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 3hsv_1_B DATA FIRST_RESID 28 DATA SEQUENCE KVVKFSYMWT INNFSFCREE MGEVIKSSTF SSXXXXXLKW CLRVNPKGLD DATA SEQUENCE EESKDYLSLY LLLVSCPKSE VRAKFKFSIL NAKGEETKAM ESQRAYRFVQ DATA SEQUENCE GKDWGFKKFI RRGFLLDEAN GLLPDDKLTL FCEVSVV 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.625 176.600 0.042 0.000 0.988 28 K CA 0.000 56.307 56.287 0.033 0.000 0.838 28 K CB 0.000 32.522 32.500 0.036 0.000 1.064 29 V N 4.474 124.415 119.914 0.045 0.000 2.680 29 V HA 0.721 4.838 4.120 -0.003 0.000 0.309 29 V C -1.483 174.657 176.094 0.076 0.000 1.052 29 V CA -0.446 61.887 62.300 0.055 0.000 0.908 29 V CB 1.934 33.779 31.823 0.036 0.000 1.001 29 V HN 0.512 nan 8.190 nan 0.000 0.431 30 V N 6.798 126.780 119.914 0.113 0.000 2.409 30 V HA 0.511 4.629 4.120 -0.003 0.000 0.290 30 V C -0.227 176.013 176.094 0.244 0.000 1.017 30 V CA -0.710 61.690 62.300 0.166 0.000 0.841 30 V CB 1.481 33.407 31.823 0.172 0.000 1.003 30 V HN 0.900 nan 8.190 nan 0.000 0.426 31 K N 5.194 125.713 120.400 0.197 0.000 2.221 31 K HA 0.818 5.136 4.320 -0.003 0.000 0.258 31 K C -1.266 175.474 176.600 0.233 0.000 0.944 31 K CA -0.440 55.911 56.287 0.106 0.000 0.823 31 K CB 1.525 34.030 32.500 0.009 0.000 1.113 31 K HN 0.560 nan 8.250 nan 0.000 0.431 32 F N -0.475 119.447 119.950 -0.046 0.000 2.745 32 F HA 0.643 5.168 4.527 -0.003 0.000 0.316 32 F C -1.025 174.723 175.800 -0.088 0.000 1.155 32 F CA -1.045 56.942 58.000 -0.022 0.000 0.937 32 F CB 1.045 40.062 39.000 0.027 0.000 1.361 32 F HN 0.440 nan 8.300 nan 0.000 0.472 33 S N -0.192 115.532 115.700 0.041 0.000 2.638 33 S HA 0.785 5.253 4.470 -0.003 0.000 0.274 33 S C -2.273 172.209 174.600 -0.196 0.000 1.157 33 S CA -0.704 57.334 58.200 -0.270 0.000 0.826 33 S CB 2.298 65.283 63.200 -0.358 0.000 1.139 33 S HN 1.279 nan 8.310 nan 0.000 0.474 34 Y N 0.911 120.829 120.300 -0.638 0.000 2.433 34 Y HA 0.619 5.167 4.550 -0.004 0.000 0.337 34 Y C -1.087 174.689 175.900 -0.208 0.000 1.026 34 Y CA -0.904 56.843 58.100 -0.590 0.000 1.037 34 Y CB 2.054 39.604 38.460 -1.516 0.000 1.245 34 Y HN 0.995 nan 8.280 nan 0.000 0.443 35 M N 6.257 125.538 119.600 -0.531 0.000 2.205 35 M HA 0.305 4.783 4.480 -0.003 0.000 0.344 35 M C -2.045 173.980 176.300 -0.458 0.000 1.085 35 M CA -0.524 54.670 55.300 -0.177 0.000 1.001 35 M CB 0.952 33.559 32.600 0.012 0.000 1.626 35 M HN 0.836 nan 8.290 nan 0.000 0.442 36 W N 5.412 126.556 121.300 -0.261 0.000 2.475 36 W HA 0.489 5.147 4.660 -0.004 0.000 0.320 36 W C -1.448 175.062 176.519 -0.016 0.000 1.022 36 W CA -0.572 56.717 57.345 -0.095 0.000 1.240 36 W CB 1.509 31.049 29.460 0.133 0.000 1.328 36 W HN 0.519 nan 8.180 nan 0.000 0.439 37 T N 7.691 122.343 114.554 0.163 0.000 2.758 37 T HA 0.503 4.851 4.350 -0.003 0.000 0.285 37 T C -0.097 174.537 174.700 -0.110 0.000 0.981 37 T CA -0.323 61.760 62.100 -0.029 0.000 0.965 37 T CB 0.562 69.441 68.868 0.019 0.000 0.927 37 T HN 0.192 nan 8.240 nan 0.000 0.448 38 I N 4.389 124.801 120.570 -0.264 0.000 2.307 38 I HA 0.278 4.446 4.170 -0.003 0.000 0.289 38 I C 0.223 176.345 176.117 0.008 0.000 1.021 38 I CA -0.907 60.284 61.300 -0.182 0.000 1.224 38 I CB 0.750 38.563 38.000 -0.312 0.000 1.376 38 I HN 0.457 nan 8.210 nan 0.000 0.470 39 N N 5.955 124.689 118.700 0.056 0.000 2.467 39 N HA 0.156 4.894 4.740 -0.003 0.000 0.262 39 N C 0.261 175.840 175.510 0.115 0.000 1.234 39 N CA -0.078 53.018 53.050 0.076 0.000 0.952 39 N CB 0.381 38.902 38.487 0.058 0.000 1.158 39 N HN 0.488 nan 8.380 nan 0.000 0.463 40 N N 0.398 119.179 118.700 0.134 0.000 2.727 40 N HA -0.243 4.495 4.740 -0.003 0.000 0.249 40 N C 0.416 176.082 175.510 0.261 0.000 1.048 40 N CA 0.249 53.423 53.050 0.207 0.000 0.714 40 N CB -1.405 37.128 38.487 0.078 0.000 0.959 40 N HN 0.534 nan 8.380 nan 0.000 0.544 41 F N 2.037 122.041 119.950 0.090 0.000 2.171 41 F HA -0.198 4.327 4.527 -0.003 0.000 0.300 41 F C 2.475 178.296 175.800 0.035 0.000 1.090 41 F CA 1.889 59.909 58.000 0.033 0.000 1.293 41 F CB -0.182 38.802 39.000 -0.026 0.000 1.013 41 F HN 0.305 nan 8.300 nan 0.000 0.486 42 S N -0.915 114.795 115.700 0.017 0.000 2.507 42 S HA -0.175 4.293 4.470 -0.003 0.000 0.235 42 S C 1.562 175.922 174.600 -0.401 0.000 0.988 42 S CA 0.841 58.910 58.200 -0.219 0.000 0.944 42 S CB -1.278 61.782 63.200 -0.233 0.000 0.762 42 S HN 0.357 nan 8.310 nan 0.000 0.526 43 F N 1.171 121.030 119.950 -0.151 0.000 2.727 43 F HA 0.374 4.899 4.527 -0.003 0.000 0.302 43 F C 1.144 176.853 175.800 -0.151 0.000 1.097 43 F CA -1.137 56.792 58.000 -0.117 0.000 1.330 43 F CB -0.339 38.623 39.000 -0.065 0.000 1.084 43 F HN 0.130 nan 8.300 nan 0.000 0.578 44 C N 1.481 120.701 119.300 -0.134 0.000 2.523 44 C HA -0.053 4.405 4.460 -0.003 0.000 0.406 44 C C 1.900 176.825 174.990 -0.108 0.000 1.449 44 C CA 0.115 59.035 59.018 -0.164 0.000 1.588 44 C CB -0.502 27.011 27.740 -0.379 0.000 2.514 44 C HN 0.497 nan 8.230 nan 0.000 0.606 45 R N 0.790 121.264 120.500 -0.042 0.000 2.334 45 R HA 0.062 4.400 4.340 -0.003 0.000 0.216 45 R C 0.092 176.380 176.300 -0.020 0.000 0.905 45 R CA -0.119 55.966 56.100 -0.024 0.000 1.064 45 R CB 0.112 30.415 30.300 0.005 0.000 1.046 45 R HN 0.701 nan 8.270 nan 0.000 0.508 46 E N 2.004 122.190 120.200 -0.024 0.000 2.415 46 E HA -0.046 4.302 4.350 -0.003 0.000 0.263 46 E C 0.059 176.660 176.600 0.001 0.000 0.995 46 E CA 0.640 57.040 56.400 0.001 0.000 0.915 46 E CB 0.414 30.124 29.700 0.016 0.000 0.951 46 E HN -0.004 nan 8.360 nan 0.000 0.449 47 E N 1.612 121.820 120.200 0.013 0.000 2.292 47 E HA 0.158 4.506 4.350 -0.003 0.000 0.258 47 E C 0.254 176.874 176.600 0.033 0.000 1.115 47 E CA -0.880 55.530 56.400 0.017 0.000 0.929 47 E CB 0.617 30.326 29.700 0.014 0.000 1.161 47 E HN 0.533 nan 8.360 nan 0.000 0.453 48 M N 0.392 120.015 119.600 0.038 0.000 2.261 48 M HA 0.024 4.502 4.480 -0.003 0.000 0.350 48 M C 0.859 177.187 176.300 0.047 0.000 1.343 48 M CA 1.869 57.201 55.300 0.053 0.000 1.003 48 M CB -0.246 32.386 32.600 0.053 0.000 1.848 48 M HN 0.753 nan 8.290 nan 0.000 0.456 49 G N 3.203 112.037 108.800 0.057 0.000 2.284 49 G HA2 -0.234 3.723 3.960 -0.003 0.000 0.247 49 G HA3 -0.234 3.723 3.960 -0.003 0.000 0.247 49 G C -0.076 174.846 174.900 0.037 0.000 1.012 49 G CA 0.364 45.489 45.100 0.041 0.000 0.618 49 G HN 0.724 nan 8.290 nan 0.000 0.521 50 E N -0.206 120.020 120.200 0.044 0.000 2.374 50 E HA 0.565 4.912 4.350 -0.003 0.000 0.260 50 E C -0.484 176.157 176.600 0.069 0.000 1.101 50 E CA -0.059 56.369 56.400 0.045 0.000 0.907 50 E CB 2.443 32.166 29.700 0.038 0.000 1.014 50 E HN 0.320 nan 8.360 nan 0.000 0.427 51 V N 3.145 123.104 119.914 0.075 0.000 2.925 51 V HA 0.459 4.577 4.120 -0.003 0.000 0.311 51 V C -1.313 174.865 176.094 0.140 0.000 1.104 51 V CA -0.611 61.755 62.300 0.110 0.000 0.954 51 V CB 1.701 33.574 31.823 0.083 0.000 1.022 51 V HN 0.482 nan 8.190 nan 0.000 0.427 52 I N 6.025 126.725 120.570 0.216 0.000 2.433 52 I HA 0.521 4.689 4.170 -0.003 0.000 0.292 52 I C -0.278 176.077 176.117 0.396 0.000 1.001 52 I CA -0.660 60.819 61.300 0.297 0.000 1.119 52 I CB 1.794 40.005 38.000 0.352 0.000 1.289 52 I HN 0.641 nan 8.210 nan 0.000 0.438 53 K N 4.267 124.815 120.400 0.248 0.000 2.156 53 K HA 0.645 4.963 4.320 -0.003 0.000 0.254 53 K C -0.152 176.353 176.600 -0.159 0.000 0.950 53 K CA -0.618 55.706 56.287 0.062 0.000 0.849 53 K CB 1.867 34.364 32.500 -0.004 0.000 1.100 53 K HN 0.652 nan 8.250 nan 0.000 0.434 54 S N 1.769 117.023 115.700 -0.742 0.000 2.655 54 S HA 0.194 4.662 4.470 -0.003 0.000 0.265 54 S C 0.048 174.393 174.600 -0.425 0.000 1.240 54 S CA -0.747 56.822 58.200 -1.052 0.000 0.986 54 S CB 0.922 63.142 63.200 -1.632 0.000 0.985 54 S HN 0.626 nan 8.310 nan 0.000 0.562 55 S N 1.374 116.896 115.700 -0.295 0.000 2.576 55 S HA 0.311 4.779 4.470 -0.003 0.000 0.272 55 S C 0.696 175.154 174.600 -0.236 0.000 1.352 55 S CA -0.119 57.987 58.200 -0.157 0.000 1.021 55 S CB 0.039 63.231 63.200 -0.013 0.000 0.887 55 S HN 0.990 nan 8.310 nan 0.000 0.542 56 T N 0.467 114.928 114.554 -0.154 0.000 2.899 56 T HA 0.600 4.948 4.350 -0.003 0.000 0.295 56 T C -0.377 174.266 174.700 -0.096 0.000 1.033 56 T CA -0.607 61.388 62.100 -0.175 0.000 1.084 56 T CB -0.029 68.745 68.868 -0.156 0.000 0.979 56 T HN 0.509 nan 8.240 nan 0.000 0.532 57 F N -0.748 119.075 119.950 -0.211 0.000 2.664 57 F HA 0.861 5.386 4.527 -0.003 0.000 0.317 57 F C -0.411 175.426 175.800 0.061 0.000 1.108 57 F CA -0.954 56.977 58.000 -0.115 0.000 0.957 57 F CB 1.325 40.175 39.000 -0.249 0.000 1.365 57 F HN 0.940 nan 8.300 nan 0.000 0.475 58 S N -0.122 115.703 115.700 0.209 0.000 2.752 58 S HA 0.668 5.136 4.470 -0.003 0.000 0.284 58 S C -0.979 173.490 174.600 -0.218 0.000 1.189 58 S CA -0.541 57.646 58.200 -0.023 0.000 0.835 58 S CB 1.016 64.171 63.200 -0.075 0.000 1.192 58 S HN 0.998 nan 8.310 nan 0.000 0.506 66 K N 1.831 121.927 120.400 -0.506 0.000 2.324 66 K HA 0.710 5.028 4.320 -0.003 0.000 0.253 66 K C -1.430 174.772 176.600 -0.663 0.000 0.932 66 K CA -0.400 55.630 56.287 -0.429 0.000 0.799 66 K CB 2.440 34.769 32.500 -0.286 0.000 1.154 66 K HN 0.490 nan 8.250 nan 0.000 0.425 67 W N 1.351 122.285 121.300 -0.609 0.000 2.902 67 W HA 0.565 5.223 4.660 -0.003 0.000 0.346 67 W C 0.007 176.037 176.519 -0.815 0.000 1.139 67 W CA -0.448 56.444 57.345 -0.755 0.000 1.139 67 W CB 1.289 30.074 29.460 -1.124 0.000 1.439 67 W HN 0.700 nan 8.180 nan 0.000 0.558 68 C N -0.313 118.858 119.300 -0.215 0.000 3.291 68 C HA 0.844 5.302 4.460 -0.003 0.000 0.316 68 C C -0.995 174.056 174.990 0.101 0.000 1.391 68 C CA -1.264 57.696 59.018 -0.097 0.000 1.394 68 C CB 0.421 28.064 27.740 -0.162 0.000 1.744 68 C HN 0.668 nan 8.230 nan 0.000 0.461 69 L N 1.274 122.525 121.223 0.047 0.000 2.344 69 L HA 0.732 5.070 4.340 -0.003 0.000 0.272 69 L C 0.224 177.112 176.870 0.030 0.000 1.035 69 L CA -0.528 54.369 54.840 0.094 0.000 0.807 69 L CB 1.084 43.257 42.059 0.190 0.000 1.237 69 L HN 0.768 nan 8.230 nan 0.000 0.442 70 R N 1.079 121.700 120.500 0.201 0.000 2.621 70 R HA 0.683 5.020 4.340 -0.003 0.000 0.284 70 R C -1.513 174.996 176.300 0.349 0.000 0.998 70 R CA -0.662 55.600 56.100 0.270 0.000 0.895 70 R CB 2.881 33.289 30.300 0.179 0.000 1.195 70 R HN 0.319 nan 8.270 nan 0.000 0.450 71 V N 2.509 122.659 119.914 0.393 0.000 2.680 71 V HA 0.417 4.535 4.120 -0.003 0.000 0.309 71 V C -1.241 175.001 176.094 0.246 0.000 1.052 71 V CA -0.882 61.584 62.300 0.277 0.000 0.908 71 V CB 2.262 34.202 31.823 0.195 0.000 1.001 71 V HN 0.777 nan 8.190 nan 0.000 0.431 72 N N 7.110 125.951 118.700 0.234 0.000 2.609 72 N HA 0.419 5.157 4.740 -0.003 0.000 0.234 72 N C -2.337 173.291 175.510 0.198 0.000 1.001 72 N CA -1.237 51.931 53.050 0.197 0.000 0.926 72 N CB 1.819 40.427 38.487 0.201 0.000 1.130 72 N HN 0.390 nan 8.380 nan 0.000 0.510 73 P HA -0.145 nan 4.420 nan 0.000 0.219 73 P C 0.214 177.601 177.300 0.145 0.000 1.146 73 P CA 1.221 64.431 63.100 0.183 0.000 0.808 73 P CB 0.335 32.049 31.700 0.022 0.000 0.779 74 K N -0.895 119.571 120.400 0.110 0.000 2.537 74 K HA 0.397 4.715 4.320 -0.003 0.000 0.206 74 K C 0.267 176.943 176.600 0.128 0.000 1.041 74 K CA 0.019 56.364 56.287 0.096 0.000 1.090 74 K CB 0.482 33.012 32.500 0.049 0.000 0.833 74 K HN 0.107 nan 8.250 nan 0.000 0.493 75 G N 1.020 109.922 108.800 0.171 0.000 2.712 75 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.686 75 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.686 75 G C -0.029 174.967 174.900 0.160 0.000 1.321 75 G CA -0.618 44.598 45.100 0.194 0.000 0.813 75 G HN 0.140 nan 8.290 nan 0.000 0.599 76 L N 0.698 122.026 121.223 0.175 0.000 2.109 76 L HA 0.328 4.666 4.340 -0.003 0.000 0.207 76 L C 1.175 178.098 176.870 0.087 0.000 1.086 76 L CA 3.033 57.952 54.840 0.133 0.000 0.760 76 L CB -0.431 41.727 42.059 0.164 0.000 0.910 76 L HN 1.157 nan 8.230 nan 0.000 0.437 77 D N -4.150 116.308 120.400 0.097 0.000 2.865 77 D HA 0.011 4.649 4.640 -0.003 0.000 0.343 77 D C 0.565 176.915 176.300 0.084 0.000 1.372 77 D CA -0.167 53.877 54.000 0.073 0.000 0.862 77 D CB -0.019 40.816 40.800 0.057 0.000 1.425 77 D HN -0.038 nan 8.370 nan 0.000 0.501 78 E N -0.201 120.040 120.200 0.068 0.000 2.085 78 E HA -0.279 4.069 4.350 -0.003 0.000 0.194 78 E C 1.402 178.056 176.600 0.089 0.000 0.994 78 E CA 1.416 57.859 56.400 0.072 0.000 0.801 78 E CB 0.081 29.813 29.700 0.054 0.000 0.743 78 E HN 0.557 nan 8.360 nan 0.000 0.453 79 E N 0.063 120.311 120.200 0.080 0.000 2.160 79 E HA -0.155 4.193 4.350 -0.003 0.000 0.195 79 E C 1.181 177.844 176.600 0.105 0.000 0.991 79 E CA 1.462 57.910 56.400 0.080 0.000 0.810 79 E CB 0.043 29.779 29.700 0.060 0.000 0.742 79 E HN 0.244 nan 8.360 nan 0.000 0.466 80 S N -0.123 115.656 115.700 0.131 0.000 2.574 80 S HA 0.177 4.644 4.470 -0.003 0.000 0.242 80 S C 0.252 175.041 174.600 0.315 0.000 0.982 80 S CA -0.636 57.685 58.200 0.200 0.000 0.977 80 S CB 0.200 63.491 63.200 0.151 0.000 0.814 80 S HN 0.093 nan 8.310 nan 0.000 0.464 81 K N 1.921 122.461 120.400 0.234 0.000 2.524 81 K HA -0.076 4.242 4.320 -0.003 0.000 0.279 81 K C -0.386 176.320 176.600 0.177 0.000 0.993 81 K CA 0.870 57.261 56.287 0.174 0.000 1.030 81 K CB 0.018 32.587 32.500 0.115 0.000 0.891 81 K HN 0.161 nan 8.250 nan 0.000 0.488 82 D N 0.908 121.364 120.400 0.092 0.000 3.076 82 D HA -0.230 4.408 4.640 -0.003 0.000 0.218 82 D C -1.075 175.146 176.300 -0.132 0.000 1.156 82 D CA 1.295 55.282 54.000 -0.022 0.000 0.921 82 D CB -1.449 39.297 40.800 -0.091 0.000 1.113 82 D HN 0.423 nan 8.370 nan 0.000 0.418 83 Y N -0.442 119.914 120.300 0.092 0.000 2.509 83 Y HA 0.547 5.095 4.550 -0.004 0.000 0.341 83 Y C 0.652 176.640 175.900 0.146 0.000 1.038 83 Y CA -1.091 57.077 58.100 0.112 0.000 1.089 83 Y CB 1.449 39.977 38.460 0.113 0.000 1.241 83 Y HN -0.055 nan 8.280 nan 0.000 0.468 84 L N 1.986 123.417 121.223 0.348 0.000 2.305 84 L HA 0.481 4.819 4.340 -0.003 0.000 0.281 84 L C -0.551 176.523 176.870 0.339 0.000 1.085 84 L CA 0.164 55.199 54.840 0.324 0.000 0.813 84 L CB 0.483 42.734 42.059 0.321 0.000 1.157 84 L HN 0.600 nan 8.230 nan 0.000 0.436 85 S N 5.635 121.494 115.700 0.265 0.000 2.525 85 S HA 0.716 5.184 4.470 -0.003 0.000 0.290 85 S C -0.890 173.730 174.600 0.034 0.000 1.152 85 S CA -0.547 57.767 58.200 0.190 0.000 1.072 85 S CB 1.737 65.125 63.200 0.314 0.000 1.027 85 S HN 0.532 nan 8.310 nan 0.000 0.500 86 L N 3.126 124.144 121.223 -0.342 0.000 2.436 86 L HA 0.661 4.999 4.340 -0.003 0.000 0.268 86 L C -2.142 174.137 176.870 -0.986 0.000 0.974 86 L CA -0.381 54.104 54.840 -0.592 0.000 0.826 86 L CB 1.104 42.562 42.059 -1.002 0.000 1.291 86 L HN 0.689 nan 8.230 nan 0.000 0.406 87 Y N 4.123 124.250 120.300 -0.288 0.000 2.524 87 Y HA 0.658 5.206 4.550 -0.003 0.000 0.347 87 Y C -0.900 175.015 175.900 0.025 0.000 1.005 87 Y CA -0.864 57.176 58.100 -0.100 0.000 1.025 87 Y CB 2.161 40.599 38.460 -0.036 0.000 1.275 87 Y HN 0.555 nan 8.280 nan 0.000 0.460 88 L N 4.099 125.508 121.223 0.309 0.000 2.282 88 L HA 0.662 5.000 4.340 -0.003 0.000 0.288 88 L C -1.555 175.530 176.870 0.358 0.000 1.033 88 L CA -0.644 54.370 54.840 0.292 0.000 0.807 88 L CB 0.946 43.049 42.059 0.073 0.000 1.209 88 L HN 0.600 nan 8.230 nan 0.000 0.423 89 L N 5.655 127.044 121.223 0.277 0.000 2.341 89 L HA 0.537 4.875 4.340 -0.003 0.000 0.278 89 L C -1.241 175.699 176.870 0.116 0.000 1.005 89 L CA -0.554 54.406 54.840 0.200 0.000 0.818 89 L CB 1.680 43.775 42.059 0.061 0.000 1.259 89 L HN 0.662 nan 8.230 nan 0.000 0.418 90 L N 6.139 127.375 121.223 0.021 0.000 2.312 90 L HA 0.293 4.631 4.340 -0.003 0.000 0.287 90 L C 0.465 177.137 176.870 -0.330 0.000 1.091 90 L CA 0.432 54.999 54.840 -0.455 0.000 0.846 90 L CB 0.948 42.700 42.059 -0.511 0.000 1.219 90 L HN 0.666 nan 8.230 nan 0.000 0.439 91 V N 2.748 122.437 119.914 -0.376 0.000 2.407 91 V HA 0.059 4.177 4.120 -0.003 0.000 0.245 91 V C 1.023 176.968 176.094 -0.250 0.000 1.041 91 V CA 1.264 63.410 62.300 -0.256 0.000 1.040 91 V CB -0.122 31.561 31.823 -0.233 0.000 0.671 91 V HN 0.803 nan 8.190 nan 0.000 0.455 92 S N -1.747 113.758 115.700 -0.326 0.000 2.575 92 S HA 0.578 5.046 4.470 -0.003 0.000 0.278 92 S C -1.381 173.037 174.600 -0.303 0.000 1.139 92 S CA -0.563 57.483 58.200 -0.256 0.000 0.954 92 S CB 1.481 64.555 63.200 -0.209 0.000 1.054 92 S HN 0.335 nan 8.310 nan 0.000 0.483 93 C N 6.861 126.030 119.300 -0.218 0.000 2.701 93 C HA 0.712 5.170 4.460 -0.003 0.000 0.336 93 C C -1.777 173.143 174.990 -0.117 0.000 1.123 93 C CA -1.407 57.496 59.018 -0.192 0.000 1.326 93 C CB 1.483 29.108 27.740 -0.191 0.000 1.833 93 C HN 0.859 nan 8.230 nan 0.000 0.473 94 P HA 0.077 nan 4.420 nan 0.000 0.240 94 P C -0.132 177.141 177.300 -0.044 0.000 1.190 94 P CA 0.778 63.840 63.100 -0.064 0.000 0.781 94 P CB 0.130 31.796 31.700 -0.057 0.000 0.931 95 K N -1.956 118.420 120.400 -0.039 0.000 2.331 95 K HA 0.510 4.828 4.320 -0.003 0.000 0.238 95 K C 0.742 177.334 176.600 -0.013 0.000 1.058 95 K CA -0.674 55.602 56.287 -0.018 0.000 0.871 95 K CB 0.613 33.111 32.500 -0.004 0.000 1.292 95 K HN -0.429 nan 8.250 nan 0.000 0.470 96 S N -0.038 115.663 115.700 0.003 0.000 2.368 96 S HA -0.162 4.306 4.470 -0.003 0.000 0.225 96 S C 0.059 174.677 174.600 0.030 0.000 1.030 96 S CA 1.507 59.713 58.200 0.011 0.000 0.999 96 S CB -0.403 62.807 63.200 0.016 0.000 0.844 96 S HN 0.692 nan 8.310 nan 0.000 0.459 97 E N -0.920 119.310 120.200 0.049 0.000 2.413 97 E HA 0.685 5.033 4.350 -0.003 0.000 0.277 97 E C -1.730 174.939 176.600 0.116 0.000 0.958 97 E CA -1.002 55.455 56.400 0.095 0.000 0.779 97 E CB 1.790 31.555 29.700 0.107 0.000 1.278 97 E HN -0.100 nan 8.360 nan 0.000 0.456 98 V N 1.107 121.139 119.914 0.197 0.000 2.709 98 V HA 0.514 4.631 4.120 -0.003 0.000 0.308 98 V C -0.782 175.526 176.094 0.357 0.000 1.062 98 V CA -0.995 61.451 62.300 0.243 0.000 0.901 98 V CB 1.898 33.863 31.823 0.237 0.000 1.003 98 V HN 0.596 nan 8.190 nan 0.000 0.425 99 R N 2.999 123.674 120.500 0.291 0.000 2.338 99 R HA 0.865 5.203 4.340 -0.003 0.000 0.317 99 R C -0.481 176.008 176.300 0.315 0.000 0.968 99 R CA -0.366 55.912 56.100 0.298 0.000 0.849 99 R CB 1.728 32.124 30.300 0.160 0.000 1.128 99 R HN 0.830 nan 8.270 nan 0.000 0.448 100 A N 2.975 126.050 122.820 0.425 0.000 2.486 100 A HA 0.528 4.845 4.320 -0.003 0.000 0.300 100 A C -0.771 177.018 177.584 0.341 0.000 1.048 100 A CA -0.877 51.344 52.037 0.307 0.000 0.696 100 A CB 1.703 20.799 19.000 0.159 0.000 1.278 100 A HN 0.562 nan 8.150 nan 0.000 0.405 101 K N 0.431 120.908 120.400 0.128 0.000 2.087 101 K HA 0.747 5.065 4.320 -0.003 0.000 0.255 101 K C -1.021 175.578 176.600 -0.003 0.000 0.988 101 K CA -0.183 56.108 56.287 0.006 0.000 0.915 101 K CB 1.110 33.559 32.500 -0.084 0.000 1.043 101 K HN 0.653 nan 8.250 nan 0.000 0.457 102 F N -1.317 118.546 119.950 -0.145 0.000 2.654 102 F HA 0.578 5.104 4.527 -0.003 0.000 0.308 102 F C -1.153 174.441 175.800 -0.344 0.000 1.108 102 F CA -1.190 56.612 58.000 -0.330 0.000 0.957 102 F CB 1.482 40.230 39.000 -0.420 0.000 1.309 102 F HN 0.249 nan 8.300 nan 0.000 0.446 103 K N 2.125 122.361 120.400 -0.273 0.000 2.482 103 K HA 0.670 4.988 4.320 -0.003 0.000 0.251 103 K C -2.319 174.139 176.600 -0.237 0.000 0.936 103 K CA -0.571 55.586 56.287 -0.217 0.000 0.791 103 K CB 1.626 34.060 32.500 -0.109 0.000 1.213 103 K HN 0.616 nan 8.250 nan 0.000 0.428 104 F N 1.439 121.518 119.950 0.215 0.000 2.480 104 F HA 0.497 5.021 4.527 -0.004 0.000 0.329 104 F C 0.356 176.319 175.800 0.272 0.000 1.091 104 F CA -0.480 57.605 58.000 0.141 0.000 0.972 104 F CB 2.150 41.106 39.000 -0.072 0.000 1.150 104 F HN 0.553 nan 8.300 nan 0.000 0.467 105 S N 1.718 117.701 115.700 0.471 0.000 2.651 105 S HA 0.828 5.296 4.470 -0.003 0.000 0.279 105 S C -1.147 173.692 174.600 0.398 0.000 1.148 105 S CA -0.908 57.553 58.200 0.435 0.000 0.837 105 S CB 1.696 65.077 63.200 0.301 0.000 1.138 105 S HN 0.460 nan 8.310 nan 0.000 0.478 106 I N 1.419 122.169 120.570 0.299 0.000 2.377 106 I HA 0.356 4.524 4.170 -0.003 0.000 0.293 106 I C -0.740 175.446 176.117 0.114 0.000 0.987 106 I CA -0.880 60.538 61.300 0.196 0.000 1.185 106 I CB 1.417 39.510 38.000 0.154 0.000 1.341 106 I HN 0.470 nan 8.210 nan 0.000 0.455 107 L N 6.273 127.536 121.223 0.067 0.000 2.276 107 L HA 0.295 4.633 4.340 -0.003 0.000 0.286 107 L C 0.227 177.091 176.870 -0.009 0.000 1.061 107 L CA -0.696 54.148 54.840 0.007 0.000 0.807 107 L CB 0.607 42.641 42.059 -0.043 0.000 1.177 107 L HN 0.681 nan 8.230 nan 0.000 0.429 108 N N 2.717 121.410 118.700 -0.012 0.000 2.374 108 N HA 0.172 4.910 4.740 -0.003 0.000 0.284 108 N C 0.885 176.377 175.510 -0.030 0.000 1.280 108 N CA -0.010 53.030 53.050 -0.018 0.000 0.963 108 N CB 0.397 38.880 38.487 -0.008 0.000 1.141 108 N HN 0.547 nan 8.380 nan 0.000 0.565 109 A N -0.626 122.176 122.820 -0.029 0.000 2.024 109 A HA -0.146 4.172 4.320 -0.003 0.000 0.220 109 A C 1.660 179.226 177.584 -0.031 0.000 1.164 109 A CA 1.320 53.340 52.037 -0.030 0.000 0.643 109 A CB -0.681 18.303 19.000 -0.027 0.000 0.806 109 A HN 0.726 nan 8.150 nan 0.000 0.451 110 K N -1.502 118.880 120.400 -0.030 0.000 2.444 110 K HA 0.238 4.555 4.320 -0.003 0.000 0.193 110 K C 1.053 177.626 176.600 -0.045 0.000 1.024 110 K CA 0.448 56.715 56.287 -0.032 0.000 1.077 110 K CB -0.017 32.467 32.500 -0.026 0.000 0.833 110 K HN 0.633 nan 8.250 nan 0.000 0.517 111 G N 1.867 110.635 108.800 -0.053 0.000 2.159 111 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.256 111 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.256 111 G C -0.422 174.423 174.900 -0.092 0.000 0.977 111 G CA -0.033 45.018 45.100 -0.081 0.000 0.652 111 G HN 0.398 nan 8.290 nan 0.000 0.531 112 E N 0.737 120.903 120.200 -0.057 0.000 2.331 112 E HA 0.428 4.776 4.350 -0.003 0.000 0.272 112 E C 0.160 176.746 176.600 -0.023 0.000 1.036 112 E CA -0.448 55.926 56.400 -0.044 0.000 0.864 112 E CB 0.882 30.568 29.700 -0.024 0.000 1.035 112 E HN 0.516 nan 8.360 nan 0.000 0.408 113 E N 1.641 121.836 120.200 -0.008 0.000 2.344 113 E HA 0.092 4.440 4.350 -0.003 0.000 0.270 113 E C -0.284 176.345 176.600 0.048 0.000 1.021 113 E CA 0.097 56.524 56.400 0.045 0.000 0.887 113 E CB 0.752 30.502 29.700 0.082 0.000 0.997 113 E HN 0.466 nan 8.360 nan 0.000 0.429 114 T N -0.305 114.289 114.554 0.067 0.000 2.896 114 T HA 0.290 4.637 4.350 -0.003 0.000 0.297 114 T C -0.510 174.221 174.700 0.051 0.000 1.108 114 T CA -1.173 60.956 62.100 0.049 0.000 1.004 114 T CB 1.320 70.219 68.868 0.051 0.000 1.159 114 T HN 0.352 nan 8.240 nan 0.000 0.499 115 K N -0.455 119.939 120.400 -0.010 0.000 3.148 115 K HA -0.119 4.199 4.320 -0.003 0.000 0.267 115 K C 0.397 176.962 176.600 -0.058 0.000 0.996 115 K CA 0.868 57.097 56.287 -0.098 0.000 0.737 115 K CB -2.627 29.778 32.500 -0.159 0.000 1.308 115 K HN 1.208 nan 8.250 nan 0.000 0.470 116 A N 0.543 123.375 122.820 0.021 0.000 2.407 116 A HA 0.602 4.920 4.320 -0.003 0.000 0.248 116 A C 0.273 177.882 177.584 0.042 0.000 1.082 116 A CA -0.091 52.011 52.037 0.110 0.000 0.785 116 A CB 0.540 19.591 19.000 0.085 0.000 1.020 116 A HN 0.440 nan 8.150 nan 0.000 0.489 117 M N 1.832 121.517 119.600 0.142 0.000 2.326 117 M HA 0.404 4.882 4.480 -0.003 0.000 0.292 117 M C -0.938 175.328 176.300 -0.056 0.000 1.081 117 M CA -0.186 55.049 55.300 -0.108 0.000 0.919 117 M CB 1.781 34.199 32.600 -0.303 0.000 1.634 117 M HN 0.899 nan 8.290 nan 0.000 0.451 118 E N 2.498 122.625 120.200 -0.122 0.000 2.312 118 E HA 0.603 4.951 4.350 -0.003 0.000 0.267 118 E C -1.149 175.452 176.600 0.000 0.000 0.894 118 E CA -0.990 55.377 56.400 -0.055 0.000 0.773 118 E CB 1.784 31.427 29.700 -0.094 0.000 1.241 118 E HN 0.615 nan 8.360 nan 0.000 0.432 119 S N 0.684 116.211 115.700 -0.288 0.000 2.549 119 S HA 0.190 4.658 4.470 -0.003 0.000 0.279 119 S C 0.898 175.425 174.600 -0.120 0.000 1.321 119 S CA 0.239 58.252 58.200 -0.312 0.000 1.054 119 S CB 1.224 63.871 63.200 -0.922 0.000 0.899 119 S HN 0.776 nan 8.310 nan 0.000 0.497 120 Q N 1.991 121.790 119.800 -0.003 0.000 2.415 120 Q HA 0.256 4.594 4.340 -0.003 0.000 0.206 120 Q C 0.690 176.645 176.000 -0.076 0.000 0.946 120 Q CA 0.723 56.505 55.803 -0.034 0.000 0.951 120 Q CB -0.656 28.079 28.738 -0.005 0.000 1.026 120 Q HN 0.992 nan 8.270 nan 0.000 0.510 121 R N -4.445 115.992 120.500 -0.104 0.000 3.012 121 R HA 0.673 5.011 4.340 -0.003 0.000 0.287 121 R C -1.307 174.891 176.300 -0.170 0.000 0.990 121 R CA -0.379 55.622 56.100 -0.165 0.000 0.839 121 R CB 0.161 30.311 30.300 -0.249 0.000 1.317 121 R HN 0.375 nan 8.270 nan 0.000 0.518 122 A N 0.988 123.713 122.820 -0.159 0.000 2.388 122 A HA 0.552 4.870 4.320 -0.003 0.000 0.257 122 A C -1.194 176.248 177.584 -0.238 0.000 1.095 122 A CA -0.141 51.861 52.037 -0.058 0.000 0.791 122 A CB 0.031 19.032 19.000 0.001 0.000 1.029 122 A HN 0.477 nan 8.150 nan 0.000 0.489 123 Y N 0.171 120.414 120.300 -0.094 0.000 2.487 123 Y HA 0.500 5.048 4.550 -0.004 0.000 0.337 123 Y C 0.802 176.650 175.900 -0.087 0.000 1.076 123 Y CA -0.523 57.350 58.100 -0.377 0.000 1.115 123 Y CB 1.496 39.341 38.460 -1.024 0.000 1.235 123 Y HN 0.731 nan 8.280 nan 0.000 0.468 124 R N 2.877 123.396 120.500 0.032 0.000 2.216 124 R HA 0.347 4.685 4.340 -0.003 0.000 0.332 124 R C -1.857 174.650 176.300 0.346 0.000 1.056 124 R CA -0.149 56.090 56.100 0.232 0.000 0.901 124 R CB 0.029 30.431 30.300 0.170 0.000 1.039 124 R HN 0.561 nan 8.270 nan 0.000 0.456 125 F N 4.437 124.610 119.950 0.372 0.000 2.443 125 F HA 0.338 4.863 4.527 -0.004 0.000 0.335 125 F C 0.411 176.294 175.800 0.138 0.000 1.104 125 F CA -0.630 57.564 58.000 0.323 0.000 1.013 125 F CB 1.865 41.056 39.000 0.318 0.000 1.136 125 F HN 0.244 nan 8.300 nan 0.000 0.470 126 V N 0.312 120.361 119.914 0.226 0.000 3.113 126 V HA 0.509 4.627 4.120 -0.003 0.000 0.316 126 V C -0.446 175.662 176.094 0.023 0.000 1.125 126 V CA -1.246 61.108 62.300 0.090 0.000 1.026 126 V CB 1.578 33.429 31.823 0.047 0.000 1.080 126 V HN 0.797 nan 8.190 nan 0.000 0.444 127 Q N 0.729 120.504 119.800 -0.043 0.000 2.269 127 Q HA 0.374 4.712 4.340 -0.003 0.000 0.300 127 Q C 1.167 177.124 176.000 -0.073 0.000 1.070 127 Q CA 1.483 57.231 55.803 -0.092 0.000 0.957 127 Q CB 0.113 28.791 28.738 -0.100 0.000 1.131 127 Q HN 2.051 nan 8.270 nan 0.000 0.377 128 G N 3.194 111.942 108.800 -0.085 0.000 2.176 128 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.253 128 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.253 128 G C -0.109 174.744 174.900 -0.078 0.000 0.979 128 G CA 0.342 45.394 45.100 -0.080 0.000 0.641 128 G HN 0.608 nan 8.290 nan 0.000 0.530 129 K N 1.765 122.141 120.400 -0.039 0.000 2.234 129 K HA 0.528 4.846 4.320 -0.003 0.000 0.282 129 K C -0.150 176.438 176.600 -0.021 0.000 1.039 129 K CA -0.308 55.923 56.287 -0.092 0.000 0.928 129 K CB 0.741 33.201 32.500 -0.066 0.000 1.039 129 K HN 0.329 nan 8.250 nan 0.000 0.470 130 D N 2.362 122.629 120.400 -0.222 0.000 2.252 130 D HA 0.394 5.032 4.640 -0.003 0.000 0.245 130 D C -0.990 175.088 176.300 -0.370 0.000 1.009 130 D CA -0.477 53.463 54.000 -0.101 0.000 0.870 130 D CB 0.484 41.244 40.800 -0.066 0.000 1.251 130 D HN 0.444 nan 8.370 nan 0.000 0.460 131 W N 0.184 121.484 121.300 0.001 0.000 2.936 131 W HA 0.661 5.320 4.660 -0.003 0.000 0.338 131 W C 0.360 176.778 176.519 -0.168 0.000 1.121 131 W CA -0.477 56.762 57.345 -0.176 0.000 1.209 131 W CB 2.859 32.009 29.460 -0.516 0.000 1.420 131 W HN 0.817 nan 8.180 nan 0.000 0.516 132 G N 0.390 109.227 108.800 0.061 0.000 2.435 132 G HA2 0.490 4.448 3.960 -0.003 0.000 0.228 132 G HA3 0.490 4.448 3.960 -0.003 0.000 0.228 132 G C -2.309 172.114 174.900 -0.795 0.000 1.198 132 G CA -0.874 43.974 45.100 -0.419 0.000 0.948 132 G HN 0.162 nan 8.290 nan 0.000 0.487 133 F N 1.276 121.067 119.950 -0.264 0.000 2.553 133 F HA 0.409 4.935 4.527 -0.002 0.000 0.335 133 F C 1.293 176.997 175.800 -0.160 0.000 1.148 133 F CA -0.909 57.061 58.000 -0.049 0.000 0.963 133 F CB 2.367 41.481 39.000 0.189 0.000 1.217 133 F HN 0.666 nan 8.300 nan 0.000 0.441 134 K N 1.229 121.704 120.400 0.124 0.000 2.211 134 K HA 0.004 4.322 4.320 -0.003 0.000 0.203 134 K C 0.069 176.712 176.600 0.073 0.000 1.050 134 K CA 1.223 57.603 56.287 0.155 0.000 0.945 134 K CB 0.103 32.727 32.500 0.207 0.000 0.732 134 K HN 0.453 nan 8.250 nan 0.000 0.451 135 K N 0.741 121.120 120.400 -0.036 0.000 3.016 135 K HA 0.113 4.430 4.320 -0.003 0.000 0.226 135 K C -0.169 176.416 176.600 -0.026 0.000 1.245 135 K CA -0.439 55.600 56.287 -0.414 0.000 1.174 135 K CB 0.157 32.093 32.500 -0.939 0.000 1.572 135 K HN 0.031 nan 8.250 nan 0.000 0.462 136 F N 1.433 121.423 119.950 0.066 0.000 2.113 136 F HA 0.092 4.617 4.527 -0.003 0.000 0.297 136 F C 0.544 176.414 175.800 0.117 0.000 1.103 136 F CA 0.848 58.900 58.000 0.087 0.000 1.248 136 F CB 0.356 39.405 39.000 0.082 0.000 0.999 136 F HN 0.129 nan 8.300 nan 0.000 0.475 137 I N -0.414 120.202 120.570 0.077 0.000 2.787 137 I HA 0.248 4.416 4.170 -0.003 0.000 0.294 137 I C -0.765 175.469 176.117 0.195 0.000 1.365 137 I CA -0.922 60.365 61.300 -0.021 0.000 1.029 137 I CB 1.539 39.407 38.000 -0.219 0.000 1.313 137 I HN -0.247 nan 8.210 nan 0.000 0.431 138 R N 4.929 125.445 120.500 0.026 0.000 2.522 138 R HA 0.145 4.483 4.340 -0.003 0.000 0.284 138 R C 1.079 177.389 176.300 0.017 0.000 1.032 138 R CA -0.014 55.975 56.100 -0.185 0.000 1.049 138 R CB 0.559 30.729 30.300 -0.217 0.000 0.956 138 R HN 0.574 nan 8.270 nan 0.000 0.422 139 R N 2.540 123.035 120.500 -0.009 0.000 2.091 139 R HA -0.133 4.205 4.340 -0.003 0.000 0.238 139 R C 1.849 178.182 176.300 0.056 0.000 1.136 139 R CA 1.948 58.094 56.100 0.077 0.000 0.959 139 R CB -0.367 29.974 30.300 0.068 0.000 0.856 139 R HN 0.849 nan 8.270 nan 0.000 0.437 140 G N -0.534 108.271 108.800 0.008 0.000 2.534 140 G HA2 -0.239 3.718 3.960 -0.003 0.000 0.217 140 G HA3 -0.239 3.718 3.960 -0.003 0.000 0.217 140 G C 1.092 176.017 174.900 0.042 0.000 1.128 140 G CA 0.162 45.267 45.100 0.008 0.000 0.784 140 G HN 0.390 nan 8.290 nan 0.000 0.542 141 F N 0.632 120.543 119.950 -0.066 0.000 2.118 141 F HA 0.163 4.688 4.527 -0.003 0.000 0.293 141 F C 2.223 177.998 175.800 -0.041 0.000 1.102 141 F CA 0.684 58.649 58.000 -0.058 0.000 1.247 141 F CB -0.302 38.653 39.000 -0.075 0.000 1.017 141 F HN 0.067 nan 8.300 nan 0.000 0.475 142 L N 0.690 121.905 121.223 -0.012 0.000 2.042 142 L HA -0.179 4.159 4.340 -0.003 0.000 0.210 142 L C 1.996 178.792 176.870 -0.124 0.000 1.076 142 L CA 1.846 56.620 54.840 -0.110 0.000 0.749 142 L CB -0.904 41.169 42.059 0.025 0.000 0.893 142 L HN 0.274 nan 8.230 nan 0.000 0.432 143 L N -1.051 120.155 121.223 -0.028 0.000 2.395 143 L HA -0.037 4.301 4.340 -0.003 0.000 0.218 143 L C 0.564 177.390 176.870 -0.073 0.000 1.130 143 L CA 0.154 54.994 54.840 -0.001 0.000 0.826 143 L CB -0.388 41.686 42.059 0.025 0.000 0.941 143 L HN 0.227 nan 8.230 nan 0.000 0.451 144 D N 1.153 121.471 120.400 -0.137 0.000 2.352 144 D HA -0.031 4.606 4.640 -0.003 0.000 0.245 144 D C 1.136 177.335 176.300 -0.167 0.000 1.224 144 D CA -0.023 53.894 54.000 -0.139 0.000 0.879 144 D CB 1.107 41.827 40.800 -0.134 0.000 1.057 144 D HN 0.386 nan 8.370 nan 0.000 0.491 145 E N 3.105 123.239 120.200 -0.110 0.000 2.187 145 E HA -0.286 4.062 4.350 -0.003 0.000 0.199 145 E C 1.577 178.110 176.600 -0.111 0.000 1.004 145 E CA 1.418 57.760 56.400 -0.096 0.000 0.813 145 E CB -0.151 29.514 29.700 -0.058 0.000 0.736 145 E HN 0.393 nan 8.360 nan 0.000 0.468 146 A N 1.596 124.351 122.820 -0.109 0.000 2.076 146 A HA -0.183 4.135 4.320 -0.003 0.000 0.220 146 A C 1.803 179.315 177.584 -0.120 0.000 1.160 146 A CA 1.450 53.431 52.037 -0.094 0.000 0.653 146 A CB -0.488 18.469 19.000 -0.071 0.000 0.801 146 A HN 0.257 nan 8.150 nan 0.000 0.455 147 N N -0.657 117.914 118.700 -0.215 0.000 2.494 147 N HA 0.035 4.773 4.740 -0.003 0.000 0.182 147 N C 1.265 176.659 175.510 -0.194 0.000 1.076 147 N CA 1.111 53.995 53.050 -0.276 0.000 0.908 147 N CB -0.028 38.016 38.487 -0.738 0.000 0.967 147 N HN 0.675 nan 8.380 nan 0.000 0.449 148 G N 0.668 109.374 108.800 -0.158 0.000 2.148 148 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.254 148 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.254 148 G C 0.597 175.439 174.900 -0.096 0.000 0.981 148 G CA 0.141 45.182 45.100 -0.098 0.000 0.670 148 G HN 0.373 nan 8.290 nan 0.000 0.528 149 L N -0.490 120.649 121.223 -0.141 0.000 2.607 149 L HA 0.404 4.742 4.340 -0.003 0.000 0.228 149 L C 1.109 177.912 176.870 -0.111 0.000 1.123 149 L CA 0.278 55.051 54.840 -0.112 0.000 0.890 149 L CB 0.216 42.205 42.059 -0.116 0.000 1.103 149 L HN 0.220 nan 8.230 nan 0.000 0.468 150 L N 1.976 123.141 121.223 -0.096 0.000 2.732 150 L HA 0.313 4.651 4.340 -0.003 0.000 0.246 150 L C -2.262 174.590 176.870 -0.030 0.000 1.407 150 L CA -1.426 53.379 54.840 -0.060 0.000 0.861 150 L CB 0.666 42.711 42.059 -0.025 0.000 1.161 150 L HN -0.105 nan 8.230 nan 0.000 0.510 151 P HA 0.045 nan 4.420 nan 0.000 0.267 151 P C -0.262 177.037 177.300 -0.001 0.000 1.205 151 P CA 0.338 63.426 63.100 -0.019 0.000 0.765 151 P CB 0.743 32.428 31.700 -0.024 0.000 0.828 152 D N 1.333 121.739 120.400 0.009 0.000 2.811 152 D HA -0.209 4.429 4.640 -0.003 0.000 0.231 152 D C 0.392 176.721 176.300 0.048 0.000 1.157 152 D CA 1.817 55.831 54.000 0.025 0.000 0.716 152 D CB -1.713 39.096 40.800 0.016 0.000 1.077 152 D HN 0.606 nan 8.370 nan 0.000 0.428 153 D N -1.083 119.352 120.400 0.058 0.000 2.870 153 D HA -0.221 4.417 4.640 -0.003 0.000 0.228 153 D C -0.683 175.683 176.300 0.111 0.000 1.147 153 D CA 1.106 55.169 54.000 0.106 0.000 0.757 153 D CB -0.597 40.304 40.800 0.169 0.000 1.091 153 D HN 0.502 nan 8.370 nan 0.000 0.429 154 K N 0.188 120.618 120.400 0.049 0.000 2.274 154 K HA 0.492 4.810 4.320 -0.003 0.000 0.262 154 K C -0.364 176.205 176.600 -0.053 0.000 0.961 154 K CA -1.133 55.166 56.287 0.019 0.000 0.833 154 K CB 1.981 34.483 32.500 0.003 0.000 1.102 154 K HN 0.044 nan 8.250 nan 0.000 0.436 155 L N 2.387 123.536 121.223 -0.124 0.000 2.264 155 L HA 0.316 4.654 4.340 -0.003 0.000 0.289 155 L C -0.833 175.914 176.870 -0.206 0.000 1.044 155 L CA 0.453 55.128 54.840 -0.275 0.000 0.807 155 L CB 1.429 43.109 42.059 -0.632 0.000 1.192 155 L HN 0.514 nan 8.230 nan 0.000 0.425 156 T N 6.746 121.223 114.554 -0.128 0.000 2.772 156 T HA 0.554 4.902 4.350 -0.003 0.000 0.288 156 T C -0.243 174.459 174.700 0.002 0.000 0.994 156 T CA -0.285 61.779 62.100 -0.061 0.000 0.951 156 T CB 0.534 69.382 68.868 -0.034 0.000 0.933 156 T HN 0.429 nan 8.240 nan 0.000 0.447 157 L N 3.239 124.490 121.223 0.047 0.000 2.331 157 L HA 0.699 5.037 4.340 -0.003 0.000 0.275 157 L C -0.863 176.173 176.870 0.276 0.000 1.022 157 L CA -1.043 53.887 54.840 0.150 0.000 0.812 157 L CB 1.390 43.516 42.059 0.112 0.000 1.257 157 L HN 0.523 nan 8.230 nan 0.000 0.435 158 F N 2.701 122.717 119.950 0.110 0.000 2.536 158 F HA 0.466 4.990 4.527 -0.004 0.000 0.322 158 F C -0.618 175.269 175.800 0.145 0.000 1.144 158 F CA -1.086 56.961 58.000 0.078 0.000 0.924 158 F CB 1.325 40.349 39.000 0.039 0.000 1.181 158 F HN 0.431 nan 8.300 nan 0.000 0.438 159 C N 6.398 125.481 119.300 -0.361 0.000 2.322 159 C HA 0.652 5.110 4.460 -0.003 0.000 0.324 159 C C -0.683 173.922 174.990 -0.641 0.000 1.284 159 C CA -0.221 58.645 59.018 -0.253 0.000 1.606 159 C CB 0.278 28.061 27.740 0.071 0.000 2.251 159 C HN 0.912 nan 8.230 nan 0.000 0.502 160 E N 3.942 123.835 120.200 -0.511 0.000 2.145 160 E HA 0.554 4.902 4.350 -0.003 0.000 0.270 160 E C -1.101 175.221 176.600 -0.464 0.000 0.906 160 E CA -0.443 55.659 56.400 -0.496 0.000 0.761 160 E CB 1.984 31.486 29.700 -0.331 0.000 1.116 160 E HN 0.572 nan 8.360 nan 0.000 0.408 161 V N 2.282 121.777 119.914 -0.698 0.000 2.495 161 V HA 0.351 4.469 4.120 -0.003 0.000 0.298 161 V C -0.380 175.281 176.094 -0.722 0.000 1.031 161 V CA -0.739 61.062 62.300 -0.833 0.000 0.871 161 V CB 1.891 32.837 31.823 -1.462 0.000 0.988 161 V HN 0.602 nan 8.190 nan 0.000 0.432 162 S N 3.384 118.865 115.700 -0.366 0.000 2.667 162 S HA 0.426 4.894 4.470 -0.003 0.000 0.304 162 S C -0.351 174.222 174.600 -0.045 0.000 1.135 162 S CA -0.471 57.631 58.200 -0.163 0.000 1.125 162 S CB 1.410 64.549 63.200 -0.101 0.000 0.996 162 S HN 0.451 nan 8.310 nan 0.000 0.474 163 V N 4.956 124.910 119.914 0.065 0.000 2.427 163 V HA 0.331 4.449 4.120 -0.003 0.000 0.268 163 V C 0.533 176.699 176.094 0.119 0.000 1.046 163 V CA -0.217 62.177 62.300 0.157 0.000 0.970 163 V CB 0.354 32.349 31.823 0.286 0.000 1.001 163 V HN 0.712 nan 8.190 nan 0.000 0.476 164 V N 0.000 119.976 119.914 0.103 0.000 2.409 164 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 164 V CA 0.000 62.342 62.300 0.070 0.000 1.235 164 V CB 0.000 31.848 31.823 0.042 0.000 1.184 164 V HN 0.000 nan 8.190 nan 0.000 0.556