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 1gcv_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHWTQEERDE ISKTFQGTDM KTVVTQALDR MFKVYPWTNR YFQKRTDFRS DATA SEQUENCE SIHAGIVVGA LQDAVKHMDD VKTLFKDLSK KHADDLHVDP GSFHLLTDCI DATA SEQUENCE IVELAYLRKD CFTPHIQGIW DKFFEVVIDA ISKQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.722 176.094 -0.620 0.000 1.182 1 V CA 0.000 61.976 62.300 -0.540 0.000 1.235 1 V CB 0.000 31.500 31.823 -0.538 0.000 1.184 2 H N 1.864 120.734 119.070 -0.333 0.000 2.504 2 H HA 0.438 4.993 4.556 -0.000 0.000 0.322 2 H C -1.329 173.830 175.328 -0.281 0.000 1.055 2 H CA -0.448 55.483 56.048 -0.196 0.000 1.231 2 H CB 1.490 31.187 29.762 -0.108 0.000 1.417 2 H HN 0.728 nan 8.280 nan 0.000 0.472 3 W N 2.345 123.685 121.300 0.067 0.000 2.391 3 W HA 0.219 4.878 4.660 -0.001 0.000 0.311 3 W C 0.923 177.443 176.519 0.001 0.000 1.087 3 W CA -0.694 56.655 57.345 0.005 0.000 1.209 3 W CB 1.082 30.521 29.460 -0.035 0.000 1.273 3 W HN 0.513 nan 8.180 nan 0.000 0.482 4 T N -0.205 114.469 114.554 0.200 0.000 2.748 4 T HA -0.049 4.301 4.350 -0.001 0.000 0.304 4 T C 1.179 175.940 174.700 0.102 0.000 1.041 4 T CA -0.037 62.131 62.100 0.114 0.000 1.033 4 T CB 1.101 70.016 68.868 0.079 0.000 0.995 4 T HN 0.422 nan 8.240 nan 0.000 0.536 5 Q N 0.016 119.850 119.800 0.057 0.000 2.167 5 Q HA -0.066 4.274 4.340 -0.001 0.000 0.202 5 Q C 2.186 178.196 176.000 0.017 0.000 0.970 5 Q CA 1.485 57.305 55.803 0.028 0.000 0.855 5 Q CB -0.432 28.316 28.738 0.016 0.000 0.911 5 Q HN 0.884 nan 8.270 nan 0.000 0.438 6 E N 0.406 120.627 120.200 0.035 0.000 2.077 6 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 6 E C 1.550 178.151 176.600 0.001 0.000 0.989 6 E CA 1.001 57.422 56.400 0.034 0.000 0.800 6 E CB 0.249 29.997 29.700 0.079 0.000 0.746 6 E HN 0.487 nan 8.360 nan 0.000 0.452 7 E N 0.037 120.247 120.200 0.017 0.000 2.072 7 E HA -0.125 4.225 4.350 -0.001 0.000 0.190 7 E C 2.265 178.760 176.600 -0.174 0.000 0.982 7 E CA 0.508 56.888 56.400 -0.034 0.000 0.803 7 E CB -0.102 29.705 29.700 0.177 0.000 0.755 7 E HN 0.139 nan 8.360 nan 0.000 0.453 8 R N 1.030 121.452 120.500 -0.129 0.000 2.103 8 R HA -0.165 4.175 4.340 -0.001 0.000 0.242 8 R C 1.802 177.956 176.300 -0.244 0.000 1.142 8 R CA 1.593 57.538 56.100 -0.259 0.000 0.960 8 R CB -0.229 29.981 30.300 -0.150 0.000 0.858 8 R HN 0.202 nan 8.270 nan 0.000 0.439 9 D N 0.110 120.423 120.400 -0.145 0.000 2.123 9 D HA -0.141 4.499 4.640 -0.001 0.000 0.200 9 D C 1.838 178.072 176.300 -0.111 0.000 0.976 9 D CA 0.983 54.919 54.000 -0.107 0.000 0.831 9 D CB -0.168 40.600 40.800 -0.053 0.000 0.974 9 D HN 0.151 nan 8.370 nan 0.000 0.469 10 E N 1.173 121.295 120.200 -0.130 0.000 2.058 10 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 10 E C 2.092 178.585 176.600 -0.179 0.000 0.997 10 E CA 1.065 57.399 56.400 -0.111 0.000 0.801 10 E CB -0.480 29.128 29.700 -0.154 0.000 0.746 10 E HN 0.293 nan 8.360 nan 0.000 0.450 11 I N 0.519 120.817 120.570 -0.454 0.000 2.133 11 I HA -0.274 3.896 4.170 -0.001 0.000 0.238 11 I C 2.549 178.550 176.117 -0.194 0.000 1.074 11 I CA 1.478 62.400 61.300 -0.629 0.000 1.342 11 I CB -0.514 36.816 38.000 -1.117 0.000 1.053 11 I HN 0.188 nan 8.210 nan 0.000 0.404 12 S N 0.619 116.184 115.700 -0.225 0.000 2.368 12 S HA -0.200 4.270 4.470 -0.001 0.000 0.225 12 S C 2.000 176.611 174.600 0.019 0.000 1.030 12 S CA 1.003 59.145 58.200 -0.098 0.000 0.999 12 S CB -0.402 62.705 63.200 -0.155 0.000 0.844 12 S HN 0.202 nan 8.310 nan 0.000 0.459 13 K N 1.324 121.724 120.400 -0.000 0.000 2.097 13 K HA 0.031 4.351 4.320 -0.001 0.000 0.206 13 K C 2.318 178.965 176.600 0.077 0.000 1.049 13 K CA 1.804 58.110 56.287 0.032 0.000 0.933 13 K CB -0.997 31.516 32.500 0.021 0.000 0.717 13 K HN 0.505 nan 8.250 nan 0.000 0.442 14 T N -0.198 114.433 114.554 0.129 0.000 2.770 14 T HA -0.045 4.305 4.350 -0.001 0.000 0.263 14 T C 1.457 176.194 174.700 0.062 0.000 1.039 14 T CA 1.092 63.270 62.100 0.131 0.000 1.142 14 T CB -0.340 68.714 68.868 0.309 0.000 0.868 14 T HN 0.081 nan 8.240 nan 0.000 0.435 15 F N 1.397 121.399 119.950 0.087 0.000 2.408 15 F HA -0.028 4.499 4.527 -0.001 0.000 0.300 15 F C 2.590 178.407 175.800 0.028 0.000 1.090 15 F CA 0.859 58.896 58.000 0.062 0.000 1.427 15 F CB -0.135 38.885 39.000 0.034 0.000 1.070 15 F HN 0.188 nan 8.300 nan 0.000 0.549 16 Q N -0.858 119.042 119.800 0.167 0.000 2.063 16 Q HA 0.058 4.398 4.340 -0.001 0.000 0.194 16 Q C 2.336 178.369 176.000 0.054 0.000 0.974 16 Q CA 1.002 56.861 55.803 0.092 0.000 0.827 16 Q CB -0.548 28.224 28.738 0.057 0.000 0.902 16 Q HN 0.315 nan 8.270 nan 0.000 0.462 17 G N -0.035 108.790 108.800 0.041 0.000 3.026 17 G HA2 0.031 3.991 3.960 -0.001 0.000 0.208 17 G HA3 0.031 3.991 3.960 -0.001 0.000 0.208 17 G C -0.181 174.720 174.900 0.002 0.000 1.169 17 G CA 0.281 45.394 45.100 0.020 0.000 0.788 17 G HN 0.170 nan 8.290 nan 0.000 0.533 18 T N -0.644 113.903 114.554 -0.011 0.000 2.906 18 T HA 0.291 4.641 4.350 -0.001 0.000 0.295 18 T C -1.326 173.341 174.700 -0.056 0.000 1.061 18 T CA -0.665 61.405 62.100 -0.049 0.000 1.000 18 T CB 2.375 71.186 68.868 -0.096 0.000 1.103 18 T HN -0.100 nan 8.240 nan 0.000 0.486 19 D N 2.462 122.827 120.400 -0.058 0.000 2.508 19 D HA 0.122 4.762 4.640 -0.001 0.000 0.224 19 D C 0.995 177.251 176.300 -0.074 0.000 1.171 19 D CA -0.372 53.601 54.000 -0.046 0.000 1.006 19 D CB 0.191 40.969 40.800 -0.037 0.000 1.073 19 D HN 0.255 nan 8.370 nan 0.000 0.513 20 M N 1.821 121.367 119.600 -0.089 0.000 2.394 20 M HA -0.063 4.417 4.480 -0.001 0.000 0.264 20 M C 1.625 177.901 176.300 -0.040 0.000 1.073 20 M CA 0.859 56.080 55.300 -0.132 0.000 1.111 20 M CB -0.267 32.186 32.600 -0.245 0.000 1.401 20 M HN 0.135 nan 8.290 nan 0.000 0.448 21 K N -0.412 119.987 120.400 -0.002 0.000 2.155 21 K HA -0.019 4.300 4.320 -0.001 0.000 0.203 21 K C 1.979 178.572 176.600 -0.011 0.000 1.052 21 K CA 1.258 57.552 56.287 0.013 0.000 0.948 21 K CB -0.212 32.300 32.500 0.020 0.000 0.728 21 K HN 0.212 nan 8.250 nan 0.000 0.448 22 T N -0.055 114.483 114.554 -0.026 0.000 2.896 22 T HA -0.050 4.300 4.350 -0.001 0.000 0.263 22 T C 1.778 176.451 174.700 -0.045 0.000 1.050 22 T CA 0.926 63.007 62.100 -0.032 0.000 1.140 22 T CB -0.073 68.776 68.868 -0.032 0.000 0.877 22 T HN -0.102 nan 8.240 nan 0.000 0.457 23 V N 1.374 121.249 119.914 -0.065 0.000 2.295 23 V HA -0.137 3.983 4.120 -0.001 0.000 0.246 23 V C 2.594 178.644 176.094 -0.074 0.000 1.049 23 V CA 1.458 63.705 62.300 -0.087 0.000 1.024 23 V CB -0.551 31.188 31.823 -0.141 0.000 0.648 23 V HN 0.307 nan 8.190 nan 0.000 0.447 24 V N -0.490 119.396 119.914 -0.047 0.000 2.809 24 V HA -0.191 3.929 4.120 -0.001 0.000 0.256 24 V C 2.461 178.536 176.094 -0.033 0.000 1.080 24 V CA 2.160 64.445 62.300 -0.027 0.000 1.102 24 V CB -0.693 31.147 31.823 0.028 0.000 0.705 24 V HN 0.611 nan 8.190 nan 0.000 0.475 25 T N -0.350 114.186 114.554 -0.030 0.000 2.777 25 T HA -0.214 4.136 4.350 -0.001 0.000 0.266 25 T C 1.926 176.593 174.700 -0.055 0.000 1.040 25 T CA 1.507 63.588 62.100 -0.032 0.000 1.141 25 T CB -0.168 68.682 68.868 -0.029 0.000 0.868 25 T HN 0.542 nan 8.240 nan 0.000 0.444 26 Q N 0.455 120.218 119.800 -0.061 0.000 2.172 26 Q HA 0.114 4.454 4.340 -0.001 0.000 0.200 26 Q C 2.686 178.621 176.000 -0.108 0.000 0.964 26 Q CA 1.099 56.857 55.803 -0.075 0.000 0.855 26 Q CB -0.230 28.470 28.738 -0.065 0.000 0.918 26 Q HN 0.518 nan 8.270 nan 0.000 0.444 27 A N 0.886 123.639 122.820 -0.112 0.000 1.933 27 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 27 A C 2.039 179.503 177.584 -0.199 0.000 1.175 27 A CA 0.994 52.949 52.037 -0.136 0.000 0.628 27 A CB -0.587 18.342 19.000 -0.119 0.000 0.814 27 A HN 0.282 nan 8.150 nan 0.000 0.444 28 L N -0.619 120.473 121.223 -0.218 0.000 2.027 28 L HA -0.182 4.157 4.340 -0.001 0.000 0.206 28 L C 2.110 178.621 176.870 -0.598 0.000 1.074 28 L CA 1.497 56.075 54.840 -0.438 0.000 0.745 28 L CB -0.470 41.430 42.059 -0.265 0.000 0.898 28 L HN 0.313 nan 8.230 nan 0.000 0.433 29 D N -0.576 119.684 120.400 -0.233 0.000 2.144 29 D HA -0.194 4.446 4.640 -0.001 0.000 0.199 29 D C 2.200 178.437 176.300 -0.105 0.000 0.984 29 D CA 0.923 54.887 54.000 -0.059 0.000 0.834 29 D CB -0.058 40.736 40.800 -0.008 0.000 0.955 29 D HN 0.205 nan 8.370 nan 0.000 0.465 30 R N 0.273 120.676 120.500 -0.162 0.000 2.075 30 R HA -0.055 4.285 4.340 -0.001 0.000 0.232 30 R C 2.289 178.470 176.300 -0.199 0.000 1.126 30 R CA 0.942 56.943 56.100 -0.165 0.000 0.963 30 R CB -0.249 29.955 30.300 -0.159 0.000 0.858 30 R HN 0.135 nan 8.270 nan 0.000 0.435 31 M N -0.098 119.359 119.600 -0.239 0.000 2.159 31 M HA -0.129 4.350 4.480 -0.001 0.000 0.263 31 M C 1.034 177.243 176.300 -0.151 0.000 1.063 31 M CA 1.555 56.745 55.300 -0.182 0.000 1.110 31 M CB -0.004 32.457 32.600 -0.231 0.000 1.374 31 M HN 0.126 nan 8.290 nan 0.000 0.411 32 F N 0.705 120.598 119.950 -0.096 0.000 2.293 32 F HA -0.088 4.439 4.527 -0.001 0.000 0.300 32 F C 2.389 178.103 175.800 -0.142 0.000 1.086 32 F CA 1.073 59.009 58.000 -0.106 0.000 1.375 32 F CB -0.887 38.071 39.000 -0.071 0.000 1.045 32 F HN 0.186 nan 8.300 nan 0.000 0.516 33 K N 0.344 120.745 120.400 0.003 0.000 2.168 33 K HA 0.077 4.397 4.320 -0.001 0.000 0.201 33 K C 1.848 178.333 176.600 -0.192 0.000 1.049 33 K CA 0.933 57.175 56.287 -0.074 0.000 0.974 33 K CB -0.549 31.907 32.500 -0.075 0.000 0.792 33 K HN 0.041 nan 8.250 nan 0.000 0.463 34 V N 0.237 119.942 119.914 -0.348 0.000 2.453 34 V HA -0.088 4.031 4.120 -0.001 0.000 0.247 34 V C 0.350 175.961 176.094 -0.805 0.000 1.048 34 V CA 1.142 63.075 62.300 -0.612 0.000 1.049 34 V CB -0.511 30.774 31.823 -0.897 0.000 0.672 34 V HN 0.150 nan 8.190 nan 0.000 0.457 35 Y N 0.272 120.331 120.300 -0.401 0.000 2.747 35 Y HA 0.397 4.947 4.550 -0.001 0.000 0.362 35 Y C -1.577 173.793 175.900 -0.883 0.000 1.026 35 Y CA -3.339 54.170 58.100 -0.986 0.000 1.135 35 Y CB -0.008 37.780 38.460 -1.121 0.000 1.175 35 Y HN 0.148 nan 8.280 nan 0.000 0.643 36 P HA -0.241 nan 4.420 nan 0.000 0.218 36 P C 1.179 178.476 177.300 -0.005 0.000 1.147 36 P CA 1.931 64.982 63.100 -0.082 0.000 0.827 36 P CB -0.064 31.659 31.700 0.038 0.000 0.778 37 W N 0.841 122.197 121.300 0.093 0.000 2.525 37 W HA -0.023 4.636 4.660 -0.001 0.000 0.259 37 W C 1.532 178.072 176.519 0.034 0.000 1.253 37 W CA 1.408 58.771 57.345 0.030 0.000 1.262 37 W CB -2.364 27.103 29.460 0.013 0.000 1.122 37 W HN -0.049 nan 8.180 nan 0.000 0.607 38 T N -2.280 112.198 114.554 -0.125 0.000 3.072 38 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 38 T C 1.460 176.356 174.700 0.328 0.000 1.127 38 T CA 1.044 63.250 62.100 0.176 0.000 1.107 38 T CB -0.662 68.309 68.868 0.171 0.000 0.910 38 T HN 0.251 nan 8.240 nan 0.000 0.513 39 N N 2.079 120.857 118.700 0.130 0.000 2.396 39 N HA -0.066 4.674 4.740 -0.001 0.000 0.180 39 N C 2.145 177.605 175.510 -0.082 0.000 1.028 39 N CA 0.965 53.990 53.050 -0.040 0.000 0.893 39 N CB -0.279 38.112 38.487 -0.159 0.000 0.967 39 N HN 0.725 nan 8.380 nan 0.000 0.440 40 R N 0.367 120.758 120.500 -0.180 0.000 2.139 40 R HA -0.160 4.180 4.340 -0.001 0.000 0.243 40 R C 1.071 177.117 176.300 -0.424 0.000 1.145 40 R CA 1.390 57.296 56.100 -0.324 0.000 0.976 40 R CB -0.761 29.288 30.300 -0.418 0.000 0.866 40 R HN 0.219 nan 8.270 nan 0.000 0.449 41 Y N -0.211 119.902 120.300 -0.313 0.000 2.571 41 Y HA 0.052 4.602 4.550 -0.001 0.000 0.294 41 Y C 0.862 176.217 175.900 -0.907 0.000 1.141 41 Y CA 0.565 58.283 58.100 -0.636 0.000 1.308 41 Y CB 0.065 37.996 38.460 -0.881 0.000 1.002 41 Y HN 0.041 nan 8.280 nan 0.000 0.551 42 F N -1.068 118.737 119.950 -0.242 0.000 2.746 42 F HA 0.119 4.645 4.527 -0.001 0.000 0.320 42 F C 2.030 177.650 175.800 -0.300 0.000 1.097 42 F CA -0.426 57.314 58.000 -0.434 0.000 1.195 42 F CB -0.293 38.112 39.000 -0.992 0.000 1.056 42 F HN -0.010 nan 8.300 nan 0.000 0.562 43 Q N 1.171 120.913 119.800 -0.097 0.000 2.291 43 Q HA -0.166 4.174 4.340 -0.001 0.000 0.206 43 Q C 1.356 177.328 176.000 -0.046 0.000 0.976 43 Q CA 1.645 57.402 55.803 -0.078 0.000 0.875 43 Q CB -0.171 28.512 28.738 -0.091 0.000 0.927 43 Q HN 0.353 nan 8.270 nan 0.000 0.450 44 K N 0.307 120.680 120.400 -0.046 0.000 2.353 44 K HA 0.145 4.465 4.320 -0.001 0.000 0.195 44 K C 0.295 176.901 176.600 0.009 0.000 1.031 44 K CA -0.258 56.017 56.287 -0.020 0.000 1.079 44 K CB 0.578 33.062 32.500 -0.027 0.000 0.857 44 K HN 0.004 nan 8.250 nan 0.000 0.535 45 R N 1.356 121.872 120.500 0.026 0.000 2.612 45 R HA 0.001 4.340 4.340 -0.001 0.000 0.273 45 R C 0.919 177.294 176.300 0.125 0.000 1.376 45 R CA 0.170 56.324 56.100 0.090 0.000 1.171 45 R CB 0.133 30.521 30.300 0.146 0.000 1.151 45 R HN -0.051 nan 8.270 nan 0.000 0.560 46 T N 1.336 115.941 114.554 0.086 0.000 2.822 46 T HA -0.162 4.188 4.350 -0.001 0.000 0.270 46 T C 0.873 175.630 174.700 0.095 0.000 1.064 46 T CA 1.949 64.094 62.100 0.076 0.000 1.131 46 T CB -0.060 68.837 68.868 0.048 0.000 0.858 46 T HN 0.778 nan 8.240 nan 0.000 0.483 47 D N -0.494 119.976 120.400 0.117 0.000 2.427 47 D HA 0.050 4.690 4.640 -0.001 0.000 0.224 47 D C 0.216 176.596 176.300 0.133 0.000 1.157 47 D CA -0.623 53.437 54.000 0.100 0.000 0.828 47 D CB -0.673 40.172 40.800 0.076 0.000 0.974 47 D HN 0.453 nan 8.370 nan 0.000 0.498 48 F N 2.654 122.624 119.950 0.034 0.000 2.529 48 F HA 0.178 4.704 4.527 -0.001 0.000 0.365 48 F C 0.511 176.309 175.800 -0.003 0.000 1.102 48 F CA -0.447 57.570 58.000 0.029 0.000 1.271 48 F CB 0.668 39.681 39.000 0.021 0.000 1.120 48 F HN -0.130 nan 8.300 nan 0.000 0.579 49 R N 3.990 123.933 120.500 -0.927 0.000 2.538 49 R HA 0.330 4.670 4.340 -0.001 0.000 0.292 49 R C -0.137 175.607 176.300 -0.926 0.000 1.008 49 R CA -0.522 55.178 56.100 -0.667 0.000 0.896 49 R CB 1.750 31.872 30.300 -0.298 0.000 1.187 49 R HN 0.691 nan 8.270 nan 0.000 0.440 50 S N 1.286 116.640 115.700 -0.576 0.000 2.368 50 S HA -0.198 4.272 4.470 -0.001 0.000 0.225 50 S C 1.674 176.184 174.600 -0.149 0.000 1.030 50 S CA 1.950 59.980 58.200 -0.283 0.000 0.999 50 S CB -0.184 62.996 63.200 -0.033 0.000 0.844 50 S HN 0.817 nan 8.310 nan 0.000 0.459 51 S N 1.113 116.733 115.700 -0.133 0.000 2.402 51 S HA 0.024 4.494 4.470 -0.001 0.000 0.229 51 S C 1.774 176.337 174.600 -0.062 0.000 1.021 51 S CA 0.711 58.867 58.200 -0.073 0.000 0.974 51 S CB -0.511 62.651 63.200 -0.062 0.000 0.800 51 S HN 0.470 nan 8.310 nan 0.000 0.484 52 I N 0.921 121.432 120.570 -0.099 0.000 2.193 52 I HA -0.098 4.072 4.170 -0.001 0.000 0.240 52 I C 2.748 178.861 176.117 -0.007 0.000 1.084 52 I CA 1.687 62.954 61.300 -0.056 0.000 1.365 52 I CB -0.440 37.517 38.000 -0.073 0.000 1.064 52 I HN 0.373 nan 8.210 nan 0.000 0.410 53 H N 0.973 119.979 119.070 -0.105 0.000 2.387 53 H HA -0.159 4.396 4.556 -0.001 0.000 0.299 53 H C 2.109 177.477 175.328 0.067 0.000 1.099 53 H CA 1.713 57.787 56.048 0.044 0.000 1.315 53 H CB 0.035 29.886 29.762 0.149 0.000 1.380 53 H HN 0.336 nan 8.280 nan 0.000 0.513 54 A N -0.272 122.572 122.820 0.040 0.000 1.902 54 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 54 A C 2.698 180.283 177.584 0.001 0.000 1.181 54 A CA 1.416 53.464 52.037 0.018 0.000 0.623 54 A CB -1.275 17.739 19.000 0.023 0.000 0.818 54 A HN 0.588 nan 8.150 nan 0.000 0.443 55 G N -0.196 108.602 108.800 -0.002 0.000 2.422 55 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.218 55 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.218 55 G C 1.508 176.413 174.900 0.008 0.000 1.146 55 G CA 1.090 46.199 45.100 0.015 0.000 0.769 55 G HN 0.475 nan 8.290 nan 0.000 0.547 56 I N 0.144 120.691 120.570 -0.039 0.000 2.286 56 I HA -0.110 4.060 4.170 -0.001 0.000 0.245 56 I C 2.718 178.798 176.117 -0.061 0.000 1.104 56 I CA 0.354 61.620 61.300 -0.057 0.000 1.397 56 I CB -0.015 37.926 38.000 -0.099 0.000 1.072 56 I HN 0.025 nan 8.210 nan 0.000 0.417 57 V N 0.207 120.059 119.914 -0.104 0.000 2.358 57 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 57 V C 2.370 178.522 176.094 0.098 0.000 1.047 57 V CA 1.409 63.693 62.300 -0.025 0.000 1.035 57 V CB -0.269 31.544 31.823 -0.016 0.000 0.658 57 V HN 0.226 nan 8.190 nan 0.000 0.452 58 V N 0.974 120.965 119.914 0.128 0.000 2.490 58 V HA -0.163 3.956 4.120 -0.001 0.000 0.250 58 V C 2.594 178.814 176.094 0.211 0.000 1.061 58 V CA 1.949 64.397 62.300 0.246 0.000 1.064 58 V CB -1.351 30.606 31.823 0.222 0.000 0.670 58 V HN 0.616 nan 8.190 nan 0.000 0.461 59 G N -0.097 108.774 108.800 0.118 0.000 2.446 59 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 59 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 59 G C 1.755 176.710 174.900 0.092 0.000 1.168 59 G CA 1.056 46.208 45.100 0.088 0.000 0.771 59 G HN 0.607 nan 8.290 nan 0.000 0.551 60 A N 0.320 123.192 122.820 0.086 0.000 1.930 60 A HA 0.181 4.500 4.320 -0.001 0.000 0.217 60 A C 2.432 180.182 177.584 0.277 0.000 1.175 60 A CA 1.080 53.183 52.037 0.109 0.000 0.627 60 A CB -0.321 18.630 19.000 -0.082 0.000 0.815 60 A HN 0.354 nan 8.150 nan 0.000 0.443 61 L N -1.309 120.069 121.223 0.259 0.000 2.093 61 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 61 L C 2.841 179.638 176.870 -0.122 0.000 1.085 61 L CA 1.590 56.586 54.840 0.261 0.000 0.755 61 L CB -0.483 41.872 42.059 0.494 0.000 0.904 61 L HN 0.466 nan 8.230 nan 0.000 0.435 62 Q N -0.231 119.457 119.800 -0.185 0.000 2.124 62 Q HA -0.245 4.095 4.340 -0.001 0.000 0.202 62 Q C 1.765 177.679 176.000 -0.142 0.000 0.977 62 Q CA 1.743 57.346 55.803 -0.334 0.000 0.850 62 Q CB 0.072 28.771 28.738 -0.066 0.000 0.901 62 Q HN 0.313 nan 8.270 nan 0.000 0.429 63 D N -0.887 119.532 120.400 0.033 0.000 2.183 63 D HA -0.053 4.587 4.640 -0.001 0.000 0.203 63 D C 1.475 177.894 176.300 0.199 0.000 0.969 63 D CA 1.055 55.148 54.000 0.154 0.000 0.842 63 D CB 0.022 40.944 40.800 0.202 0.000 0.957 63 D HN 0.315 nan 8.370 nan 0.000 0.484 64 A N -0.298 122.598 122.820 0.125 0.000 1.968 64 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 64 A C 2.356 179.927 177.584 -0.022 0.000 1.169 64 A CA 1.001 53.034 52.037 -0.005 0.000 0.638 64 A CB -0.363 18.584 19.000 -0.089 0.000 0.812 64 A HN 0.180 nan 8.150 nan 0.000 0.446 65 V N -0.133 119.706 119.914 -0.126 0.000 2.488 65 V HA -0.174 3.945 4.120 -0.001 0.000 0.246 65 V C 2.327 178.258 176.094 -0.272 0.000 1.046 65 V CA 2.008 64.125 62.300 -0.306 0.000 1.053 65 V CB -0.559 30.929 31.823 -0.558 0.000 0.679 65 V HN 0.497 nan 8.190 nan 0.000 0.458 66 K N -0.374 119.894 120.400 -0.220 0.000 2.097 66 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 66 K C 0.911 177.256 176.600 -0.425 0.000 1.049 66 K CA 1.312 57.410 56.287 -0.315 0.000 0.933 66 K CB -0.088 32.213 32.500 -0.332 0.000 0.717 66 K HN 0.610 nan 8.250 nan 0.000 0.442 67 H N -0.784 118.224 119.070 -0.104 0.000 2.507 67 H HA 0.206 4.762 4.556 -0.001 0.000 0.281 67 H C 0.588 175.854 175.328 -0.102 0.000 1.160 67 H CA -0.207 55.791 56.048 -0.083 0.000 0.981 67 H CB 0.278 30.006 29.762 -0.055 0.000 1.665 67 H HN 0.012 nan 8.280 nan 0.000 0.554 68 M N 0.112 119.658 119.600 -0.090 0.000 2.435 68 M HA -0.170 4.310 4.480 -0.001 0.000 0.262 68 M C 0.784 177.104 176.300 0.034 0.000 1.065 68 M CA 1.376 56.590 55.300 -0.144 0.000 1.076 68 M CB 0.236 32.545 32.600 -0.485 0.000 1.403 68 M HN 0.336 nan 8.290 nan 0.000 0.454 69 D N -0.200 120.235 120.400 0.059 0.000 2.289 69 D HA -0.032 4.607 4.640 -0.001 0.000 0.207 69 D C 0.036 176.392 176.300 0.093 0.000 0.966 69 D CA 0.974 55.051 54.000 0.128 0.000 0.868 69 D CB 0.221 41.075 40.800 0.089 0.000 0.943 69 D HN 0.220 nan 8.370 nan 0.000 0.514 70 D N -0.592 119.844 120.400 0.061 0.000 2.968 70 D HA 0.068 4.707 4.640 -0.001 0.000 0.301 70 D C 1.044 177.318 176.300 -0.044 0.000 1.226 70 D CA -0.111 53.899 54.000 0.016 0.000 0.746 70 D CB 0.409 41.223 40.800 0.024 0.000 1.278 70 D HN -0.250 nan 8.370 nan 0.000 0.544 71 V N 0.990 120.841 119.914 -0.105 0.000 2.427 71 V HA -0.179 3.941 4.120 -0.001 0.000 0.248 71 V C 2.529 178.454 176.094 -0.282 0.000 1.051 71 V CA 1.327 63.437 62.300 -0.317 0.000 1.048 71 V CB -0.289 31.257 31.823 -0.462 0.000 0.666 71 V HN 0.319 nan 8.190 nan 0.000 0.456 72 K N 0.030 120.346 120.400 -0.141 0.000 2.020 72 K HA -0.223 4.097 4.320 -0.001 0.000 0.212 72 K C 2.307 178.907 176.600 -0.000 0.000 1.050 72 K CA 2.253 58.508 56.287 -0.054 0.000 0.929 72 K CB -0.404 32.079 32.500 -0.028 0.000 0.714 72 K HN 0.496 nan 8.250 nan 0.000 0.443 73 T N 1.564 116.111 114.554 -0.011 0.000 2.708 73 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 73 T C 1.672 176.381 174.700 0.016 0.000 1.037 73 T CA 1.207 63.310 62.100 0.006 0.000 1.146 73 T CB -0.211 68.653 68.868 -0.007 0.000 0.865 73 T HN 0.133 nan 8.240 nan 0.000 0.435 74 L N 0.537 121.752 121.223 -0.014 0.000 2.012 74 L HA 0.052 4.392 4.340 -0.001 0.000 0.210 74 L C 1.762 178.774 176.870 0.237 0.000 1.073 74 L CA 1.755 56.606 54.840 0.017 0.000 0.748 74 L CB -0.704 41.309 42.059 -0.076 0.000 0.891 74 L HN 0.328 nan 8.230 nan 0.000 0.431 75 F N -0.836 119.079 119.950 -0.057 0.000 2.811 75 F HA -0.034 4.493 4.527 -0.000 0.000 0.301 75 F C 2.225 178.008 175.800 -0.029 0.000 1.151 75 F CA -0.216 57.755 58.000 -0.048 0.000 1.412 75 F CB -0.079 38.879 39.000 -0.070 0.000 1.113 75 F HN 0.144 nan 8.300 nan 0.000 0.579 76 K N 1.060 121.551 120.400 0.151 0.000 2.020 76 K HA -0.269 4.051 4.320 -0.001 0.000 0.212 76 K C 1.279 177.912 176.600 0.054 0.000 1.050 76 K CA 2.315 58.655 56.287 0.089 0.000 0.929 76 K CB -0.221 32.318 32.500 0.066 0.000 0.714 76 K HN 0.200 nan 8.250 nan 0.000 0.443 77 D N 0.105 120.526 120.400 0.035 0.000 2.144 77 D HA -0.132 4.508 4.640 -0.001 0.000 0.200 77 D C 1.769 178.065 176.300 -0.007 0.000 0.978 77 D CA 0.515 54.520 54.000 0.008 0.000 0.833 77 D CB 0.060 40.859 40.800 -0.001 0.000 0.961 77 D HN 0.075 nan 8.370 nan 0.000 0.470 78 L N -0.024 121.180 121.223 -0.032 0.000 2.083 78 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 78 L C 2.132 179.040 176.870 0.063 0.000 1.083 78 L CA 1.500 56.310 54.840 -0.048 0.000 0.752 78 L CB -0.825 41.056 42.059 -0.297 0.000 0.899 78 L HN -0.053 nan 8.230 nan 0.000 0.433 79 S N -0.899 114.809 115.700 0.015 0.000 2.368 79 S HA -0.204 4.266 4.470 -0.001 0.000 0.224 79 S C 2.078 176.671 174.600 -0.012 0.000 1.029 79 S CA 1.394 59.621 58.200 0.044 0.000 0.988 79 S CB -0.188 63.052 63.200 0.067 0.000 0.838 79 S HN 0.522 nan 8.310 nan 0.000 0.462 80 K N 0.626 121.005 120.400 -0.035 0.000 2.148 80 K HA -0.005 4.314 4.320 -0.001 0.000 0.204 80 K C 2.380 178.920 176.600 -0.100 0.000 1.050 80 K CA 0.800 57.033 56.287 -0.089 0.000 0.942 80 K CB -0.078 32.401 32.500 -0.035 0.000 0.724 80 K HN 0.192 nan 8.250 nan 0.000 0.446 81 K N 0.440 120.811 120.400 -0.048 0.000 2.026 81 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 81 K C 1.975 178.489 176.600 -0.144 0.000 1.048 81 K CA 1.642 57.871 56.287 -0.098 0.000 0.929 81 K CB -0.144 32.300 32.500 -0.094 0.000 0.713 81 K HN 0.260 nan 8.250 nan 0.000 0.439 82 H N -0.268 118.751 119.070 -0.084 0.000 2.423 82 H HA -0.029 4.526 4.556 -0.001 0.000 0.297 82 H C 1.806 177.068 175.328 -0.110 0.000 1.075 82 H CA 1.525 57.573 56.048 0.000 0.000 1.342 82 H CB 0.056 29.977 29.762 0.265 0.000 1.395 82 H HN 0.298 nan 8.280 nan 0.000 0.530 83 A N 0.483 123.118 122.820 -0.308 0.000 1.843 83 A HA -0.110 4.209 4.320 -0.001 0.000 0.213 83 A C 1.706 179.156 177.584 -0.223 0.000 1.202 83 A CA 1.677 53.298 52.037 -0.695 0.000 0.607 83 A CB -0.119 18.147 19.000 -1.224 0.000 0.847 83 A HN 0.285 nan 8.150 nan 0.000 0.445 84 D N -0.112 120.167 120.400 -0.202 0.000 2.162 84 D HA -0.046 4.593 4.640 -0.001 0.000 0.205 84 D C 1.038 177.149 176.300 -0.314 0.000 0.964 84 D CA 1.229 55.160 54.000 -0.116 0.000 0.847 84 D CB -0.284 40.472 40.800 -0.074 0.000 0.988 84 D HN 0.380 nan 8.370 nan 0.000 0.480 85 D N 0.147 120.334 120.400 -0.355 0.000 2.269 85 D HA 0.063 4.703 4.640 -0.001 0.000 0.220 85 D C 2.297 178.258 176.300 -0.566 0.000 0.962 85 D CA 0.300 54.056 54.000 -0.408 0.000 0.884 85 D CB -0.136 40.528 40.800 -0.227 0.000 1.023 85 D HN 0.158 nan 8.370 nan 0.000 0.484 86 L N -0.390 120.578 121.223 -0.424 0.000 2.341 86 L HA 0.105 4.444 4.340 -0.001 0.000 0.214 86 L C -0.082 176.684 176.870 -0.174 0.000 1.115 86 L CA 0.289 54.945 54.840 -0.308 0.000 0.820 86 L CB -0.672 41.202 42.059 -0.307 0.000 0.944 86 L HN 0.161 nan 8.230 nan 0.000 0.452 87 H N -1.572 117.495 119.070 -0.004 0.000 2.692 87 H HA -0.116 4.439 4.556 -0.001 0.000 0.316 87 H C -0.381 175.020 175.328 0.121 0.000 1.176 87 H CA -0.400 55.690 56.048 0.069 0.000 1.142 87 H CB -1.775 28.030 29.762 0.072 0.000 1.475 87 H HN 0.048 nan 8.280 nan 0.000 0.423 88 V N 1.105 121.087 119.914 0.114 0.000 2.498 88 V HA 0.020 4.139 4.120 -0.001 0.000 0.279 88 V C 0.909 176.988 176.094 -0.024 0.000 1.048 88 V CA -0.410 61.776 62.300 -0.189 0.000 0.967 88 V CB 1.503 33.127 31.823 -0.332 0.000 0.988 88 V HN 0.376 nan 8.190 nan 0.000 0.473 89 D N 8.112 128.512 120.400 0.000 0.000 2.412 89 D HA 0.050 4.690 4.640 -0.001 0.000 0.257 89 D C -1.146 174.877 176.300 -0.462 0.000 1.217 89 D CA -1.558 52.397 54.000 -0.074 0.000 0.897 89 D CB 1.668 42.506 40.800 0.064 0.000 1.132 89 D HN 0.284 nan 8.370 nan 0.000 0.493 90 P HA -0.063 nan 4.420 nan 0.000 0.222 90 P C 1.183 178.228 177.300 -0.425 0.000 1.147 90 P CA 0.628 63.235 63.100 -0.822 0.000 0.790 90 P CB 0.146 31.346 31.700 -0.833 0.000 0.780 91 G N -0.332 108.321 108.800 -0.245 0.000 2.679 91 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.212 91 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.212 91 G C 1.405 176.296 174.900 -0.015 0.000 1.137 91 G CA 0.221 45.294 45.100 -0.046 0.000 0.787 91 G HN 0.237 nan 8.290 nan 0.000 0.534 92 S N -0.209 115.378 115.700 -0.188 0.000 2.517 92 S HA 0.197 4.667 4.470 -0.001 0.000 0.214 92 S C 1.651 176.131 174.600 -0.199 0.000 0.991 92 S CA -0.489 57.616 58.200 -0.158 0.000 0.906 92 S CB -0.189 62.989 63.200 -0.037 0.000 0.789 92 S HN 0.436 nan 8.310 nan 0.000 0.513 93 F N 1.964 121.886 119.950 -0.046 0.000 2.091 93 F HA -0.249 4.277 4.527 -0.001 0.000 0.299 93 F C 2.514 178.274 175.800 -0.068 0.000 1.103 93 F CA 1.702 59.671 58.000 -0.051 0.000 1.228 93 F CB -0.506 38.477 39.000 -0.029 0.000 0.984 93 F HN 0.448 nan 8.300 nan 0.000 0.477 94 H N -0.443 118.695 119.070 0.113 0.000 2.521 94 H HA -0.049 4.507 4.556 -0.001 0.000 0.286 94 H C 1.708 177.000 175.328 -0.060 0.000 1.034 94 H CA 1.268 57.332 56.048 0.026 0.000 1.278 94 H CB -0.721 29.062 29.762 0.034 0.000 1.386 94 H HN 0.288 nan 8.280 nan 0.000 0.567 95 L N -0.386 120.424 121.223 -0.688 0.000 2.141 95 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 95 L C 2.321 179.048 176.870 -0.239 0.000 1.094 95 L CA 0.853 55.296 54.840 -0.662 0.000 0.763 95 L CB -0.319 41.249 42.059 -0.817 0.000 0.908 95 L HN 0.342 nan 8.230 nan 0.000 0.437 96 L N -0.175 120.950 121.223 -0.163 0.000 2.068 96 L HA -0.111 4.229 4.340 -0.001 0.000 0.204 96 L C 2.715 179.474 176.870 -0.186 0.000 1.076 96 L CA 2.297 57.065 54.840 -0.120 0.000 0.753 96 L CB -0.812 41.217 42.059 -0.050 0.000 0.910 96 L HN 0.343 nan 8.230 nan 0.000 0.439 97 T N -3.873 110.529 114.554 -0.252 0.000 2.833 97 T HA -0.165 4.185 4.350 -0.001 0.000 0.269 97 T C 1.641 176.150 174.700 -0.319 0.000 1.054 97 T CA 1.366 63.118 62.100 -0.580 0.000 1.135 97 T CB -0.662 67.831 68.868 -0.624 0.000 0.869 97 T HN 0.297 nan 8.240 nan 0.000 0.466 98 D N 0.527 120.878 120.400 -0.081 0.000 2.178 98 D HA 0.012 4.652 4.640 -0.001 0.000 0.202 98 D C 2.127 178.442 176.300 0.026 0.000 0.974 98 D CA 0.563 54.595 54.000 0.054 0.000 0.841 98 D CB -0.564 40.314 40.800 0.130 0.000 0.953 98 D HN 0.470 nan 8.370 nan 0.000 0.478 99 C N 0.103 119.390 119.300 -0.021 0.000 2.464 99 C HA 0.125 4.584 4.460 -0.001 0.000 0.278 99 C C 2.725 177.657 174.990 -0.097 0.000 1.375 99 C CA -0.286 58.708 59.018 -0.041 0.000 1.761 99 C CB -0.748 26.962 27.740 -0.050 0.000 1.944 99 C HN 0.328 nan 8.230 nan 0.000 0.509 100 I N 0.580 121.066 120.570 -0.140 0.000 2.353 100 I HA -0.154 4.015 4.170 -0.001 0.000 0.248 100 I C 2.252 178.293 176.117 -0.127 0.000 1.119 100 I CA 1.572 62.785 61.300 -0.145 0.000 1.417 100 I CB -0.241 37.644 38.000 -0.191 0.000 1.078 100 I HN 0.278 nan 8.210 nan 0.000 0.421 101 I N -0.119 120.427 120.570 -0.040 0.000 2.315 101 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 101 I C 2.424 178.430 176.117 -0.186 0.000 1.117 101 I CA 1.023 62.315 61.300 -0.014 0.000 1.404 101 I CB -0.118 38.032 38.000 0.249 0.000 1.071 101 I HN 0.004 nan 8.210 nan 0.000 0.419 102 V N 0.428 120.285 119.914 -0.095 0.000 2.427 102 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 102 V C 2.419 178.430 176.094 -0.137 0.000 1.051 102 V CA 1.584 63.829 62.300 -0.092 0.000 1.048 102 V CB -0.525 31.269 31.823 -0.048 0.000 0.666 102 V HN 0.387 nan 8.190 nan 0.000 0.456 103 E N -0.109 119.997 120.200 -0.157 0.000 2.107 103 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 103 E C 2.226 178.693 176.600 -0.222 0.000 0.982 103 E CA 0.871 57.196 56.400 -0.125 0.000 0.809 103 E CB -0.195 29.430 29.700 -0.124 0.000 0.756 103 E HN 0.492 nan 8.360 nan 0.000 0.459 104 L N 0.415 121.381 121.223 -0.430 0.000 2.093 104 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 104 L C 2.453 178.816 176.870 -0.846 0.000 1.085 104 L CA 1.106 55.543 54.840 -0.671 0.000 0.755 104 L CB -0.388 41.091 42.059 -0.967 0.000 0.904 104 L HN 0.065 nan 8.230 nan 0.000 0.435 105 A N -0.929 121.311 122.820 -0.967 0.000 1.897 105 A HA -0.275 4.045 4.320 -0.001 0.000 0.215 105 A C 2.150 179.622 177.584 -0.187 0.000 1.181 105 A CA 1.271 52.927 52.037 -0.634 0.000 0.620 105 A CB -0.821 17.998 19.000 -0.303 0.000 0.821 105 A HN 0.502 nan 8.150 nan 0.000 0.443 106 Y N -0.412 119.749 120.300 -0.232 0.000 2.352 106 Y HA -0.063 4.487 4.550 -0.001 0.000 0.292 106 Y C 1.920 177.745 175.900 -0.124 0.000 1.136 106 Y CA 1.462 59.481 58.100 -0.134 0.000 1.227 106 Y CB 0.001 38.388 38.460 -0.122 0.000 0.991 106 Y HN 0.278 nan 8.280 nan 0.000 0.545 107 L N 0.654 121.721 121.223 -0.261 0.000 2.049 107 L HA -0.005 4.334 4.340 -0.001 0.000 0.203 107 L C 2.007 178.741 176.870 -0.226 0.000 1.074 107 L CA 1.681 56.354 54.840 -0.278 0.000 0.749 107 L CB -0.433 41.508 42.059 -0.197 0.000 0.907 107 L HN -0.025 nan 8.230 nan 0.000 0.439 108 R N -0.423 119.976 120.500 -0.168 0.000 2.313 108 R HA 0.039 4.379 4.340 -0.001 0.000 0.199 108 R C 0.791 177.082 176.300 -0.015 0.000 0.958 108 R CA -0.030 56.040 56.100 -0.050 0.000 1.047 108 R CB -0.013 30.329 30.300 0.071 0.000 0.955 108 R HN 0.243 nan 8.270 nan 0.000 0.481 109 K N 0.555 120.914 120.400 -0.069 0.000 1.691 109 K HA -0.287 4.032 4.320 -0.001 0.000 0.123 109 K C 0.643 177.279 176.600 0.060 0.000 1.045 109 K CA 2.330 58.599 56.287 -0.030 0.000 0.330 109 K CB -1.369 31.089 32.500 -0.070 0.000 0.652 109 K HN 0.378 nan 8.250 nan 0.000 0.869 110 D N 0.572 120.999 120.400 0.045 0.000 2.371 110 D HA -0.030 4.609 4.640 -0.001 0.000 0.221 110 D C 1.701 178.052 176.300 0.084 0.000 0.986 110 D CA 0.867 54.906 54.000 0.065 0.000 0.899 110 D CB -0.417 40.407 40.800 0.040 0.000 0.902 110 D HN 0.286 nan 8.370 nan 0.000 0.530 111 C N 0.230 119.588 119.300 0.095 0.000 2.514 111 C HA 0.070 4.530 4.460 -0.001 0.000 0.271 111 C C 0.853 175.946 174.990 0.172 0.000 1.399 111 C CA -0.500 58.583 59.018 0.108 0.000 1.765 111 C CB -1.523 26.270 27.740 0.089 0.000 1.893 111 C HN 0.184 nan 8.230 nan 0.000 0.531 112 F N 3.105 123.076 119.950 0.035 0.000 2.605 112 F HA 0.241 4.767 4.527 -0.000 0.000 0.352 112 F C 1.243 177.089 175.800 0.077 0.000 1.236 112 F CA -0.559 57.474 58.000 0.055 0.000 1.267 112 F CB -0.245 38.768 39.000 0.021 0.000 1.632 112 F HN 0.154 nan 8.300 nan 0.000 0.639 113 T N 2.150 116.667 114.554 -0.062 0.000 2.828 113 T HA 0.239 4.589 4.350 -0.001 0.000 0.290 113 T C -1.615 173.016 174.700 -0.115 0.000 1.019 113 T CA -1.582 60.498 62.100 -0.032 0.000 1.031 113 T CB 1.287 70.174 68.868 0.031 0.000 1.001 113 T HN 0.193 nan 8.240 nan 0.000 0.531 114 P HA -0.202 nan 4.420 nan 0.000 0.216 114 P C 1.420 178.710 177.300 -0.016 0.000 1.150 114 P CA 1.296 64.390 63.100 -0.010 0.000 0.843 114 P CB -0.212 31.512 31.700 0.039 0.000 0.787 115 H N -0.450 118.581 119.070 -0.065 0.000 2.357 115 H HA -0.066 4.489 4.556 -0.000 0.000 0.301 115 H C 1.733 177.018 175.328 -0.072 0.000 1.082 115 H CA 1.080 57.099 56.048 -0.049 0.000 1.342 115 H CB -0.233 29.510 29.762 -0.031 0.000 1.389 115 H HN -0.058 nan 8.280 nan 0.000 0.511 116 I N 1.535 121.974 120.570 -0.218 0.000 2.252 116 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 116 I C 2.708 178.646 176.117 -0.298 0.000 1.102 116 I CA 1.089 62.231 61.300 -0.264 0.000 1.385 116 I CB -1.198 36.694 38.000 -0.181 0.000 1.064 116 I HN 0.427 nan 8.210 nan 0.000 0.414 117 Q N 0.813 120.301 119.800 -0.519 0.000 2.124 117 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 117 Q C 2.152 178.168 176.000 0.026 0.000 0.977 117 Q CA 1.861 57.458 55.803 -0.344 0.000 0.850 117 Q CB -0.247 28.349 28.738 -0.237 0.000 0.901 117 Q HN 0.511 nan 8.270 nan 0.000 0.429 118 G N 0.928 109.692 108.800 -0.059 0.000 2.432 118 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.219 118 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.219 118 G C 1.378 176.271 174.900 -0.012 0.000 1.135 118 G CA 0.701 45.792 45.100 -0.015 0.000 0.767 118 G HN 0.355 nan 8.290 nan 0.000 0.550 119 I N -0.968 119.540 120.570 -0.104 0.000 2.202 119 I HA -0.144 4.025 4.170 -0.001 0.000 0.242 119 I C 2.556 178.625 176.117 -0.081 0.000 1.091 119 I CA 1.013 62.231 61.300 -0.137 0.000 1.368 119 I CB -0.219 37.597 38.000 -0.306 0.000 1.058 119 I HN 0.243 nan 8.210 nan 0.000 0.410 120 W N 1.170 122.518 121.300 0.080 0.000 2.388 120 W HA -0.206 4.454 4.660 -0.001 0.000 0.294 120 W C 2.243 178.898 176.519 0.227 0.000 1.212 120 W CA 1.461 58.893 57.345 0.145 0.000 1.271 120 W CB -0.473 29.160 29.460 0.289 0.000 1.126 120 W HN 0.190 nan 8.180 nan 0.000 0.535 121 D N 0.308 120.964 120.400 0.426 0.000 2.097 121 D HA -0.236 4.404 4.640 -0.001 0.000 0.195 121 D C 2.132 178.591 176.300 0.265 0.000 0.989 121 D CA 1.659 55.874 54.000 0.359 0.000 0.827 121 D CB -0.128 40.817 40.800 0.242 0.000 0.966 121 D HN -0.045 nan 8.370 nan 0.000 0.456 122 K N -0.809 119.703 120.400 0.186 0.000 2.097 122 K HA -0.161 4.158 4.320 -0.001 0.000 0.205 122 K C 2.043 178.784 176.600 0.235 0.000 1.050 122 K CA 0.749 57.105 56.287 0.115 0.000 0.938 122 K CB -0.326 32.175 32.500 0.002 0.000 0.718 122 K HN 0.193 nan 8.250 nan 0.000 0.442 123 F N 0.972 121.040 119.950 0.196 0.000 2.102 123 F HA -0.107 4.419 4.527 -0.001 0.000 0.298 123 F C 1.609 177.470 175.800 0.101 0.000 1.105 123 F CA 1.419 59.532 58.000 0.189 0.000 1.239 123 F CB -0.521 38.308 39.000 -0.286 0.000 0.991 123 F HN -0.037 nan 8.300 nan 0.000 0.474 124 F N 0.261 120.292 119.950 0.136 0.000 2.365 124 F HA -0.111 4.415 4.527 -0.001 0.000 0.300 124 F C 2.515 178.315 175.800 -0.000 0.000 1.090 124 F CA 0.908 58.923 58.000 0.025 0.000 1.408 124 F CB -0.344 38.787 39.000 0.218 0.000 1.060 124 F HN 0.090 nan 8.300 nan 0.000 0.534 125 E N 0.410 120.723 120.200 0.189 0.000 2.072 125 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 125 E C 2.306 178.919 176.600 0.021 0.000 0.982 125 E CA 1.090 57.550 56.400 0.100 0.000 0.803 125 E CB 0.024 29.765 29.700 0.068 0.000 0.755 125 E HN 0.186 nan 8.360 nan 0.000 0.453 126 V N 0.696 120.600 119.914 -0.016 0.000 2.407 126 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 126 V C 2.420 178.432 176.094 -0.137 0.000 1.055 126 V CA 1.150 63.414 62.300 -0.059 0.000 1.049 126 V CB -0.189 31.657 31.823 0.039 0.000 0.662 126 V HN 0.157 nan 8.190 nan 0.000 0.455 127 V N -0.251 119.534 119.914 -0.215 0.000 2.358 127 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 127 V C 2.151 178.208 176.094 -0.061 0.000 1.047 127 V CA 2.036 64.213 62.300 -0.204 0.000 1.035 127 V CB -0.363 31.351 31.823 -0.181 0.000 0.658 127 V HN 0.438 nan 8.190 nan 0.000 0.452 128 I N 0.475 121.038 120.570 -0.011 0.000 2.315 128 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 128 I C 2.287 178.388 176.117 -0.027 0.000 1.117 128 I CA 2.095 63.382 61.300 -0.021 0.000 1.404 128 I CB -0.350 37.708 38.000 0.097 0.000 1.071 128 I HN 0.426 nan 8.210 nan 0.000 0.419 129 D N 0.904 121.297 120.400 -0.013 0.000 2.144 129 D HA -0.168 4.472 4.640 -0.001 0.000 0.200 129 D C 2.184 178.480 176.300 -0.005 0.000 0.978 129 D CA 1.348 55.345 54.000 -0.005 0.000 0.833 129 D CB 0.127 40.917 40.800 -0.016 0.000 0.961 129 D HN 0.291 nan 8.370 nan 0.000 0.470 130 A N 0.290 123.091 122.820 -0.031 0.000 1.898 130 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 130 A C 2.338 179.983 177.584 0.100 0.000 1.181 130 A CA 0.902 52.939 52.037 0.000 0.000 0.620 130 A CB -0.776 18.136 19.000 -0.146 0.000 0.819 130 A HN 0.461 nan 8.150 nan 0.000 0.442 131 I N -0.468 120.136 120.570 0.057 0.000 3.111 131 I HA -0.073 4.097 4.170 -0.001 0.000 0.272 131 I C 1.286 177.364 176.117 -0.066 0.000 1.268 131 I CA 0.914 62.147 61.300 -0.111 0.000 1.467 131 I CB 0.198 37.868 38.000 -0.551 0.000 1.087 131 I HN 0.208 nan 8.210 nan 0.000 0.467 132 S N -0.171 115.549 115.700 0.033 0.000 2.524 132 S HA 0.053 4.523 4.470 -0.001 0.000 0.215 132 S C 1.636 176.374 174.600 0.231 0.000 0.986 132 S CA -0.212 58.102 58.200 0.190 0.000 0.911 132 S CB 0.180 63.429 63.200 0.082 0.000 0.805 132 S HN 0.161 nan 8.310 nan 0.000 0.501 133 K N 2.331 122.818 120.400 0.145 0.000 2.044 133 K HA -0.007 4.313 4.320 -0.001 0.000 0.210 133 K C 1.620 178.264 176.600 0.073 0.000 1.049 133 K CA 1.419 57.775 56.287 0.115 0.000 0.927 133 K CB -0.342 32.215 32.500 0.097 0.000 0.713 133 K HN 0.201 nan 8.250 nan 0.000 0.443 134 Q N -0.434 119.377 119.800 0.019 0.000 2.373 134 Q HA -0.003 4.337 4.340 -0.001 0.000 0.206 134 Q C -0.371 175.207 176.000 -0.704 0.000 0.942 134 Q CA 0.171 55.818 55.803 -0.261 0.000 0.953 134 Q CB -0.168 28.527 28.738 -0.073 0.000 1.022 134 Q HN 0.325 nan 8.270 nan 0.000 0.502 135 Y N 1.661 121.691 120.300 -0.450 0.000 2.486 135 Y HA 0.051 4.600 4.550 -0.001 0.000 0.348 135 Y C 0.796 176.466 175.900 -0.383 0.000 1.000 135 Y CA 0.067 57.989 58.100 -0.297 0.000 1.253 135 Y CB 0.310 38.733 38.460 -0.063 0.000 1.140 135 Y HN 0.088 nan 8.280 nan 0.000 0.526 136 H N 0.000 119.157 119.070 0.144 0.000 2.539 136 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 136 H CA 0.000 56.109 56.048 0.102 0.000 1.023 136 H CB 0.000 29.799 29.762 0.062 0.000 1.292 136 H HN 0.000 nan 8.280 nan 0.000 0.496