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 1z06_1_A DATA FIRST_RESID 32 DATA SEQUENCE RIFKIIVIGD SNVGKTCLTY RFCAGRFPDR TEATIGVDFR ERAVDIDGER DATA SEQUENCE IKIQLWDTAG QERFRKSMVQ HYYRNVHAVV FVYDMTNMAS FHSLPAWIEE DATA SEQUENCE CKQHLLANDI PRILVGNKCD LRSAIQVPTD LAQKFADTHS MPLFETSAKN DATA SEQUENCE PNDNDHVEAI FMTLA 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.343 176.300 0.072 0.000 0.893 32 R CA 0.000 56.124 56.100 0.040 0.000 0.921 32 R CB 0.000 30.315 30.300 0.024 0.000 0.687 33 I N 2.204 122.826 120.570 0.088 0.000 2.353 33 I HA 0.592 4.799 4.170 0.062 0.000 0.293 33 I C -0.363 175.876 176.117 0.203 0.000 0.992 33 I CA -0.774 60.608 61.300 0.137 0.000 1.268 33 I CB 1.515 39.585 38.000 0.117 0.000 1.387 33 I HN 0.674 nan 8.210 nan 0.000 0.478 34 F N 7.425 127.428 119.950 0.089 0.000 2.366 34 F HA 0.349 4.917 4.527 0.068 0.000 0.366 34 F C 0.130 176.053 175.800 0.206 0.000 1.096 34 F CA -0.771 57.313 58.000 0.141 0.000 1.060 34 F CB 0.677 39.701 39.000 0.039 0.000 1.282 34 F HN 0.304 nan 8.300 nan 0.000 0.450 35 K N 7.631 128.042 120.400 0.019 0.000 2.285 35 K HA 0.489 4.846 4.320 0.062 0.000 0.286 35 K C -1.127 175.266 176.600 -0.345 0.000 1.072 35 K CA -0.229 55.951 56.287 -0.178 0.000 0.913 35 K CB 0.462 32.719 32.500 -0.405 0.000 1.067 35 K HN 0.701 nan 8.250 nan 0.000 0.479 36 I N 7.521 128.016 120.570 -0.126 0.000 2.389 36 I HA 0.285 4.492 4.170 0.062 0.000 0.288 36 I C 0.136 176.197 176.117 -0.092 0.000 0.999 36 I CA -1.085 60.154 61.300 -0.103 0.000 1.129 36 I CB 1.384 39.444 38.000 0.099 0.000 1.288 36 I HN 0.586 nan 8.210 nan 0.000 0.444 37 I N 4.584 125.014 120.570 -0.232 0.000 2.428 37 I HA 0.640 4.847 4.170 0.062 0.000 0.296 37 I C -0.800 175.178 176.117 -0.231 0.000 0.985 37 I CA -0.724 60.424 61.300 -0.253 0.000 1.260 37 I CB 1.848 39.550 38.000 -0.497 0.000 1.389 37 I HN 0.170 nan 8.210 nan 0.000 0.484 38 V N 6.910 126.708 119.914 -0.192 0.000 2.350 38 V HA 0.467 4.624 4.120 0.062 0.000 0.285 38 V C 0.085 176.023 176.094 -0.261 0.000 1.014 38 V CA -0.414 61.789 62.300 -0.160 0.000 0.831 38 V CB 1.189 32.996 31.823 -0.027 0.000 1.000 38 V HN 0.531 nan 8.190 nan 0.000 0.433 39 I N 3.674 124.063 120.570 -0.302 0.000 2.530 39 I HA 0.942 5.149 4.170 0.062 0.000 0.297 39 I C 0.550 176.432 176.117 -0.391 0.000 1.011 39 I CA 0.034 61.102 61.300 -0.386 0.000 1.107 39 I CB 1.723 39.547 38.000 -0.294 0.000 1.285 39 I HN 0.811 nan 8.210 nan 0.000 0.436 40 G N 4.438 112.782 108.800 -0.761 0.000 2.336 40 G HA2 0.113 4.110 3.960 0.062 0.000 0.300 40 G HA3 0.113 4.110 3.960 0.062 0.000 0.300 40 G C -1.638 173.037 174.900 -0.374 0.000 1.375 40 G CA -0.876 43.839 45.100 -0.641 0.000 0.885 40 G HN 0.403 nan 8.290 nan 0.000 0.599 41 D N 0.226 120.730 120.400 0.174 0.000 2.419 41 D HA 0.373 5.050 4.640 0.062 0.000 0.236 41 D C 1.068 177.460 176.300 0.152 0.000 1.165 41 D CA 0.601 54.795 54.000 0.323 0.000 0.882 41 D CB 1.233 42.244 40.800 0.352 0.000 1.201 41 D HN 0.440 nan 8.370 nan 0.000 0.443 42 S N 1.315 117.114 115.700 0.166 0.000 2.552 42 S HA -0.044 4.463 4.470 0.062 0.000 0.289 42 S C 0.892 175.558 174.600 0.111 0.000 1.304 42 S CA 0.245 58.518 58.200 0.122 0.000 1.063 42 S CB -0.148 63.132 63.200 0.133 0.000 0.848 42 S HN 0.603 nan 8.310 nan 0.000 0.499 43 N N 1.151 119.903 118.700 0.086 0.000 2.994 43 N HA -0.176 4.601 4.740 0.062 0.000 0.221 43 N C 0.571 176.130 175.510 0.083 0.000 0.900 43 N CA 1.258 54.356 53.050 0.080 0.000 1.008 43 N CB -1.898 36.640 38.487 0.084 0.000 1.053 43 N HN 0.653 nan 8.380 nan 0.000 0.580 44 V N -3.219 116.745 119.914 0.083 0.000 3.041 44 V HA 0.496 4.653 4.120 0.062 0.000 0.260 44 V C 1.629 177.763 176.094 0.067 0.000 1.105 44 V CA 1.614 63.964 62.300 0.083 0.000 1.125 44 V CB -0.126 31.757 31.823 0.099 0.000 0.730 44 V HN 0.852 nan 8.190 nan 0.000 0.479 45 G N 0.174 109.010 108.800 0.060 0.000 2.145 45 G HA2 -0.191 3.806 3.960 0.062 0.000 0.145 45 G HA3 -0.191 3.806 3.960 0.062 0.000 0.145 45 G C 0.496 175.425 174.900 0.049 0.000 1.017 45 G CA 0.252 45.392 45.100 0.067 0.000 0.682 45 G HN 0.480 nan 8.290 nan 0.000 0.504 46 K N -0.266 120.147 120.400 0.022 0.000 2.026 46 K HA -0.060 4.297 4.320 0.062 0.000 0.208 46 K C 2.540 179.141 176.600 0.001 0.000 1.048 46 K CA 1.830 58.124 56.287 0.011 0.000 0.929 46 K CB -0.285 32.193 32.500 -0.037 0.000 0.713 46 K HN 0.304 nan 8.250 nan 0.000 0.439 47 T N 1.063 115.599 114.554 -0.030 0.000 2.746 47 T HA -0.170 4.217 4.350 0.062 0.000 0.267 47 T C 2.170 176.837 174.700 -0.055 0.000 1.039 47 T CA 1.274 63.339 62.100 -0.059 0.000 1.142 47 T CB -0.420 68.388 68.868 -0.100 0.000 0.866 47 T HN 0.307 nan 8.240 nan 0.000 0.444 48 C N 0.813 120.065 119.300 -0.080 0.000 2.425 48 C HA 0.085 4.582 4.460 0.062 0.000 0.277 48 C C 2.696 177.727 174.990 0.068 0.000 1.280 48 C CA 0.285 59.231 59.018 -0.120 0.000 1.744 48 C CB -1.377 26.272 27.740 -0.152 0.000 1.989 48 C HN 0.507 nan 8.230 nan 0.000 0.491 49 L N 1.057 122.351 121.223 0.117 0.000 2.027 49 L HA -0.138 4.239 4.340 0.062 0.000 0.206 49 L C 2.930 179.880 176.870 0.133 0.000 1.074 49 L CA 2.160 57.118 54.840 0.196 0.000 0.745 49 L CB -1.003 41.205 42.059 0.247 0.000 0.898 49 L HN 0.521 nan 8.230 nan 0.000 0.433 50 T N -3.494 111.083 114.554 0.038 0.000 2.821 50 T HA -0.274 4.113 4.350 0.062 0.000 0.267 50 T C 1.826 176.528 174.700 0.003 0.000 1.046 50 T CA 1.149 63.202 62.100 -0.078 0.000 1.139 50 T CB -0.676 68.145 68.868 -0.077 0.000 0.871 50 T HN 0.291 nan 8.240 nan 0.000 0.454 51 Y N 2.341 122.595 120.300 -0.077 0.000 2.200 51 Y HA 0.050 4.636 4.550 0.060 0.000 0.290 51 Y C 2.832 178.707 175.900 -0.042 0.000 1.137 51 Y CA 1.433 59.482 58.100 -0.085 0.000 1.163 51 Y CB -0.299 38.079 38.460 -0.137 0.000 0.988 51 Y HN 0.094 nan 8.280 nan 0.000 0.518 52 R N 0.178 120.742 120.500 0.107 0.000 2.096 52 R HA -0.241 4.136 4.340 0.062 0.000 0.240 52 R C 2.050 178.362 176.300 0.021 0.000 1.139 52 R CA 2.215 58.372 56.100 0.095 0.000 0.952 52 R CB -1.591 28.838 30.300 0.214 0.000 0.854 52 R HN 0.431 nan 8.270 nan 0.000 0.436 53 F N -0.166 119.720 119.950 -0.106 0.000 2.084 53 F HA -0.160 4.406 4.527 0.064 0.000 0.296 53 F C 2.078 177.757 175.800 -0.201 0.000 1.111 53 F CA 1.809 59.714 58.000 -0.158 0.000 1.224 53 F CB -0.603 38.181 39.000 -0.359 0.000 0.991 53 F HN 0.114 nan 8.300 nan 0.000 0.471 54 C N -0.062 119.115 119.300 -0.205 0.000 2.475 54 C HA 0.193 4.690 4.460 0.062 0.000 0.279 54 C C 2.900 177.658 174.990 -0.386 0.000 1.322 54 C CA 0.983 59.826 59.018 -0.290 0.000 1.734 54 C CB -1.549 26.100 27.740 -0.152 0.000 2.005 54 C HN 0.580 nan 8.230 nan 0.000 0.495 55 A N -0.817 121.692 122.820 -0.518 0.000 2.252 55 A HA 0.473 4.830 4.320 0.062 0.000 0.213 55 A C 1.789 179.154 177.584 -0.364 0.000 1.188 55 A CA 1.172 52.871 52.037 -0.562 0.000 0.863 55 A CB -0.509 17.803 19.000 -1.146 0.000 0.893 55 A HN 1.132 nan 8.150 nan 0.000 0.495 56 G N -0.071 108.552 108.800 -0.295 0.000 2.148 56 G HA2 -0.275 3.722 3.960 0.062 0.000 0.254 56 G HA3 -0.275 3.722 3.960 0.062 0.000 0.254 56 G C 0.188 175.049 174.900 -0.066 0.000 0.981 56 G CA 0.629 45.631 45.100 -0.164 0.000 0.670 56 G HN 1.238 nan 8.290 nan 0.000 0.528 57 R N -1.933 118.542 120.500 -0.043 0.000 2.734 57 R HA 0.720 5.097 4.340 0.062 0.000 0.271 57 R C -0.834 175.632 176.300 0.277 0.000 1.021 57 R CA -1.245 54.924 56.100 0.115 0.000 0.893 57 R CB 0.820 31.190 30.300 0.117 0.000 1.244 57 R HN 0.353 nan 8.270 nan 0.000 0.464 58 F N 3.098 123.137 119.950 0.149 0.000 2.443 58 F HA 0.393 4.957 4.527 0.063 0.000 0.353 58 F C -2.004 173.885 175.800 0.148 0.000 1.101 58 F CA -2.111 55.984 58.000 0.158 0.000 1.226 58 F CB 1.084 40.133 39.000 0.082 0.000 1.140 58 F HN 0.380 nan 8.300 nan 0.000 0.557 59 P HA 0.167 nan 4.420 nan 0.000 0.292 59 P C -0.722 176.267 177.300 -0.519 0.000 1.326 59 P CA -0.157 62.601 63.100 -0.569 0.000 0.787 59 P CB 1.131 32.299 31.700 -0.886 0.000 0.903 60 D N 2.152 122.461 120.400 -0.152 0.000 2.348 60 D HA -0.015 4.662 4.640 0.062 0.000 0.211 60 D C 0.670 176.941 176.300 -0.048 0.000 0.998 60 D CA 0.728 54.741 54.000 0.022 0.000 0.873 60 D CB 0.679 41.544 40.800 0.109 0.000 0.925 60 D HN 0.372 nan 8.370 nan 0.000 0.524 61 R N 1.386 121.803 120.500 -0.137 0.000 2.320 61 R HA 0.270 4.647 4.340 0.062 0.000 0.319 61 R C -0.971 175.221 176.300 -0.179 0.000 0.969 61 R CA -0.236 55.790 56.100 -0.122 0.000 0.857 61 R CB 0.808 31.045 30.300 -0.105 0.000 1.160 61 R HN -0.098 nan 8.270 nan 0.000 0.491 62 T N -0.465 114.003 114.554 -0.143 0.000 2.906 62 T HA 0.771 5.158 4.350 0.062 0.000 0.295 62 T C -0.424 174.223 174.700 -0.088 0.000 1.061 62 T CA -0.694 61.315 62.100 -0.150 0.000 1.000 62 T CB 1.947 70.709 68.868 -0.178 0.000 1.103 62 T HN 0.514 nan 8.240 nan 0.000 0.486 63 E N 0.410 120.559 120.200 -0.085 0.000 2.410 63 E HA 0.833 5.220 4.350 0.062 0.000 0.269 63 E C -0.042 176.536 176.600 -0.036 0.000 0.937 63 E CA -1.099 55.272 56.400 -0.048 0.000 0.793 63 E CB 1.075 30.741 29.700 -0.057 0.000 1.314 63 E HN 1.417 nan 8.360 nan 0.000 0.447 64 A N 1.025 123.854 122.820 0.016 0.000 2.567 64 A HA 0.472 4.829 4.320 0.062 0.000 0.240 64 A C 0.599 178.171 177.584 -0.021 0.000 1.053 64 A CA 0.559 52.638 52.037 0.069 0.000 0.755 64 A CB -0.649 18.486 19.000 0.224 0.000 0.978 64 A HN 0.600 nan 8.150 nan 0.000 0.507 65 T N 1.195 115.749 114.554 -0.000 0.000 2.884 65 T HA 0.473 4.860 4.350 0.062 0.000 0.298 65 T C 0.284 174.924 174.700 -0.099 0.000 0.998 65 T CA 0.897 62.958 62.100 -0.066 0.000 1.124 65 T CB 0.560 69.407 68.868 -0.034 0.000 0.931 65 T HN 1.231 nan 8.240 nan 0.000 0.531 66 I N 1.133 121.555 120.570 -0.246 0.000 2.447 66 I HA 0.855 5.062 4.170 0.062 0.000 0.287 66 I C 0.903 176.956 176.117 -0.106 0.000 1.023 66 I CA -0.017 61.057 61.300 -0.375 0.000 1.083 66 I CB 0.267 37.764 38.000 -0.838 0.000 1.245 66 I HN 1.084 nan 8.210 nan 0.000 0.434 67 G N 3.488 112.333 108.800 0.076 0.000 2.669 67 G HA2 0.154 4.151 3.960 0.062 0.000 0.250 67 G HA3 0.154 4.151 3.960 0.062 0.000 0.250 67 G C -0.198 174.823 174.900 0.203 0.000 1.247 67 G CA 0.387 45.560 45.100 0.121 0.000 0.958 67 G HN 2.034 nan 8.290 nan 0.000 0.559 68 V N 2.181 122.163 119.914 0.113 0.000 2.376 68 V HA 0.639 4.796 4.120 0.062 0.000 0.287 68 V C -1.015 175.032 176.094 -0.079 0.000 1.015 68 V CA -0.463 61.918 62.300 0.135 0.000 0.834 68 V CB 1.555 33.443 31.823 0.109 0.000 1.001 68 V HN 0.695 nan 8.190 nan 0.000 0.428 69 D N 4.443 124.766 120.400 -0.127 0.000 2.646 69 D HA 0.667 5.344 4.640 0.062 0.000 0.245 69 D C -1.066 175.008 176.300 -0.377 0.000 1.099 69 D CA -0.055 53.769 54.000 -0.293 0.000 0.849 69 D CB 2.537 43.217 40.800 -0.199 0.000 1.448 69 D HN 0.357 nan 8.370 nan 0.000 0.489 70 F N 0.032 119.650 119.950 -0.552 0.000 2.645 70 F HA 0.675 5.236 4.527 0.056 0.000 0.310 70 F C -0.916 174.682 175.800 -0.336 0.000 1.102 70 F CA -1.006 56.630 58.000 -0.607 0.000 0.952 70 F CB 1.394 39.648 39.000 -1.245 0.000 1.326 70 F HN 0.017 nan 8.300 nan 0.000 0.456 71 R N 1.008 121.492 120.500 -0.027 0.000 2.808 71 R HA 0.615 4.992 4.340 0.062 0.000 0.272 71 R C -1.449 174.904 176.300 0.089 0.000 0.995 71 R CA -1.130 54.952 56.100 -0.031 0.000 0.917 71 R CB 2.990 33.255 30.300 -0.059 0.000 1.217 71 R HN 0.817 nan 8.270 nan 0.000 0.471 72 E N 1.042 121.277 120.200 0.058 0.000 2.343 72 E HA 0.480 4.867 4.350 0.062 0.000 0.270 72 E C -1.141 175.474 176.600 0.025 0.000 0.895 72 E CA -0.968 55.485 56.400 0.088 0.000 0.767 72 E CB 3.269 33.037 29.700 0.114 0.000 1.248 72 E HN 0.252 nan 8.360 nan 0.000 0.440 73 R N 1.042 121.573 120.500 0.052 0.000 2.522 73 R HA 0.548 4.925 4.340 0.062 0.000 0.283 73 R C -1.746 174.564 176.300 0.016 0.000 1.074 73 R CA -0.471 55.615 56.100 -0.023 0.000 0.925 73 R CB 1.575 31.795 30.300 -0.133 0.000 1.205 73 R HN 0.599 nan 8.270 nan 0.000 0.436 74 A N 4.198 127.009 122.820 -0.016 0.000 2.354 74 A HA 0.507 4.864 4.320 0.062 0.000 0.281 74 A C -0.013 177.560 177.584 -0.018 0.000 1.174 74 A CA -0.392 51.645 52.037 -0.001 0.000 0.828 74 A CB 0.485 19.480 19.000 -0.008 0.000 1.099 74 A HN 0.590 nan 8.150 nan 0.000 0.516 75 V N -0.047 119.870 119.914 0.006 0.000 3.126 75 V HA 0.773 4.930 4.120 0.062 0.000 0.314 75 V C -0.802 175.289 176.094 -0.005 0.000 1.138 75 V CA -0.960 61.339 62.300 -0.001 0.000 1.034 75 V CB 2.161 34.007 31.823 0.037 0.000 1.075 75 V HN 0.764 nan 8.190 nan 0.000 0.442 76 D N 1.704 122.098 120.400 -0.011 0.000 2.549 76 D HA 0.434 5.111 4.640 0.062 0.000 0.251 76 D C -1.400 174.890 176.300 -0.017 0.000 1.153 76 D CA -0.298 53.694 54.000 -0.014 0.000 0.861 76 D CB 1.704 42.496 40.800 -0.014 0.000 1.207 76 D HN 0.517 nan 8.370 nan 0.000 0.543 77 I N 3.333 123.887 120.570 -0.026 0.000 2.382 77 I HA 0.172 4.379 4.170 0.062 0.000 0.285 77 I C -0.017 176.082 176.117 -0.030 0.000 1.007 77 I CA -0.405 60.874 61.300 -0.035 0.000 1.142 77 I CB 1.261 39.223 38.000 -0.064 0.000 1.289 77 I HN 0.441 nan 8.210 nan 0.000 0.453 78 D N 5.433 125.820 120.400 -0.021 0.000 2.837 78 D HA -0.195 4.482 4.640 0.062 0.000 0.230 78 D C 1.259 177.550 176.300 -0.014 0.000 1.152 78 D CA 1.556 55.546 54.000 -0.017 0.000 0.736 78 D CB -0.961 39.828 40.800 -0.019 0.000 1.084 78 D HN 1.132 nan 8.370 nan 0.000 0.429 79 G N -0.144 108.648 108.800 -0.013 0.000 2.217 79 G HA2 -0.341 3.656 3.960 0.062 0.000 0.246 79 G HA3 -0.341 3.656 3.960 0.062 0.000 0.246 79 G C 0.073 174.966 174.900 -0.011 0.000 0.990 79 G CA 0.388 45.481 45.100 -0.011 0.000 0.627 79 G HN 0.563 nan 8.290 nan 0.000 0.522 80 E N 0.701 120.892 120.200 -0.015 0.000 2.146 80 E HA 0.497 4.884 4.350 0.062 0.000 0.282 80 E C 0.422 177.015 176.600 -0.012 0.000 0.989 80 E CA -0.873 55.520 56.400 -0.013 0.000 0.799 80 E CB 0.521 30.210 29.700 -0.018 0.000 1.088 80 E HN 0.322 nan 8.360 nan 0.000 0.397 81 R N 4.847 125.344 120.500 -0.006 0.000 2.347 81 R HA 0.294 4.671 4.340 0.062 0.000 0.304 81 R C -0.651 175.653 176.300 0.006 0.000 1.072 81 R CA 0.086 56.185 56.100 -0.001 0.000 0.980 81 R CB 0.334 30.635 30.300 0.001 0.000 0.986 81 R HN 0.524 nan 8.270 nan 0.000 0.448 82 I N 3.604 124.181 120.570 0.012 0.000 2.582 82 I HA 0.236 4.443 4.170 0.062 0.000 0.292 82 I C -0.554 175.597 176.117 0.057 0.000 1.066 82 I CA -0.826 60.492 61.300 0.030 0.000 1.053 82 I CB 2.279 40.281 38.000 0.004 0.000 1.241 82 I HN 0.442 nan 8.210 nan 0.000 0.421 83 K N 6.845 127.296 120.400 0.084 0.000 2.268 83 K HA 0.514 4.871 4.320 0.062 0.000 0.276 83 K C -0.817 175.880 176.600 0.162 0.000 1.080 83 K CA -0.392 55.957 56.287 0.102 0.000 0.910 83 K CB 0.581 33.135 32.500 0.089 0.000 1.163 83 K HN 0.512 nan 8.250 nan 0.000 0.465 84 I N 3.916 124.597 120.570 0.185 0.000 2.416 84 I HA 0.046 4.253 4.170 0.062 0.000 0.288 84 I C 0.162 176.406 176.117 0.212 0.000 1.051 84 I CA -0.001 61.451 61.300 0.253 0.000 1.375 84 I CB 1.192 39.369 38.000 0.294 0.000 1.407 84 I HN 0.581 nan 8.210 nan 0.000 0.516 85 Q N 7.662 127.589 119.800 0.211 0.000 2.339 85 Q HA 0.462 4.839 4.340 0.062 0.000 0.268 85 Q C -1.606 174.533 176.000 0.231 0.000 1.027 85 Q CA -0.660 55.263 55.803 0.199 0.000 0.759 85 Q CB 1.401 30.238 28.738 0.166 0.000 1.244 85 Q HN 0.623 nan 8.270 nan 0.000 0.464 86 L N 3.949 125.265 121.223 0.155 0.000 2.265 86 L HA 0.403 4.779 4.340 0.062 0.000 0.289 86 L C -0.947 176.012 176.870 0.150 0.000 1.033 86 L CA -0.690 54.204 54.840 0.089 0.000 0.814 86 L CB 0.633 42.612 42.059 -0.133 0.000 1.203 86 L HN 0.581 nan 8.230 nan 0.000 0.423 87 W N 2.500 123.749 121.300 -0.085 0.000 2.342 87 W HA 0.176 4.867 4.660 0.052 0.000 0.310 87 W C 0.393 176.807 176.519 -0.176 0.000 1.128 87 W CA -0.546 56.750 57.345 -0.082 0.000 1.322 87 W CB 0.670 30.040 29.460 -0.151 0.000 1.251 87 W HN 0.367 nan 8.180 nan 0.000 0.439 88 D N 3.363 123.750 120.400 -0.022 0.000 2.558 88 D HA 0.041 4.718 4.640 0.062 0.000 0.221 88 D C 0.588 176.801 176.300 -0.145 0.000 1.143 88 D CA -0.009 53.940 54.000 -0.085 0.000 1.010 88 D CB 0.106 40.855 40.800 -0.086 0.000 1.068 88 D HN 0.230 nan 8.370 nan 0.000 0.511 89 T N -0.281 114.101 114.554 -0.287 0.000 2.856 89 T HA 0.449 4.836 4.350 0.062 0.000 0.306 89 T C 0.558 175.145 174.700 -0.187 0.000 1.062 89 T CA -0.818 60.981 62.100 -0.502 0.000 1.083 89 T CB 1.225 69.531 68.868 -0.936 0.000 0.984 89 T HN 0.304 nan 8.240 nan 0.000 0.542 90 A N 1.427 124.255 122.820 0.014 0.000 2.366 90 A HA 0.600 4.957 4.320 0.062 0.000 0.272 90 A C 1.459 179.102 177.584 0.098 0.000 1.135 90 A CA -0.268 51.855 52.037 0.142 0.000 0.804 90 A CB 0.104 19.294 19.000 0.316 0.000 1.064 90 A HN 1.153 nan 8.150 nan 0.000 0.499 91 G N 0.971 109.823 108.800 0.088 0.000 2.539 91 G HA2 0.065 4.062 3.960 0.062 0.000 0.215 91 G HA3 0.065 4.062 3.960 0.062 0.000 0.215 91 G C 0.623 175.641 174.900 0.196 0.000 1.141 91 G CA 0.030 45.183 45.100 0.087 0.000 0.806 91 G HN 0.768 nan 8.290 nan 0.000 0.533 92 Q N 0.334 120.246 119.800 0.187 0.000 2.304 92 Q HA 0.181 4.558 4.340 0.062 0.000 0.260 92 Q C 0.810 176.839 176.000 0.048 0.000 0.965 92 Q CA -0.319 55.534 55.803 0.084 0.000 0.898 92 Q CB 1.686 30.406 28.738 -0.030 0.000 1.196 92 Q HN 0.191 nan 8.270 nan 0.000 0.402 93 E N 2.992 123.208 120.200 0.027 0.000 2.085 93 E HA -0.257 4.130 4.350 0.062 0.000 0.194 93 E C 2.280 178.869 176.600 -0.019 0.000 0.994 93 E CA 2.210 58.643 56.400 0.055 0.000 0.801 93 E CB 0.104 29.828 29.700 0.041 0.000 0.743 93 E HN 0.670 nan 8.360 nan 0.000 0.453 94 R N -0.060 120.321 120.500 -0.199 0.000 2.120 94 R HA -0.097 4.280 4.340 0.062 0.000 0.234 94 R C 2.319 178.581 176.300 -0.064 0.000 1.123 94 R CA 1.925 57.887 56.100 -0.231 0.000 0.975 94 R CB -1.573 28.448 30.300 -0.465 0.000 0.866 94 R HN 0.413 nan 8.270 nan 0.000 0.446 95 F N 0.274 120.280 119.950 0.093 0.000 2.698 95 F HA 0.122 4.680 4.527 0.051 0.000 0.295 95 F C 2.574 178.453 175.800 0.131 0.000 1.124 95 F CA 0.587 58.646 58.000 0.097 0.000 1.426 95 F CB 0.395 39.449 39.000 0.090 0.000 1.120 95 F HN 0.246 nan 8.300 nan 0.000 0.583 96 R N 0.896 121.575 120.500 0.298 0.000 2.282 96 R HA 0.104 4.481 4.340 0.062 0.000 0.195 96 R C 1.769 178.161 176.300 0.153 0.000 0.909 96 R CA 0.164 56.434 56.100 0.283 0.000 1.039 96 R CB -0.366 30.152 30.300 0.364 0.000 1.015 96 R HN 0.114 nan 8.270 nan 0.000 0.513 97 K N 1.261 121.741 120.400 0.132 0.000 2.074 97 K HA -0.065 4.292 4.320 0.062 0.000 0.209 97 K C 0.863 177.489 176.600 0.044 0.000 1.048 97 K CA 1.998 58.340 56.287 0.092 0.000 0.926 97 K CB -0.003 32.541 32.500 0.073 0.000 0.713 97 K HN 0.162 nan 8.250 nan 0.000 0.444 98 S N -0.010 115.708 115.700 0.030 0.000 2.577 98 S HA 0.145 4.652 4.470 0.062 0.000 0.219 98 S C 0.978 175.526 174.600 -0.087 0.000 0.962 98 S CA -0.058 58.137 58.200 -0.009 0.000 0.921 98 S CB 0.361 63.578 63.200 0.028 0.000 0.789 98 S HN 0.270 nan 8.310 nan 0.000 0.497 99 M N 0.172 119.683 119.600 -0.149 0.000 2.382 99 M HA 0.232 4.749 4.480 0.062 0.000 0.247 99 M C 1.513 177.380 176.300 -0.720 0.000 1.104 99 M CA 0.398 55.507 55.300 -0.317 0.000 1.030 99 M CB -0.637 31.761 32.600 -0.337 0.000 1.424 99 M HN 0.103 nan 8.290 nan 0.000 0.486 100 V N 0.659 120.289 119.914 -0.473 0.000 2.515 100 V HA -0.226 3.931 4.120 0.062 0.000 0.250 100 V C 2.208 178.175 176.094 -0.213 0.000 1.058 100 V CA 1.531 63.619 62.300 -0.354 0.000 1.064 100 V CB -0.735 30.995 31.823 -0.155 0.000 0.675 100 V HN 0.522 nan 8.190 nan 0.000 0.461 101 Q N -1.191 118.492 119.800 -0.195 0.000 2.230 101 Q HA -0.139 4.238 4.340 0.062 0.000 0.202 101 Q C 2.225 178.148 176.000 -0.128 0.000 0.963 101 Q CA 1.015 56.764 55.803 -0.090 0.000 0.866 101 Q CB -0.129 28.561 28.738 -0.080 0.000 0.931 101 Q HN 0.723 nan 8.270 nan 0.000 0.452 102 H N -0.324 118.686 119.070 -0.100 0.000 2.326 102 H HA -0.126 4.477 4.556 0.079 0.000 0.301 102 H C 1.782 177.003 175.328 -0.178 0.000 1.081 102 H CA 1.231 57.241 56.048 -0.063 0.000 1.334 102 H CB -0.564 29.248 29.762 0.083 0.000 1.385 102 H HN 0.434 nan 8.280 nan 0.000 0.504 103 Y N -0.456 119.812 120.300 -0.054 0.000 2.128 103 Y HA -0.275 4.337 4.550 0.103 0.000 0.284 103 Y C 1.994 177.512 175.900 -0.637 0.000 1.154 103 Y CA 0.733 58.615 58.100 -0.362 0.000 1.149 103 Y CB -0.361 37.958 38.460 -0.236 0.000 0.976 103 Y HN 0.130 nan 8.280 nan 0.000 0.505 104 Y N -0.120 120.087 120.300 -0.155 0.000 2.490 104 Y HA 0.086 4.641 4.550 0.008 0.000 0.281 104 Y C 1.049 176.820 175.900 -0.216 0.000 1.174 104 Y CA -0.156 57.835 58.100 -0.182 0.000 1.295 104 Y CB 0.054 38.466 38.460 -0.079 0.000 1.062 104 Y HN -0.127 nan 8.280 nan 0.000 0.522 105 R N 2.050 122.451 120.500 -0.166 0.000 2.421 105 R HA -0.032 4.345 4.340 0.062 0.000 0.305 105 R C -0.044 176.078 176.300 -0.297 0.000 1.039 105 R CA 0.254 56.253 56.100 -0.168 0.000 1.003 105 R CB -0.128 30.102 30.300 -0.116 0.000 0.959 105 R HN 0.327 nan 8.270 nan 0.000 0.427 106 N N 1.354 119.911 118.700 -0.239 0.000 2.727 106 N HA -0.193 4.584 4.740 0.062 0.000 0.249 106 N C -0.489 174.621 175.510 -0.666 0.000 1.048 106 N CA 0.978 53.825 53.050 -0.339 0.000 0.714 106 N CB -1.112 37.228 38.487 -0.245 0.000 0.959 106 N HN 0.350 nan 8.380 nan 0.000 0.544 107 V N 0.825 120.401 119.914 -0.564 0.000 2.649 107 V HA 0.122 4.279 4.120 0.062 0.000 0.292 107 V C 1.367 177.054 176.094 -0.679 0.000 1.055 107 V CA 0.113 62.015 62.300 -0.663 0.000 1.023 107 V CB 0.960 32.492 31.823 -0.484 0.000 0.992 107 V HN 0.342 nan 8.190 nan 0.000 0.480 108 H N 4.789 123.590 119.070 -0.448 0.000 2.788 108 H HA 0.587 5.184 4.556 0.068 0.000 0.262 108 H C 0.427 175.495 175.328 -0.434 0.000 0.968 108 H CA 0.856 56.586 56.048 -0.531 0.000 1.218 108 H CB 1.013 30.172 29.762 -1.004 0.000 1.443 108 H HN 0.744 nan 8.280 nan 0.000 0.478 109 A N 0.655 123.285 122.820 -0.316 0.000 2.612 109 A HA 0.579 4.936 4.320 0.062 0.000 0.293 109 A C -1.420 176.064 177.584 -0.167 0.000 1.075 109 A CA -0.499 51.468 52.037 -0.117 0.000 0.680 109 A CB 1.586 20.626 19.000 0.067 0.000 1.279 109 A HN -0.050 nan 8.150 nan 0.000 0.411 110 V N 0.809 120.636 119.914 -0.145 0.000 2.588 110 V HA 0.573 4.730 4.120 0.062 0.000 0.304 110 V C -0.714 175.178 176.094 -0.336 0.000 1.042 110 V CA -0.594 61.521 62.300 -0.308 0.000 0.877 110 V CB 1.699 33.293 31.823 -0.382 0.000 0.996 110 V HN 0.742 nan 8.190 nan 0.000 0.425 111 V N 5.110 124.808 119.914 -0.359 0.000 2.357 111 V HA 0.495 4.652 4.120 0.062 0.000 0.284 111 V C -0.587 175.313 176.094 -0.322 0.000 1.018 111 V CA -0.423 61.730 62.300 -0.246 0.000 0.841 111 V CB 1.192 32.942 31.823 -0.121 0.000 0.991 111 V HN 0.670 nan 8.190 nan 0.000 0.437 112 F N 3.817 123.805 119.950 0.062 0.000 2.404 112 F HA 0.604 5.159 4.527 0.047 0.000 0.345 112 F C 0.236 176.105 175.800 0.115 0.000 1.110 112 F CA -0.606 57.446 58.000 0.086 0.000 1.130 112 F CB 1.589 40.687 39.000 0.162 0.000 1.129 112 F HN 0.180 nan 8.300 nan 0.000 0.500 113 V N 4.142 124.204 119.914 0.247 0.000 2.540 113 V HA 0.432 4.589 4.120 0.062 0.000 0.302 113 V C -0.764 175.491 176.094 0.270 0.000 1.035 113 V CA -1.035 61.370 62.300 0.175 0.000 0.873 113 V CB 1.429 33.287 31.823 0.059 0.000 0.992 113 V HN 0.652 nan 8.190 nan 0.000 0.428 114 Y N 0.775 121.184 120.300 0.182 0.000 2.598 114 Y HA 0.819 5.404 4.550 0.058 0.000 0.340 114 Y C -0.630 175.356 175.900 0.145 0.000 1.038 114 Y CA -1.472 56.737 58.100 0.182 0.000 1.100 114 Y CB 1.451 40.057 38.460 0.243 0.000 1.281 114 Y HN 0.539 nan 8.280 nan 0.000 0.488 115 D N 2.211 122.734 120.400 0.205 0.000 2.274 115 D HA 0.204 4.881 4.640 0.062 0.000 0.239 115 D C 0.401 176.805 176.300 0.173 0.000 1.104 115 D CA -0.366 53.689 54.000 0.093 0.000 0.840 115 D CB 1.337 42.209 40.800 0.119 0.000 1.100 115 D HN 0.844 nan 8.370 nan 0.000 0.477 116 M N 1.731 121.355 119.600 0.041 0.000 2.358 116 M HA -0.117 4.400 4.480 0.062 0.000 0.264 116 M C 1.738 178.094 176.300 0.093 0.000 1.064 116 M CA 1.243 56.616 55.300 0.122 0.000 1.093 116 M CB -0.101 32.521 32.600 0.036 0.000 1.401 116 M HN 0.476 nan 8.290 nan 0.000 0.440 117 T N -2.857 111.740 114.554 0.071 0.000 3.129 117 T HA 0.055 4.442 4.350 0.062 0.000 0.251 117 T C 0.427 175.163 174.700 0.060 0.000 1.117 117 T CA 0.017 62.148 62.100 0.052 0.000 1.034 117 T CB -0.192 68.701 68.868 0.042 0.000 0.968 117 T HN 0.146 nan 8.240 nan 0.000 0.526 118 N N 0.583 119.337 118.700 0.090 0.000 2.609 118 N HA 0.288 5.065 4.740 0.062 0.000 0.268 118 N C 0.417 175.977 175.510 0.084 0.000 1.106 118 N CA -0.484 52.617 53.050 0.086 0.000 0.823 118 N CB 1.559 40.108 38.487 0.104 0.000 1.263 118 N HN 0.076 nan 8.380 nan 0.000 0.533 119 M N 3.893 123.500 119.600 0.013 0.000 2.149 119 M HA 0.021 4.538 4.480 0.062 0.000 0.261 119 M C 1.648 177.882 176.300 -0.111 0.000 1.064 119 M CA 1.877 57.122 55.300 -0.091 0.000 1.102 119 M CB -0.426 32.091 32.600 -0.139 0.000 1.369 119 M HN 0.558 nan 8.290 nan 0.000 0.408 120 A N -0.534 122.295 122.820 0.016 0.000 1.917 120 A HA -0.213 4.144 4.320 0.062 0.000 0.219 120 A C 2.327 179.970 177.584 0.099 0.000 1.182 120 A CA 2.579 54.668 52.037 0.086 0.000 0.633 120 A CB -1.503 17.558 19.000 0.101 0.000 0.819 120 A HN 0.752 nan 8.150 nan 0.000 0.448 121 S N -1.502 114.280 115.700 0.136 0.000 2.419 121 S HA -0.147 4.360 4.470 0.062 0.000 0.233 121 S C 1.764 176.489 174.600 0.208 0.000 1.016 121 S CA 1.375 59.701 58.200 0.210 0.000 0.974 121 S CB -0.630 62.721 63.200 0.252 0.000 0.786 121 S HN 0.563 nan 8.310 nan 0.000 0.492 122 F N 2.335 122.243 119.950 -0.070 0.000 2.187 122 F HA 0.124 4.691 4.527 0.066 0.000 0.295 122 F C 2.187 177.802 175.800 -0.308 0.000 1.091 122 F CA 1.393 59.193 58.000 -0.334 0.000 1.308 122 F CB -0.608 38.042 39.000 -0.583 0.000 1.030 122 F HN 0.260 nan 8.300 nan 0.000 0.487 123 H N -1.269 117.684 119.070 -0.195 0.000 2.489 123 H HA -0.112 4.480 4.556 0.060 0.000 0.293 123 H C 2.280 177.437 175.328 -0.286 0.000 1.066 123 H CA 0.900 56.780 56.048 -0.281 0.000 1.305 123 H CB -0.038 29.665 29.762 -0.099 0.000 1.386 123 H HN 0.201 nan 8.280 nan 0.000 0.551 124 S N 0.343 115.995 115.700 -0.079 0.000 2.447 124 S HA -0.094 4.413 4.470 0.062 0.000 0.233 124 S C 2.067 176.519 174.600 -0.247 0.000 1.006 124 S CA 0.456 58.566 58.200 -0.150 0.000 0.957 124 S CB -0.068 63.145 63.200 0.020 0.000 0.773 124 S HN 0.316 nan 8.310 nan 0.000 0.507 125 L N 1.258 122.351 121.223 -0.216 0.000 2.043 125 L HA -0.118 4.259 4.340 0.062 0.000 0.212 125 L C -0.812 175.968 176.870 -0.150 0.000 1.075 125 L CA 1.370 56.132 54.840 -0.130 0.000 0.752 125 L CB -1.814 40.035 42.059 -0.349 0.000 0.891 125 L HN 0.197 nan 8.230 nan 0.000 0.432 126 P HA -0.200 nan 4.420 nan 0.000 0.217 126 P C 1.371 178.595 177.300 -0.126 0.000 1.148 126 P CA 1.791 64.855 63.100 -0.061 0.000 0.828 126 P CB -0.010 31.698 31.700 0.013 0.000 0.783 127 A N -1.774 120.903 122.820 -0.238 0.000 1.929 127 A HA -0.129 4.228 4.320 0.062 0.000 0.216 127 A C 2.046 179.506 177.584 -0.207 0.000 1.176 127 A CA 1.078 52.931 52.037 -0.307 0.000 0.628 127 A CB -1.736 16.951 19.000 -0.522 0.000 0.816 127 A HN 0.238 nan 8.150 nan 0.000 0.444 128 W N -0.211 121.102 121.300 0.020 0.000 2.409 128 W HA -0.007 4.649 4.660 -0.008 0.000 0.299 128 W C 1.946 178.527 176.519 0.104 0.000 1.203 128 W CA 0.319 57.743 57.345 0.131 0.000 1.298 128 W CB -0.280 29.319 29.460 0.231 0.000 1.127 128 W HN 0.200 nan 8.180 nan 0.000 0.528 129 I N 0.373 120.919 120.570 -0.039 0.000 2.286 129 I HA -0.279 3.928 4.170 0.062 0.000 0.248 129 I C 2.440 178.584 176.117 0.044 0.000 1.115 129 I CA 1.520 62.676 61.300 -0.239 0.000 1.392 129 I CB -0.429 37.239 38.000 -0.553 0.000 1.065 129 I HN -0.057 nan 8.210 nan 0.000 0.418 130 E N 1.257 121.480 120.200 0.039 0.000 2.107 130 E HA -0.254 4.133 4.350 0.062 0.000 0.191 130 E C 1.992 178.650 176.600 0.097 0.000 0.982 130 E CA 1.362 57.793 56.400 0.051 0.000 0.809 130 E CB -0.129 29.578 29.700 0.011 0.000 0.756 130 E HN 0.446 nan 8.360 nan 0.000 0.459 131 E N -0.365 119.936 120.200 0.168 0.000 2.058 131 E HA -0.256 4.131 4.350 0.062 0.000 0.194 131 E C 2.115 178.828 176.600 0.188 0.000 0.997 131 E CA 1.494 58.036 56.400 0.237 0.000 0.801 131 E CB -0.433 29.485 29.700 0.363 0.000 0.746 131 E HN 0.439 nan 8.360 nan 0.000 0.450 132 C N 1.056 120.504 119.300 0.247 0.000 2.413 132 C HA -0.122 4.375 4.460 0.062 0.000 0.276 132 C C 2.755 177.783 174.990 0.063 0.000 1.236 132 C CA 1.586 60.711 59.018 0.178 0.000 1.735 132 C CB -0.945 27.147 27.740 0.586 0.000 2.031 132 C HN 0.513 nan 8.230 nan 0.000 0.474 133 K N -0.096 120.367 120.400 0.105 0.000 2.074 133 K HA -0.238 4.119 4.320 0.062 0.000 0.209 133 K C 2.206 178.796 176.600 -0.017 0.000 1.048 133 K CA 2.036 58.355 56.287 0.053 0.000 0.926 133 K CB -0.331 32.198 32.500 0.049 0.000 0.713 133 K HN 0.670 nan 8.250 nan 0.000 0.444 134 Q N -1.189 118.583 119.800 -0.046 0.000 2.224 134 Q HA -0.153 4.224 4.340 0.062 0.000 0.203 134 Q C 1.466 177.290 176.000 -0.292 0.000 0.970 134 Q CA 1.431 57.143 55.803 -0.151 0.000 0.865 134 Q CB 0.040 28.677 28.738 -0.168 0.000 0.922 134 Q HN 0.537 nan 8.270 nan 0.000 0.445 135 H N -0.998 117.899 119.070 -0.289 0.000 2.595 135 H HA 0.205 4.821 4.556 0.100 0.000 0.265 135 H C -0.033 175.153 175.328 -0.238 0.000 0.953 135 H CA -0.049 55.767 56.048 -0.387 0.000 1.197 135 H CB 0.547 29.760 29.762 -0.916 0.000 1.438 135 H HN 0.011 nan 8.280 nan 0.000 0.531 136 L N 0.978 122.167 121.223 -0.057 0.000 2.326 136 L HA 0.199 4.576 4.340 0.062 0.000 0.278 136 L C 1.295 178.171 176.870 0.010 0.000 1.092 136 L CA -0.293 54.568 54.840 0.034 0.000 0.810 136 L CB 1.151 43.260 42.059 0.083 0.000 1.153 136 L HN 0.266 nan 8.230 nan 0.000 0.439 137 L N 2.662 123.896 121.223 0.018 0.000 2.262 137 L HA 0.467 4.844 4.340 0.062 0.000 0.197 137 L C 1.383 178.264 176.870 0.019 0.000 1.073 137 L CA 0.933 55.778 54.840 0.008 0.000 0.800 137 L CB -0.939 nan 42.059 nan 0.000 0.987 137 L HN 0.749 nan 8.230 nan 0.000 0.470 138 A N 0.591 123.429 122.820 0.029 0.000 2.454 138 A HA 0.453 4.810 4.320 0.062 0.000 0.260 138 A C 1.138 178.749 177.584 0.044 0.000 1.106 138 A CA 0.356 52.414 52.037 0.035 0.000 0.780 138 A CB -0.917 18.108 19.000 0.042 0.000 1.044 138 A HN 1.204 nan 8.150 nan 0.000 0.498 139 N N 1.031 119.755 118.700 0.040 0.000 2.398 139 N HA 0.267 5.044 4.740 0.062 0.000 0.188 139 N C 1.007 176.548 175.510 0.052 0.000 1.122 139 N CA 1.270 54.347 53.050 0.045 0.000 0.866 139 N CB -0.454 38.053 38.487 0.033 0.000 0.970 139 N HN 0.925 nan 8.380 nan 0.000 0.462 140 D N 0.055 120.488 120.400 0.054 0.000 2.327 140 D HA 0.229 4.906 4.640 0.062 0.000 0.205 140 D C 0.991 177.336 176.300 0.075 0.000 0.989 140 D CA 0.408 54.444 54.000 0.061 0.000 0.873 140 D CB -0.380 40.454 40.800 0.057 0.000 0.955 140 D HN 0.826 nan 8.370 nan 0.000 0.515 141 I N -0.356 120.261 120.570 0.078 0.000 2.533 141 I HA 0.365 4.572 4.170 0.062 0.000 0.284 141 I C -2.375 173.800 176.117 0.096 0.000 1.109 141 I CA -1.702 59.648 61.300 0.083 0.000 1.412 141 I CB 0.996 39.030 38.000 0.057 0.000 1.396 141 I HN -0.130 nan 8.210 nan 0.000 0.543 142 P HA 0.191 nan 4.420 nan 0.000 0.268 142 P C -1.254 176.111 177.300 0.108 0.000 1.204 142 P CA 0.109 63.281 63.100 0.120 0.000 0.768 142 P CB 0.416 32.204 31.700 0.146 0.000 0.842 143 R N 2.504 123.086 120.500 0.137 0.000 2.621 143 R HA 0.730 5.107 4.340 0.062 0.000 0.292 143 R C -0.032 176.389 176.300 0.202 0.000 0.969 143 R CA -0.884 55.314 56.100 0.164 0.000 0.887 143 R CB 1.867 32.349 30.300 0.303 0.000 1.180 143 R HN 0.530 nan 8.270 nan 0.000 0.450 144 I N -0.882 119.806 120.570 0.196 0.000 2.934 144 I HA 0.614 4.821 4.170 0.062 0.000 0.306 144 I C -1.437 174.877 176.117 0.328 0.000 1.110 144 I CA -1.470 59.982 61.300 0.254 0.000 1.019 144 I CB 2.035 40.197 38.000 0.270 0.000 1.227 144 I HN 0.370 nan 8.210 nan 0.000 0.434 145 L N 4.616 126.043 121.223 0.340 0.000 2.313 145 L HA 0.717 5.094 4.340 0.062 0.000 0.283 145 L C -1.159 175.926 176.870 0.357 0.000 1.013 145 L CA -0.436 54.642 54.840 0.398 0.000 0.816 145 L CB 1.714 44.020 42.059 0.412 0.000 1.236 145 L HN 0.537 nan 8.230 nan 0.000 0.419 146 V N 4.448 124.537 119.914 0.292 0.000 2.483 146 V HA 0.685 4.842 4.120 0.062 0.000 0.297 146 V C 0.458 176.484 176.094 -0.112 0.000 1.027 146 V CA -0.496 61.886 62.300 0.136 0.000 0.855 146 V CB 1.546 33.376 31.823 0.012 0.000 0.995 146 V HN 0.902 nan 8.190 nan 0.000 0.424 147 G N 2.750 111.364 108.800 -0.310 0.000 2.325 147 G HA2 0.472 4.469 3.960 0.062 0.000 0.298 147 G HA3 0.472 4.469 3.960 0.062 0.000 0.298 147 G C -0.528 174.149 174.900 -0.372 0.000 1.134 147 G CA -0.265 44.256 45.100 -0.965 0.000 0.876 147 G HN 0.604 nan 8.290 nan 0.000 0.452 148 N N 0.539 119.046 118.700 -0.322 0.000 2.483 148 N HA 0.365 5.142 4.740 0.062 0.000 0.285 148 N C 0.328 175.807 175.510 -0.051 0.000 1.210 148 N CA -0.695 52.296 53.050 -0.098 0.000 0.931 148 N CB 0.824 39.291 38.487 -0.032 0.000 1.220 148 N HN 0.539 nan 8.380 nan 0.000 0.542 149 K N -0.343 120.062 120.400 0.009 0.000 3.251 149 K HA -0.174 4.183 4.320 0.062 0.000 0.282 149 K C 0.820 177.424 176.600 0.007 0.000 1.201 149 K CA 0.766 57.063 56.287 0.018 0.000 0.827 149 K CB -2.657 29.860 32.500 0.028 0.000 1.286 149 K HN 0.707 nan 8.250 nan 0.000 0.503 150 C N -0.466 118.840 119.300 0.010 0.000 2.449 150 C HA -0.056 4.441 4.460 0.062 0.000 0.283 150 C C 2.158 177.150 174.990 0.004 0.000 1.453 150 C CA 0.786 59.811 59.018 0.012 0.000 1.779 150 C CB -0.501 27.255 27.740 0.027 0.000 1.779 150 C HN 0.606 nan 8.230 nan 0.000 0.546 151 D N 1.730 122.128 120.400 -0.004 0.000 2.264 151 D HA -0.116 4.561 4.640 0.062 0.000 0.208 151 D C 1.057 177.347 176.300 -0.017 0.000 0.966 151 D CA 0.664 54.654 54.000 -0.018 0.000 0.864 151 D CB -0.530 40.247 40.800 -0.039 0.000 0.933 151 D HN 0.584 nan 8.370 nan 0.000 0.499 152 L N 0.809 122.026 121.223 -0.009 0.000 2.533 152 L HA 0.260 4.637 4.340 0.062 0.000 0.239 152 L C 2.497 179.367 176.870 -0.000 0.000 1.376 152 L CA -0.339 54.499 54.840 -0.005 0.000 1.240 152 L CB -0.164 41.897 42.059 0.003 0.000 1.487 152 L HN 0.019 nan 8.230 nan 0.000 0.419 153 R N 0.990 121.488 120.500 -0.004 0.000 2.103 153 R HA -0.212 4.165 4.340 0.062 0.000 0.242 153 R C 2.376 178.676 176.300 -0.000 0.000 1.142 153 R CA 2.073 58.172 56.100 -0.002 0.000 0.960 153 R CB -1.501 28.796 30.300 -0.005 0.000 0.858 153 R HN 0.708 nan 8.270 nan 0.000 0.439 154 S N -0.719 114.981 115.700 -0.001 0.000 2.447 154 S HA 0.246 4.753 4.470 0.062 0.000 0.233 154 S C 2.116 176.718 174.600 0.003 0.000 1.006 154 S CA 0.969 59.170 58.200 0.001 0.000 0.957 154 S CB -0.037 63.163 63.200 0.000 0.000 0.773 154 S HN 0.890 nan 8.310 nan 0.000 0.507 155 A N 0.464 123.288 122.820 0.006 0.000 2.308 155 A HA 0.502 4.859 4.320 0.062 0.000 0.217 155 A C 0.639 178.230 177.584 0.012 0.000 1.216 155 A CA -0.543 51.500 52.037 0.010 0.000 0.864 155 A CB -0.408 18.600 19.000 0.014 0.000 0.902 155 A HN 0.545 nan 8.150 nan 0.000 0.499 156 I N 0.845 121.421 120.570 0.009 0.000 2.668 156 I HA -0.096 4.111 4.170 0.062 0.000 0.285 156 I C 1.226 177.343 176.117 -0.000 0.000 1.168 156 I CA 0.465 61.771 61.300 0.010 0.000 1.424 156 I CB 0.877 38.881 38.000 0.007 0.000 1.377 156 I HN 0.437 nan 8.210 nan 0.000 0.560 157 Q N 4.373 124.172 119.800 -0.002 0.000 2.353 157 Q HA 0.179 4.556 4.340 0.062 0.000 0.240 157 Q C -0.374 175.580 176.000 -0.077 0.000 0.868 157 Q CA 0.235 56.023 55.803 -0.026 0.000 0.944 157 Q CB 1.065 29.794 28.738 -0.015 0.000 1.104 157 Q HN 0.508 nan 8.270 nan 0.000 0.531 158 V N 4.000 123.860 119.914 -0.089 0.000 2.318 158 V HA 0.263 4.420 4.120 0.062 0.000 0.271 158 V C -2.299 173.693 176.094 -0.170 0.000 1.030 158 V CA -1.735 60.426 62.300 -0.232 0.000 0.844 158 V CB 0.562 32.201 31.823 -0.306 0.000 1.015 158 V HN 0.042 nan 8.190 nan 0.000 0.460 159 P HA 0.183 nan 4.420 nan 0.000 0.271 159 P C 1.186 178.423 177.300 -0.105 0.000 1.216 159 P CA -0.009 63.028 63.100 -0.105 0.000 0.776 159 P CB 0.645 32.293 31.700 -0.086 0.000 0.881 160 T N 0.005 114.536 114.554 -0.039 0.000 2.699 160 T HA -0.236 4.151 4.350 0.062 0.000 0.268 160 T C 1.767 176.461 174.700 -0.009 0.000 1.036 160 T CA 2.285 64.382 62.100 -0.005 0.000 1.147 160 T CB -1.270 67.608 68.868 0.016 0.000 0.862 160 T HN 0.637 nan 8.240 nan 0.000 0.446 161 D N 1.152 121.543 120.400 -0.015 0.000 2.117 161 D HA -0.035 4.642 4.640 0.062 0.000 0.197 161 D C 2.049 178.354 176.300 0.008 0.000 0.987 161 D CA 1.377 55.378 54.000 0.002 0.000 0.829 161 D CB -0.705 40.096 40.800 0.000 0.000 0.961 161 D HN 0.294 nan 8.370 nan 0.000 0.460 162 L N 0.343 121.543 121.223 -0.039 0.000 2.017 162 L HA 0.124 4.501 4.340 0.062 0.000 0.208 162 L C 2.923 179.803 176.870 0.017 0.000 1.073 162 L CA 2.444 57.261 54.840 -0.039 0.000 0.745 162 L CB -0.693 41.261 42.059 -0.174 0.000 0.894 162 L HN 0.287 nan 8.230 nan 0.000 0.432 163 A N -1.268 121.475 122.820 -0.127 0.000 1.933 163 A HA -0.262 4.095 4.320 0.062 0.000 0.218 163 A C 2.256 179.981 177.584 0.236 0.000 1.175 163 A CA 1.728 53.786 52.037 0.035 0.000 0.628 163 A CB -0.652 18.320 19.000 -0.046 0.000 0.814 163 A HN 0.586 nan 8.150 nan 0.000 0.444 164 Q N -0.271 119.609 119.800 0.133 0.000 2.079 164 Q HA -0.086 4.291 4.340 0.062 0.000 0.200 164 Q C 2.205 178.281 176.000 0.127 0.000 0.974 164 Q CA 2.832 58.703 55.803 0.114 0.000 0.840 164 Q CB -0.573 28.199 28.738 0.057 0.000 0.898 164 Q HN 0.591 nan 8.270 nan 0.000 0.430 165 K N -0.071 120.411 120.400 0.135 0.000 2.063 165 K HA -0.172 4.185 4.320 0.062 0.000 0.208 165 K C 1.893 178.601 176.600 0.179 0.000 1.048 165 K CA 1.553 57.917 56.287 0.129 0.000 0.928 165 K CB -1.408 31.166 32.500 0.123 0.000 0.713 165 K HN 0.436 nan 8.250 nan 0.000 0.442 166 F N 1.298 121.335 119.950 0.144 0.000 2.102 166 F HA 0.027 4.588 4.527 0.057 0.000 0.298 166 F C 2.671 178.584 175.800 0.188 0.000 1.105 166 F CA 1.360 59.469 58.000 0.182 0.000 1.239 166 F CB -0.411 38.750 39.000 0.270 0.000 0.991 166 F HN 0.254 nan 8.300 nan 0.000 0.474 167 A N 0.146 123.106 122.820 0.233 0.000 1.908 167 A HA -0.216 4.141 4.320 0.062 0.000 0.218 167 A C 1.963 179.555 177.584 0.013 0.000 1.181 167 A CA 2.069 54.173 52.037 0.113 0.000 0.627 167 A CB -1.097 18.000 19.000 0.162 0.000 0.818 167 A HN 0.453 nan 8.150 nan 0.000 0.445 168 D N -0.421 119.988 120.400 0.016 0.000 2.123 168 D HA -0.104 4.573 4.640 0.062 0.000 0.196 168 D C 1.997 178.251 176.300 -0.078 0.000 0.992 168 D CA 1.882 55.871 54.000 -0.018 0.000 0.833 168 D CB -0.821 39.978 40.800 -0.002 0.000 0.954 168 D HN 0.420 nan 8.370 nan 0.000 0.455 169 T N -0.080 114.388 114.554 -0.143 0.000 2.833 169 T HA -0.136 4.251 4.350 0.062 0.000 0.269 169 T C 1.320 175.769 174.700 -0.419 0.000 1.054 169 T CA 0.940 62.874 62.100 -0.277 0.000 1.135 169 T CB -0.165 68.493 68.868 -0.351 0.000 0.869 169 T HN 0.368 nan 8.240 nan 0.000 0.466 170 H N 0.579 119.474 119.070 -0.292 0.000 2.517 170 H HA 0.328 4.923 4.556 0.065 0.000 0.282 170 H C 0.678 175.938 175.328 -0.113 0.000 1.023 170 H CA -0.037 55.865 56.048 -0.244 0.000 1.169 170 H CB 0.160 29.696 29.762 -0.378 0.000 1.454 170 H HN 0.193 nan 8.280 nan 0.000 0.556 171 S N 0.905 116.598 115.700 -0.011 0.000 3.614 171 S HA -0.195 4.312 4.470 0.062 0.000 0.360 171 S C 0.287 174.919 174.600 0.053 0.000 1.023 171 S CA 0.543 58.752 58.200 0.015 0.000 1.114 171 S CB -1.485 61.722 63.200 0.013 0.000 0.907 171 S HN 0.433 nan 8.310 nan 0.000 0.470 172 M N 1.117 120.755 119.600 0.063 0.000 2.535 172 M HA 0.473 4.990 4.480 0.062 0.000 0.314 172 M C -2.475 173.855 176.300 0.050 0.000 1.153 172 M CA -2.189 53.166 55.300 0.093 0.000 0.924 172 M CB 1.850 34.540 32.600 0.149 0.000 1.710 172 M HN -0.154 nan 8.290 nan 0.000 0.451 173 P HA 0.261 nan 4.420 nan 0.000 0.274 173 P C -1.393 175.795 177.300 -0.187 0.000 1.231 173 P CA -0.493 62.529 63.100 -0.129 0.000 0.790 173 P CB 0.766 32.363 31.700 -0.172 0.000 0.951 174 L N 2.650 123.670 121.223 -0.340 0.000 2.329 174 L HA 0.604 4.981 4.340 0.062 0.000 0.279 174 L C -1.346 175.193 176.870 -0.552 0.000 1.014 174 L CA -0.397 54.318 54.840 -0.208 0.000 0.814 174 L CB 0.569 42.631 42.059 0.004 0.000 1.257 174 L HN 0.141 nan 8.230 nan 0.000 0.424 175 F N 2.255 122.261 119.950 0.092 0.000 2.540 175 F HA 0.542 5.105 4.527 0.059 0.000 0.317 175 F C -0.088 175.763 175.800 0.085 0.000 1.104 175 F CA -0.601 57.433 58.000 0.057 0.000 0.913 175 F CB 1.933 40.858 39.000 -0.125 0.000 1.170 175 F HN 0.406 nan 8.300 nan 0.000 0.450 176 E N 1.465 121.865 120.200 0.333 0.000 2.158 176 E HA 0.547 4.934 4.350 0.062 0.000 0.271 176 E C -0.600 176.180 176.600 0.300 0.000 0.911 176 E CA -0.507 56.021 56.400 0.212 0.000 0.767 176 E CB 2.442 32.231 29.700 0.149 0.000 1.120 176 E HN 0.616 nan 8.360 nan 0.000 0.405 177 T N 0.804 115.468 114.554 0.182 0.000 2.647 177 T HA 0.495 4.882 4.350 0.062 0.000 0.295 177 T C -1.596 173.167 174.700 0.105 0.000 1.126 177 T CA -0.581 61.648 62.100 0.215 0.000 1.040 177 T CB 1.796 70.765 68.868 0.168 0.000 1.472 177 T HN 0.274 nan 8.240 nan 0.000 0.500 178 S N -0.112 115.654 115.700 0.109 0.000 2.668 178 S HA 0.634 5.141 4.470 0.062 0.000 0.277 178 S C 0.864 175.536 174.600 0.120 0.000 1.170 178 S CA 0.124 58.373 58.200 0.082 0.000 0.994 178 S CB 0.978 64.201 63.200 0.038 0.000 1.051 178 S HN 0.999 nan 8.310 nan 0.000 0.484 179 A N 4.687 127.610 122.820 0.172 0.000 1.969 179 A HA 0.032 4.389 4.320 0.062 0.000 0.218 179 A C 1.933 179.701 177.584 0.306 0.000 1.169 179 A CA 1.509 53.718 52.037 0.285 0.000 0.635 179 A CB -0.351 18.874 19.000 0.375 0.000 0.810 179 A HN 0.808 nan 8.150 nan 0.000 0.445 180 K N -1.595 118.827 120.400 0.037 0.000 2.128 180 K HA -0.014 4.343 4.320 0.062 0.000 0.202 180 K C 1.629 178.102 176.600 -0.211 0.000 1.050 180 K CA 1.265 57.285 56.287 -0.444 0.000 0.966 180 K CB -0.044 31.974 32.500 -0.803 0.000 0.759 180 K HN 0.542 nan 8.250 nan 0.000 0.454 181 N N -1.104 117.539 118.700 -0.094 0.000 2.075 181 N HA 0.120 4.897 4.740 0.062 0.000 0.226 181 N C -0.648 174.858 175.510 -0.007 0.000 1.343 181 N CA 0.244 53.258 53.050 -0.059 0.000 0.881 181 N CB -0.117 38.323 38.487 -0.078 0.000 1.100 181 N HN 0.215 nan 8.380 nan 0.000 0.495 182 P HA 0.117 nan 4.420 nan 0.000 0.231 182 P C 1.720 179.058 177.300 0.063 0.000 1.168 182 P CA 2.138 65.265 63.100 0.046 0.000 0.779 182 P CB -0.917 30.833 31.700 0.083 0.000 0.844 183 N N 0.264 119.007 118.700 0.072 0.000 2.089 183 N HA -0.325 4.452 4.740 0.062 0.000 0.198 183 N C 1.913 177.452 175.510 0.049 0.000 1.017 183 N CA 2.770 55.864 53.050 0.072 0.000 0.880 183 N CB -2.085 36.440 38.487 0.062 0.000 1.042 183 N HN 0.538 nan 8.380 nan 0.000 0.446 184 D N -1.498 118.919 120.400 0.028 0.000 2.403 184 D HA 0.161 4.838 4.640 0.062 0.000 0.227 184 D C 1.498 177.803 176.300 0.009 0.000 0.995 184 D CA 1.455 55.464 54.000 0.015 0.000 0.928 184 D CB -1.646 39.156 40.800 0.004 0.000 0.887 184 D HN 1.056 nan 8.370 nan 0.000 0.529 185 N N -1.250 117.457 118.700 0.012 0.000 2.234 185 N HA 0.437 5.214 4.740 0.062 0.000 0.227 185 N C 0.924 176.438 175.510 0.007 0.000 1.151 185 N CA 1.364 54.405 53.050 -0.016 0.000 0.865 185 N CB -0.553 37.899 38.487 -0.058 0.000 1.066 185 N HN 1.075 nan 8.380 nan 0.000 0.515 186 D N -0.978 119.458 120.400 0.061 0.000 2.746 186 D HA -0.213 4.464 4.640 0.062 0.000 0.241 186 D C 0.280 176.708 176.300 0.213 0.000 1.140 186 D CA 1.248 55.309 54.000 0.102 0.000 0.707 186 D CB -2.925 37.921 40.800 0.076 0.000 1.034 186 D HN 0.896 nan 8.370 nan 0.000 0.423 187 H N -2.003 117.090 119.070 0.040 0.000 2.176 187 H HA 0.174 4.767 4.556 0.063 0.000 0.228 187 H C 2.459 177.795 175.328 0.013 0.000 0.879 187 H CA 0.772 56.837 56.048 0.028 0.000 1.027 187 H CB 0.903 30.689 29.762 0.040 0.000 1.356 187 H HN 0.344 nan 8.280 nan 0.000 0.425 188 V N 1.553 121.535 119.914 0.114 0.000 2.295 188 V HA -0.206 3.951 4.120 0.062 0.000 0.246 188 V C 2.096 178.324 176.094 0.225 0.000 1.049 188 V CA 1.876 64.248 62.300 0.119 0.000 1.024 188 V CB -0.418 31.542 31.823 0.228 0.000 0.648 188 V HN 0.402 nan 8.190 nan 0.000 0.447 189 E N 0.050 120.412 120.200 0.271 0.000 2.070 189 E HA -0.271 4.116 4.350 0.062 0.000 0.197 189 E C 2.328 179.074 176.600 0.243 0.000 1.004 189 E CA 1.515 58.141 56.400 0.377 0.000 0.805 189 E CB -0.281 29.534 29.700 0.192 0.000 0.744 189 E HN 0.584 nan 8.360 nan 0.000 0.451 190 A N 0.852 123.713 122.820 0.068 0.000 1.933 190 A HA -0.183 4.174 4.320 0.062 0.000 0.218 190 A C 2.112 179.567 177.584 -0.215 0.000 1.175 190 A CA 1.128 53.144 52.037 -0.035 0.000 0.628 190 A CB -0.542 18.444 19.000 -0.024 0.000 0.814 190 A HN 0.191 nan 8.150 nan 0.000 0.444 191 I N -1.974 118.347 120.570 -0.416 0.000 2.179 191 I HA -0.244 3.963 4.170 0.062 0.000 0.242 191 I C 2.264 177.993 176.117 -0.647 0.000 1.088 191 I CA 1.475 62.284 61.300 -0.818 0.000 1.357 191 I CB -0.311 37.070 38.000 -1.032 0.000 1.051 191 I HN 0.351 nan 8.210 nan 0.000 0.409 192 F N -0.681 119.031 119.950 -0.397 0.000 2.187 192 F HA -0.152 4.409 4.527 0.057 0.000 0.295 192 F C 2.537 178.137 175.800 -0.333 0.000 1.091 192 F CA 0.750 58.447 58.000 -0.505 0.000 1.308 192 F CB -0.317 37.982 39.000 -1.169 0.000 1.030 192 F HN -0.055 nan 8.300 nan 0.000 0.487 193 M N -0.084 119.535 119.600 0.031 0.000 2.080 193 M HA -0.195 4.322 4.480 0.062 0.000 0.260 193 M C 2.216 178.487 176.300 -0.049 0.000 1.068 193 M CA 1.809 57.148 55.300 0.066 0.000 1.109 193 M CB -1.718 30.955 32.600 0.122 0.000 1.342 193 M HN 0.063 nan 8.290 nan 0.000 0.405 194 T N 1.340 115.845 114.554 -0.082 0.000 2.803 194 T HA -0.107 4.280 4.350 0.062 0.000 0.269 194 T C 2.000 176.651 174.700 -0.082 0.000 1.052 194 T CA 0.940 62.993 62.100 -0.078 0.000 1.136 194 T CB -0.281 68.538 68.868 -0.082 0.000 0.864 194 T HN 0.321 nan 8.240 nan 0.000 0.467 195 L N 0.348 121.514 121.223 -0.095 0.000 2.083 195 L HA 0.019 4.396 4.340 0.062 0.000 0.209 195 L C 1.842 178.573 176.870 -0.231 0.000 1.083 195 L CA 0.370 55.189 54.840 -0.036 0.000 0.752 195 L CB -0.666 41.447 42.059 0.090 0.000 0.899 195 L HN 0.240 nan 8.230 nan 0.000 0.433 196 A N 0.000 122.559 122.820 -0.435 0.000 2.254 196 A HA 0.000 4.357 4.320 0.062 0.000 0.244 196 A CA 0.000 51.541 52.037 -0.827 0.000 0.836 196 A CB 0.000 18.650 19.000 -0.583 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486