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 2fn4_1_A DATA FIRST_RESID 24 DATA SEQUENCE PPPSETHKLV VVGGGGVGKS ALTIQFIQSY FVSDYDPTIE DSYTKICSVD DATA SEQUENCE GIPARLDILD TAGQEEFGAM REQYMRAGHG FLLVFAINDR QSFNEVGKLF DATA SEQUENCE TQILRVKDRD DFPVVLVGNK ADLESQRQVP RSEASAFGAS HHVAYFEASA DATA SEQUENCE KLRLNVDEAF EQLVRAVRKY QEQ 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 24 P HA 0.000 nan 4.420 nan 0.000 0.216 24 P C 0.000 177.292 177.300 -0.014 0.000 1.155 24 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 24 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 25 P HA 0.108 nan 4.420 nan 0.000 0.270 25 P C -1.883 175.397 177.300 -0.032 0.000 1.216 25 P CA -0.293 62.794 63.100 -0.022 0.000 0.788 25 P CB 0.304 31.988 31.700 -0.027 0.000 0.883 26 P HA 0.006 nan 4.420 nan 0.000 0.275 26 P C 0.614 177.876 177.300 -0.063 0.000 1.290 26 P CA 0.333 63.411 63.100 -0.035 0.000 0.746 26 P CB -0.398 31.289 31.700 -0.021 0.000 1.708 27 S N -0.980 114.684 115.700 -0.060 0.000 2.720 27 S HA 0.045 4.514 4.470 -0.001 0.000 0.222 27 S C 0.793 175.297 174.600 -0.160 0.000 0.958 27 S CA 0.154 58.301 58.200 -0.089 0.000 0.943 27 S CB -0.915 62.259 63.200 -0.044 0.000 0.779 27 S HN 0.160 nan 8.310 nan 0.000 0.526 28 E N 2.122 122.220 120.200 -0.170 0.000 2.336 28 E HA 0.175 4.524 4.350 -0.001 0.000 0.214 28 E C -0.653 175.674 176.600 -0.455 0.000 1.144 28 E CA 0.050 56.291 56.400 -0.264 0.000 1.294 28 E CB 0.191 29.877 29.700 -0.023 0.000 1.263 28 E HN 0.325 nan 8.360 nan 0.000 0.439 29 T N 1.576 115.819 114.554 -0.519 0.000 2.809 29 T HA 0.293 4.642 4.350 -0.001 0.000 0.296 29 T C -0.445 174.069 174.700 -0.309 0.000 1.015 29 T CA -0.548 61.363 62.100 -0.315 0.000 0.954 29 T CB 0.693 69.498 68.868 -0.105 0.000 0.950 29 T HN 0.101 nan 8.240 nan 0.000 0.450 30 H N 1.332 120.491 119.070 0.149 0.000 2.589 30 H HA 0.321 4.876 4.556 -0.002 0.000 0.335 30 H C -0.309 175.115 175.328 0.160 0.000 1.019 30 H CA -0.675 55.515 56.048 0.237 0.000 1.213 30 H CB 1.185 31.028 29.762 0.135 0.000 1.472 30 H HN 0.199 nan 8.280 nan 0.000 0.508 31 K N 4.312 124.840 120.400 0.212 0.000 2.273 31 K HA 0.364 4.683 4.320 -0.001 0.000 0.287 31 K C 0.356 176.901 176.600 -0.092 0.000 1.089 31 K CA -0.450 55.780 56.287 -0.094 0.000 0.909 31 K CB -0.122 32.126 32.500 -0.419 0.000 1.123 31 K HN 0.399 nan 8.250 nan 0.000 0.473 32 L N 1.839 123.043 121.223 -0.032 0.000 2.325 32 L HA 0.673 5.013 4.340 -0.001 0.000 0.278 32 L C -0.292 176.525 176.870 -0.089 0.000 1.023 32 L CA -1.308 53.490 54.840 -0.070 0.000 0.811 32 L CB 1.904 43.995 42.059 0.053 0.000 1.249 32 L HN 0.264 nan 8.230 nan 0.000 0.431 33 V N 2.979 122.792 119.914 -0.168 0.000 2.531 33 V HA 0.370 4.489 4.120 -0.001 0.000 0.301 33 V C -0.147 175.969 176.094 0.037 0.000 1.034 33 V CA -0.684 61.574 62.300 -0.069 0.000 0.865 33 V CB 2.280 34.096 31.823 -0.012 0.000 0.995 33 V HN 0.423 nan 8.190 nan 0.000 0.424 34 V N 5.906 125.837 119.914 0.028 0.000 2.370 34 V HA 0.614 4.733 4.120 -0.001 0.000 0.279 34 V C -0.008 176.108 176.094 0.038 0.000 1.029 34 V CA -0.378 61.945 62.300 0.037 0.000 0.870 34 V CB 1.455 33.310 31.823 0.054 0.000 0.984 34 V HN 0.758 nan 8.190 nan 0.000 0.451 35 V N 1.999 121.955 119.914 0.071 0.000 3.040 35 V HA 1.160 5.279 4.120 -0.001 0.000 0.312 35 V C 0.052 176.191 176.094 0.075 0.000 1.115 35 V CA -0.087 62.263 62.300 0.084 0.000 0.998 35 V CB 1.554 33.449 31.823 0.120 0.000 1.042 35 V HN 1.378 nan 8.190 nan 0.000 0.433 36 G N 0.308 109.157 108.800 0.082 0.000 2.361 36 G HA2 0.551 4.510 3.960 -0.001 0.000 0.305 36 G HA3 0.551 4.510 3.960 -0.001 0.000 0.305 36 G C -0.181 174.773 174.900 0.090 0.000 1.367 36 G CA -0.149 45.005 45.100 0.090 0.000 0.951 36 G HN 1.644 nan 8.290 nan 0.000 0.615 37 G N -0.798 108.059 108.800 0.095 0.000 2.636 37 G HA2 0.611 4.571 3.960 -0.001 0.000 0.246 37 G HA3 0.611 4.571 3.960 -0.001 0.000 0.246 37 G C 0.935 175.892 174.900 0.095 0.000 1.216 37 G CA 0.632 45.785 45.100 0.088 0.000 0.854 37 G HN 1.608 nan 8.290 nan 0.000 0.572 38 G N -1.713 107.142 108.800 0.092 0.000 2.491 38 G HA2 0.521 4.480 3.960 -0.001 0.000 0.242 38 G HA3 0.521 4.480 3.960 -0.001 0.000 0.242 38 G C 1.206 176.162 174.900 0.092 0.000 1.266 38 G CA 0.633 45.792 45.100 0.098 0.000 0.844 38 G HN 1.979 nan 8.290 nan 0.000 0.571 39 G N -0.443 108.412 108.800 0.092 0.000 2.162 39 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.260 39 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.260 39 G C 1.207 176.159 174.900 0.087 0.000 0.976 39 G CA 1.002 46.154 45.100 0.086 0.000 0.655 39 G HN 1.925 nan 8.290 nan 0.000 0.533 40 V N -2.789 117.178 119.914 0.089 0.000 2.951 40 V HA 0.558 4.677 4.120 -0.001 0.000 0.255 40 V C 1.924 178.055 176.094 0.062 0.000 1.088 40 V CA 1.750 64.099 62.300 0.080 0.000 1.109 40 V CB 0.008 31.888 31.823 0.096 0.000 0.724 40 V HN 2.224 nan 8.190 nan 0.000 0.471 41 G N 0.173 109.017 108.800 0.074 0.000 2.151 41 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.140 41 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.140 41 G C 0.535 175.469 174.900 0.057 0.000 1.020 41 G CA 0.231 45.377 45.100 0.078 0.000 0.688 41 G HN 0.471 nan 8.290 nan 0.000 0.500 42 K N 0.673 121.106 120.400 0.054 0.000 2.009 42 K HA -0.081 4.238 4.320 -0.001 0.000 0.210 42 K C 2.594 179.205 176.600 0.019 0.000 1.049 42 K CA 1.860 58.172 56.287 0.042 0.000 0.929 42 K CB -0.284 32.249 32.500 0.054 0.000 0.714 42 K HN 0.300 nan 8.250 nan 0.000 0.440 43 S N 0.963 116.670 115.700 0.012 0.000 2.368 43 S HA -0.133 4.336 4.470 -0.001 0.000 0.225 43 S C 2.217 176.726 174.600 -0.152 0.000 1.030 43 S CA 1.190 59.324 58.200 -0.111 0.000 0.999 43 S CB -0.296 62.860 63.200 -0.074 0.000 0.844 43 S HN 0.451 nan 8.310 nan 0.000 0.459 44 A N 1.359 124.162 122.820 -0.028 0.000 1.933 44 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 44 A C 2.130 179.748 177.584 0.057 0.000 1.175 44 A CA 1.121 53.183 52.037 0.042 0.000 0.628 44 A CB -0.685 18.457 19.000 0.236 0.000 0.814 44 A HN 0.442 nan 8.150 nan 0.000 0.444 45 L N -1.012 120.243 121.223 0.054 0.000 2.056 45 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 45 L C 2.813 179.748 176.870 0.108 0.000 1.078 45 L CA 1.759 56.651 54.840 0.087 0.000 0.749 45 L CB -0.730 41.370 42.059 0.067 0.000 0.901 45 L HN 0.346 nan 8.230 nan 0.000 0.433 46 T N 0.043 114.608 114.554 0.017 0.000 2.737 46 T HA -0.103 4.246 4.350 -0.001 0.000 0.265 46 T C 1.894 176.394 174.700 -0.332 0.000 1.038 46 T CA 1.229 63.265 62.100 -0.106 0.000 1.144 46 T CB -0.173 68.574 68.868 -0.200 0.000 0.866 46 T HN 0.161 nan 8.240 nan 0.000 0.434 47 I N 1.038 121.365 120.570 -0.404 0.000 2.286 47 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 47 I C 2.888 178.786 176.117 -0.365 0.000 1.115 47 I CA 1.006 62.012 61.300 -0.490 0.000 1.392 47 I CB -0.354 37.338 38.000 -0.512 0.000 1.065 47 I HN 0.156 nan 8.210 nan 0.000 0.418 48 Q N -0.029 119.665 119.800 -0.177 0.000 2.084 48 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 48 Q C 2.214 178.171 176.000 -0.071 0.000 0.978 48 Q CA 1.783 57.535 55.803 -0.085 0.000 0.844 48 Q CB -0.399 28.360 28.738 0.035 0.000 0.898 48 Q HN 0.465 nan 8.270 nan 0.000 0.426 49 F N 0.795 120.592 119.950 -0.255 0.000 2.146 49 F HA -0.167 4.359 4.527 -0.002 0.000 0.298 49 F C 1.928 177.520 175.800 -0.348 0.000 1.096 49 F CA 0.819 58.613 58.000 -0.343 0.000 1.275 49 F CB -0.069 38.509 39.000 -0.703 0.000 1.008 49 F HN -0.035 nan 8.300 nan 0.000 0.480 50 I N -0.257 120.060 120.570 -0.421 0.000 2.296 50 I HA -0.139 4.031 4.170 -0.001 0.000 0.242 50 I C 1.936 177.844 176.117 -0.348 0.000 1.087 50 I CA 1.189 62.219 61.300 -0.450 0.000 1.393 50 I CB -1.347 36.399 38.000 -0.422 0.000 1.093 50 I HN 0.213 nan 8.210 nan 0.000 0.421 51 Q N -0.161 119.426 119.800 -0.356 0.000 2.378 51 Q HA 0.170 4.509 4.340 -0.001 0.000 0.216 51 Q C 0.555 176.426 176.000 -0.216 0.000 0.892 51 Q CA 0.178 55.789 55.803 -0.320 0.000 0.931 51 Q CB 0.656 29.035 28.738 -0.598 0.000 1.086 51 Q HN 0.364 nan 8.270 nan 0.000 0.528 52 S N 0.498 116.075 115.700 -0.206 0.000 3.635 52 S HA -0.185 4.284 4.470 -0.001 0.000 0.328 52 S C -0.547 174.102 174.600 0.082 0.000 1.135 52 S CA 1.169 59.335 58.200 -0.057 0.000 0.942 52 S CB -1.993 61.191 63.200 -0.027 0.000 0.930 52 S HN 0.566 nan 8.310 nan 0.000 0.512 53 Y N -2.761 117.544 120.300 0.009 0.000 2.615 53 Y HA 0.803 5.352 4.550 -0.000 0.000 0.341 53 Y C -0.803 175.169 175.900 0.121 0.000 1.089 53 Y CA -1.943 56.191 58.100 0.057 0.000 1.049 53 Y CB 0.589 39.069 38.460 0.033 0.000 1.296 53 Y HN 0.008 nan 8.280 nan 0.000 0.470 54 F N 2.650 122.729 119.950 0.215 0.000 2.411 54 F HA 0.628 5.153 4.527 -0.003 0.000 0.355 54 F C -1.057 174.855 175.800 0.186 0.000 1.117 54 F CA -1.398 56.669 58.000 0.113 0.000 1.139 54 F CB 0.930 39.977 39.000 0.078 0.000 1.120 54 F HN 0.391 nan 8.300 nan 0.000 0.493 55 V N 6.771 126.492 119.914 -0.322 0.000 2.347 55 V HA 0.168 4.287 4.120 -0.001 0.000 0.280 55 V C 0.637 176.267 176.094 -0.772 0.000 1.021 55 V CA 0.199 62.291 62.300 -0.347 0.000 0.847 55 V CB 1.051 32.823 31.823 -0.085 0.000 0.990 55 V HN 0.911 nan 8.190 nan 0.000 0.444 56 S N 1.800 117.050 115.700 -0.749 0.000 2.548 56 S HA 0.032 4.501 4.470 -0.001 0.000 0.215 56 S C 0.545 175.013 174.600 -0.220 0.000 0.976 56 S CA 0.434 58.229 58.200 -0.674 0.000 0.908 56 S CB -0.062 62.915 63.200 -0.373 0.000 0.781 56 S HN 0.858 nan 8.310 nan 0.000 0.519 57 D N -0.422 119.899 120.400 -0.133 0.000 2.992 57 D HA 0.122 4.761 4.640 -0.001 0.000 0.372 57 D C -0.779 175.517 176.300 -0.008 0.000 1.374 57 D CA -0.670 53.302 54.000 -0.047 0.000 0.769 57 D CB -1.266 39.506 40.800 -0.046 0.000 1.215 57 D HN 0.292 nan 8.370 nan 0.000 0.473 58 Y N 1.937 122.182 120.300 -0.093 0.000 2.537 58 Y HA 0.198 4.747 4.550 -0.002 0.000 0.339 58 Y C 0.673 176.539 175.900 -0.056 0.000 1.066 58 Y CA -0.472 57.590 58.100 -0.064 0.000 1.357 58 Y CB 0.397 38.824 38.460 -0.055 0.000 1.175 58 Y HN 0.057 nan 8.280 nan 0.000 0.525 59 D N 9.136 129.191 120.400 -0.575 0.000 5.802 59 D HA -0.151 4.488 4.640 -0.001 0.000 0.186 59 D C -1.639 174.448 176.300 -0.356 0.000 1.265 59 D CA -0.179 53.506 54.000 -0.525 0.000 0.778 59 D CB 0.825 41.213 40.800 -0.686 0.000 1.376 59 D HN 0.435 nan 8.370 nan 0.000 0.788 60 P HA -0.121 nan 4.420 nan 0.000 0.225 60 P C 1.164 178.367 177.300 -0.162 0.000 1.148 60 P CA 1.101 64.154 63.100 -0.079 0.000 0.779 60 P CB -0.089 31.599 31.700 -0.021 0.000 0.780 61 T N -3.831 110.443 114.554 -0.466 0.000 3.088 61 T HA 0.114 4.463 4.350 -0.001 0.000 0.259 61 T C 0.841 175.329 174.700 -0.354 0.000 1.122 61 T CA 0.028 61.597 62.100 -0.886 0.000 1.095 61 T CB -0.665 67.216 68.868 -1.645 0.000 0.930 61 T HN -0.023 nan 8.240 nan 0.000 0.508 62 I N 2.064 122.515 120.570 -0.199 0.000 2.325 62 I HA 0.310 4.480 4.170 -0.001 0.000 0.291 62 I C 0.086 176.280 176.117 0.128 0.000 1.019 62 I CA -0.514 60.763 61.300 -0.039 0.000 1.302 62 I CB 1.151 39.107 38.000 -0.073 0.000 1.401 62 I HN 0.266 nan 8.210 nan 0.000 0.485 63 E N 6.572 126.833 120.200 0.102 0.000 2.129 63 E HA 0.287 4.636 4.350 -0.001 0.000 0.268 63 E C -1.383 175.251 176.600 0.056 0.000 0.900 63 E CA -0.540 55.922 56.400 0.103 0.000 0.755 63 E CB 1.037 30.797 29.700 0.100 0.000 1.117 63 E HN 0.469 nan 8.360 nan 0.000 0.410 64 D N 1.931 122.355 120.400 0.040 0.000 2.547 64 D HA 0.272 4.911 4.640 -0.001 0.000 0.231 64 D C -1.269 174.911 176.300 -0.199 0.000 1.099 64 D CA -0.452 53.468 54.000 -0.134 0.000 0.901 64 D CB 2.388 43.017 40.800 -0.285 0.000 1.478 64 D HN 0.312 nan 8.370 nan 0.000 0.471 65 S N 0.460 115.967 115.700 -0.322 0.000 2.549 65 S HA 0.665 5.134 4.470 -0.001 0.000 0.297 65 S C -1.302 173.004 174.600 -0.490 0.000 1.115 65 S CA -0.409 57.654 58.200 -0.229 0.000 1.059 65 S CB 0.456 63.592 63.200 -0.107 0.000 1.046 65 S HN 0.293 nan 8.310 nan 0.000 0.506 66 Y N 0.460 120.737 120.300 -0.039 0.000 2.602 66 Y HA 0.554 5.104 4.550 -0.001 0.000 0.342 66 Y C 0.401 176.274 175.900 -0.044 0.000 1.029 66 Y CA -0.833 57.236 58.100 -0.052 0.000 1.080 66 Y CB 2.225 40.638 38.460 -0.079 0.000 1.284 66 Y HN 0.431 nan 8.280 nan 0.000 0.485 67 T N 1.798 116.413 114.554 0.102 0.000 2.881 67 T HA 0.409 4.758 4.350 -0.001 0.000 0.290 67 T C -1.320 173.377 174.700 -0.006 0.000 1.000 67 T CA -1.053 61.071 62.100 0.040 0.000 0.978 67 T CB 1.284 70.159 68.868 0.012 0.000 0.997 67 T HN 0.403 nan 8.240 nan 0.000 0.443 68 K N 3.248 123.629 120.400 -0.031 0.000 2.471 68 K HA 0.530 4.849 4.320 -0.001 0.000 0.252 68 K C -1.041 175.522 176.600 -0.062 0.000 0.938 68 K CA -0.817 55.402 56.287 -0.114 0.000 0.796 68 K CB 0.975 33.300 32.500 -0.292 0.000 1.161 68 K HN 0.373 nan 8.250 nan 0.000 0.425 69 I N 4.930 125.459 120.570 -0.068 0.000 2.342 69 I HA 0.297 4.466 4.170 -0.001 0.000 0.291 69 I C 0.354 176.437 176.117 -0.056 0.000 1.010 69 I CA -0.603 60.675 61.300 -0.038 0.000 1.308 69 I CB -0.019 37.962 38.000 -0.031 0.000 1.400 69 I HN 0.766 nan 8.210 nan 0.000 0.488 70 C N 2.554 121.842 119.300 -0.019 0.000 3.321 70 C HA 0.695 5.154 4.460 -0.001 0.000 0.329 70 C C -0.073 174.931 174.990 0.022 0.000 1.394 70 C CA -0.896 58.110 59.018 -0.020 0.000 1.291 70 C CB 1.516 29.228 27.740 -0.045 0.000 1.606 70 C HN 0.721 nan 8.230 nan 0.000 0.463 71 S N 0.196 115.907 115.700 0.020 0.000 2.480 71 S HA 0.762 5.231 4.470 -0.001 0.000 0.286 71 S C -0.725 173.904 174.600 0.049 0.000 1.180 71 S CA -0.285 57.934 58.200 0.032 0.000 1.075 71 S CB 0.488 63.699 63.200 0.019 0.000 0.996 71 S HN 0.909 nan 8.310 nan 0.000 0.487 72 V N 4.769 124.717 119.914 0.057 0.000 2.531 72 V HA 0.397 4.517 4.120 -0.001 0.000 0.301 72 V C -0.611 175.510 176.094 0.045 0.000 1.034 72 V CA -0.758 61.576 62.300 0.057 0.000 0.865 72 V CB 1.635 33.498 31.823 0.066 0.000 0.995 72 V HN 0.983 nan 8.190 nan 0.000 0.424 73 D N 3.619 124.043 120.400 0.039 0.000 2.837 73 D HA -0.181 4.458 4.640 -0.001 0.000 0.230 73 D C 1.336 177.653 176.300 0.030 0.000 1.152 73 D CA 1.965 55.985 54.000 0.033 0.000 0.736 73 D CB -1.261 39.559 40.800 0.032 0.000 1.084 73 D HN 1.537 nan 8.370 nan 0.000 0.429 74 G N -1.136 107.681 108.800 0.028 0.000 2.162 74 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.260 74 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.260 74 G C 0.277 175.192 174.900 0.026 0.000 0.976 74 G CA 0.384 45.498 45.100 0.024 0.000 0.655 74 G HN 0.547 nan 8.290 nan 0.000 0.533 75 I N 1.500 122.091 120.570 0.034 0.000 2.389 75 I HA 0.383 4.552 4.170 -0.001 0.000 0.288 75 I C -2.182 173.963 176.117 0.046 0.000 0.999 75 I CA -2.645 58.678 61.300 0.039 0.000 1.129 75 I CB 2.208 40.236 38.000 0.047 0.000 1.288 75 I HN -0.191 nan 8.210 nan 0.000 0.444 76 P HA 0.233 nan 4.420 nan 0.000 0.268 76 P C -1.008 176.326 177.300 0.056 0.000 1.208 76 P CA -0.190 62.931 63.100 0.036 0.000 0.777 76 P CB 0.744 32.456 31.700 0.018 0.000 0.875 77 A N 2.101 124.961 122.820 0.066 0.000 2.520 77 A HA 0.589 4.908 4.320 -0.001 0.000 0.298 77 A C -0.865 176.759 177.584 0.068 0.000 1.051 77 A CA -0.752 51.346 52.037 0.101 0.000 0.690 77 A CB 1.398 20.525 19.000 0.211 0.000 1.281 77 A HN 0.508 nan 8.150 nan 0.000 0.402 78 R N 2.736 123.253 120.500 0.028 0.000 2.207 78 R HA 0.593 4.932 4.340 -0.001 0.000 0.334 78 R C -1.482 174.859 176.300 0.068 0.000 1.013 78 R CA -0.367 55.747 56.100 0.022 0.000 0.858 78 R CB 0.269 30.561 30.300 -0.013 0.000 1.094 78 R HN 0.679 nan 8.270 nan 0.000 0.457 79 L N 4.465 125.745 121.223 0.095 0.000 2.280 79 L HA 0.361 4.700 4.340 -0.001 0.000 0.287 79 L C -0.810 176.117 176.870 0.095 0.000 1.023 79 L CA -0.891 54.033 54.840 0.140 0.000 0.819 79 L CB 1.803 43.975 42.059 0.189 0.000 1.212 79 L HN 0.523 nan 8.230 nan 0.000 0.420 80 D N 4.690 125.142 120.400 0.087 0.000 2.412 80 D HA 0.467 5.106 4.640 -0.001 0.000 0.224 80 D C -0.263 176.076 176.300 0.064 0.000 1.093 80 D CA 0.092 54.126 54.000 0.057 0.000 0.850 80 D CB 1.377 42.192 40.800 0.026 0.000 1.046 80 D HN 0.270 nan 8.370 nan 0.000 0.507 81 I N 2.649 123.278 120.570 0.098 0.000 2.355 81 I HA 0.211 4.381 4.170 -0.001 0.000 0.288 81 I C -0.527 175.673 176.117 0.139 0.000 0.999 81 I CA -1.108 60.264 61.300 0.120 0.000 1.163 81 I CB 1.507 39.589 38.000 0.137 0.000 1.316 81 I HN 0.058 nan 8.210 nan 0.000 0.454 82 L N 6.618 127.875 121.223 0.056 0.000 2.257 82 L HA 0.378 4.717 4.340 -0.001 0.000 0.290 82 L C -0.374 176.505 176.870 0.016 0.000 1.044 82 L CA 0.061 54.905 54.840 0.007 0.000 0.810 82 L CB 0.891 42.887 42.059 -0.106 0.000 1.193 82 L HN 0.460 nan 8.230 nan 0.000 0.425 83 D N 3.360 123.818 120.400 0.097 0.000 2.411 83 D HA 0.207 4.846 4.640 -0.001 0.000 0.225 83 D C -0.222 176.095 176.300 0.028 0.000 1.156 83 D CA -0.167 53.885 54.000 0.086 0.000 0.874 83 D CB 0.622 41.526 40.800 0.173 0.000 1.034 83 D HN 0.669 nan 8.370 nan 0.000 0.502 84 T N 0.493 115.015 114.554 -0.053 0.000 2.907 84 T HA 0.476 4.825 4.350 -0.001 0.000 0.298 84 T C 0.978 175.715 174.700 0.061 0.000 1.017 84 T CA -0.507 61.547 62.100 -0.077 0.000 1.118 84 T CB 1.801 70.548 68.868 -0.202 0.000 0.948 84 T HN 0.281 nan 8.240 nan 0.000 0.531 85 A N 1.890 124.778 122.820 0.113 0.000 2.348 85 A HA 0.709 5.028 4.320 -0.001 0.000 0.224 85 A C 1.260 178.964 177.584 0.200 0.000 1.227 85 A CA 0.117 52.255 52.037 0.169 0.000 0.885 85 A CB -0.851 18.264 19.000 0.192 0.000 0.933 85 A HN 2.127 nan 8.150 nan 0.000 0.506 86 G N 0.079 108.992 108.800 0.188 0.000 2.721 86 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.686 86 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.686 86 G C 0.169 175.169 174.900 0.167 0.000 1.236 86 G CA -0.023 45.185 45.100 0.180 0.000 0.786 86 G HN 0.945 nan 8.290 nan 0.000 0.616 87 Q N 0.088 119.968 119.800 0.134 0.000 2.472 87 Q HA 0.093 4.432 4.340 -0.001 0.000 0.208 87 Q C 1.659 177.669 176.000 0.017 0.000 0.958 87 Q CA 1.745 57.594 55.803 0.077 0.000 0.932 87 Q CB 0.079 28.839 28.738 0.036 0.000 1.007 87 Q HN 0.666 nan 8.270 nan 0.000 0.508 88 E N 1.398 121.602 120.200 0.006 0.000 2.077 88 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 88 E C 1.466 177.987 176.600 -0.133 0.000 0.989 88 E CA 1.699 58.072 56.400 -0.046 0.000 0.800 88 E CB 0.170 29.853 29.700 -0.029 0.000 0.746 88 E HN 0.642 nan 8.360 nan 0.000 0.452 89 E N -2.567 117.499 120.200 -0.224 0.000 2.684 89 E HA 0.139 4.488 4.350 -0.001 0.000 0.204 89 E C 1.053 177.319 176.600 -0.556 0.000 0.900 89 E CA -0.014 56.063 56.400 -0.538 0.000 1.481 89 E CB 0.142 29.245 29.700 -0.995 0.000 1.468 89 E HN 0.193 nan 8.360 nan 0.000 0.778 90 F N 0.342 120.315 119.950 0.038 0.000 2.637 90 F HA 0.389 4.915 4.527 -0.001 0.000 0.284 90 F C 1.314 177.145 175.800 0.052 0.000 1.105 90 F CA 0.002 58.025 58.000 0.038 0.000 1.356 90 F CB 0.894 39.915 39.000 0.035 0.000 1.096 90 F HN 0.006 nan 8.300 nan 0.000 0.616 91 G N 0.111 109.048 108.800 0.228 0.000 2.531 91 G HA2 0.602 4.562 3.960 -0.001 0.000 0.313 91 G HA3 0.602 4.562 3.960 -0.001 0.000 0.313 91 G C -0.718 174.282 174.900 0.167 0.000 1.238 91 G CA -0.359 44.862 45.100 0.203 0.000 0.994 91 G HN 0.247 nan 8.290 nan 0.000 0.493 92 A N 0.190 123.135 122.820 0.209 0.000 2.425 92 A HA 0.499 4.818 4.320 -0.001 0.000 0.242 92 A C 0.867 178.503 177.584 0.087 0.000 1.077 92 A CA -0.300 51.832 52.037 0.158 0.000 0.781 92 A CB 0.068 19.192 19.000 0.206 0.000 1.020 92 A HN 0.530 nan 8.150 nan 0.000 0.494 93 M N 2.005 121.590 119.600 -0.026 0.000 2.260 93 M HA -0.017 4.462 4.480 -0.001 0.000 0.348 93 M C 1.793 177.883 176.300 -0.350 0.000 1.342 93 M CA 0.449 55.679 55.300 -0.116 0.000 1.040 93 M CB 0.113 32.655 32.600 -0.097 0.000 1.810 93 M HN 0.919 nan 8.290 nan 0.000 0.453 94 R N 2.769 123.023 120.500 -0.410 0.000 2.115 94 R HA -0.087 4.252 4.340 -0.001 0.000 0.230 94 R C 0.975 176.838 176.300 -0.727 0.000 1.111 94 R CA 1.249 56.810 56.100 -0.898 0.000 0.976 94 R CB -0.331 29.770 30.300 -0.331 0.000 0.870 94 R HN 0.653 nan 8.270 nan 0.000 0.445 95 E N 1.072 121.059 120.200 -0.356 0.000 2.219 95 E HA -0.208 4.141 4.350 -0.001 0.000 0.198 95 E C 2.136 178.611 176.600 -0.209 0.000 0.998 95 E CA 1.763 58.029 56.400 -0.224 0.000 0.818 95 E CB 0.015 29.633 29.700 -0.138 0.000 0.741 95 E HN 0.422 nan 8.360 nan 0.000 0.477 96 Q N -0.079 119.563 119.800 -0.263 0.000 1.967 96 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 96 Q C 2.144 178.107 176.000 -0.062 0.000 0.985 96 Q CA 2.031 57.751 55.803 -0.138 0.000 0.839 96 Q CB -0.961 27.720 28.738 -0.095 0.000 0.906 96 Q HN 0.762 nan 8.270 nan 0.000 0.423 97 Y N -1.167 119.162 120.300 0.048 0.000 2.439 97 Y HA 0.178 4.728 4.550 -0.001 0.000 0.292 97 Y C 2.064 178.045 175.900 0.135 0.000 1.130 97 Y CA 0.768 58.907 58.100 0.066 0.000 1.254 97 Y CB -0.695 37.806 38.460 0.070 0.000 1.000 97 Y HN 0.085 nan 8.280 nan 0.000 0.554 98 M N 0.292 120.007 119.600 0.191 0.000 2.175 98 M HA -0.120 4.359 4.480 -0.001 0.000 0.264 98 M C 2.189 178.599 176.300 0.183 0.000 1.063 98 M CA 1.639 57.108 55.300 0.282 0.000 1.119 98 M CB -0.258 32.329 32.600 -0.021 0.000 1.377 98 M HN 0.256 nan 8.290 nan 0.000 0.415 99 R N -0.074 120.459 120.500 0.055 0.000 2.090 99 R HA -0.008 4.331 4.340 -0.001 0.000 0.228 99 R C 2.287 178.626 176.300 0.066 0.000 1.110 99 R CA 1.346 57.465 56.100 0.031 0.000 0.973 99 R CB -0.317 29.985 30.300 0.004 0.000 0.869 99 R HN 0.328 nan 8.270 nan 0.000 0.440 100 A N 1.054 123.917 122.820 0.072 0.000 2.014 100 A HA 0.065 4.385 4.320 -0.001 0.000 0.218 100 A C 1.311 178.859 177.584 -0.061 0.000 1.163 100 A CA 0.829 52.883 52.037 0.028 0.000 0.652 100 A CB -0.515 18.502 19.000 0.028 0.000 0.808 100 A HN 0.348 nan 8.150 nan 0.000 0.449 101 G N -1.496 107.299 108.800 -0.009 0.000 2.380 101 G HA2 0.292 4.251 3.960 -0.001 0.000 0.242 101 G HA3 0.292 4.251 3.960 -0.001 0.000 0.242 101 G C 0.171 175.055 174.900 -0.027 0.000 1.298 101 G CA -0.048 44.930 45.100 -0.203 0.000 0.878 101 G HN 0.682 nan 8.290 nan 0.000 0.542 102 H N 0.986 120.057 119.070 0.000 0.000 2.592 102 H HA 0.336 4.891 4.556 -0.001 0.000 0.265 102 H C 1.328 176.621 175.328 -0.059 0.000 0.955 102 H CA 0.143 56.274 56.048 0.138 0.000 1.175 102 H CB 0.974 30.808 29.762 0.121 0.000 1.433 102 H HN 0.705 nan 8.280 nan 0.000 0.537 103 G N 0.039 108.733 108.800 -0.176 0.000 2.655 103 G HA2 0.403 4.362 3.960 -0.001 0.000 0.296 103 G HA3 0.403 4.362 3.960 -0.001 0.000 0.296 103 G C -1.888 172.672 174.900 -0.567 0.000 1.485 103 G CA -0.773 44.169 45.100 -0.263 0.000 0.869 103 G HN 0.026 nan 8.290 nan 0.000 0.540 104 F N 0.329 120.297 119.950 0.030 0.000 2.529 104 F HA 0.602 5.128 4.527 -0.001 0.000 0.320 104 F C -0.142 175.600 175.800 -0.097 0.000 1.118 104 F CA -0.922 57.063 58.000 -0.024 0.000 0.915 104 F CB 2.529 41.501 39.000 -0.046 0.000 1.161 104 F HN 0.361 nan 8.300 nan 0.000 0.445 105 L N 4.744 125.988 121.223 0.034 0.000 2.264 105 L HA 0.509 4.848 4.340 -0.001 0.000 0.287 105 L C -1.199 175.665 176.870 -0.010 0.000 1.039 105 L CA -0.542 54.240 54.840 -0.095 0.000 0.829 105 L CB 0.654 42.517 42.059 -0.327 0.000 1.211 105 L HN 0.512 nan 8.230 nan 0.000 0.427 106 L N 6.796 128.030 121.223 0.019 0.000 2.264 106 L HA 0.515 4.855 4.340 -0.001 0.000 0.287 106 L C -0.778 176.179 176.870 0.145 0.000 1.039 106 L CA -0.103 54.774 54.840 0.062 0.000 0.829 106 L CB 1.246 43.313 42.059 0.013 0.000 1.211 106 L HN 0.320 nan 8.230 nan 0.000 0.427 107 V N 6.388 126.381 119.914 0.130 0.000 2.459 107 V HA 0.564 4.683 4.120 -0.001 0.000 0.295 107 V C -0.058 176.187 176.094 0.250 0.000 1.029 107 V CA -0.590 61.787 62.300 0.128 0.000 0.874 107 V CB 1.180 33.022 31.823 0.032 0.000 0.985 107 V HN 0.642 nan 8.190 nan 0.000 0.438 108 F N 2.143 122.168 119.950 0.125 0.000 2.691 108 F HA 1.013 5.540 4.527 0.000 0.000 0.334 108 F C -0.126 175.746 175.800 0.121 0.000 1.107 108 F CA -1.366 56.710 58.000 0.128 0.000 0.991 108 F CB 1.635 40.746 39.000 0.185 0.000 1.400 108 F HN 0.558 nan 8.300 nan 0.000 0.503 109 A N 1.227 124.131 122.820 0.140 0.000 2.318 109 A HA 0.571 4.890 4.320 -0.001 0.000 0.324 109 A C 0.592 178.241 177.584 0.109 0.000 1.170 109 A CA -0.651 51.381 52.037 -0.009 0.000 0.810 109 A CB 0.536 19.573 19.000 0.060 0.000 1.198 109 A HN 1.116 nan 8.150 nan 0.000 0.484 110 I N 0.542 121.098 120.570 -0.025 0.000 2.916 110 I HA -0.099 4.070 4.170 -0.001 0.000 0.267 110 I C 1.145 177.325 176.117 0.104 0.000 1.263 110 I CA 1.613 62.975 61.300 0.103 0.000 1.471 110 I CB -0.205 37.815 38.000 0.032 0.000 1.089 110 I HN 0.593 nan 8.210 nan 0.000 0.468 111 N N 0.260 119.008 118.700 0.079 0.000 2.251 111 N HA 0.021 4.760 4.740 -0.001 0.000 0.217 111 N C -0.519 175.039 175.510 0.079 0.000 1.124 111 N CA -0.006 53.083 53.050 0.064 0.000 0.843 111 N CB -0.043 38.470 38.487 0.043 0.000 1.024 111 N HN 0.387 nan 8.380 nan 0.000 0.501 112 D N 0.538 121.011 120.400 0.123 0.000 2.330 112 D HA 0.191 4.830 4.640 -0.001 0.000 0.249 112 D C 0.757 177.149 176.300 0.154 0.000 1.306 112 D CA -0.450 53.625 54.000 0.125 0.000 0.956 112 D CB 1.261 42.141 40.800 0.133 0.000 1.261 112 D HN 0.058 nan 8.370 nan 0.000 0.544 113 R N 1.950 122.510 120.500 0.101 0.000 2.105 113 R HA -0.224 4.116 4.340 -0.001 0.000 0.239 113 R C 2.158 178.524 176.300 0.110 0.000 1.135 113 R CA 2.525 58.684 56.100 0.099 0.000 0.967 113 R CB 0.087 30.418 30.300 0.052 0.000 0.861 113 R HN 0.458 nan 8.270 nan 0.000 0.442 114 Q N 0.139 119.986 119.800 0.078 0.000 2.135 114 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 114 Q C 2.025 178.058 176.000 0.055 0.000 0.981 114 Q CA 2.078 57.911 55.803 0.050 0.000 0.856 114 Q CB -1.002 27.762 28.738 0.043 0.000 0.902 114 Q HN 0.740 nan 8.270 nan 0.000 0.425 115 S N -1.126 114.642 115.700 0.112 0.000 2.399 115 S HA -0.090 4.379 4.470 -0.001 0.000 0.231 115 S C 1.833 176.511 174.600 0.131 0.000 1.022 115 S CA 1.327 59.616 58.200 0.148 0.000 0.983 115 S CB -0.527 62.807 63.200 0.223 0.000 0.803 115 S HN 0.685 nan 8.310 nan 0.000 0.480 116 F N 3.564 123.451 119.950 -0.105 0.000 2.146 116 F HA 0.077 4.603 4.527 -0.001 0.000 0.298 116 F C 1.958 177.507 175.800 -0.417 0.000 1.096 116 F CA 1.313 59.026 58.000 -0.479 0.000 1.275 116 F CB -0.679 37.952 39.000 -0.616 0.000 1.008 116 F HN 0.142 nan 8.300 nan 0.000 0.480 117 N N 0.689 119.216 118.700 -0.288 0.000 2.149 117 N HA -0.205 4.535 4.740 -0.001 0.000 0.188 117 N C 1.814 177.150 175.510 -0.289 0.000 1.019 117 N CA 1.439 54.290 53.050 -0.331 0.000 0.857 117 N CB -0.538 37.866 38.487 -0.137 0.000 0.997 117 N HN 0.352 nan 8.380 nan 0.000 0.426 118 E N 0.946 121.041 120.200 -0.175 0.000 2.150 118 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 118 E C 1.918 178.442 176.600 -0.128 0.000 0.985 118 E CA 0.576 56.914 56.400 -0.103 0.000 0.814 118 E CB -0.149 29.538 29.700 -0.022 0.000 0.752 118 E HN 0.269 nan 8.360 nan 0.000 0.466 119 V N -1.801 117.989 119.914 -0.206 0.000 2.515 119 V HA 0.002 4.121 4.120 -0.001 0.000 0.250 119 V C 2.179 178.178 176.094 -0.159 0.000 1.058 119 V CA 1.871 64.075 62.300 -0.159 0.000 1.064 119 V CB -1.310 30.448 31.823 -0.108 0.000 0.675 119 V HN 0.230 nan 8.190 nan 0.000 0.461 120 G N 0.486 109.036 108.800 -0.416 0.000 2.446 120 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 120 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 120 G C 1.737 176.618 174.900 -0.032 0.000 1.168 120 G CA 1.400 46.370 45.100 -0.218 0.000 0.771 120 G HN 0.511 nan 8.290 nan 0.000 0.551 121 K N 0.142 120.492 120.400 -0.083 0.000 2.026 121 K HA 0.100 4.419 4.320 -0.001 0.000 0.208 121 K C 2.698 179.289 176.600 -0.015 0.000 1.048 121 K CA 1.113 57.377 56.287 -0.038 0.000 0.929 121 K CB -0.784 31.685 32.500 -0.051 0.000 0.713 121 K HN 0.422 nan 8.250 nan 0.000 0.439 122 L N -0.952 120.255 121.223 -0.026 0.000 2.083 122 L HA -0.051 4.289 4.340 -0.001 0.000 0.209 122 L C 2.260 179.099 176.870 -0.052 0.000 1.083 122 L CA 1.533 56.343 54.840 -0.049 0.000 0.752 122 L CB -0.410 41.615 42.059 -0.057 0.000 0.899 122 L HN 0.203 nan 8.230 nan 0.000 0.433 123 F N 0.323 120.202 119.950 -0.118 0.000 2.102 123 F HA -0.275 4.251 4.527 -0.001 0.000 0.298 123 F C 2.583 178.311 175.800 -0.120 0.000 1.105 123 F CA 1.720 59.627 58.000 -0.156 0.000 1.239 123 F CB -0.046 38.800 39.000 -0.257 0.000 0.991 123 F HN -0.015 nan 8.300 nan 0.000 0.474 124 T N -0.217 114.444 114.554 0.179 0.000 2.759 124 T HA -0.278 4.071 4.350 -0.001 0.000 0.269 124 T C 1.679 176.405 174.700 0.044 0.000 1.042 124 T CA 1.749 63.910 62.100 0.101 0.000 1.140 124 T CB -0.362 68.541 68.868 0.059 0.000 0.864 124 T HN 0.367 nan 8.240 nan 0.000 0.455 125 Q N 0.128 119.926 119.800 -0.004 0.000 2.079 125 Q HA 0.050 4.389 4.340 -0.001 0.000 0.200 125 Q C 2.352 178.288 176.000 -0.106 0.000 0.974 125 Q CA 1.135 56.905 55.803 -0.056 0.000 0.840 125 Q CB -0.337 28.356 28.738 -0.074 0.000 0.898 125 Q HN 0.501 nan 8.270 nan 0.000 0.430 126 I N 0.455 120.922 120.570 -0.173 0.000 2.163 126 I HA -0.312 3.858 4.170 -0.001 0.000 0.243 126 I C 1.928 177.958 176.117 -0.145 0.000 1.085 126 I CA 1.260 62.378 61.300 -0.304 0.000 1.347 126 I CB -0.190 37.481 38.000 -0.549 0.000 1.044 126 I HN 0.214 nan 8.210 nan 0.000 0.408 127 L N -0.224 121.005 121.223 0.011 0.000 2.313 127 L HA -0.080 4.260 4.340 -0.001 0.000 0.214 127 L C 2.626 179.513 176.870 0.029 0.000 1.119 127 L CA 0.608 55.493 54.840 0.074 0.000 0.809 127 L CB -0.493 41.669 42.059 0.172 0.000 0.933 127 L HN 0.199 nan 8.230 nan 0.000 0.449 128 R N 0.163 120.664 120.500 0.002 0.000 2.073 128 R HA -0.096 4.243 4.340 -0.001 0.000 0.229 128 R C 2.193 178.475 176.300 -0.029 0.000 1.120 128 R CA 1.107 57.203 56.100 -0.008 0.000 0.967 128 R CB -0.006 30.285 30.300 -0.014 0.000 0.862 128 R HN 0.130 nan 8.270 nan 0.000 0.436 129 V N 1.520 121.395 119.914 -0.065 0.000 2.427 129 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 129 V C 1.926 177.970 176.094 -0.083 0.000 1.051 129 V CA 1.572 63.824 62.300 -0.081 0.000 1.048 129 V CB -0.243 31.509 31.823 -0.119 0.000 0.666 129 V HN 0.248 nan 8.190 nan 0.000 0.456 130 K N -0.761 119.574 120.400 -0.108 0.000 2.361 130 K HA 0.035 4.355 4.320 -0.001 0.000 0.196 130 K C 0.813 177.427 176.600 0.023 0.000 1.039 130 K CA 0.537 56.768 56.287 -0.092 0.000 1.001 130 K CB -0.345 32.026 32.500 -0.214 0.000 0.795 130 K HN 0.451 nan 8.250 nan 0.000 0.495 131 D N 1.163 121.579 120.400 0.027 0.000 2.772 131 D HA -0.180 4.459 4.640 -0.001 0.000 0.233 131 D C -0.810 175.543 176.300 0.088 0.000 1.143 131 D CA 0.842 54.872 54.000 0.051 0.000 0.700 131 D CB -0.587 40.240 40.800 0.044 0.000 1.076 131 D HN 0.523 nan 8.370 nan 0.000 0.430 132 R N -1.444 119.127 120.500 0.118 0.000 2.664 132 R HA 0.433 4.772 4.340 -0.001 0.000 0.266 132 R C -0.641 175.772 176.300 0.188 0.000 1.046 132 R CA -0.578 55.616 56.100 0.157 0.000 0.885 132 R CB 0.425 30.855 30.300 0.216 0.000 1.254 132 R HN -0.083 nan 8.270 nan 0.000 0.465 133 D N -0.168 120.340 120.400 0.180 0.000 2.336 133 D HA 0.037 4.676 4.640 -0.001 0.000 0.228 133 D C -0.228 176.242 176.300 0.282 0.000 1.120 133 D CA -0.064 54.063 54.000 0.211 0.000 0.839 133 D CB 0.132 41.025 40.800 0.155 0.000 0.932 133 D HN 0.659 nan 8.370 nan 0.000 0.509 134 D N -1.368 119.211 120.400 0.298 0.000 2.673 134 D HA 0.123 4.762 4.640 -0.001 0.000 0.278 134 D C -0.520 175.934 176.300 0.255 0.000 1.393 134 D CA -0.782 53.389 54.000 0.286 0.000 0.805 134 D CB -0.906 40.034 40.800 0.232 0.000 1.110 134 D HN 0.090 nan 8.370 nan 0.000 0.476 135 F N 1.753 121.755 119.950 0.087 0.000 2.389 135 F HA 0.429 4.955 4.527 -0.001 0.000 0.337 135 F C -2.039 173.697 175.800 -0.106 0.000 1.112 135 F CA -2.436 55.459 58.000 -0.175 0.000 1.192 135 F CB 0.899 39.871 39.000 -0.047 0.000 1.185 135 F HN -0.242 nan 8.300 nan 0.000 0.552 136 P HA 0.136 nan 4.420 nan 0.000 0.261 136 P C -1.287 175.997 177.300 -0.027 0.000 1.203 136 P CA 0.336 63.220 63.100 -0.360 0.000 0.767 136 P CB 0.561 31.935 31.700 -0.542 0.000 0.785 137 V N 4.762 124.700 119.914 0.039 0.000 2.932 137 V HA 0.362 4.481 4.120 -0.001 0.000 0.307 137 V C -0.330 175.803 176.094 0.065 0.000 1.147 137 V CA -0.661 61.661 62.300 0.037 0.000 0.951 137 V CB 2.851 34.574 31.823 -0.167 0.000 1.031 137 V HN 0.110 nan 8.190 nan 0.000 0.426 138 V N 4.734 124.680 119.914 0.053 0.000 2.540 138 V HA 0.527 4.647 4.120 -0.001 0.000 0.302 138 V C -0.615 175.572 176.094 0.155 0.000 1.035 138 V CA -0.687 61.688 62.300 0.125 0.000 0.873 138 V CB 1.904 33.776 31.823 0.081 0.000 0.992 138 V HN 0.685 nan 8.190 nan 0.000 0.428 139 L N 6.195 127.599 121.223 0.302 0.000 2.292 139 L HA 0.686 5.025 4.340 -0.001 0.000 0.284 139 L C -0.535 176.621 176.870 0.476 0.000 1.065 139 L CA 0.300 55.398 54.840 0.430 0.000 0.806 139 L CB 1.487 43.887 42.059 0.569 0.000 1.175 139 L HN 0.459 nan 8.230 nan 0.000 0.431 140 V N 4.586 124.708 119.914 0.345 0.000 2.483 140 V HA 0.583 4.702 4.120 -0.001 0.000 0.297 140 V C 0.459 176.523 176.094 -0.049 0.000 1.027 140 V CA -0.498 61.879 62.300 0.129 0.000 0.855 140 V CB 1.445 33.235 31.823 -0.056 0.000 0.995 140 V HN 0.893 nan 8.190 nan 0.000 0.424 141 G N 2.889 111.568 108.800 -0.202 0.000 2.475 141 G HA2 0.375 4.335 3.960 -0.001 0.000 0.322 141 G HA3 0.375 4.335 3.960 -0.001 0.000 0.322 141 G C -0.288 174.353 174.900 -0.432 0.000 1.044 141 G CA -0.288 44.329 45.100 -0.804 0.000 1.047 141 G HN 0.614 nan 8.290 nan 0.000 0.436 142 N N 1.328 119.801 118.700 -0.378 0.000 2.379 142 N HA 0.254 4.993 4.740 -0.001 0.000 0.260 142 N C 0.662 176.087 175.510 -0.141 0.000 1.254 142 N CA -0.362 52.573 53.050 -0.193 0.000 0.958 142 N CB 0.388 38.803 38.487 -0.119 0.000 1.208 142 N HN 0.524 nan 8.380 nan 0.000 0.532 143 K N -0.918 119.427 120.400 -0.091 0.000 3.218 143 K HA -0.175 4.144 4.320 -0.001 0.000 0.276 143 K C 0.340 176.902 176.600 -0.064 0.000 1.173 143 K CA 0.560 56.809 56.287 -0.063 0.000 0.812 143 K CB -2.113 30.371 32.500 -0.027 0.000 1.275 143 K HN 0.523 nan 8.250 nan 0.000 0.504 144 A N 1.618 124.391 122.820 -0.080 0.000 2.131 144 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 144 A C 1.858 179.411 177.584 -0.053 0.000 1.158 144 A CA 1.831 53.828 52.037 -0.065 0.000 0.665 144 A CB -0.306 18.650 19.000 -0.073 0.000 0.795 144 A HN 0.645 nan 8.150 nan 0.000 0.460 145 D N -0.276 120.086 120.400 -0.062 0.000 2.371 145 D HA -0.062 4.578 4.640 -0.001 0.000 0.221 145 D C 0.776 177.055 176.300 -0.035 0.000 0.986 145 D CA 0.480 54.447 54.000 -0.055 0.000 0.899 145 D CB -0.214 40.537 40.800 -0.081 0.000 0.902 145 D HN 0.491 nan 8.370 nan 0.000 0.530 146 L N 0.982 122.189 121.223 -0.027 0.000 3.073 146 L HA 0.198 4.537 4.340 -0.001 0.000 0.242 146 L C 1.564 178.430 176.870 -0.006 0.000 1.317 146 L CA -0.354 54.480 54.840 -0.011 0.000 1.081 146 L CB 0.618 42.676 42.059 -0.002 0.000 1.456 146 L HN -0.174 nan 8.230 nan 0.000 0.525 147 E N 1.467 121.661 120.200 -0.009 0.000 2.097 147 E HA -0.260 4.090 4.350 -0.001 0.000 0.196 147 E C 2.179 178.779 176.600 0.001 0.000 1.000 147 E CA 2.180 58.578 56.400 -0.004 0.000 0.804 147 E CB 0.120 29.816 29.700 -0.007 0.000 0.740 147 E HN 0.518 nan 8.360 nan 0.000 0.454 148 S N -0.487 115.214 115.700 0.001 0.000 2.442 148 S HA -0.168 4.302 4.470 -0.001 0.000 0.236 148 S C 1.580 176.184 174.600 0.007 0.000 1.007 148 S CA 1.027 59.229 58.200 0.003 0.000 0.965 148 S CB -0.285 62.917 63.200 0.003 0.000 0.773 148 S HN 0.406 nan 8.310 nan 0.000 0.504 149 Q N 0.478 120.284 119.800 0.009 0.000 2.320 149 Q HA 0.221 4.560 4.340 -0.001 0.000 0.201 149 Q C 0.533 176.544 176.000 0.017 0.000 0.910 149 Q CA -0.318 55.493 55.803 0.014 0.000 0.946 149 Q CB 0.116 28.864 28.738 0.017 0.000 1.062 149 Q HN 0.532 nan 8.270 nan 0.000 0.503 150 R N 1.518 122.027 120.500 0.014 0.000 2.538 150 R HA -0.085 4.254 4.340 -0.001 0.000 0.282 150 R C 0.570 176.878 176.300 0.013 0.000 1.009 150 R CA 0.747 56.858 56.100 0.018 0.000 1.063 150 R CB 0.444 30.752 30.300 0.013 0.000 0.945 150 R HN 0.263 nan 8.270 nan 0.000 0.414 151 Q N 2.369 122.180 119.800 0.017 0.000 2.316 151 Q HA 0.131 4.471 4.340 -0.001 0.000 0.235 151 Q C -0.398 175.577 176.000 -0.042 0.000 0.863 151 Q CA 0.200 56.003 55.803 0.000 0.000 0.939 151 Q CB 1.308 30.058 28.738 0.020 0.000 1.108 151 Q HN 0.382 nan 8.270 nan 0.000 0.522 152 V N 3.344 123.223 119.914 -0.060 0.000 2.350 152 V HA 0.298 4.418 4.120 -0.001 0.000 0.285 152 V C -2.398 173.620 176.094 -0.126 0.000 1.014 152 V CA -2.048 60.133 62.300 -0.198 0.000 0.831 152 V CB 1.116 32.694 31.823 -0.407 0.000 1.000 152 V HN 0.001 nan 8.190 nan 0.000 0.433 153 P HA 0.116 nan 4.420 nan 0.000 0.266 153 P C 0.850 178.127 177.300 -0.038 0.000 1.195 153 P CA 0.026 63.090 63.100 -0.058 0.000 0.768 153 P CB 0.726 32.392 31.700 -0.056 0.000 0.838 154 R N 2.656 123.179 120.500 0.037 0.000 2.105 154 R HA -0.180 4.159 4.340 -0.001 0.000 0.239 154 R C 1.990 178.342 176.300 0.086 0.000 1.135 154 R CA 2.367 58.542 56.100 0.125 0.000 0.967 154 R CB -0.541 29.833 30.300 0.123 0.000 0.861 154 R HN 0.615 nan 8.270 nan 0.000 0.442 155 S N -0.270 115.449 115.700 0.033 0.000 2.399 155 S HA -0.196 4.273 4.470 -0.001 0.000 0.231 155 S C 1.881 176.474 174.600 -0.011 0.000 1.022 155 S CA 1.384 59.596 58.200 0.019 0.000 0.983 155 S CB -0.206 63.001 63.200 0.011 0.000 0.803 155 S HN 0.559 nan 8.310 nan 0.000 0.480 156 E N 1.613 121.779 120.200 -0.057 0.000 2.072 156 E HA 0.003 4.352 4.350 -0.001 0.000 0.190 156 E C 2.204 178.754 176.600 -0.083 0.000 0.982 156 E CA 0.792 57.146 56.400 -0.076 0.000 0.803 156 E CB -0.458 29.151 29.700 -0.152 0.000 0.755 156 E HN 0.631 nan 8.360 nan 0.000 0.453 157 A N 0.603 123.274 122.820 -0.248 0.000 1.902 157 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 157 A C 2.368 179.744 177.584 -0.347 0.000 1.181 157 A CA 1.826 53.662 52.037 -0.334 0.000 0.623 157 A CB -0.631 18.116 19.000 -0.423 0.000 0.818 157 A HN 0.284 nan 8.150 nan 0.000 0.443 158 S N -0.054 115.502 115.700 -0.241 0.000 2.383 158 S HA -0.084 4.385 4.470 -0.001 0.000 0.229 158 S C 2.242 176.839 174.600 -0.005 0.000 1.030 158 S CA 1.264 59.431 58.200 -0.054 0.000 1.002 158 S CB -0.440 62.815 63.200 0.092 0.000 0.829 158 S HN 0.806 nan 8.310 nan 0.000 0.467 159 A N 0.737 123.567 122.820 0.018 0.000 1.929 159 A HA 0.014 4.333 4.320 -0.001 0.000 0.216 159 A C 1.878 179.487 177.584 0.041 0.000 1.176 159 A CA 1.116 53.168 52.037 0.025 0.000 0.628 159 A CB -0.747 18.274 19.000 0.035 0.000 0.816 159 A HN 0.510 nan 8.150 nan 0.000 0.444 160 F N 1.258 121.203 119.950 -0.008 0.000 2.134 160 F HA 0.008 4.534 4.527 -0.002 0.000 0.299 160 F C 2.210 178.039 175.800 0.048 0.000 1.097 160 F CA 1.440 59.463 58.000 0.038 0.000 1.264 160 F CB -0.645 38.423 39.000 0.113 0.000 1.001 160 F HN 0.187 nan 8.300 nan 0.000 0.479 161 G N -0.053 108.719 108.800 -0.046 0.000 2.433 161 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 161 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 161 G C 1.859 176.689 174.900 -0.116 0.000 1.186 161 G CA 0.915 45.976 45.100 -0.065 0.000 0.779 161 G HN 0.612 nan 8.290 nan 0.000 0.543 162 A N 1.365 124.135 122.820 -0.083 0.000 1.883 162 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 162 A C 2.758 180.200 177.584 -0.236 0.000 1.186 162 A CA 2.948 54.931 52.037 -0.090 0.000 0.624 162 A CB -0.964 18.011 19.000 -0.043 0.000 0.822 162 A HN 0.890 nan 8.150 nan 0.000 0.444 163 S N -1.218 114.291 115.700 -0.319 0.000 2.442 163 S HA -0.192 4.277 4.470 -0.001 0.000 0.236 163 S C 1.504 175.535 174.600 -0.948 0.000 1.007 163 S CA 1.385 59.282 58.200 -0.506 0.000 0.965 163 S CB -0.697 62.238 63.200 -0.441 0.000 0.773 163 S HN 0.698 nan 8.310 nan 0.000 0.504 164 H N 0.961 119.529 119.070 -0.837 0.000 2.529 164 H HA 0.163 4.718 4.556 -0.001 0.000 0.277 164 H C -0.151 174.777 175.328 -0.667 0.000 1.004 164 H CA 0.589 56.056 56.048 -0.968 0.000 1.167 164 H CB -0.053 28.965 29.762 -1.239 0.000 1.445 164 H HN 0.571 nan 8.280 nan 0.000 0.554 165 H N -1.217 117.821 119.070 -0.054 0.000 2.826 165 H HA -0.117 4.438 4.556 -0.001 0.000 0.306 165 H C 0.226 175.605 175.328 0.085 0.000 1.235 165 H CA 0.791 56.848 56.048 0.014 0.000 1.150 165 H CB -2.565 27.208 29.762 0.019 0.000 1.409 165 H HN 0.260 nan 8.280 nan 0.000 0.420 166 V N -3.343 116.657 119.914 0.142 0.000 3.001 166 V HA 0.980 5.099 4.120 -0.001 0.000 0.314 166 V C 0.508 176.694 176.094 0.152 0.000 1.099 166 V CA -0.660 61.752 62.300 0.186 0.000 0.989 166 V CB 2.401 34.390 31.823 0.277 0.000 1.040 166 V HN 0.550 nan 8.190 nan 0.000 0.434 167 A N 2.266 125.179 122.820 0.156 0.000 2.371 167 A HA 0.687 5.006 4.320 -0.001 0.000 0.257 167 A C -0.924 176.770 177.584 0.183 0.000 1.089 167 A CA -0.215 51.883 52.037 0.102 0.000 0.794 167 A CB 0.301 19.365 19.000 0.106 0.000 1.029 167 A HN 1.508 nan 8.150 nan 0.000 0.488 168 Y N 1.364 121.595 120.300 -0.115 0.000 2.376 168 Y HA 0.657 5.207 4.550 -0.000 0.000 0.340 168 Y C -1.647 174.077 175.900 -0.295 0.000 0.965 168 Y CA -1.750 56.333 58.100 -0.029 0.000 1.078 168 Y CB 1.168 39.666 38.460 0.063 0.000 1.193 168 Y HN 0.525 nan 8.280 nan 0.000 0.452 169 F N 3.734 123.444 119.950 -0.399 0.000 2.520 169 F HA 0.454 4.980 4.527 -0.002 0.000 0.322 169 F C -0.140 175.218 175.800 -0.737 0.000 1.103 169 F CA -0.874 56.837 58.000 -0.481 0.000 0.926 169 F CB 1.837 40.691 39.000 -0.243 0.000 1.154 169 F HN 0.385 nan 8.300 nan 0.000 0.453 170 E N 2.100 122.025 120.200 -0.458 0.000 2.174 170 E HA 0.687 5.036 4.350 -0.001 0.000 0.282 170 E C -0.806 175.712 176.600 -0.138 0.000 0.992 170 E CA -0.653 55.564 56.400 -0.305 0.000 0.803 170 E CB 1.796 31.354 29.700 -0.236 0.000 1.090 170 E HN 0.652 nan 8.360 nan 0.000 0.396 171 A N 2.310 125.049 122.820 -0.134 0.000 2.430 171 A HA 0.649 4.968 4.320 -0.001 0.000 0.300 171 A C -0.874 176.648 177.584 -0.103 0.000 1.124 171 A CA -0.677 51.299 52.037 -0.101 0.000 0.766 171 A CB 2.173 21.105 19.000 -0.114 0.000 1.328 171 A HN 0.403 nan 8.150 nan 0.000 0.424 172 S N -0.117 115.526 115.700 -0.095 0.000 2.779 172 S HA 0.514 4.983 4.470 -0.001 0.000 0.293 172 S C 0.733 175.258 174.600 -0.126 0.000 1.150 172 S CA 0.174 58.304 58.200 -0.116 0.000 1.057 172 S CB 0.969 64.092 63.200 -0.127 0.000 1.021 172 S HN 1.729 nan 8.310 nan 0.000 0.485 173 A N 5.025 127.782 122.820 -0.106 0.000 1.972 173 A HA -0.039 4.281 4.320 -0.001 0.000 0.219 173 A C 1.992 179.383 177.584 -0.322 0.000 1.169 173 A CA 1.709 53.707 52.037 -0.065 0.000 0.635 173 A CB -0.489 18.571 19.000 0.100 0.000 0.810 173 A HN 0.838 nan 8.150 nan 0.000 0.446 174 K N -0.325 119.660 120.400 -0.691 0.000 2.063 174 K HA -0.047 4.273 4.320 -0.001 0.000 0.208 174 K C 1.188 177.402 176.600 -0.642 0.000 1.048 174 K CA 1.546 57.015 56.287 -1.364 0.000 0.928 174 K CB -0.223 31.720 32.500 -0.927 0.000 0.713 174 K HN 0.474 nan 8.250 nan 0.000 0.442 175 L N 0.303 121.324 121.223 -0.337 0.000 2.728 175 L HA 0.230 4.569 4.340 -0.001 0.000 0.238 175 L C 0.270 177.075 176.870 -0.108 0.000 1.143 175 L CA -0.322 54.410 54.840 -0.180 0.000 0.937 175 L CB 0.129 42.108 42.059 -0.133 0.000 1.225 175 L HN 0.221 nan 8.230 nan 0.000 0.507 176 R N 1.585 122.022 120.500 -0.106 0.000 3.188 176 R HA -0.202 4.137 4.340 -0.001 0.000 0.247 176 R C -0.706 175.573 176.300 -0.035 0.000 0.918 176 R CA 0.110 56.185 56.100 -0.043 0.000 0.629 176 R CB -1.026 29.269 30.300 -0.008 0.000 1.087 176 R HN 0.203 nan 8.270 nan 0.000 0.462 177 L N 1.786 122.978 121.223 -0.051 0.000 2.296 177 L HA 0.394 4.733 4.340 -0.001 0.000 0.286 177 L C 0.360 177.205 176.870 -0.042 0.000 1.023 177 L CA -0.088 54.728 54.840 -0.041 0.000 0.812 177 L CB 1.454 43.483 42.059 -0.050 0.000 1.223 177 L HN 0.385 nan 8.230 nan 0.000 0.421 178 N N 2.487 121.168 118.700 -0.030 0.000 2.708 178 N HA -0.199 4.540 4.740 -0.001 0.000 0.251 178 N C 0.864 176.291 175.510 -0.138 0.000 1.123 178 N CA 1.104 54.117 53.050 -0.063 0.000 0.739 178 N CB -1.176 37.311 38.487 -0.001 0.000 1.113 178 N HN 0.465 nan 8.380 nan 0.000 0.561 179 V N 0.127 120.008 119.914 -0.055 0.000 2.256 179 V HA -0.147 3.972 4.120 -0.001 0.000 0.240 179 V C 1.890 178.022 176.094 0.063 0.000 1.036 179 V CA 1.883 64.191 62.300 0.012 0.000 1.008 179 V CB -0.230 31.651 31.823 0.097 0.000 0.648 179 V HN 0.198 nan 8.190 nan 0.000 0.453 180 D N 0.015 120.487 120.400 0.119 0.000 2.123 180 D HA -0.181 4.459 4.640 -0.001 0.000 0.196 180 D C 2.187 178.477 176.300 -0.017 0.000 0.992 180 D CA 1.402 55.511 54.000 0.181 0.000 0.833 180 D CB -0.180 40.722 40.800 0.171 0.000 0.954 180 D HN 0.490 nan 8.370 nan 0.000 0.455 181 E N 0.797 120.915 120.200 -0.137 0.000 2.077 181 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 181 E C 2.059 178.235 176.600 -0.706 0.000 0.989 181 E CA 1.215 57.448 56.400 -0.278 0.000 0.800 181 E CB -0.294 29.296 29.700 -0.184 0.000 0.746 181 E HN 0.247 nan 8.360 nan 0.000 0.452 182 A N 0.149 122.399 122.820 -0.950 0.000 1.877 182 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 182 A C 1.990 179.166 177.584 -0.681 0.000 1.186 182 A CA 1.255 52.593 52.037 -1.166 0.000 0.620 182 A CB -0.863 17.622 19.000 -0.858 0.000 0.822 182 A HN 0.228 nan 8.150 nan 0.000 0.443 183 F N 0.293 119.899 119.950 -0.573 0.000 2.134 183 F HA -0.128 4.398 4.527 -0.002 0.000 0.299 183 F C 2.451 178.040 175.800 -0.352 0.000 1.097 183 F CA 1.815 59.462 58.000 -0.589 0.000 1.264 183 F CB -0.410 37.835 39.000 -1.259 0.000 1.001 183 F HN 0.314 nan 8.300 nan 0.000 0.479 184 E N -0.477 119.675 120.200 -0.081 0.000 2.077 184 E HA -0.295 4.055 4.350 -0.001 0.000 0.193 184 E C 2.087 178.665 176.600 -0.036 0.000 0.989 184 E CA 1.314 57.705 56.400 -0.015 0.000 0.800 184 E CB -0.249 29.459 29.700 0.014 0.000 0.746 184 E HN 0.255 nan 8.360 nan 0.000 0.452 185 Q N 0.766 120.517 119.800 -0.081 0.000 2.170 185 Q HA -0.157 4.183 4.340 -0.001 0.000 0.203 185 Q C 1.984 177.980 176.000 -0.007 0.000 0.976 185 Q CA 0.904 56.717 55.803 0.018 0.000 0.858 185 Q CB -0.181 28.665 28.738 0.179 0.000 0.907 185 Q HN 0.234 nan 8.270 nan 0.000 0.433 186 L N -0.784 120.393 121.223 -0.077 0.000 2.046 186 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 186 L C 1.987 178.795 176.870 -0.102 0.000 1.077 186 L CA 1.470 56.259 54.840 -0.085 0.000 0.747 186 L CB -0.743 41.236 42.059 -0.134 0.000 0.896 186 L HN 0.130 nan 8.230 nan 0.000 0.432 187 V N 0.050 119.907 119.914 -0.094 0.000 2.332 187 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 187 V C 2.732 178.738 176.094 -0.146 0.000 1.055 187 V CA 2.090 64.295 62.300 -0.157 0.000 1.038 187 V CB -0.757 31.029 31.823 -0.062 0.000 0.651 187 V HN 0.463 nan 8.190 nan 0.000 0.450 188 R N 0.146 120.610 120.500 -0.060 0.000 2.091 188 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 188 R C 2.455 178.737 176.300 -0.030 0.000 1.136 188 R CA 1.570 57.654 56.100 -0.027 0.000 0.959 188 R CB -0.638 29.671 30.300 0.014 0.000 0.856 188 R HN 0.548 nan 8.270 nan 0.000 0.437 189 A N 0.644 123.444 122.820 -0.034 0.000 1.902 189 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 189 A C 2.370 179.916 177.584 -0.063 0.000 1.181 189 A CA 1.289 53.309 52.037 -0.028 0.000 0.623 189 A CB -0.476 18.509 19.000 -0.025 0.000 0.818 189 A HN 0.118 nan 8.150 nan 0.000 0.443 190 V N -0.020 119.809 119.914 -0.142 0.000 2.343 190 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 190 V C 2.658 178.714 176.094 -0.062 0.000 1.051 190 V CA 2.279 64.476 62.300 -0.171 0.000 1.036 190 V CB -0.801 30.841 31.823 -0.301 0.000 0.654 190 V HN 0.531 nan 8.190 nan 0.000 0.451 191 R N -0.065 120.379 120.500 -0.094 0.000 2.073 191 R HA -0.160 4.179 4.340 -0.001 0.000 0.234 191 R C 2.605 178.916 176.300 0.018 0.000 1.134 191 R CA 1.724 57.814 56.100 -0.016 0.000 0.952 191 R CB -0.450 29.841 30.300 -0.015 0.000 0.850 191 R HN 0.288 nan 8.270 nan 0.000 0.433 192 K N -0.151 120.261 120.400 0.021 0.000 2.147 192 K HA -0.163 4.157 4.320 -0.001 0.000 0.205 192 K C 1.843 178.470 176.600 0.045 0.000 1.049 192 K CA 1.318 57.623 56.287 0.029 0.000 0.936 192 K CB -0.493 32.026 32.500 0.033 0.000 0.722 192 K HN 0.381 nan 8.250 nan 0.000 0.446 193 Y N 1.928 122.187 120.300 -0.069 0.000 2.163 193 Y HA -0.166 4.383 4.550 -0.001 0.000 0.288 193 Y C 2.171 178.039 175.900 -0.053 0.000 1.136 193 Y CA 2.210 60.263 58.100 -0.078 0.000 1.147 193 Y CB -0.087 38.274 38.460 -0.165 0.000 0.987 193 Y HN 0.392 nan 8.280 nan 0.000 0.509 194 Q N -0.441 119.346 119.800 -0.021 0.000 2.280 194 Q HA 0.020 4.359 4.340 -0.001 0.000 0.202 194 Q C 0.962 176.924 176.000 -0.064 0.000 0.903 194 Q CA 0.380 56.135 55.803 -0.080 0.000 0.948 194 Q CB -0.129 28.623 28.738 0.025 0.000 1.058 194 Q HN 0.547 nan 8.270 nan 0.000 0.493 195 E N 1.128 121.294 120.200 -0.057 0.000 2.358 195 E HA -0.056 4.293 4.350 -0.001 0.000 0.195 195 E C 0.196 176.752 176.600 -0.073 0.000 1.010 195 E CA 0.234 56.607 56.400 -0.045 0.000 0.856 195 E CB 0.218 29.903 29.700 -0.025 0.000 0.795 195 E HN 0.574 nan 8.360 nan 0.000 0.504 196 Q N 0.000 119.722 119.800 -0.130 0.000 2.315 196 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 196 Q CA 0.000 55.717 55.803 -0.144 0.000 1.022 196 Q CB 0.000 28.593 28.738 -0.241 0.000 1.108 196 Q HN 0.000 nan 8.270 nan 0.000 0.481