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 1r3u_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSPMEDIEEI LITEEQLKAK VKELGEMITR DYEGKDLVLI GVLKGAIMFM DATA SEQUENCE SGLSRAIDLP LSIDFLAVSS YGSSTKSSGI VKIIKDHDID IEGKDVLIVE DATA SEQUENCE DIIDSGLTLA YLRETLLGRK PRSLKICTIL DKPERREADV KVDYCGFKIP DATA SEQUENCE DKFVVGYGLD YAEKYRNLPF IGVLKPELY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.348 177.300 0.081 0.000 1.155 2 P CA 0.000 63.142 63.100 0.070 0.000 0.800 2 P CB 0.000 31.730 31.700 0.051 0.000 0.726 3 S N -0.650 115.095 115.700 0.075 0.000 4.069 3 S HA -0.163 4.307 4.470 -0.000 0.000 0.626 3 S C -1.936 172.737 174.600 0.121 0.000 2.000 3 S CA 0.989 59.236 58.200 0.079 0.000 4.174 3 S CB -2.572 60.663 63.200 0.058 0.000 0.210 3 S HN 0.497 nan 8.310 nan 0.000 0.602 4 P HA -0.090 nan 4.420 nan 0.000 0.217 4 P C 1.355 178.811 177.300 0.261 0.000 1.148 4 P CA 1.829 65.075 63.100 0.243 0.000 0.834 4 P CB -0.142 31.677 31.700 0.198 0.000 0.783 5 M N -1.528 118.202 119.600 0.216 0.000 2.549 5 M HA -0.107 4.373 4.480 -0.000 0.000 0.260 5 M C 1.611 178.015 176.300 0.173 0.000 1.076 5 M CA 1.153 56.611 55.300 0.263 0.000 1.090 5 M CB -0.369 32.396 32.600 0.275 0.000 1.418 5 M HN -0.051 nan 8.290 nan 0.000 0.486 6 E N 0.507 120.789 120.200 0.137 0.000 2.158 6 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 6 E C 1.028 177.678 176.600 0.083 0.000 0.982 6 E CA 0.955 57.410 56.400 0.092 0.000 0.823 6 E CB -0.079 29.670 29.700 0.081 0.000 0.766 6 E HN 0.512 nan 8.360 nan 0.000 0.468 7 D N 0.252 120.721 120.400 0.114 0.000 2.347 7 D HA -0.011 4.629 4.640 -0.000 0.000 0.215 7 D C 0.609 176.910 176.300 0.001 0.000 0.976 7 D CA 0.207 54.251 54.000 0.074 0.000 0.884 7 D CB 0.346 41.240 40.800 0.157 0.000 0.915 7 D HN 0.073 nan 8.370 nan 0.000 0.526 8 I N 1.575 122.168 120.570 0.038 0.000 2.471 8 I HA -0.010 4.160 4.170 -0.000 0.000 0.286 8 I C 1.567 177.694 176.117 0.016 0.000 1.079 8 I CA 0.206 61.529 61.300 0.038 0.000 1.398 8 I CB 1.195 39.298 38.000 0.173 0.000 1.403 8 I HN -0.018 nan 8.210 nan 0.000 0.530 9 E N 5.038 125.239 120.200 0.001 0.000 2.415 9 E HA 0.064 4.414 4.350 -0.000 0.000 0.197 9 E C 0.193 176.782 176.600 -0.019 0.000 1.007 9 E CA 0.418 56.811 56.400 -0.011 0.000 0.890 9 E CB 0.921 30.614 29.700 -0.012 0.000 0.891 9 E HN 0.729 nan 8.360 nan 0.000 0.496 10 E N -0.203 119.986 120.200 -0.017 0.000 2.388 10 E HA 0.272 4.622 4.350 -0.000 0.000 0.280 10 E C -1.550 175.016 176.600 -0.057 0.000 1.019 10 E CA -0.482 55.894 56.400 -0.041 0.000 0.806 10 E CB 1.469 31.156 29.700 -0.022 0.000 1.246 10 E HN 0.020 nan 8.360 nan 0.000 0.443 11 I N 5.512 126.011 120.570 -0.117 0.000 2.428 11 I HA 0.169 4.339 4.170 -0.000 0.000 0.279 11 I C 1.090 177.135 176.117 -0.120 0.000 1.040 11 I CA -0.250 60.951 61.300 -0.166 0.000 1.171 11 I CB 0.924 38.697 38.000 -0.378 0.000 1.312 11 I HN 0.614 nan 8.210 nan 0.000 0.470 12 L N 5.941 127.118 121.223 -0.077 0.000 2.027 12 L HA 0.072 4.412 4.340 -0.000 0.000 0.206 12 L C 0.572 177.345 176.870 -0.163 0.000 1.074 12 L CA 1.486 56.267 54.840 -0.098 0.000 0.745 12 L CB 0.190 42.200 42.059 -0.082 0.000 0.898 12 L HN 0.465 nan 8.230 nan 0.000 0.433 13 I N -0.666 119.789 120.570 -0.192 0.000 2.447 13 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 13 I C 0.208 176.222 176.117 -0.172 0.000 1.023 13 I CA -0.574 60.541 61.300 -0.308 0.000 1.083 13 I CB 1.891 39.539 38.000 -0.585 0.000 1.245 13 I HN 0.059 nan 8.210 nan 0.000 0.434 14 T N 0.382 114.841 114.554 -0.158 0.000 2.828 14 T HA 0.174 4.524 4.350 -0.000 0.000 0.290 14 T C 0.988 175.665 174.700 -0.038 0.000 1.019 14 T CA -0.386 61.658 62.100 -0.094 0.000 1.031 14 T CB 1.819 70.627 68.868 -0.099 0.000 1.001 14 T HN 0.735 nan 8.240 nan 0.000 0.531 15 E N 0.316 120.539 120.200 0.038 0.000 2.033 15 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 15 E C 1.930 178.528 176.600 -0.003 0.000 1.011 15 E CA 1.584 58.012 56.400 0.047 0.000 0.815 15 E CB -0.009 29.752 29.700 0.102 0.000 0.755 15 E HN 0.701 nan 8.360 nan 0.000 0.451 16 E N 0.332 120.534 120.200 0.004 0.000 2.150 16 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 16 E C 1.990 178.599 176.600 0.015 0.000 0.985 16 E CA 0.762 57.168 56.400 0.010 0.000 0.814 16 E CB -0.293 29.414 29.700 0.012 0.000 0.752 16 E HN 0.422 nan 8.360 nan 0.000 0.466 17 Q N 0.338 120.138 119.800 -0.001 0.000 2.084 17 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 17 Q C 2.362 178.415 176.000 0.089 0.000 0.978 17 Q CA 0.824 56.646 55.803 0.032 0.000 0.844 17 Q CB -0.043 28.668 28.738 -0.045 0.000 0.898 17 Q HN 0.252 nan 8.270 nan 0.000 0.426 18 L N 0.353 121.553 121.223 -0.037 0.000 2.056 18 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 18 L C 2.329 179.198 176.870 -0.002 0.000 1.078 18 L CA 1.291 56.090 54.840 -0.067 0.000 0.749 18 L CB -0.176 41.697 42.059 -0.311 0.000 0.901 18 L HN 0.187 nan 8.230 nan 0.000 0.433 19 K N -0.370 120.023 120.400 -0.011 0.000 2.063 19 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 19 K C 2.081 178.719 176.600 0.065 0.000 1.048 19 K CA 1.452 57.757 56.287 0.030 0.000 0.928 19 K CB -0.268 32.251 32.500 0.031 0.000 0.713 19 K HN 0.337 nan 8.250 nan 0.000 0.442 20 A N 1.707 124.569 122.820 0.070 0.000 1.902 20 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 20 A C 2.087 179.715 177.584 0.072 0.000 1.181 20 A CA 1.738 53.816 52.037 0.068 0.000 0.623 20 A CB -0.303 18.737 19.000 0.066 0.000 0.818 20 A HN 0.110 nan 8.150 nan 0.000 0.443 21 K N -0.336 120.127 120.400 0.104 0.000 2.057 21 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 21 K C 1.700 178.347 176.600 0.078 0.000 1.050 21 K CA 1.495 57.806 56.287 0.041 0.000 0.935 21 K CB -0.513 31.977 32.500 -0.017 0.000 0.715 21 K HN 0.191 nan 8.250 nan 0.000 0.439 22 V N 1.139 121.138 119.914 0.142 0.000 2.407 22 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 22 V C 2.360 178.537 176.094 0.139 0.000 1.055 22 V CA 1.996 64.427 62.300 0.218 0.000 1.049 22 V CB -0.431 31.551 31.823 0.264 0.000 0.662 22 V HN 0.391 nan 8.190 nan 0.000 0.455 23 K N 0.089 120.546 120.400 0.095 0.000 2.057 23 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 23 K C 2.242 178.871 176.600 0.048 0.000 1.050 23 K CA 1.855 58.179 56.287 0.062 0.000 0.935 23 K CB -0.115 32.416 32.500 0.052 0.000 0.715 23 K HN 0.597 nan 8.250 nan 0.000 0.439 24 E N 0.766 120.994 120.200 0.046 0.000 2.023 24 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 24 E C 2.092 178.718 176.600 0.044 0.000 1.003 24 E CA 1.507 57.928 56.400 0.034 0.000 0.809 24 E CB -0.169 29.540 29.700 0.014 0.000 0.755 24 E HN 0.306 nan 8.360 nan 0.000 0.449 25 L N 0.370 121.629 121.223 0.059 0.000 2.081 25 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 25 L C 2.629 179.503 176.870 0.006 0.000 1.080 25 L CA 1.273 56.155 54.840 0.069 0.000 0.754 25 L CB -0.688 41.447 42.059 0.128 0.000 0.893 25 L HN 0.375 nan 8.230 nan 0.000 0.433 26 G N -0.726 108.081 108.800 0.011 0.000 2.422 26 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 26 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 26 G C 1.470 176.361 174.900 -0.015 0.000 1.146 26 G CA 0.640 45.725 45.100 -0.024 0.000 0.769 26 G HN 0.400 nan 8.290 nan 0.000 0.547 27 E N -0.391 119.816 120.200 0.012 0.000 2.072 27 E HA 0.011 4.361 4.350 -0.000 0.000 0.190 27 E C 2.651 179.273 176.600 0.036 0.000 0.982 27 E CA 0.633 57.046 56.400 0.021 0.000 0.803 27 E CB -0.120 29.596 29.700 0.026 0.000 0.755 27 E HN 0.415 nan 8.360 nan 0.000 0.453 28 M N 0.176 119.808 119.600 0.054 0.000 2.086 28 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 28 M C 2.256 178.621 176.300 0.108 0.000 1.067 28 M CA 1.416 56.780 55.300 0.107 0.000 1.116 28 M CB -0.279 32.436 32.600 0.191 0.000 1.348 28 M HN 0.140 nan 8.290 nan 0.000 0.407 29 I N -0.357 120.211 120.570 -0.003 0.000 2.179 29 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 29 I C 2.328 178.517 176.117 0.119 0.000 1.088 29 I CA 1.370 62.663 61.300 -0.012 0.000 1.357 29 I CB -0.808 37.039 38.000 -0.254 0.000 1.051 29 I HN 0.321 nan 8.210 nan 0.000 0.409 30 T N 1.178 115.754 114.554 0.038 0.000 2.699 30 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 30 T C 1.907 176.651 174.700 0.074 0.000 1.036 30 T CA 1.978 64.105 62.100 0.045 0.000 1.147 30 T CB -0.388 68.490 68.868 0.016 0.000 0.862 30 T HN 0.498 nan 8.240 nan 0.000 0.446 31 R N 1.421 121.962 120.500 0.067 0.000 2.062 31 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 31 R C 1.607 177.930 176.300 0.039 0.000 1.128 31 R CA 1.728 57.857 56.100 0.049 0.000 0.960 31 R CB -0.500 29.824 30.300 0.040 0.000 0.855 31 R HN 0.208 nan 8.270 nan 0.000 0.432 32 D N 0.020 120.452 120.400 0.053 0.000 2.310 32 D HA -0.132 4.508 4.640 -0.000 0.000 0.212 32 D C 0.548 176.697 176.300 -0.251 0.000 0.965 32 D CA 1.152 55.104 54.000 -0.079 0.000 0.879 32 D CB 0.042 40.811 40.800 -0.052 0.000 0.921 32 D HN 0.418 nan 8.370 nan 0.000 0.510 33 Y N 0.233 120.535 120.300 0.002 0.000 2.660 33 Y HA 0.158 4.708 4.550 -0.000 0.000 0.254 33 Y C 0.757 176.646 175.900 -0.017 0.000 1.176 33 Y CA -0.548 57.545 58.100 -0.013 0.000 1.195 33 Y CB 0.483 38.921 38.460 -0.036 0.000 1.190 33 Y HN -0.250 nan 8.280 nan 0.000 0.535 34 E N 1.649 121.900 120.200 0.086 0.000 2.415 34 E HA 0.240 4.590 4.350 -0.000 0.000 0.263 34 E C 0.399 177.022 176.600 0.038 0.000 0.995 34 E CA 0.652 57.083 56.400 0.051 0.000 0.915 34 E CB 0.634 30.350 29.700 0.027 0.000 0.951 34 E HN 0.619 nan 8.360 nan 0.000 0.449 35 G N 4.390 113.212 108.800 0.036 0.000 3.320 35 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.430 35 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.430 35 G C -0.650 174.275 174.900 0.042 0.000 0.806 35 G CA 0.681 45.796 45.100 0.026 0.000 0.746 35 G HN 0.585 nan 8.290 nan 0.000 0.414 36 K N 1.092 121.522 120.400 0.051 0.000 4.707 36 K HA -0.013 4.307 4.320 -0.000 0.000 0.607 36 K C -1.673 174.970 176.600 0.071 0.000 1.184 36 K CA -0.865 55.468 56.287 0.076 0.000 0.964 36 K CB 0.308 32.892 32.500 0.141 0.000 1.183 36 K HN 0.481 nan 8.250 nan 0.000 0.495 37 D N 2.941 123.372 120.400 0.052 0.000 2.468 37 D HA 0.197 4.837 4.640 -0.000 0.000 0.218 37 D C -1.003 175.297 176.300 0.001 0.000 1.155 37 D CA -0.321 53.689 54.000 0.017 0.000 0.924 37 D CB 0.343 41.146 40.800 0.004 0.000 1.029 37 D HN 0.297 nan 8.370 nan 0.000 0.515 38 L N 4.289 125.492 121.223 -0.034 0.000 2.319 38 L HA 0.339 4.679 4.340 -0.000 0.000 0.280 38 L C -1.045 175.723 176.870 -0.169 0.000 1.099 38 L CA -0.146 54.608 54.840 -0.143 0.000 0.828 38 L CB 1.244 43.149 42.059 -0.257 0.000 1.150 38 L HN 0.056 nan 8.230 nan 0.000 0.442 39 V N 6.766 126.564 119.914 -0.193 0.000 2.483 39 V HA 0.391 4.511 4.120 -0.000 0.000 0.297 39 V C -0.191 175.754 176.094 -0.249 0.000 1.027 39 V CA -0.646 61.535 62.300 -0.198 0.000 0.855 39 V CB 1.639 33.361 31.823 -0.168 0.000 0.995 39 V HN 0.570 nan 8.190 nan 0.000 0.424 40 L N 6.077 127.134 121.223 -0.276 0.000 2.264 40 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 40 L C -0.562 176.102 176.870 -0.343 0.000 1.044 40 L CA -0.250 54.405 54.840 -0.308 0.000 0.807 40 L CB 1.242 43.103 42.059 -0.330 0.000 1.192 40 L HN 0.473 nan 8.230 nan 0.000 0.425 41 I N 2.597 122.990 120.570 -0.296 0.000 2.389 41 I HA 0.521 4.691 4.170 -0.000 0.000 0.288 41 I C 0.436 176.419 176.117 -0.224 0.000 0.999 41 I CA -0.323 60.800 61.300 -0.295 0.000 1.129 41 I CB 1.958 39.817 38.000 -0.233 0.000 1.288 41 I HN 0.626 nan 8.210 nan 0.000 0.444 42 G N 4.967 113.615 108.800 -0.252 0.000 2.453 42 G HA2 0.628 4.588 3.960 -0.000 0.000 0.323 42 G HA3 0.628 4.588 3.960 -0.000 0.000 0.323 42 G C -1.058 173.907 174.900 0.109 0.000 1.198 42 G CA -0.469 44.599 45.100 -0.054 0.000 0.959 42 G HN 0.294 nan 8.290 nan 0.000 0.482 43 V N 2.178 122.167 119.914 0.124 0.000 2.364 43 V HA 0.283 4.403 4.120 -0.000 0.000 0.272 43 V C 0.544 176.722 176.094 0.140 0.000 1.036 43 V CA -0.548 61.832 62.300 0.133 0.000 0.880 43 V CB 0.841 32.718 31.823 0.091 0.000 0.991 43 V HN 0.549 nan 8.190 nan 0.000 0.460 44 L N 4.867 126.172 121.223 0.136 0.000 2.461 44 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 44 L C 1.334 178.216 176.870 0.020 0.000 1.197 44 L CA 0.147 55.015 54.840 0.047 0.000 0.836 44 L CB 0.330 42.373 42.059 -0.026 0.000 1.105 44 L HN 0.665 nan 8.230 nan 0.000 0.477 45 K N 1.636 122.032 120.400 -0.007 0.000 2.335 45 K HA 0.073 4.393 4.320 -0.000 0.000 0.195 45 K C 1.973 178.566 176.600 -0.011 0.000 1.058 45 K CA 0.643 56.910 56.287 -0.034 0.000 0.988 45 K CB 0.057 32.522 32.500 -0.057 0.000 0.880 45 K HN 0.900 nan 8.250 nan 0.000 0.513 46 G N 2.158 110.961 108.800 0.005 0.000 2.596 46 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.223 46 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.223 46 G C 1.476 176.392 174.900 0.028 0.000 1.120 46 G CA 1.430 46.537 45.100 0.011 0.000 0.752 46 G HN 0.385 nan 8.290 nan 0.000 0.596 47 A N 0.464 123.328 122.820 0.073 0.000 2.251 47 A HA 0.346 4.666 4.320 -0.000 0.000 0.209 47 A C 2.223 179.868 177.584 0.102 0.000 1.187 47 A CA 0.729 52.837 52.037 0.119 0.000 0.823 47 A CB -0.340 18.749 19.000 0.149 0.000 0.846 47 A HN 0.688 nan 8.150 nan 0.000 0.486 48 I N -3.801 116.805 120.570 0.059 0.000 2.226 48 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 48 I C 2.218 178.313 176.117 -0.036 0.000 1.100 48 I CA 1.807 63.133 61.300 0.044 0.000 1.374 48 I CB -0.453 37.517 38.000 -0.049 0.000 1.057 48 I HN 0.179 nan 8.210 nan 0.000 0.413 49 M N 0.851 120.358 119.600 -0.154 0.000 2.086 49 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 49 M C 2.097 178.168 176.300 -0.382 0.000 1.067 49 M CA 1.912 56.994 55.300 -0.363 0.000 1.116 49 M CB -0.858 31.335 32.600 -0.679 0.000 1.348 49 M HN 0.442 nan 8.290 nan 0.000 0.407 50 F N -0.295 119.377 119.950 -0.462 0.000 2.206 50 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 50 F C 2.016 177.806 175.800 -0.017 0.000 1.090 50 F CA 1.345 59.267 58.000 -0.131 0.000 1.323 50 F CB -0.474 38.533 39.000 0.011 0.000 1.028 50 F HN 0.062 nan 8.300 nan 0.000 0.492 51 M N -0.649 118.877 119.600 -0.123 0.000 2.080 51 M HA -0.231 4.249 4.480 -0.000 0.000 0.260 51 M C 2.585 178.810 176.300 -0.126 0.000 1.068 51 M CA 1.907 57.083 55.300 -0.207 0.000 1.109 51 M CB -1.167 31.402 32.600 -0.051 0.000 1.342 51 M HN 0.293 nan 8.290 nan 0.000 0.405 52 S N 0.052 115.733 115.700 -0.033 0.000 2.359 52 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 52 S C 1.898 176.506 174.600 0.013 0.000 1.035 52 S CA 1.847 60.047 58.200 -0.001 0.000 1.018 52 S CB -0.544 62.664 63.200 0.014 0.000 0.876 52 S HN 0.605 nan 8.310 nan 0.000 0.448 53 G N 1.116 109.959 108.800 0.072 0.000 2.394 53 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.215 53 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.215 53 G C 1.398 176.337 174.900 0.065 0.000 1.165 53 G CA 0.930 46.110 45.100 0.134 0.000 0.784 53 G HN 0.496 nan 8.290 nan 0.000 0.535 54 L N 1.964 123.171 121.223 -0.028 0.000 2.017 54 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 54 L C 3.138 179.922 176.870 -0.144 0.000 1.073 54 L CA 2.631 57.387 54.840 -0.141 0.000 0.745 54 L CB -0.713 41.056 42.059 -0.483 0.000 0.894 54 L HN 0.330 nan 8.230 nan 0.000 0.432 55 S N -0.956 114.648 115.700 -0.161 0.000 2.399 55 S HA -0.219 4.251 4.470 -0.000 0.000 0.231 55 S C 2.132 176.685 174.600 -0.080 0.000 1.022 55 S CA 1.076 59.194 58.200 -0.137 0.000 0.983 55 S CB -0.687 62.432 63.200 -0.134 0.000 0.803 55 S HN 0.526 nan 8.310 nan 0.000 0.480 56 R N 0.982 121.455 120.500 -0.045 0.000 2.193 56 R HA 0.240 4.580 4.340 -0.000 0.000 0.213 56 R C 1.992 178.284 176.300 -0.013 0.000 1.055 56 R CA 0.856 56.945 56.100 -0.019 0.000 0.995 56 R CB -0.331 29.972 30.300 0.005 0.000 0.893 56 R HN 0.561 nan 8.270 nan 0.000 0.459 57 A N 0.511 123.322 122.820 -0.016 0.000 2.337 57 A HA 0.208 4.528 4.320 -0.000 0.000 0.227 57 A C 0.542 178.109 177.584 -0.027 0.000 1.259 57 A CA 0.016 52.050 52.037 -0.006 0.000 0.870 57 A CB 0.192 19.203 19.000 0.018 0.000 0.927 57 A HN 0.079 nan 8.150 nan 0.000 0.497 58 I N 0.479 121.018 120.570 -0.050 0.000 2.405 58 I HA 0.155 4.325 4.170 -0.000 0.000 0.280 58 I C -0.723 175.367 176.117 -0.046 0.000 1.027 58 I CA -0.573 60.690 61.300 -0.063 0.000 1.161 58 I CB 1.482 39.414 38.000 -0.113 0.000 1.300 58 I HN -0.047 nan 8.210 nan 0.000 0.463 59 D N 6.875 127.260 120.400 -0.026 0.000 2.671 59 D HA 0.282 4.922 4.640 -0.000 0.000 0.228 59 D C -0.826 175.463 176.300 -0.017 0.000 1.102 59 D CA 0.186 54.175 54.000 -0.018 0.000 1.044 59 D CB 0.067 40.863 40.800 -0.007 0.000 1.113 59 D HN 0.160 nan 8.370 nan 0.000 0.480 60 L N 1.917 123.122 121.223 -0.030 0.000 2.415 60 L HA 0.484 4.824 4.340 -0.000 0.000 0.256 60 L C -2.396 174.450 176.870 -0.039 0.000 1.010 60 L CA -1.998 52.826 54.840 -0.027 0.000 0.826 60 L CB 2.214 44.256 42.059 -0.029 0.000 1.405 60 L HN -0.069 nan 8.230 nan 0.000 0.410 61 P HA 0.394 nan 4.420 nan 0.000 0.266 61 P C -1.412 175.857 177.300 -0.053 0.000 1.586 61 P CA -0.252 62.827 63.100 -0.035 0.000 1.088 61 P CB 0.055 31.741 31.700 -0.022 0.000 1.584 62 L N -0.238 120.941 121.223 -0.074 0.000 2.303 62 L HA 0.837 5.177 4.340 -0.000 0.000 0.266 62 L C -0.073 176.736 176.870 -0.100 0.000 1.011 62 L CA -0.666 54.111 54.840 -0.104 0.000 0.818 62 L CB 1.229 43.199 42.059 -0.148 0.000 1.326 62 L HN -0.137 nan 8.230 nan 0.000 0.435 63 S N 0.793 116.422 115.700 -0.120 0.000 2.532 63 S HA 0.824 5.294 4.470 -0.000 0.000 0.301 63 S C -0.461 174.039 174.600 -0.166 0.000 1.083 63 S CA -0.417 57.715 58.200 -0.115 0.000 1.025 63 S CB 1.265 64.408 63.200 -0.095 0.000 1.056 63 S HN 0.541 nan 8.310 nan 0.000 0.494 64 I N 1.818 122.287 120.570 -0.168 0.000 2.569 64 I HA 0.562 4.732 4.170 -0.000 0.000 0.296 64 I C -0.752 175.191 176.117 -0.291 0.000 1.028 64 I CA -0.476 60.658 61.300 -0.276 0.000 1.082 64 I CB 2.031 39.879 38.000 -0.253 0.000 1.264 64 I HN 0.466 nan 8.210 nan 0.000 0.429 65 D N 3.647 123.759 120.400 -0.480 0.000 2.599 65 D HA 0.538 5.178 4.640 -0.000 0.000 0.252 65 D C -1.621 174.319 176.300 -0.600 0.000 1.232 65 D CA -0.194 53.607 54.000 -0.331 0.000 0.819 65 D CB 2.507 43.232 40.800 -0.124 0.000 1.401 65 D HN 0.118 nan 8.370 nan 0.000 0.429 66 F N -0.038 119.916 119.950 0.007 0.000 2.631 66 F HA 0.645 5.172 4.527 -0.000 0.000 0.328 66 F C -0.282 175.543 175.800 0.041 0.000 1.067 66 F CA -0.746 57.259 58.000 0.008 0.000 0.969 66 F CB 1.647 40.644 39.000 -0.005 0.000 1.332 66 F HN 0.034 nan 8.300 nan 0.000 0.490 67 L N 1.438 122.810 121.223 0.248 0.000 2.436 67 L HA 0.787 5.127 4.340 -0.000 0.000 0.268 67 L C -1.055 175.891 176.870 0.126 0.000 0.974 67 L CA -0.899 54.038 54.840 0.161 0.000 0.826 67 L CB 2.116 44.253 42.059 0.130 0.000 1.291 67 L HN 0.757 nan 8.230 nan 0.000 0.406 68 A N 3.484 126.353 122.820 0.083 0.000 2.304 68 A HA 0.815 5.135 4.320 -0.000 0.000 0.314 68 A C -0.621 176.981 177.584 0.031 0.000 1.187 68 A CA -0.528 51.535 52.037 0.044 0.000 0.810 68 A CB 1.375 20.385 19.000 0.017 0.000 1.183 68 A HN 0.497 nan 8.150 nan 0.000 0.487 69 V N -0.124 119.804 119.914 0.023 0.000 3.113 69 V HA 0.988 5.108 4.120 -0.000 0.000 0.316 69 V C -0.031 176.043 176.094 -0.033 0.000 1.125 69 V CA -0.446 61.858 62.300 0.007 0.000 1.026 69 V CB 1.530 33.379 31.823 0.043 0.000 1.080 69 V HN 1.048 nan 8.190 nan 0.000 0.444 70 S N -0.171 115.478 115.700 -0.084 0.000 2.685 70 S HA 0.692 5.162 4.470 -0.000 0.000 0.282 70 S C -0.692 173.803 174.600 -0.176 0.000 1.159 70 S CA -0.179 57.949 58.200 -0.120 0.000 0.833 70 S CB 2.034 65.147 63.200 -0.145 0.000 1.151 70 S HN 1.356 nan 8.310 nan 0.000 0.485 71 S N 0.350 115.959 115.700 -0.152 0.000 2.541 71 S HA 0.502 4.972 4.470 -0.000 0.000 0.283 71 S C -0.709 173.790 174.600 -0.168 0.000 1.196 71 S CA -0.354 57.770 58.200 -0.126 0.000 1.062 71 S CB 0.358 63.532 63.200 -0.043 0.000 1.009 71 S HN 0.664 nan 8.310 nan 0.000 0.502 72 Y N 3.846 124.127 120.300 -0.032 0.000 2.496 72 Y HA 0.263 4.813 4.550 -0.000 0.000 0.313 72 Y C 1.712 177.597 175.900 -0.025 0.000 1.184 72 Y CA 0.497 58.579 58.100 -0.031 0.000 1.275 72 Y CB -0.206 38.225 38.460 -0.048 0.000 1.103 72 Y HN 1.093 nan 8.280 nan 0.000 0.513 73 G N -0.193 108.658 108.800 0.084 0.000 2.866 73 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.274 73 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.274 73 G C 0.210 175.138 174.900 0.047 0.000 1.413 73 G CA 0.035 45.168 45.100 0.056 0.000 0.997 73 G HN 0.180 nan 8.290 nan 0.000 0.559 74 S N 1.003 116.729 115.700 0.043 0.000 2.222 74 S HA 0.711 5.181 4.470 -0.000 0.000 0.173 74 S C 0.400 175.012 174.600 0.020 0.000 1.466 74 S CA 0.584 58.801 58.200 0.028 0.000 1.184 74 S CB 0.971 64.183 63.200 0.020 0.000 1.168 74 S HN 0.796 nan 8.310 nan 0.000 0.475 75 S N 0.030 115.745 115.700 0.025 0.000 2.560 75 S HA 0.045 4.515 4.470 -0.000 0.000 0.281 75 S C 1.672 176.267 174.600 -0.008 0.000 1.075 75 S CA -0.137 58.062 58.200 -0.001 0.000 1.295 75 S CB 0.297 63.487 63.200 -0.017 0.000 1.156 75 S HN 0.493 nan 8.310 nan 0.000 0.627 76 T N 3.080 117.644 114.554 0.018 0.000 2.896 76 T HA -0.028 4.322 4.350 -0.000 0.000 0.263 76 T C 1.892 176.593 174.700 0.001 0.000 1.050 76 T CA 0.889 62.990 62.100 0.001 0.000 1.140 76 T CB -0.050 68.827 68.868 0.014 0.000 0.877 76 T HN 0.412 nan 8.240 nan 0.000 0.457 77 K N 1.670 122.077 120.400 0.011 0.000 2.296 77 K HA 0.083 4.403 4.320 -0.000 0.000 0.200 77 K C 2.178 178.785 176.600 0.012 0.000 1.048 77 K CA 1.178 57.474 56.287 0.014 0.000 0.966 77 K CB -0.205 32.306 32.500 0.018 0.000 0.754 77 K HN 0.456 nan 8.250 nan 0.000 0.466 78 S N -0.231 115.472 115.700 0.005 0.000 2.499 78 S HA 0.139 4.609 4.470 -0.000 0.000 0.225 78 S C 1.694 176.295 174.600 0.002 0.000 1.050 78 S CA 0.140 58.343 58.200 0.005 0.000 0.928 78 S CB 0.343 63.544 63.200 0.001 0.000 0.803 78 S HN 0.211 nan 8.310 nan 0.000 0.506 79 S N -0.117 115.575 115.700 -0.012 0.000 2.549 79 S HA 0.520 4.990 4.470 -0.000 0.000 0.225 79 S C 1.282 175.867 174.600 -0.024 0.000 1.039 79 S CA 0.217 58.406 58.200 -0.019 0.000 0.942 79 S CB 0.716 63.888 63.200 -0.047 0.000 0.881 79 S HN 1.068 nan 8.310 nan 0.000 0.503 80 G N 2.084 110.862 108.800 -0.036 0.000 2.143 80 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.249 80 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.249 80 G C -0.021 174.775 174.900 -0.173 0.000 0.981 80 G CA -0.248 44.839 45.100 -0.022 0.000 0.665 80 G HN 0.399 nan 8.290 nan 0.000 0.528 81 I N 1.437 121.808 120.570 -0.332 0.000 2.533 81 I HA 0.411 4.581 4.170 -0.000 0.000 0.284 81 I C 1.107 177.078 176.117 -0.243 0.000 1.109 81 I CA -0.514 60.372 61.300 -0.691 0.000 1.412 81 I CB 0.381 38.122 38.000 -0.432 0.000 1.396 81 I HN 0.362 nan 8.210 nan 0.000 0.543 82 V N 3.768 123.556 119.914 -0.209 0.000 3.001 82 V HA 0.589 4.709 4.120 -0.000 0.000 0.314 82 V C -0.297 175.810 176.094 0.023 0.000 1.099 82 V CA -1.222 61.066 62.300 -0.018 0.000 0.989 82 V CB 2.295 34.141 31.823 0.039 0.000 1.040 82 V HN 0.721 nan 8.190 nan 0.000 0.434 83 K N 2.004 122.214 120.400 -0.317 0.000 2.201 83 K HA 0.572 4.892 4.320 -0.000 0.000 0.278 83 K C -0.818 175.733 176.600 -0.082 0.000 1.027 83 K CA -0.691 55.401 56.287 -0.324 0.000 0.909 83 K CB 1.157 33.214 32.500 -0.738 0.000 1.062 83 K HN 0.785 nan 8.250 nan 0.000 0.465 84 I N 6.865 127.446 120.570 0.018 0.000 2.308 84 I HA -0.021 4.149 4.170 -0.000 0.000 0.293 84 I C 1.128 177.246 176.117 0.001 0.000 1.078 84 I CA -0.441 60.877 61.300 0.030 0.000 1.292 84 I CB 0.683 38.716 38.000 0.055 0.000 1.423 84 I HN 0.668 nan 8.210 nan 0.000 0.493 85 I N 4.476 125.040 120.570 -0.010 0.000 2.400 85 I HA -0.020 4.150 4.170 -0.000 0.000 0.248 85 I C 1.057 177.173 176.117 -0.002 0.000 1.109 85 I CA 1.201 62.491 61.300 -0.016 0.000 1.425 85 I CB -0.649 37.336 38.000 -0.025 0.000 1.094 85 I HN 0.446 nan 8.210 nan 0.000 0.425 86 K N 1.692 122.100 120.400 0.012 0.000 2.604 86 K HA 0.246 4.566 4.320 -0.000 0.000 0.247 86 K C -0.860 175.762 176.600 0.037 0.000 0.956 86 K CA -0.382 55.917 56.287 0.021 0.000 0.896 86 K CB 0.919 33.436 32.500 0.028 0.000 1.131 86 K HN -0.123 nan 8.250 nan 0.000 0.440 87 D N 1.715 122.120 120.400 0.007 0.000 2.358 87 D HA 0.036 4.676 4.640 -0.000 0.000 0.244 87 D C -0.248 176.047 176.300 -0.009 0.000 1.163 87 D CA -0.106 53.877 54.000 -0.029 0.000 0.945 87 D CB 0.653 41.388 40.800 -0.108 0.000 1.152 87 D HN 0.722 nan 8.370 nan 0.000 0.451 88 H N 0.252 119.336 119.070 0.023 0.000 2.629 88 H HA 0.171 4.727 4.556 -0.000 0.000 0.357 88 H C -0.260 175.075 175.328 0.011 0.000 1.121 88 H CA -0.340 55.719 56.048 0.018 0.000 1.406 88 H CB 1.100 30.857 29.762 -0.009 0.000 1.456 88 H HN 0.350 nan 8.280 nan 0.000 0.579 89 D N 2.456 122.931 120.400 0.125 0.000 2.277 89 D HA 0.088 4.728 4.640 -0.000 0.000 0.209 89 D C 0.982 177.345 176.300 0.106 0.000 0.970 89 D CA 0.233 54.272 54.000 0.063 0.000 0.874 89 D CB 0.795 41.626 40.800 0.052 0.000 0.982 89 D HN 0.493 nan 8.370 nan 0.000 0.504 90 I N 2.198 122.864 120.570 0.160 0.000 2.648 90 I HA -0.079 4.091 4.170 -0.000 0.000 0.284 90 I C 0.585 176.810 176.117 0.180 0.000 1.153 90 I CA -0.095 61.272 61.300 0.112 0.000 1.426 90 I CB 0.539 38.556 38.000 0.029 0.000 1.381 90 I HN -0.208 nan 8.210 nan 0.000 0.571 91 D N 7.137 127.594 120.400 0.094 0.000 2.336 91 D HA 0.104 4.744 4.640 -0.000 0.000 0.249 91 D C 0.835 177.171 176.300 0.060 0.000 1.213 91 D CA -0.243 53.812 54.000 0.092 0.000 0.870 91 D CB 0.822 41.650 40.800 0.047 0.000 1.076 91 D HN 0.468 nan 8.370 nan 0.000 0.483 92 I N 0.815 121.429 120.570 0.074 0.000 3.684 92 I HA 0.204 4.374 4.170 -0.000 0.000 0.304 92 I C 0.741 176.862 176.117 0.005 0.000 1.278 92 I CA -0.401 60.895 61.300 -0.006 0.000 1.272 92 I CB -0.177 37.767 38.000 -0.092 0.000 1.029 92 I HN 0.267 nan 8.210 nan 0.000 0.458 93 E N 2.557 122.772 120.200 0.026 0.000 2.480 93 E HA 0.136 4.486 4.350 -0.000 0.000 0.258 93 E C 1.305 177.910 176.600 0.009 0.000 0.984 93 E CA 0.928 57.338 56.400 0.017 0.000 0.930 93 E CB 0.207 29.919 29.700 0.019 0.000 0.936 93 E HN 0.575 nan 8.360 nan 0.000 0.466 94 G N 3.833 112.637 108.800 0.007 0.000 2.168 94 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.263 94 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.263 94 G C 0.042 174.945 174.900 0.006 0.000 0.977 94 G CA 0.716 45.820 45.100 0.006 0.000 0.659 94 G HN 0.533 nan 8.290 nan 0.000 0.533 95 K N 0.235 120.636 120.400 0.001 0.000 2.185 95 K HA 0.458 4.778 4.320 -0.000 0.000 0.240 95 K C -0.893 175.712 176.600 0.007 0.000 0.983 95 K CA -0.902 55.383 56.287 -0.003 0.000 0.873 95 K CB 0.989 33.475 32.500 -0.024 0.000 1.118 95 K HN 0.036 nan 8.250 nan 0.000 0.441 96 D N 1.968 122.383 120.400 0.026 0.000 2.347 96 D HA 0.142 4.782 4.640 -0.000 0.000 0.235 96 D C -0.657 175.643 176.300 0.001 0.000 1.149 96 D CA -0.116 53.931 54.000 0.078 0.000 0.850 96 D CB 1.305 42.233 40.800 0.214 0.000 1.061 96 D HN 0.019 nan 8.370 nan 0.000 0.487 97 V N 3.262 123.170 119.914 -0.011 0.000 2.472 97 V HA 0.300 4.420 4.120 -0.000 0.000 0.290 97 V C -0.041 176.014 176.094 -0.066 0.000 1.037 97 V CA -0.820 61.431 62.300 -0.082 0.000 0.908 97 V CB 1.826 33.590 31.823 -0.099 0.000 0.985 97 V HN 0.315 nan 8.190 nan 0.000 0.454 98 L N 6.524 127.658 121.223 -0.148 0.000 2.343 98 L HA 0.607 4.947 4.340 -0.000 0.000 0.278 98 L C -0.475 176.322 176.870 -0.122 0.000 0.996 98 L CA 0.069 54.834 54.840 -0.126 0.000 0.831 98 L CB 1.266 43.163 42.059 -0.271 0.000 1.232 98 L HN 0.526 nan 8.230 nan 0.000 0.413 99 I N 5.786 126.326 120.570 -0.049 0.000 2.352 99 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 99 I C -0.491 175.617 176.117 -0.014 0.000 1.036 99 I CA -0.576 60.699 61.300 -0.041 0.000 1.336 99 I CB 1.330 39.330 38.000 0.000 0.000 1.407 99 I HN 0.282 nan 8.210 nan 0.000 0.497 100 V N 6.797 126.683 119.914 -0.046 0.000 2.347 100 V HA 0.326 4.446 4.120 -0.000 0.000 0.280 100 V C 0.143 176.303 176.094 0.111 0.000 1.021 100 V CA -0.559 61.738 62.300 -0.006 0.000 0.847 100 V CB 1.218 32.929 31.823 -0.187 0.000 0.990 100 V HN 0.604 nan 8.190 nan 0.000 0.444 101 E N 2.736 123.070 120.200 0.224 0.000 2.235 101 E HA 0.307 4.657 4.350 -0.000 0.000 0.265 101 E C 0.094 176.857 176.600 0.270 0.000 0.940 101 E CA -0.472 56.048 56.400 0.200 0.000 0.819 101 E CB 2.188 31.971 29.700 0.138 0.000 1.206 101 E HN 0.787 nan 8.360 nan 0.000 0.409 102 D N 1.130 121.631 120.400 0.167 0.000 2.216 102 D HA 0.062 4.702 4.640 -0.000 0.000 0.208 102 D C 0.938 177.259 176.300 0.036 0.000 0.960 102 D CA 0.484 54.548 54.000 0.106 0.000 0.861 102 D CB 0.936 41.778 40.800 0.070 0.000 0.985 102 D HN 0.303 nan 8.370 nan 0.000 0.493 103 I N -0.676 119.921 120.570 0.046 0.000 2.787 103 I HA 0.338 4.508 4.170 -0.000 0.000 0.294 103 I C -1.835 174.304 176.117 0.038 0.000 1.365 103 I CA -0.968 60.348 61.300 0.027 0.000 1.029 103 I CB 2.297 40.298 38.000 0.001 0.000 1.313 103 I HN -0.240 nan 8.210 nan 0.000 0.431 104 I N 6.737 127.329 120.570 0.038 0.000 2.410 104 I HA 0.344 4.513 4.170 -0.000 0.000 0.286 104 I C -0.647 175.488 176.117 0.031 0.000 1.009 104 I CA -0.326 60.999 61.300 0.041 0.000 1.111 104 I CB 1.505 39.535 38.000 0.050 0.000 1.262 104 I HN 0.645 nan 8.210 nan 0.000 0.443 105 D N 2.747 123.164 120.400 0.028 0.000 3.013 105 D HA -0.033 4.607 4.640 -0.000 0.000 0.235 105 D C 1.701 178.018 176.300 0.028 0.000 1.540 105 D CA 0.668 54.682 54.000 0.024 0.000 1.303 105 D CB -0.488 40.321 40.800 0.016 0.000 0.980 105 D HN 0.356 nan 8.370 nan 0.000 0.250 106 S N -0.735 114.983 115.700 0.030 0.000 2.387 106 S HA 0.211 4.681 4.470 -0.000 0.000 0.226 106 S C 2.103 176.726 174.600 0.038 0.000 1.026 106 S CA 1.167 59.386 58.200 0.032 0.000 0.972 106 S CB -0.856 62.364 63.200 0.032 0.000 0.814 106 S HN 1.050 nan 8.310 nan 0.000 0.477 107 G N 1.060 109.886 108.800 0.044 0.000 2.162 107 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 107 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 107 G C 0.600 175.538 174.900 0.063 0.000 0.976 107 G CA 0.534 45.665 45.100 0.052 0.000 0.655 107 G HN 0.502 nan 8.290 nan 0.000 0.533 108 L N -0.121 121.139 121.223 0.061 0.000 1.976 108 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 108 L C 3.084 180.019 176.870 0.107 0.000 1.071 108 L CA 2.289 57.172 54.840 0.072 0.000 0.746 108 L CB -0.997 41.093 42.059 0.051 0.000 0.890 108 L HN 0.310 nan 8.230 nan 0.000 0.432 109 T N 0.278 114.891 114.554 0.099 0.000 2.759 109 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 109 T C 1.772 176.573 174.700 0.168 0.000 1.042 109 T CA 1.281 63.466 62.100 0.141 0.000 1.140 109 T CB -0.231 68.698 68.868 0.101 0.000 0.864 109 T HN 0.105 nan 8.240 nan 0.000 0.455 110 L N 1.449 122.741 121.223 0.115 0.000 2.056 110 L HA 0.169 4.509 4.340 -0.000 0.000 0.207 110 L C 2.576 179.500 176.870 0.089 0.000 1.078 110 L CA 1.768 56.664 54.840 0.094 0.000 0.749 110 L CB -1.088 41.016 42.059 0.074 0.000 0.901 110 L HN 0.203 nan 8.230 nan 0.000 0.433 111 A N -1.433 121.447 122.820 0.099 0.000 1.933 111 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 111 A C 2.291 179.936 177.584 0.102 0.000 1.175 111 A CA 1.770 53.859 52.037 0.087 0.000 0.628 111 A CB -1.133 17.919 19.000 0.087 0.000 0.814 111 A HN 0.645 nan 8.150 nan 0.000 0.444 112 Y N 0.388 120.711 120.300 0.039 0.000 2.200 112 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 112 Y C 1.866 177.794 175.900 0.047 0.000 1.137 112 Y CA 1.643 59.769 58.100 0.044 0.000 1.163 112 Y CB -0.263 38.228 38.460 0.051 0.000 0.988 112 Y HN 0.200 nan 8.280 nan 0.000 0.518 113 L N 0.030 121.216 121.223 -0.063 0.000 2.141 113 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 113 L C 2.726 179.527 176.870 -0.116 0.000 1.094 113 L CA 1.499 56.267 54.840 -0.120 0.000 0.763 113 L CB -0.535 41.542 42.059 0.030 0.000 0.908 113 L HN 0.166 nan 8.230 nan 0.000 0.437 114 R N 0.645 121.109 120.500 -0.060 0.000 2.073 114 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 114 R C 2.094 178.351 176.300 -0.071 0.000 1.134 114 R CA 1.762 57.837 56.100 -0.041 0.000 0.952 114 R CB -0.113 30.184 30.300 -0.005 0.000 0.850 114 R HN 0.343 nan 8.270 nan 0.000 0.433 115 E N -0.741 119.396 120.200 -0.104 0.000 2.077 115 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 115 E C 1.789 178.300 176.600 -0.149 0.000 0.989 115 E CA 1.919 58.254 56.400 -0.108 0.000 0.800 115 E CB 0.081 29.723 29.700 -0.096 0.000 0.746 115 E HN 0.408 nan 8.360 nan 0.000 0.452 116 T N 1.171 115.562 114.554 -0.271 0.000 2.777 116 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 116 T C 1.829 176.474 174.700 -0.092 0.000 1.040 116 T CA 0.736 62.700 62.100 -0.227 0.000 1.141 116 T CB -0.085 68.575 68.868 -0.347 0.000 0.868 116 T HN 0.121 nan 8.240 nan 0.000 0.444 117 L N 0.363 121.543 121.223 -0.071 0.000 2.217 117 L HA 0.075 4.415 4.340 -0.000 0.000 0.211 117 L C 2.346 179.208 176.870 -0.014 0.000 1.107 117 L CA 0.750 55.582 54.840 -0.014 0.000 0.783 117 L CB -0.525 41.517 42.059 -0.029 0.000 0.919 117 L HN 0.264 nan 8.230 nan 0.000 0.442 118 L N -0.271 120.935 121.223 -0.029 0.000 2.217 118 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 118 L C 2.447 179.311 176.870 -0.010 0.000 1.107 118 L CA 0.976 55.806 54.840 -0.017 0.000 0.783 118 L CB -0.707 41.341 42.059 -0.019 0.000 0.919 118 L HN 0.302 nan 8.230 nan 0.000 0.442 119 G N -0.526 108.265 108.800 -0.015 0.000 2.625 119 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.214 119 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.214 119 G C 1.542 176.446 174.900 0.006 0.000 1.132 119 G CA 0.013 45.108 45.100 -0.007 0.000 0.782 119 G HN 0.318 nan 8.290 nan 0.000 0.538 120 R N -0.120 120.390 120.500 0.016 0.000 2.359 120 R HA 0.202 4.542 4.340 -0.000 0.000 0.231 120 R C 0.248 176.563 176.300 0.025 0.000 0.913 120 R CA -0.193 55.926 56.100 0.032 0.000 1.075 120 R CB 0.118 30.463 30.300 0.075 0.000 1.087 120 R HN 0.178 nan 8.270 nan 0.000 0.515 121 K N 0.587 120.995 120.400 0.013 0.000 3.239 121 K HA -0.116 4.204 4.320 -0.000 0.000 0.270 121 K C -2.567 174.037 176.600 0.007 0.000 1.049 121 K CA 0.120 56.412 56.287 0.009 0.000 0.769 121 K CB -1.134 31.372 32.500 0.010 0.000 1.305 121 K HN 0.264 nan 8.250 nan 0.000 0.469 122 P HA -0.017 nan 4.420 nan 0.000 0.274 122 P C 0.191 177.494 177.300 0.007 0.000 1.246 122 P CA -0.239 62.861 63.100 -0.001 0.000 0.795 122 P CB 0.877 32.569 31.700 -0.013 0.000 1.006 123 R N 0.912 121.419 120.500 0.011 0.000 2.115 123 R HA -0.014 4.326 4.340 -0.000 0.000 0.230 123 R C 0.362 176.674 176.300 0.020 0.000 1.111 123 R CA 1.183 57.292 56.100 0.015 0.000 0.976 123 R CB 0.024 30.335 30.300 0.018 0.000 0.870 123 R HN 0.733 nan 8.270 nan 0.000 0.445 124 S N -1.064 114.655 115.700 0.032 0.000 2.552 124 S HA 0.449 4.919 4.470 -0.000 0.000 0.272 124 S C -1.510 173.120 174.600 0.051 0.000 1.150 124 S CA -1.169 57.057 58.200 0.043 0.000 0.849 124 S CB 1.884 65.120 63.200 0.061 0.000 1.113 124 S HN 0.063 nan 8.310 nan 0.000 0.458 125 L N 1.259 122.512 121.223 0.051 0.000 2.491 125 L HA 0.700 5.040 4.340 -0.000 0.000 0.267 125 L C -1.164 175.748 176.870 0.071 0.000 0.971 125 L CA -0.088 54.779 54.840 0.045 0.000 0.857 125 L CB 1.414 43.482 42.059 0.014 0.000 1.226 125 L HN 0.906 nan 8.230 nan 0.000 0.408 126 K N 4.933 125.400 120.400 0.112 0.000 2.350 126 K HA 0.719 5.039 4.320 -0.000 0.000 0.241 126 K C -1.235 175.448 176.600 0.139 0.000 0.994 126 K CA -0.807 55.571 56.287 0.152 0.000 0.839 126 K CB 2.583 35.257 32.500 0.289 0.000 1.244 126 K HN 0.478 nan 8.250 nan 0.000 0.443 127 I N 0.665 121.328 120.570 0.155 0.000 2.530 127 I HA 0.362 4.532 4.170 -0.000 0.000 0.297 127 I C -0.820 175.436 176.117 0.232 0.000 1.011 127 I CA -0.981 60.406 61.300 0.145 0.000 1.107 127 I CB 1.850 39.910 38.000 0.099 0.000 1.285 127 I HN 0.534 nan 8.210 nan 0.000 0.436 128 C N 4.855 124.283 119.300 0.213 0.000 2.431 128 C HA 0.820 5.280 4.460 -0.000 0.000 0.321 128 C C -0.140 175.050 174.990 0.333 0.000 1.202 128 C CA 0.057 59.248 59.018 0.288 0.000 1.398 128 C CB 0.804 28.659 27.740 0.192 0.000 2.047 128 C HN 0.927 nan 8.230 nan 0.000 0.465 129 T N 4.398 119.142 114.554 0.316 0.000 2.906 129 T HA 0.448 4.798 4.350 -0.000 0.000 0.295 129 T C 0.376 175.083 174.700 0.012 0.000 1.061 129 T CA -0.524 61.714 62.100 0.230 0.000 1.000 129 T CB 1.791 70.727 68.868 0.113 0.000 1.103 129 T HN 0.544 nan 8.240 nan 0.000 0.486 130 I N 0.270 120.608 120.570 -0.388 0.000 2.731 130 I HA 0.408 4.578 4.170 -0.000 0.000 0.260 130 I C -0.231 175.836 176.117 -0.084 0.000 1.138 130 I CA 0.503 61.481 61.300 -0.537 0.000 1.461 130 I CB 0.085 37.446 38.000 -1.066 0.000 1.128 130 I HN 0.517 nan 8.210 nan 0.000 0.438 131 L N 0.484 121.676 121.223 -0.051 0.000 2.333 131 L HA 0.488 4.828 4.340 -0.000 0.000 0.269 131 L C -1.414 175.477 176.870 0.035 0.000 1.010 131 L CA -0.819 54.040 54.840 0.033 0.000 0.818 131 L CB 1.789 43.853 42.059 0.009 0.000 1.306 131 L HN 0.022 nan 8.230 nan 0.000 0.430 132 D N 1.079 121.508 120.400 0.048 0.000 2.931 132 D HA 0.219 4.859 4.640 -0.000 0.000 0.215 132 D C -1.275 175.046 176.300 0.035 0.000 1.297 132 D CA -0.565 53.459 54.000 0.040 0.000 0.892 132 D CB 1.580 42.405 40.800 0.041 0.000 1.642 132 D HN 0.295 nan 8.370 nan 0.000 0.560 133 K N 5.037 125.453 120.400 0.026 0.000 2.360 133 K HA 0.283 4.603 4.320 -0.000 0.000 0.235 133 K C -1.933 174.681 176.600 0.023 0.000 1.077 133 K CA -1.740 54.560 56.287 0.022 0.000 1.035 133 K CB 1.536 34.045 32.500 0.015 0.000 1.623 133 K HN 0.216 nan 8.250 nan 0.000 0.462 134 P HA -0.272 nan 4.420 nan 0.000 0.218 134 P C 0.642 177.954 177.300 0.019 0.000 1.154 134 P CA 1.436 64.548 63.100 0.021 0.000 0.872 134 P CB 0.325 32.037 31.700 0.020 0.000 0.790 135 E N -0.590 119.622 120.200 0.019 0.000 2.019 135 E HA -0.257 4.093 4.350 -0.000 0.000 0.208 135 E C 2.133 178.745 176.600 0.019 0.000 1.030 135 E CA 1.097 57.508 56.400 0.019 0.000 0.856 135 E CB -0.498 29.214 29.700 0.019 0.000 0.781 135 E HN 0.099 nan 8.360 nan 0.000 0.471 136 R N 0.933 121.445 120.500 0.021 0.000 2.208 136 R HA -0.170 4.170 4.340 -0.000 0.000 0.262 136 R C 0.987 177.301 176.300 0.023 0.000 1.166 136 R CA 0.789 56.902 56.100 0.022 0.000 0.987 136 R CB -1.070 29.242 30.300 0.021 0.000 0.887 136 R HN 0.053 nan 8.270 nan 0.000 0.459 137 R N 1.940 122.454 120.500 0.023 0.000 2.474 137 R HA -0.154 4.186 4.340 -0.000 0.000 0.290 137 R C 0.621 176.935 176.300 0.024 0.000 0.918 137 R CA 1.058 57.172 56.100 0.025 0.000 1.130 137 R CB 0.034 30.348 30.300 0.023 0.000 0.881 137 R HN 0.322 nan 8.270 nan 0.000 0.416 138 E N 1.569 121.785 120.200 0.027 0.000 2.676 138 E HA 0.258 4.608 4.350 -0.000 0.000 0.225 138 E C -0.694 175.923 176.600 0.029 0.000 0.944 138 E CA 0.127 56.542 56.400 0.026 0.000 1.156 138 E CB 1.025 30.741 29.700 0.027 0.000 1.117 138 E HN 0.623 nan 8.360 nan 0.000 0.523 139 A N 0.986 123.825 122.820 0.032 0.000 2.515 139 A HA 0.378 4.698 4.320 -0.000 0.000 0.296 139 A C -1.424 176.179 177.584 0.032 0.000 1.094 139 A CA -0.679 51.380 52.037 0.035 0.000 0.718 139 A CB 1.504 20.532 19.000 0.046 0.000 1.307 139 A HN -0.040 nan 8.150 nan 0.000 0.408 140 D N 1.440 121.858 120.400 0.030 0.000 2.422 140 D HA 0.437 5.077 4.640 -0.000 0.000 0.227 140 D C -0.934 175.382 176.300 0.027 0.000 1.190 140 D CA 0.492 54.507 54.000 0.025 0.000 0.905 140 D CB 0.343 41.156 40.800 0.021 0.000 1.034 140 D HN 0.182 nan 8.370 nan 0.000 0.507 141 V N 4.096 124.026 119.914 0.027 0.000 2.588 141 V HA 0.311 4.431 4.120 -0.000 0.000 0.304 141 V C 0.146 176.253 176.094 0.022 0.000 1.042 141 V CA -1.063 61.254 62.300 0.029 0.000 0.877 141 V CB 2.222 34.068 31.823 0.038 0.000 0.996 141 V HN 0.290 nan 8.190 nan 0.000 0.425 142 K N 3.351 123.761 120.400 0.017 0.000 2.281 142 K HA 0.561 4.881 4.320 -0.000 0.000 0.272 142 K C -1.050 175.557 176.600 0.012 0.000 1.048 142 K CA -0.420 55.871 56.287 0.006 0.000 0.898 142 K CB 1.407 33.905 32.500 -0.004 0.000 1.128 142 K HN 0.534 nan 8.250 nan 0.000 0.460 143 V N 5.668 125.589 119.914 0.011 0.000 2.372 143 V HA 0.007 4.127 4.120 -0.000 0.000 0.261 143 V C 0.768 176.850 176.094 -0.021 0.000 1.055 143 V CA -0.169 62.148 62.300 0.027 0.000 0.930 143 V CB 0.950 32.797 31.823 0.041 0.000 1.031 143 V HN 0.876 nan 8.190 nan 0.000 0.479 144 D N 3.461 123.840 120.400 -0.035 0.000 2.224 144 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 144 D C -0.343 175.633 176.300 -0.540 0.000 0.965 144 D CA 1.595 55.436 54.000 -0.265 0.000 0.852 144 D CB 0.317 40.980 40.800 -0.229 0.000 0.947 144 D HN 0.593 nan 8.370 nan 0.000 0.494 145 Y N -0.375 119.960 120.300 0.059 0.000 2.332 145 Y HA 0.298 4.848 4.550 -0.000 0.000 0.325 145 Y C -0.444 175.494 175.900 0.064 0.000 1.054 145 Y CA -1.049 57.089 58.100 0.063 0.000 1.119 145 Y CB 1.678 40.193 38.460 0.093 0.000 1.168 145 Y HN -0.164 nan 8.280 nan 0.000 0.439 146 C N 1.476 120.860 119.300 0.139 0.000 2.614 146 C HA 0.872 5.332 4.460 -0.000 0.000 0.320 146 C C 1.206 176.185 174.990 -0.018 0.000 1.200 146 C CA 0.229 59.286 59.018 0.065 0.000 1.700 146 C CB 0.933 28.685 27.740 0.020 0.000 2.275 146 C HN 1.072 nan 8.230 nan 0.000 0.492 147 G N 1.456 110.208 108.800 -0.079 0.000 2.724 147 G HA2 0.368 4.328 3.960 -0.000 0.000 0.217 147 G HA3 0.368 4.328 3.960 -0.000 0.000 0.217 147 G C -0.328 174.218 174.900 -0.590 0.000 1.251 147 G CA 0.380 45.296 45.100 -0.307 0.000 0.867 147 G HN 0.576 nan 8.290 nan 0.000 0.590 148 F N 0.274 120.200 119.950 -0.040 0.000 2.576 148 F HA 0.565 5.092 4.527 -0.000 0.000 0.313 148 F C -0.272 175.515 175.800 -0.023 0.000 1.078 148 F CA -1.175 56.808 58.000 -0.029 0.000 0.921 148 F CB 2.113 41.088 39.000 -0.041 0.000 1.232 148 F HN -0.281 nan 8.300 nan 0.000 0.459 149 K N 3.773 124.274 120.400 0.167 0.000 2.183 149 K HA 0.715 5.035 4.320 -0.000 0.000 0.274 149 K C -0.629 176.025 176.600 0.091 0.000 1.009 149 K CA -0.368 55.975 56.287 0.093 0.000 0.888 149 K CB 1.961 34.495 32.500 0.057 0.000 1.078 149 K HN 0.788 nan 8.250 nan 0.000 0.459 150 I N -0.872 119.733 120.570 0.057 0.000 3.074 150 I HA 0.581 4.751 4.170 -0.000 0.000 0.310 150 I C -2.633 173.497 176.117 0.022 0.000 1.153 150 I CA -2.606 58.715 61.300 0.034 0.000 0.993 150 I CB 2.429 40.438 38.000 0.015 0.000 1.237 150 I HN 0.297 nan 8.210 nan 0.000 0.443 151 P HA 0.078 nan 4.420 nan 0.000 0.274 151 P C -0.932 176.377 177.300 0.014 0.000 1.237 151 P CA 0.010 63.120 63.100 0.016 0.000 0.793 151 P CB 0.725 32.434 31.700 0.015 0.000 0.977 152 D N 1.400 121.811 120.400 0.019 0.000 2.498 152 D HA 0.105 4.745 4.640 -0.000 0.000 0.229 152 D C -0.266 176.054 176.300 0.032 0.000 1.188 152 D CA 0.342 54.355 54.000 0.021 0.000 1.028 152 D CB -0.588 40.227 40.800 0.025 0.000 1.087 152 D HN 0.152 nan 8.370 nan 0.000 0.510 153 K N 2.011 122.427 120.400 0.027 0.000 2.328 153 K HA 0.296 4.616 4.320 -0.000 0.000 0.246 153 K C -0.685 175.943 176.600 0.047 0.000 0.955 153 K CA -1.082 55.239 56.287 0.056 0.000 0.817 153 K CB 1.302 33.832 32.500 0.049 0.000 1.208 153 K HN 0.084 nan 8.250 nan 0.000 0.432 154 F N 4.468 124.355 119.950 -0.105 0.000 2.556 154 F HA 0.076 4.603 4.527 -0.000 0.000 0.344 154 F C -0.036 175.690 175.800 -0.122 0.000 1.255 154 F CA -0.283 57.588 58.000 -0.215 0.000 1.091 154 F CB -0.097 38.551 39.000 -0.587 0.000 1.325 154 F HN 0.119 nan 8.300 nan 0.000 0.627 155 V N 4.491 124.240 119.914 -0.276 0.000 2.837 155 V HA 0.885 5.005 4.120 -0.000 0.000 0.310 155 V C -0.356 175.586 176.094 -0.252 0.000 1.059 155 V CA -0.465 61.726 62.300 -0.182 0.000 1.004 155 V CB 1.284 33.043 31.823 -0.107 0.000 1.045 155 V HN 0.500 nan 8.190 nan 0.000 0.465 156 V N -1.343 118.497 119.914 -0.123 0.000 3.206 156 V HA 1.100 5.220 4.120 -0.000 0.000 0.305 156 V C 0.104 176.186 176.094 -0.020 0.000 1.257 156 V CA -0.281 61.977 62.300 -0.070 0.000 1.057 156 V CB 0.885 32.688 31.823 -0.034 0.000 1.075 156 V HN 2.670 nan 8.190 nan 0.000 0.443 157 G N -0.476 108.335 108.800 0.018 0.000 2.617 157 G HA2 0.319 4.279 3.960 -0.000 0.000 0.686 157 G HA3 0.319 4.279 3.960 -0.000 0.000 0.686 157 G C -0.661 174.290 174.900 0.086 0.000 1.214 157 G CA 0.278 45.373 45.100 -0.009 0.000 0.796 157 G HN 2.565 nan 8.290 nan 0.000 0.654 158 Y N -0.099 120.150 120.300 -0.084 0.000 3.168 158 Y HA -0.041 4.509 4.550 -0.000 0.000 0.207 158 Y C 1.970 177.871 175.900 0.001 0.000 1.280 158 Y CA 3.311 61.390 58.100 -0.035 0.000 1.235 158 Y CB -1.044 37.396 38.460 -0.033 0.000 1.370 158 Y HN 2.826 nan 8.280 nan 0.000 0.537 159 G N -1.210 107.544 108.800 -0.077 0.000 2.611 159 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.208 159 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.208 159 G C -0.156 174.732 174.900 -0.021 0.000 1.201 159 G CA -0.344 44.707 45.100 -0.083 0.000 0.739 159 G HN 0.455 nan 8.290 nan 0.000 0.528 160 L N 3.294 124.516 121.223 -0.001 0.000 2.483 160 L HA 0.490 4.830 4.340 -0.000 0.000 0.276 160 L C 0.772 177.658 176.870 0.027 0.000 1.213 160 L CA 0.917 55.753 54.840 -0.008 0.000 0.843 160 L CB 0.623 42.659 42.059 -0.038 0.000 1.107 160 L HN 0.705 nan 8.230 nan 0.000 0.487 161 D N 0.815 121.237 120.400 0.037 0.000 2.781 161 D HA 0.365 5.005 4.640 -0.000 0.000 0.295 161 D C -1.500 174.937 176.300 0.228 0.000 1.143 161 D CA -0.454 53.626 54.000 0.133 0.000 1.076 161 D CB 1.705 42.548 40.800 0.072 0.000 1.444 161 D HN 0.308 nan 8.370 nan 0.000 0.567 162 Y N -0.388 120.035 120.300 0.204 0.000 2.274 162 Y HA 0.433 4.983 4.550 -0.000 0.000 0.323 162 Y C -0.279 175.749 175.900 0.215 0.000 1.171 162 Y CA 0.192 58.462 58.100 0.284 0.000 1.163 162 Y CB 0.825 39.581 38.460 0.493 0.000 1.183 162 Y HN 0.911 nan 8.280 nan 0.000 0.424 163 A N 4.397 126.975 122.820 -0.404 0.000 2.869 163 A HA -0.195 4.125 4.320 -0.000 0.000 0.280 163 A C 0.871 178.368 177.584 -0.145 0.000 1.458 163 A CA 1.548 53.385 52.037 -0.334 0.000 0.776 163 A CB -1.915 16.819 19.000 -0.444 0.000 1.028 163 A HN 1.075 nan 8.150 nan 0.000 0.547 164 E N -2.780 117.370 120.200 -0.083 0.000 3.916 164 E HA -0.208 4.142 4.350 -0.000 0.000 0.331 164 E C 0.188 176.742 176.600 -0.077 0.000 0.729 164 E CA 1.891 58.252 56.400 -0.065 0.000 1.222 164 E CB -1.273 28.382 29.700 -0.076 0.000 1.633 164 E HN 0.909 nan 8.360 nan 0.000 0.437 165 K N -0.458 119.890 120.400 -0.086 0.000 2.139 165 K HA 0.470 4.790 4.320 -0.000 0.000 0.243 165 K C 0.750 177.251 176.600 -0.164 0.000 0.983 165 K CA -0.653 55.470 56.287 -0.273 0.000 0.890 165 K CB 0.572 32.730 32.500 -0.569 0.000 1.090 165 K HN 0.087 nan 8.250 nan 0.000 0.445 166 Y N -1.376 118.944 120.300 0.032 0.000 4.936 166 Y HA -0.313 4.237 4.550 -0.000 0.000 0.260 166 Y C 1.356 177.235 175.900 -0.036 0.000 0.928 166 Y CA 0.720 58.822 58.100 0.002 0.000 1.869 166 Y CB -1.470 37.014 38.460 0.040 0.000 1.344 166 Y HN 0.586 nan 8.280 nan 0.000 0.521 167 R N 1.230 121.756 120.500 0.042 0.000 2.120 167 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 167 R C 1.678 177.968 176.300 -0.016 0.000 1.123 167 R CA 1.513 57.616 56.100 0.006 0.000 0.975 167 R CB -0.328 29.956 30.300 -0.027 0.000 0.866 167 R HN 0.634 nan 8.270 nan 0.000 0.446 168 N N 1.019 119.704 118.700 -0.025 0.000 2.461 168 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 168 N C 0.195 175.676 175.510 -0.048 0.000 1.134 168 N CA 0.214 53.247 53.050 -0.030 0.000 0.878 168 N CB 0.011 38.479 38.487 -0.032 0.000 0.972 168 N HN 0.142 nan 8.380 nan 0.000 0.456 169 L N 1.904 123.070 121.223 -0.096 0.000 2.453 169 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 169 L C -0.926 175.788 176.870 -0.260 0.000 1.182 169 L CA -1.149 53.508 54.840 -0.305 0.000 0.858 169 L CB 0.815 42.554 42.059 -0.533 0.000 1.120 169 L HN -0.033 nan 8.230 nan 0.000 0.474 170 P HA -0.042 nan 4.420 nan 0.000 0.245 170 P C -0.443 176.844 177.300 -0.022 0.000 1.212 170 P CA 0.664 63.744 63.100 -0.034 0.000 0.774 170 P CB 0.027 31.762 31.700 0.057 0.000 0.999 171 F N -1.627 118.331 119.950 0.012 0.000 2.675 171 F HA 0.630 5.157 4.527 -0.000 0.000 0.324 171 F C -0.556 175.218 175.800 -0.044 0.000 1.106 171 F CA -2.274 55.687 58.000 -0.064 0.000 0.970 171 F CB 0.370 39.330 39.000 -0.066 0.000 1.385 171 F HN -0.426 nan 8.300 nan 0.000 0.489 172 I N 1.996 122.702 120.570 0.225 0.000 2.307 172 I HA 0.554 4.724 4.170 -0.000 0.000 0.289 172 I C 0.307 176.550 176.117 0.209 0.000 1.021 172 I CA -0.303 61.064 61.300 0.111 0.000 1.224 172 I CB 0.237 38.209 38.000 -0.047 0.000 1.376 172 I HN 0.893 nan 8.210 nan 0.000 0.470 173 G N 5.334 114.273 108.800 0.231 0.000 2.600 173 G HA2 0.641 4.601 3.960 -0.000 0.000 0.303 173 G HA3 0.641 4.601 3.960 -0.000 0.000 0.303 173 G C -1.199 173.739 174.900 0.063 0.000 1.253 173 G CA -0.435 44.778 45.100 0.187 0.000 0.974 173 G HN 0.222 nan 8.290 nan 0.000 0.483 174 V N 1.050 120.993 119.914 0.048 0.000 2.394 174 V HA 0.337 4.457 4.120 -0.000 0.000 0.282 174 V C 0.418 176.549 176.094 0.063 0.000 1.031 174 V CA -0.578 61.756 62.300 0.056 0.000 0.881 174 V CB 1.227 33.087 31.823 0.061 0.000 0.982 174 V HN 0.562 nan 8.190 nan 0.000 0.451 175 L N 4.554 125.842 121.223 0.110 0.000 2.439 175 L HA 0.283 4.623 4.340 -0.000 0.000 0.269 175 L C 0.726 177.648 176.870 0.087 0.000 1.179 175 L CA -0.288 54.591 54.840 0.065 0.000 0.828 175 L CB 0.642 42.767 42.059 0.110 0.000 1.106 175 L HN 0.600 nan 8.230 nan 0.000 0.467 176 K N 4.269 124.642 120.400 -0.045 0.000 2.416 176 K HA 0.047 4.367 4.320 -0.000 0.000 0.283 176 K C -1.725 174.662 176.600 -0.356 0.000 1.037 176 K CA -1.230 54.982 56.287 -0.125 0.000 0.995 176 K CB 0.376 32.813 32.500 -0.105 0.000 0.938 176 K HN 0.305 nan 8.250 nan 0.000 0.475 177 P HA -0.166 nan 4.420 nan 0.000 0.231 177 P C -0.235 176.622 177.300 -0.737 0.000 1.154 177 P CA 1.117 63.630 63.100 -0.978 0.000 0.762 177 P CB 0.180 31.586 31.700 -0.490 0.000 0.790 178 E N -1.450 118.492 120.200 -0.431 0.000 2.489 178 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 178 E C 1.319 177.784 176.600 -0.225 0.000 1.057 178 E CA 0.228 56.468 56.400 -0.266 0.000 0.866 178 E CB -0.131 29.477 29.700 -0.154 0.000 0.916 178 E HN 0.321 nan 8.360 nan 0.000 0.500 179 L N -0.054 120.988 121.223 -0.301 0.000 2.664 179 L HA 0.179 4.519 4.340 -0.000 0.000 0.233 179 L C 0.034 176.816 176.870 -0.148 0.000 1.113 179 L CA -0.243 54.514 54.840 -0.139 0.000 0.896 179 L CB 0.265 42.292 42.059 -0.054 0.000 1.163 179 L HN 0.166 nan 8.230 nan 0.000 0.497 180 Y N 0.000 120.118 120.300 -0.303 0.000 2.660 180 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 180 Y CA 0.000 57.868 58.100 -0.387 0.000 1.940 180 Y CB 0.000 37.877 38.460 -0.971 0.000 1.050 180 Y HN 0.000 nan 8.280 nan 0.000 0.758