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 3ey6_1_A DATA FIRST_RESID 33 DATA SEQUENCE MREWLDILGN GLLRKKTLVP GPPGSSRPVK GQVVTVHLQT SLENGTRVQE DATA SEQUENCE EPELVFTLGD CDVIQALDLS VPLMDVGETA MVTADSKYCY GPQGRSPYIP DATA SEQUENCE PHAALCLEVT LKTAVDGP 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 33 M HA 0.000 nan 4.480 nan 0.000 0.227 33 M C 0.000 176.271 176.300 -0.048 0.000 1.140 33 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 33 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 34 R N 1.491 121.943 120.500 -0.080 0.000 2.474 34 R HA 0.671 4.915 4.340 -0.159 0.000 0.295 34 R C -0.423 175.799 176.300 -0.130 0.000 0.980 34 R CA -0.329 55.710 56.100 -0.102 0.000 0.934 34 R CB 1.065 31.285 30.300 -0.135 0.000 1.101 34 R HN 0.509 nan 8.270 nan 0.000 0.469 35 E N 1.269 121.416 120.200 -0.087 0.000 2.343 35 E HA 0.098 4.352 4.350 -0.159 0.000 0.269 35 E C -0.433 176.117 176.600 -0.084 0.000 1.047 35 E CA -0.384 55.992 56.400 -0.039 0.000 0.874 35 E CB 0.752 30.467 29.700 0.024 0.000 1.033 35 E HN 0.305 nan 8.360 nan 0.000 0.409 36 W N 2.155 123.451 121.300 -0.007 0.000 2.170 36 W HA 0.139 4.700 4.660 -0.165 0.000 0.342 36 W C -0.148 176.364 176.519 -0.012 0.000 1.294 36 W CA -0.137 57.202 57.345 -0.009 0.000 1.246 36 W CB 0.198 29.653 29.460 -0.008 0.000 1.156 36 W HN 0.285 nan 8.180 nan 0.000 0.572 37 L N 3.981 125.352 121.223 0.246 0.000 2.313 37 L HA 0.316 4.561 4.340 -0.159 0.000 0.283 37 L C -0.599 176.358 176.870 0.144 0.000 1.013 37 L CA -0.489 54.435 54.840 0.141 0.000 0.816 37 L CB 1.074 43.175 42.059 0.071 0.000 1.236 37 L HN 0.264 nan 8.230 nan 0.000 0.419 38 D N 4.844 125.294 120.400 0.084 0.000 2.411 38 D HA 0.171 4.716 4.640 -0.159 0.000 0.225 38 D C 1.184 177.486 176.300 0.003 0.000 1.156 38 D CA 0.095 54.116 54.000 0.035 0.000 0.874 38 D CB 0.590 41.398 40.800 0.014 0.000 1.034 38 D HN 0.630 nan 8.370 nan 0.000 0.502 39 I N 2.739 123.297 120.570 -0.020 0.000 2.252 39 I HA -0.214 3.860 4.170 -0.159 0.000 0.245 39 I C 1.801 177.876 176.117 -0.071 0.000 1.102 39 I CA 0.851 62.123 61.300 -0.046 0.000 1.385 39 I CB 0.142 38.100 38.000 -0.070 0.000 1.064 39 I HN 0.416 nan 8.210 nan 0.000 0.414 40 L N -0.142 121.016 121.223 -0.108 0.000 2.693 40 L HA 0.320 4.565 4.340 -0.159 0.000 0.235 40 L C 1.344 178.189 176.870 -0.043 0.000 1.127 40 L CA 0.347 55.128 54.840 -0.099 0.000 0.914 40 L CB 0.318 42.262 42.059 -0.192 0.000 1.193 40 L HN 0.446 nan 8.230 nan 0.000 0.502 41 G N 1.821 110.603 108.800 -0.030 0.000 2.143 41 G HA2 -0.320 3.544 3.960 -0.159 0.000 0.249 41 G HA3 -0.320 3.544 3.960 -0.159 0.000 0.249 41 G C 0.328 175.228 174.900 -0.001 0.000 0.981 41 G CA 0.609 45.703 45.100 -0.010 0.000 0.665 41 G HN 0.609 nan 8.290 nan 0.000 0.528 42 N N -0.925 117.775 118.700 0.000 0.000 2.194 42 N HA 0.434 5.078 4.740 -0.159 0.000 0.231 42 N C 1.542 177.060 175.510 0.014 0.000 1.247 42 N CA 0.765 53.827 53.050 0.020 0.000 0.884 42 N CB 0.118 38.639 38.487 0.055 0.000 1.146 42 N HN 1.471 nan 8.380 nan 0.000 0.516 43 G N 0.497 109.292 108.800 -0.009 0.000 2.212 43 G HA2 -0.297 3.567 3.960 -0.159 0.000 0.266 43 G HA3 -0.297 3.567 3.960 -0.159 0.000 0.266 43 G C 0.552 175.439 174.900 -0.022 0.000 0.978 43 G CA 0.703 45.785 45.100 -0.030 0.000 0.632 43 G HN 0.356 nan 8.290 nan 0.000 0.537 44 L N -0.959 120.280 121.223 0.026 0.000 2.585 44 L HA 0.540 4.784 4.340 -0.159 0.000 0.226 44 L C 0.538 177.451 176.870 0.072 0.000 1.113 44 L CA 0.102 55.004 54.840 0.102 0.000 0.876 44 L CB 0.569 42.798 42.059 0.284 0.000 1.072 44 L HN 0.224 nan 8.230 nan 0.000 0.468 45 L N 0.717 121.901 121.223 -0.065 0.000 2.518 45 L HA 0.440 4.684 4.340 -0.159 0.000 0.262 45 L C -0.837 176.005 176.870 -0.046 0.000 0.982 45 L CA -0.152 54.622 54.840 -0.111 0.000 0.873 45 L CB 1.097 42.933 42.059 -0.371 0.000 1.198 45 L HN -0.013 nan 8.230 nan 0.000 0.427 46 R N 3.222 123.743 120.500 0.033 0.000 2.686 46 R HA 0.812 5.057 4.340 -0.159 0.000 0.286 46 R C -1.125 175.389 176.300 0.357 0.000 0.969 46 R CA -1.065 55.125 56.100 0.150 0.000 0.898 46 R CB 2.199 32.503 30.300 0.008 0.000 1.183 46 R HN 0.509 nan 8.270 nan 0.000 0.456 47 K N 0.942 121.570 120.400 0.379 0.000 2.422 47 K HA 0.463 4.688 4.320 -0.159 0.000 0.251 47 K C -1.404 175.195 176.600 -0.001 0.000 0.933 47 K CA -0.973 55.453 56.287 0.230 0.000 0.798 47 K CB 2.258 34.806 32.500 0.080 0.000 1.238 47 K HN 0.387 nan 8.250 nan 0.000 0.428 48 K N 1.728 121.879 120.400 -0.416 0.000 2.443 48 K HA 0.342 4.566 4.320 -0.159 0.000 0.252 48 K C -1.084 175.277 176.600 -0.399 0.000 0.933 48 K CA -0.539 55.336 56.287 -0.686 0.000 0.792 48 K CB 1.905 33.432 32.500 -1.620 0.000 1.185 48 K HN 0.784 nan 8.250 nan 0.000 0.425 49 T N 5.351 119.741 114.554 -0.273 0.000 2.769 49 T HA 0.136 4.390 4.350 -0.159 0.000 0.293 49 T C 1.357 175.940 174.700 -0.194 0.000 0.931 49 T CA -0.101 61.890 62.100 -0.182 0.000 1.139 49 T CB 0.363 69.157 68.868 -0.123 0.000 0.881 49 T HN 0.520 nan 8.240 nan 0.000 0.532 50 L N 3.413 124.541 121.223 -0.157 0.000 2.145 50 L HA 0.201 4.445 4.340 -0.159 0.000 0.201 50 L C 0.411 177.231 176.870 -0.084 0.000 1.075 50 L CA 0.484 55.248 54.840 -0.126 0.000 0.773 50 L CB 0.194 42.190 42.059 -0.105 0.000 0.936 50 L HN 0.365 nan 8.230 nan 0.000 0.451 51 V N 0.595 120.469 119.914 -0.067 0.000 2.409 51 V HA 0.330 4.354 4.120 -0.159 0.000 0.290 51 V C -2.429 173.639 176.094 -0.044 0.000 1.017 51 V CA -1.565 60.707 62.300 -0.046 0.000 0.841 51 V CB 1.375 33.180 31.823 -0.030 0.000 1.003 51 V HN -0.052 nan 8.190 nan 0.000 0.426 52 P HA 0.175 nan 4.420 nan 0.000 0.269 52 P C 0.563 177.847 177.300 -0.027 0.000 1.209 52 P CA 0.316 63.393 63.100 -0.038 0.000 0.776 52 P CB 0.621 32.300 31.700 -0.036 0.000 0.876 53 G N 3.746 112.532 108.800 -0.025 0.000 2.484 53 G HA2 0.230 4.094 3.960 -0.159 0.000 0.235 53 G HA3 0.230 4.094 3.960 -0.159 0.000 0.235 53 G C -2.189 172.701 174.900 -0.017 0.000 1.282 53 G CA -0.590 44.499 45.100 -0.018 0.000 0.857 53 G HN 0.364 nan 8.290 nan 0.000 0.571 54 P HA 0.255 nan 4.420 nan 0.000 0.275 54 P C -2.692 174.601 177.300 -0.012 0.000 1.266 54 P CA -1.516 61.577 63.100 -0.013 0.000 0.793 54 P CB 0.102 31.796 31.700 -0.010 0.000 1.074 55 P HA 0.089 nan 4.420 nan 0.000 0.264 55 P C 0.991 178.285 177.300 -0.010 0.000 1.193 55 P CA 1.399 64.493 63.100 -0.011 0.000 0.763 55 P CB -0.299 31.395 31.700 -0.009 0.000 0.810 56 G N 1.811 110.605 108.800 -0.010 0.000 2.195 56 G HA2 -0.246 3.618 3.960 -0.159 0.000 0.246 56 G HA3 -0.246 3.618 3.960 -0.159 0.000 0.246 56 G C 0.385 175.278 174.900 -0.011 0.000 0.984 56 G CA 0.232 45.326 45.100 -0.010 0.000 0.633 56 G HN 0.798 nan 8.290 nan 0.000 0.525 57 S N -0.183 115.510 115.700 -0.012 0.000 2.585 57 S HA 0.743 5.117 4.470 -0.159 0.000 0.273 57 S C 0.216 174.808 174.600 -0.014 0.000 1.339 57 S CA 0.682 58.874 58.200 -0.013 0.000 1.028 57 S CB 1.985 65.177 63.200 -0.014 0.000 0.906 57 S HN 0.902 nan 8.310 nan 0.000 0.528 58 S N 0.695 116.386 115.700 -0.015 0.000 2.599 58 S HA 0.528 4.902 4.470 -0.159 0.000 0.287 58 S C -0.319 174.271 174.600 -0.017 0.000 1.105 58 S CA -0.989 57.202 58.200 -0.015 0.000 0.899 58 S CB 1.243 64.434 63.200 -0.015 0.000 1.100 58 S HN 0.719 nan 8.310 nan 0.000 0.482 59 R N 1.857 122.347 120.500 -0.017 0.000 2.641 59 R HA 0.314 4.558 4.340 -0.159 0.000 0.269 59 R C -2.276 174.010 176.300 -0.023 0.000 1.074 59 R CA -1.358 54.731 56.100 -0.018 0.000 1.133 59 R CB -0.035 30.256 30.300 -0.014 0.000 1.029 59 R HN 0.387 nan 8.270 nan 0.000 0.488 60 P HA 0.068 nan 4.420 nan 0.000 0.274 60 P C -0.748 176.533 177.300 -0.033 0.000 1.246 60 P CA -0.235 62.840 63.100 -0.041 0.000 0.795 60 P CB 0.784 32.447 31.700 -0.063 0.000 1.006 61 V N 2.098 121.991 119.914 -0.036 0.000 2.483 61 V HA 0.237 4.262 4.120 -0.159 0.000 0.295 61 V C 0.851 176.928 176.094 -0.029 0.000 1.035 61 V CA -0.882 61.403 62.300 -0.026 0.000 0.896 61 V CB 1.047 32.858 31.823 -0.021 0.000 0.986 61 V HN 0.455 nan 8.190 nan 0.000 0.447 62 K N 2.511 122.903 120.400 -0.015 0.000 2.527 62 K HA 0.301 4.526 4.320 -0.159 0.000 0.278 62 K C 1.282 177.876 176.600 -0.011 0.000 0.981 62 K CA 1.059 57.341 56.287 -0.007 0.000 1.009 62 K CB 0.224 32.729 32.500 0.009 0.000 0.895 62 K HN 1.157 nan 8.250 nan 0.000 0.493 63 G N 1.707 110.501 108.800 -0.011 0.000 2.234 63 G HA2 -0.277 3.587 3.960 -0.159 0.000 0.235 63 G HA3 -0.277 3.587 3.960 -0.159 0.000 0.235 63 G C 0.032 174.915 174.900 -0.028 0.000 0.997 63 G CA -0.259 44.834 45.100 -0.011 0.000 0.623 63 G HN 0.605 nan 8.290 nan 0.000 0.514 64 Q N 0.142 119.913 119.800 -0.048 0.000 2.394 64 Q HA 0.496 4.740 4.340 -0.159 0.000 0.248 64 Q C 0.126 176.063 176.000 -0.106 0.000 0.992 64 Q CA -0.206 55.557 55.803 -0.067 0.000 0.888 64 Q CB 1.925 30.619 28.738 -0.072 0.000 1.257 64 Q HN 0.190 nan 8.270 nan 0.000 0.462 65 V N 3.233 123.088 119.914 -0.100 0.000 2.385 65 V HA 0.166 4.191 4.120 -0.159 0.000 0.269 65 V C 0.116 176.103 176.094 -0.177 0.000 1.043 65 V CA -0.387 61.835 62.300 -0.130 0.000 0.906 65 V CB 0.715 32.498 31.823 -0.066 0.000 0.995 65 V HN 0.543 nan 8.190 nan 0.000 0.467 66 V N 2.648 122.367 119.914 -0.325 0.000 2.713 66 V HA 0.790 4.814 4.120 -0.159 0.000 0.307 66 V C -0.010 175.940 176.094 -0.241 0.000 1.052 66 V CA -0.268 61.840 62.300 -0.320 0.000 0.967 66 V CB 1.902 33.449 31.823 -0.461 0.000 1.019 66 V HN 0.726 nan 8.190 nan 0.000 0.459 67 T N 3.654 118.143 114.554 -0.108 0.000 2.812 67 T HA 0.695 4.949 4.350 -0.159 0.000 0.282 67 T C -0.339 174.382 174.700 0.036 0.000 0.990 67 T CA -0.322 61.772 62.100 -0.009 0.000 0.960 67 T CB 1.295 70.165 68.868 0.004 0.000 0.948 67 T HN 1.375 nan 8.240 nan 0.000 0.438 68 V N 0.520 120.505 119.914 0.119 0.000 2.914 68 V HA 0.591 4.616 4.120 -0.159 0.000 0.314 68 V C -0.606 175.607 176.094 0.199 0.000 1.084 68 V CA -1.082 61.312 62.300 0.155 0.000 0.963 68 V CB 1.951 33.901 31.823 0.212 0.000 1.025 68 V HN 1.016 nan 8.190 nan 0.000 0.432 69 H N 3.281 122.390 119.070 0.064 0.000 2.594 69 H HA 0.641 5.101 4.556 -0.160 0.000 0.304 69 H C -1.411 173.954 175.328 0.062 0.000 1.068 69 H CA -0.757 55.324 56.048 0.055 0.000 1.308 69 H CB 1.578 31.363 29.762 0.037 0.000 1.409 69 H HN 0.712 nan 8.280 nan 0.000 0.460 70 L N 5.450 126.792 121.223 0.199 0.000 2.333 70 L HA 0.301 4.545 4.340 -0.159 0.000 0.280 70 L C -1.158 175.734 176.870 0.037 0.000 1.004 70 L CA -0.301 54.576 54.840 0.062 0.000 0.820 70 L CB 1.793 43.910 42.059 0.095 0.000 1.247 70 L HN 0.714 nan 8.230 nan 0.000 0.416 71 Q N 3.396 123.163 119.800 -0.056 0.000 2.331 71 Q HA 0.592 4.837 4.340 -0.159 0.000 0.267 71 Q C -1.092 174.916 176.000 0.014 0.000 1.006 71 Q CA -0.661 55.131 55.803 -0.019 0.000 0.818 71 Q CB 2.174 30.863 28.738 -0.082 0.000 1.276 71 Q HN 0.620 nan 8.270 nan 0.000 0.450 72 T N 1.400 115.981 114.554 0.044 0.000 2.792 72 T HA 0.536 4.790 4.350 -0.159 0.000 0.280 72 T C -0.489 174.244 174.700 0.055 0.000 0.990 72 T CA -0.488 61.650 62.100 0.062 0.000 0.960 72 T CB 1.383 70.309 68.868 0.097 0.000 0.939 72 T HN 0.362 nan 8.240 nan 0.000 0.439 73 S N 2.063 117.796 115.700 0.054 0.000 2.599 73 S HA 0.639 5.014 4.470 -0.159 0.000 0.294 73 S C -0.196 174.438 174.600 0.056 0.000 1.094 73 S CA -0.876 57.351 58.200 0.046 0.000 0.931 73 S CB 1.024 64.246 63.200 0.036 0.000 1.093 73 S HN 0.501 nan 8.310 nan 0.000 0.488 74 L N 2.113 123.365 121.223 0.048 0.000 2.436 74 L HA 0.241 4.486 4.340 -0.159 0.000 0.265 74 L C 2.092 178.987 176.870 0.042 0.000 1.168 74 L CA -0.230 54.640 54.840 0.050 0.000 0.815 74 L CB 0.345 42.429 42.059 0.042 0.000 1.109 74 L HN 0.933 nan 8.230 nan 0.000 0.462 75 E N 1.424 121.649 120.200 0.041 0.000 2.209 75 E HA -0.274 3.980 4.350 -0.159 0.000 0.196 75 E C 1.074 177.689 176.600 0.025 0.000 0.993 75 E CA 1.676 58.095 56.400 0.031 0.000 0.819 75 E CB -0.292 29.423 29.700 0.024 0.000 0.745 75 E HN 0.826 nan 8.360 nan 0.000 0.477 76 N N 0.576 119.290 118.700 0.024 0.000 2.521 76 N HA -0.011 4.633 4.740 -0.159 0.000 0.188 76 N C 1.310 176.830 175.510 0.018 0.000 1.146 76 N CA 1.152 54.213 53.050 0.018 0.000 0.893 76 N CB 0.417 38.914 38.487 0.016 0.000 0.975 76 N HN 0.407 nan 8.380 nan 0.000 0.451 77 G N -1.717 107.095 108.800 0.021 0.000 2.195 77 G HA2 -0.241 3.623 3.960 -0.159 0.000 0.224 77 G HA3 -0.241 3.623 3.960 -0.159 0.000 0.224 77 G C -0.049 174.858 174.900 0.011 0.000 0.990 77 G CA 0.196 45.307 45.100 0.018 0.000 0.639 77 G HN 0.446 nan 8.290 nan 0.000 0.514 78 T N 2.636 117.195 114.554 0.009 0.000 2.817 78 T HA 0.408 4.662 4.350 -0.159 0.000 0.295 78 T C 0.806 175.504 174.700 -0.003 0.000 0.958 78 T CA 0.061 62.159 62.100 -0.004 0.000 1.157 78 T CB 0.511 69.377 68.868 -0.004 0.000 0.898 78 T HN 0.392 nan 8.240 nan 0.000 0.536 79 R N 2.393 122.884 120.500 -0.015 0.000 2.298 79 R HA 0.307 4.551 4.340 -0.159 0.000 0.310 79 R C 1.199 177.479 176.300 -0.033 0.000 1.068 79 R CA -0.347 55.747 56.100 -0.010 0.000 0.957 79 R CB 0.622 30.917 30.300 -0.010 0.000 1.003 79 R HN 0.581 nan 8.270 nan 0.000 0.454 80 V N -0.750 119.164 119.914 0.000 0.000 3.548 80 V HA 0.240 4.265 4.120 -0.159 0.000 0.279 80 V C -0.005 176.126 176.094 0.061 0.000 1.446 80 V CA 0.028 62.335 62.300 0.011 0.000 1.023 80 V CB 0.413 32.276 31.823 0.067 0.000 0.820 80 V HN 0.618 nan 8.190 nan 0.000 0.438 81 Q N 0.360 120.195 119.800 0.058 0.000 2.426 81 Q HA 0.599 4.843 4.340 -0.159 0.000 0.278 81 Q C -1.388 174.655 176.000 0.071 0.000 1.007 81 Q CA -0.194 55.654 55.803 0.075 0.000 0.850 81 Q CB 2.500 31.292 28.738 0.089 0.000 1.427 81 Q HN 0.569 nan 8.270 nan 0.000 0.391 82 E N 1.855 122.103 120.200 0.081 0.000 2.291 82 E HA 0.414 4.669 4.350 -0.159 0.000 0.276 82 E C -1.425 175.246 176.600 0.118 0.000 0.896 82 E CA -0.452 56.014 56.400 0.111 0.000 0.774 82 E CB 1.160 30.928 29.700 0.113 0.000 1.227 82 E HN 0.437 nan 8.360 nan 0.000 0.413 83 E N 5.462 125.761 120.200 0.163 0.000 2.316 83 E HA 0.190 4.445 4.350 -0.159 0.000 0.254 83 E C -2.194 174.507 176.600 0.168 0.000 0.902 83 E CA -1.781 54.698 56.400 0.131 0.000 0.801 83 E CB 2.055 31.824 29.700 0.115 0.000 1.270 83 E HN 0.419 nan 8.360 nan 0.000 0.414 84 P HA 0.027 nan 4.420 nan 0.000 0.231 84 P C -0.113 177.165 177.300 -0.036 0.000 1.168 84 P CA 0.634 63.629 63.100 -0.174 0.000 0.779 84 P CB 0.834 32.370 31.700 -0.273 0.000 0.844 85 E N 0.005 120.222 120.200 0.029 0.000 3.909 85 E HA 0.200 4.455 4.350 -0.159 0.000 0.236 85 E C -0.899 175.748 176.600 0.079 0.000 1.222 85 E CA -0.575 55.850 56.400 0.043 0.000 1.205 85 E CB 0.461 30.170 29.700 0.014 0.000 1.249 85 E HN -0.001 nan 8.360 nan 0.000 0.411 86 L N 1.778 123.076 121.223 0.125 0.000 2.278 86 L HA 0.240 4.484 4.340 -0.159 0.000 0.287 86 L C -0.780 176.223 176.870 0.220 0.000 1.072 86 L CA -0.376 54.564 54.840 0.166 0.000 0.819 86 L CB 1.005 43.177 42.059 0.187 0.000 1.176 86 L HN -0.057 nan 8.230 nan 0.000 0.435 87 V N 7.294 127.323 119.914 0.192 0.000 2.398 87 V HA 0.584 4.608 4.120 -0.159 0.000 0.286 87 V C -0.243 176.019 176.094 0.280 0.000 1.026 87 V CA -0.372 62.023 62.300 0.158 0.000 0.868 87 V CB 0.831 32.702 31.823 0.081 0.000 0.982 87 V HN 0.706 nan 8.190 nan 0.000 0.443 88 F N 1.105 121.068 119.950 0.022 0.000 2.693 88 F HA 0.636 5.090 4.527 -0.122 0.000 0.309 88 F C -0.361 175.449 175.800 0.016 0.000 1.129 88 F CA -0.880 57.132 58.000 0.021 0.000 0.948 88 F CB 1.448 40.463 39.000 0.025 0.000 1.315 88 F HN 0.203 nan 8.300 nan 0.000 0.447 89 T N 3.931 118.568 114.554 0.138 0.000 2.737 89 T HA 0.306 4.560 4.350 -0.159 0.000 0.296 89 T C -0.339 174.407 174.700 0.076 0.000 0.922 89 T CA -0.157 61.955 62.100 0.021 0.000 1.079 89 T CB 0.466 69.368 68.868 0.057 0.000 0.892 89 T HN 0.648 nan 8.240 nan 0.000 0.514 90 L N 4.176 125.322 121.223 -0.129 0.000 2.534 90 L HA 0.449 4.694 4.340 -0.159 0.000 0.271 90 L C 1.203 178.118 176.870 0.074 0.000 1.178 90 L CA 1.466 56.291 54.840 -0.024 0.000 0.907 90 L CB -0.316 41.659 42.059 -0.140 0.000 1.164 90 L HN 0.911 nan 8.230 nan 0.000 0.482 91 G N 2.549 111.436 108.800 0.145 0.000 2.201 91 G HA2 -0.230 3.635 3.960 -0.159 0.000 0.212 91 G HA3 -0.230 3.635 3.960 -0.159 0.000 0.212 91 G C 0.122 175.079 174.900 0.095 0.000 0.994 91 G CA -0.030 45.127 45.100 0.095 0.000 0.644 91 G HN 0.649 nan 8.290 nan 0.000 0.508 92 D N 0.086 120.565 120.400 0.131 0.000 2.533 92 D HA 0.266 4.811 4.640 -0.159 0.000 0.236 92 D C 1.699 178.040 176.300 0.067 0.000 1.137 92 D CA 0.351 54.410 54.000 0.098 0.000 0.867 92 D CB 0.826 41.699 40.800 0.121 0.000 1.170 92 D HN 0.262 nan 8.370 nan 0.000 0.474 93 C N 1.286 120.613 119.300 0.045 0.000 2.448 93 C HA -0.107 4.257 4.460 -0.159 0.000 0.280 93 C C 1.745 176.747 174.990 0.020 0.000 1.398 93 C CA 0.360 59.397 59.018 0.032 0.000 1.774 93 C CB -0.571 27.185 27.740 0.027 0.000 1.888 93 C HN 0.691 nan 8.230 nan 0.000 0.519 94 D N 0.469 120.879 120.400 0.016 0.000 2.339 94 D HA 0.030 4.574 4.640 -0.159 0.000 0.217 94 D C 0.446 176.733 176.300 -0.022 0.000 1.050 94 D CA 0.199 54.201 54.000 0.003 0.000 0.856 94 D CB -0.458 40.348 40.800 0.009 0.000 0.922 94 D HN 0.229 nan 8.370 nan 0.000 0.518 95 V N 2.893 122.787 119.914 -0.035 0.000 2.585 95 V HA 0.033 4.057 4.120 -0.159 0.000 0.296 95 V C 1.336 177.375 176.094 -0.092 0.000 1.035 95 V CA -0.808 61.431 62.300 -0.101 0.000 1.084 95 V CB 0.387 32.131 31.823 -0.133 0.000 0.953 95 V HN 0.205 nan 8.190 nan 0.000 0.483 96 I N 2.450 122.932 120.570 -0.145 0.000 2.932 96 I HA -0.013 4.062 4.170 -0.159 0.000 0.295 96 I C 1.368 177.432 176.117 -0.088 0.000 1.227 96 I CA 0.177 61.375 61.300 -0.169 0.000 1.429 96 I CB 0.142 37.926 38.000 -0.360 0.000 1.339 96 I HN 0.655 nan 8.210 nan 0.000 0.589 97 Q N 4.176 123.959 119.800 -0.029 0.000 2.135 97 Q HA -0.216 4.029 4.340 -0.159 0.000 0.204 97 Q C 2.307 178.313 176.000 0.010 0.000 0.981 97 Q CA 1.911 57.735 55.803 0.036 0.000 0.856 97 Q CB -0.193 28.644 28.738 0.165 0.000 0.902 97 Q HN 0.967 nan 8.270 nan 0.000 0.425 98 A N 0.618 123.441 122.820 0.005 0.000 1.978 98 A HA -0.159 4.065 4.320 -0.159 0.000 0.220 98 A C 1.965 179.543 177.584 -0.010 0.000 1.170 98 A CA 1.175 53.209 52.037 -0.005 0.000 0.636 98 A CB -0.399 18.601 19.000 0.000 0.000 0.810 98 A HN 0.282 nan 8.150 nan 0.000 0.448 99 L N -1.643 119.566 121.223 -0.023 0.000 2.221 99 L HA -0.024 4.220 4.340 -0.159 0.000 0.202 99 L C 2.285 179.187 176.870 0.053 0.000 1.074 99 L CA 1.228 56.074 54.840 0.009 0.000 0.795 99 L CB -0.451 41.578 42.059 -0.049 0.000 0.960 99 L HN 0.375 nan 8.230 nan 0.000 0.458 100 D N 0.501 120.922 120.400 0.034 0.000 2.182 100 D HA -0.184 4.360 4.640 -0.159 0.000 0.201 100 D C 2.060 178.389 176.300 0.047 0.000 0.986 100 D CA 1.269 55.309 54.000 0.067 0.000 0.847 100 D CB 0.113 40.940 40.800 0.045 0.000 0.942 100 D HN 0.208 nan 8.370 nan 0.000 0.467 101 L N -0.479 120.754 121.223 0.016 0.000 2.529 101 L HA 0.134 4.378 4.340 -0.159 0.000 0.223 101 L C 2.042 178.910 176.870 -0.003 0.000 1.113 101 L CA 0.571 55.407 54.840 -0.007 0.000 0.861 101 L CB 0.009 42.038 42.059 -0.050 0.000 1.012 101 L HN 0.119 nan 8.230 nan 0.000 0.461 102 S N -1.851 113.858 115.700 0.015 0.000 2.566 102 S HA -0.000 4.374 4.470 -0.159 0.000 0.234 102 S C 1.745 176.365 174.600 0.034 0.000 1.075 102 S CA 0.191 58.403 58.200 0.020 0.000 0.926 102 S CB -0.234 62.980 63.200 0.024 0.000 0.811 102 S HN 0.018 nan 8.310 nan 0.000 0.518 103 V N 3.574 123.526 119.914 0.063 0.000 2.392 103 V HA -0.036 3.989 4.120 -0.159 0.000 0.249 103 V C -0.805 175.311 176.094 0.035 0.000 1.059 103 V CA 1.957 64.300 62.300 0.071 0.000 1.051 103 V CB -1.735 30.178 31.823 0.150 0.000 0.658 103 V HN 0.397 nan 8.190 nan 0.000 0.455 104 P HA -0.066 nan 4.420 nan 0.000 0.225 104 P C 1.464 178.766 177.300 0.003 0.000 1.148 104 P CA 1.127 64.234 63.100 0.011 0.000 0.779 104 P CB -0.056 31.653 31.700 0.014 0.000 0.780 105 L N -2.940 118.285 121.223 0.004 0.000 2.591 105 L HA 0.155 4.399 4.340 -0.159 0.000 0.228 105 L C 1.136 178.002 176.870 -0.008 0.000 1.133 105 L CA 0.077 54.915 54.840 -0.003 0.000 0.880 105 L CB -0.471 41.586 42.059 -0.002 0.000 1.033 105 L HN 0.039 nan 8.230 nan 0.000 0.450 106 M N -0.245 119.352 119.600 -0.005 0.000 2.314 106 M HA 0.214 4.599 4.480 -0.159 0.000 0.342 106 M C -0.474 175.818 176.300 -0.014 0.000 1.171 106 M CA -0.392 54.902 55.300 -0.011 0.000 1.098 106 M CB 1.205 33.803 32.600 -0.003 0.000 1.559 106 M HN -0.102 nan 8.290 nan 0.000 0.459 107 D N 1.394 121.784 120.400 -0.017 0.000 2.283 107 D HA 0.236 4.780 4.640 -0.159 0.000 0.248 107 D C -0.484 175.807 176.300 -0.016 0.000 1.072 107 D CA -0.333 53.657 54.000 -0.017 0.000 0.929 107 D CB 1.351 42.140 40.800 -0.018 0.000 1.182 107 D HN 0.207 nan 8.370 nan 0.000 0.433 108 V N 1.336 121.240 119.914 -0.017 0.000 2.540 108 V HA 0.335 4.359 4.120 -0.159 0.000 0.297 108 V C 1.536 177.623 176.094 -0.011 0.000 1.024 108 V CA 1.351 63.642 62.300 -0.016 0.000 1.105 108 V CB 0.425 32.236 31.823 -0.019 0.000 0.938 108 V HN 0.967 nan 8.190 nan 0.000 0.482 109 G N 3.540 112.336 108.800 -0.006 0.000 2.195 109 G HA2 -0.214 3.651 3.960 -0.159 0.000 0.224 109 G HA3 -0.214 3.651 3.960 -0.159 0.000 0.224 109 G C 0.205 175.102 174.900 -0.004 0.000 0.990 109 G CA 0.206 45.304 45.100 -0.003 0.000 0.639 109 G HN 0.763 nan 8.290 nan 0.000 0.514 110 E N 1.035 121.230 120.200 -0.009 0.000 2.354 110 E HA 0.535 4.790 4.350 -0.159 0.000 0.269 110 E C -0.370 176.222 176.600 -0.014 0.000 1.036 110 E CA 0.029 56.419 56.400 -0.017 0.000 0.876 110 E CB 0.528 30.214 29.700 -0.023 0.000 1.009 110 E HN 0.103 nan 8.360 nan 0.000 0.416 111 T N 2.484 117.023 114.554 -0.026 0.000 2.794 111 T HA 0.625 4.879 4.350 -0.159 0.000 0.280 111 T C -0.836 173.829 174.700 -0.057 0.000 0.987 111 T CA -0.534 61.545 62.100 -0.034 0.000 0.993 111 T CB 1.423 70.270 68.868 -0.034 0.000 0.939 111 T HN 0.545 nan 8.240 nan 0.000 0.449 112 A N 3.166 125.952 122.820 -0.056 0.000 2.413 112 A HA 0.872 5.097 4.320 -0.159 0.000 0.307 112 A C -0.801 176.743 177.584 -0.067 0.000 1.087 112 A CA -0.902 51.088 52.037 -0.079 0.000 0.750 112 A CB 1.577 20.543 19.000 -0.057 0.000 1.296 112 A HN 0.716 nan 8.150 nan 0.000 0.423 113 M N 1.952 121.492 119.600 -0.100 0.000 2.268 113 M HA 0.613 4.998 4.480 -0.159 0.000 0.344 113 M C -1.515 174.831 176.300 0.078 0.000 1.106 113 M CA -0.582 54.708 55.300 -0.016 0.000 1.010 113 M CB 1.407 33.999 32.600 -0.013 0.000 1.649 113 M HN 0.346 nan 8.290 nan 0.000 0.443 114 V N 3.591 123.590 119.914 0.141 0.000 2.487 114 V HA 0.512 4.536 4.120 -0.159 0.000 0.298 114 V C -0.369 175.842 176.094 0.195 0.000 1.028 114 V CA -0.719 61.692 62.300 0.185 0.000 0.860 114 V CB 1.674 33.555 31.823 0.096 0.000 0.991 114 V HN 0.841 nan 8.190 nan 0.000 0.427 115 T N 4.471 119.155 114.554 0.216 0.000 2.801 115 T HA 0.725 4.979 4.350 -0.159 0.000 0.306 115 T C -0.296 174.430 174.700 0.042 0.000 1.020 115 T CA -0.072 62.077 62.100 0.081 0.000 0.948 115 T CB 0.439 69.260 68.868 -0.079 0.000 0.962 115 T HN 0.988 nan 8.240 nan 0.000 0.465 116 A N 4.498 127.353 122.820 0.058 0.000 2.343 116 A HA 0.593 4.817 4.320 -0.159 0.000 0.308 116 A C -0.297 177.344 177.584 0.095 0.000 1.092 116 A CA -0.865 51.224 52.037 0.085 0.000 0.751 116 A CB 1.126 20.177 19.000 0.086 0.000 1.203 116 A HN 0.866 nan 8.150 nan 0.000 0.452 117 D N 1.527 122.008 120.400 0.135 0.000 2.378 117 D HA 0.171 4.715 4.640 -0.159 0.000 0.238 117 D C 1.728 178.066 176.300 0.063 0.000 1.180 117 D CA 1.102 55.159 54.000 0.094 0.000 0.895 117 D CB 0.907 41.766 40.800 0.099 0.000 1.192 117 D HN 0.580 nan 8.370 nan 0.000 0.438 118 S N 2.321 118.043 115.700 0.036 0.000 2.419 118 S HA -0.296 4.078 4.470 -0.159 0.000 0.235 118 S C 1.781 176.344 174.600 -0.062 0.000 1.019 118 S CA 1.370 59.583 58.200 0.022 0.000 0.982 118 S CB -0.310 62.932 63.200 0.070 0.000 0.789 118 S HN 0.610 nan 8.310 nan 0.000 0.490 119 K N -0.103 120.200 120.400 -0.161 0.000 2.218 119 K HA -0.149 4.075 4.320 -0.159 0.000 0.205 119 K C 0.699 176.948 176.600 -0.585 0.000 1.046 119 K CA 1.570 57.617 56.287 -0.400 0.000 0.933 119 K CB -0.228 31.929 32.500 -0.572 0.000 0.728 119 K HN 0.618 nan 8.250 nan 0.000 0.454 120 Y N -1.202 119.075 120.300 -0.038 0.000 2.507 120 Y HA 0.168 4.606 4.550 -0.186 0.000 0.254 120 Y C 1.122 176.944 175.900 -0.130 0.000 1.171 120 Y CA -0.822 57.239 58.100 -0.064 0.000 1.238 120 Y CB 0.157 38.591 38.460 -0.044 0.000 1.148 120 Y HN 0.097 nan 8.280 nan 0.000 0.525 121 C N -2.054 117.190 119.300 -0.095 0.000 2.767 121 C HA 0.198 4.563 4.460 -0.159 0.000 0.072 121 C C 1.296 176.027 174.990 -0.431 0.000 2.295 121 C CA -0.129 58.701 59.018 -0.314 0.000 1.569 121 C CB -0.589 27.034 27.740 -0.194 0.000 2.527 121 C HN 0.305 nan 8.230 nan 0.000 0.390 122 Y N 1.531 121.822 120.300 -0.014 0.000 2.458 122 Y HA 0.397 4.945 4.550 -0.003 0.000 0.256 122 Y C 1.664 177.533 175.900 -0.052 0.000 1.159 122 Y CA 0.652 58.731 58.100 -0.034 0.000 1.261 122 Y CB -0.823 37.614 38.460 -0.038 0.000 1.119 122 Y HN 0.877 nan 8.280 nan 0.000 0.524 123 G N 1.687 110.513 108.800 0.042 0.000 2.574 123 G HA2 -0.329 3.535 3.960 -0.159 0.000 0.282 123 G HA3 -0.329 3.535 3.960 -0.159 0.000 0.282 123 G C -1.711 173.176 174.900 -0.020 0.000 1.257 123 G CA 0.118 45.226 45.100 0.014 0.000 0.956 123 G HN 0.220 nan 8.290 nan 0.000 0.560 124 P HA 0.066 nan 4.420 nan 0.000 0.226 124 P C 1.702 178.905 177.300 -0.162 0.000 1.153 124 P CA 1.447 64.457 63.100 -0.150 0.000 0.777 124 P CB 0.014 31.745 31.700 0.052 0.000 0.794 125 Q N -0.543 119.219 119.800 -0.065 0.000 2.123 125 Q HA 0.184 4.428 4.340 -0.159 0.000 0.199 125 Q C 1.347 177.304 176.000 -0.072 0.000 0.966 125 Q CA 1.093 56.868 55.803 -0.047 0.000 0.845 125 Q CB -0.994 27.747 28.738 0.005 0.000 0.907 125 Q HN 0.175 nan 8.270 nan 0.000 0.439 126 G N 0.841 109.610 108.800 -0.053 0.000 2.804 126 G HA2 -0.329 3.535 3.960 -0.159 0.000 0.230 126 G HA3 -0.329 3.535 3.960 -0.159 0.000 0.230 126 G C -0.672 174.114 174.900 -0.190 0.000 1.386 126 G CA -0.096 44.952 45.100 -0.088 0.000 0.875 126 G HN 0.300 nan 8.290 nan 0.000 0.557 127 R N -0.172 120.117 120.500 -0.351 0.000 2.521 127 R HA 0.524 4.768 4.340 -0.159 0.000 0.295 127 R C 0.304 176.411 176.300 -0.322 0.000 1.183 127 R CA 0.153 55.961 56.100 -0.487 0.000 0.957 127 R CB 0.872 30.559 30.300 -1.020 0.000 1.171 127 R HN 0.978 nan 8.270 nan 0.000 0.494 128 S N 3.435 118.986 115.700 -0.249 0.000 2.562 128 S HA 0.210 4.585 4.470 -0.159 0.000 0.281 128 S C -1.171 173.226 174.600 -0.339 0.000 1.333 128 S CA -1.051 57.002 58.200 -0.246 0.000 1.052 128 S CB 0.935 64.024 63.200 -0.186 0.000 0.884 128 S HN 0.637 nan 8.310 nan 0.000 0.506 129 P HA 0.181 nan 4.420 nan 0.000 0.252 129 P C -0.100 176.978 177.300 -0.369 0.000 1.218 129 P CA 0.409 63.198 63.100 -0.518 0.000 0.807 129 P CB 0.087 31.365 31.700 -0.704 0.000 1.072 130 Y N -0.249 120.002 120.300 -0.082 0.000 2.444 130 Y HA 0.361 4.814 4.550 -0.161 0.000 0.249 130 Y C 1.233 177.092 175.900 -0.068 0.000 1.134 130 Y CA -0.897 57.166 58.100 -0.063 0.000 1.261 130 Y CB 0.172 38.603 38.460 -0.049 0.000 1.143 130 Y HN -0.165 nan 8.280 nan 0.000 0.523 131 I N 3.173 123.741 120.570 -0.003 0.000 2.390 131 I HA 0.320 4.394 4.170 -0.159 0.000 0.283 131 I C -2.529 173.555 176.117 -0.056 0.000 1.016 131 I CA -2.136 59.146 61.300 -0.030 0.000 1.151 131 I CB 1.665 39.600 38.000 -0.108 0.000 1.293 131 I HN -0.209 nan 8.210 nan 0.000 0.458 132 P HA 0.270 nan 4.420 nan 0.000 0.274 132 P C -2.521 174.726 177.300 -0.089 0.000 1.246 132 P CA -1.521 61.552 63.100 -0.045 0.000 0.795 132 P CB -0.240 31.455 31.700 -0.008 0.000 1.006 133 P HA -0.083 nan 4.420 nan 0.000 0.264 133 P C -0.103 176.950 177.300 -0.412 0.000 1.179 133 P CA 1.036 63.873 63.100 -0.439 0.000 0.763 133 P CB -0.307 31.013 31.700 -0.634 0.000 0.806 134 H N -1.729 117.357 119.070 0.027 0.000 3.080 134 H HA -0.185 4.277 4.556 -0.158 0.000 0.254 134 H C 0.214 175.558 175.328 0.027 0.000 1.179 134 H CA 0.695 56.753 56.048 0.017 0.000 1.144 134 H CB -2.226 27.538 29.762 0.004 0.000 1.261 134 H HN 0.568 nan 8.280 nan 0.000 0.333 135 A N 0.862 123.737 122.820 0.092 0.000 2.404 135 A HA 0.655 4.879 4.320 -0.159 0.000 0.273 135 A C 0.989 178.628 177.584 0.091 0.000 1.144 135 A CA 0.315 52.405 52.037 0.090 0.000 0.806 135 A CB 0.306 19.355 19.000 0.082 0.000 1.080 135 A HN 0.639 nan 8.150 nan 0.000 0.509 136 A N 3.090 125.954 122.820 0.074 0.000 2.407 136 A HA 0.610 4.834 4.320 -0.159 0.000 0.248 136 A C 0.001 177.626 177.584 0.069 0.000 1.082 136 A CA -0.016 52.060 52.037 0.064 0.000 0.785 136 A CB 0.062 19.088 19.000 0.044 0.000 1.020 136 A HN 0.863 nan 8.150 nan 0.000 0.489 137 L N 0.711 121.977 121.223 0.072 0.000 2.333 137 L HA 0.540 4.784 4.340 -0.159 0.000 0.263 137 L C -0.639 176.273 176.870 0.068 0.000 1.014 137 L CA -0.730 54.156 54.840 0.078 0.000 0.820 137 L CB 2.144 44.262 42.059 0.098 0.000 1.352 137 L HN 0.724 nan 8.230 nan 0.000 0.421 138 C N 3.091 122.433 119.300 0.070 0.000 2.316 138 C HA 0.680 5.044 4.460 -0.159 0.000 0.324 138 C C -0.736 174.295 174.990 0.069 0.000 1.226 138 C CA -0.483 58.582 59.018 0.077 0.000 1.450 138 C CB -0.213 27.572 27.740 0.074 0.000 2.123 138 C HN 0.527 nan 8.230 nan 0.000 0.454 139 L N 5.499 126.763 121.223 0.069 0.000 2.294 139 L HA 0.524 4.768 4.340 -0.159 0.000 0.283 139 L C 0.123 177.010 176.870 0.028 0.000 1.015 139 L CA 0.235 55.103 54.840 0.047 0.000 0.831 139 L CB 1.023 43.109 42.059 0.044 0.000 1.217 139 L HN 0.658 nan 8.230 nan 0.000 0.420 140 E N 2.914 123.110 120.200 -0.007 0.000 2.167 140 E HA 0.566 4.820 4.350 -0.159 0.000 0.284 140 E C -1.350 175.202 176.600 -0.080 0.000 1.016 140 E CA -0.470 55.903 56.400 -0.045 0.000 0.817 140 E CB 1.090 30.746 29.700 -0.073 0.000 1.080 140 E HN 0.397 nan 8.360 nan 0.000 0.397 141 V N 4.041 123.925 119.914 -0.051 0.000 2.531 141 V HA 0.335 4.360 4.120 -0.159 0.000 0.301 141 V C -0.306 175.775 176.094 -0.022 0.000 1.034 141 V CA -0.819 61.467 62.300 -0.024 0.000 0.865 141 V CB 2.032 33.871 31.823 0.028 0.000 0.995 141 V HN 0.705 nan 8.190 nan 0.000 0.424 142 T N 5.782 120.335 114.554 -0.001 0.000 2.770 142 T HA 0.476 4.730 4.350 -0.159 0.000 0.283 142 T C -0.534 174.202 174.700 0.059 0.000 0.988 142 T CA -0.270 61.849 62.100 0.032 0.000 0.957 142 T CB 1.262 70.168 68.868 0.063 0.000 0.930 142 T HN 0.445 nan 8.240 nan 0.000 0.443 143 L N 4.600 125.844 121.223 0.035 0.000 2.295 143 L HA 0.414 4.658 4.340 -0.159 0.000 0.288 143 L C 0.844 177.724 176.870 0.017 0.000 1.079 143 L CA 0.268 55.123 54.840 0.024 0.000 0.830 143 L CB 0.184 42.246 42.059 0.005 0.000 1.200 143 L HN 0.519 nan 8.230 nan 0.000 0.438 144 K N 1.904 122.317 120.400 0.021 0.000 2.078 144 K HA 0.182 4.406 4.320 -0.159 0.000 0.203 144 K C 0.237 176.834 176.600 -0.004 0.000 1.043 144 K CA 1.218 57.514 56.287 0.016 0.000 0.960 144 K CB 0.137 32.652 32.500 0.026 0.000 0.761 144 K HN 0.777 nan 8.250 nan 0.000 0.448 145 T N -2.168 112.375 114.554 -0.017 0.000 2.883 145 T HA 0.762 5.017 4.350 -0.159 0.000 0.301 145 T C -1.539 173.129 174.700 -0.054 0.000 1.158 145 T CA -1.144 60.939 62.100 -0.029 0.000 1.007 145 T CB 2.219 71.072 68.868 -0.024 0.000 1.186 145 T HN 0.045 nan 8.240 nan 0.000 0.499 146 A N 1.404 124.192 122.820 -0.053 0.000 2.402 146 A HA 0.743 4.968 4.320 -0.159 0.000 0.291 146 A C -1.058 176.493 177.584 -0.054 0.000 1.051 146 A CA -0.698 51.296 52.037 -0.071 0.000 0.716 146 A CB 1.411 20.371 19.000 -0.068 0.000 1.223 146 A HN 0.985 nan 8.150 nan 0.000 0.425 147 V N 2.203 122.082 119.914 -0.057 0.000 2.789 147 V HA 0.340 4.364 4.120 -0.159 0.000 0.311 147 V C -0.667 175.403 176.094 -0.040 0.000 1.073 147 V CA -0.944 61.331 62.300 -0.041 0.000 0.921 147 V CB 2.074 33.876 31.823 -0.035 0.000 1.009 147 V HN 0.913 nan 8.190 nan 0.000 0.426 148 D N 2.794 123.177 120.400 -0.029 0.000 2.506 148 D HA 0.241 4.786 4.640 -0.159 0.000 0.234 148 D C 0.674 176.961 176.300 -0.023 0.000 1.143 148 D CA 0.832 54.817 54.000 -0.025 0.000 0.871 148 D CB 0.985 41.775 40.800 -0.018 0.000 1.190 148 D HN 0.783 nan 8.370 nan 0.000 0.459 149 G N 1.920 110.707 108.800 -0.021 0.000 2.667 149 G HA2 0.342 4.206 3.960 -0.159 0.000 0.250 149 G HA3 0.342 4.206 3.960 -0.159 0.000 0.250 149 G C -1.619 173.275 174.900 -0.009 0.000 1.212 149 G CA -0.739 44.352 45.100 -0.015 0.000 0.874 149 G HN 0.365 nan 8.290 nan 0.000 0.561 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 150 P CB 0.000 31.701 31.700 0.001 0.000 0.726