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 3jxs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVANINGGF ESTPAGVVTD LAEGVEGWDL NVGSSVTNPP VFEVLETSDA DATA SEQUENCE PEGNKVLAVT VNGVGNNPYD IHATALPVNV RPGVTYTYTI WARAEQDGAV DATA SEQUENCE VSFTVGNQSH DDYGRLHEQQ ITTEWQPFTF EFTVSDQETV IRAPIHFGFA DATA SEQUENCE ANVGNTIYID GLAIVD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 2.887 124.109 121.223 -0.001 0.000 2.328 2 L HA 0.459 4.799 4.340 0.000 0.000 0.280 2 L C -0.835 176.050 176.870 0.024 0.000 1.111 2 L CA -0.077 54.768 54.840 0.009 0.000 0.909 2 L CB 0.416 42.480 42.059 0.009 0.000 1.277 2 L HN 0.432 nan 8.230 nan 0.000 0.433 3 V N 4.200 124.118 119.914 0.007 0.000 2.481 3 V HA 0.478 4.598 4.120 0.000 0.000 0.286 3 V C 1.177 177.259 176.094 -0.020 0.000 1.042 3 V CA -0.013 62.284 62.300 -0.005 0.000 0.928 3 V CB 1.037 32.844 31.823 -0.026 0.000 0.986 3 V HN 0.782 nan 8.190 nan 0.000 0.462 4 A N 3.958 126.753 122.820 -0.041 0.000 2.021 4 A HA 0.082 4.402 4.320 0.000 0.000 0.216 4 A C 1.006 178.519 177.584 -0.118 0.000 1.163 4 A CA 0.449 52.431 52.037 -0.091 0.000 0.676 4 A CB -0.272 18.609 19.000 -0.199 0.000 0.818 4 A HN 0.886 nan 8.150 nan 0.000 0.453 5 N N -0.306 118.311 118.700 -0.137 0.000 2.482 5 N HA 0.484 5.224 4.740 0.000 0.000 0.279 5 N C -0.980 174.438 175.510 -0.154 0.000 1.182 5 N CA -0.406 52.533 53.050 -0.186 0.000 0.969 5 N CB 1.396 39.722 38.487 -0.268 0.000 1.201 5 N HN 0.150 nan 8.380 nan 0.000 0.523 6 I N 0.396 120.857 120.570 -0.181 0.000 2.412 6 I HA 0.137 4.307 4.170 0.000 0.000 0.296 6 I C 0.418 176.484 176.117 -0.086 0.000 0.987 6 I CA -0.633 60.601 61.300 -0.110 0.000 1.180 6 I CB 0.917 38.866 38.000 -0.084 0.000 1.340 6 I HN 0.647 nan 8.210 nan 0.000 0.455 7 N N 3.773 122.462 118.700 -0.017 0.000 2.727 7 N HA -0.175 4.565 4.740 0.000 0.000 0.249 7 N C 1.090 176.619 175.510 0.031 0.000 1.048 7 N CA 0.885 53.956 53.050 0.035 0.000 0.714 7 N CB -0.678 37.883 38.487 0.123 0.000 0.959 7 N HN 0.955 nan 8.380 nan 0.000 0.544 8 G N -0.972 107.809 108.800 -0.031 0.000 2.470 8 G HA2 -0.065 3.895 3.960 0.000 0.000 0.220 8 G HA3 -0.065 3.895 3.960 0.000 0.000 0.220 8 G C 1.145 175.946 174.900 -0.165 0.000 1.121 8 G CA 0.824 45.916 45.100 -0.013 0.000 0.766 8 G HN 0.584 nan 8.290 nan 0.000 0.553 9 G N -1.045 107.646 108.800 -0.181 0.000 3.393 9 G HA2 0.365 4.325 3.960 0.000 0.000 0.255 9 G HA3 0.365 4.325 3.960 0.000 0.000 0.255 9 G C 0.458 175.336 174.900 -0.037 0.000 1.097 9 G CA -0.282 44.758 45.100 -0.101 0.000 0.780 9 G HN 0.259 nan 8.290 nan 0.000 0.540 10 F N -0.195 119.842 119.950 0.145 0.000 3.006 10 F HA -0.205 4.322 4.527 0.000 0.000 0.289 10 F C 1.501 177.338 175.800 0.062 0.000 0.772 10 F CA 0.759 58.806 58.000 0.078 0.000 1.162 10 F CB -1.446 37.553 39.000 -0.001 0.000 1.382 10 F HN 0.210 nan 8.300 nan 0.000 0.406 11 E N -0.465 119.814 120.200 0.132 0.000 2.285 11 E HA 0.006 4.356 4.350 0.000 0.000 0.194 11 E C 1.956 178.608 176.600 0.086 0.000 0.997 11 E CA 1.053 57.511 56.400 0.096 0.000 0.845 11 E CB -0.134 29.597 29.700 0.053 0.000 0.782 11 E HN 0.446 nan 8.360 nan 0.000 0.491 12 S N 0.190 115.945 115.700 0.093 0.000 2.527 12 S HA 0.024 4.494 4.470 0.000 0.000 0.222 12 S C 0.670 175.327 174.600 0.094 0.000 0.985 12 S CA 0.329 58.578 58.200 0.082 0.000 0.921 12 S CB 0.309 63.557 63.200 0.079 0.000 0.772 12 S HN 0.108 nan 8.310 nan 0.000 0.529 13 T N 4.302 118.930 114.554 0.123 0.000 2.794 13 T HA 0.376 4.726 4.350 0.000 0.000 0.280 13 T C -2.666 172.084 174.700 0.085 0.000 0.987 13 T CA -1.523 60.647 62.100 0.115 0.000 0.993 13 T CB 1.479 70.444 68.868 0.160 0.000 0.939 13 T HN 0.008 nan 8.240 nan 0.000 0.449 14 P HA 0.246 nan 4.420 nan 0.000 0.266 14 P C -0.481 176.842 177.300 0.038 0.000 1.195 14 P CA -0.424 62.703 63.100 0.045 0.000 0.768 14 P CB 0.329 32.051 31.700 0.036 0.000 0.838 15 A N 2.307 125.146 122.820 0.032 0.000 2.445 15 A HA 0.573 4.893 4.320 0.000 0.000 0.242 15 A C 0.816 178.409 177.584 0.016 0.000 1.075 15 A CA 0.866 52.917 52.037 0.023 0.000 0.777 15 A CB -0.669 18.345 19.000 0.022 0.000 1.013 15 A HN 0.898 nan 8.150 nan 0.000 0.493 16 G N -0.887 107.917 108.800 0.007 0.000 2.359 16 G HA2 0.398 4.358 3.960 0.000 0.000 0.314 16 G HA3 0.398 4.358 3.960 0.000 0.000 0.314 16 G C -0.916 173.984 174.900 -0.001 0.000 1.364 16 G CA -0.414 44.689 45.100 0.005 0.000 0.978 16 G HN 1.308 nan 8.290 nan 0.000 0.615 17 V N 0.206 120.121 119.914 0.001 0.000 2.585 17 V HA 0.299 4.419 4.120 0.000 0.000 0.296 17 V C 1.091 177.193 176.094 0.013 0.000 1.035 17 V CA -0.309 61.994 62.300 0.005 0.000 1.084 17 V CB 1.240 33.065 31.823 0.003 0.000 0.953 17 V HN 0.735 nan 8.190 nan 0.000 0.483 18 V N 5.352 125.281 119.914 0.025 0.000 2.455 18 V HA 0.183 4.304 4.120 0.000 0.000 0.273 18 V C 1.235 177.342 176.094 0.021 0.000 1.045 18 V CA 0.585 62.893 62.300 0.014 0.000 0.976 18 V CB 0.963 32.777 31.823 -0.015 0.000 0.993 18 V HN 1.117 nan 8.190 nan 0.000 0.475 19 T N -1.034 113.526 114.554 0.010 0.000 3.001 19 T HA 0.110 4.460 4.350 0.000 0.000 0.251 19 T C 0.390 175.091 174.700 0.002 0.000 1.040 19 T CA -0.027 62.080 62.100 0.011 0.000 0.985 19 T CB 0.188 69.062 68.868 0.011 0.000 1.011 19 T HN 0.536 nan 8.240 nan 0.000 0.509 20 D N 1.157 121.554 120.400 -0.005 0.000 2.477 20 D HA 0.331 4.971 4.640 0.000 0.000 0.239 20 D C 1.051 177.334 176.300 -0.030 0.000 1.102 20 D CA -0.606 53.390 54.000 -0.006 0.000 0.901 20 D CB 0.540 41.344 40.800 0.006 0.000 1.026 20 D HN 0.194 nan 8.370 nan 0.000 0.515 21 L N 2.164 123.356 121.223 -0.051 0.000 2.141 21 L HA -0.051 4.289 4.340 0.000 0.000 0.209 21 L C 2.302 179.126 176.870 -0.076 0.000 1.094 21 L CA 1.084 55.849 54.840 -0.126 0.000 0.763 21 L CB -0.178 41.790 42.059 -0.152 0.000 0.908 21 L HN 0.375 nan 8.230 nan 0.000 0.437 22 A N -0.469 122.340 122.820 -0.018 0.000 1.930 22 A HA -0.084 4.236 4.320 0.000 0.000 0.215 22 A C 1.915 179.525 177.584 0.044 0.000 1.176 22 A CA 1.140 53.190 52.037 0.022 0.000 0.632 22 A CB -0.016 19.001 19.000 0.028 0.000 0.819 22 A HN 0.426 nan 8.150 nan 0.000 0.445 23 E N -1.561 118.661 120.200 0.036 0.000 2.641 23 E HA 0.111 4.461 4.350 0.000 0.000 0.224 23 E C 1.528 178.160 176.600 0.054 0.000 0.951 23 E CA 0.342 56.773 56.400 0.051 0.000 1.102 23 E CB 0.483 30.207 29.700 0.040 0.000 1.091 23 E HN 0.507 nan 8.360 nan 0.000 0.507 24 G N 1.059 109.882 108.800 0.039 0.000 2.509 24 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 24 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 24 G C 0.721 175.662 174.900 0.068 0.000 1.124 24 G CA 0.525 45.649 45.100 0.039 0.000 0.776 24 G HN 0.020 nan 8.290 nan 0.000 0.547 25 V N 0.803 120.781 119.914 0.107 0.000 2.380 25 V HA 0.241 4.361 4.120 0.000 0.000 0.286 25 V C -0.099 176.153 176.094 0.263 0.000 1.015 25 V CA -1.271 61.139 62.300 0.183 0.000 0.834 25 V CB 1.624 33.554 31.823 0.179 0.000 1.009 25 V HN 0.382 nan 8.190 nan 0.000 0.428 26 E N 3.472 123.804 120.200 0.220 0.000 2.452 26 E HA 0.268 4.618 4.350 0.000 0.000 0.261 26 E C 1.280 178.035 176.600 0.259 0.000 0.987 26 E CA 1.122 57.633 56.400 0.184 0.000 0.926 26 E CB 0.570 30.345 29.700 0.125 0.000 0.934 26 E HN 1.098 nan 8.360 nan 0.000 0.452 27 G N 3.277 112.155 108.800 0.131 0.000 2.159 27 G HA2 -0.263 3.697 3.960 0.000 0.000 0.256 27 G HA3 -0.263 3.697 3.960 0.000 0.000 0.256 27 G C -0.734 174.033 174.900 -0.221 0.000 0.977 27 G CA 0.341 45.417 45.100 -0.041 0.000 0.652 27 G HN 0.523 nan 8.290 nan 0.000 0.531 28 W N -0.407 120.932 121.300 0.065 0.000 3.107 28 W HA 0.625 5.285 4.660 0.000 0.000 0.331 28 W C -1.153 175.409 176.519 0.072 0.000 1.204 28 W CA -0.755 56.649 57.345 0.099 0.000 1.184 28 W CB 1.461 31.022 29.460 0.168 0.000 1.421 28 W HN -0.018 nan 8.180 nan 0.000 0.544 29 D N 1.994 122.595 120.400 0.335 0.000 2.502 29 D HA 0.581 5.221 4.640 0.000 0.000 0.249 29 D C -0.931 175.486 176.300 0.196 0.000 1.092 29 D CA -0.360 53.768 54.000 0.213 0.000 0.839 29 D CB 1.449 42.359 40.800 0.184 0.000 1.264 29 D HN 0.103 nan 8.370 nan 0.000 0.511 30 L N 2.398 123.591 121.223 -0.050 0.000 2.329 30 L HA 0.629 4.969 4.340 0.000 0.000 0.279 30 L C -0.018 176.636 176.870 -0.361 0.000 1.014 30 L CA -0.792 53.818 54.840 -0.383 0.000 0.814 30 L CB 1.432 42.912 42.059 -0.965 0.000 1.257 30 L HN 0.213 nan 8.230 nan 0.000 0.424 31 N N 0.779 119.136 118.700 -0.573 0.000 2.708 31 N HA 0.638 5.378 4.740 0.000 0.000 0.257 31 N C -1.799 173.551 175.510 -0.266 0.000 1.373 31 N CA -0.347 52.508 53.050 -0.326 0.000 0.843 31 N CB 2.719 41.149 38.487 -0.095 0.000 1.503 31 N HN 0.224 nan 8.380 nan 0.000 0.504 32 V N 0.457 120.346 119.914 -0.042 0.000 2.588 32 V HA 0.683 4.803 4.120 0.000 0.000 0.304 32 V C 0.906 177.028 176.094 0.048 0.000 1.042 32 V CA -0.983 61.334 62.300 0.028 0.000 0.877 32 V CB 1.421 33.278 31.823 0.057 0.000 0.996 32 V HN 0.750 nan 8.190 nan 0.000 0.425 33 G N 1.814 110.648 108.800 0.058 0.000 2.491 33 G HA2 0.307 4.267 3.960 0.000 0.000 0.242 33 G HA3 0.307 4.267 3.960 0.000 0.000 0.242 33 G C 1.120 176.034 174.900 0.023 0.000 1.266 33 G CA 0.378 45.510 45.100 0.053 0.000 0.844 33 G HN 1.068 nan 8.290 nan 0.000 0.571 34 S N 0.045 115.761 115.700 0.026 0.000 2.469 34 S HA -0.166 4.304 4.470 0.000 0.000 0.238 34 S C 2.188 176.786 174.600 -0.004 0.000 0.998 34 S CA 1.315 59.523 58.200 0.013 0.000 0.957 34 S CB -0.253 62.958 63.200 0.018 0.000 0.764 34 S HN 0.873 nan 8.310 nan 0.000 0.514 35 S N 0.439 116.129 115.700 -0.016 0.000 2.562 35 S HA 0.202 4.672 4.470 0.000 0.000 0.221 35 S C 0.470 175.048 174.600 -0.037 0.000 0.975 35 S CA -0.235 57.946 58.200 -0.031 0.000 0.918 35 S CB -0.494 62.676 63.200 -0.050 0.000 0.772 35 S HN 0.308 nan 8.310 nan 0.000 0.531 36 V N 3.791 123.686 119.914 -0.033 0.000 2.427 36 V HA 0.241 4.361 4.120 0.000 0.000 0.268 36 V C 1.442 177.519 176.094 -0.028 0.000 1.046 36 V CA 0.389 62.667 62.300 -0.037 0.000 0.970 36 V CB 0.541 32.343 31.823 -0.034 0.000 1.001 36 V HN 0.670 nan 8.190 nan 0.000 0.476 37 T N 0.266 114.801 114.554 -0.032 0.000 3.022 37 T HA 0.124 4.474 4.350 0.000 0.000 0.250 37 T C 0.721 175.404 174.700 -0.029 0.000 1.060 37 T CA -0.098 61.986 62.100 -0.026 0.000 1.013 37 T CB 0.020 68.873 68.868 -0.024 0.000 0.982 37 T HN 0.418 nan 8.240 nan 0.000 0.508 38 N N 3.267 121.945 118.700 -0.037 0.000 2.626 38 N HA 0.371 5.111 4.740 0.000 0.000 0.242 38 N C -3.031 172.448 175.510 -0.053 0.000 1.005 38 N CA -2.036 50.989 53.050 -0.042 0.000 0.905 38 N CB 1.765 40.225 38.487 -0.045 0.000 1.128 38 N HN 0.179 nan 8.380 nan 0.000 0.512 39 P HA 0.296 nan 4.420 nan 0.000 0.274 39 P C -2.693 174.550 177.300 -0.094 0.000 1.231 39 P CA -0.960 62.109 63.100 -0.052 0.000 0.790 39 P CB 0.579 32.264 31.700 -0.025 0.000 0.951 40 P HA 0.169 nan 4.420 nan 0.000 0.276 40 P C -0.768 176.369 177.300 -0.273 0.000 1.261 40 P CA -0.260 62.673 63.100 -0.279 0.000 0.800 40 P CB 0.693 32.118 31.700 -0.457 0.000 1.066 41 V N 1.081 120.771 119.914 -0.373 0.000 2.487 41 V HA 0.363 4.484 4.120 0.000 0.000 0.298 41 V C -0.322 175.518 176.094 -0.423 0.000 1.028 41 V CA -0.335 61.809 62.300 -0.261 0.000 0.860 41 V CB 0.855 32.577 31.823 -0.170 0.000 0.991 41 V HN 0.341 nan 8.190 nan 0.000 0.427 42 F N 2.845 122.697 119.950 -0.164 0.000 2.436 42 F HA 0.645 5.172 4.527 0.000 0.000 0.340 42 F C 0.265 175.966 175.800 -0.165 0.000 1.113 42 F CA -0.390 57.490 58.000 -0.200 0.000 1.022 42 F CB 1.662 40.552 39.000 -0.183 0.000 1.128 42 F HN 0.482 nan 8.300 nan 0.000 0.466 43 E N 2.305 122.491 120.200 -0.022 0.000 2.278 43 E HA 0.491 4.841 4.350 0.000 0.000 0.272 43 E C -1.788 174.758 176.600 -0.091 0.000 0.890 43 E CA -0.686 55.687 56.400 -0.044 0.000 0.770 43 E CB 2.067 31.739 29.700 -0.047 0.000 1.212 43 E HN 0.396 nan 8.360 nan 0.000 0.415 44 V N 5.758 125.622 119.914 -0.083 0.000 2.455 44 V HA 0.228 4.348 4.120 0.000 0.000 0.273 44 V C 0.124 176.203 176.094 -0.025 0.000 1.045 44 V CA -0.157 62.085 62.300 -0.096 0.000 0.976 44 V CB 0.543 32.330 31.823 -0.061 0.000 0.993 44 V HN 0.606 nan 8.190 nan 0.000 0.475 45 L N 4.527 125.749 121.223 -0.001 0.000 2.317 45 L HA 0.534 4.874 4.340 0.000 0.000 0.281 45 L C 0.226 177.121 176.870 0.042 0.000 1.024 45 L CA -0.422 54.439 54.840 0.035 0.000 0.810 45 L CB 1.865 43.970 42.059 0.076 0.000 1.240 45 L HN 0.622 nan 8.230 nan 0.000 0.427 46 E N 2.101 122.322 120.200 0.034 0.000 2.130 46 E HA 0.341 4.691 4.350 0.000 0.000 0.284 46 E C -0.840 175.776 176.600 0.027 0.000 1.018 46 E CA -0.100 56.319 56.400 0.032 0.000 0.817 46 E CB 1.177 30.892 29.700 0.025 0.000 1.078 46 E HN 0.542 nan 8.360 nan 0.000 0.396 47 T N 1.443 116.013 114.554 0.025 0.000 2.932 47 T HA 0.142 4.493 4.350 0.000 0.000 0.318 47 T C 0.700 175.402 174.700 0.004 0.000 1.265 47 T CA -0.111 61.999 62.100 0.017 0.000 1.036 47 T CB 1.193 70.076 68.868 0.026 0.000 1.209 47 T HN 0.365 nan 8.240 nan 0.000 0.484 48 S N 1.593 117.291 115.700 -0.003 0.000 2.515 48 S HA -0.003 4.467 4.470 0.000 0.000 0.231 48 S C 1.100 175.689 174.600 -0.018 0.000 0.987 48 S CA 0.768 58.959 58.200 -0.016 0.000 0.936 48 S CB -0.187 63.005 63.200 -0.013 0.000 0.766 48 S HN 0.718 nan 8.310 nan 0.000 0.528 49 D N 2.249 122.657 120.400 0.014 0.000 2.344 49 D HA 0.373 5.013 4.640 0.000 0.000 0.242 49 D C 0.164 176.505 176.300 0.068 0.000 1.159 49 D CA -0.111 53.934 54.000 0.076 0.000 0.859 49 D CB -0.188 40.678 40.800 0.109 0.000 0.925 49 D HN 0.530 nan 8.370 nan 0.000 0.510 50 A N 0.635 123.402 122.820 -0.089 0.000 2.301 50 A HA 0.485 4.805 4.320 0.000 0.000 0.298 50 A C -1.460 175.813 177.584 -0.519 0.000 1.185 50 A CA -1.081 50.804 52.037 -0.254 0.000 0.830 50 A CB 0.979 19.907 19.000 -0.119 0.000 1.112 50 A HN 0.012 nan 8.150 nan 0.000 0.508 51 P HA -0.046 nan 4.420 nan 0.000 0.222 51 P C 0.132 177.082 177.300 -0.584 0.000 1.147 51 P CA 1.152 63.650 63.100 -1.004 0.000 0.790 51 P CB 0.438 31.185 31.700 -1.588 0.000 0.780 52 E N -0.423 119.553 120.200 -0.374 0.000 2.291 52 E HA 0.419 4.769 4.350 0.000 0.000 0.276 52 E C 0.267 176.800 176.600 -0.112 0.000 0.896 52 E CA -0.166 56.118 56.400 -0.193 0.000 0.774 52 E CB 1.656 31.288 29.700 -0.115 0.000 1.227 52 E HN 0.134 nan 8.360 nan 0.000 0.413 53 G N 4.776 113.527 108.800 -0.080 0.000 2.552 53 G HA2 -0.359 3.601 3.960 0.000 0.000 0.265 53 G HA3 -0.359 3.601 3.960 0.000 0.000 0.265 53 G C 0.178 175.053 174.900 -0.041 0.000 1.234 53 G CA 0.598 45.674 45.100 -0.041 0.000 0.944 53 G HN 0.760 nan 8.290 nan 0.000 0.568 54 N N -0.576 118.119 118.700 -0.008 0.000 2.194 54 N HA 0.284 5.024 4.740 0.000 0.000 0.231 54 N C -0.105 175.424 175.510 0.031 0.000 1.247 54 N CA 0.023 53.072 53.050 -0.001 0.000 0.884 54 N CB 0.782 39.270 38.487 0.002 0.000 1.146 54 N HN 0.540 nan 8.380 nan 0.000 0.516 55 K N 0.852 121.290 120.400 0.064 0.000 2.316 55 K HA 0.598 4.918 4.320 0.000 0.000 0.251 55 K C -0.614 176.081 176.600 0.159 0.000 0.934 55 K CA -0.869 55.483 56.287 0.108 0.000 0.802 55 K CB 2.757 35.346 32.500 0.149 0.000 1.171 55 K HN 0.046 nan 8.250 nan 0.000 0.426 56 V N -0.742 119.253 119.914 0.136 0.000 3.040 56 V HA 0.589 4.709 4.120 0.000 0.000 0.312 56 V C -0.953 175.068 176.094 -0.122 0.000 1.115 56 V CA -1.268 61.130 62.300 0.163 0.000 0.998 56 V CB 2.015 34.027 31.823 0.316 0.000 1.042 56 V HN 0.617 nan 8.190 nan 0.000 0.433 57 L N 3.144 124.116 121.223 -0.419 0.000 2.275 57 L HA 0.880 5.220 4.340 0.000 0.000 0.288 57 L C 0.324 177.082 176.870 -0.187 0.000 1.046 57 L CA 0.037 54.522 54.840 -0.592 0.000 0.805 57 L CB 0.812 42.138 42.059 -1.222 0.000 1.193 57 L HN 1.159 nan 8.230 nan 0.000 0.426 58 A N 5.263 127.977 122.820 -0.176 0.000 2.288 58 A HA 0.726 5.046 4.320 0.000 0.000 0.320 58 A C -1.121 176.223 177.584 -0.399 0.000 1.217 58 A CA -0.531 51.332 52.037 -0.290 0.000 0.840 58 A CB 1.092 19.990 19.000 -0.170 0.000 1.179 58 A HN 0.487 nan 8.150 nan 0.000 0.504 59 V N 3.010 122.580 119.914 -0.572 0.000 2.350 59 V HA 0.370 4.490 4.120 0.000 0.000 0.285 59 V C 0.033 175.745 176.094 -0.637 0.000 1.014 59 V CA -0.317 61.529 62.300 -0.757 0.000 0.831 59 V CB 1.372 32.512 31.823 -1.138 0.000 1.000 59 V HN 0.882 nan 8.190 nan 0.000 0.433 60 T N 4.815 119.037 114.554 -0.555 0.000 2.743 60 T HA 0.441 4.791 4.350 0.000 0.000 0.292 60 T C -0.067 174.414 174.700 -0.364 0.000 0.972 60 T CA -0.231 61.638 62.100 -0.386 0.000 0.967 60 T CB 1.253 69.950 68.868 -0.286 0.000 0.926 60 T HN 0.336 nan 8.240 nan 0.000 0.459 61 V N 4.917 124.668 119.914 -0.272 0.000 2.364 61 V HA 0.273 4.393 4.120 0.000 0.000 0.272 61 V C 0.661 176.672 176.094 -0.138 0.000 1.036 61 V CA -0.476 61.705 62.300 -0.199 0.000 0.880 61 V CB 0.981 32.730 31.823 -0.123 0.000 0.991 61 V HN 0.889 nan 8.190 nan 0.000 0.460 62 N N 2.808 121.432 118.700 -0.127 0.000 2.184 62 N HA 0.465 5.205 4.740 0.000 0.000 0.206 62 N C 0.434 175.902 175.510 -0.070 0.000 1.151 62 N CA 0.401 53.395 53.050 -0.093 0.000 0.878 62 N CB 1.054 39.485 38.487 -0.093 0.000 1.014 62 N HN 0.860 nan 8.380 nan 0.000 0.512 63 G N -0.011 108.747 108.800 -0.070 0.000 2.325 63 G HA2 0.364 4.324 3.960 0.000 0.000 0.297 63 G HA3 0.364 4.324 3.960 0.000 0.000 0.297 63 G C -1.610 173.252 174.900 -0.063 0.000 1.448 63 G CA -0.565 44.501 45.100 -0.057 0.000 0.838 63 G HN 0.064 nan 8.290 nan 0.000 0.579 64 V N -1.741 118.135 119.914 -0.062 0.000 3.155 64 V HA 1.081 5.202 4.120 0.000 0.000 0.313 64 V C 0.743 176.785 176.094 -0.086 0.000 1.162 64 V CA 0.247 62.499 62.300 -0.081 0.000 1.048 64 V CB 1.301 33.071 31.823 -0.087 0.000 1.092 64 V HN 1.884 nan 8.190 nan 0.000 0.447 65 G N -0.071 108.659 108.800 -0.117 0.000 3.247 65 G HA2 0.339 4.299 3.960 0.000 0.000 0.163 65 G HA3 0.339 4.299 3.960 0.000 0.000 0.163 65 G C 0.011 174.828 174.900 -0.140 0.000 1.206 65 G CA 0.049 45.080 45.100 -0.115 0.000 0.918 65 G HN 0.757 nan 8.290 nan 0.000 0.625 66 N N -0.169 118.432 118.700 -0.165 0.000 2.415 66 N HA 0.133 4.873 4.740 0.000 0.000 0.174 66 N C -0.211 175.151 175.510 -0.246 0.000 1.048 66 N CA 0.111 53.060 53.050 -0.168 0.000 0.895 66 N CB 0.365 38.772 38.487 -0.134 0.000 1.036 66 N HN 0.113 nan 8.380 nan 0.000 0.449 67 N N -0.220 118.251 118.700 -0.381 0.000 2.240 67 N HA 0.216 4.956 4.740 0.000 0.000 0.302 67 N C -2.094 173.022 175.510 -0.658 0.000 1.106 67 N CA -1.505 51.191 53.050 -0.590 0.000 0.778 67 N CB 2.231 40.086 38.487 -1.053 0.000 1.431 67 N HN -0.147 nan 8.380 nan 0.000 0.479 68 P HA -0.095 nan 4.420 nan 0.000 0.223 68 P C 0.859 177.803 177.300 -0.593 0.000 1.151 68 P CA 1.225 63.870 63.100 -0.758 0.000 0.787 68 P CB -0.059 31.181 31.700 -0.766 0.000 0.788 69 Y N -1.292 118.632 120.300 -0.626 0.000 2.529 69 Y HA 0.196 4.746 4.550 0.000 0.000 0.290 69 Y C 1.318 177.186 175.900 -0.053 0.000 1.177 69 Y CA -0.334 57.461 58.100 -0.509 0.000 1.305 69 Y CB -1.672 36.325 38.460 -0.772 0.000 1.047 69 Y HN -0.200 nan 8.280 nan 0.000 0.522 70 D N 1.477 121.775 120.400 -0.171 0.000 2.351 70 D HA -0.021 4.620 4.640 0.000 0.000 0.216 70 D C 0.071 176.417 176.300 0.077 0.000 0.968 70 D CA 1.005 55.000 54.000 -0.008 0.000 0.899 70 D CB 0.120 40.832 40.800 -0.148 0.000 0.907 70 D HN 0.447 nan 8.370 nan 0.000 0.514 71 I N 1.299 121.933 120.570 0.108 0.000 2.439 71 I HA 0.202 4.372 4.170 0.000 0.000 0.285 71 I C -0.223 176.150 176.117 0.426 0.000 1.021 71 I CA -0.676 60.737 61.300 0.188 0.000 1.091 71 I CB 1.593 39.656 38.000 0.104 0.000 1.242 71 I HN -0.034 nan 8.210 nan 0.000 0.439 72 H N 4.421 123.784 119.070 0.488 0.000 3.016 72 H HA 0.857 5.413 4.556 0.000 0.000 0.362 72 H C -1.871 173.809 175.328 0.585 0.000 1.233 72 H CA -1.319 55.051 56.048 0.537 0.000 1.124 72 H CB 2.142 32.103 29.762 0.333 0.000 1.850 72 H HN 0.543 nan 8.280 nan 0.000 0.549 73 A N 1.895 125.226 122.820 0.851 0.000 2.332 73 A HA 0.498 4.818 4.320 0.000 0.000 0.300 73 A C -0.830 177.254 177.584 0.834 0.000 1.153 73 A CA -0.671 51.807 52.037 0.734 0.000 0.764 73 A CB 1.117 20.524 19.000 0.678 0.000 1.174 73 A HN 0.660 nan 8.150 nan 0.000 0.467 74 T N 2.330 117.319 114.554 0.725 0.000 2.770 74 T HA 0.580 4.930 4.350 0.000 0.000 0.283 74 T C 0.339 175.149 174.700 0.184 0.000 0.988 74 T CA 0.034 62.381 62.100 0.412 0.000 0.957 74 T CB 1.360 70.362 68.868 0.224 0.000 0.930 74 T HN 1.080 nan 8.240 nan 0.000 0.443 75 A N 3.629 126.297 122.820 -0.254 0.000 2.454 75 A HA 0.651 4.971 4.320 0.000 0.000 0.260 75 A C -0.429 176.953 177.584 -0.336 0.000 1.106 75 A CA -0.181 51.388 52.037 -0.779 0.000 0.780 75 A CB -0.180 18.257 19.000 -0.937 0.000 1.044 75 A HN 0.710 nan 8.150 nan 0.000 0.498 76 L N 4.444 125.494 121.223 -0.288 0.000 2.643 76 L HA 0.597 4.937 4.340 0.000 0.000 0.257 76 L C -2.781 174.022 176.870 -0.112 0.000 0.922 76 L CA -1.237 53.519 54.840 -0.140 0.000 0.909 76 L CB 2.328 44.358 42.059 -0.048 0.000 1.424 76 L HN 0.507 nan 8.230 nan 0.000 0.422 77 P HA 0.302 nan 4.420 nan 0.000 0.274 77 P C -1.232 175.998 177.300 -0.117 0.000 1.237 77 P CA -0.212 62.841 63.100 -0.079 0.000 0.793 77 P CB 1.398 33.068 31.700 -0.049 0.000 0.977 78 V N 2.723 122.576 119.914 -0.101 0.000 2.349 78 V HA 0.233 4.353 4.120 0.000 0.000 0.284 78 V C 0.051 176.083 176.094 -0.104 0.000 1.014 78 V CA -0.539 61.688 62.300 -0.121 0.000 0.826 78 V CB 0.403 32.152 31.823 -0.124 0.000 1.009 78 V HN 0.474 nan 8.190 nan 0.000 0.431 79 N N 3.486 122.126 118.700 -0.101 0.000 2.414 79 N HA 0.623 5.363 4.740 0.000 0.000 0.256 79 N C -0.429 175.028 175.510 -0.087 0.000 1.029 79 N CA -0.346 52.663 53.050 -0.069 0.000 0.948 79 N CB 1.937 40.398 38.487 -0.042 0.000 1.102 79 N HN 0.631 nan 8.380 nan 0.000 0.496 80 V N -0.130 119.744 119.914 -0.066 0.000 3.167 80 V HA 0.633 4.753 4.120 0.000 0.000 0.310 80 V C -0.710 175.419 176.094 0.058 0.000 1.207 80 V CA -1.210 61.059 62.300 -0.053 0.000 1.059 80 V CB 2.162 33.846 31.823 -0.232 0.000 1.079 80 V HN 0.500 nan 8.190 nan 0.000 0.446 81 R N 1.031 121.626 120.500 0.159 0.000 2.494 81 R HA 0.585 4.925 4.340 0.000 0.000 0.305 81 R C -2.850 173.498 176.300 0.081 0.000 0.959 81 R CA -1.905 54.253 56.100 0.095 0.000 0.864 81 R CB 2.135 32.480 30.300 0.076 0.000 1.159 81 R HN 0.539 nan 8.270 nan 0.000 0.446 82 P HA -0.070 nan 4.420 nan 0.000 0.264 82 P C 0.626 177.933 177.300 0.012 0.000 1.183 82 P CA 1.194 64.312 63.100 0.030 0.000 0.763 82 P CB 0.604 32.322 31.700 0.030 0.000 0.807 83 G N 0.955 109.755 108.800 0.001 0.000 2.199 83 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 83 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 83 G C 0.172 175.030 174.900 -0.070 0.000 0.982 83 G CA -0.071 45.016 45.100 -0.022 0.000 0.632 83 G HN 0.537 nan 8.290 nan 0.000 0.529 84 V N 1.642 121.504 119.914 -0.087 0.000 2.649 84 V HA 0.542 4.662 4.120 0.000 0.000 0.292 84 V C 0.838 176.717 176.094 -0.359 0.000 1.055 84 V CA 0.408 62.551 62.300 -0.262 0.000 1.023 84 V CB 1.601 33.192 31.823 -0.388 0.000 0.992 84 V HN 0.280 nan 8.190 nan 0.000 0.480 85 T N 4.905 119.192 114.554 -0.446 0.000 2.744 85 T HA 0.539 4.889 4.350 0.000 0.000 0.291 85 T C -0.749 173.547 174.700 -0.674 0.000 0.957 85 T CA 0.045 61.885 62.100 -0.432 0.000 1.002 85 T CB 0.161 68.882 68.868 -0.245 0.000 0.919 85 T HN 0.423 nan 8.240 nan 0.000 0.468 86 Y N 0.900 120.802 120.300 -0.663 0.000 2.496 86 Y HA 0.476 5.026 4.550 0.000 0.000 0.331 86 Y C 1.067 176.689 175.900 -0.463 0.000 1.140 86 Y CA -0.992 56.741 58.100 -0.612 0.000 1.166 86 Y CB 1.497 39.465 38.460 -0.820 0.000 1.249 86 Y HN 0.419 nan 8.280 nan 0.000 0.479 87 T N 2.109 116.616 114.554 -0.078 0.000 2.758 87 T HA 0.205 4.555 4.350 0.000 0.000 0.285 87 T C -1.404 173.322 174.700 0.042 0.000 0.981 87 T CA -0.498 61.586 62.100 -0.027 0.000 0.965 87 T CB -0.094 68.754 68.868 -0.034 0.000 0.927 87 T HN 0.472 nan 8.240 nan 0.000 0.448 88 Y N 2.890 123.077 120.300 -0.189 0.000 2.328 88 Y HA 0.517 5.067 4.550 0.000 0.000 0.337 88 Y C -0.145 175.616 175.900 -0.232 0.000 1.008 88 Y CA -0.349 57.594 58.100 -0.261 0.000 1.129 88 Y CB 0.972 38.985 38.460 -0.744 0.000 1.185 88 Y HN 0.559 nan 8.280 nan 0.000 0.476 89 T N 7.731 122.175 114.554 -0.185 0.000 2.916 89 T HA 0.566 4.916 4.350 0.000 0.000 0.298 89 T C -1.459 173.100 174.700 -0.235 0.000 1.031 89 T CA -0.612 61.410 62.100 -0.129 0.000 0.993 89 T CB 1.575 70.373 68.868 -0.117 0.000 1.045 89 T HN 0.694 nan 8.240 nan 0.000 0.454 90 I N 0.959 121.439 120.570 -0.150 0.000 3.004 90 I HA 0.632 4.802 4.170 0.000 0.000 0.305 90 I C -1.868 174.226 176.117 -0.038 0.000 1.312 90 I CA -1.074 60.212 61.300 -0.023 0.000 0.992 90 I CB 2.179 40.202 38.000 0.038 0.000 1.282 90 I HN 0.688 nan 8.210 nan 0.000 0.449 91 W N 4.926 126.365 121.300 0.232 0.000 2.606 91 W HA 0.817 5.477 4.660 0.000 0.000 0.332 91 W C -0.361 176.566 176.519 0.679 0.000 1.052 91 W CA -0.289 57.288 57.345 0.387 0.000 1.223 91 W CB 2.000 31.566 29.460 0.176 0.000 1.383 91 W HN 0.566 nan 8.180 nan 0.000 0.524 92 A N 3.034 126.503 122.820 1.081 0.000 2.572 92 A HA 0.960 5.280 4.320 0.000 0.000 0.295 92 A C -0.997 176.931 177.584 0.573 0.000 1.072 92 A CA -1.060 51.498 52.037 0.867 0.000 0.691 92 A CB 1.828 21.256 19.000 0.714 0.000 1.291 92 A HN 0.768 nan 8.150 nan 0.000 0.404 93 R N 0.110 120.673 120.500 0.104 0.000 2.795 93 R HA 0.912 5.252 4.340 0.000 0.000 0.268 93 R C -0.780 175.538 176.300 0.030 0.000 1.041 93 R CA -0.384 55.653 56.100 -0.105 0.000 0.927 93 R CB 1.576 31.465 30.300 -0.686 0.000 1.235 93 R HN 1.672 nan 8.270 nan 0.000 0.463 94 A N 0.434 123.278 122.820 0.039 0.000 2.515 94 A HA 0.418 4.738 4.320 0.000 0.000 0.296 94 A C 0.058 177.700 177.584 0.098 0.000 1.094 94 A CA -0.635 51.453 52.037 0.085 0.000 0.718 94 A CB 1.931 20.956 19.000 0.041 0.000 1.307 94 A HN 0.893 nan 8.150 nan 0.000 0.408 95 E N 0.353 120.632 120.200 0.132 0.000 2.077 95 E HA -0.094 4.256 4.350 0.000 0.000 0.193 95 E C 0.352 176.975 176.600 0.038 0.000 0.989 95 E CA 1.722 58.191 56.400 0.114 0.000 0.800 95 E CB 0.083 29.845 29.700 0.103 0.000 0.746 95 E HN 0.595 nan 8.360 nan 0.000 0.452 96 Q N 0.564 120.375 119.800 0.019 0.000 2.399 96 Q HA 0.304 4.644 4.340 0.000 0.000 0.276 96 Q C -0.662 175.345 176.000 0.011 0.000 1.098 96 Q CA -0.743 55.066 55.803 0.009 0.000 0.827 96 Q CB 1.076 29.814 28.738 -0.000 0.000 1.386 96 Q HN 0.059 nan 8.270 nan 0.000 0.443 97 D N -0.165 120.241 120.400 0.011 0.000 2.357 97 D HA 0.320 4.960 4.640 0.000 0.000 0.242 97 D C 0.852 177.156 176.300 0.007 0.000 1.153 97 D CA 1.151 55.160 54.000 0.015 0.000 0.918 97 D CB 0.891 41.701 40.800 0.016 0.000 1.181 97 D HN 0.811 nan 8.370 nan 0.000 0.435 98 G N -0.204 108.600 108.800 0.006 0.000 2.159 98 G HA2 -0.116 3.844 3.960 0.000 0.000 0.227 98 G HA3 -0.116 3.844 3.960 0.000 0.000 0.227 98 G C 0.357 175.243 174.900 -0.024 0.000 0.986 98 G CA 0.190 45.284 45.100 -0.010 0.000 0.651 98 G HN 0.772 nan 8.290 nan 0.000 0.523 99 A N -0.533 122.278 122.820 -0.014 0.000 2.351 99 A HA 0.771 5.091 4.320 0.000 0.000 0.257 99 A C 0.243 177.776 177.584 -0.085 0.000 1.087 99 A CA 0.422 52.445 52.037 -0.022 0.000 0.798 99 A CB 1.233 20.239 19.000 0.010 0.000 1.033 99 A HN 1.234 nan 8.150 nan 0.000 0.488 100 V N 1.814 121.635 119.914 -0.154 0.000 2.709 100 V HA 0.580 4.700 4.120 0.000 0.000 0.308 100 V C -0.624 175.222 176.094 -0.413 0.000 1.062 100 V CA -0.396 61.669 62.300 -0.393 0.000 0.901 100 V CB 1.724 33.118 31.823 -0.715 0.000 1.003 100 V HN 0.746 nan 8.190 nan 0.000 0.425 101 V N 2.476 122.080 119.914 -0.517 0.000 2.971 101 V HA 0.602 4.723 4.120 0.000 0.000 0.309 101 V C -0.394 175.256 176.094 -0.739 0.000 1.130 101 V CA -0.478 61.479 62.300 -0.572 0.000 0.964 101 V CB 2.683 34.062 31.823 -0.740 0.000 1.029 101 V HN 0.851 nan 8.190 nan 0.000 0.427 102 S N 3.048 118.392 115.700 -0.592 0.000 2.454 102 S HA 0.766 5.236 4.470 0.000 0.000 0.306 102 S C -1.068 173.088 174.600 -0.741 0.000 1.100 102 S CA -0.304 57.556 58.200 -0.566 0.000 1.087 102 S CB 0.911 63.946 63.200 -0.275 0.000 1.019 102 S HN 0.445 nan 8.310 nan 0.000 0.480 103 F N 2.268 122.082 119.950 -0.227 0.000 2.361 103 F HA 0.487 5.015 4.527 0.000 0.000 0.364 103 F C 1.028 176.672 175.800 -0.260 0.000 1.117 103 F CA -0.616 57.304 58.000 -0.134 0.000 1.071 103 F CB 1.375 40.379 39.000 0.005 0.000 1.188 103 F HN 0.501 nan 8.300 nan 0.000 0.464 104 T N 0.472 114.977 114.554 -0.082 0.000 2.916 104 T HA 0.842 5.192 4.350 0.000 0.000 0.292 104 T C -1.324 173.356 174.700 -0.034 0.000 1.064 104 T CA -0.941 61.068 62.100 -0.152 0.000 1.011 104 T CB 1.970 70.686 68.868 -0.252 0.000 1.152 104 T HN 0.476 nan 8.240 nan 0.000 0.510 105 V N 0.499 120.360 119.914 -0.089 0.000 2.760 105 V HA 0.903 5.023 4.120 0.000 0.000 0.309 105 V C -0.127 175.900 176.094 -0.112 0.000 1.077 105 V CA 0.496 62.718 62.300 -0.130 0.000 0.910 105 V CB 1.454 33.010 31.823 -0.444 0.000 1.008 105 V HN 1.591 nan 8.190 nan 0.000 0.424 106 G N 4.423 113.191 108.800 -0.053 0.000 2.548 106 G HA2 0.475 4.435 3.960 0.000 0.000 0.301 106 G HA3 0.475 4.435 3.960 0.000 0.000 0.301 106 G C -1.470 173.395 174.900 -0.059 0.000 1.349 106 G CA -0.373 44.615 45.100 -0.186 0.000 0.792 106 G HN 1.102 nan 8.290 nan 0.000 0.481 107 N N -1.396 117.196 118.700 -0.181 0.000 2.604 107 N HA 0.250 4.990 4.740 0.000 0.000 0.297 107 N C 0.835 176.354 175.510 0.015 0.000 1.266 107 N CA -0.693 52.349 53.050 -0.014 0.000 0.961 107 N CB 0.831 39.303 38.487 -0.025 0.000 1.166 107 N HN 0.522 nan 8.380 nan 0.000 0.601 108 Q N -0.872 118.939 119.800 0.019 0.000 2.437 108 Q HA 0.059 4.399 4.340 0.000 0.000 0.210 108 Q C 0.513 176.445 176.000 -0.113 0.000 0.972 108 Q CA 0.867 56.666 55.803 -0.006 0.000 0.903 108 Q CB -0.087 28.642 28.738 -0.015 0.000 0.967 108 Q HN 0.578 nan 8.270 nan 0.000 0.486 109 S N -0.788 114.848 115.700 -0.106 0.000 2.593 109 S HA 0.017 4.487 4.470 0.000 0.000 0.217 109 S C -0.352 174.162 174.600 -0.145 0.000 0.966 109 S CA -0.078 58.019 58.200 -0.170 0.000 0.914 109 S CB -0.058 63.081 63.200 -0.100 0.000 0.776 109 S HN 0.487 nan 8.310 nan 0.000 0.523 110 H N 0.493 119.487 119.070 -0.128 0.000 2.936 110 H HA -0.122 4.434 4.556 0.000 0.000 0.276 110 H C -1.067 174.165 175.328 -0.161 0.000 1.216 110 H CA 0.191 56.145 56.048 -0.156 0.000 1.132 110 H CB -1.302 28.363 29.762 -0.162 0.000 1.303 110 H HN 0.329 nan 8.280 nan 0.000 0.370 111 D N 1.495 121.845 120.400 -0.083 0.000 2.210 111 D HA 0.135 4.775 4.640 0.000 0.000 0.249 111 D C 0.325 176.448 176.300 -0.296 0.000 1.078 111 D CA -0.276 53.624 54.000 -0.165 0.000 0.875 111 D CB 1.044 41.739 40.800 -0.176 0.000 1.175 111 D HN 0.159 nan 8.370 nan 0.000 0.440 112 D N 1.033 121.286 120.400 -0.244 0.000 2.302 112 D HA 0.062 4.702 4.640 0.000 0.000 0.248 112 D C 0.744 176.865 176.300 -0.298 0.000 1.094 112 D CA -0.163 53.681 54.000 -0.260 0.000 0.897 112 D CB 0.761 41.464 40.800 -0.162 0.000 1.200 112 D HN 0.340 nan 8.370 nan 0.000 0.429 113 Y N 0.547 120.819 120.300 -0.047 0.000 2.397 113 Y HA 0.283 4.833 4.550 0.000 0.000 0.292 113 Y C 1.615 177.551 175.900 0.061 0.000 1.115 113 Y CA 0.522 58.648 58.100 0.042 0.000 1.208 113 Y CB 0.389 38.927 38.460 0.131 0.000 1.046 113 Y HN 0.491 nan 8.280 nan 0.000 0.552 114 G N -0.551 108.298 108.800 0.081 0.000 2.441 114 G HA2 0.586 4.546 3.960 0.000 0.000 0.294 114 G HA3 0.586 4.546 3.960 0.000 0.000 0.294 114 G C -1.601 173.072 174.900 -0.380 0.000 1.393 114 G CA -0.992 44.077 45.100 -0.051 0.000 0.796 114 G HN 0.136 nan 8.290 nan 0.000 0.494 115 R N -1.405 118.606 120.500 -0.814 0.000 2.728 115 R HA 0.592 4.932 4.340 0.000 0.000 0.274 115 R C -2.047 173.691 176.300 -0.936 0.000 1.032 115 R CA -1.061 54.483 56.100 -0.926 0.000 0.866 115 R CB 0.741 30.803 30.300 -0.398 0.000 1.263 115 R HN 0.488 nan 8.270 nan 0.000 0.475 116 L N 2.159 123.049 121.223 -0.556 0.000 2.295 116 L HA 0.401 4.741 4.340 0.000 0.000 0.281 116 L C -0.688 176.154 176.870 -0.047 0.000 1.018 116 L CA -0.982 53.768 54.840 -0.150 0.000 0.841 116 L CB 1.212 43.341 42.059 0.117 0.000 1.218 116 L HN 0.610 nan 8.230 nan 0.000 0.424 117 H N 3.778 122.756 119.070 -0.153 0.000 2.527 117 H HA 0.139 4.695 4.556 0.000 0.000 0.321 117 H C -0.117 175.124 175.328 -0.144 0.000 1.087 117 H CA -0.211 55.751 56.048 -0.144 0.000 1.337 117 H CB 0.706 30.404 29.762 -0.107 0.000 1.440 117 H HN 0.571 nan 8.280 nan 0.000 0.490 118 E N 2.634 122.497 120.200 -0.562 0.000 2.199 118 E HA -0.275 4.075 4.350 0.000 0.000 0.208 118 E C -0.548 175.814 176.600 -0.396 0.000 1.310 118 E CA 0.077 56.089 56.400 -0.646 0.000 0.709 118 E CB -0.549 28.701 29.700 -0.750 0.000 1.127 118 E HN 0.622 nan 8.360 nan 0.000 0.354 119 Q N 1.043 120.654 119.800 -0.316 0.000 2.332 119 Q HA 0.099 4.440 4.340 0.000 0.000 0.263 119 Q C 0.464 176.367 176.000 -0.163 0.000 0.979 119 Q CA 0.150 55.863 55.803 -0.150 0.000 0.885 119 Q CB 0.766 29.430 28.738 -0.124 0.000 1.218 119 Q HN 0.217 nan 8.270 nan 0.000 0.405 120 Q N 2.124 121.910 119.800 -0.023 0.000 2.293 120 Q HA 0.250 4.590 4.340 0.000 0.000 0.263 120 Q C -0.220 175.852 176.000 0.120 0.000 1.002 120 Q CA 0.022 55.829 55.803 0.007 0.000 0.910 120 Q CB 0.687 29.447 28.738 0.036 0.000 1.185 120 Q HN 0.403 nan 8.270 nan 0.000 0.401 121 I N 2.619 123.233 120.570 0.075 0.000 2.377 121 I HA 0.288 4.458 4.170 0.000 0.000 0.293 121 I C 0.943 177.138 176.117 0.129 0.000 0.987 121 I CA -0.412 60.986 61.300 0.164 0.000 1.185 121 I CB 1.204 39.267 38.000 0.105 0.000 1.341 121 I HN 0.525 nan 8.210 nan 0.000 0.455 122 T N 0.326 114.977 114.554 0.161 0.000 2.870 122 T HA 0.356 4.706 4.350 0.000 0.000 0.277 122 T C 1.062 175.799 174.700 0.061 0.000 1.000 122 T CA -0.038 62.121 62.100 0.099 0.000 0.982 122 T CB 1.254 70.184 68.868 0.102 0.000 1.249 122 T HN 0.649 nan 8.240 nan 0.000 0.589 123 T N -1.881 112.691 114.554 0.030 0.000 3.148 123 T HA 0.181 4.531 4.350 0.000 0.000 0.253 123 T C 0.209 174.876 174.700 -0.054 0.000 1.134 123 T CA -0.004 62.088 62.100 -0.014 0.000 1.051 123 T CB -0.198 68.666 68.868 -0.007 0.000 0.959 123 T HN 0.550 nan 8.240 nan 0.000 0.525 124 E N 0.699 120.903 120.200 0.007 0.000 2.191 124 E HA 0.269 4.619 4.350 0.000 0.000 0.274 124 E C -0.866 175.809 176.600 0.124 0.000 0.948 124 E CA -1.073 55.349 56.400 0.036 0.000 0.802 124 E CB 0.867 30.632 29.700 0.108 0.000 1.137 124 E HN 0.483 nan 8.360 nan 0.000 0.397 125 W N 1.880 123.292 121.300 0.187 0.000 2.343 125 W HA -0.018 4.642 4.660 0.000 0.000 0.337 125 W C 0.837 177.612 176.519 0.426 0.000 1.320 125 W CA 0.466 58.000 57.345 0.315 0.000 1.290 125 W CB 0.330 29.905 29.460 0.192 0.000 1.206 125 W HN 0.156 nan 8.180 nan 0.000 0.565 126 Q N 5.073 125.318 119.800 0.741 0.000 2.389 126 Q HA 0.376 4.716 4.340 0.000 0.000 0.277 126 Q C -2.381 173.547 176.000 -0.121 0.000 1.082 126 Q CA -2.224 53.748 55.803 0.281 0.000 0.810 126 Q CB 2.995 31.717 28.738 -0.027 0.000 1.374 126 Q HN 0.105 nan 8.270 nan 0.000 0.422 127 P HA 0.342 nan 4.420 nan 0.000 0.290 127 P C -1.283 175.422 177.300 -0.991 0.000 1.276 127 P CA -0.289 62.077 63.100 -1.223 0.000 0.808 127 P CB 0.596 31.456 31.700 -1.400 0.000 0.966 128 F N 0.650 120.367 119.950 -0.388 0.000 2.477 128 F HA 0.496 5.023 4.527 0.000 0.000 0.335 128 F C 0.789 176.525 175.800 -0.107 0.000 1.130 128 F CA -0.322 57.544 58.000 -0.224 0.000 0.948 128 F CB 2.362 41.119 39.000 -0.406 0.000 1.154 128 F HN 0.149 nan 8.300 nan 0.000 0.439 129 T N 4.893 119.528 114.554 0.135 0.000 2.912 129 T HA 0.786 5.136 4.350 0.000 0.000 0.299 129 T C -1.392 173.486 174.700 0.296 0.000 1.052 129 T CA -0.466 61.726 62.100 0.153 0.000 0.996 129 T CB 0.811 69.681 68.868 0.004 0.000 1.070 129 T HN 0.481 nan 8.240 nan 0.000 0.465 130 F N 0.770 120.816 119.950 0.160 0.000 2.713 130 F HA 0.784 5.311 4.527 0.000 0.000 0.311 130 F C -1.033 174.893 175.800 0.210 0.000 1.141 130 F CA -1.133 56.948 58.000 0.135 0.000 0.939 130 F CB 1.127 40.176 39.000 0.082 0.000 1.325 130 F HN 0.436 nan 8.300 nan 0.000 0.453 131 E N 1.444 121.840 120.200 0.326 0.000 2.202 131 E HA 0.628 4.978 4.350 0.000 0.000 0.272 131 E C -1.613 175.246 176.600 0.432 0.000 0.951 131 E CA -0.910 55.614 56.400 0.206 0.000 0.813 131 E CB 2.695 32.450 29.700 0.093 0.000 1.151 131 E HN 0.580 nan 8.360 nan 0.000 0.398 132 F N -1.740 118.321 119.950 0.186 0.000 2.631 132 F HA 0.566 5.093 4.527 0.000 0.000 0.308 132 F C -0.995 174.887 175.800 0.137 0.000 1.097 132 F CA -0.855 57.278 58.000 0.221 0.000 0.952 132 F CB 1.490 40.691 39.000 0.335 0.000 1.307 132 F HN 0.081 nan 8.300 nan 0.000 0.450 133 T N 2.049 116.715 114.554 0.185 0.000 2.829 133 T HA 0.461 4.811 4.350 0.000 0.000 0.280 133 T C -0.701 174.016 174.700 0.027 0.000 0.999 133 T CA -0.652 61.455 62.100 0.011 0.000 0.983 133 T CB 1.801 70.689 68.868 0.034 0.000 0.968 133 T HN 0.596 nan 8.240 nan 0.000 0.446 134 V N 4.206 124.057 119.914 -0.104 0.000 2.341 134 V HA 0.080 4.200 4.120 0.000 0.000 0.248 134 V C 1.397 177.463 176.094 -0.047 0.000 1.107 134 V CA 0.109 62.235 62.300 -0.291 0.000 1.069 134 V CB -0.247 31.468 31.823 -0.180 0.000 1.177 134 V HN 1.113 nan 8.190 nan 0.000 0.492 135 S N 1.391 117.158 115.700 0.112 0.000 2.634 135 S HA 0.131 4.601 4.470 0.000 0.000 0.221 135 S C 0.270 174.975 174.600 0.175 0.000 0.952 135 S CA -0.230 58.071 58.200 0.168 0.000 0.930 135 S CB -0.261 63.072 63.200 0.222 0.000 0.780 135 S HN 0.852 nan 8.310 nan 0.000 0.498 136 D N -0.279 120.240 120.400 0.198 0.000 2.837 136 D HA 0.264 4.904 4.640 0.000 0.000 0.294 136 D C 0.093 176.460 176.300 0.112 0.000 1.158 136 D CA -0.714 53.380 54.000 0.157 0.000 1.073 136 D CB 0.075 40.986 40.800 0.184 0.000 1.419 136 D HN -0.168 nan 8.370 nan 0.000 0.584 137 Q N -0.332 119.523 119.800 0.091 0.000 2.212 137 Q HA 0.175 4.515 4.340 0.000 0.000 0.213 137 Q C -0.500 175.540 176.000 0.067 0.000 0.874 137 Q CA 0.023 55.864 55.803 0.064 0.000 0.965 137 Q CB 0.287 29.052 28.738 0.046 0.000 1.074 137 Q HN 0.405 nan 8.270 nan 0.000 0.473 138 E N 0.664 120.922 120.200 0.097 0.000 2.354 138 E HA 0.058 4.409 4.350 0.000 0.000 0.269 138 E C 0.968 177.605 176.600 0.062 0.000 1.036 138 E CA 0.256 56.713 56.400 0.095 0.000 0.876 138 E CB 1.188 30.990 29.700 0.169 0.000 1.009 138 E HN 0.172 nan 8.360 nan 0.000 0.416 139 T N -2.539 112.042 114.554 0.044 0.000 2.959 139 T HA 0.184 4.534 4.350 0.000 0.000 0.254 139 T C 0.529 175.236 174.700 0.011 0.000 1.003 139 T CA -0.192 61.924 62.100 0.025 0.000 0.950 139 T CB 0.380 69.260 68.868 0.020 0.000 1.090 139 T HN 0.128 nan 8.240 nan 0.000 0.503 140 V N 3.732 123.659 119.914 0.021 0.000 2.380 140 V HA 0.622 4.742 4.120 0.000 0.000 0.286 140 V C -0.142 175.970 176.094 0.030 0.000 1.015 140 V CA -1.260 61.046 62.300 0.009 0.000 0.834 140 V CB 0.932 32.758 31.823 0.005 0.000 1.009 140 V HN 0.602 nan 8.190 nan 0.000 0.428 141 I N 2.921 123.504 120.570 0.022 0.000 3.522 141 I HA 0.887 5.057 4.170 0.000 0.000 0.292 141 I C -0.621 175.503 176.117 0.011 0.000 1.147 141 I CA -1.182 60.157 61.300 0.065 0.000 1.032 141 I CB 2.352 40.447 38.000 0.158 0.000 1.337 141 I HN 0.543 nan 8.210 nan 0.000 0.496 142 R N 1.345 121.854 120.500 0.016 0.000 2.739 142 R HA 0.770 5.110 4.340 0.000 0.000 0.271 142 R C -1.662 174.624 176.300 -0.023 0.000 1.010 142 R CA -0.944 55.141 56.100 -0.026 0.000 0.897 142 R CB 1.770 32.058 30.300 -0.021 0.000 1.236 142 R HN 0.826 nan 8.270 nan 0.000 0.466 143 A N 1.838 124.643 122.820 -0.025 0.000 2.842 143 A HA 0.490 4.810 4.320 0.000 0.000 0.339 143 A C -2.555 175.105 177.584 0.126 0.000 1.177 143 A CA -1.623 50.451 52.037 0.061 0.000 0.797 143 A CB 0.784 19.856 19.000 0.120 0.000 1.094 143 A HN 0.377 nan 8.150 nan 0.000 0.474 144 P HA 0.340 nan 4.420 nan 0.000 0.276 144 P C -0.539 176.853 177.300 0.153 0.000 1.243 144 P CA 0.234 63.409 63.100 0.126 0.000 0.768 144 P CB 0.717 32.424 31.700 0.013 0.000 0.856 145 I N 3.845 124.579 120.570 0.274 0.000 2.336 145 I HA 0.275 4.445 4.170 0.000 0.000 0.292 145 I C 0.599 176.720 176.117 0.007 0.000 0.991 145 I CA -0.607 60.724 61.300 0.051 0.000 1.227 145 I CB 0.711 38.800 38.000 0.148 0.000 1.366 145 I HN 0.328 nan 8.210 nan 0.000 0.466 146 H N 5.913 124.802 119.070 -0.303 0.000 2.517 146 H HA 0.279 4.835 4.556 0.000 0.000 0.317 146 H C -0.443 174.682 175.328 -0.338 0.000 1.080 146 H CA -0.548 55.395 56.048 -0.175 0.000 1.301 146 H CB 1.359 31.094 29.762 -0.044 0.000 1.425 146 H HN 0.559 nan 8.280 nan 0.000 0.471 147 F N 0.507 120.567 119.950 0.184 0.000 2.682 147 F HA 0.195 4.722 4.527 0.000 0.000 0.308 147 F C 1.970 177.780 175.800 0.017 0.000 1.093 147 F CA -0.331 57.747 58.000 0.129 0.000 1.244 147 F CB 0.860 39.892 39.000 0.052 0.000 1.052 147 F HN 0.626 nan 8.300 nan 0.000 0.573 148 G N 0.724 109.476 108.800 -0.081 0.000 3.455 148 G HA2 0.214 4.174 3.960 0.000 0.000 0.250 148 G HA3 0.214 4.174 3.960 0.000 0.000 0.250 148 G C -0.459 174.173 174.900 -0.446 0.000 1.071 148 G CA 0.029 44.987 45.100 -0.237 0.000 1.812 148 G HN 0.088 nan 8.290 nan 0.000 0.643 149 F N -0.378 119.560 119.950 -0.021 0.000 2.422 149 F HA 0.485 5.012 4.527 0.000 0.000 0.333 149 F C 1.407 177.183 175.800 -0.040 0.000 1.095 149 F CA -0.722 57.252 58.000 -0.044 0.000 1.038 149 F CB 1.971 40.937 39.000 -0.057 0.000 1.156 149 F HN 0.168 nan 8.300 nan 0.000 0.483 150 A N 2.335 125.232 122.820 0.128 0.000 1.978 150 A HA -0.088 4.232 4.320 0.000 0.000 0.220 150 A C 2.238 179.856 177.584 0.058 0.000 1.170 150 A CA 1.773 53.844 52.037 0.056 0.000 0.636 150 A CB -1.119 17.900 19.000 0.033 0.000 0.810 150 A HN 0.885 nan 8.150 nan 0.000 0.448 151 A N 0.263 123.134 122.820 0.084 0.000 2.024 151 A HA -0.200 4.120 4.320 0.000 0.000 0.220 151 A C 1.699 179.303 177.584 0.033 0.000 1.164 151 A CA 1.817 53.877 52.037 0.039 0.000 0.643 151 A CB -0.520 18.483 19.000 0.004 0.000 0.806 151 A HN 0.552 nan 8.150 nan 0.000 0.451 152 N N -0.322 118.417 118.700 0.066 0.000 2.412 152 N HA 0.063 4.803 4.740 0.000 0.000 0.184 152 N C 0.116 175.623 175.510 -0.003 0.000 1.101 152 N CA 0.168 53.242 53.050 0.040 0.000 0.881 152 N CB -0.117 38.425 38.487 0.091 0.000 0.969 152 N HN 0.223 nan 8.380 nan 0.000 0.459 153 V N 0.750 120.661 119.914 -0.006 0.000 2.540 153 V HA 0.229 4.349 4.120 0.000 0.000 0.297 153 V C 1.500 177.572 176.094 -0.037 0.000 1.024 153 V CA 0.932 63.214 62.300 -0.030 0.000 1.105 153 V CB 0.210 32.017 31.823 -0.026 0.000 0.938 153 V HN 0.580 nan 8.190 nan 0.000 0.482 154 G N 3.672 112.440 108.800 -0.054 0.000 2.175 154 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 154 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 154 G C 0.180 175.044 174.900 -0.060 0.000 0.982 154 G CA 0.211 45.279 45.100 -0.053 0.000 0.641 154 G HN 0.667 nan 8.290 nan 0.000 0.527 155 N N -0.003 118.655 118.700 -0.071 0.000 2.432 155 N HA 0.729 5.470 4.740 0.000 0.000 0.292 155 N C -0.711 174.711 175.510 -0.145 0.000 1.193 155 N CA 0.188 53.190 53.050 -0.079 0.000 0.878 155 N CB 1.581 40.038 38.487 -0.050 0.000 1.252 155 N HN 0.040 nan 8.380 nan 0.000 0.520 156 T N 1.502 115.944 114.554 -0.186 0.000 2.812 156 T HA 0.558 4.908 4.350 0.000 0.000 0.282 156 T C -0.197 174.229 174.700 -0.457 0.000 0.990 156 T CA -0.319 61.559 62.100 -0.370 0.000 0.960 156 T CB 0.717 69.329 68.868 -0.426 0.000 0.948 156 T HN 0.277 nan 8.240 nan 0.000 0.438 157 I N 3.087 123.376 120.570 -0.467 0.000 2.412 157 I HA 0.448 4.618 4.170 0.000 0.000 0.296 157 I C -0.951 174.894 176.117 -0.453 0.000 0.987 157 I CA -0.689 60.437 61.300 -0.290 0.000 1.180 157 I CB 1.061 39.077 38.000 0.027 0.000 1.340 157 I HN 0.564 nan 8.210 nan 0.000 0.455 158 Y N 6.061 126.365 120.300 0.007 0.000 2.364 158 Y HA 0.707 5.257 4.550 0.000 0.000 0.340 158 Y C 0.042 176.141 175.900 0.331 0.000 0.975 158 Y CA -0.995 57.148 58.100 0.073 0.000 1.089 158 Y CB 1.443 39.855 38.460 -0.081 0.000 1.192 158 Y HN 0.360 nan 8.280 nan 0.000 0.454 159 I N -0.543 120.370 120.570 0.573 0.000 2.689 159 I HA 0.899 5.069 4.170 0.000 0.000 0.299 159 I C -1.440 175.096 176.117 0.698 0.000 1.059 159 I CA -0.737 60.986 61.300 0.706 0.000 1.055 159 I CB 2.561 40.953 38.000 0.653 0.000 1.243 159 I HN 0.453 nan 8.210 nan 0.000 0.425 160 D N 2.341 123.142 120.400 0.667 0.000 2.622 160 D HA 0.516 5.156 4.640 0.000 0.000 0.255 160 D C 0.162 176.698 176.300 0.393 0.000 1.246 160 D CA 0.585 54.877 54.000 0.487 0.000 0.795 160 D CB 2.128 43.029 40.800 0.168 0.000 1.369 160 D HN 1.154 nan 8.370 nan 0.000 0.425 161 G N 0.881 109.831 108.800 0.250 0.000 2.225 161 G HA2 -0.204 3.756 3.960 0.000 0.000 0.264 161 G HA3 -0.204 3.756 3.960 0.000 0.000 0.264 161 G C -0.063 174.944 174.900 0.177 0.000 1.060 161 G CA 0.324 45.552 45.100 0.213 0.000 0.833 161 G HN 0.544 nan 8.290 nan 0.000 0.498 162 L N 0.699 122.007 121.223 0.142 0.000 2.418 162 L HA 0.649 4.989 4.340 0.000 0.000 0.274 162 L C 0.472 177.287 176.870 -0.091 0.000 1.135 162 L CA 0.489 55.329 54.840 -0.000 0.000 0.870 162 L CB 0.597 42.709 42.059 0.088 0.000 1.154 162 L HN 0.981 nan 8.230 nan 0.000 0.462 163 A N 6.869 129.585 122.820 -0.172 0.000 2.353 163 A HA 0.706 5.026 4.320 0.000 0.000 0.299 163 A C -0.823 176.655 177.584 -0.177 0.000 1.089 163 A CA -0.452 51.504 52.037 -0.134 0.000 0.736 163 A CB 0.654 19.619 19.000 -0.059 0.000 1.195 163 A HN 0.661 nan 8.150 nan 0.000 0.447 164 I N 3.810 124.304 120.570 -0.127 0.000 2.359 164 I HA 0.470 4.640 4.170 0.000 0.000 0.284 164 I C -0.429 175.717 176.117 0.047 0.000 1.018 164 I CA -0.764 60.515 61.300 -0.036 0.000 1.173 164 I CB 1.522 39.503 38.000 -0.032 0.000 1.326 164 I HN 0.510 nan 8.210 nan 0.000 0.462 165 V N 1.742 121.721 119.914 0.109 0.000 2.876 165 V HA 0.549 4.669 4.120 0.000 0.000 0.312 165 V C -0.221 175.930 176.094 0.094 0.000 1.085 165 V CA -0.864 61.505 62.300 0.116 0.000 0.945 165 V CB 1.993 33.829 31.823 0.023 0.000 1.017 165 V HN 0.531 nan 8.190 nan 0.000 0.428 166 D N 0.000 120.402 120.400 0.003 0.000 6.856 166 D HA 0.000 4.640 4.640 0.000 0.000 0.175 166 D CA 0.000 53.834 54.000 -0.277 0.000 0.868 166 D CB 0.000 40.657 40.800 -0.238 0.000 0.688 166 D HN 0.000 nan 8.370 nan 0.000 0.683