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 1sts_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKP 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.583 177.584 -0.002 0.000 1.274 13 A CA 0.000 52.100 52.037 0.105 0.000 0.836 13 A CB 0.000 19.050 19.000 0.083 0.000 0.831 14 E N 3.444 123.662 120.200 0.030 0.000 2.160 14 E HA -0.387 nan 4.350 nan 0.000 0.195 14 E C 1.272 177.759 176.600 -0.189 0.000 0.991 14 E CA 2.834 59.146 56.400 -0.146 0.000 0.810 14 E CB -0.536 29.172 29.700 0.014 0.000 0.742 14 E HN 0.722 9.167 8.360 0.141 0.000 0.466 15 A N 0.408 123.169 122.820 -0.099 0.000 1.883 15 A HA -0.214 nan 4.320 nan 0.000 0.217 15 A C 1.940 179.452 177.584 -0.120 0.000 1.186 15 A CA 2.245 54.228 52.037 -0.089 0.000 0.624 15 A CB -1.055 17.922 19.000 -0.039 0.000 0.822 15 A HN 0.085 8.196 8.150 -0.045 0.012 0.444 16 G N -3.325 105.396 108.800 -0.133 0.000 2.432 16 G HA2 -0.242 nan 3.960 nan 0.000 0.219 16 G HA3 -0.242 nan 3.960 nan 0.000 0.219 16 G C 1.664 176.388 174.900 -0.293 0.000 1.135 16 G CA 1.587 46.609 45.100 -0.129 0.000 0.767 16 G HN -0.476 7.753 8.290 -0.103 0.000 0.550 17 I N 1.236 121.495 120.570 -0.519 0.000 2.406 17 I HA -0.237 nan 4.170 nan 0.000 0.249 17 I C -0.275 175.786 176.117 -0.093 0.000 1.122 17 I CA 2.025 63.070 61.300 -0.425 0.000 1.431 17 I CB 0.309 37.908 38.000 -0.668 0.000 1.087 17 I HN -0.884 6.998 8.210 -0.482 0.039 0.424 18 T N 2.195 116.644 114.554 -0.176 0.000 2.867 18 T HA -0.190 nan 4.350 nan 0.000 0.297 18 T C -0.799 173.833 174.700 -0.114 0.000 0.989 18 T CA 2.935 64.946 62.100 -0.147 0.000 1.159 18 T CB -0.608 68.165 68.868 -0.158 0.000 0.928 18 T HN -0.541 7.567 8.240 -0.219 0.000 0.538 19 G N 5.286 114.002 108.800 -0.139 0.000 2.351 19 G HA2 -0.045 nan 3.960 nan 0.000 0.279 19 G HA3 -0.045 nan 3.960 nan 0.000 0.279 19 G C -2.613 172.126 174.900 -0.269 0.000 1.297 19 G CA 0.644 45.597 45.100 -0.244 0.000 0.886 19 G HN -0.377 7.820 8.290 -0.155 0.000 0.493 20 T N 2.577 116.923 114.554 -0.347 0.000 2.771 20 T HA 0.789 nan 4.350 nan 0.000 0.281 20 T C -1.408 173.086 174.700 -0.343 0.000 0.982 20 T CA 0.325 62.289 62.100 -0.226 0.000 0.978 20 T CB 0.829 69.626 68.868 -0.119 0.000 0.930 20 T HN 0.181 8.073 8.240 -0.394 0.112 0.447 21 W N 5.619 126.845 121.300 -0.124 0.000 2.781 21 W HA 0.780 nan 4.660 nan 0.000 0.345 21 W C -1.546 175.112 176.519 0.232 0.000 1.085 21 W CA -1.676 55.657 57.345 -0.020 0.000 1.198 21 W CB 3.730 33.240 29.460 0.083 0.000 1.423 21 W HN 0.891 9.150 8.180 0.132 0.000 0.532 22 Y N -3.349 117.294 120.300 0.571 0.000 2.524 22 Y HA 0.633 nan 4.550 nan 0.000 0.347 22 Y C -2.424 173.667 175.900 0.317 0.000 1.005 22 Y CA -2.827 55.512 58.100 0.398 0.000 1.025 22 Y CB 1.885 40.459 38.460 0.190 0.000 1.275 22 Y HN 0.677 8.903 8.280 -0.090 0.000 0.460 23 N N 1.061 119.941 118.700 0.301 0.000 2.530 23 N HA 0.433 nan 4.740 nan 0.000 0.283 23 N C 1.821 177.393 175.510 0.104 0.000 1.238 23 N CA -2.173 50.837 53.050 -0.066 0.000 0.971 23 N CB 1.644 39.845 38.487 -0.477 0.000 1.195 23 N HN -0.213 8.366 8.380 0.331 0.000 0.583 24 Q N -0.679 119.148 119.800 0.044 0.000 2.291 24 Q HA -0.164 nan 4.340 nan 0.000 0.206 24 Q C 0.573 176.611 176.000 0.064 0.000 0.976 24 Q CA 2.434 58.283 55.803 0.077 0.000 0.875 24 Q CB -0.607 28.171 28.738 0.067 0.000 0.927 24 Q HN 0.318 8.570 8.270 -0.030 0.000 0.450 25 L N -2.774 118.487 121.223 0.063 0.000 2.628 25 L HA 0.214 nan 4.340 nan 0.000 0.229 25 L C 0.059 176.964 176.870 0.059 0.000 1.137 25 L CA -0.406 54.469 54.840 0.059 0.000 0.909 25 L CB -0.146 41.954 42.059 0.068 0.000 1.137 25 L HN -0.316 8.249 8.230 0.063 -0.297 0.470 26 G N -2.552 106.288 108.800 0.066 0.000 2.175 26 G HA2 -0.388 nan 3.960 nan 0.000 0.244 26 G HA3 -0.388 nan 3.960 nan 0.000 0.244 26 G C -0.363 174.579 174.900 0.070 0.000 0.982 26 G CA -0.186 44.944 45.100 0.049 0.000 0.641 26 G HN -0.443 7.839 8.290 0.083 0.057 0.527 27 S N 2.010 117.771 115.700 0.101 0.000 2.592 27 S HA 0.274 nan 4.470 nan 0.000 0.271 27 S C -0.698 173.937 174.600 0.058 0.000 1.326 27 S CA 0.881 59.111 58.200 0.050 0.000 1.024 27 S CB 1.164 64.430 63.200 0.111 0.000 0.921 27 S HN -0.673 7.932 8.310 0.122 -0.221 0.527 28 T N 4.314 118.822 114.554 -0.077 0.000 2.824 28 T HA 0.697 nan 4.350 nan 0.000 0.280 28 T C -1.971 172.666 174.700 -0.105 0.000 0.995 28 T CA -0.389 61.714 62.100 0.005 0.000 1.009 28 T CB 1.450 70.320 68.868 0.003 0.000 0.955 28 T HN 0.837 8.871 8.240 -0.167 0.106 0.452 29 F N 6.775 126.667 119.950 -0.097 0.000 2.539 29 F HA 0.775 nan 4.527 nan 0.000 0.328 29 F C -3.042 172.713 175.800 -0.075 0.000 1.148 29 F CA -2.326 55.582 58.000 -0.153 0.000 0.940 29 F CB 2.677 41.551 39.000 -0.210 0.000 1.194 29 F HN 0.297 8.742 8.300 0.242 0.000 0.438 30 I N 7.815 128.184 120.570 -0.336 0.000 2.377 30 I HA 0.771 nan 4.170 nan 0.000 0.293 30 I C -2.297 173.498 176.117 -0.537 0.000 0.987 30 I CA -1.772 59.317 61.300 -0.352 0.000 1.185 30 I CB 0.734 38.625 38.000 -0.181 0.000 1.341 30 I HN 0.702 8.795 8.210 -0.195 0.000 0.455 31 V N 7.305 126.887 119.914 -0.553 0.000 3.087 31 V HA 0.658 nan 4.120 nan 0.000 0.306 31 V C -2.232 173.661 176.094 -0.335 0.000 1.187 31 V CA -1.507 60.467 62.300 -0.544 0.000 0.999 31 V CB 4.694 35.956 31.823 -0.936 0.000 1.049 31 V HN 0.491 8.420 8.190 -0.434 0.000 0.431 32 T N 7.940 122.339 114.554 -0.259 0.000 2.841 32 T HA 0.715 nan 4.350 nan 0.000 0.283 32 T C -2.209 172.373 174.700 -0.197 0.000 1.000 32 T CA -1.246 60.739 62.100 -0.193 0.000 0.977 32 T CB 2.903 71.693 68.868 -0.130 0.000 0.979 32 T HN 0.366 8.458 8.240 -0.246 0.000 0.446 33 A N 5.366 128.060 122.820 -0.211 0.000 2.267 33 A HA 0.677 nan 4.320 nan 0.000 0.315 33 A C -0.725 176.842 177.584 -0.029 0.000 1.297 33 A CA -1.632 50.267 52.037 -0.230 0.000 0.865 33 A CB 1.085 19.747 19.000 -0.563 0.000 1.165 33 A HN 0.025 8.056 8.150 -0.197 0.000 0.513 34 G N 1.581 110.430 108.800 0.083 0.000 2.503 34 G HA2 0.098 nan 3.960 nan 0.000 0.257 34 G HA3 0.098 nan 3.960 nan 0.000 0.257 34 G C 0.164 175.155 174.900 0.151 0.000 1.214 34 G CA -1.093 44.061 45.100 0.090 0.000 0.839 34 G HN 0.304 8.660 8.290 0.110 0.000 0.559 35 A N 1.382 124.254 122.820 0.087 0.000 2.216 35 A HA -0.173 nan 4.320 nan 0.000 0.214 35 A C -0.147 177.448 177.584 0.019 0.000 1.160 35 A CA 2.286 54.366 52.037 0.071 0.000 0.725 35 A CB -0.726 18.297 19.000 0.039 0.000 0.784 35 A HN 0.507 8.690 8.150 0.055 0.000 0.472 36 D N -4.882 115.525 120.400 0.012 0.000 2.339 36 D HA -0.028 nan 4.640 nan 0.000 0.217 36 D C 0.566 176.821 176.300 -0.075 0.000 1.050 36 D CA -0.787 53.197 54.000 -0.026 0.000 0.856 36 D CB -0.450 40.346 40.800 -0.006 0.000 0.922 36 D HN -0.286 8.053 8.370 0.037 0.053 0.518 37 G N -1.388 107.341 108.800 -0.117 0.000 2.144 37 G HA2 -0.422 nan 3.960 nan 0.000 0.218 37 G HA3 -0.422 nan 3.960 nan 0.000 0.218 37 G C -1.658 173.275 174.900 0.055 0.000 0.988 37 G CA -0.042 44.881 45.100 -0.295 0.000 0.659 37 G HN -0.195 8.004 8.290 -0.027 0.075 0.522 38 A N -1.159 121.759 122.820 0.164 0.000 2.304 38 A HA 0.830 nan 4.320 nan 0.000 0.301 38 A C -1.955 175.733 177.584 0.174 0.000 1.132 38 A CA -1.081 51.048 52.037 0.153 0.000 0.819 38 A CB 1.572 20.618 19.000 0.078 0.000 1.094 38 A HN -0.602 7.773 8.150 0.164 -0.127 0.492 39 L N 1.289 122.579 121.223 0.110 0.000 2.362 39 L HA 0.701 nan 4.340 nan 0.000 0.275 39 L C -1.221 175.643 176.870 -0.010 0.000 0.998 39 L CA -0.940 53.908 54.840 0.014 0.000 0.820 39 L CB 2.922 44.992 42.059 0.019 0.000 1.270 39 L HN 0.282 8.510 8.230 0.114 0.070 0.415 40 T N 1.002 115.516 114.554 -0.066 0.000 2.933 40 T HA 0.760 nan 4.350 nan 0.000 0.305 40 T C -1.524 173.111 174.700 -0.107 0.000 1.092 40 T CA -1.837 60.230 62.100 -0.055 0.000 1.008 40 T CB 3.389 72.237 68.868 -0.034 0.000 1.102 40 T HN 0.115 8.289 8.240 -0.110 0.000 0.469 41 G N 1.028 109.778 108.800 -0.083 0.000 2.335 41 G HA2 0.422 nan 3.960 nan 0.000 0.291 41 G HA3 0.422 nan 3.960 nan 0.000 0.291 41 G C -2.988 171.891 174.900 -0.034 0.000 1.261 41 G CA 1.126 46.159 45.100 -0.112 0.000 0.871 41 G HN -0.345 7.921 8.290 -0.040 0.000 0.491 42 T N -3.198 111.345 114.554 -0.019 0.000 2.900 42 T HA 0.855 nan 4.350 nan 0.000 0.295 42 T C -2.515 172.289 174.700 0.173 0.000 1.044 42 T CA -2.056 60.093 62.100 0.082 0.000 0.995 42 T CB 3.423 72.321 68.868 0.049 0.000 1.072 42 T HN -0.144 8.043 8.240 -0.088 0.000 0.473 43 Y N 1.692 122.087 120.300 0.158 0.000 2.409 43 Y HA 0.690 nan 4.550 nan 0.000 0.343 43 Y C -2.977 173.119 175.900 0.326 0.000 0.973 43 Y CA -1.872 56.371 58.100 0.239 0.000 1.064 43 Y CB 3.490 42.078 38.460 0.214 0.000 1.207 43 Y HN 0.219 8.716 8.280 0.361 0.000 0.452 44 E N 5.000 125.181 120.200 -0.031 0.000 2.331 44 E HA 0.442 nan 4.350 nan 0.000 0.275 44 E C -1.647 174.981 176.600 0.047 0.000 0.895 44 E CA -2.475 54.005 56.400 0.133 0.000 0.753 44 E CB 4.258 34.004 29.700 0.077 0.000 1.216 44 E HN 0.909 8.986 8.360 -0.472 0.000 0.434 45 S N 3.872 119.669 115.700 0.163 0.000 2.634 45 S HA 0.206 nan 4.470 nan 0.000 0.261 45 S C 0.811 175.447 174.600 0.060 0.000 1.271 45 S CA 0.185 58.453 58.200 0.114 0.000 0.985 45 S CB 0.761 64.030 63.200 0.115 0.000 0.968 45 S HN 0.414 8.870 8.310 0.243 0.000 0.568 46 A N 0.800 123.647 122.820 0.045 0.000 2.172 46 A HA -0.091 nan 4.320 nan 0.000 0.216 46 A C 0.708 178.301 177.584 0.016 0.000 1.154 46 A CA 2.363 54.414 52.037 0.024 0.000 0.701 46 A CB -0.743 18.268 19.000 0.018 0.000 0.789 46 A HN 0.553 8.734 8.150 0.052 0.000 0.465 47 V N -8.072 111.856 119.914 0.023 0.000 2.490 47 V HA -0.163 nan 4.120 nan 0.000 0.250 47 V C 1.035 177.133 176.094 0.006 0.000 1.061 47 V CA -0.585 61.723 62.300 0.013 0.000 1.064 47 V CB -1.139 30.695 31.823 0.018 0.000 0.670 47 V HN -0.411 7.736 8.190 0.036 0.065 0.461 48 G N 1.549 110.358 108.800 0.015 0.000 2.512 48 G HA2 -0.397 nan 3.960 nan 0.000 0.254 48 G HA3 -0.397 nan 3.960 nan 0.000 0.254 48 G C -1.623 173.273 174.900 -0.005 0.000 1.199 48 G CA -0.207 44.896 45.100 0.005 0.000 0.941 48 G HN -0.394 7.915 8.290 0.031 -0.000 0.569 49 N N -0.662 118.024 118.700 -0.023 0.000 5.823 49 N HA -0.295 nan 4.740 nan 0.000 0.383 49 N C 0.487 175.962 175.510 -0.060 0.000 1.085 49 N CA 0.232 53.254 53.050 -0.048 0.000 2.375 49 N CB 0.146 38.595 38.487 -0.062 0.000 0.626 49 N HN -0.042 8.326 8.380 -0.020 0.000 0.661 50 A N 0.120 122.882 122.820 -0.097 0.000 1.849 50 A HA -0.237 nan 4.320 nan 0.000 0.217 50 A C 0.519 178.017 177.584 -0.144 0.000 1.202 50 A CA 2.715 54.684 52.037 -0.113 0.000 0.629 50 A CB 0.066 18.974 19.000 -0.154 0.000 0.834 50 A HN 0.444 8.531 8.150 -0.105 0.000 0.447 51 E N -2.902 117.139 120.200 -0.264 0.000 2.489 51 E HA 0.232 nan 4.350 nan 0.000 0.232 51 E C -1.441 175.101 176.600 -0.097 0.000 0.990 51 E CA -0.314 55.945 56.400 -0.234 0.000 0.768 51 E CB 0.592 30.047 29.700 -0.408 0.000 1.270 51 E HN -0.418 8.045 8.360 -0.310 -0.288 0.423 52 S N 1.230 116.928 115.700 -0.002 0.000 2.817 52 S HA 0.156 nan 4.470 nan 0.000 0.262 52 S C -0.525 174.248 174.600 0.289 0.000 1.051 52 S CA 0.143 58.482 58.200 0.232 0.000 1.185 52 S CB 2.162 65.466 63.200 0.174 0.000 1.152 52 S HN -0.028 8.182 8.310 -0.022 0.087 0.653 53 R N 2.425 122.950 120.500 0.042 0.000 2.254 53 R HA 0.042 nan 4.340 nan 0.000 0.318 53 R C -1.703 174.570 176.300 -0.045 0.000 1.031 53 R CA 0.141 56.300 56.100 0.098 0.000 0.905 53 R CB 1.132 31.450 30.300 0.030 0.000 1.050 53 R HN -0.639 7.542 8.270 -0.067 0.048 0.456 54 Y N 1.810 122.222 120.300 0.188 0.000 2.545 54 Y HA 0.214 nan 4.550 nan 0.000 0.348 54 Y C -0.790 175.152 175.900 0.070 0.000 1.002 54 Y CA -1.727 56.447 58.100 0.123 0.000 1.039 54 Y CB 3.363 41.883 38.460 0.100 0.000 1.271 54 Y HN 0.283 8.885 8.280 0.536 0.000 0.467 55 V N 1.447 121.461 119.914 0.166 0.000 2.686 55 V HA 0.384 nan 4.120 nan 0.000 0.295 55 V C -1.017 175.124 176.094 0.080 0.000 1.055 55 V CA 1.166 63.522 62.300 0.093 0.000 1.050 55 V CB -0.453 31.405 31.823 0.058 0.000 0.984 55 V HN 0.697 8.990 8.190 0.171 0.000 0.482 56 L N 3.168 124.434 121.223 0.073 0.000 2.388 56 L HA 0.892 nan 4.340 nan 0.000 0.264 56 L C -1.939 174.975 176.870 0.074 0.000 0.998 56 L CA -1.273 53.622 54.840 0.092 0.000 0.817 56 L CB 3.355 45.489 42.059 0.124 0.000 1.338 56 L HN 0.084 8.348 8.230 0.057 0.000 0.414 57 T N 2.751 117.373 114.554 0.113 0.000 2.916 57 T HA 0.697 nan 4.350 nan 0.000 0.298 57 T C -1.632 173.168 174.700 0.168 0.000 1.031 57 T CA -0.782 61.378 62.100 0.100 0.000 0.993 57 T CB 2.881 71.791 68.868 0.068 0.000 1.045 57 T HN -0.077 8.253 8.240 0.150 0.000 0.454 58 G N 4.248 113.143 108.800 0.158 0.000 2.682 58 G HA2 0.784 nan 3.960 nan 0.000 0.303 58 G HA3 0.784 nan 3.960 nan 0.000 0.303 58 G C -3.001 172.002 174.900 0.172 0.000 1.341 58 G CA 0.306 45.531 45.100 0.208 0.000 0.784 58 G HN 0.138 8.496 8.290 0.113 0.000 0.497 59 R N -3.040 117.580 120.500 0.199 0.000 2.774 59 R HA 1.018 nan 4.340 nan 0.000 0.272 59 R C -1.979 174.486 176.300 0.275 0.000 1.000 59 R CA -2.203 54.013 56.100 0.192 0.000 0.906 59 R CB 4.775 35.137 30.300 0.103 0.000 1.227 59 R HN 0.137 8.544 8.270 0.229 0.000 0.468 60 Y N -2.284 118.046 120.300 0.049 0.000 2.655 60 Y HA 0.569 nan 4.550 nan 0.000 0.336 60 Y C -2.139 173.784 175.900 0.039 0.000 1.154 60 Y CA -2.379 55.751 58.100 0.050 0.000 1.055 60 Y CB 2.094 40.573 38.460 0.032 0.000 1.295 60 Y HN 0.119 8.472 8.280 0.122 0.000 0.465 61 D N 1.172 121.542 120.400 -0.051 0.000 2.365 61 D HA 0.068 nan 4.640 nan 0.000 0.237 61 D C 0.194 176.328 176.300 -0.278 0.000 1.190 61 D CA -0.936 52.971 54.000 -0.155 0.000 0.867 61 D CB 0.089 40.898 40.800 0.016 0.000 1.050 61 D HN -0.303 8.183 8.370 0.194 0.000 0.491 62 S N 5.602 120.990 115.700 -0.519 0.000 2.515 62 S HA -0.163 nan 4.470 nan 0.000 0.231 62 S C 0.344 174.900 174.600 -0.073 0.000 0.987 62 S CA 1.169 59.154 58.200 -0.357 0.000 0.936 62 S CB 0.430 63.401 63.200 -0.381 0.000 0.766 62 S HN 0.350 8.352 8.310 -0.512 0.000 0.528 63 A N 2.436 125.223 122.820 -0.055 0.000 3.204 63 A HA 0.495 nan 4.320 nan 0.000 0.327 63 A C -3.012 174.584 177.584 0.020 0.000 0.998 63 A CA -2.102 49.932 52.037 -0.005 0.000 0.891 63 A CB 0.250 19.239 19.000 -0.018 0.000 1.061 63 A HN -0.739 7.484 8.150 -0.090 -0.126 0.478 64 P HA -0.051 nan 4.420 nan 0.000 0.269 64 P C -1.098 176.235 177.300 0.055 0.000 1.215 64 P CA -0.156 62.987 63.100 0.072 0.000 0.780 64 P CB 0.804 32.574 31.700 0.117 0.000 0.898 65 A N 3.157 126.006 122.820 0.049 0.000 2.425 65 A HA 0.015 nan 4.320 nan 0.000 0.242 65 A C 0.529 178.138 177.584 0.042 0.000 1.077 65 A CA 0.390 52.450 52.037 0.038 0.000 0.781 65 A CB 0.756 19.776 19.000 0.033 0.000 1.020 65 A HN 0.264 8.447 8.150 0.055 0.000 0.494 66 T N 1.695 116.270 114.554 0.035 0.000 3.407 66 T HA -0.055 nan 4.350 nan 0.000 0.204 66 T C -0.028 174.692 174.700 0.033 0.000 0.879 66 T CA 0.613 62.735 62.100 0.037 0.000 2.438 66 T CB -0.117 68.769 68.868 0.030 0.000 1.594 66 T HN 0.192 8.450 8.240 0.030 0.000 0.353 67 D N 0.528 120.944 120.400 0.026 0.000 3.254 67 D HA -0.225 nan 4.640 nan 0.000 0.216 67 D C -0.059 176.255 176.300 0.023 0.000 1.556 67 D CA 1.300 55.313 54.000 0.022 0.000 1.105 67 D CB -0.731 40.082 40.800 0.021 0.000 0.682 67 D HN 0.224 8.609 8.370 0.024 0.000 0.810 68 G N -1.180 107.631 108.800 0.019 0.000 4.144 68 G HA2 0.014 nan 3.960 nan 0.000 0.297 68 G HA3 0.014 nan 3.960 nan 0.000 0.297 68 G C -1.039 173.869 174.900 0.012 0.000 1.090 68 G CA -0.282 44.826 45.100 0.014 0.000 0.870 68 G HN 0.145 8.446 8.290 0.017 0.000 0.532 69 S N 1.614 117.327 115.700 0.022 0.000 2.584 69 S HA 0.015 nan 4.470 nan 0.000 0.270 69 S C 0.488 175.104 174.600 0.027 0.000 1.346 69 S CA 0.758 58.973 58.200 0.026 0.000 1.018 69 S CB 0.912 64.133 63.200 0.034 0.000 0.899 69 S HN -0.555 7.686 8.310 0.027 0.085 0.542 70 G N 0.470 109.287 108.800 0.028 0.000 2.502 70 G HA2 0.224 nan 3.960 nan 0.000 0.305 70 G HA3 0.224 nan 3.960 nan 0.000 0.305 70 G C -1.378 173.578 174.900 0.093 0.000 1.190 70 G CA -0.760 44.358 45.100 0.030 0.000 0.933 70 G HN -0.155 8.152 8.290 0.029 0.000 0.503 71 T N 3.327 117.980 114.554 0.164 0.000 2.767 71 T HA 0.202 nan 4.350 nan 0.000 0.284 71 T C -0.656 174.168 174.700 0.208 0.000 0.973 71 T CA -0.065 62.169 62.100 0.222 0.000 0.996 71 T CB 1.037 70.118 68.868 0.355 0.000 0.927 71 T HN 0.033 8.375 8.240 0.169 0.000 0.456 72 A N 7.221 130.140 122.820 0.166 0.000 2.401 72 A HA 0.786 nan 4.320 nan 0.000 0.259 72 A C -2.024 175.676 177.584 0.193 0.000 1.103 72 A CA -0.042 52.085 52.037 0.150 0.000 0.789 72 A CB 0.539 19.600 19.000 0.102 0.000 1.035 72 A HN 0.589 8.826 8.150 0.145 0.000 0.491 73 L N -2.690 118.651 121.223 0.196 0.000 2.671 73 L HA 1.026 nan 4.340 nan 0.000 0.259 73 L C -1.608 175.401 176.870 0.233 0.000 1.021 73 L CA -1.747 53.239 54.840 0.243 0.000 0.871 73 L CB 2.358 44.578 42.059 0.269 0.000 1.472 73 L HN 0.165 8.497 8.230 0.169 0.000 0.410 74 G N -2.979 105.984 108.800 0.272 0.000 2.698 74 G HA2 0.774 nan 3.960 nan 0.000 0.293 74 G HA3 0.774 nan 3.960 nan 0.000 0.293 74 G C -3.227 171.887 174.900 0.357 0.000 1.437 74 G CA 0.539 45.765 45.100 0.210 0.000 0.852 74 G HN 0.033 8.500 8.290 0.296 0.000 0.499 75 W N -2.433 118.907 121.300 0.066 0.000 3.137 75 W HA 0.740 nan 4.660 nan 0.000 0.324 75 W C -2.579 174.003 176.519 0.106 0.000 1.253 75 W CA -1.672 55.701 57.345 0.046 0.000 1.183 75 W CB 1.638 31.079 29.460 -0.031 0.000 1.424 75 W HN 0.225 8.325 8.180 -0.133 0.000 0.566 76 T N 1.382 116.073 114.554 0.228 0.000 2.863 76 T HA 0.716 nan 4.350 nan 0.000 0.285 76 T C -1.759 172.994 174.700 0.089 0.000 1.009 76 T CA -0.535 61.625 62.100 0.100 0.000 0.989 76 T CB 2.102 70.990 68.868 0.033 0.000 1.004 76 T HN 0.445 8.848 8.240 0.272 0.000 0.455 77 V N 3.739 123.605 119.914 -0.080 0.000 2.531 77 V HA 0.614 nan 4.120 nan 0.000 0.301 77 V C -2.003 173.739 176.094 -0.587 0.000 1.034 77 V CA -0.841 61.252 62.300 -0.346 0.000 0.865 77 V CB 2.898 34.316 31.823 -0.675 0.000 0.995 77 V HN 0.471 8.591 8.190 -0.115 0.000 0.424 78 A N 5.430 128.004 122.820 -0.410 0.000 2.305 78 A HA 0.629 nan 4.320 nan 0.000 0.322 78 A C -0.317 177.049 177.584 -0.363 0.000 1.187 78 A CA -1.945 49.904 52.037 -0.314 0.000 0.825 78 A CB 1.694 20.638 19.000 -0.093 0.000 1.164 78 A HN 0.489 8.483 8.150 -0.261 0.000 0.498 79 W N 4.446 125.696 121.300 -0.085 0.000 1.518 79 W HA -0.021 nan 4.660 nan 0.000 0.426 79 W C -1.572 174.990 176.519 0.070 0.000 0.675 79 W CA -1.404 55.825 57.345 -0.194 0.000 1.936 79 W CB -0.517 28.754 29.460 -0.315 0.000 1.749 79 W HN 0.733 8.900 8.180 -0.021 0.000 0.247 80 K N 1.749 122.398 120.400 0.413 0.000 2.535 80 K HA 0.492 nan 4.320 nan 0.000 0.250 80 K C -2.045 174.750 176.600 0.325 0.000 0.948 80 K CA -0.636 55.848 56.287 0.328 0.000 0.796 80 K CB 2.484 35.058 32.500 0.124 0.000 1.216 80 K HN -0.330 8.069 8.250 0.371 0.074 0.432 81 N N 5.171 123.975 118.700 0.173 0.000 3.513 81 N HA 0.243 nan 4.740 nan 0.000 0.351 81 N C -0.613 174.856 175.510 -0.068 0.000 1.624 81 N CA -1.359 51.671 53.050 -0.032 0.000 0.712 81 N CB 0.782 39.076 38.487 -0.322 0.000 2.106 81 N HN 0.595 9.094 8.380 0.200 0.000 0.649 82 N N -1.299 117.295 118.700 -0.178 0.000 2.461 82 N HA 0.028 nan 4.740 nan 0.000 0.188 82 N C -0.086 175.036 175.510 -0.646 0.000 1.134 82 N CA 2.097 54.911 53.050 -0.394 0.000 0.878 82 N CB 0.227 38.419 38.487 -0.493 0.000 0.972 82 N HN 0.188 8.487 8.380 -0.135 0.000 0.456 83 Y N -2.575 117.704 120.300 -0.036 0.000 2.526 83 Y HA 0.112 nan 4.550 nan 0.000 0.265 83 Y C -0.128 175.784 175.900 0.021 0.000 1.092 83 Y CA 1.237 59.330 58.100 -0.011 0.000 1.277 83 Y CB 1.588 40.036 38.460 -0.020 0.000 1.228 83 Y HN -0.138 8.423 8.280 0.021 -0.269 0.507 84 R N -3.042 117.567 120.500 0.181 0.000 2.799 84 R HA 0.382 nan 4.340 nan 0.000 0.270 84 R C -2.712 173.678 176.300 0.150 0.000 1.010 84 R CA -1.901 54.300 56.100 0.167 0.000 0.916 84 R CB 3.374 33.812 30.300 0.230 0.000 1.228 84 R HN -0.159 8.507 8.270 0.170 -0.294 0.469 85 N N -0.282 118.455 118.700 0.062 0.000 2.571 85 N HA 0.245 nan 4.740 nan 0.000 0.286 85 N C -0.863 174.548 175.510 -0.165 0.000 1.138 85 N CA 0.269 53.274 53.050 -0.074 0.000 0.859 85 N CB 1.252 39.581 38.487 -0.263 0.000 1.414 85 N HN 0.091 8.500 8.380 0.049 0.000 0.529 86 A N 2.046 124.843 122.820 -0.038 0.000 2.275 86 A HA 0.114 nan 4.320 nan 0.000 0.212 86 A C 0.489 178.101 177.584 0.047 0.000 1.201 86 A CA -0.051 51.986 52.037 0.000 0.000 0.843 86 A CB 0.739 19.738 19.000 -0.001 0.000 0.873 86 A HN 0.928 9.129 8.150 0.086 0.000 0.492 87 H N -2.120 117.012 119.070 0.102 0.000 2.713 87 H HA -0.438 nan 4.556 nan 0.000 0.311 87 H C -1.832 173.538 175.328 0.071 0.000 1.175 87 H CA 0.864 56.956 56.048 0.075 0.000 1.143 87 H CB -2.695 27.093 29.762 0.043 0.000 1.434 87 H HN -0.142 8.195 8.280 -0.241 -0.201 0.418 88 S N -4.838 110.974 115.700 0.186 0.000 2.579 88 S HA 0.828 nan 4.470 nan 0.000 0.272 88 S C -2.622 172.122 174.600 0.240 0.000 1.141 88 S CA -0.870 57.440 58.200 0.183 0.000 0.843 88 S CB 4.227 67.512 63.200 0.141 0.000 1.122 88 S HN -0.330 8.097 8.310 0.194 0.000 0.468 89 A N -1.023 121.883 122.820 0.142 0.000 2.393 89 A HA 0.737 nan 4.320 nan 0.000 0.306 89 A C -2.165 175.412 177.584 -0.011 0.000 1.050 89 A CA -0.819 51.219 52.037 0.001 0.000 0.724 89 A CB 3.013 21.993 19.000 -0.034 0.000 1.248 89 A HN 0.423 8.639 8.150 0.110 0.000 0.424 90 T N 4.611 119.092 114.554 -0.121 0.000 2.823 90 T HA 0.736 nan 4.350 nan 0.000 0.279 90 T C -1.127 173.392 174.700 -0.302 0.000 0.998 90 T CA -0.964 60.987 62.100 -0.248 0.000 0.994 90 T CB 1.900 70.466 68.868 -0.504 0.000 0.960 90 T HN 0.386 8.439 8.240 -0.311 0.000 0.448 91 T N 1.093 115.461 114.554 -0.312 0.000 2.829 91 T HA 0.769 nan 4.350 nan 0.000 0.280 91 T C -1.340 173.168 174.700 -0.320 0.000 0.999 91 T CA -2.395 59.581 62.100 -0.206 0.000 0.983 91 T CB 1.746 70.546 68.868 -0.113 0.000 0.968 91 T HN 0.156 8.219 8.240 -0.295 0.000 0.446 92 W N 3.010 123.920 121.300 -0.650 0.000 2.606 92 W HA 0.625 nan 4.660 nan 0.000 0.332 92 W C -1.703 174.470 176.519 -0.577 0.000 1.052 92 W CA -1.504 55.416 57.345 -0.708 0.000 1.223 92 W CB 3.215 31.778 29.460 -1.495 0.000 1.383 92 W HN 0.726 8.714 8.180 -0.320 0.000 0.524 93 S N 1.332 116.973 115.700 -0.099 0.000 2.594 93 S HA 0.761 nan 4.470 nan 0.000 0.296 93 S C -1.373 173.241 174.600 0.025 0.000 1.124 93 S CA -1.196 56.981 58.200 -0.038 0.000 1.011 93 S CB 1.444 64.631 63.200 -0.022 0.000 1.016 93 S HN 0.392 8.680 8.310 -0.036 0.000 0.485 94 G N 3.632 112.475 108.800 0.072 0.000 2.529 94 G HA2 0.599 nan 3.960 nan 0.000 0.238 94 G HA3 0.599 nan 3.960 nan 0.000 0.238 94 G C -3.449 171.526 174.900 0.126 0.000 1.207 94 G CA 0.946 46.110 45.100 0.107 0.000 0.928 94 G HN 0.135 8.476 8.290 0.085 0.000 0.495 95 Q N -3.423 116.458 119.800 0.134 0.000 2.426 95 Q HA 0.604 nan 4.340 nan 0.000 0.278 95 Q C -2.548 173.527 176.000 0.125 0.000 1.007 95 Q CA -1.690 54.194 55.803 0.135 0.000 0.850 95 Q CB 4.332 33.127 28.738 0.095 0.000 1.427 95 Q HN 0.104 8.456 8.270 0.137 0.000 0.391 96 Y N 3.116 123.445 120.300 0.048 0.000 2.350 96 Y HA 0.401 nan 4.550 nan 0.000 0.340 96 Y C -2.445 173.498 175.900 0.072 0.000 1.006 96 Y CA -0.851 57.265 58.100 0.027 0.000 1.166 96 Y CB 0.971 39.426 38.460 -0.009 0.000 1.168 96 Y HN 0.353 8.779 8.280 0.243 0.000 0.502 97 V N 9.631 129.175 119.914 -0.617 0.000 2.407 97 V HA 0.416 nan 4.120 nan 0.000 0.291 97 V C -1.281 174.426 176.094 -0.645 0.000 1.018 97 V CA -1.081 60.933 62.300 -0.476 0.000 0.842 97 V CB 2.039 33.759 31.823 -0.171 0.000 0.996 97 V HN 0.517 8.429 8.190 -0.462 0.000 0.426 98 G N 3.843 112.282 108.800 -0.602 0.000 2.488 98 G HA2 0.465 nan 3.960 nan 0.000 0.318 98 G HA3 0.465 nan 3.960 nan 0.000 0.318 98 G C -1.300 173.562 174.900 -0.063 0.000 1.188 98 G CA -0.827 44.119 45.100 -0.256 0.000 0.944 98 G HN 0.211 8.232 8.290 -0.449 0.000 0.495 99 G N -0.896 107.915 108.800 0.017 0.000 2.441 99 G HA2 -0.141 nan 3.960 nan 0.000 0.222 99 G HA3 -0.141 nan 3.960 nan 0.000 0.222 99 G C -1.375 173.546 174.900 0.034 0.000 1.254 99 G CA 0.314 45.428 45.100 0.022 0.000 0.959 99 G HN 0.007 8.333 8.290 0.060 0.000 0.474 100 A N -0.136 122.700 122.820 0.025 0.000 1.897 100 A HA 0.076 nan 4.320 nan 0.000 0.215 100 A C 0.456 178.055 177.584 0.024 0.000 1.181 100 A CA 1.386 53.436 52.037 0.023 0.000 0.620 100 A CB 0.373 19.384 19.000 0.020 0.000 0.821 100 A HN 0.020 8.183 8.150 0.021 0.000 0.443 101 E N -0.141 120.079 120.200 0.032 0.000 2.102 101 E HA 0.095 nan 4.350 nan 0.000 0.263 101 E C -1.962 174.676 176.600 0.062 0.000 0.894 101 E CA -1.151 55.276 56.400 0.044 0.000 0.746 101 E CB 0.780 30.509 29.700 0.050 0.000 1.129 101 E HN 0.049 8.426 8.360 0.029 0.000 0.416 102 A N 4.307 127.185 122.820 0.095 0.000 2.310 102 A HA 0.345 nan 4.320 nan 0.000 0.299 102 A C -1.283 176.510 177.584 0.347 0.000 1.147 102 A CA -0.585 51.564 52.037 0.186 0.000 0.818 102 A CB 1.537 20.716 19.000 0.298 0.000 1.096 102 A HN 0.317 8.505 8.150 0.062 0.000 0.495 103 R N -1.413 119.277 120.500 0.317 0.000 2.739 103 R HA 0.750 nan 4.340 nan 0.000 0.271 103 R C -2.163 174.262 176.300 0.208 0.000 1.010 103 R CA -1.748 54.568 56.100 0.361 0.000 0.897 103 R CB 4.780 35.201 30.300 0.203 0.000 1.236 103 R HN 0.515 8.851 8.270 0.111 0.000 0.466 104 I N 1.270 121.956 120.570 0.194 0.000 2.410 104 I HA 0.352 nan 4.170 nan 0.000 0.286 104 I C -1.713 174.580 176.117 0.292 0.000 1.009 104 I CA -0.987 60.382 61.300 0.116 0.000 1.111 104 I CB 1.951 39.867 38.000 -0.140 0.000 1.262 104 I HN -0.096 8.314 8.210 0.333 0.000 0.443 105 N N 8.762 127.595 118.700 0.221 0.000 2.400 105 N HA 0.689 nan 4.740 nan 0.000 0.288 105 N C -1.451 174.200 175.510 0.235 0.000 1.024 105 N CA -1.066 52.119 53.050 0.226 0.000 0.894 105 N CB 2.611 41.181 38.487 0.140 0.000 1.173 105 N HN 0.315 8.793 8.380 0.163 0.000 0.487 106 T N -1.394 113.335 114.554 0.291 0.000 2.841 106 T HA 0.687 nan 4.350 nan 0.000 0.296 106 T C -1.425 173.408 174.700 0.221 0.000 1.166 106 T CA -1.402 60.858 62.100 0.267 0.000 1.007 106 T CB 3.321 72.424 68.868 0.392 0.000 1.253 106 T HN 0.553 8.991 8.240 0.330 0.000 0.511 107 Q N -0.456 119.415 119.800 0.119 0.000 2.375 107 Q HA 0.809 nan 4.340 nan 0.000 0.271 107 Q C -1.553 174.419 176.000 -0.047 0.000 1.074 107 Q CA -0.882 54.909 55.803 -0.020 0.000 0.808 107 Q CB 4.404 33.098 28.738 -0.073 0.000 1.327 107 Q HN 0.124 8.453 8.270 0.098 0.000 0.441 108 W N -1.834 119.315 121.300 -0.251 0.000 2.962 108 W HA 0.848 nan 4.660 nan 0.000 0.341 108 W C -2.659 173.647 176.519 -0.355 0.000 1.155 108 W CA -2.373 54.680 57.345 -0.487 0.000 1.165 108 W CB 3.185 32.067 29.460 -0.963 0.000 1.435 108 W HN 0.754 8.468 8.180 -0.605 0.103 0.546 109 L N -0.322 120.945 121.223 0.073 0.000 2.381 109 L HA 0.693 nan 4.340 nan 0.000 0.274 109 L C -2.030 174.880 176.870 0.068 0.000 0.988 109 L CA -1.050 53.833 54.840 0.071 0.000 0.824 109 L CB 2.501 44.543 42.059 -0.029 0.000 1.263 109 L HN 0.146 8.327 8.230 -0.082 0.000 0.410 110 L N 5.166 126.470 121.223 0.134 0.000 2.316 110 L HA 0.608 nan 4.340 nan 0.000 0.280 110 L C -1.852 175.032 176.870 0.025 0.000 1.006 110 L CA -1.239 53.616 54.840 0.026 0.000 0.836 110 L CB 2.864 44.912 42.059 -0.019 0.000 1.221 110 L HN 0.737 9.079 8.230 0.186 0.000 0.418 111 T N 9.066 123.628 114.554 0.013 0.000 2.795 111 T HA 0.499 nan 4.350 nan 0.000 0.282 111 T C -1.159 173.553 174.700 0.020 0.000 0.980 111 T CA -0.558 61.547 62.100 0.008 0.000 1.012 111 T CB 1.355 70.225 68.868 0.003 0.000 0.936 111 T HN 0.722 8.968 8.240 0.010 0.000 0.457 112 S N 5.235 120.937 115.700 0.003 0.000 2.549 112 S HA 0.576 nan 4.470 nan 0.000 0.297 112 S C -0.367 174.239 174.600 0.010 0.000 1.115 112 S CA -0.633 57.576 58.200 0.015 0.000 1.059 112 S CB 2.001 65.194 63.200 -0.012 0.000 1.046 112 S HN 0.046 8.346 8.310 -0.017 0.000 0.506 113 G N 2.045 110.864 108.800 0.031 0.000 2.361 113 G HA2 -0.010 nan 3.960 nan 0.000 0.260 113 G HA3 -0.010 nan 3.960 nan 0.000 0.260 113 G C -1.249 173.637 174.900 -0.023 0.000 1.261 113 G CA 0.530 45.635 45.100 0.009 0.000 0.897 113 G HN 0.069 8.400 8.290 0.068 0.000 0.499 114 T N -0.496 114.039 114.554 -0.032 0.000 2.831 114 T HA 0.358 nan 4.350 nan 0.000 0.287 114 T C -0.355 174.325 174.700 -0.033 0.000 1.070 114 T CA -0.943 61.129 62.100 -0.046 0.000 1.010 114 T CB 1.357 70.184 68.868 -0.068 0.000 1.264 114 T HN 0.108 8.334 8.240 -0.024 0.000 0.532 115 T N -2.391 112.145 114.554 -0.030 0.000 2.847 115 T HA 0.204 nan 4.350 nan 0.000 0.279 115 T C 1.476 176.176 174.700 0.000 0.000 0.984 115 T CA -1.117 60.975 62.100 -0.014 0.000 0.988 115 T CB 1.741 70.602 68.868 -0.012 0.000 1.040 115 T HN 0.077 8.294 8.240 -0.037 0.000 0.528 116 E N 0.966 121.174 120.200 0.013 0.000 2.130 116 E HA -0.354 nan 4.350 nan 0.000 0.196 116 E C 2.298 178.933 176.600 0.058 0.000 0.998 116 E CA 2.876 59.294 56.400 0.031 0.000 0.806 116 E CB -0.261 29.456 29.700 0.028 0.000 0.738 116 E HN 0.533 8.898 8.360 0.010 0.000 0.459 117 A N -1.709 121.147 122.820 0.059 0.000 2.019 117 A HA -0.148 nan 4.320 nan 0.000 0.219 117 A C 0.819 178.486 177.584 0.137 0.000 1.164 117 A CA 2.298 54.394 52.037 0.098 0.000 0.644 117 A CB -0.466 18.578 19.000 0.073 0.000 0.805 117 A HN 0.208 8.382 8.150 0.040 0.000 0.449 118 N N -3.908 114.816 118.700 0.040 0.000 2.238 118 N HA 0.161 nan 4.740 nan 0.000 0.222 118 N C 0.614 176.031 175.510 -0.156 0.000 1.133 118 N CA -0.798 52.205 53.050 -0.080 0.000 0.854 118 N CB 0.256 38.668 38.487 -0.124 0.000 1.041 118 N HN -0.546 7.823 8.380 0.017 0.021 0.510 119 A N 1.668 124.481 122.820 -0.012 0.000 1.978 119 A HA -0.183 nan 4.320 nan 0.000 0.220 119 A C 1.281 178.858 177.584 -0.010 0.000 1.170 119 A CA 3.526 55.557 52.037 -0.010 0.000 0.636 119 A CB -0.760 18.268 19.000 0.046 0.000 0.810 119 A HN -0.330 7.679 8.150 0.058 0.176 0.448 120 W N -4.525 116.772 121.300 -0.004 0.000 2.387 120 W HA -0.204 nan 4.660 nan 0.000 0.272 120 W C 0.312 176.827 176.519 -0.006 0.000 1.224 120 W CA 1.050 58.391 57.345 -0.006 0.000 1.210 120 W CB -0.788 28.668 29.460 -0.007 0.000 1.125 120 W HN -0.163 8.171 8.180 0.280 0.013 0.572 121 K N -1.025 118.938 120.400 -0.727 0.000 2.726 121 K HA 0.263 nan 4.320 nan 0.000 0.209 121 K C 0.710 177.103 176.600 -0.345 0.000 1.082 121 K CA -0.602 55.284 56.287 -0.668 0.000 1.081 121 K CB -0.158 31.632 32.500 -1.184 0.000 0.830 121 K HN -0.638 7.089 8.250 -0.811 0.036 0.470 122 S N 0.055 115.630 115.700 -0.209 0.000 2.470 122 S HA -0.084 nan 4.470 nan 0.000 0.225 122 S C -0.712 173.844 174.600 -0.074 0.000 1.006 122 S CA 2.105 60.232 58.200 -0.122 0.000 0.934 122 S CB 0.931 64.084 63.200 -0.078 0.000 0.778 122 S HN -0.304 7.832 8.310 -0.175 0.069 0.517 123 T N 3.210 117.729 114.554 -0.059 0.000 2.792 123 T HA 0.432 nan 4.350 nan 0.000 0.280 123 T C -1.225 173.464 174.700 -0.018 0.000 0.990 123 T CA -0.642 61.443 62.100 -0.025 0.000 0.960 123 T CB 1.703 70.561 68.868 -0.015 0.000 0.939 123 T HN -0.567 7.632 8.240 -0.067 0.000 0.439 124 L N 5.447 126.683 121.223 0.023 0.000 2.360 124 L HA 0.543 nan 4.340 nan 0.000 0.271 124 L C -1.532 175.349 176.870 0.019 0.000 1.057 124 L CA -0.716 54.151 54.840 0.045 0.000 0.803 124 L CB 2.583 44.733 42.059 0.153 0.000 1.207 124 L HN 0.474 8.730 8.230 0.043 0.000 0.445 125 V N 0.570 120.361 119.914 -0.206 0.000 3.007 125 V HA 0.750 nan 4.120 nan 0.000 0.311 125 V C -1.852 173.608 176.094 -1.056 0.000 1.120 125 V CA -2.071 59.940 62.300 -0.483 0.000 0.980 125 V CB 3.557 35.212 31.823 -0.281 0.000 1.033 125 V HN -0.022 8.047 8.190 -0.202 0.000 0.429 126 G N 3.203 111.019 108.800 -1.639 0.000 2.490 126 G HA2 0.266 nan 3.960 nan 0.000 0.308 126 G HA3 0.266 nan 3.960 nan 0.000 0.308 126 G C -3.659 170.458 174.900 -1.304 0.000 1.286 126 G CA 0.598 44.702 45.100 -1.660 0.000 0.825 126 G HN 0.156 7.575 8.290 -1.451 0.000 0.479 127 H N -4.370 114.298 119.070 -0.670 0.000 2.996 127 H HA 0.663 nan 4.556 nan 0.000 0.368 127 H C -1.941 173.470 175.328 0.139 0.000 1.185 127 H CA -1.782 54.140 56.048 -0.211 0.000 1.160 127 H CB 3.507 33.189 29.762 -0.133 0.000 1.820 127 H HN 0.023 7.724 8.280 -0.965 0.000 0.547 128 D N 0.463 121.076 120.400 0.354 0.000 2.857 128 D HA 0.385 nan 4.640 nan 0.000 0.227 128 D C -1.684 174.723 176.300 0.179 0.000 1.192 128 D CA -0.353 53.799 54.000 0.253 0.000 0.857 128 D CB 4.325 45.314 40.800 0.314 0.000 1.645 128 D HN 0.021 8.631 8.370 0.400 0.000 0.482 129 T N 3.076 117.640 114.554 0.017 0.000 2.824 129 T HA 0.714 nan 4.350 nan 0.000 0.282 129 T C -1.607 173.088 174.700 -0.008 0.000 0.993 129 T CA -0.617 61.554 62.100 0.119 0.000 0.967 129 T CB 1.774 70.728 68.868 0.143 0.000 0.960 129 T HN 0.191 8.689 8.240 -0.064 -0.297 0.441 130 F N 5.155 125.252 119.950 0.245 0.000 2.444 130 F HA 0.494 nan 4.527 nan 0.000 0.342 130 F C -0.625 175.363 175.800 0.314 0.000 1.121 130 F CA -1.530 56.645 58.000 0.292 0.000 0.997 130 F CB 2.428 41.612 39.000 0.306 0.000 1.130 130 F HN 0.546 9.174 8.300 0.546 0.000 0.454 131 T N 5.898 120.534 114.554 0.137 0.000 2.829 131 T HA 0.406 nan 4.350 nan 0.000 0.282 131 T C -1.533 172.805 174.700 -0.603 0.000 0.990 131 T CA -0.757 61.245 62.100 -0.163 0.000 1.028 131 T CB 1.415 70.152 68.868 -0.219 0.000 0.951 131 T HN 0.647 8.861 8.240 -0.043 0.000 0.460 132 K N 5.599 125.646 120.400 -0.590 0.000 2.144 132 K HA 0.437 nan 4.320 nan 0.000 0.270 132 K C -0.869 175.399 176.600 -0.554 0.000 1.005 132 K CA -0.032 55.629 56.287 -1.044 0.000 0.932 132 K CB 1.010 32.610 32.500 -1.500 0.000 1.021 132 K HN 0.043 8.092 8.250 -0.335 0.000 0.462 133 V N 4.707 124.378 119.914 -0.404 0.000 3.426 133 V HA 0.265 nan 4.120 nan 0.000 0.279 133 V C -1.198 174.821 176.094 -0.125 0.000 1.544 133 V CA 0.037 62.283 62.300 -0.090 0.000 1.017 133 V CB 1.531 33.499 31.823 0.242 0.000 0.821 133 V HN 0.564 8.426 8.190 -0.547 0.000 0.432 134 K N -0.593 119.670 120.400 -0.228 0.000 2.578 134 K HA 0.453 nan 4.320 nan 0.000 0.269 134 K C -2.731 173.722 176.600 -0.244 0.000 0.941 134 K CA -2.038 54.141 56.287 -0.180 0.000 0.847 134 K CB 2.672 35.095 32.500 -0.129 0.000 1.397 134 K HN -0.485 7.544 8.250 -0.369 0.000 0.422 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.002 63.100 -0.164 0.000 0.800 135 P CB 0.000 31.627 31.700 -0.122 0.000 0.726