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 2ltn_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFLITK FSPDQQNLIF QGDGYTTKEK LTLTKAVKNT VGRALYSSPI DATA SEQUENCE HIWDRETGNV ANFVTSFTFV INAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSAEYD KTTQTVAVEF DTFYNAAWDP SNRDRHIGID VNSIKSVNTK DATA SEQUENCE SWKLQNGEEA NVVIAFNAAT NVLTVSLTYP N 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 0.000 174.723 174.700 0.039 0.000 1.109 1 T CA 0.000 62.117 62.100 0.029 0.000 1.349 1 T CB 0.000 68.884 68.868 0.026 0.000 0.612 2 E N 1.645 121.871 120.200 0.043 0.000 2.260 2 E HA 0.592 4.942 4.350 0.000 0.000 0.266 2 E C -0.711 175.928 176.600 0.064 0.000 0.887 2 E CA -0.870 55.568 56.400 0.063 0.000 0.777 2 E CB 1.992 31.750 29.700 0.096 0.000 1.205 2 E HN 0.693 nan 8.360 nan 0.000 0.414 3 T N -0.444 114.149 114.554 0.064 0.000 2.893 3 T HA 0.650 5.000 4.350 0.000 0.000 0.291 3 T C -0.321 174.423 174.700 0.073 0.000 1.028 3 T CA -0.639 61.499 62.100 0.063 0.000 0.995 3 T CB 1.900 70.796 68.868 0.047 0.000 1.051 3 T HN 0.164 nan 8.240 nan 0.000 0.470 4 T N 2.372 116.970 114.554 0.074 0.000 2.879 4 T HA 0.703 5.053 4.350 0.000 0.000 0.290 4 T C -0.931 173.795 174.700 0.042 0.000 0.993 4 T CA -0.694 61.462 62.100 0.094 0.000 0.975 4 T CB 1.519 70.469 68.868 0.136 0.000 0.981 4 T HN 0.821 nan 8.240 nan 0.000 0.439 5 S N 2.515 118.243 115.700 0.047 0.000 2.546 5 S HA 0.903 5.373 4.470 0.000 0.000 0.274 5 S C -1.220 173.383 174.600 0.005 0.000 1.121 5 S CA -1.033 57.130 58.200 -0.063 0.000 0.887 5 S CB 1.395 64.563 63.200 -0.053 0.000 1.094 5 S HN 0.770 nan 8.310 nan 0.000 0.474 6 F N 0.201 120.072 119.950 -0.132 0.000 2.668 6 F HA 0.894 5.421 4.527 0.000 0.000 0.309 6 F C -2.031 173.704 175.800 -0.109 0.000 1.117 6 F CA -1.326 56.592 58.000 -0.138 0.000 0.951 6 F CB 1.115 39.964 39.000 -0.252 0.000 1.323 6 F HN 0.555 nan 8.300 nan 0.000 0.451 7 L N 3.262 124.582 121.223 0.162 0.000 2.470 7 L HA 0.773 5.114 4.340 0.000 0.000 0.268 7 L C -1.966 174.960 176.870 0.094 0.000 0.964 7 L CA -0.607 54.273 54.840 0.067 0.000 0.839 7 L CB 2.020 44.075 42.059 -0.007 0.000 1.276 7 L HN 0.724 nan 8.230 nan 0.000 0.403 8 I N 4.308 124.897 120.570 0.031 0.000 2.468 8 I HA 0.324 4.494 4.170 0.000 0.000 0.284 8 I C 0.584 176.556 176.117 -0.242 0.000 1.038 8 I CA -0.129 61.067 61.300 -0.174 0.000 1.083 8 I CB 2.152 39.924 38.000 -0.380 0.000 1.223 8 I HN 0.767 nan 8.210 nan 0.000 0.443 9 T N 1.134 115.580 114.554 -0.179 0.000 3.069 9 T HA 0.209 4.560 4.350 0.000 0.000 0.252 9 T C 0.285 174.917 174.700 -0.113 0.000 1.053 9 T CA -0.004 62.033 62.100 -0.105 0.000 0.964 9 T CB -0.020 68.826 68.868 -0.037 0.000 1.005 9 T HN 0.533 nan 8.240 nan 0.000 0.532 10 K N 0.320 120.592 120.400 -0.213 0.000 2.571 10 K HA 0.547 4.867 4.320 0.000 0.000 0.252 10 K C -1.804 174.686 176.600 -0.183 0.000 0.956 10 K CA -0.812 55.422 56.287 -0.089 0.000 0.822 10 K CB 0.545 33.031 32.500 -0.023 0.000 1.286 10 K HN 0.007 nan 8.250 nan 0.000 0.439 11 F N 1.721 121.702 119.950 0.051 0.000 2.379 11 F HA 0.484 5.011 4.527 0.000 0.000 0.332 11 F C 0.558 176.383 175.800 0.041 0.000 1.096 11 F CA -0.125 57.911 58.000 0.059 0.000 1.105 11 F CB 2.058 41.098 39.000 0.066 0.000 1.189 11 F HN 0.524 nan 8.300 nan 0.000 0.515 12 S N 3.026 118.851 115.700 0.208 0.000 2.687 12 S HA 0.278 4.748 4.470 0.000 0.000 0.283 12 S C -1.681 172.991 174.600 0.120 0.000 1.170 12 S CA -1.129 57.146 58.200 0.125 0.000 1.008 12 S CB 1.500 64.754 63.200 0.091 0.000 1.026 12 S HN 0.382 nan 8.310 nan 0.000 0.541 13 P HA -0.041 nan 4.420 nan 0.000 0.220 13 P C -0.071 177.249 177.300 0.034 0.000 1.148 13 P CA 1.300 64.426 63.100 0.045 0.000 0.803 13 P CB 0.009 31.732 31.700 0.039 0.000 0.782 14 D N -0.620 119.814 120.400 0.058 0.000 2.400 14 D HA 0.121 4.761 4.640 0.000 0.000 0.272 14 D C -0.659 175.709 176.300 0.114 0.000 1.220 14 D CA -0.526 53.511 54.000 0.063 0.000 0.897 14 D CB -0.076 40.748 40.800 0.041 0.000 1.134 14 D HN -0.300 nan 8.370 nan 0.000 0.507 15 Q N 2.026 121.945 119.800 0.199 0.000 2.678 15 Q HA 0.157 4.497 4.340 0.000 0.000 0.222 15 Q C 0.767 176.902 176.000 0.225 0.000 1.281 15 Q CA 0.150 56.101 55.803 0.246 0.000 0.994 15 Q CB 0.521 29.501 28.738 0.403 0.000 1.452 15 Q HN 0.437 nan 8.270 nan 0.000 0.570 16 Q N 0.982 120.851 119.800 0.115 0.000 2.437 16 Q HA -0.116 4.225 4.340 0.000 0.000 0.210 16 Q C 0.444 176.432 176.000 -0.020 0.000 0.972 16 Q CA 0.960 56.800 55.803 0.060 0.000 0.903 16 Q CB 0.203 28.959 28.738 0.029 0.000 0.967 16 Q HN 0.652 nan 8.270 nan 0.000 0.486 17 N N -0.350 118.322 118.700 -0.045 0.000 2.322 17 N HA 0.046 4.786 4.740 0.000 0.000 0.194 17 N C -0.400 174.945 175.510 -0.275 0.000 1.126 17 N CA 0.178 53.114 53.050 -0.189 0.000 0.845 17 N CB 0.288 38.670 38.487 -0.176 0.000 0.976 17 N HN 0.013 nan 8.380 nan 0.000 0.475 18 L N 0.428 121.545 121.223 -0.177 0.000 2.341 18 L HA 0.567 4.907 4.340 0.000 0.000 0.267 18 L C -0.317 176.280 176.870 -0.454 0.000 1.009 18 L CA -0.987 53.632 54.840 -0.370 0.000 0.819 18 L CB 2.047 43.839 42.059 -0.445 0.000 1.323 18 L HN -0.027 nan 8.230 nan 0.000 0.425 19 I N 1.700 121.965 120.570 -0.508 0.000 2.354 19 I HA 0.368 4.538 4.170 0.000 0.000 0.292 19 I C -0.991 174.833 176.117 -0.488 0.000 0.989 19 I CA -0.316 60.781 61.300 -0.339 0.000 1.188 19 I CB 1.082 38.964 38.000 -0.198 0.000 1.342 19 I HN 0.281 nan 8.210 nan 0.000 0.457 20 F N 4.299 124.245 119.950 -0.006 0.000 2.450 20 F HA 0.556 5.083 4.527 0.000 0.000 0.332 20 F C 0.168 175.973 175.800 0.008 0.000 1.093 20 F CA -0.458 57.550 58.000 0.012 0.000 1.003 20 F CB 1.385 40.406 39.000 0.035 0.000 1.151 20 F HN 0.351 nan 8.300 nan 0.000 0.474 21 Q N 0.894 120.803 119.800 0.183 0.000 2.389 21 Q HA 0.585 4.925 4.340 0.000 0.000 0.277 21 Q C 0.300 176.359 176.000 0.099 0.000 1.082 21 Q CA -0.577 55.282 55.803 0.094 0.000 0.810 21 Q CB 2.638 31.398 28.738 0.037 0.000 1.374 21 Q HN 0.913 nan 8.270 nan 0.000 0.422 22 G N 2.039 110.875 108.800 0.060 0.000 2.583 22 G HA2 -0.332 3.628 3.960 0.000 0.000 0.292 22 G HA3 -0.332 3.628 3.960 0.000 0.000 0.292 22 G C -0.042 174.898 174.900 0.066 0.000 1.203 22 G CA 0.501 45.630 45.100 0.049 0.000 0.987 22 G HN 0.726 nan 8.290 nan 0.000 0.554 23 D N 2.052 122.498 120.400 0.075 0.000 2.328 23 D HA 0.345 4.985 4.640 0.000 0.000 0.226 23 D C 1.445 177.848 176.300 0.172 0.000 1.066 23 D CA 0.973 55.020 54.000 0.078 0.000 0.861 23 D CB -0.415 40.425 40.800 0.067 0.000 0.912 23 D HN 0.731 nan 8.370 nan 0.000 0.521 24 G N 0.450 109.379 108.800 0.216 0.000 2.441 24 G HA2 0.386 4.346 3.960 0.000 0.000 0.243 24 G HA3 0.386 4.346 3.960 0.000 0.000 0.243 24 G C -0.424 174.641 174.900 0.276 0.000 1.281 24 G CA -0.095 45.197 45.100 0.320 0.000 0.854 24 G HN 0.256 nan 8.290 nan 0.000 0.560 25 Y N -1.175 119.045 120.300 -0.132 0.000 2.788 25 Y HA 0.720 5.271 4.550 0.000 0.000 0.335 25 Y C -0.325 175.383 175.900 -0.319 0.000 1.287 25 Y CA -1.067 56.705 58.100 -0.547 0.000 1.068 25 Y CB 0.856 39.101 38.460 -0.359 0.000 1.340 25 Y HN 0.737 nan 8.280 nan 0.000 0.449 26 T N -0.218 114.005 114.554 -0.552 0.000 2.888 26 T HA 0.696 5.046 4.350 0.000 0.000 0.284 26 T C -0.713 173.738 174.700 -0.414 0.000 1.017 26 T CA -0.435 61.414 62.100 -0.417 0.000 1.022 26 T CB 1.708 70.531 68.868 -0.076 0.000 1.013 26 T HN 1.052 nan 8.240 nan 0.000 0.465 27 T N 0.854 115.204 114.554 -0.340 0.000 2.957 27 T HA 0.378 4.728 4.350 0.000 0.000 0.336 27 T C -1.162 173.495 174.700 -0.072 0.000 1.462 27 T CA -0.811 61.189 62.100 -0.167 0.000 1.073 27 T CB 0.732 69.481 68.868 -0.199 0.000 1.319 27 T HN 0.874 nan 8.240 nan 0.000 0.485 28 K N 3.176 123.572 120.400 -0.006 0.000 3.071 28 K HA -0.209 4.111 4.320 0.000 0.000 0.262 28 K C 0.193 176.816 176.600 0.037 0.000 0.977 28 K CA 1.190 57.487 56.287 0.017 0.000 0.721 28 K CB -1.333 31.174 32.500 0.012 0.000 1.293 28 K HN 0.906 nan 8.250 nan 0.000 0.475 29 E N -2.166 118.073 120.200 0.064 0.000 3.370 29 E HA -0.297 4.053 4.350 0.000 0.000 0.291 29 E C -0.165 176.569 176.600 0.224 0.000 0.916 29 E CA 1.860 58.339 56.400 0.131 0.000 0.981 29 E CB -0.904 28.858 29.700 0.102 0.000 1.498 29 E HN 0.749 nan 8.360 nan 0.000 0.452 30 K N 0.331 120.793 120.400 0.103 0.000 2.281 30 K HA 0.632 4.952 4.320 0.000 0.000 0.242 30 K C -0.491 175.967 176.600 -0.237 0.000 0.971 30 K CA -1.117 55.188 56.287 0.030 0.000 0.834 30 K CB 1.963 34.451 32.500 -0.021 0.000 1.181 30 K HN -0.036 nan 8.250 nan 0.000 0.435 31 L N 1.574 122.469 121.223 -0.547 0.000 2.260 31 L HA 0.260 4.600 4.340 0.000 0.000 0.289 31 L C -0.575 176.116 176.870 -0.298 0.000 1.057 31 L CA 0.464 54.929 54.840 -0.624 0.000 0.811 31 L CB 1.119 42.541 42.059 -1.062 0.000 1.184 31 L HN 0.864 nan 8.230 nan 0.000 0.429 32 T N 5.330 119.700 114.554 -0.306 0.000 2.758 32 T HA 0.336 4.686 4.350 0.000 0.000 0.285 32 T C 0.960 175.657 174.700 -0.004 0.000 0.981 32 T CA -0.727 61.274 62.100 -0.165 0.000 0.965 32 T CB 0.509 69.257 68.868 -0.200 0.000 0.927 32 T HN 0.516 nan 8.240 nan 0.000 0.448 33 L N 4.236 125.507 121.223 0.080 0.000 2.102 33 L HA 0.277 4.618 4.340 0.000 0.000 0.202 33 L C 1.633 178.595 176.870 0.154 0.000 1.076 33 L CA 1.318 56.245 54.840 0.145 0.000 0.761 33 L CB -1.143 41.030 42.059 0.190 0.000 0.921 33 L HN 0.952 nan 8.230 nan 0.000 0.444 34 T N -2.517 112.124 114.554 0.144 0.000 2.916 34 T HA 0.441 4.791 4.350 0.000 0.000 0.305 34 T C -0.244 174.531 174.700 0.126 0.000 1.119 34 T CA -0.851 61.330 62.100 0.135 0.000 1.008 34 T CB 2.644 71.585 68.868 0.121 0.000 1.129 34 T HN -0.077 nan 8.240 nan 0.000 0.480 35 K N 0.818 121.292 120.400 0.124 0.000 2.127 35 K HA 0.661 4.981 4.320 0.000 0.000 0.240 35 K C 0.421 177.070 176.600 0.082 0.000 1.024 35 K CA -0.774 55.576 56.287 0.106 0.000 0.918 35 K CB 0.635 33.196 32.500 0.101 0.000 1.108 35 K HN 0.781 nan 8.250 nan 0.000 0.485 36 A N 1.574 124.436 122.820 0.069 0.000 3.037 36 A HA 0.279 4.599 4.320 0.000 0.000 0.272 36 A C -0.295 177.318 177.584 0.048 0.000 1.723 36 A CA -0.349 51.724 52.037 0.059 0.000 1.413 36 A CB -1.152 17.880 19.000 0.053 0.000 1.112 36 A HN 0.402 nan 8.150 nan 0.000 0.606 37 V N -1.744 118.198 119.914 0.047 0.000 3.007 37 V HA 0.649 4.769 4.120 0.000 0.000 0.311 37 V C -0.543 175.569 176.094 0.029 0.000 1.120 37 V CA -1.563 60.758 62.300 0.034 0.000 0.980 37 V CB 1.439 33.280 31.823 0.031 0.000 1.033 37 V HN 0.421 nan 8.190 nan 0.000 0.429 38 K N 1.752 122.163 120.400 0.019 0.000 2.355 38 K HA 0.350 4.670 4.320 0.000 0.000 0.270 38 K C 0.383 176.989 176.600 0.010 0.000 1.003 38 K CA 0.917 57.210 56.287 0.010 0.000 0.957 38 K CB -0.260 32.243 32.500 0.004 0.000 0.939 38 K HN 0.935 nan 8.250 nan 0.000 0.482 39 N N 0.101 118.804 118.700 0.004 0.000 2.688 39 N HA -0.240 4.500 4.740 0.000 0.000 0.258 39 N C -0.976 174.544 175.510 0.017 0.000 1.016 39 N CA 0.693 53.748 53.050 0.008 0.000 0.747 39 N CB -0.616 37.874 38.487 0.005 0.000 0.895 39 N HN 0.516 nan 8.380 nan 0.000 0.543 40 T N -0.754 113.816 114.554 0.027 0.000 2.907 40 T HA 0.762 5.112 4.350 0.000 0.000 0.290 40 T C -1.229 173.497 174.700 0.042 0.000 1.066 40 T CA -0.606 61.514 62.100 0.032 0.000 1.012 40 T CB 2.034 70.924 68.868 0.036 0.000 1.184 40 T HN 0.051 nan 8.240 nan 0.000 0.522 41 V N 0.953 120.891 119.914 0.040 0.000 2.888 41 V HA 0.937 5.057 4.120 0.000 0.000 0.309 41 V C -0.475 175.652 176.094 0.055 0.000 1.114 41 V CA 0.083 62.407 62.300 0.041 0.000 0.940 41 V CB 1.749 33.581 31.823 0.014 0.000 1.021 41 V HN 1.128 nan 8.190 nan 0.000 0.426 42 G N 5.540 114.382 108.800 0.069 0.000 2.682 42 G HA2 0.780 4.740 3.960 0.000 0.000 0.300 42 G HA3 0.780 4.740 3.960 0.000 0.000 0.300 42 G C -1.524 173.429 174.900 0.089 0.000 1.391 42 G CA -0.836 44.323 45.100 0.099 0.000 0.990 42 G HN 0.778 nan 8.290 nan 0.000 0.501 43 R N -0.088 120.471 120.500 0.098 0.000 2.771 43 R HA 0.815 5.155 4.340 0.000 0.000 0.274 43 R C -1.151 175.184 176.300 0.058 0.000 0.987 43 R CA -0.975 55.177 56.100 0.086 0.000 0.908 43 R CB 2.703 33.052 30.300 0.081 0.000 1.213 43 R HN 0.806 nan 8.270 nan 0.000 0.468 44 A N 2.483 125.291 122.820 -0.021 0.000 2.427 44 A HA 0.691 5.011 4.320 0.000 0.000 0.298 44 A C -1.372 176.068 177.584 -0.240 0.000 1.036 44 A CA -0.611 51.291 52.037 -0.225 0.000 0.701 44 A CB 1.195 20.054 19.000 -0.235 0.000 1.250 44 A HN 0.508 nan 8.150 nan 0.000 0.412 45 L N 1.435 122.481 121.223 -0.295 0.000 2.370 45 L HA 0.472 4.812 4.340 0.000 0.000 0.266 45 L C -0.420 176.329 176.870 -0.201 0.000 1.002 45 L CA -0.722 53.969 54.840 -0.248 0.000 0.818 45 L CB 1.979 43.917 42.059 -0.200 0.000 1.325 45 L HN 0.798 nan 8.230 nan 0.000 0.418 46 Y N 0.604 120.737 120.300 -0.278 0.000 2.411 46 Y HA -0.050 4.500 4.550 0.000 0.000 0.333 46 Y C 1.587 177.341 175.900 -0.244 0.000 1.186 46 Y CA 0.598 58.508 58.100 -0.317 0.000 1.381 46 Y CB 1.640 39.923 38.460 -0.296 0.000 1.273 46 Y HN 0.782 nan 8.280 nan 0.000 0.546 47 S N 2.641 117.819 115.700 -0.870 0.000 2.370 47 S HA -0.172 4.298 4.470 0.000 0.000 0.226 47 S C 0.950 175.251 174.600 -0.498 0.000 1.033 47 S CA 1.273 59.103 58.200 -0.617 0.000 1.011 47 S CB -0.412 62.436 63.200 -0.587 0.000 0.852 47 S HN 0.655 nan 8.310 nan 0.000 0.457 48 S N 1.876 117.194 115.700 -0.637 0.000 2.545 48 S HA 0.474 4.944 4.470 0.000 0.000 0.275 48 S C -2.642 171.933 174.600 -0.042 0.000 1.299 48 S CA -1.650 56.415 58.200 -0.225 0.000 1.048 48 S CB 0.588 63.741 63.200 -0.078 0.000 0.938 48 S HN 0.218 nan 8.310 nan 0.000 0.496 49 P HA 0.229 nan 4.420 nan 0.000 0.269 49 P C -0.908 176.409 177.300 0.029 0.000 1.215 49 P CA -0.239 62.845 63.100 -0.027 0.000 0.780 49 P CB 0.304 31.965 31.700 -0.064 0.000 0.898 50 I N 1.681 122.275 120.570 0.039 0.000 2.433 50 I HA 0.207 4.377 4.170 0.000 0.000 0.292 50 I C 0.311 176.488 176.117 0.100 0.000 1.001 50 I CA -0.385 60.962 61.300 0.078 0.000 1.119 50 I CB 1.060 39.091 38.000 0.052 0.000 1.289 50 I HN 0.463 nan 8.210 nan 0.000 0.438 51 H N 5.235 124.306 119.070 0.003 0.000 2.911 51 H HA 0.227 4.783 4.556 0.000 0.000 0.273 51 H C 0.413 175.757 175.328 0.026 0.000 1.157 51 H CA -0.315 55.722 56.048 -0.019 0.000 1.402 51 H CB 1.361 31.115 29.762 -0.014 0.000 1.463 51 H HN 0.527 nan 8.280 nan 0.000 0.475 52 I N 6.280 126.956 120.570 0.177 0.000 3.265 52 I HA 0.042 4.212 4.170 0.000 0.000 0.282 52 I C -0.262 176.013 176.117 0.263 0.000 1.207 52 I CA 0.262 61.670 61.300 0.180 0.000 1.449 52 I CB 0.290 38.390 38.000 0.166 0.000 1.121 52 I HN 0.555 nan 8.210 nan 0.000 0.442 53 W N -0.782 120.526 121.300 0.014 0.000 3.025 53 W HA 0.510 5.170 4.660 0.000 0.000 0.343 53 W C -1.927 174.563 176.519 -0.049 0.000 1.246 53 W CA -1.083 56.247 57.345 -0.025 0.000 1.178 53 W CB 0.565 30.043 29.460 0.030 0.000 1.463 53 W HN -0.148 nan 8.180 nan 0.000 0.578 54 D N 1.117 121.585 120.400 0.114 0.000 2.757 54 D HA 0.292 4.932 4.640 0.000 0.000 0.249 54 D C 0.852 177.238 176.300 0.144 0.000 1.168 54 D CA -0.495 53.480 54.000 -0.041 0.000 0.870 54 D CB 2.323 43.086 40.800 -0.062 0.000 1.411 54 D HN 0.472 nan 8.370 nan 0.000 0.525 55 R N 2.596 123.073 120.500 -0.038 0.000 2.115 55 R HA -0.069 4.271 4.340 0.000 0.000 0.230 55 R C 1.102 177.481 176.300 0.131 0.000 1.111 55 R CA 1.318 57.507 56.100 0.149 0.000 0.976 55 R CB 0.245 30.552 30.300 0.012 0.000 0.870 55 R HN 0.576 nan 8.270 nan 0.000 0.445 56 E N -0.770 119.474 120.200 0.074 0.000 2.047 56 E HA -0.157 4.194 4.350 0.000 0.000 0.191 56 E C 1.776 178.421 176.600 0.075 0.000 0.987 56 E CA 1.907 58.346 56.400 0.065 0.000 0.799 56 E CB 0.064 29.791 29.700 0.045 0.000 0.752 56 E HN 0.505 nan 8.360 nan 0.000 0.449 57 T N -4.005 110.599 114.554 0.084 0.000 3.015 57 T HA 0.266 4.616 4.350 0.000 0.000 0.250 57 T C 1.569 176.330 174.700 0.102 0.000 1.057 57 T CA 0.636 62.783 62.100 0.078 0.000 1.066 57 T CB 0.863 69.767 68.868 0.059 0.000 0.959 57 T HN 0.290 nan 8.240 nan 0.000 0.488 58 G N 1.798 110.694 108.800 0.160 0.000 2.176 58 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 58 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 58 G C -0.103 174.899 174.900 0.171 0.000 0.979 58 G CA -0.101 45.110 45.100 0.186 0.000 0.641 58 G HN 0.636 nan 8.290 nan 0.000 0.530 59 N N 0.022 118.811 118.700 0.148 0.000 2.492 59 N HA 0.460 5.200 4.740 0.000 0.000 0.260 59 N C 0.183 175.808 175.510 0.192 0.000 1.215 59 N CA 0.266 53.391 53.050 0.125 0.000 0.923 59 N CB 1.622 40.153 38.487 0.072 0.000 1.092 59 N HN 0.235 nan 8.380 nan 0.000 0.448 60 V N 0.606 120.630 119.914 0.184 0.000 2.680 60 V HA 0.632 4.752 4.120 0.000 0.000 0.309 60 V C 0.239 176.470 176.094 0.229 0.000 1.052 60 V CA -1.220 61.232 62.300 0.252 0.000 0.908 60 V CB 1.665 33.642 31.823 0.256 0.000 1.001 60 V HN 0.768 nan 8.190 nan 0.000 0.431 61 A N 3.373 126.346 122.820 0.255 0.000 2.371 61 A HA 0.490 4.811 4.320 0.000 0.000 0.257 61 A C 0.136 177.928 177.584 0.347 0.000 1.089 61 A CA -0.254 51.931 52.037 0.248 0.000 0.794 61 A CB -0.186 18.961 19.000 0.246 0.000 1.029 61 A HN 0.938 nan 8.150 nan 0.000 0.488 62 N N 0.093 118.935 118.700 0.237 0.000 2.529 62 N HA 0.584 5.324 4.740 0.000 0.000 0.278 62 N C -0.687 174.980 175.510 0.261 0.000 1.146 62 N CA 0.164 53.321 53.050 0.178 0.000 0.980 62 N CB 0.833 39.352 38.487 0.052 0.000 1.124 62 N HN 0.621 nan 8.380 nan 0.000 0.458 63 F N -0.898 119.165 119.950 0.188 0.000 2.645 63 F HA 0.809 5.336 4.527 0.000 0.000 0.310 63 F C -1.482 174.363 175.800 0.075 0.000 1.102 63 F CA -1.224 56.843 58.000 0.112 0.000 0.952 63 F CB 0.735 39.804 39.000 0.116 0.000 1.326 63 F HN 0.169 nan 8.300 nan 0.000 0.456 64 V N -0.199 119.896 119.914 0.302 0.000 2.888 64 V HA 0.852 4.972 4.120 0.000 0.000 0.309 64 V C -0.878 175.291 176.094 0.125 0.000 1.114 64 V CA -0.611 61.766 62.300 0.128 0.000 0.940 64 V CB 1.067 32.894 31.823 0.007 0.000 1.021 64 V HN 1.169 nan 8.190 nan 0.000 0.426 65 T N 1.565 116.140 114.554 0.036 0.000 2.912 65 T HA 0.676 5.026 4.350 0.000 0.000 0.299 65 T C -0.856 173.783 174.700 -0.102 0.000 1.052 65 T CA -0.151 61.903 62.100 -0.077 0.000 0.996 65 T CB 1.823 70.573 68.868 -0.196 0.000 1.070 65 T HN 0.905 nan 8.240 nan 0.000 0.465 66 S N 3.359 119.016 115.700 -0.073 0.000 2.500 66 S HA 0.897 5.367 4.470 0.000 0.000 0.301 66 S C -1.273 173.358 174.600 0.051 0.000 1.092 66 S CA -0.654 57.477 58.200 -0.116 0.000 1.030 66 S CB 0.580 63.724 63.200 -0.093 0.000 1.031 66 S HN 0.653 nan 8.310 nan 0.000 0.483 67 F N -1.040 118.899 119.950 -0.017 0.000 2.668 67 F HA 0.763 5.290 4.527 0.000 0.000 0.309 67 F C -0.712 175.130 175.800 0.070 0.000 1.117 67 F CA -0.892 57.142 58.000 0.057 0.000 0.951 67 F CB 1.110 40.178 39.000 0.114 0.000 1.323 67 F HN 0.277 nan 8.300 nan 0.000 0.451 68 T N 2.746 117.489 114.554 0.316 0.000 2.792 68 T HA 0.660 5.010 4.350 0.000 0.000 0.280 68 T C -1.172 173.708 174.700 0.300 0.000 0.990 68 T CA -0.466 61.739 62.100 0.176 0.000 0.960 68 T CB 0.990 69.907 68.868 0.082 0.000 0.939 68 T HN 0.658 nan 8.240 nan 0.000 0.439 69 F N 1.252 121.187 119.950 -0.025 0.000 2.620 69 F HA 0.950 5.477 4.527 0.000 0.000 0.320 69 F C -1.512 174.199 175.800 -0.148 0.000 1.069 69 F CA -1.233 56.666 58.000 -0.168 0.000 0.953 69 F CB 1.263 39.947 39.000 -0.525 0.000 1.322 69 F HN 0.282 nan 8.300 nan 0.000 0.479 70 V N 2.981 122.804 119.914 -0.151 0.000 2.760 70 V HA 0.451 4.571 4.120 0.000 0.000 0.309 70 V C -0.641 175.442 176.094 -0.018 0.000 1.077 70 V CA -0.759 61.444 62.300 -0.161 0.000 0.910 70 V CB 2.055 33.842 31.823 -0.060 0.000 1.008 70 V HN 0.769 nan 8.190 nan 0.000 0.424 71 I N 4.025 124.601 120.570 0.009 0.000 2.362 71 I HA 0.471 4.641 4.170 0.000 0.000 0.289 71 I C -0.494 175.658 176.117 0.058 0.000 0.994 71 I CA -0.390 60.975 61.300 0.108 0.000 1.158 71 I CB 1.606 39.743 38.000 0.229 0.000 1.315 71 I HN 0.514 nan 8.210 nan 0.000 0.451 72 N N 5.876 124.611 118.700 0.058 0.000 2.569 72 N HA 0.519 5.259 4.740 0.000 0.000 0.254 72 N C -0.912 174.626 175.510 0.048 0.000 1.004 72 N CA -0.241 52.831 53.050 0.037 0.000 0.904 72 N CB 2.116 40.622 38.487 0.032 0.000 1.165 72 N HN 0.638 nan 8.380 nan 0.000 0.513 73 A N 2.921 125.765 122.820 0.039 0.000 2.324 73 A HA 0.625 4.945 4.320 0.000 0.000 0.330 73 A C -1.359 176.249 177.584 0.039 0.000 1.165 73 A CA -1.325 50.739 52.037 0.046 0.000 0.813 73 A CB 0.999 20.026 19.000 0.046 0.000 1.197 73 A HN 0.312 nan 8.150 nan 0.000 0.484 74 P HA -0.114 nan 4.420 nan 0.000 0.215 74 P C 0.153 177.484 177.300 0.052 0.000 1.157 74 P CA 1.109 64.235 63.100 0.043 0.000 0.868 74 P CB 0.139 31.864 31.700 0.043 0.000 0.788 75 N N -0.862 117.877 118.700 0.064 0.000 2.417 75 N HA 0.123 4.863 4.740 0.000 0.000 0.274 75 N C 0.428 175.991 175.510 0.088 0.000 0.987 75 N CA -0.127 52.979 53.050 0.095 0.000 0.912 75 N CB 1.317 39.870 38.487 0.111 0.000 1.177 75 N HN -0.195 nan 8.380 nan 0.000 0.490 76 S N 2.772 118.519 115.700 0.079 0.000 2.507 76 S HA -0.055 4.415 4.470 0.000 0.000 0.235 76 S C 0.845 175.279 174.600 -0.276 0.000 0.988 76 S CA 0.719 58.861 58.200 -0.096 0.000 0.944 76 S CB -0.211 62.870 63.200 -0.199 0.000 0.762 76 S HN 0.645 nan 8.310 nan 0.000 0.526 77 Y N 1.356 121.665 120.300 0.014 0.000 2.507 77 Y HA 0.278 4.828 4.550 0.000 0.000 0.263 77 Y C 0.341 176.275 175.900 0.056 0.000 1.093 77 Y CA -0.385 57.728 58.100 0.022 0.000 1.285 77 Y CB -0.078 38.389 38.460 0.011 0.000 1.115 77 Y HN 0.195 nan 8.280 nan 0.000 0.533 78 N N 0.604 119.410 118.700 0.176 0.000 2.816 78 N HA 0.463 5.203 4.740 0.000 0.000 0.236 78 N C -1.679 173.909 175.510 0.131 0.000 1.076 78 N CA -0.099 53.046 53.050 0.159 0.000 0.902 78 N CB 1.349 39.918 38.487 0.137 0.000 1.149 78 N HN -0.212 nan 8.380 nan 0.000 0.506 79 V N 0.479 120.490 119.914 0.161 0.000 2.808 79 V HA 0.873 4.993 4.120 0.000 0.000 0.308 79 V C -0.784 175.465 176.094 0.259 0.000 1.099 79 V CA -0.995 61.397 62.300 0.154 0.000 0.920 79 V CB 1.814 33.704 31.823 0.111 0.000 1.014 79 V HN 0.488 nan 8.190 nan 0.000 0.425 80 A N 1.957 124.860 122.820 0.138 0.000 2.408 80 A HA 0.761 5.081 4.320 0.000 0.000 0.295 80 A C -0.322 177.312 177.584 0.084 0.000 1.040 80 A CA -0.369 51.726 52.037 0.097 0.000 0.707 80 A CB 1.586 20.460 19.000 -0.210 0.000 1.235 80 A HN 0.798 nan 8.150 nan 0.000 0.418 81 D N 1.133 121.612 120.400 0.132 0.000 2.766 81 D HA 0.408 5.048 4.640 0.000 0.000 0.284 81 D C 0.901 177.363 176.300 0.270 0.000 1.050 81 D CA 1.516 55.615 54.000 0.164 0.000 0.945 81 D CB 1.431 42.304 40.800 0.123 0.000 1.272 81 D HN 1.132 nan 8.370 nan 0.000 0.482 82 G N 0.368 109.336 108.800 0.280 0.000 2.362 82 G HA2 0.235 4.195 3.960 0.000 0.000 0.288 82 G HA3 0.235 4.195 3.960 0.000 0.000 0.288 82 G C -2.115 173.016 174.900 0.386 0.000 1.305 82 G CA -0.727 44.598 45.100 0.375 0.000 0.910 82 G HN 0.097 nan 8.290 nan 0.000 0.518 83 F N 0.664 120.746 119.950 0.221 0.000 2.613 83 F HA 0.834 5.361 4.527 0.000 0.000 0.310 83 F C -0.006 175.910 175.800 0.193 0.000 1.085 83 F CA 0.329 58.407 58.000 0.130 0.000 0.945 83 F CB 2.465 41.477 39.000 0.020 0.000 1.298 83 F HN 1.145 nan 8.300 nan 0.000 0.455 84 T N 1.762 115.910 114.554 -0.678 0.000 2.883 84 T HA 0.603 4.953 4.350 0.000 0.000 0.301 84 T C -1.578 172.844 174.700 -0.463 0.000 1.158 84 T CA -0.627 61.277 62.100 -0.327 0.000 1.007 84 T CB 1.628 70.453 68.868 -0.071 0.000 1.186 84 T HN 0.678 nan 8.240 nan 0.000 0.499 85 F N 3.520 123.359 119.950 -0.185 0.000 2.443 85 F HA 0.778 5.305 4.527 0.000 0.000 0.335 85 F C -1.303 174.507 175.800 0.016 0.000 1.104 85 F CA -1.728 56.161 58.000 -0.184 0.000 1.013 85 F CB 1.090 40.089 39.000 -0.002 0.000 1.136 85 F HN 0.778 nan 8.300 nan 0.000 0.470 86 F N 4.520 123.839 119.950 -1.053 0.000 2.643 86 F HA 0.817 5.344 4.527 0.000 0.000 0.314 86 F C -2.001 173.320 175.800 -0.798 0.000 1.096 86 F CA -1.649 55.919 58.000 -0.721 0.000 0.953 86 F CB 1.269 39.987 39.000 -0.469 0.000 1.345 86 F HN 0.292 nan 8.300 nan 0.000 0.468 87 I N 2.164 122.563 120.570 -0.286 0.000 2.466 87 I HA 0.795 4.965 4.170 0.000 0.000 0.289 87 I C -0.443 175.667 176.117 -0.012 0.000 1.026 87 I CA -0.741 60.407 61.300 -0.254 0.000 1.078 87 I CB 1.572 39.457 38.000 -0.191 0.000 1.249 87 I HN 1.045 nan 8.210 nan 0.000 0.429 88 A N 6.576 129.395 122.820 -0.001 0.000 2.567 88 A HA 0.922 5.242 4.320 0.000 0.000 0.289 88 A C -2.862 174.723 177.584 0.002 0.000 1.177 88 A CA -1.365 50.695 52.037 0.038 0.000 0.694 88 A CB 0.824 19.899 19.000 0.125 0.000 1.292 88 A HN 0.443 nan 8.150 nan 0.000 0.425 89 P HA 0.258 nan 4.420 nan 0.000 0.269 89 P C 1.020 178.304 177.300 -0.027 0.000 1.217 89 P CA -0.363 62.728 63.100 -0.016 0.000 0.783 89 P CB 0.459 32.148 31.700 -0.019 0.000 0.898 90 V N 1.139 121.030 119.914 -0.040 0.000 2.324 90 V HA -0.238 3.882 4.120 0.000 0.000 0.250 90 V C 1.393 177.458 176.094 -0.049 0.000 1.060 90 V CA 2.482 64.751 62.300 -0.052 0.000 1.042 90 V CB -1.128 30.657 31.823 -0.062 0.000 0.650 90 V HN 0.718 nan 8.190 nan 0.000 0.450 91 D N -0.845 119.528 120.400 -0.044 0.000 2.352 91 D HA 0.000 4.640 4.640 0.000 0.000 0.236 91 D C 0.885 177.159 176.300 -0.044 0.000 1.148 91 D CA 0.093 54.066 54.000 -0.044 0.000 0.844 91 D CB -0.625 40.149 40.800 -0.043 0.000 0.933 91 D HN 0.342 nan 8.370 nan 0.000 0.507 92 T N 0.597 115.130 114.554 -0.036 0.000 2.934 92 T HA 0.085 4.436 4.350 0.000 0.000 0.306 92 T C -0.070 174.600 174.700 -0.050 0.000 1.042 92 T CA -0.061 62.013 62.100 -0.043 0.000 1.145 92 T CB 0.497 69.370 68.868 0.008 0.000 0.982 92 T HN 0.292 nan 8.240 nan 0.000 0.544 93 K N 4.431 124.780 120.400 -0.085 0.000 2.444 93 K HA 0.556 4.877 4.320 0.000 0.000 0.252 93 K C -3.121 173.398 176.600 -0.135 0.000 0.993 93 K CA -2.207 54.030 56.287 -0.084 0.000 0.847 93 K CB 1.550 34.009 32.500 -0.069 0.000 1.340 93 K HN 0.280 nan 8.250 nan 0.000 0.446 94 P HA 0.020 nan 4.420 nan 0.000 0.266 94 P C -0.480 176.726 177.300 -0.158 0.000 1.195 94 P CA 0.036 63.044 63.100 -0.152 0.000 0.768 94 P CB 0.593 32.236 31.700 -0.094 0.000 0.838 95 Q N 0.695 120.374 119.800 -0.201 0.000 2.915 95 Q HA 0.311 4.651 4.340 0.000 0.000 0.186 95 Q C 0.164 176.082 176.000 -0.138 0.000 1.106 95 Q CA -0.246 55.447 55.803 -0.183 0.000 0.700 95 Q CB -0.503 28.094 28.738 -0.236 0.000 4.029 95 Q HN 0.309 nan 8.270 nan 0.000 0.362 96 T N 1.022 115.486 114.554 -0.149 0.000 2.932 96 T HA 0.323 4.674 4.350 0.000 0.000 0.312 96 T C 0.480 175.187 174.700 0.013 0.000 1.071 96 T CA 0.196 62.224 62.100 -0.119 0.000 1.128 96 T CB 0.402 69.046 68.868 -0.373 0.000 0.984 96 T HN 0.552 nan 8.240 nan 0.000 0.549 97 G N 0.474 109.306 108.800 0.054 0.000 2.531 97 G HA2 0.535 4.495 3.960 0.000 0.000 0.253 97 G HA3 0.535 4.495 3.960 0.000 0.000 0.253 97 G C 0.974 175.986 174.900 0.186 0.000 1.439 97 G CA -0.148 45.006 45.100 0.090 0.000 1.056 97 G HN 1.105 nan 8.290 nan 0.000 0.555 98 G N -0.453 108.426 108.800 0.132 0.000 2.685 98 G HA2 -0.092 3.868 3.960 0.000 0.000 0.329 98 G HA3 -0.092 3.868 3.960 0.000 0.000 0.329 98 G C 1.560 176.562 174.900 0.170 0.000 1.271 98 G CA 1.251 46.423 45.100 0.121 0.000 1.003 98 G HN 1.816 nan 8.290 nan 0.000 0.549 99 G N -1.168 107.756 108.800 0.207 0.000 2.625 99 G HA2 0.176 4.136 3.960 0.000 0.000 0.214 99 G HA3 0.176 4.136 3.960 0.000 0.000 0.214 99 G C 1.284 176.277 174.900 0.154 0.000 1.132 99 G CA 1.450 46.702 45.100 0.253 0.000 0.782 99 G HN 0.631 nan 8.290 nan 0.000 0.538 100 Y N -1.045 119.374 120.300 0.198 0.000 2.511 100 Y HA 0.234 4.784 4.550 0.000 0.000 0.279 100 Y C 1.410 177.342 175.900 0.054 0.000 1.157 100 Y CA -0.580 57.568 58.100 0.080 0.000 1.300 100 Y CB 0.529 39.000 38.460 0.018 0.000 1.052 100 Y HN -0.059 nan 8.280 nan 0.000 0.529 101 L N -0.281 121.047 121.223 0.175 0.000 4.625 101 L HA -0.285 4.055 4.340 0.000 0.000 0.428 101 L C 1.450 178.292 176.870 -0.046 0.000 1.129 101 L CA 1.302 56.187 54.840 0.075 0.000 0.978 101 L CB -2.040 40.074 42.059 0.092 0.000 2.043 101 L HN 0.522 nan 8.230 nan 0.000 0.847 102 G N -2.338 106.434 108.800 -0.047 0.000 2.155 102 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 102 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 102 G C 0.797 175.485 174.900 -0.353 0.000 0.983 102 G CA 0.689 45.694 45.100 -0.158 0.000 0.676 102 G HN 0.537 nan 8.290 nan 0.000 0.528 103 V N -1.527 118.118 119.914 -0.448 0.000 3.473 103 V HA 0.503 4.623 4.120 0.000 0.000 0.253 103 V C 0.617 176.150 176.094 -0.934 0.000 1.340 103 V CA 0.910 62.703 62.300 -0.846 0.000 1.103 103 V CB 0.056 31.195 31.823 -1.140 0.000 0.881 103 V HN 0.217 nan 8.190 nan 0.000 0.451 104 F N -0.171 119.691 119.950 -0.147 0.000 2.631 104 F HA 0.555 5.082 4.527 0.000 0.000 0.328 104 F C 0.951 176.655 175.800 -0.159 0.000 1.067 104 F CA -0.967 56.959 58.000 -0.125 0.000 0.969 104 F CB 1.150 40.100 39.000 -0.084 0.000 1.332 104 F HN -0.268 nan 8.300 nan 0.000 0.490 105 N N -0.564 118.143 118.700 0.011 0.000 2.145 105 N HA 0.105 4.845 4.740 0.000 0.000 0.219 105 N C -0.701 174.591 175.510 -0.365 0.000 1.266 105 N CA 0.315 53.171 53.050 -0.323 0.000 0.902 105 N CB 1.478 39.840 38.487 -0.209 0.000 1.078 105 N HN 0.417 nan 8.380 nan 0.000 0.513 106 S N -1.149 114.513 115.700 -0.063 0.000 2.567 106 S HA 0.602 5.073 4.470 0.000 0.000 0.270 106 S C -0.375 174.187 174.600 -0.064 0.000 1.152 106 S CA -0.203 58.009 58.200 0.019 0.000 0.835 106 S CB 1.303 64.478 63.200 -0.040 0.000 1.115 106 S HN 0.042 nan 8.310 nan 0.000 0.459 107 A N 1.669 124.437 122.820 -0.086 0.000 2.123 107 A HA 0.325 4.645 4.320 0.000 0.000 0.214 107 A C 0.532 178.067 177.584 -0.082 0.000 1.152 107 A CA 0.407 52.324 52.037 -0.200 0.000 0.728 107 A CB -0.349 18.601 19.000 -0.083 0.000 0.814 107 A HN 0.786 nan 8.150 nan 0.000 0.464 108 E N -1.068 119.116 120.200 -0.026 0.000 2.343 108 E HA 0.253 4.603 4.350 0.000 0.000 0.269 108 E C -1.020 175.585 176.600 0.008 0.000 1.047 108 E CA -0.775 55.636 56.400 0.019 0.000 0.874 108 E CB 0.662 30.385 29.700 0.039 0.000 1.033 108 E HN 0.404 nan 8.360 nan 0.000 0.409 109 Y N 2.456 122.720 120.300 -0.061 0.000 2.677 109 Y HA -0.052 4.498 4.550 0.000 0.000 0.335 109 Y C -0.315 175.564 175.900 -0.035 0.000 1.162 109 Y CA 0.533 58.597 58.100 -0.060 0.000 1.483 109 Y CB 0.323 38.756 38.460 -0.045 0.000 1.209 109 Y HN 0.348 nan 8.280 nan 0.000 0.528 110 D N 5.966 126.142 120.400 -0.374 0.000 2.440 110 D HA 0.118 4.758 4.640 0.000 0.000 0.252 110 D C 0.439 176.575 176.300 -0.273 0.000 1.180 110 D CA -0.654 53.237 54.000 -0.181 0.000 0.894 110 D CB 0.897 41.633 40.800 -0.106 0.000 1.111 110 D HN 0.727 nan 8.370 nan 0.000 0.544 111 K N 0.949 121.288 120.400 -0.101 0.000 2.281 111 K HA -0.161 4.159 4.320 0.000 0.000 0.203 111 K C 1.348 177.934 176.600 -0.023 0.000 1.046 111 K CA 1.589 57.866 56.287 -0.016 0.000 0.938 111 K CB -0.408 32.184 32.500 0.152 0.000 0.737 111 K HN 0.342 nan 8.250 nan 0.000 0.458 112 T N -1.861 112.677 114.554 -0.027 0.000 2.995 112 T HA -0.033 4.317 4.350 0.000 0.000 0.269 112 T C 1.802 176.482 174.700 -0.033 0.000 1.091 112 T CA 1.297 63.387 62.100 -0.017 0.000 1.128 112 T CB -0.506 68.353 68.868 -0.015 0.000 0.891 112 T HN 0.200 nan 8.240 nan 0.000 0.492 113 T N 2.006 116.528 114.554 -0.054 0.000 2.833 113 T HA -0.065 4.286 4.350 0.000 0.000 0.269 113 T C 0.848 175.525 174.700 -0.038 0.000 1.054 113 T CA 0.982 63.053 62.100 -0.048 0.000 1.135 113 T CB -0.540 68.331 68.868 0.004 0.000 0.869 113 T HN 0.594 nan 8.240 nan 0.000 0.466 114 Q N 1.152 120.938 119.800 -0.023 0.000 2.416 114 Q HA -0.141 4.199 4.340 0.000 0.000 0.319 114 Q C -0.850 175.158 176.000 0.014 0.000 1.318 114 Q CA 0.294 56.103 55.803 0.010 0.000 0.915 114 Q CB -1.935 26.819 28.738 0.027 0.000 1.184 114 Q HN 0.425 nan 8.270 nan 0.000 0.444 115 T N -0.418 114.155 114.554 0.032 0.000 2.886 115 T HA 0.595 4.945 4.350 0.000 0.000 0.292 115 T C -0.323 174.463 174.700 0.143 0.000 1.012 115 T CA -0.594 61.523 62.100 0.029 0.000 0.982 115 T CB 2.364 71.131 68.868 -0.169 0.000 1.018 115 T HN 0.051 nan 8.240 nan 0.000 0.451 116 V N 2.105 122.091 119.914 0.119 0.000 2.495 116 V HA 0.889 5.009 4.120 0.000 0.000 0.298 116 V C -0.179 176.024 176.094 0.182 0.000 1.031 116 V CA -0.624 61.778 62.300 0.169 0.000 0.871 116 V CB 1.444 33.339 31.823 0.121 0.000 0.988 116 V HN 1.141 nan 8.190 nan 0.000 0.432 117 A N 4.109 127.084 122.820 0.259 0.000 2.475 117 A HA 0.880 5.200 4.320 0.000 0.000 0.301 117 A C -1.235 176.474 177.584 0.208 0.000 1.059 117 A CA -0.573 51.594 52.037 0.217 0.000 0.710 117 A CB 2.104 21.226 19.000 0.203 0.000 1.288 117 A HN 0.610 nan 8.150 nan 0.000 0.408 118 V N 2.746 122.792 119.914 0.220 0.000 2.347 118 V HA 0.368 4.488 4.120 0.000 0.000 0.280 118 V C 0.100 176.172 176.094 -0.036 0.000 1.021 118 V CA -0.367 61.995 62.300 0.103 0.000 0.847 118 V CB 0.947 32.895 31.823 0.209 0.000 0.990 118 V HN 1.011 nan 8.190 nan 0.000 0.444 119 E N 4.232 124.325 120.200 -0.178 0.000 2.248 119 E HA 0.639 4.989 4.350 0.000 0.000 0.272 119 E C -1.523 174.732 176.600 -0.576 0.000 1.008 119 E CA -0.699 55.599 56.400 -0.171 0.000 0.856 119 E CB 1.562 31.272 29.700 0.016 0.000 1.120 119 E HN 0.435 nan 8.360 nan 0.000 0.397 120 F N 1.349 121.321 119.950 0.038 0.000 2.552 120 F HA 0.213 4.740 4.527 0.000 0.000 0.369 120 F C -0.437 175.511 175.800 0.248 0.000 1.112 120 F CA -0.998 56.980 58.000 -0.035 0.000 1.129 120 F CB 1.311 40.244 39.000 -0.113 0.000 1.360 120 F HN 0.433 nan 8.300 nan 0.000 0.473 121 D N 1.590 122.120 120.400 0.217 0.000 2.274 121 D HA 0.190 4.830 4.640 0.000 0.000 0.239 121 D C 0.892 177.353 176.300 0.269 0.000 1.104 121 D CA -0.166 53.916 54.000 0.136 0.000 0.840 121 D CB 1.580 42.246 40.800 -0.223 0.000 1.100 121 D HN 0.535 nan 8.370 nan 0.000 0.477 122 T N 0.827 115.595 114.554 0.357 0.000 3.069 122 T HA 0.226 4.576 4.350 0.000 0.000 0.252 122 T C 0.306 175.204 174.700 0.330 0.000 1.053 122 T CA -0.430 61.857 62.100 0.312 0.000 0.964 122 T CB -0.187 68.865 68.868 0.306 0.000 1.005 122 T HN 0.254 nan 8.240 nan 0.000 0.532 123 F N 1.913 121.970 119.950 0.178 0.000 2.557 123 F HA 0.536 5.063 4.527 0.000 0.000 0.316 123 F C -1.232 174.680 175.800 0.187 0.000 1.141 123 F CA -2.234 55.862 58.000 0.159 0.000 0.922 123 F CB 1.466 40.536 39.000 0.118 0.000 1.194 123 F HN 0.127 nan 8.300 nan 0.000 0.443 124 Y N 5.829 125.775 120.300 -0.590 0.000 2.537 124 Y HA 0.313 4.863 4.550 0.000 0.000 0.339 124 Y C -0.824 174.738 175.900 -0.564 0.000 1.066 124 Y CA -0.268 57.580 58.100 -0.420 0.000 1.357 124 Y CB 0.131 38.373 38.460 -0.363 0.000 1.175 124 Y HN 0.574 nan 8.280 nan 0.000 0.525 125 N N 5.424 123.602 118.700 -0.870 0.000 2.527 125 N HA 0.396 5.136 4.740 0.000 0.000 0.236 125 N C 0.654 175.318 175.510 -1.410 0.000 0.999 125 N CA 0.237 52.662 53.050 -1.042 0.000 0.935 125 N CB 1.505 39.220 38.487 -1.287 0.000 1.132 125 N HN 0.814 nan 8.380 nan 0.000 0.511 126 A N 2.306 124.330 122.820 -1.327 0.000 1.986 126 A HA -0.225 4.095 4.320 0.000 0.000 0.220 126 A C 2.177 179.441 177.584 -0.533 0.000 1.171 126 A CA 2.059 53.547 52.037 -0.915 0.000 0.640 126 A CB -0.650 18.076 19.000 -0.458 0.000 0.811 126 A HN 0.672 nan 8.150 nan 0.000 0.451 127 A N -1.574 120.905 122.820 -0.568 0.000 2.019 127 A HA 0.014 4.334 4.320 0.000 0.000 0.219 127 A C 1.692 179.234 177.584 -0.070 0.000 1.164 127 A CA 1.704 53.581 52.037 -0.266 0.000 0.644 127 A CB -0.621 18.295 19.000 -0.140 0.000 0.805 127 A HN 1.355 nan 8.150 nan 0.000 0.449 128 W N -2.397 118.837 121.300 -0.110 0.000 1.952 128 W HA 0.407 5.067 4.660 0.000 0.000 0.236 128 W C -0.933 175.553 176.519 -0.056 0.000 0.880 128 W CA -0.526 56.777 57.345 -0.070 0.000 1.095 128 W CB -0.013 29.403 29.460 -0.074 0.000 0.933 128 W HN -0.137 nan 8.180 nan 0.000 0.553 129 D N 2.835 123.144 120.400 -0.152 0.000 2.358 129 D HA 0.220 4.860 4.640 0.000 0.000 0.244 129 D C -2.176 174.159 176.300 0.059 0.000 1.163 129 D CA -1.386 52.630 54.000 0.028 0.000 0.945 129 D CB 0.537 41.367 40.800 0.051 0.000 1.152 129 D HN -0.267 nan 8.370 nan 0.000 0.451 130 P HA -0.037 nan 4.420 nan 0.000 0.262 130 P C 0.790 178.108 177.300 0.030 0.000 1.182 130 P CA 0.189 63.257 63.100 -0.053 0.000 0.761 130 P CB 0.447 32.045 31.700 -0.170 0.000 0.795 131 S N 2.531 118.240 115.700 0.015 0.000 2.440 131 S HA -0.218 4.252 4.470 0.000 0.000 0.238 131 S C 1.292 175.786 174.600 -0.177 0.000 1.010 131 S CA 1.316 59.494 58.200 -0.036 0.000 0.972 131 S CB -1.176 62.020 63.200 -0.007 0.000 0.774 131 S HN 0.642 nan 8.310 nan 0.000 0.501 132 N N 1.376 119.987 118.700 -0.148 0.000 2.573 132 N HA -0.112 4.628 4.740 0.000 0.000 0.187 132 N C 0.526 175.887 175.510 -0.249 0.000 1.107 132 N CA 0.549 53.505 53.050 -0.156 0.000 0.918 132 N CB -0.408 38.032 38.487 -0.078 0.000 0.966 132 N HN 0.378 nan 8.380 nan 0.000 0.448 133 R N -0.547 119.715 120.500 -0.396 0.000 3.989 133 R HA -0.106 4.234 4.340 0.000 0.000 0.377 133 R C -1.096 175.117 176.300 -0.145 0.000 1.158 133 R CA 1.012 56.785 56.100 -0.546 0.000 1.035 133 R CB -1.765 28.144 30.300 -0.652 0.000 1.557 133 R HN 0.393 nan 8.270 nan 0.000 0.551 134 D N 1.103 121.482 120.400 -0.035 0.000 2.372 134 D HA 0.129 4.769 4.640 0.000 0.000 0.243 134 D C 0.707 177.162 176.300 0.258 0.000 1.121 134 D CA -0.039 54.002 54.000 0.069 0.000 0.898 134 D CB 0.574 41.424 40.800 0.083 0.000 1.202 134 D HN 0.039 nan 8.370 nan 0.000 0.428 135 R N 1.685 122.288 120.500 0.172 0.000 2.734 135 R HA 0.220 4.560 4.340 0.000 0.000 0.266 135 R C 0.211 176.788 176.300 0.462 0.000 1.044 135 R CA 0.003 56.248 56.100 0.242 0.000 1.128 135 R CB 0.422 30.687 30.300 -0.058 0.000 1.010 135 R HN 0.633 nan 8.270 nan 0.000 0.461 136 H N -0.427 118.960 119.070 0.529 0.000 3.042 136 H HA 0.354 4.911 4.556 0.000 0.000 0.346 136 H C -0.887 174.667 175.328 0.376 0.000 1.294 136 H CA -0.925 55.399 56.048 0.461 0.000 1.141 136 H CB 0.771 30.682 29.762 0.248 0.000 1.872 136 H HN 0.362 nan 8.280 nan 0.000 0.541 137 I N 0.888 121.589 120.570 0.220 0.000 2.428 137 I HA 0.577 4.747 4.170 0.000 0.000 0.296 137 I C 0.646 176.761 176.117 -0.004 0.000 0.985 137 I CA -0.311 60.886 61.300 -0.172 0.000 1.260 137 I CB 1.840 39.704 38.000 -0.228 0.000 1.389 137 I HN 0.795 nan 8.210 nan 0.000 0.484 138 G N 5.585 114.335 108.800 -0.083 0.000 2.659 138 G HA2 0.698 4.658 3.960 0.000 0.000 0.296 138 G HA3 0.698 4.658 3.960 0.000 0.000 0.296 138 G C -1.271 173.621 174.900 -0.013 0.000 1.369 138 G CA -0.538 44.585 45.100 0.038 0.000 0.937 138 G HN 0.435 nan 8.290 nan 0.000 0.485 139 I N 1.639 122.227 120.570 0.029 0.000 2.312 139 I HA 0.267 4.437 4.170 0.000 0.000 0.290 139 I C -0.974 175.172 176.117 0.047 0.000 1.008 139 I CA -0.644 60.688 61.300 0.052 0.000 1.226 139 I CB 1.664 39.705 38.000 0.068 0.000 1.371 139 I HN 0.194 nan 8.210 nan 0.000 0.468 140 D N 6.522 126.962 120.400 0.067 0.000 2.308 140 D HA 0.407 5.047 4.640 0.000 0.000 0.242 140 D C -0.620 175.698 176.300 0.030 0.000 1.059 140 D CA -0.190 53.800 54.000 -0.017 0.000 0.830 140 D CB 2.611 43.395 40.800 -0.025 0.000 1.161 140 D HN 0.034 nan 8.370 nan 0.000 0.494 141 V N 3.086 122.963 119.914 -0.062 0.000 2.340 141 V HA 0.241 4.362 4.120 0.000 0.000 0.277 141 V C 0.378 176.370 176.094 -0.169 0.000 1.017 141 V CA -0.830 61.474 62.300 0.007 0.000 0.820 141 V CB 0.285 32.169 31.823 0.101 0.000 1.028 141 V HN 0.705 nan 8.190 nan 0.000 0.436 142 N N 1.820 120.434 118.700 -0.143 0.000 2.741 142 N HA -0.188 4.552 4.740 0.000 0.000 0.251 142 N C 0.029 175.199 175.510 -0.567 0.000 1.112 142 N CA 1.054 53.903 53.050 -0.335 0.000 0.750 142 N CB -0.403 37.609 38.487 -0.792 0.000 1.119 142 N HN 0.750 nan 8.380 nan 0.000 0.561 143 S N -1.153 113.975 115.700 -0.953 0.000 2.586 143 S HA 0.403 4.873 4.470 0.000 0.000 0.277 143 S C -0.046 173.785 174.600 -1.283 0.000 1.131 143 S CA -0.798 56.878 58.200 -0.873 0.000 0.848 143 S CB 1.189 64.158 63.200 -0.386 0.000 1.091 143 S HN 0.136 nan 8.310 nan 0.000 0.453 144 I N 2.813 122.823 120.570 -0.933 0.000 3.111 144 I HA 0.307 4.477 4.170 0.000 0.000 0.272 144 I C 0.903 176.657 176.117 -0.605 0.000 1.268 144 I CA 0.805 61.636 61.300 -0.783 0.000 1.467 144 I CB -0.267 37.225 38.000 -0.846 0.000 1.087 144 I HN 0.611 nan 8.210 nan 0.000 0.467 145 K N 1.067 121.185 120.400 -0.471 0.000 2.250 145 K HA 0.236 4.556 4.320 0.000 0.000 0.285 145 K C -0.040 176.494 176.600 -0.110 0.000 1.097 145 K CA -0.127 56.060 56.287 -0.167 0.000 0.913 145 K CB 0.315 32.778 32.500 -0.063 0.000 1.179 145 K HN 0.115 nan 8.250 nan 0.000 0.462 146 S N 2.385 118.065 115.700 -0.032 0.000 2.563 146 S HA -0.057 4.413 4.470 0.000 0.000 0.284 146 S C 1.266 175.870 174.600 0.008 0.000 1.331 146 S CA -0.782 57.414 58.200 -0.007 0.000 1.047 146 S CB 1.448 64.687 63.200 0.066 0.000 0.859 146 S HN 0.514 nan 8.310 nan 0.000 0.514 147 V N 1.803 121.725 119.914 0.012 0.000 2.871 147 V HA 0.040 4.160 4.120 0.000 0.000 0.256 147 V C 0.611 176.723 176.094 0.030 0.000 1.082 147 V CA 1.276 63.591 62.300 0.025 0.000 1.105 147 V CB -0.528 31.317 31.823 0.037 0.000 0.713 147 V HN 0.831 nan 8.190 nan 0.000 0.473 148 N N -0.766 117.956 118.700 0.037 0.000 2.504 148 N HA 0.347 5.087 4.740 0.000 0.000 0.268 148 N C -0.895 174.647 175.510 0.054 0.000 1.184 148 N CA 0.178 53.252 53.050 0.040 0.000 0.875 148 N CB 2.198 40.706 38.487 0.036 0.000 1.630 148 N HN 0.185 nan 8.380 nan 0.000 0.486 149 T N -1.150 113.440 114.554 0.061 0.000 2.883 149 T HA 0.746 5.096 4.350 0.000 0.000 0.301 149 T C -1.083 173.677 174.700 0.101 0.000 1.158 149 T CA -0.696 61.464 62.100 0.099 0.000 1.007 149 T CB 2.335 71.257 68.868 0.089 0.000 1.186 149 T HN 0.458 nan 8.240 nan 0.000 0.499 150 K N 0.901 121.390 120.400 0.148 0.000 2.507 150 K HA 0.619 4.940 4.320 0.000 0.000 0.251 150 K C -0.558 176.193 176.600 0.252 0.000 0.943 150 K CA -0.382 55.998 56.287 0.155 0.000 0.794 150 K CB 2.066 34.641 32.500 0.124 0.000 1.188 150 K HN 0.724 nan 8.250 nan 0.000 0.428 151 S N 2.924 118.757 115.700 0.222 0.000 2.558 151 S HA 0.216 4.686 4.470 0.000 0.000 0.288 151 S C -1.027 173.795 174.600 0.370 0.000 1.318 151 S CA -0.062 58.299 58.200 0.269 0.000 1.056 151 S CB 0.001 63.299 63.200 0.163 0.000 0.853 151 S HN 0.583 nan 8.310 nan 0.000 0.505 152 W N 3.183 124.583 121.300 0.167 0.000 2.957 152 W HA 0.498 5.158 4.660 0.000 0.000 0.336 152 W C -1.661 174.960 176.519 0.169 0.000 1.087 152 W CA -0.965 56.490 57.345 0.183 0.000 1.235 152 W CB 0.764 30.361 29.460 0.228 0.000 1.399 152 W HN 0.428 nan 8.180 nan 0.000 0.480 153 K N 6.361 126.679 120.400 -0.137 0.000 2.263 153 K HA 0.308 4.628 4.320 0.000 0.000 0.282 153 K C -0.288 175.933 176.600 -0.632 0.000 1.089 153 K CA -0.835 55.254 56.287 -0.331 0.000 0.907 153 K CB 1.011 33.430 32.500 -0.135 0.000 1.148 153 K HN 0.552 nan 8.250 nan 0.000 0.470 154 L N 2.919 123.590 121.223 -0.920 0.000 2.525 154 L HA -0.083 4.258 4.340 0.000 0.000 0.278 154 L C -0.496 176.123 176.870 -0.417 0.000 1.218 154 L CA 1.066 55.475 54.840 -0.720 0.000 0.878 154 L CB 0.282 41.967 42.059 -0.624 0.000 1.127 154 L HN 0.561 nan 8.230 nan 0.000 0.492 155 Q N 5.199 124.763 119.800 -0.392 0.000 2.456 155 Q HA 0.230 4.570 4.340 0.000 0.000 0.252 155 Q C -0.577 175.256 176.000 -0.278 0.000 1.042 155 Q CA -0.321 55.167 55.803 -0.524 0.000 0.766 155 Q CB 0.714 28.825 28.738 -1.046 0.000 1.196 155 Q HN 0.720 nan 8.270 nan 0.000 0.504 156 N N 1.076 119.658 118.700 -0.197 0.000 2.411 156 N HA -0.064 4.676 4.740 0.000 0.000 0.261 156 N C 0.866 176.327 175.510 -0.081 0.000 1.248 156 N CA 1.155 54.140 53.050 -0.109 0.000 0.885 156 N CB 0.348 38.773 38.487 -0.102 0.000 1.062 156 N HN 0.924 nan 8.380 nan 0.000 0.471 157 G N 1.967 110.743 108.800 -0.041 0.000 2.175 157 G HA2 -0.246 3.714 3.960 0.000 0.000 0.265 157 G HA3 -0.246 3.714 3.960 0.000 0.000 0.265 157 G C -0.157 174.722 174.900 -0.034 0.000 0.979 157 G CA 0.258 45.341 45.100 -0.029 0.000 0.663 157 G HN 0.647 nan 8.290 nan 0.000 0.533 158 E N 0.614 120.787 120.200 -0.044 0.000 2.242 158 E HA 0.390 4.740 4.350 0.000 0.000 0.275 158 E C 0.263 176.899 176.600 0.060 0.000 1.002 158 E CA -0.523 55.870 56.400 -0.012 0.000 0.841 158 E CB 0.960 30.593 29.700 -0.110 0.000 1.109 158 E HN 0.569 nan 8.360 nan 0.000 0.394 159 E N 0.674 120.905 120.200 0.051 0.000 2.259 159 E HA 0.380 4.730 4.350 0.000 0.000 0.281 159 E C -0.746 175.823 176.600 -0.052 0.000 1.037 159 E CA -0.346 56.038 56.400 -0.027 0.000 0.854 159 E CB 1.093 30.784 29.700 -0.015 0.000 1.051 159 E HN 0.386 nan 8.360 nan 0.000 0.409 160 A N 4.162 126.779 122.820 -0.339 0.000 2.288 160 A HA 0.361 4.681 4.320 0.000 0.000 0.320 160 A C -0.614 176.757 177.584 -0.354 0.000 1.217 160 A CA -0.905 50.782 52.037 -0.584 0.000 0.840 160 A CB 0.547 18.887 19.000 -1.101 0.000 1.179 160 A HN 0.515 nan 8.150 nan 0.000 0.504 161 N N 1.243 119.779 118.700 -0.274 0.000 2.422 161 N HA 0.488 5.228 4.740 0.000 0.000 0.266 161 N C -0.785 174.561 175.510 -0.274 0.000 1.007 161 N CA -0.081 52.844 53.050 -0.209 0.000 0.941 161 N CB 1.575 39.977 38.487 -0.142 0.000 1.115 161 N HN 0.324 nan 8.380 nan 0.000 0.492 162 V N 2.151 121.814 119.914 -0.418 0.000 2.555 162 V HA 0.533 4.653 4.120 0.000 0.000 0.302 162 V C -0.064 175.713 176.094 -0.527 0.000 1.038 162 V CA -0.832 61.146 62.300 -0.535 0.000 0.887 162 V CB 1.996 33.276 31.823 -0.905 0.000 0.991 162 V HN 0.249 nan 8.190 nan 0.000 0.434 163 V N 5.670 125.397 119.914 -0.311 0.000 2.487 163 V HA 0.563 4.683 4.120 0.000 0.000 0.298 163 V C -0.424 175.584 176.094 -0.143 0.000 1.028 163 V CA -0.389 61.778 62.300 -0.222 0.000 0.860 163 V CB 1.801 33.541 31.823 -0.139 0.000 0.991 163 V HN 0.699 nan 8.190 nan 0.000 0.427 164 I N 3.779 124.282 120.570 -0.111 0.000 2.433 164 I HA 0.848 5.018 4.170 0.000 0.000 0.292 164 I C 0.075 176.190 176.117 -0.004 0.000 1.001 164 I CA -0.532 60.762 61.300 -0.011 0.000 1.119 164 I CB 1.988 40.018 38.000 0.049 0.000 1.289 164 I HN 0.717 nan 8.210 nan 0.000 0.438 165 A N 5.938 128.726 122.820 -0.053 0.000 2.449 165 A HA 0.788 5.108 4.320 0.000 0.000 0.302 165 A C -1.667 175.757 177.584 -0.267 0.000 1.048 165 A CA -0.422 51.512 52.037 -0.171 0.000 0.708 165 A CB 1.546 20.470 19.000 -0.127 0.000 1.274 165 A HN 0.606 nan 8.150 nan 0.000 0.410 166 F N 1.815 121.324 119.950 -0.734 0.000 2.493 166 F HA 0.546 5.073 4.527 0.000 0.000 0.329 166 F C -0.200 175.374 175.800 -0.377 0.000 1.126 166 F CA -0.456 57.157 58.000 -0.645 0.000 0.937 166 F CB 1.616 39.965 39.000 -1.085 0.000 1.146 166 F HN 0.633 nan 8.300 nan 0.000 0.442 167 N N 4.703 122.808 118.700 -0.993 0.000 2.546 167 N HA 0.432 5.172 4.740 0.000 0.000 0.238 167 N C 0.577 175.585 175.510 -0.837 0.000 0.984 167 N CA 0.062 52.717 53.050 -0.659 0.000 0.935 167 N CB 1.523 39.768 38.487 -0.402 0.000 1.122 167 N HN 0.828 nan 8.380 nan 0.000 0.510 168 A N 3.268 125.799 122.820 -0.480 0.000 2.076 168 A HA -0.121 4.199 4.320 0.000 0.000 0.220 168 A C 2.115 179.611 177.584 -0.147 0.000 1.160 168 A CA 1.715 53.638 52.037 -0.190 0.000 0.653 168 A CB -0.528 18.527 19.000 0.092 0.000 0.801 168 A HN 0.761 nan 8.150 nan 0.000 0.455 169 A N -0.541 122.180 122.820 -0.165 0.000 1.930 169 A HA -0.036 4.284 4.320 0.000 0.000 0.217 169 A C 2.244 179.757 177.584 -0.119 0.000 1.175 169 A CA 2.283 54.255 52.037 -0.109 0.000 0.627 169 A CB -0.743 18.196 19.000 -0.102 0.000 0.815 169 A HN 0.806 nan 8.150 nan 0.000 0.443 170 T N -5.458 108.984 114.554 -0.187 0.000 3.003 170 T HA 0.216 4.566 4.350 0.000 0.000 0.261 170 T C 0.438 175.033 174.700 -0.175 0.000 1.003 170 T CA 0.548 62.553 62.100 -0.158 0.000 0.917 170 T CB -0.454 68.320 68.868 -0.156 0.000 1.084 170 T HN 0.552 nan 8.240 nan 0.000 0.522 171 N N 0.020 118.548 118.700 -0.287 0.000 2.776 171 N HA -0.121 4.619 4.740 0.000 0.000 0.250 171 N C -0.794 174.592 175.510 -0.206 0.000 1.112 171 N CA 0.230 53.159 53.050 -0.201 0.000 0.733 171 N CB -1.451 37.075 38.487 0.066 0.000 1.097 171 N HN 0.344 nan 8.380 nan 0.000 0.558 172 V N 1.477 121.153 119.914 -0.397 0.000 2.432 172 V HA 0.316 4.436 4.120 0.000 0.000 0.275 172 V C 0.287 176.266 176.094 -0.192 0.000 1.043 172 V CA -0.465 61.710 62.300 -0.209 0.000 0.925 172 V CB 1.598 33.321 31.823 -0.167 0.000 0.985 172 V HN 0.131 nan 8.190 nan 0.000 0.466 173 L N 6.701 127.955 121.223 0.052 0.000 2.282 173 L HA 0.671 5.011 4.340 0.000 0.000 0.288 173 L C 0.107 177.006 176.870 0.047 0.000 1.033 173 L CA 0.194 55.117 54.840 0.138 0.000 0.807 173 L CB 1.430 43.665 42.059 0.293 0.000 1.209 173 L HN 0.887 nan 8.230 nan 0.000 0.423 174 T N 2.484 117.042 114.554 0.007 0.000 2.856 174 T HA 0.758 5.108 4.350 0.000 0.000 0.283 174 T C -0.468 174.240 174.700 0.013 0.000 1.008 174 T CA -0.692 61.406 62.100 -0.003 0.000 0.997 174 T CB 1.964 70.808 68.868 -0.039 0.000 0.992 174 T HN 0.314 nan 8.240 nan 0.000 0.454 175 V N 2.812 122.736 119.914 0.017 0.000 2.604 175 V HA 0.791 4.911 4.120 0.000 0.000 0.305 175 V C -0.057 176.041 176.094 0.007 0.000 1.043 175 V CA -0.861 61.454 62.300 0.026 0.000 0.888 175 V CB 1.845 33.691 31.823 0.038 0.000 0.995 175 V HN 1.237 nan 8.190 nan 0.000 0.429 176 S N 4.939 120.631 115.700 -0.012 0.000 2.538 176 S HA 0.857 5.327 4.470 0.000 0.000 0.288 176 S C -1.133 173.442 174.600 -0.042 0.000 1.108 176 S CA -0.691 57.495 58.200 -0.024 0.000 0.971 176 S CB 1.921 65.097 63.200 -0.039 0.000 1.041 176 S HN 0.795 nan 8.310 nan 0.000 0.483 177 L N 2.402 123.605 121.223 -0.033 0.000 2.385 177 L HA 0.787 5.127 4.340 0.000 0.000 0.273 177 L C -1.301 175.498 176.870 -0.119 0.000 0.990 177 L CA -0.029 54.753 54.840 -0.096 0.000 0.821 177 L CB 2.113 44.121 42.059 -0.084 0.000 1.279 177 L HN 0.909 nan 8.230 nan 0.000 0.412 178 T N 2.923 117.359 114.554 -0.197 0.000 2.886 178 T HA 0.515 4.865 4.350 0.000 0.000 0.292 178 T C -1.419 173.157 174.700 -0.207 0.000 1.012 178 T CA -0.308 61.714 62.100 -0.130 0.000 0.982 178 T CB 1.133 69.963 68.868 -0.063 0.000 1.018 178 T HN 0.291 nan 8.240 nan 0.000 0.451 179 Y N 2.676 122.987 120.300 0.018 0.000 2.409 179 Y HA 0.350 4.900 4.550 0.000 0.000 0.339 179 Y C -1.415 174.484 175.900 -0.003 0.000 1.033 179 Y CA -2.267 55.834 58.100 0.002 0.000 1.094 179 Y CB 1.236 39.710 38.460 0.023 0.000 1.210 179 Y HN 0.431 nan 8.280 nan 0.000 0.456 180 P HA -0.148 nan 4.420 nan 0.000 0.217 180 P C -0.114 177.231 177.300 0.076 0.000 1.148 180 P CA 1.599 64.750 63.100 0.085 0.000 0.828 180 P CB 0.531 32.267 31.700 0.060 0.000 0.783 181 N N 0.000 118.756 118.700 0.093 0.000 1.763 181 N HA 0.000 4.740 4.740 0.000 0.000 0.220 181 N CA 0.000 53.086 53.050 0.060 0.000 0.885 181 N CB 0.000 38.499 38.487 0.020 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667