0.045 115.691 115.700 -0.089 0.000 2.473 153 S HA 0.519 4.989 4.470 0.000 0.000 0.307 153 S C -0.102 174.466 174.600 -0.054 0.000 1.094 153 S CA -0.544 57.615 58.200 -0.068 0.000 1.070 153 S CB 2.169 65.323 63.200 -0.076 0.000 1.019 153 S HN 0.500 nan 8.310 nan 0.000 0.480 154 E N 1.788 121.974 120.200 -0.023 0.000 2.415 154 E HA 0.098 4.448 4.350 0.000 0.000 0.263 154 E C -0.125 176.486 176.600 0.017 0.000 0.995 154 E CA -0.137 56.269 56.400 0.010 0.000 0.915 154 E CB 0.467 30.175 29.700 0.014 0.000 0.951 154 E HN 0.327 nan 8.360 nan 0.000 0.449 155 R N 3.399 123.935 120.500 0.060 0.000 2.437 155 R HA 0.176 4.516 4.340 0.000 0.000 0.310 155 R C -0.155 176.196 176.300 0.085 0.000 0.955 155 R CA -0.046 56.081 56.100 0.046 0.000 0.851 155 R CB 1.126 31.441 30.300 0.025 0.000 1.161 155 R HN 0.692 nan 8.270 nan 0.000 0.446 156 Q N 1.932 121.763 119.800 0.052 0.000 2.548 156 Q HA 0.225 4.565 4.340 0.000 0.000 0.230 156 Q C 0.249 176.273 176.000 0.039 0.000 0.899 156 Q CA 0.648 56.490 55.803 0.065 0.000 0.936 156 Q CB 0.223 28.996 28.738 0.058 0.000 1.114 156 Q HN 0.784 nan 8.270 nan 0.000 0.606 157 N N 0.343 119.055 118.700 0.019 0.000 2.492 157 N HA 0.354 5.094 4.740 0.000 0.000 0.260 157 N C 0.880 176.378 175.510 -0.020 0.000 1.215 157 N CA 0.568 53.622 53.050 0.007 0.000 0.923 157 N CB -0.050 38.442 38.487 0.007 0.000 1.092 157 N HN 0.440 nan 8.380 nan 0.000 0.448 158 G N -0.946 107.838 108.800 -0.027 0.000 2.157 158 G HA2 -0.120 3.840 3.960 0.000 0.000 0.239 158 G HA3 -0.120 3.840 3.960 0.000 0.000 0.239 158 G C 0.030 174.867 174.900 -0.106 0.000 0.982 158 G CA 0.366 45.428 45.100 -0.062 0.000 0.650 158 G HN 1.350 nan 8.290 nan 0.000 0.527 159 V N 1.837 121.711 119.914 -0.068 0.000 2.407 159 V HA 0.652 4.772 4.120 0.000 0.000 0.278 159 V C 0.574 176.661 176.094 -0.011 0.000 1.037 159 V CA -0.470 61.791 62.300 -0.065 0.000 0.900 159 V CB 1.621 33.472 31.823 0.048 0.000 0.983 159 V HN 0.291 nan 8.190 nan 0.000 0.459 160 L N 5.408 126.613 121.223 -0.031 0.000 2.349 160 L HA 0.560 4.900 4.340 0.000 0.000 0.278 160 L C -0.345 176.485 176.870 -0.067 0.000 0.996 160 L CA -0.347 54.476 54.840 -0.028 0.000 0.825 160 L CB 1.730 43.766 42.059 -0.038 0.000 1.243 160 L HN 0.654 nan 8.230 nan 0.000 0.412 161 N N 1.347 119.962 118.700 -0.142 0.000 2.314 161 N HA 0.555 5.295 4.740 0.000 0.000 0.304 161 N C -1.149 173.983 175.510 -0.629 0.000 1.073 161 N CA -0.395 52.381 53.050 -0.457 0.000 0.822 161 N CB 2.341 40.422 38.487 -0.675 0.000 1.280 161 N HN 0.386 nan 8.380 nan 0.000 0.489 162 S N 1.229 116.512 115.700 -0.694 0.000 2.541 162 S HA 0.552 5.022 4.470 0.000 0.000 0.280 162 S C -1.832 172.556 174.600 -0.352 0.000 1.112 162 S CA -0.655 57.341 58.200 -0.339 0.000 0.925 162 S CB 0.832 63.993 63.200 -0.064 0.000 1.067 162 S HN 0.480 nan 8.310 nan 0.000 0.479 163 W N 2.730 124.113 121.300 0.138 0.000 2.819 163 W HA 0.380 5.040 4.660 -0.000 0.000 0.337 163 W C 0.195 176.795 176.519 0.135 0.000 1.077 163 W CA -0.819 56.621 57.345 0.159 0.000 1.226 163 W CB 1.632 31.184 29.460 0.154 0.000 1.419 163 W HN 0.760 nan 8.180 nan 0.000 0.502 164 T N -1.361 113.395 114.554 0.336 0.000 2.902 164 T HA 0.210 4.560 4.350 0.000 0.000 0.280 164 T C -0.219 174.637 174.700 0.259 0.000 0.992 164 T CA -0.460 61.769 62.100 0.216 0.000 1.015 164 T CB 2.365 71.300 68.868 0.112 0.000 1.044 164 T HN 0.232 nan 8.240 nan 0.000 0.520 165 D N -0.343 120.159 120.400 0.171 0.000 2.451 165 D HA 0.134 4.774 4.640 0.000 0.000 0.259 165 D C 0.043 176.332 176.300 -0.017 0.000 1.201 165 D CA -0.568 53.544 54.000 0.186 0.000 1.028 165 D CB 1.146 42.024 40.800 0.130 0.000 1.095 165 D HN 0.707 nan 8.370 nan 0.000 0.539 166 Q N 0.934 120.620 119.800 -0.189 0.000 2.283 166 Q HA -0.050 4.290 4.340 0.000 0.000 0.301 166 Q C -0.769 175.034 176.000 -0.328 0.000 1.063 166 Q CA 0.222 55.645 55.803 -0.635 0.000 0.952 166 Q CB 0.384 28.825 28.738 -0.496 0.000 1.166 166 Q HN 0.290 nan 8.270 nan 0.000 0.381 167 D N 1.024 121.216 120.400 -0.347 0.000 2.414 167 D HA -0.022 4.618 4.640 0.000 0.000 0.242 167 D C 0.733 176.938 176.300 -0.159 0.000 1.129 167 D CA 0.518 54.400 54.000 -0.196 0.000 0.885 167 D CB 0.921 41.616 40.800 -0.175 0.000 1.198 167 D HN 0.567 nan 8.370 nan 0.000 0.437 168 S N 1.595 117.234 115.700 -0.102 0.000 2.496 168 S HA -0.021 4.449 4.470 0.000 0.000 0.224 168 S C 1.833 176.388 174.600 -0.075 0.000 0.996 168 S CA 0.718 58.873 58.200 -0.076 0.000 0.927 168 S CB -0.130 63.045 63.200 -0.042 0.000 0.774 168 S HN 0.481 nan 8.310 nan 0.000 0.524 169 K N 1.866 122.218 120.400 -0.079 0.000 2.168 169 K HA 0.132 4.452 4.320 0.000 0.000 0.201 169 K C 1.403 177.953 176.600 -0.083 0.000 1.049 169 K CA 1.128 57.373 56.287 -0.068 0.000 0.974 169 K CB -0.745 31.721 32.500 -0.056 0.000 0.792 169 K HN 0.730 nan 8.250 nan 0.000 0.463 170 D N -2.602 117.736 120.400 -0.103 0.000 2.527 170 D HA 0.152 4.792 4.640 0.000 0.000 0.224 170 D C 0.058 176.265 176.300 -0.156 0.000 1.217 170 D CA 0.661 54.594 54.000 -0.112 0.000 0.819 170 D CB 0.220 40.969 40.800 -0.085 0.000 1.061 170 D HN 0.089 nan 8.370 nan 0.000 0.515 171 S N -0.796 114.788 115.700 -0.193 0.000 3.380 171 S HA -0.195 4.275 4.470 0.000 0.000 0.300 171 S C 0.691 175.138 174.600 -0.255 0.000 1.255 171 S CA 1.223 59.269 58.200 -0.256 0.000 0.963 171 S CB -2.600 60.429 63.200 -0.286 0.000 1.106 171 S HN 0.863 nan 8.310 nan 0.000 0.629 172 T N -1.394 113.026 114.554 -0.223 0.000 2.849 172 T HA 0.740 5.090 4.350 0.000 0.000 0.276 172 T C -0.232 174.212 174.700 -0.427 0.000 0.971 172 T CA -0.552 61.452 62.100 -0.159 0.000 0.949 172 T CB 0.919 69.736 68.868 -0.085 0.000 1.093 172 T HN 0.184 nan 8.240 nan 0.000 0.545 173 Y N -1.020 119.056 120.300 -0.372 0.000 2.598 173 Y HA 0.674 5.224 4.550 0.000 0.000 0.340 173 Y C 0.434 175.843 175.900 -0.818 0.000 1.038 173 Y CA -0.797 56.979 58.100 -0.541 0.000 1.100 173 Y CB 2.727 40.810 38.460 -0.628 0.000 1.281 173 Y HN 0.805 nan 8.280 nan 0.000 0.488 174 S N 1.997 117.574 115.700 -0.205 0.000 2.618 174 S HA 0.732 5.202 4.470 0.000 0.000 0.277 174 S C -1.469 173.318 174.600 0.312 0.000 1.138 174 S CA -0.904 57.324 58.200 0.046 0.000 0.844 174 S CB 2.176 65.407 63.200 0.052 0.000 1.127 174 S HN 0.640 nan 8.310 nan 0.000 0.474 175 M N 1.642 121.483 119.600 0.402 0.000 2.470 175 M HA 0.617 5.097 4.480 0.000 0.000 0.285 175 M C -1.804 174.597 176.300 0.169 0.000 1.213 175 M CA -0.300 55.132 55.300 0.219 0.000 0.901 175 M CB 2.117 34.856 32.600 0.231 0.000 1.718 175 M HN 0.628 nan 8.290 nan 0.000 0.469 176 S N 1.716 117.433 115.700 0.028 0.000 2.521 176 S HA 0.728 5.198 4.470 0.000 0.000 0.295 176 S C -1.517 173.041 174.600 -0.071 0.000 1.098 176 S CA -0.424 57.835 58.200 0.098 0.000 0.999 176 S CB 1.837 65.158 63.200 0.203 0.000 1.034 176 S HN 0.720 nan 8.310 nan 0.000 0.483 177 S N 2.929 118.631 115.700 0.003 0.000 2.561 177 S HA 0.710 5.180 4.470 0.000 0.000 0.303 177 S C -1.165 173.573 174.600 0.231 0.000 1.110 177 S CA -0.368 57.898 58.200 0.108 0.000 1.034 177 S CB 1.275 64.600 63.200 0.210 0.000 1.010 177 S HN 0.731 nan 8.310 nan 0.000 0.482 178 T N 4.948 119.556 114.554 0.090 0.000 2.840 178 T HA 0.441 4.791 4.350 0.000 0.000 0.287 178 T C -1.046 173.489 174.700 -0.275 0.000 0.991 178 T CA -0.418 61.643 62.100 -0.065 0.000 0.964 178 T CB 1.119 69.927 68.868 -0.099 0.000 0.954 178 T HN 0.546 nan 8.240 nan 0.000 0.438 179 L N 4.849 125.689 121.223 -0.638 0.000 2.265 179 L HA 0.624 4.964 4.340 0.000 0.000 0.289 179 L C 0.133 176.749 176.870 -0.423 0.000 1.033 179 L CA -0.018 54.365 54.840 -0.760 0.000 0.814 179 L CB 0.689 41.902 42.059 -1.409 0.000 1.203 179 L HN 0.741 nan 8.230 nan 0.000 0.423 180 T N 4.138 118.534 114.554 -0.263 0.000 2.779 180 T HA 0.751 5.101 4.350 0.000 0.000 0.280 180 T C -0.201 174.431 174.700 -0.113 0.000 0.987 180 T CA -0.664 61.331 62.100 -0.176 0.000 0.966 180 T CB 0.889 69.679 68.868 -0.130 0.000 0.933 180 T HN 0.506 nan 8.240 nan 0.000 0.442 181 L N 1.876 123.049 121.223 -0.082 0.000 2.257 181 L HA 0.763 5.103 4.340 0.000 0.000 0.257 181 L C 0.789 177.660 176.870 0.001 0.000 1.033 181 L CA -1.428 53.410 54.840 -0.003 0.000 0.835 181 L CB 2.019 44.130 42.059 0.087 0.000 1.398 181 L HN 0.832 nan 8.230 nan 0.000 0.429 182 T N -3.491 111.087 114.554 0.040 0.000 2.899 182 T HA 0.204 4.554 4.350 0.000 0.000 0.284 182 T C 0.727 175.471 174.700 0.074 0.000 1.004 182 T CA -0.617 61.504 62.100 0.034 0.000 1.043 182 T CB 1.577 70.467 68.868 0.036 0.000 1.013 182 T HN 0.707 nan 8.240 nan 0.000 0.518 183 K N 0.337 120.772 120.400 0.057 0.000 2.097 183 K HA -0.178 4.142 4.320 0.000 0.000 0.206 183 K C 1.327 178.011 176.600 0.140 0.000 1.049 183 K CA 1.751 58.102 56.287 0.106 0.000 0.933 183 K CB -0.296 32.240 32.500 0.061 0.000 0.717 183 K HN 0.616 nan 8.250 nan 0.000 0.442 184 D N 0.816 121.266 120.400 0.083 0.000 2.117 184 D HA -0.155 4.485 4.640 0.000 0.000 0.197 184 D C 1.739 178.078 176.300 0.064 0.000 0.987 184 D CA 1.036 55.072 54.000 0.059 0.000 0.829 184 D CB -0.026 40.794 40.800 0.033 0.000 0.961 184 D HN 0.366 nan 8.370 nan 0.000 0.460 185 E N -0.662 119.600 120.200 0.103 0.000 2.031 185 E HA -0.211 4.139 4.350 0.000 0.000 0.193 185 E C 2.037 178.778 176.600 0.234 0.000 0.994 185 E CA 0.689 57.177 56.400 0.147 0.000 0.800 185 E CB -0.162 29.640 29.700 0.171 0.000 0.752 185 E HN 0.297 nan 8.360 nan 0.000 0.447 186 Y N 1.857 122.244 120.300 0.145 0.000 2.165 186 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 186 Y C 1.675 177.695 175.900 0.200 0.000 1.155 186 Y CA 1.877 60.100 58.100 0.205 0.000 1.164 186 Y CB -0.010 38.480 38.460 0.051 0.000 0.978 186 Y HN 0.050 nan 8.280 nan 0.000 0.513 187 E N -0.011 120.197 120.200 0.014 0.000 2.418 187 E HA -0.136 4.214 4.350 0.000 0.000 0.197 187 E C 1.855 178.368 176.600 -0.145 0.000 1.026 187 E CA 0.744 57.087 56.400 -0.094 0.000 0.862 187 E CB -0.099 29.607 29.700 0.009 0.000 0.799 187 E HN 0.666 nan 8.360 nan 0.000 0.518 188 R N 0.204 120.568 120.500 -0.226 0.000 2.297 188 R HA 0.085 4.425 4.340 0.000 0.000 0.197 188 R C 0.598 176.562 176.300 -0.560 0.000 0.943 188 R CA 0.361 56.230 56.100 -0.385 0.000 1.038 188 R CB 0.081 30.122 30.300 -0.431 0.000 0.957 188 R HN 0.095 nan 8.270 nan 0.000 0.484 189 H N -0.210 118.812 119.070 -0.079 0.000 2.651 189 H HA 0.212 4.768 4.556 -0.000 0.000 0.353 189 H C -0.316 174.914 175.328 -0.163 0.000 1.178 189 H CA -0.909 55.047 56.048 -0.153 0.000 1.224 189 H CB 2.066 31.676 29.762 -0.255 0.000 1.702 189 H HN -0.026 nan 8.280 nan 0.000 0.550 190 N N -0.297 118.355 118.700 -0.081 0.000 2.606 190 N HA -0.067 4.673 4.740 0.000 0.000 0.208 190 N C -0.045 175.387 175.510 -0.131 0.000 1.046 190 N CA 0.208 53.218 53.050 -0.066 0.000 0.891 190 N CB 0.687 39.146 38.487 -0.046 0.000 1.344 190 N HN 0.333 nan 8.380 nan 0.000 0.437 191 S N -0.411 115.119 115.700 -0.284 0.000 2.457 191 S HA 0.410 4.880 4.470 0.000 0.000 0.289 191 S C -1.598 172.646 174.600 -0.594 0.000 1.163 191 S CA -0.470 57.542 58.200 -0.314 0.000 1.078 191 S CB -0.017 63.064 63.200 -0.198 0.000 0.987 191 S HN 0.237 nan 8.310 nan 0.000 0.482 192 Y N 2.396 122.423 120.300 -0.456 0.000 2.350 192 Y HA 0.457 5.007 4.550 0.000 0.000 0.338 192 Y C 0.494 176.242 175.900 -0.254 0.000 0.961 192 Y CA -0.596 57.281 58.100 -0.372 0.000 1.100 192 Y CB 2.380 40.449 38.460 -0.651 0.000 1.179 192 Y HN 0.493 nan 8.280 nan 0.000 0.454 193 T N 2.443 117.035 114.554 0.063 0.000 2.886 193 T HA 0.304 4.654 4.350 0.000 0.000 0.292 193 T C -1.400 173.210 174.700 -0.150 0.000 1.012 193 T CA -0.579 61.505 62.100 -0.027 0.000 0.982 193 T CB 1.270 70.093 68.868 -0.074 0.000 1.018 193 T HN 0.722 nan 8.240 nan 0.000 0.451 194 c N 3.853 122.241 118.600 -0.354 0.000 2.281 194 c HA 0.594 5.164 4.570 0.000 0.000 0.325 194 c C -0.372 173.475 174.090 -0.405 0.000 1.282 194 c CA -0.398 55.481 56.329 -0.750 0.000 1.640 194 c CB -0.727 41.332 42.510 -0.753 0.000 2.288 194 c HN 0.887 nan 8.230 nan 0.000 0.507 195 E N 4.202 124.178 120.200 -0.373 0.000 2.191 195 E HA 0.571 4.921 4.350 0.000 0.000 0.263 195 E C -0.733 175.747 176.600 -0.200 0.000 0.881 195 E CA -0.259 56.011 56.400 -0.218 0.000 0.757 195 E CB 1.920 31.530 29.700 -0.151 0.000 1.147 195 E HN 0.812 nan 8.360 nan 0.000 0.414 196 A N 2.687 125.411 122.820 -0.161 0.000 2.304 196 A HA 0.549 4.869 4.320 0.000 0.000 0.323 196 A C -0.252 177.279 177.584 -0.090 0.000 1.195 196 A CA -0.523 51.427 52.037 -0.145 0.000 0.826 196 A CB 1.154 20.047 19.000 -0.178 0.000 1.184 196 A HN 0.452 nan 8.150 nan 0.000 0.496 197 T N 2.265 116.779 114.554 -0.066 0.000 2.758 197 T HA 0.559 4.909 4.350 0.000 0.000 0.285 197 T C -0.834 173.871 174.700 0.008 0.000 0.981 197 T CA 0.156 62.239 62.100 -0.029 0.000 0.965 197 T CB 0.284 69.133 68.868 -0.032 0.000 0.927 197 T HN 0.780 nan 8.240 nan 0.000 0.448 198 H N 0.970 119.980 119.070 -0.099 0.000 2.961 198 H HA 0.382 4.938 4.556 0.000 0.000 0.371 198 H C 0.944 176.243 175.328 -0.048 0.000 1.190 198 H CA -0.877 55.111 56.048 -0.100 0.000 1.138 198 H CB 1.624 31.302 29.762 -0.139 0.000 1.816 198 H HN 0.463 nan 8.280 nan 0.000 0.551 199 K N 0.762 120.815 120.400 -0.578 0.000 2.173 199 K HA -0.171 4.149 4.320 0.000 0.000 0.207 199 K C 1.037 177.550 176.600 -0.144 0.000 1.046 199 K CA 2.176 58.261 56.287 -0.337 0.000 0.929 199 K CB -0.225 32.045 32.500 -0.384 0.000 0.720 199 K HN 0.745 nan 8.250 nan 0.000 0.453 200 T N -1.607 112.929 114.554 -0.031 0.000 3.155 200 T HA -0.030 4.320 4.350 0.000 0.000 0.264 200 T C 0.456 175.206 174.700 0.083 0.000 1.160 200 T CA 0.389 62.565 62.100 0.127 0.000 1.075 200 T CB -0.379 68.672 68.868 0.305 0.000 0.921 200 T HN 0.257 nan 8.240 nan 0.000 0.533 201 S N -0.375 115.355 115.700 0.049 0.000 2.542 201 S HA 0.426 4.896 4.470 0.000 0.000 0.276 201 S C 0.667 175.271 174.600 0.007 0.000 1.148 201 S CA -0.258 57.960 58.200 0.030 0.000 0.886 201 S CB 1.404 64.626 63.200 0.036 0.000 1.109 201 S HN 0.265 nan 8.310 nan 0.000 0.458 202 T N -0.247 114.307 114.554 0.001 0.000 2.995 202 T HA 0.133 4.483 4.350 0.000 0.000 0.269 202 T C 0.735 175.430 174.700 -0.009 0.000 1.091 202 T CA 0.868 62.964 62.100 -0.007 0.000 1.128 202 T CB -0.330 68.534 68.868 -0.006 0.000 0.891 202 T HN 0.578 nan 8.240 nan 0.000 0.492 203 S N 2.477 118.173 115.700 -0.006 0.000 2.593 203 S HA 0.603 5.073 4.470 0.000 0.000 0.297 203 S C -2.680 171.912 174.600 -0.015 0.000 1.112 203 S CA -1.288 56.905 58.200 -0.012 0.000 1.043 203 S CB 1.532 64.725 63.200 -0.011 0.000 1.054 203 S HN 0.201 nan 8.310 nan 0.000 0.516 204 P HA 0.247 nan 4.420 nan 0.000 0.272 204 P C -0.838 176.438 177.300 -0.040 0.000 1.223 204 P CA -0.196 62.881 63.100 -0.038 0.000 0.784 204 P CB 0.322 31.991 31.700 -0.051 0.000 0.923 205 I N 1.940 122.480 120.570 -0.051 0.000 2.325 205 I HA 0.200 4.370 4.170 0.000 0.000 0.291 205 I C -0.211 175.861 176.117 -0.074 0.000 1.019 205 I CA -0.516 60.754 61.300 -0.051 0.000 1.302 205 I CB 0.959 38.927 38.000 -0.054 0.000 1.401 205 I HN -0.033 nan 8.210 nan 0.000 0.485 206 V N 7.263 127.139 119.914 -0.063 0.000 2.555 206 V HA 0.519 4.639 4.120 0.000 0.000 0.302 206 V C -0.109 175.948 176.094 -0.063 0.000 1.038 206 V CA -0.774 61.480 62.300 -0.076 0.000 0.887 206 V CB 1.966 33.751 31.823 -0.062 0.000 0.991 206 V HN 0.563 nan 8.190 nan 0.000 0.434 207 K N 2.767 123.121 120.400 -0.076 0.000 2.468 207 K HA 0.809 5.129 4.320 0.000 0.000 0.252 207 K C -0.737 175.854 176.600 -0.015 0.000 0.932 207 K CA -0.380 55.883 56.287 -0.040 0.000 0.794 207 K CB 2.389 34.861 32.500 -0.047 0.000 1.241 207 K HN 0.953 nan 8.250 nan 0.000 0.428 208 S N 0.849 116.574 115.700 0.041 0.000 2.615 208 S HA 0.827 5.297 4.470 0.000 0.000 0.269 208 S C -1.140 173.571 174.600 0.185 0.000 1.161 208 S CA -0.947 57.290 58.200 0.061 0.000 0.817 208 S CB 1.317 64.503 63.200 -0.023 0.000 1.131 208 S HN 0.506 nan 8.310 nan 0.000 0.467 209 F N -0.959 119.060 119.950 0.115 0.000 2.668 209 F HA 0.754 5.281 4.527 0.000 0.000 0.309 209 F C -1.537 174.358 175.800 0.158 0.000 1.117 209 F CA -1.012 57.054 58.000 0.111 0.000 0.951 209 F CB 1.081 40.144 39.000 0.105 0.000 1.323 209 F HN 0.534 nan 8.300 nan 0.000 0.451 210 N N 2.037 120.929 118.700 0.320 0.000 2.392 210 N HA 0.307 5.047 4.740 0.000 0.000 0.283 210 N C 0.482 176.218 175.510 0.377 0.000 1.003 210 N CA -0.666 52.509 53.050 0.208 0.000 0.892 210 N CB 2.525 41.079 38.487 0.111 0.000 1.193 210 N HN 0.869 nan 8.380 nan 0.000 0.487 211 R N 2.807 123.519 120.500 0.355 0.000 2.073 211 R HA -0.200 4.140 4.340 0.000 0.000 0.234 211 R C 1.766 178.170 176.300 0.172 0.000 1.134 211 R CA 2.271 58.564 56.100 0.322 0.000 0.952 211 R CB -0.176 30.202 30.300 0.130 0.000 0.850 211 R HN 0.691 nan 8.270 nan 0.000 0.433 212 N N 0.186 118.948 118.700 0.104 0.000 2.187 212 N HA -0.105 4.635 4.740 0.000 0.000 0.190 212 N C 1.775 177.327 175.510 0.069 0.000 1.052 212 N CA 1.132 54.221 53.050 0.066 0.000 0.863 212 N CB -1.150 37.356 38.487 0.031 0.000 1.041 212 N HN 0.514 nan 8.380 nan 0.000 0.447 213 E N -0.292 119.945 120.200 0.062 0.000 2.412 213 E HA 0.374 4.724 4.350 0.000 0.000 0.207 213 E C 1.563 178.209 176.600 0.076 0.000 1.252 213 E CA 0.381 56.814 56.400 0.056 0.000 1.004 213 E CB -2.518 nan 29.700 nan 0.000 1.027 213 E HN 1.212 nan 8.360 nan 0.000 0.517 214 C N 0.000 119.358 119.300 0.096 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.081 59.018 0.105 0.000 1.963 214 C CB 0.000 27.783 27.740 0.071 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568