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 1ht1_1_D 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 0.000 174.726 174.700 0.043 0.000 1.109 1 T CA 0.000 62.126 62.100 0.044 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 T N 5.105 119.679 114.554 0.033 0.000 2.881 2 T HA 0.671 5.021 4.350 0.000 0.000 0.290 2 T C -0.835 173.869 174.700 0.007 0.000 1.000 2 T CA -0.760 61.359 62.100 0.031 0.000 0.978 2 T CB 0.971 69.872 68.868 0.055 0.000 0.997 2 T HN 0.636 nan 8.240 nan 0.000 0.443 3 I N 3.625 124.193 120.570 -0.002 0.000 2.436 3 I HA 0.535 4.705 4.170 0.000 0.000 0.289 3 I C -0.423 175.692 176.117 -0.004 0.000 1.010 3 I CA -0.921 60.374 61.300 -0.009 0.000 1.098 3 I CB 1.578 39.575 38.000 -0.004 0.000 1.266 3 I HN 0.358 nan 8.210 nan 0.000 0.434 4 V N 4.205 124.111 119.914 -0.013 0.000 2.604 4 V HA 0.601 4.721 4.120 0.000 0.000 0.305 4 V C -0.038 176.049 176.094 -0.012 0.000 1.043 4 V CA -0.658 61.633 62.300 -0.014 0.000 0.888 4 V CB 2.068 33.876 31.823 -0.025 0.000 0.995 4 V HN 0.799 nan 8.190 nan 0.000 0.429 5 S N 3.079 118.778 115.700 -0.001 0.000 2.779 5 S HA 0.716 5.186 4.470 0.000 0.000 0.293 5 S C -0.972 173.636 174.600 0.013 0.000 1.150 5 S CA -0.363 57.842 58.200 0.008 0.000 1.057 5 S CB 1.186 64.398 63.200 0.019 0.000 1.021 5 S HN 0.523 nan 8.310 nan 0.000 0.485 6 V N 5.269 125.191 119.914 0.013 0.000 2.630 6 V HA 0.680 4.800 4.120 0.000 0.000 0.305 6 V C 0.233 176.352 176.094 0.041 0.000 1.046 6 V CA -0.907 61.406 62.300 0.020 0.000 0.934 6 V CB 1.830 33.658 31.823 0.009 0.000 1.003 6 V HN 0.835 nan 8.190 nan 0.000 0.451 7 R N 3.133 123.664 120.500 0.051 0.000 2.686 7 R HA 0.826 5.166 4.340 0.000 0.000 0.286 7 R C -0.937 175.404 176.300 0.069 0.000 0.969 7 R CA -0.783 55.366 56.100 0.080 0.000 0.898 7 R CB 1.731 32.088 30.300 0.094 0.000 1.183 7 R HN 0.860 nan 8.270 nan 0.000 0.456 8 R N 3.511 124.056 120.500 0.075 0.000 3.070 8 R HA 0.079 4.419 4.340 0.000 0.000 0.249 8 R C -1.516 174.789 176.300 0.009 0.000 1.124 8 R CA -0.509 55.618 56.100 0.045 0.000 1.111 8 R CB 0.675 30.999 30.300 0.041 0.000 1.268 8 R HN 0.943 nan 8.270 nan 0.000 0.466 9 N N 2.796 121.469 118.700 -0.045 0.000 2.573 9 N HA -0.174 4.566 4.740 0.000 0.000 0.280 9 N C 0.505 175.750 175.510 -0.441 0.000 1.187 9 N CA 1.690 54.647 53.050 -0.155 0.000 0.717 9 N CB -0.977 37.455 38.487 -0.093 0.000 0.899 9 N HN 1.124 nan 8.380 nan 0.000 0.546 10 G N 0.461 108.911 108.800 -0.582 0.000 2.380 10 G HA2 -0.324 3.636 3.960 0.000 0.000 0.298 10 G HA3 -0.324 3.636 3.960 0.000 0.000 0.298 10 G C -0.362 173.762 174.900 -1.293 0.000 0.989 10 G CA 0.952 45.169 45.100 -1.472 0.000 0.836 10 G HN 0.888 nan 8.290 nan 0.000 0.511 11 H N -1.592 117.222 119.070 -0.427 0.000 3.078 11 H HA 0.516 5.072 4.556 0.000 0.000 0.319 11 H C -0.776 174.545 175.328 -0.012 0.000 0.995 11 H CA -0.587 55.356 56.048 -0.174 0.000 1.417 11 H CB 1.551 31.241 29.762 -0.121 0.000 1.598 11 H HN 0.202 nan 8.280 nan 0.000 0.515 12 V N 5.193 125.234 119.914 0.213 0.000 2.448 12 V HA 0.607 4.727 4.120 0.000 0.000 0.295 12 V C -0.269 175.890 176.094 0.109 0.000 1.025 12 V CA -0.574 61.828 62.300 0.170 0.000 0.859 12 V CB 1.434 33.384 31.823 0.212 0.000 0.988 12 V HN 0.526 nan 8.190 nan 0.000 0.431 13 V N 5.181 125.131 119.914 0.060 0.000 3.158 13 V HA 0.747 4.867 4.120 0.000 0.000 0.315 13 V C -0.665 175.438 176.094 0.015 0.000 1.148 13 V CA -0.849 61.466 62.300 0.025 0.000 1.042 13 V CB 2.285 34.101 31.823 -0.011 0.000 1.101 13 V HN 0.727 nan 8.190 nan 0.000 0.448 14 I N 1.282 121.853 120.570 0.000 0.000 2.586 14 I HA 0.735 4.905 4.170 0.000 0.000 0.288 14 I C -0.372 175.731 176.117 -0.023 0.000 1.147 14 I CA -0.633 60.665 61.300 -0.003 0.000 1.047 14 I CB 1.865 39.872 38.000 0.012 0.000 1.244 14 I HN 1.031 nan 8.210 nan 0.000 0.429 15 A N 4.472 127.267 122.820 -0.042 0.000 2.343 15 A HA 0.944 5.264 4.320 0.000 0.000 0.316 15 A C -0.326 177.230 177.584 -0.048 0.000 1.104 15 A CA -0.485 51.508 52.037 -0.074 0.000 0.768 15 A CB 1.688 20.591 19.000 -0.160 0.000 1.213 15 A HN 0.805 nan 8.150 nan 0.000 0.456 16 G N 0.937 109.731 108.800 -0.010 0.000 2.569 16 G HA2 0.613 4.573 3.960 0.000 0.000 0.300 16 G HA3 0.613 4.573 3.960 0.000 0.000 0.300 16 G C -0.717 174.255 174.900 0.120 0.000 1.269 16 G CA -0.333 44.776 45.100 0.016 0.000 0.959 16 G HN 0.799 nan 8.290 nan 0.000 0.478 17 D N -1.305 119.169 120.400 0.122 0.000 2.475 17 D HA 0.484 5.124 4.640 0.000 0.000 0.286 17 D C 0.728 177.152 176.300 0.207 0.000 1.205 17 D CA 0.054 54.173 54.000 0.197 0.000 1.092 17 D CB 1.319 42.180 40.800 0.103 0.000 1.147 17 D HN 0.731 nan 8.370 nan 0.000 0.575 18 G N -1.132 107.782 108.800 0.190 0.000 4.385 18 G HA2 0.039 3.999 3.960 0.000 0.000 0.283 18 G HA3 0.039 3.999 3.960 0.000 0.000 0.283 18 G C 0.010 174.878 174.900 -0.053 0.000 1.020 18 G CA -0.300 44.840 45.100 0.068 0.000 0.790 18 G HN 0.449 nan 8.290 nan 0.000 0.420 19 Q N 0.936 120.735 119.800 -0.002 0.000 2.293 19 Q HA 0.667 5.007 4.340 0.000 0.000 0.251 19 Q C -0.514 175.486 176.000 0.000 0.000 0.930 19 Q CA -0.343 55.459 55.803 -0.002 0.000 0.893 19 Q CB 1.350 30.109 28.738 0.035 0.000 1.215 19 Q HN 0.203 nan 8.270 nan 0.000 0.425 20 A N 3.117 125.937 122.820 -0.001 0.000 2.330 20 A HA 0.631 4.951 4.320 0.000 0.000 0.313 20 A C -0.971 176.630 177.584 0.028 0.000 1.124 20 A CA -0.528 51.513 52.037 0.007 0.000 0.774 20 A CB 1.748 20.745 19.000 -0.005 0.000 1.198 20 A HN 0.695 nan 8.150 nan 0.000 0.465 21 T N 2.424 117.001 114.554 0.038 0.000 2.841 21 T HA 0.589 4.939 4.350 0.000 0.000 0.283 21 T C -0.799 173.921 174.700 0.034 0.000 1.000 21 T CA -0.264 61.875 62.100 0.064 0.000 0.977 21 T CB 1.234 70.191 68.868 0.149 0.000 0.979 21 T HN 0.597 nan 8.240 nan 0.000 0.446 22 L N 3.107 124.355 121.223 0.043 0.000 2.377 22 L HA 0.582 4.922 4.340 0.000 0.000 0.270 22 L C 0.776 177.671 176.870 0.043 0.000 0.991 22 L CA 0.245 55.102 54.840 0.028 0.000 0.851 22 L CB -0.049 42.022 42.059 0.021 0.000 1.218 22 L HN 0.961 nan 8.230 nan 0.000 0.420 23 G N 4.301 113.127 108.800 0.043 0.000 2.557 23 G HA2 -0.355 3.605 3.960 0.000 0.000 0.292 23 G HA3 -0.355 3.605 3.960 0.000 0.000 0.292 23 G C 0.355 175.318 174.900 0.105 0.000 1.162 23 G CA 0.445 45.580 45.100 0.058 0.000 0.964 23 G HN 0.661 nan 8.290 nan 0.000 0.541 24 N N 2.103 120.853 118.700 0.083 0.000 2.275 24 N HA 0.306 5.046 4.740 0.000 0.000 0.236 24 N C 0.214 175.761 175.510 0.062 0.000 1.154 24 N CA 1.057 54.159 53.050 0.087 0.000 0.866 24 N CB 0.865 39.385 38.487 0.055 0.000 1.093 24 N HN 1.016 nan 8.380 nan 0.000 0.515 25 T N -2.491 112.100 114.554 0.063 0.000 2.876 25 T HA 0.507 4.857 4.350 0.000 0.000 0.289 25 T C -0.030 174.699 174.700 0.049 0.000 1.014 25 T CA -0.719 61.407 62.100 0.043 0.000 0.986 25 T CB 2.127 71.012 68.868 0.029 0.000 1.021 25 T HN -0.229 nan 8.240 nan 0.000 0.458 26 V N 4.668 124.604 119.914 0.036 0.000 2.455 26 V HA 0.195 4.315 4.120 0.000 0.000 0.273 26 V C 1.413 177.517 176.094 0.017 0.000 1.045 26 V CA -0.437 61.882 62.300 0.032 0.000 0.976 26 V CB 0.592 32.428 31.823 0.021 0.000 0.993 26 V HN 1.061 nan 8.190 nan 0.000 0.475 27 M N 3.748 123.357 119.600 0.015 0.000 2.257 27 M HA 0.224 4.704 4.480 0.000 0.000 0.260 27 M C 0.936 177.230 176.300 -0.011 0.000 1.102 27 M CA 1.324 56.627 55.300 0.005 0.000 1.169 27 M CB 0.379 32.984 32.600 0.008 0.000 1.323 27 M HN 0.525 nan 8.290 nan 0.000 0.447 28 K N -0.546 119.841 120.400 -0.022 0.000 2.328 28 K HA 0.484 4.804 4.320 0.000 0.000 0.246 28 K C 0.107 176.661 176.600 -0.077 0.000 0.955 28 K CA -0.048 56.206 56.287 -0.054 0.000 0.817 28 K CB 1.843 34.308 32.500 -0.058 0.000 1.208 28 K HN 0.166 nan 8.250 nan 0.000 0.432 29 G N 1.315 110.037 108.800 -0.130 0.000 2.759 29 G HA2 -0.002 3.958 3.960 0.000 0.000 0.208 29 G HA3 -0.002 3.958 3.960 0.000 0.000 0.208 29 G C -0.286 174.381 174.900 -0.388 0.000 1.076 29 G CA -0.215 44.792 45.100 -0.155 0.000 0.789 29 G HN 0.745 nan 8.290 nan 0.000 0.546 30 N N 0.598 118.955 118.700 -0.571 0.000 2.699 30 N HA 0.346 5.086 4.740 0.000 0.000 0.317 30 N C -0.734 174.332 175.510 -0.739 0.000 1.661 30 N CA -0.441 51.854 53.050 -1.258 0.000 0.979 30 N CB 1.537 39.444 38.487 -0.967 0.000 1.329 30 N HN -0.119 nan 8.380 nan 0.000 0.497 31 V N 1.073 120.733 119.914 -0.424 0.000 2.508 31 V HA 0.044 4.164 4.120 0.000 0.000 0.281 31 V C 0.769 176.830 176.094 -0.054 0.000 1.041 31 V CA -0.410 61.791 62.300 -0.165 0.000 1.016 31 V CB 1.074 32.844 31.823 -0.089 0.000 0.984 31 V HN 0.465 nan 8.190 nan 0.000 0.478 32 K N 4.750 125.166 120.400 0.027 0.000 2.171 32 K HA 0.186 4.506 4.320 0.000 0.000 0.274 32 K C 0.695 177.348 176.600 0.088 0.000 1.110 32 K CA -0.107 56.249 56.287 0.115 0.000 0.952 32 K CB 0.020 32.590 32.500 0.118 0.000 1.309 32 K HN 0.590 nan 8.250 nan 0.000 0.414 33 K N 1.557 121.933 120.400 -0.040 0.000 2.417 33 K HA 0.098 4.418 4.320 0.000 0.000 0.196 33 K C -0.444 176.056 176.600 -0.168 0.000 1.023 33 K CA -0.037 56.016 56.287 -0.390 0.000 1.122 33 K CB 0.641 32.878 32.500 -0.438 0.000 0.850 33 K HN 0.186 nan 8.250 nan 0.000 0.521 34 V N 1.547 121.501 119.914 0.067 0.000 2.760 34 V HA 0.447 4.567 4.120 0.000 0.000 0.309 34 V C -0.566 175.592 176.094 0.107 0.000 1.077 34 V CA -1.096 61.264 62.300 0.100 0.000 0.910 34 V CB 1.989 33.838 31.823 0.043 0.000 1.008 34 V HN 0.331 nan 8.190 nan 0.000 0.424 35 R N 3.002 123.536 120.500 0.057 0.000 2.829 35 R HA 0.810 5.150 4.340 0.000 0.000 0.267 35 R C -1.326 174.937 176.300 -0.062 0.000 1.051 35 R CA -1.315 54.789 56.100 0.007 0.000 0.927 35 R CB 1.804 32.116 30.300 0.020 0.000 1.292 35 R HN 0.508 nan 8.270 nan 0.000 0.445 36 R N 0.474 120.944 120.500 -0.049 0.000 2.740 36 R HA 0.680 5.020 4.340 0.000 0.000 0.282 36 R C -0.826 175.454 176.300 -0.033 0.000 0.969 36 R CA -0.981 55.096 56.100 -0.039 0.000 0.918 36 R CB 1.957 32.255 30.300 -0.004 0.000 1.175 36 R HN 0.611 nan 8.270 nan 0.000 0.464 37 L N -0.899 120.323 121.223 -0.002 0.000 2.469 37 L HA 0.586 4.926 4.340 0.000 0.000 0.256 37 L C -0.988 175.970 176.870 0.147 0.000 1.006 37 L CA -1.328 53.544 54.840 0.054 0.000 0.832 37 L CB 1.395 43.482 42.059 0.045 0.000 1.421 37 L HN 0.681 nan 8.230 nan 0.000 0.410 38 Y N 1.949 122.228 120.300 -0.035 0.000 2.953 38 Y HA -0.252 4.298 4.550 0.000 0.000 0.113 38 Y C 0.563 176.444 175.900 -0.031 0.000 1.985 38 Y CA 0.855 58.925 58.100 -0.050 0.000 0.995 38 Y CB -1.457 36.947 38.460 -0.094 0.000 1.624 38 Y HN 0.999 nan 8.280 nan 0.000 0.335 39 N N 2.451 121.057 118.700 -0.156 0.000 2.708 39 N HA -0.230 4.510 4.740 0.000 0.000 0.251 39 N C 0.016 175.481 175.510 -0.074 0.000 1.017 39 N CA 1.777 54.735 53.050 -0.153 0.000 0.742 39 N CB -0.554 37.774 38.487 -0.266 0.000 0.943 39 N HN 0.706 nan 8.380 nan 0.000 0.539 40 D N -2.857 117.533 120.400 -0.017 0.000 3.070 40 D HA -0.243 4.397 4.640 0.000 0.000 0.220 40 D C 0.939 177.256 176.300 0.028 0.000 1.176 40 D CA 1.571 55.576 54.000 0.008 0.000 0.924 40 D CB -0.785 40.016 40.800 0.001 0.000 1.124 40 D HN 0.649 nan 8.370 nan 0.000 0.411 41 K N -0.440 119.984 120.400 0.041 0.000 2.116 41 K HA 0.079 4.399 4.320 0.000 0.000 0.203 41 K C 0.835 177.496 176.600 0.101 0.000 1.052 41 K CA 0.723 57.055 56.287 0.074 0.000 0.952 41 K CB 0.564 33.122 32.500 0.097 0.000 0.729 41 K HN 0.028 nan 8.250 nan 0.000 0.446 42 V N 4.149 124.140 119.914 0.129 0.000 2.427 42 V HA 0.196 4.316 4.120 0.000 0.000 0.286 42 V C -0.142 175.985 176.094 0.055 0.000 1.034 42 V CA -0.936 61.429 62.300 0.109 0.000 0.893 42 V CB 1.396 33.308 31.823 0.150 0.000 0.982 42 V HN 0.160 nan 8.190 nan 0.000 0.452 43 I N 2.428 123.018 120.570 0.034 0.000 2.404 43 I HA 0.957 5.127 4.170 0.000 0.000 0.293 43 I C -0.194 175.891 176.117 -0.052 0.000 0.992 43 I CA -0.833 60.460 61.300 -0.012 0.000 1.149 43 I CB 1.150 39.157 38.000 0.013 0.000 1.315 43 I HN 0.627 nan 8.210 nan 0.000 0.446 44 A N 4.066 126.790 122.820 -0.160 0.000 2.423 44 A HA 0.997 5.317 4.320 0.000 0.000 0.304 44 A C -0.174 177.397 177.584 -0.021 0.000 1.104 44 A CA -0.300 51.607 52.037 -0.217 0.000 0.757 44 A CB 1.665 20.177 19.000 -0.814 0.000 1.313 44 A HN 1.200 nan 8.150 nan 0.000 0.423 45 G N -0.551 108.363 108.800 0.189 0.000 2.619 45 G HA2 0.819 4.779 3.960 0.000 0.000 0.296 45 G HA3 0.819 4.779 3.960 0.000 0.000 0.296 45 G C -1.106 174.084 174.900 0.484 0.000 1.334 45 G CA -0.479 44.778 45.100 0.260 0.000 0.934 45 G HN 1.558 nan 8.290 nan 0.000 0.476 46 F N -1.104 118.980 119.950 0.223 0.000 2.668 46 F HA 0.853 5.380 4.527 0.000 0.000 0.309 46 F C -0.478 175.372 175.800 0.084 0.000 1.117 46 F CA -1.940 56.152 58.000 0.153 0.000 0.951 46 F CB 1.765 40.817 39.000 0.086 0.000 1.323 46 F HN 0.791 nan 8.300 nan 0.000 0.451 47 A N 1.892 124.809 122.820 0.160 0.000 2.323 47 A HA 0.930 5.250 4.320 0.000 0.000 0.305 47 A C 0.021 177.709 177.584 0.173 0.000 1.275 47 A CA 0.049 52.122 52.037 0.060 0.000 0.804 47 A CB 0.170 19.193 19.000 0.038 0.000 1.152 47 A HN 2.303 nan 8.150 nan 0.000 0.487 48 G N 0.670 109.591 108.800 0.203 0.000 2.356 48 G HA2 0.513 4.473 3.960 0.000 0.000 0.266 48 G HA3 0.513 4.473 3.960 0.000 0.000 0.266 48 G C 0.092 175.132 174.900 0.234 0.000 1.312 48 G CA -0.012 45.203 45.100 0.192 0.000 0.922 48 G HN 1.477 nan 8.290 nan 0.000 0.480 49 G N -0.342 108.541 108.800 0.138 0.000 2.365 49 G HA2 0.468 4.428 3.960 0.000 0.000 0.249 49 G HA3 0.468 4.428 3.960 0.000 0.000 0.249 49 G C 1.169 176.126 174.900 0.094 0.000 1.288 49 G CA 1.099 46.262 45.100 0.104 0.000 0.887 49 G HN 0.963 nan 8.290 nan 0.000 0.524 50 T N 2.873 117.516 114.554 0.148 0.000 2.635 50 T HA -0.225 4.125 4.350 0.000 0.000 0.267 50 T C 2.800 177.486 174.700 -0.023 0.000 1.040 50 T CA 2.015 64.174 62.100 0.099 0.000 1.156 50 T CB -0.211 68.745 68.868 0.146 0.000 0.863 50 T HN 0.677 nan 8.240 nan 0.000 0.430 51 A N 1.589 124.447 122.820 0.063 0.000 2.015 51 A HA -0.096 4.224 4.320 0.000 0.000 0.219 51 A C 2.032 179.600 177.584 -0.026 0.000 1.163 51 A CA 1.480 53.578 52.037 0.102 0.000 0.646 51 A CB -0.465 18.566 19.000 0.052 0.000 0.806 51 A HN 0.361 nan 8.150 nan 0.000 0.448 52 D N 0.466 120.805 120.400 -0.103 0.000 2.097 52 D HA -0.044 4.596 4.640 0.000 0.000 0.197 52 D C 2.270 178.354 176.300 -0.360 0.000 0.984 52 D CA 1.608 55.495 54.000 -0.188 0.000 0.826 52 D CB -0.559 40.164 40.800 -0.129 0.000 0.973 52 D HN 0.398 nan 8.370 nan 0.000 0.460 53 A N 0.555 123.058 122.820 -0.530 0.000 1.858 53 A HA -0.167 4.153 4.320 0.000 0.000 0.216 53 A C 2.214 179.400 177.584 -0.663 0.000 1.190 53 A CA 1.043 52.477 52.037 -1.005 0.000 0.617 53 A CB -1.264 16.603 19.000 -1.889 0.000 0.827 53 A HN 0.253 nan 8.150 nan 0.000 0.443 54 F N 0.959 120.616 119.950 -0.488 0.000 2.032 54 F HA -0.336 4.191 4.527 0.000 0.000 0.297 54 F C 2.748 178.434 175.800 -0.189 0.000 1.125 54 F CA 2.067 59.938 58.000 -0.217 0.000 1.202 54 F CB -0.367 38.545 39.000 -0.147 0.000 0.958 54 F HN 0.275 nan 8.300 nan 0.000 0.491 55 T N 1.641 116.191 114.554 -0.006 0.000 2.580 55 T HA -0.274 4.076 4.350 0.000 0.000 0.265 55 T C 1.882 176.488 174.700 -0.158 0.000 1.063 55 T CA 1.938 63.962 62.100 -0.125 0.000 1.170 55 T CB -0.815 67.939 68.868 -0.191 0.000 0.863 55 T HN 0.219 nan 8.240 nan 0.000 0.418 56 L N -0.243 120.780 121.223 -0.334 0.000 1.971 56 L HA -0.124 4.216 4.340 0.000 0.000 0.215 56 L C 2.532 179.335 176.870 -0.112 0.000 1.072 56 L CA 1.582 56.176 54.840 -0.409 0.000 0.758 56 L CB -0.805 40.791 42.059 -0.773 0.000 0.889 56 L HN 0.174 nan 8.230 nan 0.000 0.433 57 F N 0.384 120.290 119.950 -0.073 0.000 2.192 57 F HA -0.243 4.284 4.527 0.000 0.000 0.301 57 F C 2.560 178.431 175.800 0.118 0.000 1.079 57 F CA 1.493 59.535 58.000 0.069 0.000 1.303 57 F CB -0.867 38.151 39.000 0.028 0.000 1.024 57 F HN 0.172 nan 8.300 nan 0.000 0.494 58 E N 0.301 120.653 120.200 0.252 0.000 2.051 58 E HA -0.214 4.136 4.350 0.000 0.000 0.192 58 E C 2.130 178.794 176.600 0.106 0.000 0.991 58 E CA 1.116 57.616 56.400 0.167 0.000 0.799 58 E CB -0.377 29.382 29.700 0.099 0.000 0.748 58 E HN 0.253 nan 8.360 nan 0.000 0.449 59 L N -0.248 121.020 121.223 0.075 0.000 2.023 59 L HA -0.001 4.339 4.340 0.000 0.000 0.205 59 L C 2.043 178.966 176.870 0.087 0.000 1.073 59 L CA 1.668 56.536 54.840 0.047 0.000 0.745 59 L CB -0.988 41.070 42.059 -0.001 0.000 0.900 59 L HN 0.279 nan 8.230 nan 0.000 0.435 60 F N 0.965 120.913 119.950 -0.003 0.000 2.147 60 F HA -0.287 4.240 4.527 0.000 0.000 0.301 60 F C 2.424 178.204 175.800 -0.034 0.000 1.084 60 F CA 2.218 60.217 58.000 -0.002 0.000 1.268 60 F CB -0.442 38.606 39.000 0.080 0.000 1.009 60 F HN 0.388 nan 8.300 nan 0.000 0.486 61 E N -0.138 120.017 120.200 -0.074 0.000 2.051 61 E HA -0.262 4.088 4.350 0.000 0.000 0.192 61 E C 2.500 179.018 176.600 -0.138 0.000 0.991 61 E CA 1.179 57.491 56.400 -0.146 0.000 0.799 61 E CB -0.237 29.498 29.700 0.059 0.000 0.748 61 E HN 0.388 nan 8.360 nan 0.000 0.449 62 R N 0.110 120.576 120.500 -0.056 0.000 2.148 62 R HA -0.063 4.277 4.340 0.000 0.000 0.227 62 R C 1.970 178.225 176.300 -0.074 0.000 1.103 62 R CA 0.846 56.929 56.100 -0.029 0.000 0.983 62 R CB 0.202 30.503 30.300 0.002 0.000 0.874 62 R HN -0.057 nan 8.270 nan 0.000 0.451 63 K N 0.348 120.655 120.400 -0.154 0.000 2.217 63 K HA -0.076 4.244 4.320 0.000 0.000 0.202 63 K C 1.922 178.340 176.600 -0.304 0.000 1.051 63 K CA 0.809 56.964 56.287 -0.221 0.000 0.952 63 K CB 0.004 32.378 32.500 -0.209 0.000 0.736 63 K HN 0.263 nan 8.250 nan 0.000 0.453 64 L N 1.089 122.038 121.223 -0.456 0.000 2.049 64 L HA -0.154 4.186 4.340 0.000 0.000 0.203 64 L C 2.372 179.086 176.870 -0.259 0.000 1.074 64 L CA 1.195 55.678 54.840 -0.594 0.000 0.749 64 L CB -0.445 40.806 42.059 -1.347 0.000 0.907 64 L HN 0.213 nan 8.230 nan 0.000 0.439 65 E N -0.208 119.955 120.200 -0.063 0.000 2.160 65 E HA -0.308 4.042 4.350 0.000 0.000 0.195 65 E C 2.161 178.828 176.600 0.111 0.000 0.991 65 E CA 1.371 57.882 56.400 0.185 0.000 0.810 65 E CB -0.393 29.429 29.700 0.203 0.000 0.742 65 E HN 0.490 nan 8.360 nan 0.000 0.466 66 M N 0.540 120.199 119.600 0.099 0.000 2.132 66 M HA -0.083 4.397 4.480 0.000 0.000 0.263 66 M C 0.316 176.793 176.300 0.295 0.000 1.065 66 M CA 1.321 56.740 55.300 0.198 0.000 1.122 66 M CB 0.269 33.017 32.600 0.248 0.000 1.365 66 M HN 0.082 nan 8.290 nan 0.000 0.411 67 H N 0.556 119.606 119.070 -0.033 0.000 2.328 67 H HA 0.296 4.852 4.556 0.000 0.000 0.230 67 H C -0.604 174.730 175.328 0.010 0.000 1.481 67 H CA -0.482 55.557 56.048 -0.016 0.000 1.306 67 H CB -0.376 29.375 29.762 -0.020 0.000 1.531 67 H HN 0.256 nan 8.280 nan 0.000 0.533 68 Q N 0.947 120.818 119.800 0.119 0.000 2.388 68 Q HA -0.239 4.101 4.340 0.000 0.000 0.346 68 Q C 1.091 177.167 176.000 0.128 0.000 1.319 68 Q CA 0.723 56.599 55.803 0.121 0.000 1.023 68 Q CB -1.197 27.599 28.738 0.098 0.000 1.247 68 Q HN 1.065 nan 8.270 nan 0.000 0.411 69 G N 0.796 109.625 108.800 0.048 0.000 2.420 69 G HA2 -0.369 3.591 3.960 0.000 0.000 0.305 69 G HA3 -0.369 3.591 3.960 0.000 0.000 0.305 69 G C 0.037 174.868 174.900 -0.116 0.000 0.971 69 G CA 0.771 45.740 45.100 -0.219 0.000 0.843 69 G HN 0.769 nan 8.290 nan 0.000 0.512 70 H N 0.746 119.774 119.070 -0.070 0.000 3.145 70 H HA 0.148 4.704 4.556 0.000 0.000 0.263 70 H C 1.526 176.822 175.328 -0.054 0.000 1.057 70 H CA -0.177 55.856 56.048 -0.026 0.000 1.477 70 H CB 0.388 30.168 29.762 0.029 0.000 1.529 70 H HN 0.108 nan 8.280 nan 0.000 0.508 71 L N 5.977 127.077 121.223 -0.205 0.000 1.951 71 L HA -0.258 4.082 4.340 0.000 0.000 0.222 71 L C 2.317 179.255 176.870 0.114 0.000 1.078 71 L CA 1.835 56.652 54.840 -0.039 0.000 0.778 71 L CB -0.947 41.078 42.059 -0.056 0.000 0.893 71 L HN 0.528 nan 8.230 nan 0.000 0.436 72 V N 0.020 119.969 119.914 0.059 0.000 2.282 72 V HA -0.299 3.821 4.120 0.000 0.000 0.249 72 V C 2.706 178.954 176.094 0.257 0.000 1.057 72 V CA 1.923 64.331 62.300 0.180 0.000 1.032 72 V CB -0.907 31.032 31.823 0.193 0.000 0.645 72 V HN 0.378 nan 8.190 nan 0.000 0.447 73 K N 0.628 121.291 120.400 0.439 0.000 2.002 73 K HA -0.038 4.282 4.320 0.000 0.000 0.209 73 K C 2.222 178.868 176.600 0.077 0.000 1.048 73 K CA 1.850 58.256 56.287 0.198 0.000 0.930 73 K CB -0.928 31.613 32.500 0.068 0.000 0.714 73 K HN 0.502 nan 8.250 nan 0.000 0.438 74 A N 0.317 123.159 122.820 0.036 0.000 2.172 74 A HA 0.043 4.363 4.320 0.000 0.000 0.216 74 A C 2.108 179.762 177.584 0.117 0.000 1.154 74 A CA 1.629 53.580 52.037 -0.143 0.000 0.701 74 A CB -0.292 18.548 19.000 -0.267 0.000 0.789 74 A HN 0.310 nan 8.150 nan 0.000 0.465 75 A N -0.976 121.991 122.820 0.245 0.000 1.871 75 A HA 0.126 4.446 4.320 0.000 0.000 0.211 75 A C 2.023 179.696 177.584 0.148 0.000 1.207 75 A CA 1.209 53.413 52.037 0.280 0.000 0.620 75 A CB -0.872 18.259 19.000 0.218 0.000 0.860 75 A HN 0.717 nan 8.150 nan 0.000 0.450 76 V N 0.114 120.094 119.914 0.110 0.000 3.444 76 V HA -0.063 4.057 4.120 0.000 0.000 0.271 76 V C 1.803 177.937 176.094 0.067 0.000 1.188 76 V CA 1.742 64.089 62.300 0.078 0.000 1.168 76 V CB -0.549 31.314 31.823 0.066 0.000 0.810 76 V HN 0.521 nan 8.190 nan 0.000 0.500 77 E N -0.515 119.718 120.200 0.055 0.000 2.216 77 E HA 0.001 4.351 4.350 0.000 0.000 0.192 77 E C 1.819 178.453 176.600 0.056 0.000 0.973 77 E CA 0.737 57.149 56.400 0.019 0.000 0.851 77 E CB 0.394 30.025 29.700 -0.115 0.000 0.804 77 E HN 0.595 nan 8.360 nan 0.000 0.477 78 L N 0.468 121.756 121.223 0.108 0.000 2.209 78 L HA 0.163 4.503 4.340 0.000 0.000 0.207 78 L C 2.029 179.025 176.870 0.210 0.000 1.094 78 L CA 1.516 56.446 54.840 0.151 0.000 0.790 78 L CB -0.299 41.888 42.059 0.214 0.000 0.932 78 L HN -0.043 nan 8.230 nan 0.000 0.447 79 A N -0.697 122.238 122.820 0.192 0.000 2.172 79 A HA -0.118 4.202 4.320 0.000 0.000 0.216 79 A C 2.306 179.970 177.584 0.133 0.000 1.154 79 A CA 1.242 53.391 52.037 0.187 0.000 0.701 79 A CB -0.534 18.520 19.000 0.090 0.000 0.789 79 A HN 0.408 nan 8.150 nan 0.000 0.465 80 K N 0.061 120.532 120.400 0.118 0.000 2.078 80 K HA -0.092 4.228 4.320 0.000 0.000 0.203 80 K C 0.911 177.574 176.600 0.104 0.000 1.043 80 K CA 1.475 57.813 56.287 0.085 0.000 0.960 80 K CB -0.215 32.323 32.500 0.064 0.000 0.761 80 K HN 0.300 nan 8.250 nan 0.000 0.448 81 D N 0.150 120.620 120.400 0.117 0.000 2.144 81 D HA -0.169 4.471 4.640 0.000 0.000 0.200 81 D C 1.524 177.929 176.300 0.175 0.000 0.978 81 D CA 0.479 54.544 54.000 0.108 0.000 0.833 81 D CB -0.361 40.481 40.800 0.069 0.000 0.961 81 D HN 0.287 nan 8.370 nan 0.000 0.470 82 W N 2.357 123.652 121.300 -0.008 0.000 2.302 82 W HA -0.157 4.503 4.660 0.000 0.000 0.320 82 W C 2.234 178.743 176.519 -0.018 0.000 1.241 82 W CA 1.317 58.651 57.345 -0.018 0.000 1.264 82 W CB -0.611 28.833 29.460 -0.026 0.000 1.154 82 W HN -0.044 nan 8.180 nan 0.000 0.483 83 R N -0.561 120.064 120.500 0.208 0.000 2.153 83 R HA -0.081 4.259 4.340 0.000 0.000 0.218 83 R C 2.065 178.404 176.300 0.066 0.000 1.072 83 R CA 1.830 57.961 56.100 0.052 0.000 0.990 83 R CB -0.295 29.984 30.300 -0.036 0.000 0.889 83 R HN 0.075 nan 8.270 nan 0.000 0.452 84 T N 0.573 115.175 114.554 0.081 0.000 2.684 84 T HA -0.092 4.258 4.350 0.000 0.000 0.253 84 T C 0.417 175.152 174.700 0.058 0.000 1.057 84 T CA 0.441 62.575 62.100 0.057 0.000 1.162 84 T CB -0.428 68.470 68.868 0.050 0.000 0.868 84 T HN 0.236 nan 8.240 nan 0.000 0.409 85 D N 1.296 121.735 120.400 0.066 0.000 2.658 85 D HA -0.051 4.589 4.640 0.000 0.000 0.230 85 D C 1.130 177.460 176.300 0.050 0.000 1.118 85 D CA 0.219 54.248 54.000 0.049 0.000 0.848 85 D CB 0.628 41.452 40.800 0.041 0.000 1.160 85 D HN 0.226 nan 8.370 nan 0.000 0.497 86 R N 3.217 123.736 120.500 0.032 0.000 2.073 86 R HA -0.155 4.185 4.340 0.000 0.000 0.234 86 R C 2.273 178.587 176.300 0.024 0.000 1.134 86 R CA 1.278 57.394 56.100 0.027 0.000 0.952 86 R CB -0.126 30.184 30.300 0.016 0.000 0.850 86 R HN 0.529 nan 8.270 nan 0.000 0.433 87 M N 0.811 120.418 119.600 0.011 0.000 2.059 87 M HA -0.127 4.353 4.480 0.000 0.000 0.259 87 M C 2.463 178.762 176.300 -0.003 0.000 1.072 87 M CA 1.757 57.055 55.300 -0.003 0.000 1.117 87 M CB -1.192 31.398 32.600 -0.018 0.000 1.320 87 M HN 0.125 nan 8.290 nan 0.000 0.408 88 L N -0.302 120.917 121.223 -0.006 0.000 2.012 88 L HA -0.200 4.140 4.340 0.000 0.000 0.210 88 L C 2.763 179.683 176.870 0.083 0.000 1.073 88 L CA 1.419 56.244 54.840 -0.025 0.000 0.748 88 L CB -0.837 41.200 42.059 -0.038 0.000 0.891 88 L HN 0.356 nan 8.230 nan 0.000 0.431 89 R N 0.357 120.946 120.500 0.148 0.000 2.261 89 R HA -0.172 4.168 4.340 0.000 0.000 0.236 89 R C 2.056 178.447 176.300 0.152 0.000 1.141 89 R CA 0.972 57.192 56.100 0.200 0.000 1.001 89 R CB 0.094 30.462 30.300 0.113 0.000 0.866 89 R HN 0.277 nan 8.270 nan 0.000 0.468 90 K N 0.690 121.146 120.400 0.094 0.000 2.044 90 K HA -0.055 4.265 4.320 0.000 0.000 0.204 90 K C 0.971 177.618 176.600 0.079 0.000 1.049 90 K CA 0.605 56.931 56.287 0.064 0.000 0.945 90 K CB -0.590 31.927 32.500 0.028 0.000 0.724 90 K HN 0.201 nan 8.250 nan 0.000 0.440 91 L N 1.749 123.013 121.223 0.068 0.000 2.416 91 L HA 0.219 4.559 4.340 0.000 0.000 0.272 91 L C -0.146 176.836 176.870 0.187 0.000 1.161 91 L CA -0.273 54.601 54.840 0.057 0.000 0.845 91 L CB 0.092 42.121 42.059 -0.049 0.000 1.119 91 L HN 0.122 nan 8.230 nan 0.000 0.464 92 E N 2.188 122.487 120.200 0.164 0.000 2.222 92 E HA 0.928 5.278 4.350 0.000 0.000 0.267 92 E C -0.946 175.792 176.600 0.230 0.000 0.884 92 E CA -1.120 55.435 56.400 0.258 0.000 0.764 92 E CB 2.064 31.847 29.700 0.139 0.000 1.169 92 E HN 0.997 nan 8.360 nan 0.000 0.413 93 A N 2.616 125.661 122.820 0.376 0.000 2.544 93 A HA 0.521 4.841 4.320 0.000 0.000 0.291 93 A C -1.843 175.952 177.584 0.353 0.000 1.055 93 A CA -0.887 51.317 52.037 0.277 0.000 0.651 93 A CB 1.165 20.250 19.000 0.142 0.000 1.296 93 A HN 0.550 nan 8.150 nan 0.000 0.431 94 L N 1.017 122.382 121.223 0.237 0.000 2.333 94 L HA 0.546 4.886 4.340 0.000 0.000 0.280 94 L C -1.331 175.671 176.870 0.220 0.000 1.004 94 L CA -0.823 54.129 54.840 0.187 0.000 0.820 94 L CB 1.511 43.625 42.059 0.092 0.000 1.247 94 L HN 0.604 nan 8.230 nan 0.000 0.416 95 L N 3.296 124.652 121.223 0.222 0.000 2.322 95 L HA 0.651 4.991 4.340 0.000 0.000 0.279 95 L C 0.169 177.135 176.870 0.159 0.000 1.036 95 L CA -0.173 54.804 54.840 0.228 0.000 0.807 95 L CB 1.716 43.892 42.059 0.195 0.000 1.226 95 L HN 0.618 nan 8.230 nan 0.000 0.433 96 A N 3.603 126.533 122.820 0.183 0.000 2.431 96 A HA 0.703 5.023 4.320 0.000 0.000 0.318 96 A C -0.900 176.724 177.584 0.067 0.000 1.330 96 A CA -0.454 51.642 52.037 0.097 0.000 0.804 96 A CB 0.593 19.645 19.000 0.088 0.000 1.135 96 A HN 0.393 nan 8.150 nan 0.000 0.483 97 V N 1.641 121.560 119.914 0.007 0.000 2.483 97 V HA 0.848 4.968 4.120 0.000 0.000 0.295 97 V C 0.425 176.530 176.094 0.019 0.000 1.035 97 V CA 0.322 62.606 62.300 -0.027 0.000 0.896 97 V CB 1.517 33.232 31.823 -0.180 0.000 0.986 97 V HN 1.225 nan 8.190 nan 0.000 0.447 98 A N 3.838 126.683 122.820 0.042 0.000 2.594 98 A HA 0.939 5.259 4.320 0.000 0.000 0.291 98 A C -1.165 176.451 177.584 0.054 0.000 1.105 98 A CA -0.327 51.737 52.037 0.044 0.000 0.694 98 A CB 2.171 21.197 19.000 0.043 0.000 1.291 98 A HN 0.856 nan 8.150 nan 0.000 0.410 99 D N -0.855 119.562 120.400 0.027 0.000 3.650 99 D HA 0.083 4.723 4.640 0.000 0.000 0.341 99 D C 0.472 176.725 176.300 -0.078 0.000 1.479 99 D CA 0.208 54.214 54.000 0.010 0.000 0.963 99 D CB -0.008 40.798 40.800 0.011 0.000 1.449 99 D HN 0.469 nan 8.370 nan 0.000 0.601 100 E N -0.587 119.504 120.200 -0.182 0.000 2.274 100 E HA -0.092 4.258 4.350 0.000 0.000 0.194 100 E C 1.545 177.804 176.600 -0.569 0.000 0.996 100 E CA 1.929 57.997 56.400 -0.554 0.000 0.840 100 E CB -0.027 29.394 29.700 -0.466 0.000 0.772 100 E HN 0.508 nan 8.360 nan 0.000 0.491 101 T N -2.211 112.170 114.554 -0.288 0.000 2.953 101 T HA 0.424 4.774 4.350 0.000 0.000 0.247 101 T C 0.582 175.202 174.700 -0.134 0.000 1.029 101 T CA 0.229 62.201 62.100 -0.214 0.000 1.144 101 T CB 0.463 69.221 68.868 -0.183 0.000 0.870 101 T HN 0.175 nan 8.240 nan 0.000 0.446 102 A N 0.126 122.890 122.820 -0.093 0.000 2.601 102 A HA 0.681 5.001 4.320 0.000 0.000 0.291 102 A C -1.146 176.431 177.584 -0.012 0.000 1.075 102 A CA -0.808 51.204 52.037 -0.040 0.000 0.671 102 A CB 1.353 20.334 19.000 -0.031 0.000 1.277 102 A HN 0.226 nan 8.150 nan 0.000 0.417 103 S N 0.385 116.089 115.700 0.007 0.000 2.530 103 S HA 0.645 5.115 4.470 0.000 0.000 0.322 103 S C -0.585 174.023 174.600 0.014 0.000 1.085 103 S CA -0.453 57.757 58.200 0.017 0.000 1.096 103 S CB 0.541 63.757 63.200 0.026 0.000 0.988 103 S HN 1.119 nan 8.310 nan 0.000 0.466 104 L N 1.037 122.267 121.223 0.013 0.000 2.257 104 L HA 0.795 5.135 4.340 0.000 0.000 0.257 104 L C -0.781 176.092 176.870 0.005 0.000 1.033 104 L CA -1.000 53.845 54.840 0.009 0.000 0.835 104 L CB 0.289 42.356 42.059 0.013 0.000 1.398 104 L HN 0.289 nan 8.230 nan 0.000 0.429 105 I N 1.221 121.794 120.570 0.005 0.000 2.707 105 I HA 0.527 4.697 4.170 0.000 0.000 0.309 105 I C -0.426 175.695 176.117 0.006 0.000 1.001 105 I CA -0.500 60.805 61.300 0.009 0.000 1.129 105 I CB 1.638 39.637 38.000 -0.001 0.000 1.308 105 I HN 0.559 nan 8.210 nan 0.000 0.466 106 I N 3.178 123.766 120.570 0.031 0.000 2.531 106 I HA 0.177 4.347 4.170 0.000 0.000 0.283 106 I C 0.017 176.151 176.117 0.028 0.000 1.083 106 I CA -0.323 61.013 61.300 0.060 0.000 1.071 106 I CB 1.961 40.031 38.000 0.117 0.000 1.210 106 I HN 0.629 nan 8.210 nan 0.000 0.450 107 T N 0.652 115.094 114.554 -0.187 0.000 2.948 107 T HA 0.435 4.785 4.350 0.000 0.000 0.285 107 T C 1.219 175.286 174.700 -1.055 0.000 1.019 107 T CA -0.281 61.538 62.100 -0.468 0.000 1.013 107 T CB 1.894 70.587 68.868 -0.292 0.000 1.117 107 T HN 0.588 nan 8.240 nan 0.000 0.533 108 G N -0.006 108.011 108.800 -1.305 0.000 2.679 108 G HA2 -0.029 3.931 3.960 0.000 0.000 0.212 108 G HA3 -0.029 3.931 3.960 0.000 0.000 0.212 108 G C 0.593 175.031 174.900 -0.769 0.000 1.137 108 G CA -0.183 43.949 45.100 -1.613 0.000 0.787 108 G HN 0.721 nan 8.290 nan 0.000 0.534 109 N N 0.621 119.027 118.700 -0.489 0.000 2.558 109 N HA 0.358 5.098 4.740 0.000 0.000 0.281 109 N C 1.104 176.496 175.510 -0.197 0.000 1.219 109 N CA 0.411 53.299 53.050 -0.270 0.000 0.942 109 N CB 0.425 38.797 38.487 -0.193 0.000 1.241 109 N HN 0.152 nan 8.380 nan 0.000 0.511 110 G N 0.889 109.568 108.800 -0.202 0.000 2.424 110 G HA2 -0.283 3.677 3.960 0.000 0.000 0.294 110 G HA3 -0.283 3.677 3.960 0.000 0.000 0.294 110 G C -0.599 174.255 174.900 -0.077 0.000 0.939 110 G CA 0.375 45.421 45.100 -0.091 0.000 1.143 110 G HN 0.386 nan 8.290 nan 0.000 0.507 111 D N -0.903 119.434 120.400 -0.105 0.000 2.505 111 D HA 0.541 5.181 4.640 0.000 0.000 0.249 111 D C -0.081 176.189 176.300 -0.050 0.000 1.082 111 D CA -0.517 53.439 54.000 -0.074 0.000 0.839 111 D CB 1.943 42.686 40.800 -0.094 0.000 1.317 111 D HN 0.066 nan 8.370 nan 0.000 0.497 112 V N 4.090 123.991 119.914 -0.021 0.000 2.271 112 V HA 0.203 4.323 4.120 0.000 0.000 0.259 112 V C 0.191 176.284 176.094 -0.002 0.000 1.030 112 V CA -0.742 61.557 62.300 -0.002 0.000 0.957 112 V CB 0.896 32.732 31.823 0.021 0.000 1.186 112 V HN 0.385 nan 8.190 nan 0.000 0.471 113 V N 2.463 122.370 119.914 -0.012 0.000 2.843 113 V HA 0.178 4.298 4.120 0.000 0.000 0.305 113 V C 0.405 176.499 176.094 -0.000 0.000 1.065 113 V CA 0.117 62.411 62.300 -0.009 0.000 1.116 113 V CB 1.302 33.115 31.823 -0.017 0.000 0.968 113 V HN 0.885 nan 8.190 nan 0.000 0.487 114 Q N 4.978 124.780 119.800 0.002 0.000 2.932 114 Q HA 0.322 4.662 4.340 0.000 0.000 0.248 114 Q C -2.350 173.653 176.000 0.004 0.000 0.982 114 Q CA -1.601 54.206 55.803 0.006 0.000 0.730 114 Q CB 1.266 30.010 28.738 0.011 0.000 1.249 114 Q HN 0.687 nan 8.270 nan 0.000 0.476 115 P HA -0.178 nan 4.420 nan 0.000 0.272 115 P C 0.394 177.696 177.300 0.004 0.000 1.194 115 P CA 0.323 63.424 63.100 0.001 0.000 0.777 115 P CB 1.005 32.706 31.700 0.000 0.000 0.814 116 E N 1.389 121.591 120.200 0.003 0.000 2.103 116 E HA -0.240 4.110 4.350 0.000 0.000 0.229 116 E C 1.077 177.683 176.600 0.010 0.000 1.061 116 E CA 2.045 58.448 56.400 0.005 0.000 0.916 116 E CB -0.362 29.340 29.700 0.004 0.000 0.806 116 E HN 0.527 nan 8.360 nan 0.000 0.489 117 N N 0.787 119.494 118.700 0.011 0.000 2.380 117 N HA 0.044 4.784 4.740 0.000 0.000 0.255 117 N C -0.845 174.677 175.510 0.021 0.000 1.158 117 N CA 0.372 53.432 53.050 0.017 0.000 0.878 117 N CB 0.950 39.447 38.487 0.017 0.000 1.138 117 N HN 0.120 nan 8.380 nan 0.000 0.509 118 D N 0.192 120.603 120.400 0.018 0.000 3.041 118 D HA -0.166 4.474 4.640 0.000 0.000 0.220 118 D C -0.573 175.740 176.300 0.021 0.000 1.157 118 D CA 0.432 54.445 54.000 0.021 0.000 0.876 118 D CB -1.083 39.735 40.800 0.030 0.000 1.107 118 D HN 0.259 nan 8.370 nan 0.000 0.422 119 L N 1.105 122.337 121.223 0.015 0.000 2.295 119 L HA 0.442 4.782 4.340 0.000 0.000 0.288 119 L C -0.345 176.529 176.870 0.007 0.000 1.079 119 L CA -0.107 54.740 54.840 0.012 0.000 0.830 119 L CB 0.364 42.428 42.059 0.009 0.000 1.200 119 L HN 0.071 nan 8.230 nan 0.000 0.438 120 I N 5.425 126.000 120.570 0.008 0.000 2.336 120 I HA 0.561 4.731 4.170 0.000 0.000 0.292 120 I C 0.095 176.213 176.117 0.000 0.000 0.991 120 I CA -0.432 60.871 61.300 0.005 0.000 1.227 120 I CB 1.545 39.553 38.000 0.013 0.000 1.366 120 I HN 0.774 nan 8.210 nan 0.000 0.466 121 A N 8.555 131.370 122.820 -0.008 0.000 2.943 121 A HA 0.580 4.900 4.320 0.000 0.000 0.327 121 A C -0.403 177.167 177.584 -0.023 0.000 1.141 121 A CA -0.467 51.561 52.037 -0.015 0.000 0.773 121 A CB 0.185 19.171 19.000 -0.023 0.000 1.143 121 A HN 0.724 nan 8.150 nan 0.000 0.463 122 I N -0.801 119.763 120.570 -0.010 0.000 2.924 122 I HA 0.972 5.142 4.170 0.000 0.000 0.316 122 I C 0.487 176.600 176.117 -0.008 0.000 1.014 122 I CA -0.231 61.063 61.300 -0.009 0.000 1.106 122 I CB 1.859 39.866 38.000 0.012 0.000 1.311 122 I HN 1.231 nan 8.210 nan 0.000 0.502 123 G N 2.153 110.948 108.800 -0.007 0.000 2.662 123 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 123 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 123 G C 0.279 175.181 174.900 0.003 0.000 1.271 123 G CA -0.063 45.038 45.100 0.002 0.000 0.816 123 G HN 1.423 nan 8.290 nan 0.000 0.608 124 S N -0.801 114.920 115.700 0.035 0.000 2.419 124 S HA 0.065 4.535 4.470 0.000 0.000 0.235 124 S C 2.262 176.933 174.600 0.118 0.000 1.019 124 S CA 2.079 60.328 58.200 0.081 0.000 0.982 124 S CB -0.160 63.134 63.200 0.157 0.000 0.789 124 S HN 2.212 nan 8.310 nan 0.000 0.490 125 G N 0.080 108.963 108.800 0.138 0.000 3.088 125 G HA2 0.428 4.388 3.960 0.000 0.000 0.217 125 G HA3 0.428 4.388 3.960 0.000 0.000 0.217 125 G C 1.175 176.092 174.900 0.028 0.000 1.159 125 G CA 0.207 45.454 45.100 0.244 0.000 0.760 125 G HN 0.598 nan 8.290 nan 0.000 0.550 126 G N 2.148 110.916 108.800 -0.054 0.000 2.574 126 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 126 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 126 G C 0.047 174.852 174.900 -0.158 0.000 1.173 126 G CA 1.366 46.417 45.100 -0.082 0.000 0.772 126 G HN 0.385 nan 8.290 nan 0.000 0.585 127 P HA -0.165 nan 4.420 nan 0.000 0.213 127 P C 1.368 178.517 177.300 -0.252 0.000 1.170 127 P CA 1.517 64.409 63.100 -0.346 0.000 0.902 127 P CB -0.229 31.148 31.700 -0.537 0.000 0.789 128 Y N 0.026 120.334 120.300 0.014 0.000 2.102 128 Y HA -0.210 4.340 4.550 0.000 0.000 0.280 128 Y C 2.619 178.526 175.900 0.011 0.000 1.178 128 Y CA 0.974 59.082 58.100 0.013 0.000 1.146 128 Y CB -2.076 36.393 38.460 0.015 0.000 0.968 128 Y HN -0.082 nan 8.280 nan 0.000 0.504 129 A N -0.130 122.765 122.820 0.125 0.000 1.908 129 A HA -0.294 4.026 4.320 0.000 0.000 0.218 129 A C 2.310 179.915 177.584 0.034 0.000 1.181 129 A CA 1.921 53.999 52.037 0.069 0.000 0.627 129 A CB -0.909 18.116 19.000 0.041 0.000 0.818 129 A HN 0.587 nan 8.150 nan 0.000 0.445 130 Q N -0.610 119.193 119.800 0.006 0.000 2.050 130 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 130 Q C 2.234 178.242 176.000 0.012 0.000 0.980 130 Q CA 1.569 57.370 55.803 -0.003 0.000 0.840 130 Q CB -0.352 28.369 28.738 -0.028 0.000 0.898 130 Q HN 0.606 nan 8.270 nan 0.000 0.424 131 A N 0.675 123.510 122.820 0.025 0.000 1.908 131 A HA -0.170 4.150 4.320 0.000 0.000 0.218 131 A C 2.209 179.819 177.584 0.043 0.000 1.181 131 A CA 1.893 53.954 52.037 0.041 0.000 0.627 131 A CB -0.881 18.164 19.000 0.074 0.000 0.818 131 A HN 0.563 nan 8.150 nan 0.000 0.445 132 A N -0.424 122.428 122.820 0.053 0.000 1.874 132 A HA 0.305 4.625 4.320 0.000 0.000 0.214 132 A C 2.508 180.108 177.584 0.027 0.000 1.189 132 A CA 1.709 53.772 52.037 0.043 0.000 0.615 132 A CB -1.075 17.957 19.000 0.053 0.000 0.830 132 A HN 1.087 nan 8.150 nan 0.000 0.443 133 A N -0.202 122.631 122.820 0.023 0.000 1.978 133 A HA -0.183 4.136 4.320 0.000 0.000 0.220 133 A C 2.157 179.749 177.584 0.013 0.000 1.170 133 A CA 2.197 54.242 52.037 0.013 0.000 0.636 133 A CB -0.436 18.569 19.000 0.008 0.000 0.810 133 A HN 0.481 nan 8.150 nan 0.000 0.448 134 R N -0.012 120.497 120.500 0.014 0.000 2.061 134 R HA 0.015 4.355 4.340 0.000 0.000 0.230 134 R C 2.303 178.611 176.300 0.013 0.000 1.140 134 R CA 1.951 58.058 56.100 0.013 0.000 0.940 134 R CB -0.959 29.349 30.300 0.012 0.000 0.839 134 R HN 0.358 nan 8.270 nan 0.000 0.429 135 A N 0.357 123.187 122.820 0.016 0.000 1.917 135 A HA -0.168 4.152 4.320 0.000 0.000 0.219 135 A C 2.010 179.602 177.584 0.013 0.000 1.182 135 A CA 1.657 53.703 52.037 0.015 0.000 0.633 135 A CB -0.669 18.342 19.000 0.019 0.000 0.819 135 A HN 0.309 nan 8.150 nan 0.000 0.448 136 L N -1.502 119.728 121.223 0.012 0.000 2.072 136 L HA -0.007 4.333 4.340 0.000 0.000 0.205 136 L C 2.290 179.165 176.870 0.009 0.000 1.079 136 L CA 1.364 56.210 54.840 0.010 0.000 0.752 136 L CB -0.990 41.074 42.059 0.009 0.000 0.906 136 L HN 0.406 nan 8.230 nan 0.000 0.436 137 L N -0.618 120.611 121.223 0.010 0.000 2.265 137 L HA -0.157 4.183 4.340 0.000 0.000 0.215 137 L C 1.928 178.804 176.870 0.010 0.000 1.117 137 L CA 1.621 56.468 54.840 0.010 0.000 0.782 137 L CB -0.340 41.726 42.059 0.012 0.000 0.914 137 L HN 0.352 nan 8.230 nan 0.000 0.441 138 E N -1.624 118.581 120.200 0.010 0.000 2.498 138 E HA 0.152 4.502 4.350 0.000 0.000 0.203 138 E C 0.164 176.769 176.600 0.008 0.000 1.013 138 E CA 0.015 56.420 56.400 0.009 0.000 0.927 138 E CB 0.330 30.035 29.700 0.009 0.000 1.012 138 E HN 0.424 nan 8.360 nan 0.000 0.482 139 N N 0.701 119.406 118.700 0.008 0.000 2.307 139 N HA 0.036 4.776 4.740 0.000 0.000 0.248 139 N C -0.642 174.872 175.510 0.006 0.000 1.322 139 N CA 0.274 53.328 53.050 0.007 0.000 0.861 139 N CB 1.618 40.109 38.487 0.007 0.000 1.303 139 N HN 0.075 nan 8.380 nan 0.000 0.498 140 T N -2.663 111.895 114.554 0.006 0.000 2.840 140 T HA 0.320 4.670 4.350 0.000 0.000 0.317 140 T C -0.300 174.403 174.700 0.005 0.000 1.401 140 T CA -0.526 61.577 62.100 0.005 0.000 1.028 140 T CB 2.244 71.114 68.868 0.004 0.000 1.317 140 T HN -0.257 nan 8.240 nan 0.000 0.495 141 E N 1.247 121.449 120.200 0.004 0.000 2.444 141 E HA 0.268 4.618 4.350 0.000 0.000 0.191 141 E C 0.602 177.205 176.600 0.004 0.000 1.041 141 E CA -0.199 56.203 56.400 0.004 0.000 0.883 141 E CB -0.041 29.662 29.700 0.003 0.000 1.024 141 E HN 0.593 nan 8.360 nan 0.000 0.470 142 L N 1.867 123.091 121.223 0.002 0.000 2.499 142 L HA -0.044 4.296 4.340 0.000 0.000 0.281 142 L C 1.229 178.100 176.870 0.001 0.000 1.234 142 L CA 0.113 54.952 54.840 -0.002 0.000 0.839 142 L CB 0.178 42.235 42.059 -0.004 0.000 1.104 142 L HN 0.060 nan 8.230 nan 0.000 0.500 143 S N 1.472 117.169 115.700 -0.005 0.000 2.686 143 S HA 0.413 4.883 4.470 0.000 0.000 0.270 143 S C 1.034 175.631 174.600 -0.006 0.000 1.194 143 S CA -0.260 57.940 58.200 0.001 0.000 0.990 143 S CB 1.381 64.570 63.200 -0.019 0.000 1.029 143 S HN 0.680 nan 8.310 nan 0.000 0.560 144 A N 1.030 123.854 122.820 0.006 0.000 1.873 144 A HA -0.157 4.163 4.320 0.000 0.000 0.218 144 A C 2.292 179.859 177.584 -0.028 0.000 1.193 144 A CA 1.937 53.977 52.037 0.004 0.000 0.629 144 A CB -1.122 17.899 19.000 0.035 0.000 0.826 144 A HN 0.931 nan 8.150 nan 0.000 0.447 145 R N -0.039 120.426 120.500 -0.059 0.000 2.105 145 R HA -0.177 4.163 4.340 0.000 0.000 0.239 145 R C 2.000 178.260 176.300 -0.066 0.000 1.135 145 R CA 1.837 57.892 56.100 -0.075 0.000 0.967 145 R CB -0.316 29.920 30.300 -0.106 0.000 0.861 145 R HN 0.724 nan 8.270 nan 0.000 0.442 146 E N 0.263 120.431 120.200 -0.053 0.000 2.072 146 E HA -0.185 4.165 4.350 0.000 0.000 0.191 146 E C 2.135 178.715 176.600 -0.033 0.000 0.985 146 E CA 1.444 57.821 56.400 -0.040 0.000 0.801 146 E CB -0.129 29.554 29.700 -0.029 0.000 0.750 146 E HN 0.429 nan 8.360 nan 0.000 0.452 147 I N 1.423 121.977 120.570 -0.026 0.000 2.163 147 I HA -0.254 3.916 4.170 0.000 0.000 0.240 147 I C 2.678 178.776 176.117 -0.031 0.000 1.081 147 I CA 0.914 62.203 61.300 -0.019 0.000 1.353 147 I CB -0.412 37.583 38.000 -0.008 0.000 1.054 147 I HN 0.062 nan 8.210 nan 0.000 0.407 148 A N 0.490 123.283 122.820 -0.044 0.000 1.873 148 A HA -0.262 4.058 4.320 0.000 0.000 0.218 148 A C 2.276 179.790 177.584 -0.117 0.000 1.193 148 A CA 1.866 53.863 52.037 -0.068 0.000 0.629 148 A CB -0.612 18.346 19.000 -0.072 0.000 0.826 148 A HN 0.387 nan 8.150 nan 0.000 0.447 149 E N -0.114 120.006 120.200 -0.133 0.000 2.017 149 E HA -0.190 4.160 4.350 0.000 0.000 0.193 149 E C 2.097 178.642 176.600 -0.091 0.000 0.997 149 E CA 1.574 57.862 56.400 -0.186 0.000 0.804 149 E CB -0.339 29.291 29.700 -0.116 0.000 0.757 149 E HN 0.674 nan 8.360 nan 0.000 0.448 150 K N 0.483 120.864 120.400 -0.032 0.000 2.097 150 K HA -0.098 4.222 4.320 0.000 0.000 0.206 150 K C 2.157 178.770 176.600 0.021 0.000 1.049 150 K CA 1.128 57.422 56.287 0.011 0.000 0.933 150 K CB -0.140 32.365 32.500 0.009 0.000 0.717 150 K HN 0.050 nan 8.250 nan 0.000 0.442 151 A N 1.654 124.474 122.820 0.000 0.000 1.858 151 A HA -0.163 4.157 4.320 0.000 0.000 0.216 151 A C 2.118 179.717 177.584 0.026 0.000 1.190 151 A CA 1.181 53.228 52.037 0.016 0.000 0.617 151 A CB -0.761 18.240 19.000 0.002 0.000 0.827 151 A HN 0.273 nan 8.150 nan 0.000 0.443 152 L N -0.657 120.556 121.223 -0.017 0.000 2.079 152 L HA -0.224 4.116 4.340 0.000 0.000 0.210 152 L C 1.873 178.800 176.870 0.095 0.000 1.081 152 L CA 1.970 56.807 54.840 -0.004 0.000 0.752 152 L CB -0.443 41.519 42.059 -0.162 0.000 0.896 152 L HN 0.366 nan 8.230 nan 0.000 0.433 153 D N -0.075 120.413 120.400 0.146 0.000 2.144 153 D HA -0.155 4.485 4.640 0.000 0.000 0.200 153 D C 2.218 178.637 176.300 0.198 0.000 0.978 153 D CA 1.235 55.397 54.000 0.270 0.000 0.833 153 D CB 0.008 40.979 40.800 0.286 0.000 0.961 153 D HN 0.387 nan 8.370 nan 0.000 0.470 154 I N 0.862 121.506 120.570 0.124 0.000 2.315 154 I HA -0.217 3.953 4.170 0.000 0.000 0.248 154 I C 2.421 178.584 176.117 0.077 0.000 1.117 154 I CA 0.756 62.113 61.300 0.095 0.000 1.404 154 I CB -0.117 37.926 38.000 0.072 0.000 1.071 154 I HN -0.084 nan 8.210 nan 0.000 0.419 155 A N 0.918 123.794 122.820 0.092 0.000 1.883 155 A HA -0.161 4.159 4.320 0.000 0.000 0.217 155 A C 2.411 180.018 177.584 0.038 0.000 1.186 155 A CA 1.976 54.086 52.037 0.120 0.000 0.624 155 A CB -1.466 17.613 19.000 0.131 0.000 0.822 155 A HN 0.453 nan 8.150 nan 0.000 0.444 156 G N -0.961 107.814 108.800 -0.042 0.000 2.509 156 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 156 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 156 G C 0.964 175.799 174.900 -0.108 0.000 1.124 156 G CA 1.093 46.054 45.100 -0.230 0.000 0.776 156 G HN 0.476 nan 8.290 nan 0.000 0.547 157 D N -0.169 120.273 120.400 0.070 0.000 2.333 157 D HA 0.122 4.762 4.640 0.000 0.000 0.208 157 D C 2.251 178.539 176.300 -0.020 0.000 0.984 157 D CA 0.157 54.228 54.000 0.119 0.000 0.873 157 D CB 0.496 41.377 40.800 0.134 0.000 0.935 157 D HN 0.388 nan 8.370 nan 0.000 0.521 158 I N -0.256 120.252 120.570 -0.103 0.000 3.039 158 I HA 0.013 4.183 4.170 0.000 0.000 0.270 158 I C 1.041 176.986 176.117 -0.288 0.000 1.150 158 I CA 0.022 61.167 61.300 -0.258 0.000 1.448 158 I CB 0.703 38.425 38.000 -0.464 0.000 1.197 158 I HN -0.073 nan 8.210 nan 0.000 0.450 159 C N 1.918 121.102 119.300 -0.192 0.000 2.576 159 C HA 0.177 4.637 4.460 0.000 0.000 0.401 159 C C 1.795 176.725 174.990 -0.099 0.000 1.314 159 C CA -0.494 58.484 59.018 -0.067 0.000 1.855 159 C CB -0.171 27.649 27.740 0.133 0.000 2.537 159 C HN 0.360 nan 8.230 nan 0.000 0.578 160 I N 4.694 125.140 120.570 -0.206 0.000 2.830 160 I HA 0.021 4.191 4.170 0.000 0.000 0.263 160 I C 0.883 176.753 176.117 -0.412 0.000 1.230 160 I CA 1.367 62.453 61.300 -0.357 0.000 1.480 160 I CB -0.297 37.383 38.000 -0.533 0.000 1.095 160 I HN 0.803 nan 8.210 nan 0.000 0.455 161 Y N -1.033 119.278 120.300 0.018 0.000 2.507 161 Y HA 0.338 4.888 4.550 0.000 0.000 0.254 161 Y C 0.683 176.586 175.900 0.005 0.000 1.171 161 Y CA -0.445 57.664 58.100 0.015 0.000 1.238 161 Y CB -0.076 38.400 38.460 0.026 0.000 1.148 161 Y HN -0.151 nan 8.280 nan 0.000 0.525 162 T N 1.591 116.195 114.554 0.084 0.000 2.861 162 T HA 0.366 4.716 4.350 0.000 0.000 0.287 162 T C -0.367 174.291 174.700 -0.070 0.000 1.003 162 T CA -0.874 61.241 62.100 0.026 0.000 0.977 162 T CB 1.393 70.280 68.868 0.031 0.000 0.996 162 T HN 0.253 nan 8.240 nan 0.000 0.448 163 N N 0.464 119.115 118.700 -0.083 0.000 2.813 163 N HA 0.335 5.075 4.740 0.000 0.000 0.320 163 N C -0.248 175.065 175.510 -0.328 0.000 1.315 163 N CA -0.756 52.211 53.050 -0.139 0.000 0.871 163 N CB 0.213 38.707 38.487 0.011 0.000 1.241 163 N HN 0.521 nan 8.380 nan 0.000 0.602 164 H N -2.028 117.007 119.070 -0.057 0.000 2.519 164 H HA 0.299 4.855 4.556 0.000 0.000 0.289 164 H C -0.990 174.067 175.328 -0.451 0.000 1.040 164 H CA -0.573 55.320 56.048 -0.259 0.000 1.165 164 H CB -0.492 29.166 29.762 -0.172 0.000 1.462 164 H HN 0.403 nan 8.280 nan 0.000 0.555 165 F N 2.529 122.322 119.950 -0.263 0.000 2.438 165 F HA 0.248 4.775 4.527 0.000 0.000 0.356 165 F C -0.156 175.536 175.800 -0.181 0.000 1.099 165 F CA -0.516 57.372 58.000 -0.186 0.000 1.185 165 F CB 0.306 39.266 39.000 -0.068 0.000 1.115 165 F HN 0.168 nan 8.300 nan 0.000 0.526 166 H N 2.905 121.626 119.070 -0.581 0.000 2.710 166 H HA 0.573 5.129 4.556 0.000 0.000 0.361 166 H C -0.775 174.317 175.328 -0.394 0.000 1.175 166 H CA -1.334 54.524 56.048 -0.317 0.000 1.206 166 H CB 2.003 31.650 29.762 -0.192 0.000 1.750 166 H HN 0.505 nan 8.280 nan 0.000 0.553 167 T N 2.259 116.823 114.554 0.017 0.000 3.578 167 T HA 0.369 4.719 4.350 0.000 0.000 0.329 167 T C -0.082 174.621 174.700 0.004 0.000 0.913 167 T CA -0.481 61.628 62.100 0.015 0.000 1.029 167 T CB 0.336 69.280 68.868 0.126 0.000 1.045 167 T HN 0.304 nan 8.240 nan 0.000 0.460 168 I N 2.067 122.623 120.570 -0.023 0.000 2.648 168 I HA 0.637 4.807 4.170 0.000 0.000 0.304 168 I C -0.265 175.843 176.117 -0.015 0.000 1.009 168 I CA -1.022 60.258 61.300 -0.032 0.000 1.114 168 I CB 1.800 39.764 38.000 -0.060 0.000 1.293 168 I HN 0.327 nan 8.210 nan 0.000 0.449 169 E N 3.833 124.026 120.200 -0.011 0.000 2.260 169 E HA 0.356 4.706 4.350 0.000 0.000 0.266 169 E C -1.290 175.313 176.600 0.004 0.000 0.887 169 E CA -0.489 55.911 56.400 0.000 0.000 0.777 169 E CB 2.700 32.404 29.700 0.007 0.000 1.205 169 E HN 0.562 nan 8.360 nan 0.000 0.414 170 E N 2.270 122.473 120.200 0.005 0.000 2.232 170 E HA 0.641 4.991 4.350 0.000 0.000 0.264 170 E C -1.331 175.304 176.600 0.058 0.000 0.973 170 E CA -0.837 55.574 56.400 0.017 0.000 0.849 170 E CB 1.293 30.975 29.700 -0.029 0.000 1.198 170 E HN 0.186 nan 8.360 nan 0.000 0.407 171 L N 1.395 122.684 121.223 0.111 0.000 2.455 171 L HA 0.497 4.837 4.340 0.000 0.000 0.264 171 L C -1.534 175.470 176.870 0.223 0.000 0.968 171 L CA -0.172 54.765 54.840 0.163 0.000 0.827 171 L CB 2.325 44.498 42.059 0.190 0.000 1.317 171 L HN 0.499 nan 8.230 nan 0.000 0.407 172 S N 3.180 118.994 115.700 0.190 0.000 2.513 172 S HA 0.885 5.355 4.470 0.000 0.000 0.299 172 S C -1.378 173.266 174.600 0.073 0.000 1.087 172 S CA -0.404 57.844 58.200 0.080 0.000 1.012 172 S CB 1.557 64.838 63.200 0.135 0.000 1.044 172 S HN 0.591 nan 8.310 nan 0.000 0.485 173 Y N -0.293 119.975 120.300 -0.054 0.000 2.958 173 Y HA 0.605 5.155 4.550 0.000 0.000 0.315 173 Y C -0.634 175.222 175.900 -0.073 0.000 1.541 173 Y CA -1.491 56.582 58.100 -0.046 0.000 1.087 173 Y CB 0.042 38.488 38.460 -0.024 0.000 1.593 173 Y HN 0.217 nan 8.280 nan 0.000 0.446 174 K N 0.000 120.563 120.400 0.272 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.372 56.287 0.142 0.000 0.838 174 K CB 0.000 32.575 32.500 0.125 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543