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 1ht2_1_I DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSYK 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.109 62.100 0.016 0.000 1.349 1 T CB 0.000 68.843 68.868 -0.041 0.000 0.612 2 T N 5.060 119.599 114.554 -0.024 0.000 2.886 2 T HA 0.677 5.027 4.350 -0.000 0.000 0.292 2 T C -0.809 173.851 174.700 -0.066 0.000 1.012 2 T CA -0.799 61.281 62.100 -0.034 0.000 0.982 2 T CB 1.096 69.953 68.868 -0.018 0.000 1.018 2 T HN 0.653 nan 8.240 nan 0.000 0.451 3 I N 3.975 124.510 120.570 -0.058 0.000 2.410 3 I HA 0.443 4.613 4.170 -0.000 0.000 0.286 3 I C -0.171 175.920 176.117 -0.044 0.000 1.009 3 I CA -0.958 60.308 61.300 -0.057 0.000 1.111 3 I CB 1.433 39.412 38.000 -0.035 0.000 1.262 3 I HN 0.437 nan 8.210 nan 0.000 0.443 4 V N 3.001 122.884 119.914 -0.052 0.000 2.628 4 V HA 0.770 4.890 4.120 -0.000 0.000 0.306 4 V C -0.009 176.070 176.094 -0.024 0.000 1.045 4 V CA -0.697 61.580 62.300 -0.037 0.000 0.905 4 V CB 1.809 33.606 31.823 -0.044 0.000 0.997 4 V HN 0.766 nan 8.190 nan 0.000 0.436 5 S N 2.907 118.602 115.700 -0.008 0.000 2.707 5 S HA 0.789 5.259 4.470 -0.000 0.000 0.303 5 S C -0.904 173.705 174.600 0.014 0.000 1.132 5 S CA -0.384 57.819 58.200 0.007 0.000 1.046 5 S CB 1.375 64.585 63.200 0.016 0.000 1.004 5 S HN 0.775 nan 8.310 nan 0.000 0.483 6 V N 4.795 124.721 119.914 0.020 0.000 2.919 6 V HA 0.722 4.842 4.120 -0.000 0.000 0.316 6 V C 0.009 176.132 176.094 0.049 0.000 1.077 6 V CA -1.002 61.314 62.300 0.027 0.000 0.977 6 V CB 2.029 33.863 31.823 0.018 0.000 1.039 6 V HN 0.867 nan 8.190 nan 0.000 0.441 7 R N 2.697 123.232 120.500 0.059 0.000 2.510 7 R HA 0.653 4.993 4.340 -0.000 0.000 0.294 7 R C -1.120 175.229 176.300 0.082 0.000 1.056 7 R CA -0.638 55.516 56.100 0.091 0.000 0.918 7 R CB 1.443 31.812 30.300 0.115 0.000 1.187 7 R HN 0.883 nan 8.270 nan 0.000 0.437 8 R N 4.082 124.630 120.500 0.080 0.000 2.536 8 R HA 0.198 4.538 4.340 -0.000 0.000 0.269 8 R C -1.187 175.143 176.300 0.050 0.000 1.113 8 R CA -0.439 55.697 56.100 0.060 0.000 0.948 8 R CB 0.979 31.305 30.300 0.044 0.000 1.237 8 R HN 0.875 nan 8.270 nan 0.000 0.441 9 N N 2.765 121.469 118.700 0.007 0.000 2.681 9 N HA -0.168 4.572 4.740 -0.000 0.000 0.259 9 N C 0.398 175.731 175.510 -0.296 0.000 1.066 9 N CA 1.373 54.388 53.050 -0.058 0.000 0.717 9 N CB -1.285 37.220 38.487 0.029 0.000 0.885 9 N HN 1.122 nan 8.380 nan 0.000 0.547 10 G N 0.089 108.582 108.800 -0.512 0.000 2.337 10 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.290 10 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.290 10 G C -0.349 173.741 174.900 -1.350 0.000 1.003 10 G CA 0.942 45.151 45.100 -1.485 0.000 0.825 10 G HN 0.871 nan 8.290 nan 0.000 0.509 11 H N -1.606 117.143 119.070 -0.535 0.000 2.924 11 H HA 0.561 5.117 4.556 -0.000 0.000 0.333 11 H C -0.843 174.452 175.328 -0.055 0.000 0.979 11 H CA -0.424 55.486 56.048 -0.230 0.000 1.326 11 H CB 1.940 31.619 29.762 -0.138 0.000 1.600 11 H HN 0.254 nan 8.280 nan 0.000 0.520 12 V N 5.452 125.467 119.914 0.168 0.000 2.531 12 V HA 0.565 4.685 4.120 -0.000 0.000 0.301 12 V C -0.429 175.730 176.094 0.107 0.000 1.034 12 V CA -0.566 61.828 62.300 0.157 0.000 0.865 12 V CB 1.590 33.541 31.823 0.213 0.000 0.995 12 V HN 0.538 nan 8.190 nan 0.000 0.424 13 V N 4.847 124.802 119.914 0.067 0.000 3.204 13 V HA 0.764 4.884 4.120 -0.000 0.000 0.316 13 V C -0.481 175.629 176.094 0.027 0.000 1.160 13 V CA -0.882 61.441 62.300 0.039 0.000 1.044 13 V CB 2.178 34.009 31.823 0.013 0.000 1.136 13 V HN 0.760 nan 8.190 nan 0.000 0.455 14 I N 0.704 121.281 120.570 0.010 0.000 2.675 14 I HA 0.649 4.819 4.170 -0.000 0.000 0.284 14 I C -0.498 175.607 176.117 -0.019 0.000 1.285 14 I CA -0.362 60.938 61.300 -0.000 0.000 1.079 14 I CB 1.653 39.659 38.000 0.010 0.000 1.318 14 I HN 1.056 nan 8.210 nan 0.000 0.439 15 A N 4.350 127.141 122.820 -0.050 0.000 2.374 15 A HA 1.008 5.328 4.320 -0.000 0.000 0.317 15 A C -0.341 177.166 177.584 -0.127 0.000 1.094 15 A CA -0.489 51.488 52.037 -0.101 0.000 0.765 15 A CB 1.881 20.791 19.000 -0.150 0.000 1.268 15 A HN 0.797 nan 8.150 nan 0.000 0.438 16 G N 0.579 109.292 108.800 -0.144 0.000 2.672 16 G HA2 0.596 4.556 3.960 -0.000 0.000 0.292 16 G HA3 0.596 4.556 3.960 -0.000 0.000 0.292 16 G C -1.097 173.734 174.900 -0.115 0.000 1.375 16 G CA -0.320 44.703 45.100 -0.128 0.000 0.890 16 G HN 0.835 nan 8.290 nan 0.000 0.476 17 D N -1.215 119.151 120.400 -0.057 0.000 2.507 17 D HA 0.518 5.158 4.640 -0.000 0.000 0.280 17 D C 0.663 177.077 176.300 0.189 0.000 1.219 17 D CA -0.131 53.912 54.000 0.072 0.000 1.085 17 D CB 1.581 42.400 40.800 0.031 0.000 1.134 17 D HN 0.748 nan 8.370 nan 0.000 0.583 18 G N -0.920 108.044 108.800 0.274 0.000 4.379 18 G HA2 0.085 4.045 3.960 -0.000 0.000 0.290 18 G HA3 0.085 4.045 3.960 -0.000 0.000 0.290 18 G C -0.071 174.827 174.900 -0.003 0.000 1.065 18 G CA -0.333 44.855 45.100 0.147 0.000 0.833 18 G HN 0.444 nan 8.290 nan 0.000 0.512 19 Q N 0.719 120.540 119.800 0.034 0.000 2.235 19 Q HA 0.712 5.052 4.340 -0.000 0.000 0.250 19 Q C -0.757 175.256 176.000 0.022 0.000 0.909 19 Q CA -0.530 55.290 55.803 0.028 0.000 0.910 19 Q CB 1.643 30.419 28.738 0.062 0.000 1.223 19 Q HN 0.207 nan 8.270 nan 0.000 0.432 20 A N 2.794 125.628 122.820 0.023 0.000 2.359 20 A HA 0.633 4.953 4.320 -0.000 0.000 0.303 20 A C -1.032 176.581 177.584 0.048 0.000 1.066 20 A CA -0.542 51.511 52.037 0.027 0.000 0.730 20 A CB 1.867 20.876 19.000 0.016 0.000 1.211 20 A HN 0.683 nan 8.150 nan 0.000 0.439 21 T N 2.188 116.781 114.554 0.064 0.000 2.829 21 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 21 T C -1.002 173.733 174.700 0.059 0.000 0.999 21 T CA -0.302 61.855 62.100 0.095 0.000 0.983 21 T CB 1.304 70.301 68.868 0.215 0.000 0.968 21 T HN 0.619 nan 8.240 nan 0.000 0.446 22 L N 3.279 124.538 121.223 0.059 0.000 2.342 22 L HA 0.654 4.994 4.340 -0.000 0.000 0.276 22 L C 0.790 177.692 176.870 0.053 0.000 0.997 22 L CA 0.849 55.713 54.840 0.040 0.000 0.838 22 L CB 0.030 42.106 42.059 0.029 0.000 1.224 22 L HN 0.940 nan 8.230 nan 0.000 0.416 23 G N 4.664 113.495 108.800 0.052 0.000 2.601 23 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.306 23 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.306 23 G C 0.618 175.583 174.900 0.108 0.000 1.172 23 G CA 0.565 45.703 45.100 0.063 0.000 0.966 23 G HN 0.648 nan 8.290 nan 0.000 0.542 24 N N 1.896 120.647 118.700 0.085 0.000 2.200 24 N HA 0.264 5.004 4.740 -0.000 0.000 0.224 24 N C 0.363 175.910 175.510 0.062 0.000 1.179 24 N CA 1.123 54.225 53.050 0.087 0.000 0.877 24 N CB 0.993 39.512 38.487 0.053 0.000 1.072 24 N HN 1.002 nan 8.380 nan 0.000 0.519 25 T N -2.348 112.243 114.554 0.063 0.000 2.908 25 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 25 T C 0.007 174.738 174.700 0.053 0.000 1.034 25 T CA -0.681 61.446 62.100 0.045 0.000 1.010 25 T CB 2.237 71.124 68.868 0.031 0.000 1.068 25 T HN -0.256 nan 8.240 nan 0.000 0.481 26 V N 4.221 124.160 119.914 0.041 0.000 2.408 26 V HA 0.198 4.318 4.120 -0.000 0.000 0.267 26 V C 1.406 177.515 176.094 0.026 0.000 1.047 26 V CA -0.471 61.853 62.300 0.040 0.000 0.937 26 V CB 0.736 32.578 31.823 0.032 0.000 0.999 26 V HN 1.047 nan 8.190 nan 0.000 0.472 27 M N 4.156 123.771 119.600 0.024 0.000 2.325 27 M HA 0.215 4.695 4.480 -0.000 0.000 0.265 27 M C 0.818 177.118 176.300 -0.001 0.000 1.094 27 M CA 1.456 56.763 55.300 0.012 0.000 1.161 27 M CB 0.360 32.969 32.600 0.014 0.000 1.358 27 M HN 0.529 nan 8.290 nan 0.000 0.446 28 K N -0.946 119.449 120.400 -0.008 0.000 2.422 28 K HA 0.445 4.765 4.320 -0.000 0.000 0.251 28 K C 0.159 176.726 176.600 -0.056 0.000 0.933 28 K CA -0.177 56.088 56.287 -0.037 0.000 0.798 28 K CB 1.906 34.381 32.500 -0.041 0.000 1.238 28 K HN 0.107 nan 8.250 nan 0.000 0.428 29 G N 1.732 110.473 108.800 -0.098 0.000 2.743 29 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.206 29 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.206 29 G C 0.111 174.814 174.900 -0.328 0.000 1.115 29 G CA -0.177 44.852 45.100 -0.117 0.000 0.782 29 G HN 0.784 nan 8.290 nan 0.000 0.524 30 N N 0.615 118.999 118.700 -0.527 0.000 2.635 30 N HA 0.287 5.027 4.740 -0.000 0.000 0.307 30 N C -0.580 174.487 175.510 -0.738 0.000 1.433 30 N CA -0.420 51.885 53.050 -1.242 0.000 0.973 30 N CB 1.281 39.193 38.487 -0.959 0.000 1.304 30 N HN -0.107 nan 8.380 nan 0.000 0.507 31 V N 1.182 120.875 119.914 -0.368 0.000 2.572 31 V HA -0.003 4.117 4.120 -0.000 0.000 0.291 31 V C 0.704 176.809 176.094 0.019 0.000 1.039 31 V CA -0.149 62.087 62.300 -0.107 0.000 1.055 31 V CB 0.979 32.782 31.823 -0.034 0.000 0.969 31 V HN 0.428 nan 8.190 nan 0.000 0.482 32 K N 4.808 125.283 120.400 0.125 0.000 2.273 32 K HA 0.268 4.588 4.320 -0.000 0.000 0.287 32 K C 0.461 177.206 176.600 0.243 0.000 1.089 32 K CA -0.255 56.169 56.287 0.230 0.000 0.909 32 K CB 0.272 32.913 32.500 0.235 0.000 1.123 32 K HN 0.609 nan 8.250 nan 0.000 0.473 33 K N 2.162 122.620 120.400 0.097 0.000 2.399 33 K HA 0.153 4.473 4.320 -0.000 0.000 0.204 33 K C -0.628 176.005 176.600 0.055 0.000 1.023 33 K CA -0.193 55.962 56.287 -0.220 0.000 1.127 33 K CB 0.955 33.165 32.500 -0.482 0.000 0.856 33 K HN 0.214 nan 8.250 nan 0.000 0.514 34 V N 1.726 121.758 119.914 0.197 0.000 2.841 34 V HA 0.500 4.620 4.120 -0.000 0.000 0.310 34 V C -0.706 175.476 176.094 0.145 0.000 1.090 34 V CA -1.134 61.261 62.300 0.157 0.000 0.930 34 V CB 1.962 33.827 31.823 0.069 0.000 1.014 34 V HN 0.325 nan 8.190 nan 0.000 0.425 35 R N 2.357 122.889 120.500 0.054 0.000 2.733 35 R HA 0.727 5.067 4.340 -0.000 0.000 0.272 35 R C -1.320 174.934 176.300 -0.077 0.000 1.029 35 R CA -1.230 54.876 56.100 0.010 0.000 0.888 35 R CB 1.937 32.261 30.300 0.041 0.000 1.251 35 R HN 0.549 nan 8.270 nan 0.000 0.464 36 R N 0.744 121.220 120.500 -0.041 0.000 2.536 36 R HA 0.647 4.987 4.340 -0.000 0.000 0.279 36 R C -0.519 175.749 176.300 -0.053 0.000 1.001 36 R CA -0.742 55.335 56.100 -0.039 0.000 1.027 36 R CB 0.982 31.283 30.300 0.001 0.000 1.096 36 R HN 0.406 nan 8.270 nan 0.000 0.502 37 L N 1.224 122.436 121.223 -0.019 0.000 2.469 37 L HA 0.336 4.676 4.340 -0.000 0.000 0.256 37 L C -1.008 175.947 176.870 0.143 0.000 1.006 37 L CA -1.170 53.686 54.840 0.026 0.000 0.832 37 L CB 1.379 43.440 42.059 0.003 0.000 1.421 37 L HN 0.635 nan 8.230 nan 0.000 0.410 38 Y N 2.720 122.996 120.300 -0.039 0.000 3.004 38 Y HA -0.296 4.254 4.550 0.000 0.000 0.160 38 Y C 0.520 176.402 175.900 -0.029 0.000 1.739 38 Y CA 0.641 58.715 58.100 -0.043 0.000 0.959 38 Y CB -1.473 36.951 38.460 -0.061 0.000 1.460 38 Y HN 0.869 nan 8.280 nan 0.000 0.385 39 N N 1.620 120.240 118.700 -0.133 0.000 2.727 39 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 39 N C -0.133 175.332 175.510 -0.075 0.000 1.048 39 N CA 1.220 54.184 53.050 -0.143 0.000 0.714 39 N CB -0.588 37.746 38.487 -0.254 0.000 0.959 39 N HN 0.687 nan 8.380 nan 0.000 0.544 40 D N -2.272 118.118 120.400 -0.018 0.000 3.070 40 D HA -0.220 4.420 4.640 -0.000 0.000 0.220 40 D C 0.582 176.898 176.300 0.027 0.000 1.176 40 D CA 1.309 55.313 54.000 0.008 0.000 0.924 40 D CB -0.598 40.203 40.800 0.002 0.000 1.124 40 D HN 0.658 nan 8.370 nan 0.000 0.411 41 K N -0.340 120.084 120.400 0.041 0.000 2.444 41 K HA 0.173 4.493 4.320 -0.000 0.000 0.193 41 K C 0.253 176.921 176.600 0.114 0.000 1.024 41 K CA 0.350 56.681 56.287 0.074 0.000 1.077 41 K CB 1.235 33.782 32.500 0.078 0.000 0.833 41 K HN 0.017 nan 8.250 nan 0.000 0.517 42 V N 2.768 122.751 119.914 0.116 0.000 2.623 42 V HA 0.362 4.482 4.120 -0.000 0.000 0.304 42 V C -0.301 175.819 176.094 0.044 0.000 1.054 42 V CA -1.151 61.211 62.300 0.103 0.000 0.882 42 V CB 1.799 33.714 31.823 0.154 0.000 1.002 42 V HN 0.111 nan 8.190 nan 0.000 0.424 43 I N 1.708 122.294 120.570 0.026 0.000 2.607 43 I HA 1.052 5.222 4.170 -0.000 0.000 0.305 43 I C -0.131 175.946 176.117 -0.066 0.000 0.995 43 I CA -0.622 60.669 61.300 -0.016 0.000 1.148 43 I CB 2.051 40.059 38.000 0.014 0.000 1.323 43 I HN 0.711 nan 8.210 nan 0.000 0.461 44 A N 3.121 125.857 122.820 -0.141 0.000 2.566 44 A HA 0.846 5.166 4.320 -0.000 0.000 0.297 44 A C -0.640 176.906 177.584 -0.062 0.000 1.059 44 A CA -0.263 51.653 52.037 -0.201 0.000 0.691 44 A CB 1.412 20.036 19.000 -0.627 0.000 1.282 44 A HN 1.169 nan 8.150 nan 0.000 0.401 45 G N -0.073 108.798 108.800 0.119 0.000 2.533 45 G HA2 0.875 4.835 3.960 -0.000 0.000 0.304 45 G HA3 0.875 4.835 3.960 -0.000 0.000 0.304 45 G C -0.997 174.163 174.900 0.433 0.000 1.263 45 G CA -0.532 44.701 45.100 0.222 0.000 0.964 45 G HN 1.657 nan 8.290 nan 0.000 0.479 46 F N -0.557 119.528 119.950 0.224 0.000 2.613 46 F HA 0.863 5.390 4.527 -0.000 0.000 0.310 46 F C -0.267 175.589 175.800 0.093 0.000 1.085 46 F CA -2.115 55.992 58.000 0.179 0.000 0.945 46 F CB 1.752 40.853 39.000 0.168 0.000 1.298 46 F HN 0.708 nan 8.300 nan 0.000 0.455 47 A N 2.232 125.127 122.820 0.124 0.000 2.271 47 A HA 0.887 5.207 4.320 -0.000 0.000 0.317 47 A C 0.402 178.070 177.584 0.140 0.000 1.245 47 A CA 0.046 52.100 52.037 0.029 0.000 0.857 47 A CB -0.052 18.968 19.000 0.032 0.000 1.175 47 A HN 2.465 nan 8.150 nan 0.000 0.512 48 G N 1.298 110.158 108.800 0.100 0.000 2.378 48 G HA2 0.382 4.342 3.960 -0.000 0.000 0.198 48 G HA3 0.382 4.342 3.960 -0.000 0.000 0.198 48 G C 0.396 175.443 174.900 0.245 0.000 1.223 48 G CA -0.055 45.132 45.100 0.145 0.000 1.088 48 G HN 1.884 nan 8.290 nan 0.000 0.530 49 G N 0.017 108.920 108.800 0.172 0.000 2.299 49 G HA2 0.502 4.462 3.960 -0.000 0.000 0.256 49 G HA3 0.502 4.462 3.960 -0.000 0.000 0.256 49 G C 1.217 176.195 174.900 0.129 0.000 1.259 49 G CA 1.275 46.458 45.100 0.139 0.000 0.943 49 G HN 1.244 nan 8.290 nan 0.000 0.479 50 T N 3.426 118.088 114.554 0.179 0.000 2.580 50 T HA -0.257 4.093 4.350 -0.000 0.000 0.265 50 T C 2.879 177.517 174.700 -0.103 0.000 1.063 50 T CA 1.991 64.114 62.100 0.038 0.000 1.170 50 T CB -0.419 68.535 68.868 0.144 0.000 0.863 50 T HN 0.707 nan 8.240 nan 0.000 0.418 51 A N 2.044 124.839 122.820 -0.042 0.000 1.948 51 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 51 A C 2.074 179.625 177.584 -0.055 0.000 1.177 51 A CA 2.144 54.150 52.037 -0.051 0.000 0.636 51 A CB -0.800 18.163 19.000 -0.062 0.000 0.815 51 A HN 0.445 nan 8.150 nan 0.000 0.449 52 D N -0.023 120.314 120.400 -0.105 0.000 2.084 52 D HA 0.000 4.640 4.640 -0.000 0.000 0.196 52 D C 2.288 178.389 176.300 -0.331 0.000 0.985 52 D CA 1.644 55.543 54.000 -0.169 0.000 0.826 52 D CB -0.660 40.066 40.800 -0.123 0.000 0.978 52 D HN 0.415 nan 8.370 nan 0.000 0.456 53 A N 0.344 122.888 122.820 -0.461 0.000 1.940 53 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 53 A C 2.123 179.269 177.584 -0.730 0.000 1.176 53 A CA 1.112 52.615 52.037 -0.890 0.000 0.631 53 A CB -1.070 17.088 19.000 -1.403 0.000 0.814 53 A HN 0.249 nan 8.150 nan 0.000 0.446 54 F N 1.504 121.174 119.950 -0.466 0.000 2.095 54 F HA -0.195 4.331 4.527 -0.000 0.000 0.298 54 F C 2.528 178.221 175.800 -0.179 0.000 1.104 54 F CA 2.399 60.273 58.000 -0.209 0.000 1.232 54 F CB -0.690 38.226 39.000 -0.140 0.000 0.987 54 F HN 0.237 nan 8.300 nan 0.000 0.475 55 T N 1.681 116.242 114.554 0.011 0.000 2.622 55 T HA -0.239 4.111 4.350 -0.000 0.000 0.266 55 T C 2.144 176.702 174.700 -0.237 0.000 1.047 55 T CA 2.041 64.102 62.100 -0.064 0.000 1.159 55 T CB -0.781 68.031 68.868 -0.094 0.000 0.863 55 T HN 0.255 nan 8.240 nan 0.000 0.422 56 L N -0.381 120.588 121.223 -0.422 0.000 2.042 56 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 56 L C 2.478 179.162 176.870 -0.310 0.000 1.076 56 L CA 1.267 55.794 54.840 -0.522 0.000 0.749 56 L CB -0.623 40.902 42.059 -0.889 0.000 0.893 56 L HN 0.175 nan 8.230 nan 0.000 0.432 57 F N 0.197 119.980 119.950 -0.280 0.000 2.186 57 F HA -0.154 4.373 4.527 0.000 0.000 0.299 57 F C 2.620 178.328 175.800 -0.153 0.000 1.090 57 F CA 0.800 58.683 58.000 -0.195 0.000 1.307 57 F CB -0.684 38.161 39.000 -0.257 0.000 1.019 57 F HN 0.108 nan 8.300 nan 0.000 0.489 58 E N -0.037 120.092 120.200 -0.117 0.000 2.038 58 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 58 E C 2.270 178.853 176.600 -0.028 0.000 1.000 58 E CA 1.276 57.592 56.400 -0.140 0.000 0.803 58 E CB -0.615 28.960 29.700 -0.208 0.000 0.750 58 E HN 0.229 nan 8.360 nan 0.000 0.448 59 L N 0.757 121.962 121.223 -0.029 0.000 2.079 59 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 59 L C 2.107 179.011 176.870 0.058 0.000 1.081 59 L CA 1.460 56.299 54.840 -0.003 0.000 0.752 59 L CB -0.667 41.370 42.059 -0.037 0.000 0.896 59 L HN 0.064 nan 8.230 nan 0.000 0.433 60 F N 0.767 120.677 119.950 -0.068 0.000 2.102 60 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 60 F C 2.441 178.193 175.800 -0.079 0.000 1.105 60 F CA 2.060 60.029 58.000 -0.053 0.000 1.239 60 F CB -0.437 38.574 39.000 0.019 0.000 0.991 60 F HN 0.230 nan 8.300 nan 0.000 0.474 61 E N -0.493 119.691 120.200 -0.027 0.000 2.130 61 E HA -0.296 4.054 4.350 -0.000 0.000 0.196 61 E C 2.298 178.835 176.600 -0.105 0.000 0.998 61 E CA 1.300 57.643 56.400 -0.095 0.000 0.806 61 E CB -0.125 29.593 29.700 0.031 0.000 0.738 61 E HN 0.208 nan 8.360 nan 0.000 0.459 62 R N 0.960 121.424 120.500 -0.061 0.000 2.070 62 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 62 R C 1.974 178.235 176.300 -0.066 0.000 1.137 62 R CA 1.381 57.461 56.100 -0.033 0.000 0.945 62 R CB 0.085 30.378 30.300 -0.011 0.000 0.845 62 R HN -0.099 nan 8.270 nan 0.000 0.430 63 K N 0.488 120.816 120.400 -0.120 0.000 2.211 63 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 63 K C 2.049 178.521 176.600 -0.213 0.000 1.047 63 K CA 1.128 57.330 56.287 -0.142 0.000 0.935 63 K CB -0.326 32.049 32.500 -0.209 0.000 0.728 63 K HN 0.312 nan 8.250 nan 0.000 0.452 64 L N 0.895 121.862 121.223 -0.426 0.000 2.072 64 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 64 L C 2.150 178.856 176.870 -0.272 0.000 1.079 64 L CA 1.263 55.746 54.840 -0.596 0.000 0.752 64 L CB -0.306 40.984 42.059 -1.281 0.000 0.906 64 L HN 0.234 nan 8.230 nan 0.000 0.436 65 E N -0.387 119.785 120.200 -0.047 0.000 2.204 65 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 65 E C 2.029 178.669 176.600 0.066 0.000 0.989 65 E CA 0.866 57.350 56.400 0.140 0.000 0.824 65 E CB -0.119 29.675 29.700 0.158 0.000 0.756 65 E HN 0.458 nan 8.360 nan 0.000 0.477 66 M N 0.423 120.059 119.600 0.060 0.000 2.619 66 M HA -0.050 4.430 4.480 -0.000 0.000 0.251 66 M C 0.093 176.415 176.300 0.036 0.000 1.106 66 M CA 1.159 56.507 55.300 0.080 0.000 1.086 66 M CB 0.273 32.969 32.600 0.159 0.000 1.465 66 M HN 0.038 nan 8.290 nan 0.000 0.506 67 H N -0.652 118.378 119.070 -0.066 0.000 2.885 67 H HA 0.259 4.815 4.556 -0.000 0.000 0.237 67 H C -0.381 174.938 175.328 -0.014 0.000 1.229 67 H CA -0.330 55.688 56.048 -0.051 0.000 0.947 67 H CB 0.284 30.003 29.762 -0.070 0.000 2.223 67 H HN 0.219 nan 8.280 nan 0.000 0.628 68 Q N 0.428 120.273 119.800 0.075 0.000 2.437 68 Q HA -0.227 4.113 4.340 -0.000 0.000 0.274 68 Q C 1.074 177.141 176.000 0.113 0.000 1.165 68 Q CA 1.157 57.016 55.803 0.094 0.000 0.925 68 Q CB -1.519 27.260 28.738 0.069 0.000 1.327 68 Q HN 1.005 nan 8.270 nan 0.000 0.505 69 G N 0.204 109.024 108.800 0.032 0.000 2.155 69 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.257 69 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.257 69 G C -0.104 174.754 174.900 -0.070 0.000 0.983 69 G CA 0.507 45.535 45.100 -0.118 0.000 0.676 69 G HN 0.662 nan 8.290 nan 0.000 0.528 70 H N 1.581 120.610 119.070 -0.068 0.000 3.215 70 H HA 0.224 4.780 4.556 -0.000 0.000 0.253 70 H C 1.681 176.956 175.328 -0.089 0.000 1.102 70 H CA -0.028 55.995 56.048 -0.041 0.000 1.482 70 H CB 0.168 29.937 29.762 0.013 0.000 1.542 70 H HN 0.120 nan 8.280 nan 0.000 0.498 71 L N 5.424 126.570 121.223 -0.129 0.000 1.952 71 L HA -0.308 4.032 4.340 -0.000 0.000 0.231 71 L C 2.369 179.309 176.870 0.116 0.000 1.088 71 L CA 1.772 56.597 54.840 -0.024 0.000 0.802 71 L CB -1.019 41.022 42.059 -0.031 0.000 0.903 71 L HN 0.473 nan 8.230 nan 0.000 0.439 72 V N 0.148 120.138 119.914 0.127 0.000 2.218 72 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 72 V C 2.654 178.864 176.094 0.194 0.000 1.057 72 V CA 2.302 64.716 62.300 0.190 0.000 1.022 72 V CB -0.867 31.078 31.823 0.204 0.000 0.645 72 V HN 0.466 nan 8.190 nan 0.000 0.451 73 K N 0.252 120.819 120.400 0.278 0.000 2.059 73 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 73 K C 2.199 178.703 176.600 -0.159 0.000 1.050 73 K CA 2.176 58.456 56.287 -0.012 0.000 0.927 73 K CB -0.810 31.540 32.500 -0.251 0.000 0.714 73 K HN 0.515 nan 8.250 nan 0.000 0.447 74 A N 0.440 123.151 122.820 -0.183 0.000 1.930 74 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 74 A C 2.342 179.844 177.584 -0.137 0.000 1.175 74 A CA 1.996 53.777 52.037 -0.426 0.000 0.627 74 A CB -0.547 18.208 19.000 -0.408 0.000 0.815 74 A HN 0.386 nan 8.150 nan 0.000 0.443 75 A N -0.471 122.423 122.820 0.123 0.000 1.930 75 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 75 A C 2.169 179.853 177.584 0.167 0.000 1.175 75 A CA 1.641 53.895 52.037 0.361 0.000 0.627 75 A CB -0.845 18.363 19.000 0.347 0.000 0.815 75 A HN 0.384 nan 8.150 nan 0.000 0.443 76 V N 0.516 120.476 119.914 0.076 0.000 2.407 76 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 76 V C 2.462 178.578 176.094 0.036 0.000 1.055 76 V CA 2.041 64.370 62.300 0.048 0.000 1.049 76 V CB -0.751 31.085 31.823 0.023 0.000 0.662 76 V HN 0.526 nan 8.190 nan 0.000 0.455 77 E N -0.086 120.107 120.200 -0.011 0.000 2.110 77 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 77 E C 2.133 178.766 176.600 0.054 0.000 0.988 77 E CA 1.117 57.511 56.400 -0.009 0.000 0.804 77 E CB -0.335 29.306 29.700 -0.099 0.000 0.745 77 E HN 0.495 nan 8.360 nan 0.000 0.458 78 L N 0.915 122.198 121.223 0.100 0.000 2.093 78 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 78 L C 2.191 179.189 176.870 0.214 0.000 1.085 78 L CA 1.778 56.713 54.840 0.159 0.000 0.755 78 L CB -0.534 41.667 42.059 0.236 0.000 0.904 78 L HN 0.020 nan 8.230 nan 0.000 0.435 79 A N -0.990 121.940 122.820 0.183 0.000 2.070 79 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 79 A C 2.221 179.880 177.584 0.125 0.000 1.159 79 A CA 1.581 53.716 52.037 0.164 0.000 0.656 79 A CB -0.394 18.652 19.000 0.076 0.000 0.800 79 A HN 0.508 nan 8.150 nan 0.000 0.453 80 K N -0.215 120.249 120.400 0.106 0.000 1.979 80 K HA -0.086 4.234 4.320 -0.000 0.000 0.213 80 K C 1.608 178.273 176.600 0.109 0.000 1.036 80 K CA 1.253 57.587 56.287 0.079 0.000 0.954 80 K CB -0.383 32.151 32.500 0.055 0.000 0.743 80 K HN 0.229 nan 8.250 nan 0.000 0.443 81 D N 0.300 120.763 120.400 0.106 0.000 2.191 81 D HA -0.254 4.386 4.640 -0.000 0.000 0.190 81 D C 1.467 177.874 176.300 0.178 0.000 1.007 81 D CA 0.918 54.982 54.000 0.106 0.000 0.865 81 D CB -0.356 40.487 40.800 0.071 0.000 0.929 81 D HN 0.340 nan 8.370 nan 0.000 0.447 82 W N 2.350 123.643 121.300 -0.011 0.000 2.304 82 W HA -0.222 4.438 4.660 -0.000 0.000 0.315 82 W C 2.402 178.909 176.519 -0.020 0.000 1.233 82 W CA 2.229 59.561 57.345 -0.022 0.000 1.261 82 W CB -0.467 28.974 29.460 -0.032 0.000 1.150 82 W HN 0.144 nan 8.180 nan 0.000 0.494 83 R N -1.194 119.408 120.500 0.171 0.000 2.140 83 R HA -0.030 4.310 4.340 -0.000 0.000 0.213 83 R C 2.253 178.587 176.300 0.057 0.000 1.059 83 R CA 1.770 57.893 56.100 0.039 0.000 1.000 83 R CB -1.254 29.020 30.300 -0.044 0.000 0.910 83 R HN 0.035 nan 8.270 nan 0.000 0.455 84 T N 0.847 115.442 114.554 0.067 0.000 2.698 84 T HA -0.141 4.209 4.350 -0.000 0.000 0.260 84 T C 0.681 175.413 174.700 0.054 0.000 1.044 84 T CA 1.011 63.141 62.100 0.049 0.000 1.149 84 T CB -0.685 68.209 68.868 0.043 0.000 0.864 84 T HN 0.354 nan 8.240 nan 0.000 0.419 85 D N 0.288 120.728 120.400 0.066 0.000 2.506 85 D HA -0.028 4.612 4.640 -0.000 0.000 0.234 85 D C 1.359 177.692 176.300 0.055 0.000 1.143 85 D CA 0.147 54.179 54.000 0.054 0.000 0.871 85 D CB 0.690 41.519 40.800 0.050 0.000 1.190 85 D HN 0.326 nan 8.370 nan 0.000 0.459 86 R N 2.659 123.182 120.500 0.037 0.000 2.088 86 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 86 R C 2.379 178.700 176.300 0.035 0.000 1.136 86 R CA 1.694 57.813 56.100 0.032 0.000 0.926 86 R CB -0.136 30.177 30.300 0.021 0.000 0.837 86 R HN 0.595 nan 8.270 nan 0.000 0.429 87 M N 0.384 119.999 119.600 0.025 0.000 2.066 87 M HA -0.175 4.305 4.480 -0.000 0.000 0.259 87 M C 2.287 178.601 176.300 0.024 0.000 1.074 87 M CA 1.571 56.882 55.300 0.017 0.000 1.114 87 M CB -0.600 32.001 32.600 0.002 0.000 1.306 87 M HN 0.032 nan 8.290 nan 0.000 0.411 88 L N 0.237 121.469 121.223 0.015 0.000 2.021 88 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 88 L C 2.467 179.426 176.870 0.148 0.000 1.074 88 L CA 1.892 56.733 54.840 0.001 0.000 0.760 88 L CB -1.172 40.876 42.059 -0.018 0.000 0.889 88 L HN 0.284 nan 8.230 nan 0.000 0.433 89 R N -0.222 120.387 120.500 0.182 0.000 2.204 89 R HA -0.235 4.105 4.340 -0.000 0.000 0.253 89 R C 2.129 178.524 176.300 0.158 0.000 1.172 89 R CA 1.605 57.822 56.100 0.195 0.000 0.994 89 R CB -0.077 30.284 30.300 0.102 0.000 0.874 89 R HN 0.412 nan 8.270 nan 0.000 0.462 90 K N -0.169 120.298 120.400 0.111 0.000 2.228 90 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 90 K C 0.345 177.006 176.600 0.101 0.000 1.051 90 K CA 0.196 56.531 56.287 0.080 0.000 0.960 90 K CB 0.057 32.583 32.500 0.043 0.000 0.743 90 K HN 0.144 nan 8.250 nan 0.000 0.458 91 L N 2.885 124.180 121.223 0.119 0.000 2.559 91 L HA -0.035 4.305 4.340 -0.000 0.000 0.274 91 L C 0.206 177.220 176.870 0.240 0.000 1.205 91 L CA 0.350 55.252 54.840 0.103 0.000 0.907 91 L CB 0.106 42.133 42.059 -0.054 0.000 1.153 91 L HN 0.100 nan 8.230 nan 0.000 0.490 92 E N 4.096 124.387 120.200 0.152 0.000 2.073 92 E HA 0.667 5.017 4.350 -0.000 0.000 0.269 92 E C -0.559 176.150 176.600 0.183 0.000 0.917 92 E CA -0.222 56.277 56.400 0.166 0.000 0.757 92 E CB 1.924 31.674 29.700 0.083 0.000 1.111 92 E HN 0.675 nan 8.360 nan 0.000 0.410 93 A N 3.334 126.344 122.820 0.316 0.000 2.586 93 A HA 0.638 4.958 4.320 -0.000 0.000 0.291 93 A C -1.662 176.147 177.584 0.375 0.000 1.062 93 A CA -0.680 51.523 52.037 0.276 0.000 0.666 93 A CB 1.129 20.201 19.000 0.119 0.000 1.281 93 A HN 0.444 nan 8.150 nan 0.000 0.421 94 L N 0.911 122.287 121.223 0.256 0.000 2.385 94 L HA 0.586 4.926 4.340 -0.000 0.000 0.273 94 L C -1.497 175.503 176.870 0.217 0.000 0.990 94 L CA -0.813 54.152 54.840 0.208 0.000 0.821 94 L CB 1.762 43.879 42.059 0.096 0.000 1.279 94 L HN 0.624 nan 8.230 nan 0.000 0.412 95 L N 3.207 124.561 121.223 0.218 0.000 2.329 95 L HA 0.751 5.091 4.340 -0.000 0.000 0.279 95 L C -0.017 176.941 176.870 0.146 0.000 1.014 95 L CA -0.244 54.715 54.840 0.198 0.000 0.814 95 L CB 1.818 43.957 42.059 0.133 0.000 1.257 95 L HN 0.609 nan 8.230 nan 0.000 0.424 96 A N 3.047 125.970 122.820 0.171 0.000 2.319 96 A HA 0.798 5.118 4.320 -0.000 0.000 0.310 96 A C -1.329 176.289 177.584 0.057 0.000 1.152 96 A CA -0.614 51.475 52.037 0.088 0.000 0.783 96 A CB 1.565 20.611 19.000 0.077 0.000 1.184 96 A HN 0.485 nan 8.150 nan 0.000 0.474 97 V N 2.009 121.926 119.914 0.006 0.000 2.686 97 V HA 0.857 4.977 4.120 -0.000 0.000 0.306 97 V C -0.423 175.683 176.094 0.021 0.000 1.065 97 V CA 0.265 62.551 62.300 -0.023 0.000 0.894 97 V CB 1.756 33.494 31.823 -0.142 0.000 1.004 97 V HN 1.753 nan 8.190 nan 0.000 0.424 98 A N 4.865 127.705 122.820 0.035 0.000 2.498 98 A HA 0.972 5.292 4.320 -0.000 0.000 0.298 98 A C -1.213 176.403 177.584 0.054 0.000 1.075 98 A CA -0.240 51.824 52.037 0.045 0.000 0.714 98 A CB 1.976 21.004 19.000 0.046 0.000 1.299 98 A HN 0.998 nan 8.150 nan 0.000 0.407 99 D N -0.609 119.811 120.400 0.033 0.000 2.867 99 D HA 0.176 4.816 4.640 -0.000 0.000 0.308 99 D C 0.320 176.588 176.300 -0.053 0.000 1.202 99 D CA 0.154 54.163 54.000 0.017 0.000 1.035 99 D CB 0.023 40.827 40.800 0.007 0.000 1.427 99 D HN 0.549 nan 8.370 nan 0.000 0.570 100 E N -1.056 119.056 120.200 -0.147 0.000 2.511 100 E HA 0.029 4.379 4.350 -0.000 0.000 0.196 100 E C 0.560 176.848 176.600 -0.519 0.000 1.066 100 E CA 0.613 56.720 56.400 -0.489 0.000 0.871 100 E CB -0.284 29.079 29.700 -0.562 0.000 0.863 100 E HN 0.358 nan 8.360 nan 0.000 0.520 101 T N -0.055 114.337 114.554 -0.271 0.000 3.023 101 T HA 0.422 4.772 4.350 -0.000 0.000 0.249 101 T C 0.463 175.077 174.700 -0.143 0.000 1.050 101 T CA 0.482 62.451 62.100 -0.218 0.000 1.088 101 T CB 0.669 69.418 68.868 -0.199 0.000 0.946 101 T HN 0.378 nan 8.240 nan 0.000 0.480 102 A N 0.316 123.077 122.820 -0.098 0.000 2.515 102 A HA 0.681 5.001 4.320 -0.000 0.000 0.292 102 A C -1.429 176.150 177.584 -0.008 0.000 1.065 102 A CA -0.800 51.212 52.037 -0.042 0.000 0.641 102 A CB 0.771 19.750 19.000 -0.035 0.000 1.306 102 A HN 0.072 nan 8.150 nan 0.000 0.441 103 S N -0.592 115.114 115.700 0.010 0.000 2.542 103 S HA 0.860 5.330 4.470 -0.000 0.000 0.293 103 S C -1.048 173.564 174.600 0.020 0.000 1.089 103 S CA -0.442 57.771 58.200 0.022 0.000 0.961 103 S CB 1.393 64.610 63.200 0.028 0.000 1.062 103 S HN 1.797 nan 8.310 nan 0.000 0.483 104 L N -0.593 120.643 121.223 0.021 0.000 2.724 104 L HA 0.661 5.001 4.340 -0.000 0.000 0.258 104 L C -1.403 175.476 176.870 0.015 0.000 0.967 104 L CA -0.985 53.866 54.840 0.019 0.000 0.891 104 L CB 0.428 42.502 42.059 0.026 0.000 1.456 104 L HN 0.406 nan 8.230 nan 0.000 0.416 105 I N 1.921 122.499 120.570 0.013 0.000 2.713 105 I HA 0.549 4.719 4.170 -0.000 0.000 0.300 105 I C -0.124 176.005 176.117 0.019 0.000 1.009 105 I CA -0.399 60.910 61.300 0.016 0.000 1.305 105 I CB 1.195 39.196 38.000 0.001 0.000 1.430 105 I HN 0.580 nan 8.210 nan 0.000 0.546 106 I N 2.984 123.580 120.570 0.044 0.000 2.571 106 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 106 I C -0.172 175.985 176.117 0.066 0.000 1.134 106 I CA -0.326 61.019 61.300 0.076 0.000 1.052 106 I CB 2.274 40.354 38.000 0.132 0.000 1.237 106 I HN 0.672 nan 8.210 nan 0.000 0.435 107 T N 0.906 115.357 114.554 -0.172 0.000 2.924 107 T HA 0.457 4.807 4.350 -0.000 0.000 0.291 107 T C 1.068 175.093 174.700 -1.126 0.000 1.045 107 T CA -0.368 61.407 62.100 -0.542 0.000 1.015 107 T CB 1.928 70.597 68.868 -0.331 0.000 1.103 107 T HN 0.662 nan 8.240 nan 0.000 0.496 108 G N 0.687 108.371 108.800 -1.860 0.000 2.653 108 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.212 108 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.212 108 G C 0.467 174.874 174.900 -0.823 0.000 1.138 108 G CA -0.174 43.697 45.100 -2.048 0.000 0.782 108 G HN 0.867 nan 8.290 nan 0.000 0.535 109 N N 0.800 119.176 118.700 -0.540 0.000 3.170 109 N HA 0.334 5.074 4.740 -0.000 0.000 0.305 109 N C 1.005 176.389 175.510 -0.209 0.000 1.499 109 N CA -0.147 52.728 53.050 -0.292 0.000 1.110 109 N CB 0.804 39.160 38.487 -0.219 0.000 1.390 109 N HN 0.116 nan 8.380 nan 0.000 0.508 110 G N 1.542 110.232 108.800 -0.184 0.000 2.379 110 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.281 110 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.281 110 G C -0.527 174.324 174.900 -0.081 0.000 0.855 110 G CA 0.611 45.655 45.100 -0.093 0.000 1.105 110 G HN 0.463 nan 8.290 nan 0.000 0.482 111 D N -1.151 119.185 120.400 -0.105 0.000 2.646 111 D HA 0.565 5.205 4.640 -0.000 0.000 0.245 111 D C -0.370 175.902 176.300 -0.048 0.000 1.099 111 D CA -0.465 53.490 54.000 -0.075 0.000 0.849 111 D CB 2.085 42.827 40.800 -0.096 0.000 1.448 111 D HN 0.021 nan 8.370 nan 0.000 0.489 112 V N 3.664 123.567 119.914 -0.018 0.000 2.383 112 V HA 0.231 4.351 4.120 -0.000 0.000 0.264 112 V C -0.140 175.956 176.094 0.003 0.000 1.001 112 V CA -0.704 61.599 62.300 0.005 0.000 0.828 112 V CB 1.219 33.059 31.823 0.029 0.000 1.069 112 V HN 0.369 nan 8.190 nan 0.000 0.451 113 V N 3.120 123.030 119.914 -0.006 0.000 2.546 113 V HA 0.365 4.484 4.120 -0.000 0.000 0.284 113 V C 0.273 176.369 176.094 0.003 0.000 1.050 113 V CA -0.193 62.104 62.300 -0.005 0.000 0.981 113 V CB 1.662 33.476 31.823 -0.015 0.000 0.990 113 V HN 0.886 nan 8.190 nan 0.000 0.474 114 Q N 6.069 125.872 119.800 0.005 0.000 2.798 114 Q HA 0.340 4.680 4.340 -0.000 0.000 0.250 114 Q C -2.280 173.723 176.000 0.005 0.000 1.006 114 Q CA -1.628 54.180 55.803 0.008 0.000 0.759 114 Q CB 1.345 30.091 28.738 0.013 0.000 1.201 114 Q HN 0.656 nan 8.270 nan 0.000 0.486 115 P HA -0.132 nan 4.420 nan 0.000 0.272 115 P C 0.304 177.607 177.300 0.004 0.000 1.225 115 P CA 0.230 63.331 63.100 0.000 0.000 0.800 115 P CB 0.918 32.617 31.700 -0.002 0.000 0.894 116 E N 0.214 120.416 120.200 0.003 0.000 2.169 116 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 116 E C 0.682 177.288 176.600 0.010 0.000 1.016 116 E CA 1.641 58.044 56.400 0.006 0.000 0.817 116 E CB -0.159 29.544 29.700 0.004 0.000 0.736 116 E HN 0.410 nan 8.360 nan 0.000 0.462 117 N N -0.344 118.364 118.700 0.013 0.000 2.475 117 N HA 0.035 4.775 4.740 -0.000 0.000 0.272 117 N C -1.046 174.479 175.510 0.025 0.000 1.482 117 N CA 0.200 53.262 53.050 0.020 0.000 0.863 117 N CB 1.167 39.666 38.487 0.020 0.000 1.400 117 N HN -0.054 nan 8.380 nan 0.000 0.489 118 D N 0.433 120.845 120.400 0.021 0.000 3.041 118 D HA -0.176 4.464 4.640 -0.000 0.000 0.220 118 D C -0.414 175.901 176.300 0.024 0.000 1.157 118 D CA 0.500 54.515 54.000 0.025 0.000 0.876 118 D CB -1.041 39.781 40.800 0.036 0.000 1.107 118 D HN 0.280 nan 8.370 nan 0.000 0.422 119 L N 0.979 122.212 121.223 0.017 0.000 2.260 119 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 119 L C -0.365 176.508 176.870 0.004 0.000 1.057 119 L CA -0.076 54.772 54.840 0.012 0.000 0.811 119 L CB 0.540 42.604 42.059 0.009 0.000 1.184 119 L HN 0.073 nan 8.230 nan 0.000 0.429 120 I N 5.226 125.797 120.570 0.003 0.000 2.465 120 I HA 0.709 4.879 4.170 -0.000 0.000 0.291 120 I C -0.408 175.702 176.117 -0.013 0.000 1.014 120 I CA -0.699 60.599 61.300 -0.003 0.000 1.093 120 I CB 1.907 39.910 38.000 0.006 0.000 1.267 120 I HN 0.752 nan 8.210 nan 0.000 0.431 121 A N 8.228 131.034 122.820 -0.024 0.000 2.476 121 A HA 0.793 5.113 4.320 -0.000 0.000 0.280 121 A C -0.804 176.751 177.584 -0.047 0.000 1.081 121 A CA -0.419 51.595 52.037 -0.037 0.000 0.753 121 A CB 0.943 19.915 19.000 -0.047 0.000 1.248 121 A HN 0.729 nan 8.150 nan 0.000 0.424 122 I N -0.556 119.990 120.570 -0.041 0.000 3.145 122 I HA 0.989 5.159 4.170 -0.000 0.000 0.313 122 I C 0.349 176.440 176.117 -0.043 0.000 1.122 122 I CA -0.514 60.761 61.300 -0.041 0.000 0.987 122 I CB 2.195 40.185 38.000 -0.016 0.000 1.236 122 I HN 1.799 nan 8.210 nan 0.000 0.453 123 G N 1.956 110.732 108.800 -0.041 0.000 2.746 123 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.685 123 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.685 123 G C 0.139 175.020 174.900 -0.033 0.000 1.350 123 G CA -0.134 44.946 45.100 -0.034 0.000 0.837 123 G HN 0.958 nan 8.290 nan 0.000 0.564 124 S N -0.031 115.671 115.700 0.004 0.000 2.426 124 S HA -0.283 4.187 4.470 -0.000 0.000 0.259 124 S C 2.538 177.177 174.600 0.066 0.000 1.096 124 S CA 3.156 61.402 58.200 0.076 0.000 1.219 124 S CB -0.703 62.618 63.200 0.202 0.000 1.124 124 S HN 2.075 nan 8.310 nan 0.000 0.436 125 G N 0.194 109.056 108.800 0.103 0.000 2.920 125 G HA2 0.329 4.289 3.960 -0.000 0.000 0.208 125 G HA3 0.329 4.289 3.960 -0.000 0.000 0.208 125 G C 1.182 176.001 174.900 -0.135 0.000 1.159 125 G CA 0.664 45.848 45.100 0.141 0.000 0.784 125 G HN 0.596 nan 8.290 nan 0.000 0.535 126 G N 2.154 110.860 108.800 -0.157 0.000 2.719 126 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 126 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 126 G C 0.058 174.822 174.900 -0.227 0.000 1.234 126 G CA 1.415 46.422 45.100 -0.155 0.000 0.788 126 G HN 0.401 nan 8.290 nan 0.000 0.619 127 P HA -0.158 nan 4.420 nan 0.000 0.215 127 P C 1.393 178.532 177.300 -0.267 0.000 1.157 127 P CA 1.593 64.482 63.100 -0.351 0.000 0.874 127 P CB -0.226 31.209 31.700 -0.441 0.000 0.790 128 Y N -0.082 120.222 120.300 0.007 0.000 2.165 128 Y HA -0.142 4.408 4.550 -0.000 0.000 0.286 128 Y C 2.589 178.492 175.900 0.005 0.000 1.155 128 Y CA 0.737 58.842 58.100 0.008 0.000 1.164 128 Y CB -2.049 36.417 38.460 0.010 0.000 0.978 128 Y HN -0.074 nan 8.280 nan 0.000 0.513 129 A N -0.089 122.776 122.820 0.075 0.000 1.898 129 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 129 A C 2.300 179.892 177.584 0.014 0.000 1.181 129 A CA 1.595 53.657 52.037 0.041 0.000 0.620 129 A CB -0.847 18.157 19.000 0.007 0.000 0.819 129 A HN 0.537 nan 8.150 nan 0.000 0.442 130 Q N -0.346 119.444 119.800 -0.018 0.000 2.061 130 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 130 Q C 2.230 178.233 176.000 0.005 0.000 0.984 130 Q CA 1.829 57.622 55.803 -0.017 0.000 0.846 130 Q CB -0.387 28.326 28.738 -0.041 0.000 0.902 130 Q HN 0.599 nan 8.270 nan 0.000 0.421 131 A N 0.934 123.766 122.820 0.019 0.000 1.859 131 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 131 A C 2.321 179.928 177.584 0.039 0.000 1.198 131 A CA 2.318 54.377 52.037 0.038 0.000 0.629 131 A CB -1.326 17.716 19.000 0.071 0.000 0.830 131 A HN 0.601 nan 8.150 nan 0.000 0.446 132 A N -0.478 122.372 122.820 0.050 0.000 1.877 132 A HA 0.160 4.480 4.320 -0.000 0.000 0.216 132 A C 2.543 180.145 177.584 0.030 0.000 1.186 132 A CA 2.314 54.377 52.037 0.043 0.000 0.620 132 A CB -1.160 17.872 19.000 0.053 0.000 0.822 132 A HN 1.243 nan 8.150 nan 0.000 0.443 133 A N -0.388 122.447 122.820 0.025 0.000 1.940 133 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 133 A C 2.182 179.775 177.584 0.015 0.000 1.176 133 A CA 2.252 54.299 52.037 0.017 0.000 0.631 133 A CB -0.433 18.573 19.000 0.010 0.000 0.814 133 A HN 0.493 nan 8.150 nan 0.000 0.446 134 R N -0.130 120.379 120.500 0.015 0.000 2.062 134 R HA 0.033 4.373 4.340 -0.000 0.000 0.231 134 R C 2.298 178.607 176.300 0.015 0.000 1.136 134 R CA 1.841 57.949 56.100 0.014 0.000 0.948 134 R CB -0.877 29.431 30.300 0.013 0.000 0.845 134 R HN 0.381 nan 8.270 nan 0.000 0.430 135 A N 0.608 123.439 122.820 0.018 0.000 1.859 135 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 135 A C 2.018 179.611 177.584 0.016 0.000 1.198 135 A CA 1.715 53.763 52.037 0.017 0.000 0.629 135 A CB -0.919 18.093 19.000 0.021 0.000 0.830 135 A HN 0.289 nan 8.150 nan 0.000 0.446 136 L N -0.863 120.370 121.223 0.016 0.000 1.970 136 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 136 L C 2.481 179.358 176.870 0.012 0.000 1.071 136 L CA 1.971 56.819 54.840 0.014 0.000 0.751 136 L CB -0.990 41.078 42.059 0.015 0.000 0.889 136 L HN 0.506 nan 8.230 nan 0.000 0.432 137 L N -0.890 120.341 121.223 0.013 0.000 2.450 137 L HA -0.213 4.127 4.340 -0.000 0.000 0.225 137 L C 1.433 178.310 176.870 0.013 0.000 1.145 137 L CA 1.313 56.161 54.840 0.013 0.000 0.801 137 L CB -0.110 41.958 42.059 0.015 0.000 0.924 137 L HN 0.389 nan 8.230 nan 0.000 0.447 138 E N -1.347 118.860 120.200 0.012 0.000 2.660 138 E HA 0.148 4.498 4.350 -0.000 0.000 0.216 138 E C -0.018 176.589 176.600 0.010 0.000 0.986 138 E CA -0.120 56.287 56.400 0.011 0.000 1.037 138 E CB 0.443 30.150 29.700 0.011 0.000 1.041 138 E HN 0.413 nan 8.360 nan 0.000 0.480 139 N N 0.477 119.183 118.700 0.010 0.000 2.073 139 N HA 0.017 4.757 4.740 -0.000 0.000 0.227 139 N C -0.542 174.973 175.510 0.008 0.000 1.367 139 N CA 0.363 53.418 53.050 0.009 0.000 0.775 139 N CB 1.670 40.163 38.487 0.009 0.000 1.234 139 N HN 0.121 nan 8.380 nan 0.000 0.512 140 T N -2.606 111.953 114.554 0.008 0.000 2.821 140 T HA 0.378 4.728 4.350 -0.000 0.000 0.306 140 T C -0.005 174.698 174.700 0.006 0.000 1.313 140 T CA -0.488 61.616 62.100 0.006 0.000 1.012 140 T CB 2.359 71.231 68.868 0.006 0.000 1.298 140 T HN -0.288 nan 8.240 nan 0.000 0.502 141 E N 0.738 120.940 120.200 0.004 0.000 2.479 141 E HA 0.259 4.609 4.350 -0.000 0.000 0.193 141 E C 0.809 177.410 176.600 0.001 0.000 1.049 141 E CA -0.182 56.220 56.400 0.004 0.000 0.870 141 E CB -0.152 29.550 29.700 0.003 0.000 0.944 141 E HN 0.594 nan 8.360 nan 0.000 0.492 142 L N 1.900 123.122 121.223 -0.001 0.000 2.535 142 L HA -0.115 4.225 4.340 -0.000 0.000 0.301 142 L C 1.108 177.971 176.870 -0.010 0.000 1.275 142 L CA 0.374 55.209 54.840 -0.007 0.000 0.843 142 L CB -0.039 42.018 42.059 -0.004 0.000 1.094 142 L HN 0.055 nan 8.230 nan 0.000 0.532 143 S N 0.923 116.607 115.700 -0.026 0.000 2.693 143 S HA 0.512 4.982 4.470 -0.000 0.000 0.276 143 S C 0.918 175.498 174.600 -0.033 0.000 1.192 143 S CA -0.364 57.813 58.200 -0.040 0.000 0.994 143 S CB 1.639 64.781 63.200 -0.097 0.000 1.012 143 S HN 0.700 nan 8.310 nan 0.000 0.550 144 A N 1.763 124.567 122.820 -0.027 0.000 1.859 144 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 144 A C 2.262 179.832 177.584 -0.023 0.000 1.209 144 A CA 2.198 54.230 52.037 -0.008 0.000 0.639 144 A CB -1.268 17.743 19.000 0.019 0.000 0.835 144 A HN 0.988 nan 8.150 nan 0.000 0.450 145 R N -0.204 120.264 120.500 -0.053 0.000 2.096 145 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 145 R C 2.066 178.351 176.300 -0.026 0.000 1.139 145 R CA 2.079 58.152 56.100 -0.045 0.000 0.952 145 R CB -0.424 29.830 30.300 -0.077 0.000 0.854 145 R HN 0.706 nan 8.270 nan 0.000 0.436 146 E N 0.165 120.345 120.200 -0.033 0.000 2.085 146 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 146 E C 2.071 178.672 176.600 0.001 0.000 0.994 146 E CA 1.693 58.084 56.400 -0.015 0.000 0.801 146 E CB -0.096 29.591 29.700 -0.022 0.000 0.743 146 E HN 0.445 nan 8.360 nan 0.000 0.453 147 I N 0.762 121.331 120.570 -0.002 0.000 2.133 147 I HA -0.258 3.912 4.170 -0.000 0.000 0.238 147 I C 2.570 178.692 176.117 0.009 0.000 1.074 147 I CA 0.932 62.236 61.300 0.007 0.000 1.342 147 I CB -0.377 37.626 38.000 0.006 0.000 1.053 147 I HN 0.087 nan 8.210 nan 0.000 0.404 148 A N 0.243 123.063 122.820 -0.000 0.000 1.927 148 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 148 A C 2.263 179.838 177.584 -0.016 0.000 1.185 148 A CA 1.842 53.871 52.037 -0.013 0.000 0.639 148 A CB -0.571 18.418 19.000 -0.019 0.000 0.820 148 A HN 0.427 nan 8.150 nan 0.000 0.451 149 E N -0.154 120.056 120.200 0.016 0.000 2.006 149 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 149 E C 2.098 178.764 176.600 0.110 0.000 0.993 149 E CA 1.406 57.853 56.400 0.079 0.000 0.808 149 E CB -0.303 29.458 29.700 0.101 0.000 0.764 149 E HN 0.664 nan 8.360 nan 0.000 0.449 150 K N 0.639 121.084 120.400 0.074 0.000 2.103 150 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 150 K C 2.141 178.783 176.600 0.070 0.000 1.048 150 K CA 1.206 57.537 56.287 0.073 0.000 0.930 150 K CB -0.156 32.370 32.500 0.044 0.000 0.716 150 K HN 0.048 nan 8.250 nan 0.000 0.444 151 A N 1.648 124.495 122.820 0.046 0.000 1.877 151 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 151 A C 2.106 179.713 177.584 0.039 0.000 1.186 151 A CA 1.056 53.117 52.037 0.039 0.000 0.620 151 A CB -0.667 18.344 19.000 0.019 0.000 0.822 151 A HN 0.243 nan 8.150 nan 0.000 0.443 152 L N -0.517 120.709 121.223 0.005 0.000 2.079 152 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 152 L C 1.740 178.634 176.870 0.040 0.000 1.081 152 L CA 2.016 56.827 54.840 -0.049 0.000 0.752 152 L CB -0.486 41.415 42.059 -0.264 0.000 0.896 152 L HN 0.381 nan 8.230 nan 0.000 0.433 153 D N -0.325 120.172 120.400 0.160 0.000 2.149 153 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 153 D C 2.225 178.638 176.300 0.187 0.000 0.972 153 D CA 0.785 54.931 54.000 0.243 0.000 0.835 153 D CB 0.132 41.094 40.800 0.271 0.000 0.966 153 D HN 0.236 nan 8.370 nan 0.000 0.476 154 I N 1.374 122.019 120.570 0.124 0.000 2.179 154 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 154 I C 2.511 178.683 176.117 0.092 0.000 1.088 154 I CA 0.706 62.066 61.300 0.100 0.000 1.357 154 I CB -1.318 36.731 38.000 0.082 0.000 1.051 154 I HN -0.119 nan 8.210 nan 0.000 0.409 155 A N 1.156 124.035 122.820 0.097 0.000 1.892 155 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 155 A C 2.473 180.091 177.584 0.056 0.000 1.188 155 A CA 2.198 54.312 52.037 0.128 0.000 0.631 155 A CB -1.477 17.584 19.000 0.101 0.000 0.822 155 A HN 0.454 nan 8.150 nan 0.000 0.447 156 G N -0.996 107.782 108.800 -0.036 0.000 2.498 156 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 156 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 156 G C 1.018 175.913 174.900 -0.008 0.000 1.119 156 G CA 1.192 46.171 45.100 -0.201 0.000 0.766 156 G HN 0.491 nan 8.290 nan 0.000 0.552 157 D N 0.281 120.748 120.400 0.111 0.000 2.183 157 D HA 0.018 4.658 4.640 -0.000 0.000 0.205 157 D C 2.568 178.863 176.300 -0.009 0.000 0.962 157 D CA 0.157 54.228 54.000 0.118 0.000 0.849 157 D CB 0.122 40.984 40.800 0.104 0.000 0.978 157 D HN 0.253 nan 8.370 nan 0.000 0.488 158 I N 0.511 121.031 120.570 -0.083 0.000 2.206 158 I HA -0.076 4.094 4.170 -0.000 0.000 0.239 158 I C 1.281 177.232 176.117 -0.276 0.000 1.078 158 I CA 0.273 61.419 61.300 -0.258 0.000 1.367 158 I CB -0.781 36.916 38.000 -0.504 0.000 1.078 158 I HN 0.032 nan 8.210 nan 0.000 0.413 159 C N 3.525 122.726 119.300 -0.165 0.000 2.627 159 C HA 0.115 4.575 4.460 -0.000 0.000 0.404 159 C C 2.112 177.068 174.990 -0.058 0.000 1.340 159 C CA -0.569 58.438 59.018 -0.019 0.000 1.758 159 C CB -0.640 27.218 27.740 0.196 0.000 2.501 159 C HN 0.274 nan 8.230 nan 0.000 0.588 160 I N 4.977 125.454 120.570 -0.155 0.000 2.830 160 I HA -0.055 4.115 4.170 -0.000 0.000 0.263 160 I C 0.930 176.813 176.117 -0.390 0.000 1.230 160 I CA 1.587 62.703 61.300 -0.307 0.000 1.480 160 I CB -0.560 37.169 38.000 -0.453 0.000 1.095 160 I HN 0.770 nan 8.210 nan 0.000 0.455 161 Y N -0.112 120.207 120.300 0.031 0.000 2.507 161 Y HA 0.194 4.744 4.550 -0.000 0.000 0.254 161 Y C 0.673 176.582 175.900 0.014 0.000 1.171 161 Y CA -0.231 57.883 58.100 0.024 0.000 1.238 161 Y CB 0.146 38.623 38.460 0.029 0.000 1.148 161 Y HN -0.136 nan 8.280 nan 0.000 0.525 162 T N 1.597 116.208 114.554 0.095 0.000 2.824 162 T HA 0.323 4.673 4.350 -0.000 0.000 0.282 162 T C -0.221 174.458 174.700 -0.035 0.000 0.993 162 T CA -0.907 61.215 62.100 0.038 0.000 0.967 162 T CB 1.251 70.135 68.868 0.028 0.000 0.960 162 T HN 0.246 nan 8.240 nan 0.000 0.441 163 N N 0.941 119.623 118.700 -0.029 0.000 2.776 163 N HA 0.320 5.060 4.740 -0.000 0.000 0.319 163 N C -0.133 175.258 175.510 -0.198 0.000 1.316 163 N CA -0.668 52.359 53.050 -0.038 0.000 0.890 163 N CB 0.163 38.708 38.487 0.097 0.000 1.165 163 N HN 0.518 nan 8.380 nan 0.000 0.596 164 H N -2.443 116.725 119.070 0.163 0.000 2.505 164 H HA 0.325 4.881 4.556 -0.000 0.000 0.286 164 H C -1.073 174.338 175.328 0.137 0.000 1.072 164 H CA -0.641 55.498 56.048 0.152 0.000 1.141 164 H CB -0.365 29.417 29.762 0.034 0.000 1.550 164 H HN 0.392 nan 8.280 nan 0.000 0.547 165 F N 1.953 122.003 119.950 0.167 0.000 2.427 165 F HA 0.302 4.829 4.527 -0.000 0.000 0.352 165 F C -0.212 175.784 175.800 0.327 0.000 1.100 165 F CA -0.463 57.625 58.000 0.148 0.000 1.191 165 F CB 0.354 39.410 39.000 0.095 0.000 1.128 165 F HN 0.133 nan 8.300 nan 0.000 0.533 166 H N 2.193 120.892 119.070 -0.619 0.000 2.737 166 H HA 0.634 5.190 4.556 -0.000 0.000 0.358 166 H C -0.804 174.266 175.328 -0.430 0.000 1.187 166 H CA -1.588 54.254 56.048 -0.343 0.000 1.221 166 H CB 1.983 31.617 29.762 -0.214 0.000 1.799 166 H HN 0.514 nan 8.280 nan 0.000 0.568 167 T N 2.042 116.574 114.554 -0.036 0.000 3.548 167 T HA 0.387 4.737 4.350 -0.000 0.000 0.329 167 T C -0.989 173.710 174.700 -0.001 0.000 0.960 167 T CA -0.454 61.646 62.100 -0.001 0.000 1.041 167 T CB 0.384 69.318 68.868 0.110 0.000 1.065 167 T HN 0.228 nan 8.240 nan 0.000 0.459 168 I N 2.932 123.502 120.570 0.000 0.000 2.465 168 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 168 I C -0.131 175.992 176.117 0.011 0.000 1.014 168 I CA -0.698 60.601 61.300 -0.002 0.000 1.093 168 I CB 1.785 39.783 38.000 -0.002 0.000 1.267 168 I HN 0.348 nan 8.210 nan 0.000 0.431 169 E N 4.919 125.128 120.200 0.014 0.000 2.176 169 E HA 0.436 4.786 4.350 -0.000 0.000 0.267 169 E C -0.851 175.765 176.600 0.027 0.000 0.893 169 E CA -0.495 55.918 56.400 0.022 0.000 0.761 169 E CB 2.432 32.145 29.700 0.022 0.000 1.133 169 E HN 0.578 nan 8.360 nan 0.000 0.409 170 E N 2.001 122.222 120.200 0.034 0.000 2.259 170 E HA 0.621 4.971 4.350 -0.000 0.000 0.257 170 E C -1.274 175.371 176.600 0.076 0.000 0.998 170 E CA -0.894 55.536 56.400 0.052 0.000 0.866 170 E CB 1.210 30.934 29.700 0.039 0.000 1.220 170 E HN 0.121 nan 8.360 nan 0.000 0.415 171 L N 1.025 122.316 121.223 0.113 0.000 2.543 171 L HA 0.362 4.702 4.340 -0.000 0.000 0.265 171 L C -1.661 175.293 176.870 0.140 0.000 0.945 171 L CA -0.078 54.841 54.840 0.131 0.000 0.869 171 L CB 2.194 44.346 42.059 0.155 0.000 1.294 171 L HN 0.384 nan 8.230 nan 0.000 0.405 172 S N 3.542 119.293 115.700 0.084 0.000 2.498 172 S HA 0.479 4.949 4.470 -0.000 0.000 0.317 172 S C -0.303 174.257 174.600 -0.067 0.000 1.090 172 S CA -0.290 57.854 58.200 -0.093 0.000 1.089 172 S CB 0.734 63.904 63.200 -0.051 0.000 0.997 172 S HN 0.634 nan 8.310 nan 0.000 0.470 173 Y N 1.282 121.508 120.300 -0.124 0.000 2.425 173 Y HA 0.477 5.027 4.550 -0.000 0.000 0.261 173 Y C 0.257 176.093 175.900 -0.107 0.000 1.084 173 Y CA -0.920 57.130 58.100 -0.083 0.000 1.248 173 Y CB -0.616 37.815 38.460 -0.050 0.000 1.270 173 Y HN 0.413 nan 8.280 nan 0.000 0.524 174 K N 0.000 120.057 120.400 -0.572 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.051 56.287 -0.393 0.000 0.838 174 K CB 0.000 32.292 32.500 -0.347 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543