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 2gux_1_A DATA FIRST_RESID -4 DATA SEQUENCE LVPRGSLTHR KFGGSGGSPF SGLSSIAVRS GSYLDAIIID GVHHGGSGGN DATA SEQUENCE LSPTFTFGSG EYISNXTIRS GDYIDNISFE TNXGRRFGPY GGSGGSANTL DATA SEQUENCE SNVKVIQING SAGDYLDSLD IYYEQY 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.860 176.870 -0.017 0.000 1.165 -4 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 -4 L CB 0.000 nan 42.059 nan 0.000 0.961 -3 V N -0.313 119.591 119.914 -0.016 0.000 3.002 -3 V HA 0.619 4.738 4.120 -0.002 0.000 0.259 -3 V C -2.451 173.634 176.094 -0.014 0.000 1.748 -3 V CA -0.597 61.695 62.300 -0.014 0.000 0.954 -3 V CB 2.519 34.332 31.823 -0.016 0.000 1.323 -3 V HN 0.651 nan 8.190 nan 0.000 0.458 -2 P HA 0.292 nan 4.420 nan 0.000 0.270 -2 P C -0.674 176.617 177.300 -0.014 0.000 1.223 -2 P CA -0.354 62.739 63.100 -0.012 0.000 0.785 -2 P CB 0.309 32.003 31.700 -0.009 0.000 0.923 -1 R N 1.232 121.723 120.500 -0.015 0.000 2.442 -1 R HA 0.298 4.637 4.340 -0.002 0.000 0.291 -1 R C 0.880 177.170 176.300 -0.017 0.000 1.069 -1 R CA 0.812 56.901 56.100 -0.018 0.000 1.022 -1 R CB -0.532 29.758 30.300 -0.017 0.000 0.976 -1 R HN 0.829 nan 8.270 nan 0.000 0.443 0 G N 2.658 111.447 108.800 -0.019 0.000 2.179 0 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.257 0 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.257 0 G C 0.636 175.529 174.900 -0.011 0.000 1.010 0 G CA 0.859 45.950 45.100 -0.016 0.000 0.736 0 G HN 0.763 nan 8.290 nan 0.000 0.513 1 S N -1.691 114.003 115.700 -0.009 0.000 2.496 1 S HA 0.403 4.872 4.470 -0.002 0.000 0.224 1 S C 0.888 175.492 174.600 0.006 0.000 0.996 1 S CA 0.943 59.142 58.200 -0.003 0.000 0.927 1 S CB 0.355 63.553 63.200 -0.003 0.000 0.774 1 S HN 1.236 nan 8.310 nan 0.000 0.524 2 L N 1.613 122.839 121.223 0.005 0.000 2.298 2 L HA 0.752 5.091 4.340 -0.002 0.000 0.284 2 L C -0.354 176.528 176.870 0.019 0.000 1.013 2 L CA 0.376 55.227 54.840 0.019 0.000 0.824 2 L CB 1.559 43.633 42.059 0.025 0.000 1.221 2 L HN 0.221 nan 8.230 nan 0.000 0.418 3 T N 2.800 117.376 114.554 0.038 0.000 2.671 3 T HA 0.679 5.028 4.350 -0.002 0.000 0.300 3 T C -1.636 173.149 174.700 0.141 0.000 1.238 3 T CA -0.036 62.105 62.100 0.067 0.000 1.020 3 T CB 0.810 69.683 68.868 0.008 0.000 1.503 3 T HN 0.925 nan 8.240 nan 0.000 0.497 4 H N -0.517 118.529 119.070 -0.040 0.000 3.008 4 H HA 0.841 5.396 4.556 -0.002 0.000 0.354 4 H C -0.861 174.436 175.328 -0.051 0.000 1.252 4 H CA -1.131 54.897 56.048 -0.033 0.000 1.117 4 H CB 1.512 31.248 29.762 -0.044 0.000 1.857 4 H HN 0.654 nan 8.280 nan 0.000 0.547 5 R N 1.587 122.026 120.500 -0.101 0.000 2.604 5 R HA 0.340 4.679 4.340 -0.002 0.000 0.281 5 R C -1.597 174.558 176.300 -0.242 0.000 1.020 5 R CA -1.032 54.896 56.100 -0.287 0.000 0.899 5 R CB 1.916 32.032 30.300 -0.306 0.000 1.205 5 R HN 0.801 nan 8.270 nan 0.000 0.450 6 K N 3.878 124.055 120.400 -0.371 0.000 2.156 6 K HA 0.389 4.708 4.320 -0.002 0.000 0.271 6 K C -1.531 174.799 176.600 -0.449 0.000 0.995 6 K CA -0.328 55.830 56.287 -0.215 0.000 0.890 6 K CB 0.735 33.164 32.500 -0.119 0.000 1.073 6 K HN 0.324 nan 8.250 nan 0.000 0.454 7 F N 1.909 121.851 119.950 -0.013 0.000 2.551 7 F HA 0.606 5.132 4.527 -0.001 0.000 0.316 7 F C 0.739 176.538 175.800 -0.001 0.000 1.089 7 F CA 0.213 58.208 58.000 -0.008 0.000 0.915 7 F CB 2.286 41.286 39.000 -0.001 0.000 1.186 7 F HN 0.862 nan 8.300 nan 0.000 0.456 8 G N 0.799 109.691 108.800 0.152 0.000 2.500 8 G HA2 0.344 4.303 3.960 -0.002 0.000 0.209 8 G HA3 0.344 4.303 3.960 -0.002 0.000 0.209 8 G C -0.322 174.609 174.900 0.051 0.000 1.283 8 G CA -0.487 44.674 45.100 0.101 0.000 0.960 8 G HN 1.213 nan 8.290 nan 0.000 0.528 9 G N -2.008 106.819 108.800 0.045 0.000 3.008 9 G HA2 0.727 4.686 3.960 -0.002 0.000 0.181 9 G HA3 0.727 4.686 3.960 -0.002 0.000 0.181 9 G C 1.233 176.147 174.900 0.023 0.000 1.309 9 G CA 1.090 46.206 45.100 0.028 0.000 1.009 9 G HN 1.972 nan 8.290 nan 0.000 0.584 10 S N -1.165 114.547 115.700 0.020 0.000 2.524 10 S HA 0.326 4.795 4.470 -0.002 0.000 0.215 10 S C 1.272 175.886 174.600 0.023 0.000 0.986 10 S CA 0.388 58.598 58.200 0.016 0.000 0.911 10 S CB 0.170 63.376 63.200 0.011 0.000 0.805 10 S HN 0.870 nan 8.310 nan 0.000 0.501 11 G N 0.718 109.536 108.800 0.030 0.000 2.667 11 G HA2 0.490 4.449 3.960 -0.002 0.000 0.250 11 G HA3 0.490 4.449 3.960 -0.002 0.000 0.250 11 G C 0.627 175.556 174.900 0.048 0.000 1.212 11 G CA 0.078 45.200 45.100 0.037 0.000 0.874 11 G HN 1.258 nan 8.290 nan 0.000 0.561 12 G N -1.023 107.809 108.800 0.053 0.000 2.782 12 G HA2 0.128 4.087 3.960 -0.002 0.000 0.228 12 G HA3 0.128 4.087 3.960 -0.002 0.000 0.228 12 G C -0.070 174.875 174.900 0.074 0.000 1.372 12 G CA -0.020 45.123 45.100 0.071 0.000 0.862 12 G HN 1.488 nan 8.290 nan 0.000 0.547 13 S N 1.512 117.273 115.700 0.101 0.000 2.475 13 S HA 0.671 5.140 4.470 -0.002 0.000 0.298 13 S C -2.057 172.622 174.600 0.132 0.000 1.119 13 S CA -0.760 57.501 58.200 0.101 0.000 1.085 13 S CB 1.694 64.957 63.200 0.104 0.000 1.028 13 S HN 0.752 nan 8.310 nan 0.000 0.489 14 P HA 0.271 nan 4.420 nan 0.000 0.265 14 P C -0.817 176.540 177.300 0.095 0.000 1.187 14 P CA 0.027 63.126 63.100 -0.003 0.000 0.766 14 P CB 0.089 31.791 31.700 0.003 0.000 0.820 15 F N -1.334 118.646 119.950 0.050 0.000 2.662 15 F HA 0.751 5.277 4.527 -0.001 0.000 0.312 15 F C -0.687 175.135 175.800 0.037 0.000 1.113 15 F CA -1.214 56.818 58.000 0.053 0.000 0.951 15 F CB 1.139 40.167 39.000 0.048 0.000 1.344 15 F HN 0.194 nan 8.300 nan 0.000 0.462 16 S N -0.248 115.607 115.700 0.259 0.000 2.568 16 S HA 0.563 5.032 4.470 -0.002 0.000 0.302 16 S C 0.921 175.699 174.600 0.297 0.000 1.082 16 S CA -0.086 58.200 58.200 0.142 0.000 1.009 16 S CB 1.332 64.535 63.200 0.004 0.000 1.069 16 S HN 1.257 nan 8.310 nan 0.000 0.500 17 G N 1.917 110.848 108.800 0.218 0.000 2.470 17 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.220 17 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.220 17 G C 0.458 175.424 174.900 0.109 0.000 1.121 17 G CA 0.491 45.690 45.100 0.166 0.000 0.766 17 G HN 0.551 nan 8.290 nan 0.000 0.553 18 L N 1.320 122.581 121.223 0.063 0.000 2.328 18 L HA 0.543 4.882 4.340 -0.002 0.000 0.280 18 L C 0.983 177.936 176.870 0.138 0.000 1.111 18 L CA -0.084 54.786 54.840 0.049 0.000 0.909 18 L CB 0.926 42.940 42.059 -0.075 0.000 1.277 18 L HN -0.080 nan 8.230 nan 0.000 0.433 19 S N 0.741 116.583 115.700 0.237 0.000 2.475 19 S HA 0.237 4.706 4.470 -0.002 0.000 0.224 19 S C 0.389 175.236 174.600 0.411 0.000 1.042 19 S CA 0.469 58.855 58.200 0.310 0.000 0.935 19 S CB 0.139 63.450 63.200 0.186 0.000 0.801 19 S HN 0.767 nan 8.310 nan 0.000 0.509 20 S N 0.032 115.928 115.700 0.327 0.000 2.565 20 S HA 0.727 5.196 4.470 -0.002 0.000 0.269 20 S C -1.465 173.245 174.600 0.183 0.000 1.153 20 S CA -0.936 57.392 58.200 0.213 0.000 0.835 20 S CB 1.175 64.440 63.200 0.108 0.000 1.122 20 S HN 0.162 nan 8.310 nan 0.000 0.462 21 I N 0.867 121.493 120.570 0.092 0.000 2.656 21 I HA 0.785 4.954 4.170 -0.002 0.000 0.292 21 I C -0.316 175.788 176.117 -0.022 0.000 1.144 21 I CA -0.806 60.506 61.300 0.020 0.000 1.038 21 I CB 2.070 40.033 38.000 -0.062 0.000 1.244 21 I HN 1.093 nan 8.210 nan 0.000 0.420 22 A N 4.754 127.612 122.820 0.064 0.000 2.569 22 A HA 0.958 5.277 4.320 -0.002 0.000 0.290 22 A C -1.213 176.472 177.584 0.167 0.000 1.136 22 A CA -0.648 51.496 52.037 0.178 0.000 0.710 22 A CB 2.188 21.258 19.000 0.116 0.000 1.303 22 A HN 0.732 nan 8.150 nan 0.000 0.413 23 V N -1.967 118.035 119.914 0.148 0.000 3.078 23 V HA 0.809 4.928 4.120 -0.002 0.000 0.311 23 V C -0.779 175.284 176.094 -0.051 0.000 1.138 23 V CA -1.090 61.249 62.300 0.065 0.000 1.007 23 V CB 1.905 33.818 31.823 0.150 0.000 1.045 23 V HN 0.921 nan 8.190 nan 0.000 0.432 24 R N 1.803 122.283 120.500 -0.034 0.000 2.460 24 R HA 0.838 5.177 4.340 -0.002 0.000 0.303 24 R C -0.586 175.717 176.300 0.004 0.000 0.968 24 R CA -0.114 55.965 56.100 -0.035 0.000 0.889 24 R CB 1.950 32.243 30.300 -0.012 0.000 1.123 24 R HN 1.152 nan 8.270 nan 0.000 0.455 25 S N 0.117 115.822 115.700 0.007 0.000 2.550 25 S HA 0.719 5.188 4.470 -0.002 0.000 0.270 25 S C -0.346 174.308 174.600 0.090 0.000 1.145 25 S CA -0.570 57.676 58.200 0.078 0.000 0.852 25 S CB 2.265 65.525 63.200 0.100 0.000 1.119 25 S HN 0.675 nan 8.310 nan 0.000 0.465 26 G N 1.030 109.915 108.800 0.142 0.000 3.259 26 G HA2 0.444 4.403 3.960 -0.002 0.000 0.193 26 G HA3 0.444 4.403 3.960 -0.002 0.000 0.193 26 G C 0.872 175.849 174.900 0.127 0.000 1.457 26 G CA 0.177 45.355 45.100 0.130 0.000 0.771 26 G HN 1.353 nan 8.290 nan 0.000 0.765 27 S N -0.959 114.832 115.700 0.152 0.000 2.496 27 S HA 0.295 4.764 4.470 -0.002 0.000 0.224 27 S C 0.317 174.911 174.600 -0.010 0.000 0.996 27 S CA 0.411 58.654 58.200 0.072 0.000 0.927 27 S CB -0.249 62.996 63.200 0.075 0.000 0.774 27 S HN 0.302 nan 8.310 nan 0.000 0.524 28 Y N -0.113 120.225 120.300 0.063 0.000 2.659 28 Y HA 0.647 5.196 4.550 -0.002 0.000 0.333 28 Y C -0.321 175.675 175.900 0.160 0.000 1.064 28 Y CA -1.681 56.469 58.100 0.085 0.000 1.141 28 Y CB 0.642 39.100 38.460 -0.004 0.000 1.316 28 Y HN -0.051 nan 8.280 nan 0.000 0.509 29 L N 1.583 123.026 121.223 0.367 0.000 2.315 29 L HA 0.198 4.537 4.340 -0.002 0.000 0.283 29 L C 0.204 177.275 176.870 0.335 0.000 1.089 29 L CA 0.547 55.563 54.840 0.294 0.000 0.833 29 L CB 0.478 42.684 42.059 0.246 0.000 1.170 29 L HN 0.653 nan 8.230 nan 0.000 0.442 30 D N 1.993 122.500 120.400 0.179 0.000 2.137 30 D HA 0.215 4.854 4.640 -0.002 0.000 0.202 30 D C 0.255 176.543 176.300 -0.019 0.000 0.970 30 D CA 1.096 55.069 54.000 -0.046 0.000 0.837 30 D CB 0.295 40.998 40.800 -0.161 0.000 0.981 30 D HN 0.578 nan 8.370 nan 0.000 0.475 31 A N -0.370 122.455 122.820 0.007 0.000 2.604 31 A HA 0.604 4.923 4.320 -0.002 0.000 0.295 31 A C -1.739 175.827 177.584 -0.030 0.000 1.067 31 A CA -0.644 51.354 52.037 -0.065 0.000 0.683 31 A CB 0.991 19.813 19.000 -0.296 0.000 1.281 31 A HN 0.109 nan 8.150 nan 0.000 0.407 32 I N 0.819 121.384 120.570 -0.010 0.000 2.603 32 I HA 0.751 4.920 4.170 -0.002 0.000 0.300 32 I C -1.622 174.489 176.117 -0.010 0.000 1.017 32 I CA -1.404 59.923 61.300 0.046 0.000 1.098 32 I CB 1.591 39.668 38.000 0.128 0.000 1.279 32 I HN 0.540 nan 8.210 nan 0.000 0.437 33 I N 7.776 128.350 120.570 0.007 0.000 2.439 33 I HA 0.398 4.567 4.170 -0.002 0.000 0.285 33 I C -0.803 175.354 176.117 0.068 0.000 1.021 33 I CA -0.044 61.241 61.300 -0.024 0.000 1.091 33 I CB 1.610 39.586 38.000 -0.040 0.000 1.242 33 I HN 0.330 nan 8.210 nan 0.000 0.439 34 I N 5.775 126.412 120.570 0.112 0.000 2.382 34 I HA 0.327 4.496 4.170 -0.002 0.000 0.286 34 I C -0.435 175.753 176.117 0.118 0.000 1.002 34 I CA -0.437 60.953 61.300 0.150 0.000 1.135 34 I CB 1.259 39.384 38.000 0.208 0.000 1.288 34 I HN 0.561 nan 8.210 nan 0.000 0.448 35 D N 5.191 125.658 120.400 0.111 0.000 2.811 35 D HA -0.206 4.433 4.640 -0.002 0.000 0.231 35 D C 1.131 177.465 176.300 0.057 0.000 1.157 35 D CA 1.772 55.826 54.000 0.090 0.000 0.716 35 D CB -1.121 39.733 40.800 0.090 0.000 1.077 35 D HN 1.114 nan 8.370 nan 0.000 0.428 36 G N -2.576 106.252 108.800 0.046 0.000 2.199 36 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.254 36 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.254 36 G C 0.353 175.255 174.900 0.004 0.000 0.982 36 G CA 0.116 45.233 45.100 0.028 0.000 0.632 36 G HN 0.709 nan 8.290 nan 0.000 0.529 37 V N 1.434 121.335 119.914 -0.022 0.000 2.432 37 V HA 0.472 4.591 4.120 -0.002 0.000 0.271 37 V C 0.644 176.554 176.094 -0.306 0.000 1.046 37 V CA -0.586 61.642 62.300 -0.120 0.000 0.945 37 V CB 1.183 32.952 31.823 -0.090 0.000 0.992 37 V HN 0.446 nan 8.190 nan 0.000 0.471 38 H N 4.766 123.631 119.070 -0.342 0.000 2.722 38 H HA 0.317 4.872 4.556 -0.001 0.000 0.328 38 H C -0.340 174.690 175.328 -0.497 0.000 1.067 38 H CA 0.037 55.907 56.048 -0.297 0.000 1.447 38 H CB 0.298 29.973 29.762 -0.145 0.000 1.469 38 H HN 0.697 nan 8.280 nan 0.000 0.544 39 H N 4.271 123.229 119.070 -0.187 0.000 2.953 39 H HA 0.415 4.970 4.556 -0.001 0.000 0.290 39 H C 0.415 175.705 175.328 -0.065 0.000 1.113 39 H CA 0.103 56.130 56.048 -0.034 0.000 1.454 39 H CB 0.911 30.672 29.762 -0.002 0.000 1.525 39 H HN 1.044 nan 8.280 nan 0.000 0.505 40 G N 1.285 110.179 108.800 0.157 0.000 2.270 40 G HA2 0.118 4.078 3.960 -0.002 0.000 0.268 40 G HA3 0.118 4.078 3.960 -0.002 0.000 0.268 40 G C -0.211 174.809 174.900 0.200 0.000 1.312 40 G CA -0.428 44.745 45.100 0.121 0.000 1.050 40 G HN 0.717 nan 8.290 nan 0.000 0.474 41 G N -1.277 107.566 108.800 0.072 0.000 2.532 41 G HA2 0.626 4.585 3.960 -0.002 0.000 0.291 41 G HA3 0.626 4.585 3.960 -0.002 0.000 0.291 41 G C 1.043 175.997 174.900 0.089 0.000 1.349 41 G CA 1.075 46.178 45.100 0.006 0.000 1.038 41 G HN 1.867 nan 8.290 nan 0.000 0.518 42 S N -1.286 114.393 115.700 -0.035 0.000 2.602 42 S HA 0.389 4.858 4.470 -0.002 0.000 0.240 42 S C 0.992 175.559 174.600 -0.054 0.000 0.992 42 S CA 0.095 58.281 58.200 -0.024 0.000 0.971 42 S CB 0.318 63.474 63.200 -0.072 0.000 0.855 42 S HN 0.859 nan 8.310 nan 0.000 0.481 43 G N 0.520 109.246 108.800 -0.123 0.000 2.616 43 G HA2 0.555 4.514 3.960 -0.002 0.000 0.268 43 G HA3 0.555 4.514 3.960 -0.002 0.000 0.268 43 G C 0.691 175.559 174.900 -0.053 0.000 1.213 43 G CA 0.014 45.050 45.100 -0.106 0.000 0.926 43 G HN 1.186 nan 8.290 nan 0.000 0.523 44 G N -0.312 108.484 108.800 -0.007 0.000 2.645 44 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.246 44 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.246 44 G C -0.250 174.654 174.900 0.005 0.000 1.322 44 G CA 0.153 45.265 45.100 0.020 0.000 0.898 44 G HN 1.006 nan 8.290 nan 0.000 0.573 45 N N -0.787 117.913 118.700 0.000 0.000 2.342 45 N HA 0.531 5.270 4.740 -0.002 0.000 0.293 45 N C -0.425 175.049 175.510 -0.060 0.000 1.026 45 N CA -0.775 52.263 53.050 -0.019 0.000 0.857 45 N CB 2.031 40.512 38.487 -0.010 0.000 1.256 45 N HN 0.627 nan 8.380 nan 0.000 0.484 46 L N 2.615 123.808 121.223 -0.052 0.000 2.361 46 L HA 0.273 4.612 4.340 -0.002 0.000 0.278 46 L C 0.382 177.174 176.870 -0.129 0.000 1.113 46 L CA 0.108 54.907 54.840 -0.068 0.000 0.849 46 L CB 0.029 42.076 42.059 -0.020 0.000 1.155 46 L HN 0.690 nan 8.230 nan 0.000 0.452 47 S N 5.551 121.105 115.700 -0.242 0.000 2.600 47 S HA 0.555 5.024 4.470 -0.002 0.000 0.265 47 S C -2.319 172.238 174.600 -0.071 0.000 1.325 47 S CA -1.023 56.967 58.200 -0.351 0.000 1.002 47 S CB 0.105 62.802 63.200 -0.838 0.000 0.921 47 S HN 0.606 nan 8.310 nan 0.000 0.554 48 P HA 0.190 nan 4.420 nan 0.000 0.269 48 P C -0.534 176.889 177.300 0.204 0.000 1.215 48 P CA -0.123 63.039 63.100 0.104 0.000 0.780 48 P CB 0.079 31.856 31.700 0.128 0.000 0.898 49 T N 2.747 117.387 114.554 0.143 0.000 2.814 49 T HA 0.206 4.555 4.350 -0.002 0.000 0.297 49 T C -0.259 174.529 174.700 0.147 0.000 0.956 49 T CA 0.187 62.372 62.100 0.142 0.000 1.123 49 T CB -0.414 68.494 68.868 0.067 0.000 0.902 49 T HN 0.150 nan 8.240 nan 0.000 0.528 50 F N 3.713 123.658 119.950 -0.009 0.000 2.404 50 F HA 0.339 4.865 4.527 -0.001 0.000 0.358 50 F C 0.414 176.046 175.800 -0.279 0.000 1.120 50 F CA -0.505 57.418 58.000 -0.129 0.000 1.144 50 F CB 0.601 39.480 39.000 -0.203 0.000 1.133 50 F HN 0.376 nan 8.300 nan 0.000 0.495 51 T N 7.352 121.655 114.554 -0.419 0.000 2.758 51 T HA 0.352 4.701 4.350 -0.002 0.000 0.285 51 T C -0.519 173.986 174.700 -0.326 0.000 0.981 51 T CA -0.230 61.723 62.100 -0.245 0.000 0.965 51 T CB 0.099 68.897 68.868 -0.117 0.000 0.927 51 T HN 0.233 nan 8.240 nan 0.000 0.448 52 F N 2.197 122.224 119.950 0.130 0.000 2.504 52 F HA 0.405 4.932 4.527 -0.001 0.000 0.369 52 F C 1.628 177.473 175.800 0.075 0.000 1.082 52 F CA -0.424 57.670 58.000 0.157 0.000 1.216 52 F CB 0.215 39.338 39.000 0.204 0.000 1.108 52 F HN 0.648 nan 8.300 nan 0.000 0.554 53 G N 1.555 110.472 108.800 0.194 0.000 2.690 53 G HA2 0.104 4.063 3.960 -0.002 0.000 0.239 53 G HA3 0.104 4.063 3.960 -0.002 0.000 0.239 53 G C -0.035 174.975 174.900 0.182 0.000 1.233 53 G CA -0.701 44.485 45.100 0.143 0.000 0.847 53 G HN 0.675 nan 8.290 nan 0.000 0.588 54 S N -0.195 115.588 115.700 0.139 0.000 2.546 54 S HA 0.374 4.843 4.470 -0.002 0.000 0.290 54 S C 1.648 176.319 174.600 0.120 0.000 1.262 54 S CA 1.132 59.413 58.200 0.135 0.000 1.083 54 S CB -0.291 62.976 63.200 0.112 0.000 0.859 54 S HN 2.249 nan 8.310 nan 0.000 0.495 55 G N 3.199 112.078 108.800 0.132 0.000 2.162 55 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.260 55 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.260 55 G C -0.111 174.853 174.900 0.108 0.000 0.976 55 G CA 0.544 45.728 45.100 0.139 0.000 0.655 55 G HN 0.815 nan 8.290 nan 0.000 0.533 56 E N -0.051 120.229 120.200 0.133 0.000 2.191 56 E HA 0.674 5.023 4.350 -0.002 0.000 0.278 56 E C -0.194 176.508 176.600 0.169 0.000 0.972 56 E CA -1.214 55.242 56.400 0.093 0.000 0.804 56 E CB 0.759 30.602 29.700 0.239 0.000 1.110 56 E HN 0.649 nan 8.360 nan 0.000 0.394 57 Y N 1.009 121.386 120.300 0.127 0.000 2.638 57 Y HA 0.452 5.002 4.550 -0.001 0.000 0.335 57 Y C -0.969 174.916 175.900 -0.026 0.000 1.155 57 Y CA -1.416 56.608 58.100 -0.128 0.000 1.046 57 Y CB 0.326 38.696 38.460 -0.151 0.000 1.303 57 Y HN 0.325 nan 8.280 nan 0.000 0.460 58 I N 2.747 123.331 120.570 0.024 0.000 2.587 58 I HA 0.083 4.252 4.170 -0.002 0.000 0.284 58 I C 0.735 176.966 176.117 0.191 0.000 1.134 58 I CA 0.610 61.902 61.300 -0.013 0.000 1.410 58 I CB 1.096 38.886 38.000 -0.350 0.000 1.392 58 I HN 0.850 nan 8.210 nan 0.000 0.545 59 S N 3.484 119.299 115.700 0.192 0.000 2.512 59 S HA 0.194 4.663 4.470 -0.002 0.000 0.216 59 S C 0.301 174.976 174.600 0.126 0.000 1.006 59 S CA -0.380 57.958 58.200 0.230 0.000 0.915 59 S CB 0.083 63.410 63.200 0.213 0.000 0.824 59 S HN 0.780 nan 8.310 nan 0.000 0.497 63 I N 2.480 123.069 120.570 0.033 0.000 2.406 63 I HA 0.534 4.703 4.170 -0.002 0.000 0.290 63 I C 0.215 176.347 176.117 0.025 0.000 0.999 63 I CA -0.818 60.508 61.300 0.044 0.000 1.124 63 I CB 1.977 40.004 38.000 0.046 0.000 1.289 63 I HN 0.308 nan 8.210 nan 0.000 0.441 64 R N 4.919 125.434 120.500 0.025 0.000 2.294 64 R HA 0.660 4.999 4.340 -0.002 0.000 0.319 64 R C -0.745 175.568 176.300 0.023 0.000 0.984 64 R CA -0.121 55.985 56.100 0.009 0.000 0.861 64 R CB 1.301 31.593 30.300 -0.014 0.000 1.104 64 R HN 0.855 nan 8.270 nan 0.000 0.451 65 S N 1.705 117.419 115.700 0.022 0.000 2.596 65 S HA 0.771 5.240 4.470 -0.002 0.000 0.270 65 S C -0.361 174.265 174.600 0.043 0.000 1.155 65 S CA -0.343 57.885 58.200 0.047 0.000 0.827 65 S CB 2.077 65.310 63.200 0.054 0.000 1.130 65 S HN 0.680 nan 8.310 nan 0.000 0.467 66 G N 0.307 109.151 108.800 0.072 0.000 3.385 66 G HA2 0.359 4.318 3.960 -0.002 0.000 0.179 66 G HA3 0.359 4.318 3.960 -0.002 0.000 0.179 66 G C -0.564 174.366 174.900 0.050 0.000 1.433 66 G CA -0.086 45.051 45.100 0.062 0.000 1.086 66 G HN 0.581 nan 8.290 nan 0.000 0.763 67 D N -0.271 120.172 120.400 0.071 0.000 2.347 67 D HA 0.241 4.880 4.640 -0.002 0.000 0.213 67 D C -0.373 175.804 176.300 -0.205 0.000 0.985 67 D CA 0.639 54.610 54.000 -0.048 0.000 0.879 67 D CB 0.293 41.078 40.800 -0.025 0.000 0.919 67 D HN 0.198 nan 8.370 nan 0.000 0.526 68 Y N -0.456 119.915 120.300 0.117 0.000 2.634 68 Y HA 0.335 4.884 4.550 -0.001 0.000 0.340 68 Y C 0.122 176.108 175.900 0.143 0.000 1.058 68 Y CA -1.356 56.841 58.100 0.160 0.000 1.081 68 Y CB 1.339 39.963 38.460 0.273 0.000 1.295 68 Y HN -0.312 nan 8.280 nan 0.000 0.487 69 I N 1.920 122.689 120.570 0.331 0.000 2.436 69 I HA 0.053 4.222 4.170 -0.002 0.000 0.289 69 I C -0.081 176.174 176.117 0.230 0.000 1.083 69 I CA 0.084 61.521 61.300 0.229 0.000 1.372 69 I CB 0.523 38.645 38.000 0.203 0.000 1.408 69 I HN 0.769 nan 8.210 nan 0.000 0.516 70 D N 3.835 124.296 120.400 0.102 0.000 2.324 70 D HA 0.057 4.696 4.640 -0.002 0.000 0.212 70 D C 0.606 176.906 176.300 0.001 0.000 0.984 70 D CA 0.663 54.643 54.000 -0.034 0.000 0.885 70 D CB 0.493 41.192 40.800 -0.168 0.000 0.996 70 D HN 0.452 nan 8.370 nan 0.000 0.505 71 N N 0.137 118.863 118.700 0.043 0.000 2.504 71 N HA 0.337 5.077 4.740 -0.002 0.000 0.268 71 N C -1.938 173.627 175.510 0.090 0.000 1.184 71 N CA -0.382 52.701 53.050 0.054 0.000 0.875 71 N CB 1.739 40.228 38.487 0.003 0.000 1.630 71 N HN -0.153 nan 8.380 nan 0.000 0.486 72 I N 1.601 122.247 120.570 0.127 0.000 2.533 72 I HA 0.364 4.533 4.170 -0.002 0.000 0.290 72 I C -0.374 175.827 176.117 0.139 0.000 1.056 72 I CA -0.537 60.873 61.300 0.182 0.000 1.057 72 I CB 2.039 40.220 38.000 0.302 0.000 1.240 72 I HN 0.605 nan 8.210 nan 0.000 0.423 73 S N 5.417 121.197 115.700 0.133 0.000 2.579 73 S HA 0.867 5.336 4.470 -0.002 0.000 0.272 73 S C -1.012 173.701 174.600 0.188 0.000 1.141 73 S CA -0.675 57.554 58.200 0.048 0.000 0.843 73 S CB 2.481 65.623 63.200 -0.096 0.000 1.122 73 S HN 0.574 nan 8.310 nan 0.000 0.468 74 F N -0.970 119.040 119.950 0.100 0.000 2.711 74 F HA 0.883 5.409 4.527 -0.001 0.000 0.313 74 F C -0.963 174.839 175.800 0.003 0.000 1.141 74 F CA -0.879 57.143 58.000 0.038 0.000 0.941 74 F CB 1.185 40.199 39.000 0.024 0.000 1.349 74 F HN 0.868 nan 8.300 nan 0.000 0.464 75 E N 0.517 120.950 120.200 0.388 0.000 2.343 75 E HA 0.571 4.920 4.350 -0.002 0.000 0.270 75 E C -1.281 175.514 176.600 0.324 0.000 0.895 75 E CA -0.878 55.682 56.400 0.267 0.000 0.767 75 E CB 2.448 32.231 29.700 0.137 0.000 1.248 75 E HN 0.947 nan 8.360 nan 0.000 0.440 76 T N 0.333 115.059 114.554 0.286 0.000 2.936 76 T HA 0.337 4.686 4.350 -0.002 0.000 0.282 76 T C 0.550 175.290 174.700 0.068 0.000 1.003 76 T CA -0.960 61.270 62.100 0.218 0.000 1.005 76 T CB 0.831 69.910 68.868 0.352 0.000 1.097 76 T HN 0.587 nan 8.240 nan 0.000 0.532 80 R N 0.839 121.459 120.500 0.201 0.000 2.404 80 R HA 0.652 4.991 4.340 -0.002 0.000 0.291 80 R C -0.187 176.265 176.300 0.253 0.000 1.025 80 R CA -0.374 55.894 56.100 0.279 0.000 0.991 80 R CB 1.222 31.785 30.300 0.438 0.000 1.053 80 R HN 0.089 nan 8.270 nan 0.000 0.479 81 R N 1.735 122.336 120.500 0.168 0.000 2.664 81 R HA 0.388 4.727 4.340 -0.002 0.000 0.286 81 R C -1.081 175.152 176.300 -0.111 0.000 0.967 81 R CA -0.679 55.412 56.100 -0.015 0.000 0.933 81 R CB 1.543 31.818 30.300 -0.041 0.000 1.146 81 R HN 0.407 nan 8.270 nan 0.000 0.468 82 F N 1.042 120.568 119.950 -0.706 0.000 2.529 82 F HA 0.542 5.068 4.527 -0.002 0.000 0.320 82 F C 0.449 175.886 175.800 -0.605 0.000 1.118 82 F CA 0.435 57.972 58.000 -0.772 0.000 0.915 82 F CB 1.634 39.588 39.000 -1.743 0.000 1.161 82 F HN 0.809 nan 8.300 nan 0.000 0.445 83 G N 5.313 113.398 108.800 -1.192 0.000 2.642 83 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.231 83 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.231 83 G C -2.824 171.635 174.900 -0.736 0.000 1.338 83 G CA -0.653 43.651 45.100 -1.328 0.000 0.883 83 G HN 0.661 nan 8.290 nan 0.000 0.570 84 P HA 0.430 nan 4.420 nan 0.000 0.268 84 P C -1.264 175.684 177.300 -0.587 0.000 1.204 84 P CA 0.369 63.216 63.100 -0.422 0.000 0.768 84 P CB 0.336 31.901 31.700 -0.225 0.000 0.842 85 Y N 1.189 121.392 120.300 -0.162 0.000 2.376 85 Y HA 0.609 5.158 4.550 -0.002 0.000 0.340 85 Y C 1.142 177.017 175.900 -0.043 0.000 0.965 85 Y CA 0.399 58.423 58.100 -0.126 0.000 1.078 85 Y CB 2.141 40.503 38.460 -0.162 0.000 1.193 85 Y HN 0.901 nan 8.280 nan 0.000 0.452 86 G N 0.749 109.633 108.800 0.139 0.000 2.306 86 G HA2 0.357 4.316 3.960 -0.002 0.000 0.262 86 G HA3 0.357 4.316 3.960 -0.002 0.000 0.262 86 G C -0.454 174.458 174.900 0.019 0.000 1.263 86 G CA -0.405 44.745 45.100 0.085 0.000 1.088 86 G HN 1.018 nan 8.290 nan 0.000 0.489 87 G N -1.743 107.036 108.800 -0.036 0.000 3.107 87 G HA2 0.720 4.679 3.960 -0.002 0.000 0.232 87 G HA3 0.720 4.679 3.960 -0.002 0.000 0.232 87 G C 1.006 175.848 174.900 -0.095 0.000 1.339 87 G CA 1.086 46.140 45.100 -0.077 0.000 1.033 87 G HN 1.974 nan 8.290 nan 0.000 0.567 88 S N -1.572 114.065 115.700 -0.104 0.000 2.559 88 S HA 0.377 4.846 4.470 -0.002 0.000 0.226 88 S C 1.001 175.545 174.600 -0.093 0.000 1.000 88 S CA 0.363 58.514 58.200 -0.082 0.000 0.948 88 S CB 0.323 63.488 63.200 -0.059 0.000 0.870 88 S HN 0.907 nan 8.310 nan 0.000 0.497 89 G N 0.169 108.882 108.800 -0.146 0.000 2.476 89 G HA2 0.585 4.544 3.960 -0.002 0.000 0.269 89 G HA3 0.585 4.544 3.960 -0.002 0.000 0.269 89 G C 0.425 175.264 174.900 -0.102 0.000 1.195 89 G CA 0.018 45.041 45.100 -0.129 0.000 0.843 89 G HN 1.257 nan 8.290 nan 0.000 0.545 90 G N -0.351 108.416 108.800 -0.054 0.000 2.592 90 G HA2 0.154 4.113 3.960 -0.002 0.000 0.684 90 G HA3 0.154 4.113 3.960 -0.002 0.000 0.684 90 G C -0.188 174.701 174.900 -0.017 0.000 1.291 90 G CA -0.239 44.845 45.100 -0.026 0.000 0.891 90 G HN 1.224 nan 8.290 nan 0.000 0.544 91 S N 0.181 115.878 115.700 -0.006 0.000 2.475 91 S HA 0.693 5.162 4.470 -0.002 0.000 0.281 91 S C 0.714 175.311 174.600 -0.005 0.000 1.198 91 S CA 0.322 58.519 58.200 -0.005 0.000 1.063 91 S CB 1.413 64.612 63.200 -0.001 0.000 0.972 91 S HN 1.808 nan 8.310 nan 0.000 0.486 92 A N 4.378 127.193 122.820 -0.009 0.000 2.328 92 A HA 0.575 4.894 4.320 -0.002 0.000 0.284 92 A C 0.072 177.651 177.584 -0.008 0.000 1.160 92 A CA -0.647 51.385 52.037 -0.008 0.000 0.818 92 A CB 0.198 19.191 19.000 -0.012 0.000 1.087 92 A HN 0.797 nan 8.150 nan 0.000 0.504 93 N N 0.765 119.461 118.700 -0.008 0.000 2.225 93 N HA 0.503 5.242 4.740 -0.002 0.000 0.298 93 N C -1.315 174.182 175.510 -0.022 0.000 1.076 93 N CA -0.270 52.772 53.050 -0.014 0.000 0.792 93 N CB 2.385 40.864 38.487 -0.015 0.000 1.498 93 N HN 0.544 nan 8.380 nan 0.000 0.474 94 T N 1.507 116.042 114.554 -0.031 0.000 2.807 94 T HA 0.474 4.823 4.350 -0.002 0.000 0.279 94 T C 0.120 174.771 174.700 -0.081 0.000 0.993 94 T CA -0.518 61.558 62.100 -0.041 0.000 0.970 94 T CB 1.125 69.979 68.868 -0.023 0.000 0.950 94 T HN 0.156 nan 8.240 nan 0.000 0.441 95 L N 2.710 123.855 121.223 -0.129 0.000 2.264 95 L HA 0.543 4.882 4.340 -0.002 0.000 0.289 95 L C 0.286 177.078 176.870 -0.131 0.000 1.044 95 L CA -0.496 54.208 54.840 -0.226 0.000 0.807 95 L CB 1.202 42.989 42.059 -0.453 0.000 1.192 95 L HN 0.555 nan 8.230 nan 0.000 0.425 96 S N 2.592 118.240 115.700 -0.087 0.000 2.482 96 S HA 0.361 4.830 4.470 -0.002 0.000 0.303 96 S C -0.101 174.512 174.600 0.023 0.000 1.091 96 S CA -0.657 57.535 58.200 -0.013 0.000 1.057 96 S CB 1.272 64.477 63.200 0.008 0.000 1.031 96 S HN 0.743 nan 8.310 nan 0.000 0.485 97 N N 0.619 119.367 118.700 0.080 0.000 2.708 97 N HA -0.134 4.605 4.740 -0.002 0.000 0.255 97 N C -0.390 175.237 175.510 0.196 0.000 1.046 97 N CA 0.943 54.097 53.050 0.173 0.000 0.715 97 N CB -1.490 37.097 38.487 0.166 0.000 0.895 97 N HN 0.554 nan 8.380 nan 0.000 0.545 98 V N -2.735 117.258 119.914 0.133 0.000 3.181 98 V HA 0.717 4.836 4.120 -0.002 0.000 0.314 98 V C 0.253 176.399 176.094 0.086 0.000 1.173 98 V CA -0.903 61.388 62.300 -0.014 0.000 1.052 98 V CB 2.786 34.541 31.823 -0.113 0.000 1.123 98 V HN 0.210 nan 8.190 nan 0.000 0.454 99 K N 1.068 121.380 120.400 -0.147 0.000 2.535 99 K HA 0.625 4.944 4.320 -0.002 0.000 0.253 99 K C -1.530 174.967 176.600 -0.171 0.000 0.953 99 K CA -0.563 55.576 56.287 -0.247 0.000 0.863 99 K CB 1.916 34.013 32.500 -0.671 0.000 1.111 99 K HN 0.692 nan 8.250 nan 0.000 0.431 100 V N 6.393 126.248 119.914 -0.098 0.000 2.555 100 V HA 0.030 4.149 4.120 -0.002 0.000 0.286 100 V C 1.299 177.305 176.094 -0.148 0.000 1.044 100 V CA -0.213 62.037 62.300 -0.083 0.000 1.026 100 V CB 0.968 32.709 31.823 -0.137 0.000 0.981 100 V HN 0.805 nan 8.190 nan 0.000 0.480 101 I N 2.586 123.106 120.570 -0.084 0.000 2.810 101 I HA 0.176 4.345 4.170 -0.002 0.000 0.262 101 I C 0.695 176.769 176.117 -0.071 0.000 1.131 101 I CA 0.893 62.129 61.300 -0.107 0.000 1.453 101 I CB -0.093 37.851 38.000 -0.093 0.000 1.161 101 I HN 0.691 nan 8.210 nan 0.000 0.444 102 Q N 0.151 119.960 119.800 0.014 0.000 2.391 102 Q HA 0.569 4.908 4.340 -0.002 0.000 0.279 102 Q C -1.648 174.421 176.000 0.114 0.000 1.028 102 Q CA -0.219 55.600 55.803 0.027 0.000 0.836 102 Q CB 2.523 31.226 28.738 -0.058 0.000 1.414 102 Q HN 0.176 nan 8.270 nan 0.000 0.397 103 I N 3.383 123.994 120.570 0.068 0.000 2.411 103 I HA 0.482 4.651 4.170 -0.002 0.000 0.284 103 I C -0.520 175.630 176.117 0.055 0.000 1.012 103 I CA -0.856 60.493 61.300 0.081 0.000 1.119 103 I CB 1.391 39.419 38.000 0.047 0.000 1.261 103 I HN 0.485 nan 8.210 nan 0.000 0.448 104 N N 3.720 122.481 118.700 0.102 0.000 2.530 104 N HA 0.855 5.594 4.740 -0.002 0.000 0.283 104 N C 0.145 175.666 175.510 0.019 0.000 1.238 104 N CA -0.475 52.597 53.050 0.037 0.000 0.971 104 N CB 1.954 40.498 38.487 0.096 0.000 1.195 104 N HN 0.777 nan 8.380 nan 0.000 0.583 105 G N -1.288 107.500 108.800 -0.021 0.000 2.356 105 G HA2 0.440 4.399 3.960 -0.002 0.000 0.281 105 G HA3 0.440 4.399 3.960 -0.002 0.000 0.281 105 G C -1.831 173.061 174.900 -0.013 0.000 1.246 105 G CA -0.340 44.757 45.100 -0.004 0.000 0.889 105 G HN 0.777 nan 8.290 nan 0.000 0.486 106 S N -1.409 114.297 115.700 0.010 0.000 2.546 106 S HA 0.973 5.442 4.470 -0.002 0.000 0.274 106 S C -0.542 174.094 174.600 0.060 0.000 1.121 106 S CA 0.193 58.407 58.200 0.023 0.000 0.887 106 S CB 1.797 65.005 63.200 0.015 0.000 1.094 106 S HN 2.504 nan 8.310 nan 0.000 0.474 107 A N 0.687 123.559 122.820 0.086 0.000 2.604 107 A HA 0.950 5.269 4.320 -0.002 0.000 0.295 107 A C 0.147 177.813 177.584 0.135 0.000 1.067 107 A CA -0.337 51.782 52.037 0.135 0.000 0.683 107 A CB 1.044 20.137 19.000 0.153 0.000 1.281 107 A HN 1.580 nan 8.150 nan 0.000 0.407 108 G N -0.501 108.399 108.800 0.166 0.000 2.665 108 G HA2 0.412 4.371 3.960 -0.002 0.000 0.204 108 G HA3 0.412 4.371 3.960 -0.002 0.000 0.204 108 G C -0.064 174.913 174.900 0.129 0.000 1.883 108 G CA 0.656 45.841 45.100 0.142 0.000 0.734 108 G HN 0.492 nan 8.290 nan 0.000 0.811 109 D N -0.565 119.921 120.400 0.142 0.000 2.323 109 D HA 0.198 4.837 4.640 -0.002 0.000 0.209 109 D C -0.217 175.992 176.300 -0.151 0.000 0.973 109 D CA 0.728 54.743 54.000 0.025 0.000 0.874 109 D CB 0.343 41.178 40.800 0.059 0.000 0.930 109 D HN 0.209 nan 8.370 nan 0.000 0.521 110 Y N -0.796 119.577 120.300 0.121 0.000 2.665 110 Y HA 0.385 4.934 4.550 -0.002 0.000 0.336 110 Y C -0.496 175.539 175.900 0.225 0.000 1.085 110 Y CA -1.347 56.833 58.100 0.132 0.000 1.096 110 Y CB 1.249 39.709 38.460 -0.001 0.000 1.301 110 Y HN -0.325 nan 8.280 nan 0.000 0.493 111 L N 1.932 123.405 121.223 0.417 0.000 2.312 111 L HA 0.302 4.641 4.340 -0.002 0.000 0.287 111 L C -0.132 176.961 176.870 0.372 0.000 1.091 111 L CA 0.213 55.242 54.840 0.315 0.000 0.846 111 L CB -0.058 42.145 42.059 0.239 0.000 1.219 111 L HN 0.646 nan 8.230 nan 0.000 0.439 112 D N 1.022 121.561 120.400 0.233 0.000 2.103 112 D HA 0.009 4.648 4.640 -0.002 0.000 0.199 112 D C 0.154 176.447 176.300 -0.012 0.000 0.978 112 D CA 1.498 55.501 54.000 0.005 0.000 0.829 112 D CB 0.249 40.987 40.800 -0.104 0.000 0.981 112 D HN 0.620 nan 8.370 nan 0.000 0.464 113 S N -1.095 114.625 115.700 0.034 0.000 2.565 113 S HA 0.621 5.090 4.470 -0.002 0.000 0.269 113 S C -1.388 173.237 174.600 0.042 0.000 1.153 113 S CA -1.103 57.112 58.200 0.024 0.000 0.835 113 S CB 1.441 64.635 63.200 -0.009 0.000 1.122 113 S HN 0.031 nan 8.310 nan 0.000 0.462 114 L N 1.219 122.465 121.223 0.038 0.000 2.370 114 L HA 0.686 5.025 4.340 -0.002 0.000 0.266 114 L C -1.397 175.485 176.870 0.020 0.000 1.002 114 L CA -0.657 54.206 54.840 0.039 0.000 0.818 114 L CB 2.074 44.166 42.059 0.055 0.000 1.325 114 L HN 0.749 nan 8.230 nan 0.000 0.418 115 D N 2.942 123.360 120.400 0.030 0.000 2.505 115 D HA 0.402 5.041 4.640 -0.002 0.000 0.250 115 D C -0.985 175.318 176.300 0.005 0.000 1.164 115 D CA -0.291 53.700 54.000 -0.014 0.000 0.870 115 D CB 1.223 42.033 40.800 0.017 0.000 1.160 115 D HN 0.148 nan 8.370 nan 0.000 0.549 116 I N 3.954 124.488 120.570 -0.060 0.000 2.354 116 I HA 0.258 4.427 4.170 -0.002 0.000 0.292 116 I C -0.510 175.596 176.117 -0.017 0.000 0.989 116 I CA -0.659 60.666 61.300 0.041 0.000 1.188 116 I CB 0.615 38.641 38.000 0.043 0.000 1.342 116 I HN 0.288 nan 8.210 nan 0.000 0.457 117 Y N 7.022 127.368 120.300 0.076 0.000 2.341 117 Y HA 0.536 5.085 4.550 -0.002 0.000 0.337 117 Y C -0.135 175.779 175.900 0.023 0.000 1.014 117 Y CA -0.511 57.582 58.100 -0.011 0.000 1.111 117 Y CB 1.430 39.851 38.460 -0.065 0.000 1.194 117 Y HN 0.496 nan 8.280 nan 0.000 0.462 118 Y N -0.911 119.359 120.300 -0.051 0.000 2.592 118 Y HA 0.650 5.199 4.550 -0.001 0.000 0.334 118 Y C -1.359 174.416 175.900 -0.208 0.000 1.136 118 Y CA -1.700 56.311 58.100 -0.147 0.000 1.042 118 Y CB 1.016 39.383 38.460 -0.155 0.000 1.325 118 Y HN 0.379 nan 8.280 nan 0.000 0.457 119 E N 1.503 121.569 120.200 -0.224 0.000 2.301 119 E HA 0.344 4.693 4.350 -0.002 0.000 0.275 119 E C -1.168 175.202 176.600 -0.383 0.000 1.030 119 E CA -0.519 55.642 56.400 -0.399 0.000 0.852 119 E CB 1.119 30.476 29.700 -0.570 0.000 1.060 119 E HN 0.534 nan 8.360 nan 0.000 0.401 120 Q N 2.866 122.460 119.800 -0.343 0.000 2.347 120 Q HA 0.259 4.598 4.340 -0.002 0.000 0.262 120 Q C -1.630 174.209 176.000 -0.268 0.000 0.980 120 Q CA -0.372 55.325 55.803 -0.178 0.000 0.867 120 Q CB 0.273 29.016 28.738 0.009 0.000 1.242 120 Q HN 0.419 nan 8.270 nan 0.000 0.453 121 Y N 0.000 120.338 120.300 0.063 0.000 2.660 121 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 121 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 121 Y CB 0.000 38.487 38.460 0.046 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758