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 2z5d_1_B DATA FIRST_RESID 25 DATA SEQUENCE PGKRRMDTDV IKLIESKHEV TILGGLNEFV VKFYGPQGTP YEGGVWKVRV DATA SEQUENCE DLPDKYPFKS PSIGFMNKIF HPNIDEASGT VCLDVINQTW TALYDLTNIF DATA SEQUENCE ESFLPQLLAY PNPIDPLNGD AAAMYLHRPE EYKQKIKEYI QKYATEEALK DATA SEQUENCE E 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.344 177.300 0.073 0.000 1.155 25 P CA 0.000 63.143 63.100 0.071 0.000 0.800 25 P CB 0.000 31.753 31.700 0.088 0.000 0.726 26 G N 0.939 109.805 108.800 0.111 0.000 2.408 26 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 26 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 26 G C 1.570 176.567 174.900 0.162 0.000 1.150 26 G CA 1.542 46.713 45.100 0.119 0.000 0.776 26 G HN 0.486 nan 8.290 nan 0.000 0.542 27 K N 0.283 120.762 120.400 0.133 0.000 2.103 27 K HA 0.015 4.335 4.320 0.000 0.000 0.204 27 K C 2.686 179.343 176.600 0.095 0.000 1.052 27 K CA 0.401 56.756 56.287 0.114 0.000 0.945 27 K CB -0.118 32.431 32.500 0.082 0.000 0.722 27 K HN 0.172 nan 8.250 nan 0.000 0.443 28 R N 0.112 120.660 120.500 0.081 0.000 2.081 28 R HA -0.057 4.283 4.340 0.000 0.000 0.235 28 R C 2.381 178.730 176.300 0.081 0.000 1.131 28 R CA 1.033 57.172 56.100 0.065 0.000 0.960 28 R CB -0.181 30.149 30.300 0.049 0.000 0.856 28 R HN 0.078 nan 8.270 nan 0.000 0.436 29 R N 0.698 121.260 120.500 0.104 0.000 2.096 29 R HA -0.119 4.221 4.340 0.000 0.000 0.235 29 R C 2.154 178.612 176.300 0.262 0.000 1.127 29 R CA 1.307 57.496 56.100 0.150 0.000 0.968 29 R CB -0.517 29.843 30.300 0.100 0.000 0.861 29 R HN 0.341 nan 8.270 nan 0.000 0.440 30 M N 0.929 120.690 119.600 0.269 0.000 2.059 30 M HA -0.193 4.287 4.480 0.000 0.000 0.259 30 M C 1.032 177.354 176.300 0.037 0.000 1.072 30 M CA 2.032 57.403 55.300 0.118 0.000 1.117 30 M CB -0.229 32.388 32.600 0.028 0.000 1.320 30 M HN -0.094 nan 8.290 nan 0.000 0.408 31 D N 0.403 120.829 120.400 0.042 0.000 2.116 31 D HA -0.177 4.463 4.640 0.000 0.000 0.193 31 D C 2.084 178.392 176.300 0.013 0.000 0.998 31 D CA 2.424 56.434 54.000 0.016 0.000 0.836 31 D CB -0.724 40.089 40.800 0.022 0.000 0.951 31 D HN 0.621 nan 8.370 nan 0.000 0.449 32 T N -1.715 112.862 114.554 0.039 0.000 2.942 32 T HA -0.084 4.266 4.350 0.000 0.000 0.265 32 T C 1.450 176.174 174.700 0.040 0.000 1.062 32 T CA 0.889 63.008 62.100 0.032 0.000 1.139 32 T CB -0.144 68.745 68.868 0.035 0.000 0.883 32 T HN -0.157 nan 8.240 nan 0.000 0.468 33 D N 1.373 121.825 120.400 0.085 0.000 2.117 33 D HA -0.039 4.601 4.640 0.000 0.000 0.197 33 D C 2.288 178.600 176.300 0.021 0.000 0.987 33 D CA 0.826 54.892 54.000 0.110 0.000 0.829 33 D CB -0.513 40.447 40.800 0.266 0.000 0.961 33 D HN 0.330 nan 8.370 nan 0.000 0.460 34 V N 0.802 120.687 119.914 -0.048 0.000 2.358 34 V HA -0.177 3.943 4.120 0.000 0.000 0.246 34 V C 2.454 178.452 176.094 -0.159 0.000 1.047 34 V CA 1.028 63.214 62.300 -0.190 0.000 1.035 34 V CB -0.351 31.345 31.823 -0.212 0.000 0.658 34 V HN 0.171 nan 8.190 nan 0.000 0.452 35 I N -0.359 120.161 120.570 -0.083 0.000 2.286 35 I HA -0.252 3.918 4.170 0.000 0.000 0.248 35 I C 2.540 178.630 176.117 -0.044 0.000 1.115 35 I CA 1.593 62.856 61.300 -0.061 0.000 1.392 35 I CB -0.365 37.616 38.000 -0.032 0.000 1.065 35 I HN 0.250 nan 8.210 nan 0.000 0.418 36 K N 0.253 120.640 120.400 -0.020 0.000 2.032 36 K HA -0.223 4.097 4.320 0.000 0.000 0.209 36 K C 2.090 178.694 176.600 0.007 0.000 1.048 36 K CA 1.399 57.687 56.287 0.003 0.000 0.927 36 K CB -0.341 32.174 32.500 0.025 0.000 0.712 36 K HN 0.122 nan 8.250 nan 0.000 0.441 37 L N 1.631 122.843 121.223 -0.019 0.000 2.012 37 L HA -0.168 4.172 4.340 0.000 0.000 0.210 37 L C 1.934 178.773 176.870 -0.052 0.000 1.073 37 L CA 1.537 56.363 54.840 -0.023 0.000 0.748 37 L CB -0.287 41.702 42.059 -0.117 0.000 0.891 37 L HN 0.162 nan 8.230 nan 0.000 0.431 38 I N -0.430 120.073 120.570 -0.112 0.000 2.118 38 I HA -0.353 3.817 4.170 0.000 0.000 0.241 38 I C 2.353 178.448 176.117 -0.038 0.000 1.070 38 I CA 1.801 63.047 61.300 -0.090 0.000 1.327 38 I CB -0.460 37.480 38.000 -0.100 0.000 1.034 38 I HN 0.348 nan 8.210 nan 0.000 0.405 39 E N 0.612 120.798 120.200 -0.024 0.000 2.209 39 E HA -0.137 4.213 4.350 0.000 0.000 0.196 39 E C 1.261 177.864 176.600 0.006 0.000 0.993 39 E CA 0.972 57.367 56.400 -0.008 0.000 0.819 39 E CB -0.108 29.589 29.700 -0.004 0.000 0.745 39 E HN 0.580 nan 8.360 nan 0.000 0.477 40 S N 0.984 116.702 115.700 0.031 0.000 2.617 40 S HA -0.005 4.465 4.470 0.000 0.000 0.259 40 S C 1.165 175.761 174.600 -0.006 0.000 1.301 40 S CA -0.357 57.874 58.200 0.051 0.000 0.984 40 S CB 1.007 64.317 63.200 0.183 0.000 0.954 40 S HN 0.235 nan 8.310 nan 0.000 0.572 41 K N -0.281 120.063 120.400 -0.093 0.000 2.360 41 K HA -0.122 4.198 4.320 0.000 0.000 0.201 41 K C 0.085 176.568 176.600 -0.195 0.000 1.046 41 K CA 0.905 57.092 56.287 -0.168 0.000 0.945 41 K CB -0.645 31.721 32.500 -0.224 0.000 0.750 41 K HN 0.671 nan 8.250 nan 0.000 0.464 42 H N 2.414 121.495 119.070 0.019 0.000 2.803 42 H HA 0.110 4.666 4.556 0.000 0.000 0.330 42 H C -0.579 174.716 175.328 -0.056 0.000 1.057 42 H CA 0.064 56.100 56.048 -0.020 0.000 1.458 42 H CB 0.630 30.335 29.762 -0.096 0.000 1.470 42 H HN 0.257 nan 8.280 nan 0.000 0.560 43 E N 2.664 122.896 120.200 0.053 0.000 2.105 43 E HA 0.245 4.596 4.350 0.000 0.000 0.285 43 E C -0.529 176.057 176.600 -0.023 0.000 1.055 43 E CA -0.392 56.017 56.400 0.015 0.000 0.843 43 E CB 0.965 30.688 29.700 0.038 0.000 1.067 43 E HN 0.216 nan 8.360 nan 0.000 0.398 44 V N 3.577 123.469 119.914 -0.036 0.000 2.459 44 V HA 0.269 4.389 4.120 0.000 0.000 0.295 44 V C 0.051 176.139 176.094 -0.011 0.000 1.029 44 V CA -0.691 61.580 62.300 -0.049 0.000 0.874 44 V CB 1.937 33.673 31.823 -0.146 0.000 0.985 44 V HN 0.640 nan 8.190 nan 0.000 0.438 45 T N 6.093 120.669 114.554 0.036 0.000 2.770 45 T HA 0.518 4.868 4.350 0.000 0.000 0.283 45 T C -0.106 174.651 174.700 0.095 0.000 0.988 45 T CA -0.318 61.809 62.100 0.045 0.000 0.957 45 T CB 0.727 69.619 68.868 0.041 0.000 0.930 45 T HN 0.287 nan 8.240 nan 0.000 0.443 46 I N 4.505 125.115 120.570 0.068 0.000 2.529 46 I HA 0.222 4.392 4.170 0.000 0.000 0.284 46 I C 0.922 177.084 176.117 0.075 0.000 1.082 46 I CA -0.089 61.270 61.300 0.099 0.000 1.406 46 I CB 0.492 38.520 38.000 0.046 0.000 1.405 46 I HN 0.583 nan 8.210 nan 0.000 0.548 47 L N 4.506 125.778 121.223 0.082 0.000 2.568 47 L HA 0.338 4.678 4.340 0.000 0.000 0.187 47 L C 2.129 179.016 176.870 0.029 0.000 1.489 47 L CA 0.307 55.170 54.840 0.039 0.000 3.061 47 L CB -0.883 41.187 42.059 0.017 0.000 2.895 47 L HN 0.684 nan 8.230 nan 0.000 0.999 48 G N -1.014 107.796 108.800 0.017 0.000 2.509 48 G HA2 0.303 4.263 3.960 0.000 0.000 0.218 48 G HA3 0.303 4.263 3.960 0.000 0.000 0.218 48 G C 0.469 175.380 174.900 0.017 0.000 1.124 48 G CA 0.798 45.906 45.100 0.012 0.000 0.776 48 G HN 0.675 nan 8.290 nan 0.000 0.547 49 G N -1.813 107.006 108.800 0.031 0.000 2.322 49 G HA2 0.263 4.223 3.960 0.000 0.000 0.295 49 G HA3 0.263 4.223 3.960 0.000 0.000 0.295 49 G C 0.410 175.347 174.900 0.063 0.000 1.369 49 G CA -0.618 44.502 45.100 0.033 0.000 0.821 49 G HN 0.000 nan 8.290 nan 0.000 0.536 50 L N 0.506 121.758 121.223 0.048 0.000 2.261 50 L HA -0.096 4.244 4.340 0.000 0.000 0.216 50 L C 2.527 179.481 176.870 0.140 0.000 1.114 50 L CA 1.710 56.588 54.840 0.063 0.000 0.777 50 L CB -0.338 41.724 42.059 0.005 0.000 0.910 50 L HN 0.709 nan 8.230 nan 0.000 0.440 51 N N 0.951 119.695 118.700 0.073 0.000 2.521 51 N HA -0.123 4.617 4.740 0.000 0.000 0.188 51 N C -0.105 175.391 175.510 -0.024 0.000 1.146 51 N CA 0.278 53.342 53.050 0.024 0.000 0.893 51 N CB -0.187 38.283 38.487 -0.029 0.000 0.975 51 N HN 0.576 nan 8.380 nan 0.000 0.451 52 E N -0.421 119.806 120.200 0.044 0.000 2.307 52 E HA 0.494 4.844 4.350 0.000 0.000 0.280 52 E C -1.270 175.347 176.600 0.029 0.000 0.900 52 E CA -1.083 55.248 56.400 -0.116 0.000 0.790 52 E CB 1.118 30.758 29.700 -0.101 0.000 1.261 52 E HN 0.133 nan 8.360 nan 0.000 0.405 53 F N -0.672 119.252 119.950 -0.043 0.000 2.741 53 F HA 0.768 5.295 4.527 0.000 0.000 0.313 53 F C -1.818 173.962 175.800 -0.034 0.000 1.153 53 F CA -1.260 56.718 58.000 -0.037 0.000 0.931 53 F CB 0.960 39.937 39.000 -0.039 0.000 1.335 53 F HN 0.209 nan 8.300 nan 0.000 0.460 54 V N 1.818 121.849 119.914 0.196 0.000 2.656 54 V HA 0.752 4.872 4.120 0.000 0.000 0.307 54 V C -0.943 175.216 176.094 0.108 0.000 1.051 54 V CA -0.830 61.517 62.300 0.079 0.000 0.893 54 V CB 1.871 33.710 31.823 0.028 0.000 0.999 54 V HN 0.772 nan 8.190 nan 0.000 0.426 55 V N 3.526 123.446 119.914 0.010 0.000 2.604 55 V HA 0.466 4.586 4.120 0.000 0.000 0.305 55 V C -0.098 175.926 176.094 -0.117 0.000 1.043 55 V CA -1.107 61.093 62.300 -0.167 0.000 0.888 55 V CB 1.893 33.285 31.823 -0.717 0.000 0.995 55 V HN 0.862 nan 8.190 nan 0.000 0.429 56 K N 3.459 123.806 120.400 -0.088 0.000 2.322 56 K HA 0.438 4.758 4.320 0.000 0.000 0.283 56 K C -1.397 175.137 176.600 -0.110 0.000 1.042 56 K CA -0.202 56.025 56.287 -0.101 0.000 0.958 56 K CB 0.534 32.960 32.500 -0.123 0.000 0.984 56 K HN 0.555 nan 8.250 nan 0.000 0.473 57 F N 5.348 125.131 119.950 -0.278 0.000 2.539 57 F HA 0.348 4.875 4.527 0.000 0.000 0.318 57 F C -1.762 173.979 175.800 -0.099 0.000 1.135 57 F CA -0.776 57.193 58.000 -0.052 0.000 0.915 57 F CB 0.899 40.017 39.000 0.197 0.000 1.176 57 F HN 0.450 nan 8.300 nan 0.000 0.440 58 Y N 3.879 123.944 120.300 -0.391 0.000 2.342 58 Y HA 0.544 5.094 4.550 0.000 0.000 0.334 58 Y C 0.938 176.558 175.900 -0.466 0.000 1.067 58 Y CA -0.936 57.009 58.100 -0.259 0.000 1.128 58 Y CB 1.407 39.799 38.460 -0.113 0.000 1.200 58 Y HN 0.843 nan 8.280 nan 0.000 0.464 59 G N 4.270 113.184 108.800 0.189 0.000 2.353 59 G HA2 0.241 4.201 3.960 0.000 0.000 0.239 59 G HA3 0.241 4.201 3.960 0.000 0.000 0.239 59 G C -2.590 172.406 174.900 0.160 0.000 1.295 59 G CA -1.017 44.271 45.100 0.314 0.000 0.884 59 G HN 0.354 nan 8.290 nan 0.000 0.537 60 P HA 0.052 nan 4.420 nan 0.000 0.268 60 P C 0.002 177.388 177.300 0.143 0.000 1.204 60 P CA -0.074 63.109 63.100 0.140 0.000 0.768 60 P CB 0.784 32.582 31.700 0.163 0.000 0.842 61 Q N 1.021 120.885 119.800 0.107 0.000 2.349 61 Q HA 0.238 4.578 4.340 0.000 0.000 0.287 61 Q C 1.349 177.402 176.000 0.088 0.000 1.044 61 Q CA 1.254 57.110 55.803 0.088 0.000 0.918 61 Q CB -0.191 28.586 28.738 0.065 0.000 1.242 61 Q HN 0.866 nan 8.270 nan 0.000 0.405 62 G N 1.532 110.377 108.800 0.076 0.000 2.148 62 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 62 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 62 G C 0.174 175.114 174.900 0.066 0.000 0.981 62 G CA 0.467 45.606 45.100 0.066 0.000 0.670 62 G HN 0.754 nan 8.290 nan 0.000 0.528 63 T N -3.549 111.059 114.554 0.091 0.000 2.940 63 T HA 0.726 5.076 4.350 0.000 0.000 0.288 63 T C -1.402 173.336 174.700 0.064 0.000 1.045 63 T CA -1.120 61.042 62.100 0.102 0.000 1.018 63 T CB 2.670 71.659 68.868 0.202 0.000 1.151 63 T HN -0.138 nan 8.240 nan 0.000 0.529 64 P HA 0.019 nan 4.420 nan 0.000 0.228 64 P C 0.290 177.409 177.300 -0.301 0.000 1.151 64 P CA 0.844 63.811 63.100 -0.222 0.000 0.770 64 P CB -0.268 31.180 31.700 -0.421 0.000 0.786 65 Y N -0.697 119.678 120.300 0.126 0.000 2.490 65 Y HA 0.121 4.671 4.550 0.000 0.000 0.281 65 Y C 1.128 177.199 175.900 0.285 0.000 1.174 65 Y CA -0.427 57.837 58.100 0.272 0.000 1.295 65 Y CB -0.684 37.920 38.460 0.240 0.000 1.062 65 Y HN 0.002 nan 8.280 nan 0.000 0.522 66 E N 0.539 120.892 120.200 0.254 0.000 2.465 66 E HA 0.170 4.520 4.350 0.000 0.000 0.260 66 E C 1.225 177.921 176.600 0.160 0.000 0.980 66 E CA 1.106 57.619 56.400 0.189 0.000 0.927 66 E CB 0.068 29.834 29.700 0.111 0.000 0.934 66 E HN 0.596 nan 8.360 nan 0.000 0.459 67 G N 2.739 111.626 108.800 0.146 0.000 2.217 67 G HA2 -0.252 3.709 3.960 0.000 0.000 0.246 67 G HA3 -0.252 3.709 3.960 0.000 0.000 0.246 67 G C 0.471 175.397 174.900 0.043 0.000 0.990 67 G CA -0.075 45.077 45.100 0.086 0.000 0.627 67 G HN 0.884 nan 8.290 nan 0.000 0.522 68 G N -0.656 108.178 108.800 0.056 0.000 2.503 68 G HA2 0.625 4.585 3.960 0.000 0.000 0.257 68 G HA3 0.625 4.585 3.960 0.000 0.000 0.257 68 G C -0.284 174.332 174.900 -0.473 0.000 1.214 68 G CA 0.359 45.225 45.100 -0.391 0.000 0.839 68 G HN 1.106 nan 8.290 nan 0.000 0.559 69 V N 1.530 121.004 119.914 -0.733 0.000 2.588 69 V HA 0.578 4.698 4.120 0.000 0.000 0.304 69 V C -0.751 175.016 176.094 -0.545 0.000 1.042 69 V CA -0.899 61.147 62.300 -0.424 0.000 0.877 69 V CB 1.739 33.433 31.823 -0.215 0.000 0.996 69 V HN 0.750 nan 8.190 nan 0.000 0.425 70 W N 1.868 123.232 121.300 0.106 0.000 2.950 70 W HA 0.561 5.221 4.660 -0.000 0.000 0.340 70 W C -0.519 176.034 176.519 0.057 0.000 1.139 70 W CA -1.081 56.383 57.345 0.198 0.000 1.188 70 W CB 2.639 32.385 29.460 0.477 0.000 1.426 70 W HN 0.398 nan 8.180 nan 0.000 0.531 71 K N 1.820 122.366 120.400 0.244 0.000 2.263 71 K HA 0.449 4.769 4.320 0.000 0.000 0.272 71 K C -0.613 175.993 176.600 0.010 0.000 1.033 71 K CA -0.507 55.836 56.287 0.094 0.000 0.884 71 K CB 1.732 34.272 32.500 0.067 0.000 1.107 71 K HN 0.044 nan 8.250 nan 0.000 0.460 72 V N 4.061 123.926 119.914 -0.082 0.000 2.347 72 V HA 0.296 4.416 4.120 0.000 0.000 0.280 72 V C 0.065 176.086 176.094 -0.122 0.000 1.021 72 V CA -0.840 61.300 62.300 -0.266 0.000 0.847 72 V CB 1.140 32.733 31.823 -0.384 0.000 0.990 72 V HN 0.660 nan 8.190 nan 0.000 0.444 73 R N 3.988 124.392 120.500 -0.159 0.000 2.308 73 R HA 0.643 4.983 4.340 0.000 0.000 0.305 73 R C -1.292 174.847 176.300 -0.268 0.000 1.053 73 R CA -0.252 55.741 56.100 -0.180 0.000 0.957 73 R CB 1.304 31.521 30.300 -0.139 0.000 1.022 73 R HN 0.528 nan 8.270 nan 0.000 0.461 74 V N 4.424 124.051 119.914 -0.479 0.000 2.540 74 V HA 0.330 4.450 4.120 0.000 0.000 0.302 74 V C -0.605 175.093 176.094 -0.660 0.000 1.035 74 V CA -0.730 61.214 62.300 -0.593 0.000 0.873 74 V CB 1.971 33.366 31.823 -0.713 0.000 0.992 74 V HN 0.855 nan 8.190 nan 0.000 0.428 75 D N 4.418 124.567 120.400 -0.417 0.000 2.498 75 D HA 0.541 5.181 4.640 0.000 0.000 0.247 75 D C -0.935 175.205 176.300 -0.267 0.000 1.070 75 D CA -0.318 53.492 54.000 -0.317 0.000 0.842 75 D CB 2.861 43.534 40.800 -0.211 0.000 1.361 75 D HN 0.305 nan 8.370 nan 0.000 0.484 76 L N 3.414 124.504 121.223 -0.221 0.000 2.296 76 L HA 0.408 4.748 4.340 0.000 0.000 0.286 76 L C -2.138 174.673 176.870 -0.098 0.000 1.023 76 L CA -1.709 53.013 54.840 -0.197 0.000 0.812 76 L CB 1.561 43.428 42.059 -0.319 0.000 1.223 76 L HN 0.089 nan 8.230 nan 0.000 0.421 77 P HA 0.167 nan 4.420 nan 0.000 0.276 77 P C -0.359 176.978 177.300 0.062 0.000 1.244 77 P CA -0.441 62.658 63.100 -0.001 0.000 0.801 77 P CB 1.443 33.138 31.700 -0.008 0.000 1.006 78 D N 0.493 120.924 120.400 0.052 0.000 2.182 78 D HA -0.128 4.512 4.640 0.000 0.000 0.201 78 D C 1.098 177.475 176.300 0.129 0.000 0.986 78 D CA 1.547 55.591 54.000 0.074 0.000 0.847 78 D CB -0.105 40.725 40.800 0.049 0.000 0.942 78 D HN 0.444 nan 8.370 nan 0.000 0.467 79 K N -0.177 120.306 120.400 0.140 0.000 2.551 79 K HA 0.003 4.323 4.320 0.000 0.000 0.204 79 K C 0.021 176.787 176.600 0.276 0.000 1.033 79 K CA -0.416 55.995 56.287 0.206 0.000 1.187 79 K CB -0.028 32.568 32.500 0.161 0.000 0.900 79 K HN 0.219 nan 8.250 nan 0.000 0.499 80 Y N 2.736 123.098 120.300 0.103 0.000 2.702 80 Y HA -0.031 4.519 4.550 0.000 0.000 0.336 80 Y C -1.641 174.310 175.900 0.085 0.000 1.235 80 Y CA -1.386 56.767 58.100 0.088 0.000 1.492 80 Y CB 0.780 39.265 38.460 0.042 0.000 1.308 80 Y HN 0.048 nan 8.280 nan 0.000 0.589 81 P HA 0.025 nan 4.420 nan 0.000 0.261 81 P C 0.502 177.740 177.300 -0.103 0.000 1.352 81 P CA 0.494 63.202 63.100 -0.653 0.000 0.891 81 P CB -0.177 31.087 31.700 -0.728 0.000 1.383 82 F N 0.546 120.521 119.950 0.042 0.000 2.259 82 F HA 0.036 4.563 4.527 0.000 0.000 0.298 82 F C 1.312 177.174 175.800 0.102 0.000 1.088 82 F CA 1.082 59.127 58.000 0.075 0.000 1.358 82 F CB -0.400 38.621 39.000 0.034 0.000 1.040 82 F HN -0.177 nan 8.300 nan 0.000 0.505 83 K N 0.440 120.972 120.400 0.220 0.000 2.159 83 K HA 0.288 4.608 4.320 0.000 0.000 0.266 83 K C 0.168 176.630 176.600 -0.231 0.000 0.975 83 K CA -0.423 55.890 56.287 0.043 0.000 0.865 83 K CB 1.147 33.670 32.500 0.038 0.000 1.087 83 K HN 0.011 nan 8.250 nan 0.000 0.446 84 S N 2.910 118.296 115.700 -0.524 0.000 2.584 84 S HA 0.388 4.858 4.470 0.000 0.000 0.270 84 S C -2.238 171.903 174.600 -0.764 0.000 1.346 84 S CA -1.083 56.361 58.200 -1.261 0.000 1.018 84 S CB 0.386 63.034 63.200 -0.920 0.000 0.899 84 S HN 0.302 nan 8.310 nan 0.000 0.542 85 P HA 0.246 nan 4.420 nan 0.000 0.272 85 P C -0.460 176.606 177.300 -0.390 0.000 1.240 85 P CA -0.515 62.301 63.100 -0.473 0.000 0.791 85 P CB 0.430 31.866 31.700 -0.440 0.000 0.978 86 S N 0.190 115.719 115.700 -0.285 0.000 2.593 86 S HA 0.766 5.236 4.470 0.000 0.000 0.297 86 S C -0.454 174.010 174.600 -0.227 0.000 1.112 86 S CA -0.708 57.355 58.200 -0.229 0.000 1.043 86 S CB 0.393 63.490 63.200 -0.172 0.000 1.054 86 S HN 0.268 nan 8.310 nan 0.000 0.516 87 I N 1.137 121.599 120.570 -0.180 0.000 2.534 87 I HA 0.630 4.800 4.170 0.000 0.000 0.288 87 I C 0.087 176.139 176.117 -0.107 0.000 1.077 87 I CA -0.672 60.522 61.300 -0.176 0.000 1.051 87 I CB 2.358 40.257 38.000 -0.170 0.000 1.234 87 I HN 0.922 nan 8.210 nan 0.000 0.425 88 G N 4.717 113.442 108.800 -0.124 0.000 2.638 88 G HA2 0.678 4.638 3.960 0.000 0.000 0.302 88 G HA3 0.678 4.638 3.960 0.000 0.000 0.302 88 G C -1.451 173.414 174.900 -0.059 0.000 1.365 88 G CA -0.454 44.628 45.100 -0.030 0.000 0.987 88 G HN 0.324 nan 8.290 nan 0.000 0.495 89 F N 2.470 122.376 119.950 -0.073 0.000 2.421 89 F HA 0.256 4.783 4.527 0.000 0.000 0.358 89 F C 1.685 177.515 175.800 0.051 0.000 1.115 89 F CA -0.796 57.196 58.000 -0.014 0.000 1.160 89 F CB 1.819 40.770 39.000 -0.082 0.000 1.123 89 F HN 0.198 nan 8.300 nan 0.000 0.508 90 M N 1.868 121.569 119.600 0.169 0.000 2.388 90 M HA -0.012 4.468 4.480 0.000 0.000 0.265 90 M C 0.338 176.744 176.300 0.177 0.000 1.088 90 M CA 0.739 56.117 55.300 0.130 0.000 1.134 90 M CB -0.798 31.842 32.600 0.067 0.000 1.384 90 M HN 0.498 nan 8.290 nan 0.000 0.447 91 N N 0.705 119.581 118.700 0.293 0.000 2.384 91 N HA 0.200 4.940 4.740 0.000 0.000 0.301 91 N C -0.659 175.094 175.510 0.404 0.000 1.133 91 N CA -0.474 52.752 53.050 0.294 0.000 0.853 91 N CB 1.750 40.395 38.487 0.262 0.000 1.241 91 N HN -0.054 nan 8.380 nan 0.000 0.502 92 K N 0.595 121.111 120.400 0.193 0.000 2.355 92 K HA 0.292 4.612 4.320 0.000 0.000 0.270 92 K C -0.591 176.275 176.600 0.443 0.000 1.003 92 K CA -0.159 56.173 56.287 0.075 0.000 0.957 92 K CB 0.488 32.619 32.500 -0.614 0.000 0.939 92 K HN 0.671 nan 8.250 nan 0.000 0.482 93 I N 3.259 124.021 120.570 0.319 0.000 2.802 93 I HA 0.313 4.483 4.170 0.000 0.000 0.298 93 I C -1.699 174.559 176.117 0.235 0.000 1.176 93 I CA -1.053 60.414 61.300 0.279 0.000 1.025 93 I CB 1.353 39.075 38.000 -0.463 0.000 1.243 93 I HN 0.599 nan 8.210 nan 0.000 0.424 94 F N 7.346 127.321 119.950 0.042 0.000 2.332 94 F HA 0.543 5.070 4.527 0.000 0.000 0.368 94 F C -0.818 174.990 175.800 0.014 0.000 1.110 94 F CA 0.027 57.937 58.000 -0.149 0.000 1.087 94 F CB 0.212 38.857 39.000 -0.592 0.000 1.235 94 F HN 0.412 nan 8.300 nan 0.000 0.470 95 H N 6.808 125.641 119.070 -0.395 0.000 3.085 95 H HA 0.260 4.816 4.556 0.000 0.000 0.356 95 H C -2.566 172.556 175.328 -0.344 0.000 1.178 95 H CA -1.576 54.301 56.048 -0.285 0.000 1.214 95 H CB 2.772 32.317 29.762 -0.361 0.000 1.881 95 H HN 0.227 nan 8.280 nan 0.000 0.538 96 P HA -0.096 nan 4.420 nan 0.000 0.217 96 P C 0.543 177.780 177.300 -0.105 0.000 1.148 96 P CA 1.268 64.184 63.100 -0.306 0.000 0.828 96 P CB 0.395 31.852 31.700 -0.406 0.000 0.783 97 N N -1.030 117.737 118.700 0.112 0.000 2.214 97 N HA 0.159 4.899 4.740 0.000 0.000 0.214 97 N C 0.089 175.585 175.510 -0.024 0.000 1.132 97 N CA 0.236 53.315 53.050 0.048 0.000 0.856 97 N CB 0.818 39.343 38.487 0.062 0.000 1.020 97 N HN 0.250 nan 8.380 nan 0.000 0.509 98 I N 0.633 121.173 120.570 -0.051 0.000 2.418 98 I HA 0.125 4.295 4.170 0.000 0.000 0.287 98 I C -0.380 175.684 176.117 -0.090 0.000 1.008 98 I CA -0.973 60.249 61.300 -0.131 0.000 1.104 98 I CB 2.090 39.904 38.000 -0.310 0.000 1.264 98 I HN -0.203 nan 8.210 nan 0.000 0.438 99 D N 5.035 125.403 120.400 -0.054 0.000 2.434 99 D HA -0.055 4.585 4.640 0.000 0.000 0.252 99 D C 1.190 177.484 176.300 -0.011 0.000 1.185 99 D CA 0.476 54.459 54.000 -0.028 0.000 0.886 99 D CB 1.018 41.809 40.800 -0.015 0.000 1.148 99 D HN 0.604 nan 8.370 nan 0.000 0.483 100 E N 3.105 123.311 120.200 0.010 0.000 2.077 100 E HA -0.245 4.106 4.350 0.000 0.000 0.193 100 E C 1.704 178.334 176.600 0.050 0.000 0.989 100 E CA 1.096 57.532 56.400 0.059 0.000 0.800 100 E CB 0.018 29.800 29.700 0.137 0.000 0.746 100 E HN 0.651 nan 8.360 nan 0.000 0.452 101 A N 0.554 123.397 122.820 0.038 0.000 1.898 101 A HA -0.149 4.171 4.320 0.000 0.000 0.216 101 A C 2.261 179.857 177.584 0.020 0.000 1.181 101 A CA 1.987 54.039 52.037 0.026 0.000 0.620 101 A CB -0.399 18.616 19.000 0.026 0.000 0.819 101 A HN 0.403 nan 8.150 nan 0.000 0.442 102 S N -2.856 112.856 115.700 0.019 0.000 2.503 102 S HA 0.398 4.868 4.470 0.000 0.000 0.215 102 S C 1.488 176.109 174.600 0.034 0.000 1.003 102 S CA 1.150 59.361 58.200 0.018 0.000 0.910 102 S CB 0.080 63.284 63.200 0.007 0.000 0.790 102 S HN 1.911 nan 8.310 nan 0.000 0.514 103 G N 0.967 109.793 108.800 0.043 0.000 2.179 103 G HA2 -0.245 3.716 3.960 0.000 0.000 0.260 103 G HA3 -0.245 3.716 3.960 0.000 0.000 0.260 103 G C 0.164 175.111 174.900 0.079 0.000 0.977 103 G CA 0.341 45.492 45.100 0.086 0.000 0.641 103 G HN 0.624 nan 8.290 nan 0.000 0.533 104 T N 1.408 115.976 114.554 0.025 0.000 2.853 104 T HA 0.411 4.761 4.350 0.000 0.000 0.298 104 T C 0.834 175.530 174.700 -0.007 0.000 0.978 104 T CA 0.043 62.146 62.100 0.004 0.000 1.152 104 T CB 1.784 70.642 68.868 -0.017 0.000 0.914 104 T HN 0.441 nan 8.240 nan 0.000 0.539 105 V N 3.802 123.718 119.914 0.002 0.000 2.508 105 V HA 0.056 4.176 4.120 0.000 0.000 0.281 105 V C 1.242 177.324 176.094 -0.020 0.000 1.041 105 V CA -0.982 61.309 62.300 -0.015 0.000 1.016 105 V CB 0.673 32.516 31.823 0.032 0.000 0.984 105 V HN 1.131 nan 8.190 nan 0.000 0.478 106 C N 6.572 125.860 119.300 -0.020 0.000 2.271 106 C HA -0.031 4.429 4.460 0.000 0.000 0.397 106 C C 1.812 176.792 174.990 -0.017 0.000 1.533 106 C CA -0.007 59.002 59.018 -0.015 0.000 1.433 106 C CB -1.392 26.344 27.740 -0.006 0.000 2.511 106 C HN 0.908 nan 8.230 nan 0.000 0.610 107 L N 5.131 126.329 121.223 -0.043 0.000 2.141 107 L HA 0.011 4.351 4.340 0.000 0.000 0.209 107 L C 2.087 178.920 176.870 -0.061 0.000 1.094 107 L CA 1.949 56.745 54.840 -0.072 0.000 0.763 107 L CB -0.625 41.386 42.059 -0.080 0.000 0.908 107 L HN 0.729 nan 8.230 nan 0.000 0.437 108 D N -0.888 119.492 120.400 -0.035 0.000 2.123 108 D HA -0.171 4.469 4.640 0.000 0.000 0.196 108 D C 2.318 178.614 176.300 -0.007 0.000 0.992 108 D CA 1.657 55.645 54.000 -0.022 0.000 0.833 108 D CB -0.260 40.533 40.800 -0.012 0.000 0.954 108 D HN 0.253 nan 8.370 nan 0.000 0.455 109 V N 1.438 121.364 119.914 0.019 0.000 2.295 109 V HA -0.226 3.894 4.120 0.000 0.000 0.246 109 V C 2.589 178.729 176.094 0.076 0.000 1.049 109 V CA 1.104 63.450 62.300 0.078 0.000 1.024 109 V CB -0.439 31.455 31.823 0.118 0.000 0.648 109 V HN 0.175 nan 8.190 nan 0.000 0.447 110 I N 0.680 121.242 120.570 -0.014 0.000 2.118 110 I HA -0.351 3.819 4.170 0.000 0.000 0.241 110 I C 2.255 178.212 176.117 -0.267 0.000 1.070 110 I CA 2.408 63.505 61.300 -0.337 0.000 1.327 110 I CB -0.721 37.069 38.000 -0.350 0.000 1.034 110 I HN 0.413 nan 8.210 nan 0.000 0.405 111 N N 0.090 118.710 118.700 -0.132 0.000 2.223 111 N HA -0.219 4.521 4.740 0.000 0.000 0.185 111 N C 1.817 177.307 175.510 -0.032 0.000 1.016 111 N CA 0.814 53.831 53.050 -0.056 0.000 0.863 111 N CB -0.080 38.386 38.487 -0.036 0.000 0.983 111 N HN 0.444 nan 8.380 nan 0.000 0.429 112 Q N -0.424 119.357 119.800 -0.032 0.000 2.170 112 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 112 Q C 1.399 177.377 176.000 -0.036 0.000 0.976 112 Q CA 1.264 57.059 55.803 -0.012 0.000 0.858 112 Q CB 0.073 28.823 28.738 0.019 0.000 0.907 112 Q HN 0.362 nan 8.270 nan 0.000 0.433 113 T N -0.706 113.787 114.554 -0.102 0.000 3.039 113 T HA -0.043 4.307 4.350 0.000 0.000 0.250 113 T C 0.097 174.568 174.700 -0.382 0.000 1.052 113 T CA -0.320 61.666 62.100 -0.190 0.000 1.125 113 T CB 0.018 68.776 68.868 -0.183 0.000 0.908 113 T HN 0.344 nan 8.240 nan 0.000 0.473 114 W N 4.607 125.571 121.300 -0.559 0.000 2.223 114 W HA 0.236 4.896 4.660 0.000 0.000 0.334 114 W C 0.117 176.488 176.519 -0.246 0.000 1.334 114 W CA 0.547 57.577 57.345 -0.524 0.000 1.246 114 W CB 0.323 29.541 29.460 -0.403 0.000 1.184 114 W HN 0.148 nan 8.180 nan 0.000 0.563 115 T N 1.391 115.381 114.554 -0.939 0.000 2.838 115 T HA 0.564 4.914 4.350 0.000 0.000 0.292 115 T C 0.605 174.779 174.700 -0.877 0.000 1.113 115 T CA -0.129 61.615 62.100 -0.593 0.000 1.008 115 T CB 1.442 70.129 68.868 -0.302 0.000 1.259 115 T HN 0.438 nan 8.240 nan 0.000 0.520 116 A N -0.153 122.405 122.820 -0.437 0.000 2.121 116 A HA 0.212 4.532 4.320 0.000 0.000 0.218 116 A C 1.736 179.044 177.584 -0.460 0.000 1.154 116 A CA 0.882 52.658 52.037 -0.435 0.000 0.679 116 A CB -0.806 17.972 19.000 -0.369 0.000 0.795 116 A HN 0.581 nan 8.150 nan 0.000 0.458 117 L N -2.413 118.565 121.223 -0.407 0.000 2.640 117 L HA 0.285 4.625 4.340 0.000 0.000 0.230 117 L C 0.368 177.023 176.870 -0.359 0.000 1.123 117 L CA -0.048 54.603 54.840 -0.315 0.000 0.900 117 L CB -0.690 41.244 42.059 -0.209 0.000 1.146 117 L HN 0.430 nan 8.230 nan 0.000 0.484 118 Y N 1.462 121.324 120.300 -0.730 0.000 2.497 118 Y HA 0.215 4.765 4.550 0.000 0.000 0.334 118 Y C 0.718 176.269 175.900 -0.581 0.000 1.199 118 Y CA -0.419 57.227 58.100 -0.757 0.000 1.425 118 Y CB 0.438 38.158 38.460 -1.234 0.000 1.291 118 Y HN 0.316 nan 8.280 nan 0.000 0.562 119 D N 1.713 121.988 120.400 -0.209 0.000 2.654 119 D HA 0.205 4.845 4.640 0.000 0.000 0.255 119 D C 0.255 176.761 176.300 0.344 0.000 1.101 119 D CA -0.502 53.579 54.000 0.135 0.000 1.116 119 D CB 0.423 41.252 40.800 0.048 0.000 1.348 119 D HN 0.479 nan 8.370 nan 0.000 0.609 120 L N -0.644 120.800 121.223 0.368 0.000 2.162 120 L HA -0.022 4.318 4.340 0.000 0.000 0.205 120 L C 2.413 179.483 176.870 0.334 0.000 1.086 120 L CA 1.468 56.550 54.840 0.403 0.000 0.778 120 L CB -0.771 41.514 42.059 0.376 0.000 0.928 120 L HN 0.653 nan 8.230 nan 0.000 0.446 121 T N -3.042 111.642 114.554 0.216 0.000 2.759 121 T HA -0.171 4.179 4.350 0.000 0.000 0.269 121 T C 1.692 176.487 174.700 0.159 0.000 1.042 121 T CA 1.371 63.574 62.100 0.172 0.000 1.140 121 T CB -0.426 68.544 68.868 0.171 0.000 0.864 121 T HN 0.238 nan 8.240 nan 0.000 0.455 122 N N 1.141 119.895 118.700 0.089 0.000 2.381 122 N HA 0.116 4.856 4.740 0.000 0.000 0.182 122 N C 1.853 177.526 175.510 0.273 0.000 1.025 122 N CA 0.725 53.807 53.050 0.054 0.000 0.888 122 N CB -0.300 37.959 38.487 -0.381 0.000 0.965 122 N HN 0.494 nan 8.380 nan 0.000 0.438 123 I N -0.039 120.702 120.570 0.285 0.000 2.264 123 I HA -0.264 3.906 4.170 0.000 0.000 0.248 123 I C 1.293 177.266 176.117 -0.240 0.000 1.111 123 I CA 1.346 62.684 61.300 0.063 0.000 1.382 123 I CB -0.150 37.706 38.000 -0.240 0.000 1.060 123 I HN -0.009 nan 8.210 nan 0.000 0.418 124 F N 0.131 120.147 119.950 0.111 0.000 2.530 124 F HA 0.029 4.556 4.527 0.000 0.000 0.292 124 F C 2.341 178.308 175.800 0.279 0.000 1.109 124 F CA 0.530 58.592 58.000 0.104 0.000 1.450 124 F CB -0.200 38.706 39.000 -0.157 0.000 1.114 124 F HN -0.030 nan 8.300 nan 0.000 0.560 125 E N -0.847 119.558 120.200 0.342 0.000 2.276 125 E HA 0.014 4.364 4.350 0.000 0.000 0.193 125 E C 1.557 178.314 176.600 0.262 0.000 0.983 125 E CA 0.974 57.575 56.400 0.336 0.000 0.861 125 E CB 0.139 30.017 29.700 0.298 0.000 0.817 125 E HN 0.203 nan 8.360 nan 0.000 0.485 126 S N -0.149 115.701 115.700 0.249 0.000 3.249 126 S HA 0.060 4.530 4.470 0.000 0.000 0.237 126 S C 1.297 176.057 174.600 0.267 0.000 1.007 126 S CA -0.457 57.890 58.200 0.244 0.000 0.811 126 S CB -0.306 63.033 63.200 0.233 0.000 0.832 126 S HN 0.158 nan 8.310 nan 0.000 0.573 127 F N 3.350 123.407 119.950 0.179 0.000 2.026 127 F HA -0.022 4.505 4.527 0.000 0.000 0.296 127 F C 1.865 177.662 175.800 -0.005 0.000 1.133 127 F CA 1.562 59.609 58.000 0.078 0.000 1.188 127 F CB -0.723 38.283 39.000 0.010 0.000 0.968 127 F HN 0.078 nan 8.300 nan 0.000 0.476 128 L N 0.043 121.089 121.223 -0.295 0.000 2.046 128 L HA -0.140 4.200 4.340 0.000 0.000 0.208 128 L C -0.444 176.338 176.870 -0.147 0.000 1.077 128 L CA 1.305 55.857 54.840 -0.480 0.000 0.747 128 L CB -2.085 39.598 42.059 -0.626 0.000 0.896 128 L HN 0.152 nan 8.230 nan 0.000 0.432 129 P HA -0.157 nan 4.420 nan 0.000 0.218 129 P C 1.499 178.847 177.300 0.080 0.000 1.149 129 P CA 1.049 64.270 63.100 0.202 0.000 0.817 129 P CB 0.015 31.868 31.700 0.256 0.000 0.785 130 Q N -0.883 118.943 119.800 0.043 0.000 2.123 130 Q HA -0.090 4.251 4.340 0.000 0.000 0.199 130 Q C 2.106 178.117 176.000 0.019 0.000 0.966 130 Q CA 0.964 56.821 55.803 0.091 0.000 0.845 130 Q CB -1.219 27.588 28.738 0.115 0.000 0.907 130 Q HN 0.229 nan 8.270 nan 0.000 0.439 131 L N 0.211 121.300 121.223 -0.224 0.000 2.046 131 L HA -0.147 4.193 4.340 0.000 0.000 0.208 131 L C 1.927 178.725 176.870 -0.120 0.000 1.077 131 L CA 1.320 55.991 54.840 -0.282 0.000 0.747 131 L CB -0.568 41.073 42.059 -0.697 0.000 0.896 131 L HN 0.115 nan 8.230 nan 0.000 0.432 132 L N -0.392 120.706 121.223 -0.207 0.000 2.141 132 L HA -0.034 4.306 4.340 0.000 0.000 0.209 132 L C 2.614 179.533 176.870 0.082 0.000 1.094 132 L CA 1.767 56.507 54.840 -0.167 0.000 0.763 132 L CB -1.359 40.470 42.059 -0.384 0.000 0.908 132 L HN 0.330 nan 8.230 nan 0.000 0.437 133 A N -1.903 120.918 122.820 0.002 0.000 1.930 133 A HA -0.122 4.198 4.320 0.000 0.000 0.217 133 A C 0.204 177.454 177.584 -0.558 0.000 1.175 133 A CA 1.127 53.038 52.037 -0.208 0.000 0.627 133 A CB -0.402 18.497 19.000 -0.167 0.000 0.815 133 A HN 0.355 nan 8.150 nan 0.000 0.443 134 Y N -0.627 119.699 120.300 0.044 0.000 2.609 134 Y HA 0.378 4.928 4.550 0.000 0.000 0.350 134 Y C -2.716 173.133 175.900 -0.085 0.000 1.050 134 Y CA -3.089 55.011 58.100 0.000 0.000 1.290 134 Y CB 0.700 39.181 38.460 0.035 0.000 1.094 134 Y HN 0.063 nan 8.280 nan 0.000 0.583 135 P HA -0.096 nan 4.420 nan 0.000 0.266 135 P C -0.014 177.231 177.300 -0.092 0.000 1.193 135 P CA 0.208 63.137 63.100 -0.285 0.000 0.770 135 P CB 0.699 31.870 31.700 -0.882 0.000 0.836 136 N N 3.364 122.046 118.700 -0.031 0.000 2.499 136 N HA 0.128 4.868 4.740 0.000 0.000 0.281 136 N C -1.625 173.880 175.510 -0.008 0.000 1.098 136 N CA -1.887 51.169 53.050 0.009 0.000 0.979 136 N CB 1.016 39.521 38.487 0.031 0.000 1.121 136 N HN 0.216 nan 8.380 nan 0.000 0.466 137 P HA 0.055 nan 4.420 nan 0.000 0.245 137 P C 0.869 178.169 177.300 0.000 0.000 1.212 137 P CA 0.073 63.178 63.100 0.008 0.000 0.774 137 P CB 0.387 32.098 31.700 0.017 0.000 0.999 138 I N 1.448 122.020 120.570 0.002 0.000 2.993 138 I HA -0.120 4.050 4.170 0.000 0.000 0.301 138 I C 0.304 176.416 176.117 -0.009 0.000 1.229 138 I CA 0.320 61.619 61.300 -0.000 0.000 1.435 138 I CB 0.156 38.159 38.000 0.004 0.000 1.328 138 I HN -0.158 nan 8.210 nan 0.000 0.584 139 D N 8.584 128.979 120.400 -0.008 0.000 2.662 139 D HA -0.002 4.638 4.640 0.000 0.000 0.233 139 D C -2.041 174.247 176.300 -0.020 0.000 1.129 139 D CA -0.354 53.639 54.000 -0.012 0.000 0.851 139 D CB -0.100 40.695 40.800 -0.008 0.000 1.152 139 D HN 0.262 nan 8.370 nan 0.000 0.507 140 P HA 0.074 nan 4.420 nan 0.000 0.274 140 P C 0.712 177.988 177.300 -0.041 0.000 1.231 140 P CA -0.356 62.717 63.100 -0.046 0.000 0.790 140 P CB 1.099 32.760 31.700 -0.065 0.000 0.951 141 L N 0.362 121.557 121.223 -0.047 0.000 2.375 141 L HA 0.108 4.448 4.340 0.000 0.000 0.215 141 L C 1.113 177.951 176.870 -0.053 0.000 1.108 141 L CA 0.793 55.608 54.840 -0.041 0.000 0.830 141 L CB -0.342 41.694 42.059 -0.039 0.000 0.959 141 L HN 0.417 nan 8.230 nan 0.000 0.457 142 N N 0.343 118.989 118.700 -0.090 0.000 2.696 142 N HA 0.167 4.907 4.740 0.000 0.000 0.246 142 N C 0.819 176.253 175.510 -0.128 0.000 1.057 142 N CA -0.017 52.958 53.050 -0.125 0.000 0.867 142 N CB 1.553 39.903 38.487 -0.228 0.000 1.141 142 N HN 0.034 nan 8.380 nan 0.000 0.517 143 G N 1.723 110.489 108.800 -0.057 0.000 2.440 143 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 143 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 143 G C 0.953 175.850 174.900 -0.005 0.000 1.154 143 G CA 0.668 45.753 45.100 -0.026 0.000 0.767 143 G HN 0.494 nan 8.290 nan 0.000 0.552 144 D N 0.935 121.348 120.400 0.022 0.000 2.117 144 D HA -0.021 4.620 4.640 0.000 0.000 0.197 144 D C 2.798 179.155 176.300 0.094 0.000 0.987 144 D CA 1.255 55.322 54.000 0.111 0.000 0.829 144 D CB -0.463 40.473 40.800 0.227 0.000 0.961 144 D HN 0.323 nan 8.370 nan 0.000 0.460 145 A N 0.891 123.568 122.820 -0.238 0.000 1.930 145 A HA 0.035 4.355 4.320 0.000 0.000 0.217 145 A C 2.291 179.787 177.584 -0.147 0.000 1.175 145 A CA 1.971 53.711 52.037 -0.496 0.000 0.627 145 A CB -0.641 17.676 19.000 -1.139 0.000 0.815 145 A HN 0.224 nan 8.150 nan 0.000 0.443 146 A N 0.015 122.748 122.820 -0.146 0.000 1.877 146 A HA 0.163 4.483 4.320 0.000 0.000 0.216 146 A C 2.520 180.082 177.584 -0.035 0.000 1.186 146 A CA 2.105 54.085 52.037 -0.095 0.000 0.620 146 A CB -1.071 17.884 19.000 -0.075 0.000 0.822 146 A HN 1.034 nan 8.150 nan 0.000 0.443 147 A N -0.759 122.073 122.820 0.020 0.000 1.902 147 A HA -0.136 4.184 4.320 0.000 0.000 0.217 147 A C 2.298 179.933 177.584 0.085 0.000 1.181 147 A CA 1.902 53.992 52.037 0.088 0.000 0.623 147 A CB -0.520 18.553 19.000 0.122 0.000 0.818 147 A HN 0.532 nan 8.150 nan 0.000 0.443 148 M N -2.392 117.280 119.600 0.120 0.000 2.099 148 M HA -0.110 4.370 4.480 0.000 0.000 0.262 148 M C 2.245 178.552 176.300 0.012 0.000 1.067 148 M CA 1.899 57.294 55.300 0.158 0.000 1.124 148 M CB -0.467 32.347 32.600 0.357 0.000 1.353 148 M HN 0.612 nan 8.290 nan 0.000 0.410 149 Y N 1.375 121.462 120.300 -0.356 0.000 2.102 149 Y HA -0.277 4.273 4.550 0.000 0.000 0.280 149 Y C 1.794 177.413 175.900 -0.468 0.000 1.178 149 Y CA 1.863 59.456 58.100 -0.845 0.000 1.146 149 Y CB -0.485 37.310 38.460 -1.108 0.000 0.968 149 Y HN 0.137 nan 8.280 nan 0.000 0.504 150 L N -1.665 119.239 121.223 -0.530 0.000 2.179 150 L HA -0.126 4.214 4.340 0.000 0.000 0.208 150 L C 1.825 178.266 176.870 -0.716 0.000 1.096 150 L CA 1.079 55.482 54.840 -0.728 0.000 0.779 150 L CB -0.358 41.267 42.059 -0.723 0.000 0.922 150 L HN 0.320 nan 8.230 nan 0.000 0.443 151 H N -1.202 117.783 119.070 -0.141 0.000 3.255 151 H HA 0.287 4.843 4.556 0.000 0.000 0.256 151 H C 0.359 175.654 175.328 -0.055 0.000 1.049 151 H CA 0.060 56.057 56.048 -0.084 0.000 1.202 151 H CB 0.881 30.614 29.762 -0.048 0.000 1.497 151 H HN 0.105 nan 8.280 nan 0.000 0.503 152 R N 1.218 121.746 120.500 0.045 0.000 2.674 152 R HA 0.199 4.539 4.340 0.000 0.000 0.270 152 R C -2.044 174.293 176.300 0.061 0.000 1.492 152 R CA -1.236 54.899 56.100 0.058 0.000 1.624 152 R CB 1.179 31.533 30.300 0.090 0.000 1.307 152 R HN 0.065 nan 8.270 nan 0.000 0.683 153 P HA -0.217 nan 4.420 nan 0.000 0.216 153 P C 0.441 177.821 177.300 0.134 0.000 1.150 153 P CA 1.402 64.528 63.100 0.043 0.000 0.843 153 P CB 0.428 32.101 31.700 -0.045 0.000 0.787 154 E N -0.164 120.083 120.200 0.078 0.000 2.110 154 E HA -0.196 4.154 4.350 0.000 0.000 0.193 154 E C 2.152 178.795 176.600 0.072 0.000 0.988 154 E CA 0.811 57.251 56.400 0.067 0.000 0.804 154 E CB -0.297 29.426 29.700 0.038 0.000 0.745 154 E HN 0.428 nan 8.360 nan 0.000 0.458 155 E N 0.066 120.319 120.200 0.089 0.000 2.152 155 E HA -0.189 4.161 4.350 0.000 0.000 0.192 155 E C 1.822 178.488 176.600 0.110 0.000 0.983 155 E CA 0.427 56.873 56.400 0.077 0.000 0.818 155 E CB -0.033 29.715 29.700 0.080 0.000 0.758 155 E HN 0.257 nan 8.360 nan 0.000 0.467 156 Y N 1.857 122.191 120.300 0.057 0.000 2.097 156 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 156 Y C 1.838 177.761 175.900 0.037 0.000 1.152 156 Y CA 2.089 60.259 58.100 0.116 0.000 1.136 156 Y CB -0.014 38.535 38.460 0.149 0.000 0.975 156 Y HN -0.106 nan 8.280 nan 0.000 0.498 157 K N -0.536 119.874 120.400 0.016 0.000 2.097 157 K HA -0.243 4.077 4.320 0.000 0.000 0.206 157 K C 2.137 178.656 176.600 -0.134 0.000 1.049 157 K CA 1.520 57.732 56.287 -0.125 0.000 0.933 157 K CB -0.239 32.249 32.500 -0.019 0.000 0.717 157 K HN 0.311 nan 8.250 nan 0.000 0.442 158 Q N 2.041 121.796 119.800 -0.075 0.000 2.079 158 Q HA -0.173 4.168 4.340 0.000 0.000 0.200 158 Q C 1.918 177.853 176.000 -0.108 0.000 0.974 158 Q CA 1.770 57.533 55.803 -0.068 0.000 0.840 158 Q CB -0.030 28.687 28.738 -0.034 0.000 0.898 158 Q HN 0.086 nan 8.270 nan 0.000 0.430 159 K N -0.158 120.130 120.400 -0.186 0.000 2.097 159 K HA -0.033 4.287 4.320 0.000 0.000 0.205 159 K C 1.827 178.217 176.600 -0.351 0.000 1.050 159 K CA 1.386 57.469 56.287 -0.339 0.000 0.938 159 K CB -0.320 31.791 32.500 -0.648 0.000 0.718 159 K HN 0.352 nan 8.250 nan 0.000 0.442 160 I N 0.501 120.873 120.570 -0.330 0.000 2.226 160 I HA -0.268 3.902 4.170 0.000 0.000 0.245 160 I C 2.027 178.128 176.117 -0.027 0.000 1.100 160 I CA 1.208 62.378 61.300 -0.216 0.000 1.374 160 I CB -0.132 37.570 38.000 -0.496 0.000 1.057 160 I HN 0.093 nan 8.210 nan 0.000 0.413 161 K N 0.816 121.176 120.400 -0.067 0.000 2.063 161 K HA -0.197 4.123 4.320 0.000 0.000 0.208 161 K C 1.975 178.599 176.600 0.040 0.000 1.048 161 K CA 1.478 57.761 56.287 -0.007 0.000 0.928 161 K CB -0.119 32.363 32.500 -0.031 0.000 0.713 161 K HN 0.326 nan 8.250 nan 0.000 0.442 162 E N -1.098 119.131 120.200 0.049 0.000 2.072 162 E HA -0.174 4.177 4.350 0.000 0.000 0.191 162 E C 1.782 178.475 176.600 0.156 0.000 0.985 162 E CA 1.074 57.518 56.400 0.074 0.000 0.801 162 E CB -0.131 29.610 29.700 0.068 0.000 0.750 162 E HN 0.286 nan 8.360 nan 0.000 0.452 163 Y N 0.704 121.030 120.300 0.044 0.000 2.224 163 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 163 Y C 2.052 178.097 175.900 0.242 0.000 1.146 163 Y CA 0.747 58.994 58.100 0.244 0.000 1.182 163 Y CB -0.256 38.400 38.460 0.326 0.000 0.983 163 Y HN 0.052 nan 8.280 nan 0.000 0.524 164 I N -0.601 120.157 120.570 0.313 0.000 2.142 164 I HA -0.331 3.839 4.170 0.000 0.000 0.240 164 I C 2.332 178.455 176.117 0.010 0.000 1.078 164 I CA 1.191 62.580 61.300 0.148 0.000 1.343 164 I CB -0.328 37.737 38.000 0.108 0.000 1.046 164 I HN 0.166 nan 8.210 nan 0.000 0.405 165 Q N 0.521 120.315 119.800 -0.010 0.000 2.124 165 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 165 Q C 2.131 178.044 176.000 -0.145 0.000 0.977 165 Q CA 1.569 57.331 55.803 -0.069 0.000 0.850 165 Q CB -0.371 28.333 28.738 -0.058 0.000 0.901 165 Q HN 0.470 nan 8.270 nan 0.000 0.429 166 K N -0.861 119.395 120.400 -0.240 0.000 2.076 166 K HA -0.102 4.218 4.320 0.000 0.000 0.204 166 K C 0.982 177.240 176.600 -0.569 0.000 1.051 166 K CA 1.028 56.998 56.287 -0.528 0.000 0.949 166 K CB 0.199 32.143 32.500 -0.926 0.000 0.726 166 K HN 0.133 nan 8.250 nan 0.000 0.443 167 Y N -2.031 118.240 120.300 -0.047 0.000 2.423 167 Y HA 0.402 4.952 4.550 0.000 0.000 0.257 167 Y C 0.331 176.190 175.900 -0.069 0.000 1.087 167 Y CA -0.205 57.880 58.100 -0.025 0.000 1.258 167 Y CB 1.360 39.843 38.460 0.039 0.000 1.237 167 Y HN 0.019 nan 8.280 nan 0.000 0.517 168 A N 0.693 123.492 122.820 -0.035 0.000 2.992 168 A HA 0.497 4.817 4.320 0.000 0.000 0.263 168 A C 0.040 177.431 177.584 -0.322 0.000 0.928 168 A CA -0.134 51.697 52.037 -0.342 0.000 1.061 168 A CB -0.757 17.739 19.000 -0.839 0.000 1.173 168 A HN 0.114 nan 8.150 nan 0.000 0.482 169 T N -3.430 111.020 114.554 -0.173 0.000 2.942 169 T HA 0.474 4.824 4.350 0.000 0.000 0.289 169 T C 0.606 175.253 174.700 -0.088 0.000 1.044 169 T CA -0.513 61.513 62.100 -0.123 0.000 1.023 169 T CB 1.285 70.104 68.868 -0.082 0.000 1.123 169 T HN 0.101 nan 8.240 nan 0.000 0.512 170 E N 0.827 120.997 120.200 -0.050 0.000 2.130 170 E HA -0.192 4.158 4.350 0.000 0.000 0.196 170 E C 1.732 178.318 176.600 -0.023 0.000 0.998 170 E CA 1.603 57.990 56.400 -0.022 0.000 0.806 170 E CB -0.132 29.571 29.700 0.004 0.000 0.738 170 E HN 0.739 nan 8.360 nan 0.000 0.459 171 E N 0.947 121.130 120.200 -0.030 0.000 2.047 171 E HA -0.089 4.261 4.350 0.000 0.000 0.191 171 E C 1.985 178.567 176.600 -0.031 0.000 0.987 171 E CA 1.237 57.620 56.400 -0.028 0.000 0.799 171 E CB -0.393 29.287 29.700 -0.033 0.000 0.752 171 E HN 0.286 nan 8.360 nan 0.000 0.449 172 A N 0.551 123.345 122.820 -0.043 0.000 1.972 172 A HA -0.131 4.189 4.320 0.000 0.000 0.219 172 A C 2.154 179.733 177.584 -0.008 0.000 1.169 172 A CA 1.047 53.062 52.037 -0.036 0.000 0.635 172 A CB -0.589 18.379 19.000 -0.053 0.000 0.810 172 A HN 0.196 nan 8.150 nan 0.000 0.446 173 L N -1.164 120.051 121.223 -0.014 0.000 2.109 173 L HA -0.138 4.202 4.340 0.000 0.000 0.207 173 L C 2.568 179.442 176.870 0.006 0.000 1.086 173 L CA 1.329 56.170 54.840 0.002 0.000 0.760 173 L CB -0.366 41.687 42.059 -0.011 0.000 0.910 173 L HN 0.362 nan 8.230 nan 0.000 0.437 174 K N 0.326 120.725 120.400 -0.001 0.000 2.009 174 K HA -0.135 4.185 4.320 0.000 0.000 0.210 174 K C 0.728 177.330 176.600 0.004 0.000 1.049 174 K CA 1.093 57.381 56.287 0.001 0.000 0.929 174 K CB -0.030 32.468 32.500 -0.003 0.000 0.714 174 K HN 0.383 nan 8.250 nan 0.000 0.440 175 E N 0.000 120.200 120.200 0.000 0.000 2.725 175 E HA 0.000 4.350 4.350 0.000 0.000 0.291 175 E CA 0.000 56.402 56.400 0.003 0.000 0.976 175 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 175 E HN 0.000 nan 8.360 nan 0.000 0.440