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 2qjp_1_C DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcVPIG GVSGDFGGWF CPcHGSHYDS DATA SEQUENCE AGRIRKGPAP ENLPIPLAKF IDETTIQLG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 9 G C 0.000 174.880 174.900 -0.034 0.000 0.946 9 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 10 T N 0.758 115.296 114.554 -0.026 0.000 3.235 10 T HA 0.187 4.536 4.350 -0.001 0.000 0.251 10 T C 1.777 176.502 174.700 0.042 0.000 1.060 10 T CA 0.770 62.859 62.100 -0.017 0.000 0.949 10 T CB -0.330 68.523 68.868 -0.023 0.000 1.020 10 T HN 0.335 nan 8.240 nan 0.000 0.564 11 R N 0.315 120.843 120.500 0.046 0.000 2.161 11 R HA 0.162 4.502 4.340 -0.001 0.000 0.213 11 R C 2.362 178.782 176.300 0.201 0.000 1.055 11 R CA 0.562 56.740 56.100 0.129 0.000 0.996 11 R CB -0.031 30.311 30.300 0.071 0.000 0.901 11 R HN 0.265 nan 8.270 nan 0.000 0.456 12 R N 0.019 120.553 120.500 0.055 0.000 2.112 12 R HA -0.071 4.268 4.340 -0.001 0.000 0.216 12 R C 1.112 177.273 176.300 -0.232 0.000 1.080 12 R CA 1.491 57.577 56.100 -0.024 0.000 0.996 12 R CB -0.062 30.192 30.300 -0.078 0.000 0.902 12 R HN 0.095 nan 8.270 nan 0.000 0.449 13 D N -0.470 119.786 120.400 -0.241 0.000 2.347 13 D HA -0.123 4.516 4.640 -0.001 0.000 0.215 13 D C 1.363 177.640 176.300 -0.038 0.000 0.976 13 D CA 0.507 54.315 54.000 -0.320 0.000 0.884 13 D CB 0.078 40.757 40.800 -0.203 0.000 0.915 13 D HN 0.291 nan 8.370 nan 0.000 0.526 14 F N 0.023 119.946 119.950 -0.044 0.000 2.220 14 F HA 0.070 4.596 4.527 -0.001 0.000 0.290 14 F C 1.696 177.593 175.800 0.163 0.000 1.080 14 F CA 0.295 58.322 58.000 0.044 0.000 1.318 14 F CB -0.605 38.405 39.000 0.016 0.000 1.063 14 F HN -0.043 nan 8.300 nan 0.000 0.498 15 L N 0.226 121.342 121.223 -0.178 0.000 2.051 15 L HA -0.268 4.071 4.340 -0.001 0.000 0.214 15 L C 2.205 179.057 176.870 -0.029 0.000 1.076 15 L CA 1.979 56.706 54.840 -0.190 0.000 0.758 15 L CB -1.385 40.744 42.059 0.117 0.000 0.890 15 L HN 0.242 nan 8.230 nan 0.000 0.433 16 Y N -1.542 118.690 120.300 -0.114 0.000 2.128 16 Y HA -0.314 4.235 4.550 -0.001 0.000 0.284 16 Y C 2.592 178.458 175.900 -0.058 0.000 1.154 16 Y CA 1.701 59.767 58.100 -0.057 0.000 1.149 16 Y CB -1.375 37.085 38.460 0.000 0.000 0.976 16 Y HN 0.359 nan 8.280 nan 0.000 0.505 17 Y N 0.043 120.323 120.300 -0.034 0.000 2.163 17 Y HA -0.140 4.409 4.550 -0.001 0.000 0.288 17 Y C 2.479 178.266 175.900 -0.189 0.000 1.136 17 Y CA 1.537 59.581 58.100 -0.092 0.000 1.147 17 Y CB -0.678 37.741 38.460 -0.069 0.000 0.987 17 Y HN 0.020 nan 8.280 nan 0.000 0.509 18 A N -0.804 121.830 122.820 -0.310 0.000 1.940 18 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 18 A C 2.206 179.646 177.584 -0.239 0.000 1.176 18 A CA 2.282 54.099 52.037 -0.367 0.000 0.631 18 A CB -1.277 17.358 19.000 -0.607 0.000 0.814 18 A HN 0.529 nan 8.150 nan 0.000 0.446 19 T N -0.137 114.303 114.554 -0.190 0.000 2.643 19 T HA 0.097 4.446 4.350 -0.001 0.000 0.256 19 T C 2.339 176.957 174.700 -0.137 0.000 1.061 19 T CA 1.569 63.589 62.100 -0.133 0.000 1.163 19 T CB -0.609 68.195 68.868 -0.108 0.000 0.865 19 T HN 0.596 nan 8.240 nan 0.000 0.407 20 A N 1.309 124.050 122.820 -0.131 0.000 1.958 20 A HA -0.074 4.245 4.320 -0.001 0.000 0.221 20 A C 2.512 180.002 177.584 -0.156 0.000 1.178 20 A CA 2.295 54.259 52.037 -0.123 0.000 0.642 20 A CB -1.450 17.500 19.000 -0.083 0.000 0.816 20 A HN 0.550 nan 8.150 nan 0.000 0.453 21 G N -0.977 107.676 108.800 -0.246 0.000 2.404 21 G HA2 0.058 4.017 3.960 -0.001 0.000 0.215 21 G HA3 0.058 4.017 3.960 -0.001 0.000 0.215 21 G C 1.771 176.569 174.900 -0.170 0.000 1.174 21 G CA 1.352 46.288 45.100 -0.273 0.000 0.780 21 G HN 0.861 nan 8.290 nan 0.000 0.537 22 A N 0.955 123.686 122.820 -0.148 0.000 1.908 22 A HA 0.130 4.449 4.320 -0.001 0.000 0.218 22 A C 2.653 180.191 177.584 -0.076 0.000 1.181 22 A CA 2.177 54.157 52.037 -0.095 0.000 0.627 22 A CB -1.121 17.831 19.000 -0.080 0.000 0.818 22 A HN 0.523 nan 8.150 nan 0.000 0.445 23 G N -0.406 108.344 108.800 -0.083 0.000 2.552 23 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.216 23 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.216 23 G C 1.837 176.703 174.900 -0.056 0.000 1.240 23 G CA 1.824 46.885 45.100 -0.065 0.000 0.796 23 G HN 0.939 nan 8.290 nan 0.000 0.568 24 A N -0.209 122.572 122.820 -0.066 0.000 1.958 24 A HA -0.066 4.253 4.320 -0.001 0.000 0.221 24 A C 2.626 180.184 177.584 -0.043 0.000 1.178 24 A CA 2.281 54.287 52.037 -0.053 0.000 0.642 24 A CB -0.759 18.202 19.000 -0.065 0.000 0.816 24 A HN 0.346 nan 8.150 nan 0.000 0.453 25 V N -0.496 119.386 119.914 -0.052 0.000 2.295 25 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 25 V C 3.056 179.139 176.094 -0.019 0.000 1.049 25 V CA 2.063 64.339 62.300 -0.039 0.000 1.024 25 V CB -1.286 30.510 31.823 -0.045 0.000 0.648 25 V HN 0.660 nan 8.190 nan 0.000 0.447 26 A N -0.190 122.617 122.820 -0.021 0.000 1.858 26 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 26 A C 2.386 179.971 177.584 0.001 0.000 1.190 26 A CA 2.510 54.541 52.037 -0.009 0.000 0.617 26 A CB -1.211 17.779 19.000 -0.016 0.000 0.827 26 A HN 0.493 nan 8.150 nan 0.000 0.443 27 T N -0.182 114.367 114.554 -0.007 0.000 2.760 27 T HA -0.147 4.202 4.350 -0.001 0.000 0.269 27 T C 1.769 176.480 174.700 0.018 0.000 1.047 27 T CA 1.672 63.772 62.100 -0.001 0.000 1.139 27 T CB -0.511 68.351 68.868 -0.010 0.000 0.855 27 T HN 0.620 nan 8.240 nan 0.000 0.471 28 G N 0.454 109.267 108.800 0.022 0.000 2.426 28 G HA2 0.195 4.154 3.960 -0.001 0.000 0.214 28 G HA3 0.195 4.154 3.960 -0.001 0.000 0.214 28 G C 1.786 176.741 174.900 0.091 0.000 1.156 28 G CA 0.587 45.716 45.100 0.049 0.000 0.802 28 G HN 0.566 nan 8.290 nan 0.000 0.534 29 A N 1.039 123.899 122.820 0.067 0.000 2.019 29 A HA 0.339 4.659 4.320 -0.001 0.000 0.219 29 A C 2.666 180.305 177.584 0.091 0.000 1.164 29 A CA 2.058 54.149 52.037 0.091 0.000 0.644 29 A CB -0.462 18.569 19.000 0.052 0.000 0.805 29 A HN 0.603 nan 8.150 nan 0.000 0.449 30 A N -0.630 122.224 122.820 0.057 0.000 1.855 30 A HA 0.105 4.424 4.320 -0.001 0.000 0.213 30 A C 2.198 179.803 177.584 0.036 0.000 1.195 30 A CA 1.485 53.542 52.037 0.032 0.000 0.610 30 A CB -0.924 18.085 19.000 0.014 0.000 0.837 30 A HN 0.322 nan 8.150 nan 0.000 0.444 31 V N -0.702 119.246 119.914 0.058 0.000 2.261 31 V HA -0.296 3.824 4.120 -0.001 0.000 0.246 31 V C 2.268 178.421 176.094 0.099 0.000 1.047 31 V CA 1.889 64.227 62.300 0.063 0.000 1.015 31 V CB -1.110 30.758 31.823 0.074 0.000 0.642 31 V HN 0.834 nan 8.190 nan 0.000 0.446 32 W N 2.667 123.956 121.300 -0.018 0.000 2.290 32 W HA -0.213 4.446 4.660 -0.002 0.000 0.318 32 W C -0.378 176.130 176.519 -0.017 0.000 1.248 32 W CA 2.399 59.734 57.345 -0.017 0.000 1.263 32 W CB -1.450 28.000 29.460 -0.017 0.000 1.147 32 W HN 0.328 nan 8.180 nan 0.000 0.494 33 P HA -0.171 nan 4.420 nan 0.000 0.221 33 P C 1.976 179.063 177.300 -0.355 0.000 1.150 33 P CA 1.486 64.292 63.100 -0.491 0.000 0.800 33 P CB -0.417 31.148 31.700 -0.224 0.000 0.787 34 L N -0.846 120.250 121.223 -0.210 0.000 2.083 34 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 34 L C 2.791 179.546 176.870 -0.192 0.000 1.083 34 L CA 1.365 56.114 54.840 -0.152 0.000 0.752 34 L CB -0.693 41.317 42.059 -0.082 0.000 0.899 34 L HN -0.113 nan 8.230 nan 0.000 0.433 35 I N -0.461 119.968 120.570 -0.235 0.000 2.233 35 I HA -0.284 3.885 4.170 -0.001 0.000 0.243 35 I C 2.341 178.212 176.117 -0.410 0.000 1.093 35 I CA 1.292 62.452 61.300 -0.235 0.000 1.380 35 I CB -0.404 37.535 38.000 -0.101 0.000 1.067 35 I HN 0.381 nan 8.210 nan 0.000 0.413 36 N N 1.077 119.281 118.700 -0.826 0.000 2.364 36 N HA -0.232 4.507 4.740 -0.001 0.000 0.183 36 N C 1.806 177.061 175.510 -0.425 0.000 1.022 36 N CA 0.977 53.510 53.050 -0.861 0.000 0.883 36 N CB 0.178 37.792 38.487 -1.455 0.000 0.965 36 N HN 0.460 nan 8.380 nan 0.000 0.438 37 Q N 0.076 119.678 119.800 -0.329 0.000 2.226 37 Q HA -0.077 4.262 4.340 -0.001 0.000 0.204 37 Q C 1.592 177.502 176.000 -0.150 0.000 0.975 37 Q CA 1.375 57.058 55.803 -0.201 0.000 0.866 37 Q CB -0.425 28.218 28.738 -0.159 0.000 0.915 37 Q HN 0.387 nan 8.270 nan 0.000 0.440 38 M N 0.274 119.782 119.600 -0.152 0.000 2.595 38 M HA 0.076 4.555 4.480 -0.001 0.000 0.248 38 M C -0.313 175.934 176.300 -0.090 0.000 1.119 38 M CA 0.076 55.312 55.300 -0.105 0.000 1.079 38 M CB -0.022 32.523 32.600 -0.091 0.000 1.472 38 M HN 0.249 nan 8.290 nan 0.000 0.501 39 N N 0.633 119.271 118.700 -0.104 0.000 2.513 39 N HA 0.172 4.911 4.740 -0.001 0.000 0.274 39 N C -2.411 173.064 175.510 -0.057 0.000 1.189 39 N CA -1.344 51.667 53.050 -0.066 0.000 0.975 39 N CB 0.428 38.886 38.487 -0.048 0.000 1.157 39 N HN -0.145 nan 8.380 nan 0.000 0.465 40 P HA -0.129 nan 4.420 nan 0.000 0.257 40 P C -0.615 176.661 177.300 -0.040 0.000 1.144 40 P CA 0.373 63.447 63.100 -0.043 0.000 0.761 40 P CB 0.195 31.871 31.700 -0.040 0.000 0.734 41 S N 2.646 118.322 115.700 -0.042 0.000 2.632 41 S HA 0.445 4.914 4.470 -0.001 0.000 0.267 41 S C 1.584 176.167 174.600 -0.029 0.000 1.276 41 S CA -0.211 57.967 58.200 -0.038 0.000 0.998 41 S CB 1.030 64.207 63.200 -0.039 0.000 0.953 41 S HN 0.471 nan 8.310 nan 0.000 0.547 42 A N 1.159 123.965 122.820 -0.024 0.000 2.042 42 A HA -0.199 4.120 4.320 -0.001 0.000 0.222 42 A C 1.861 179.435 177.584 -0.017 0.000 1.167 42 A CA 1.895 53.922 52.037 -0.018 0.000 0.649 42 A CB -1.087 17.905 19.000 -0.014 0.000 0.809 42 A HN 0.978 nan 8.150 nan 0.000 0.457 43 D N -0.625 119.763 120.400 -0.020 0.000 2.289 43 D HA -0.037 4.602 4.640 -0.001 0.000 0.207 43 D C 1.681 177.967 176.300 -0.024 0.000 0.966 43 D CA 1.230 55.219 54.000 -0.018 0.000 0.868 43 D CB -0.505 40.284 40.800 -0.018 0.000 0.943 43 D HN 0.298 nan 8.370 nan 0.000 0.514 44 V N 1.152 121.048 119.914 -0.030 0.000 2.331 44 V HA -0.164 3.955 4.120 -0.001 0.000 0.242 44 V C 2.399 178.467 176.094 -0.043 0.000 1.034 44 V CA 1.006 63.282 62.300 -0.040 0.000 1.027 44 V CB -0.554 31.242 31.823 -0.045 0.000 0.667 44 V HN 0.099 nan 8.190 nan 0.000 0.457 45 Q N 0.789 120.568 119.800 -0.035 0.000 2.585 45 Q HA -0.097 4.242 4.340 -0.001 0.000 0.219 45 Q C 1.413 177.397 176.000 -0.026 0.000 0.984 45 Q CA 1.099 56.884 55.803 -0.031 0.000 0.915 45 Q CB -0.672 28.054 28.738 -0.020 0.000 0.967 45 Q HN 0.615 nan 8.270 nan 0.000 0.530 46 A N 1.315 124.121 122.820 -0.025 0.000 3.077 46 A HA 0.235 4.554 4.320 -0.001 0.000 0.255 46 A C 0.098 177.669 177.584 -0.021 0.000 1.728 46 A CA -0.168 51.860 52.037 -0.015 0.000 1.383 46 A CB -0.797 18.197 19.000 -0.009 0.000 1.097 46 A HN 0.332 nan 8.150 nan 0.000 0.634 47 L N 1.616 122.821 121.223 -0.029 0.000 2.361 47 L HA 0.443 4.782 4.340 -0.001 0.000 0.278 47 L C 0.699 177.573 176.870 0.005 0.000 1.113 47 L CA -0.238 54.575 54.840 -0.044 0.000 0.849 47 L CB 0.888 42.914 42.059 -0.054 0.000 1.155 47 L HN 0.600 nan 8.230 nan 0.000 0.452 48 A N 3.270 126.109 122.820 0.031 0.000 3.322 48 A HA 0.774 5.093 4.320 -0.001 0.000 0.201 48 A C -0.199 177.494 177.584 0.181 0.000 1.668 48 A CA -0.397 51.698 52.037 0.096 0.000 0.861 48 A CB 0.953 20.017 19.000 0.106 0.000 1.769 48 A HN 0.575 nan 8.150 nan 0.000 0.578 49 S N 0.299 116.098 115.700 0.165 0.000 2.479 49 S HA 0.299 4.768 4.470 -0.001 0.000 0.169 49 S C -0.043 174.448 174.600 -0.183 0.000 1.181 49 S CA -0.372 57.856 58.200 0.047 0.000 1.169 49 S CB -0.078 63.075 63.200 -0.078 0.000 1.384 49 S HN 0.804 nan 8.310 nan 0.000 0.412 50 I N -0.664 119.846 120.570 -0.101 0.000 3.427 50 I HA 0.474 4.644 4.170 -0.001 0.000 0.272 50 I C -0.903 174.940 176.117 -0.456 0.000 1.285 50 I CA 0.298 61.531 61.300 -0.112 0.000 1.300 50 I CB 0.322 38.296 38.000 -0.043 0.000 1.378 50 I HN 0.262 nan 8.210 nan 0.000 0.634 51 F N 1.154 121.016 119.950 -0.145 0.000 2.576 51 F HA 0.675 5.201 4.527 -0.002 0.000 0.313 51 F C -0.435 175.258 175.800 -0.178 0.000 1.078 51 F CA -0.784 57.111 58.000 -0.175 0.000 0.921 51 F CB 2.031 40.952 39.000 -0.131 0.000 1.232 51 F HN 0.145 nan 8.300 nan 0.000 0.459 52 V N 1.129 121.004 119.914 -0.065 0.000 2.588 52 V HA 0.286 4.405 4.120 -0.001 0.000 0.304 52 V C -1.042 174.968 176.094 -0.140 0.000 1.042 52 V CA -0.882 61.351 62.300 -0.112 0.000 0.877 52 V CB 1.942 33.656 31.823 -0.181 0.000 0.996 52 V HN 0.728 nan 8.190 nan 0.000 0.425 53 D N 3.148 123.492 120.400 -0.093 0.000 2.308 53 D HA 0.381 5.020 4.640 -0.001 0.000 0.251 53 D C 0.377 176.611 176.300 -0.110 0.000 1.127 53 D CA 0.007 53.949 54.000 -0.096 0.000 0.876 53 D CB 1.786 42.556 40.800 -0.050 0.000 1.176 53 D HN 0.222 nan 8.370 nan 0.000 0.446 54 V N 2.706 122.532 119.914 -0.147 0.000 3.556 54 V HA -0.045 4.075 4.120 -0.001 0.000 0.287 54 V C 2.164 178.264 176.094 0.009 0.000 1.422 54 V CA 0.627 62.854 62.300 -0.121 0.000 1.038 54 V CB -0.267 31.327 31.823 -0.381 0.000 0.850 54 V HN 0.742 nan 8.190 nan 0.000 0.437 55 S N 2.329 118.033 115.700 0.006 0.000 2.421 55 S HA -0.317 4.152 4.470 -0.001 0.000 0.239 55 S C 2.063 176.713 174.600 0.085 0.000 1.054 55 S CA 2.225 60.459 58.200 0.057 0.000 1.035 55 S CB -0.800 62.418 63.200 0.030 0.000 0.840 55 S HN 0.747 nan 8.310 nan 0.000 0.475 56 S N 1.782 117.524 115.700 0.069 0.000 2.357 56 S HA 0.076 4.546 4.470 -0.001 0.000 0.221 56 S C 0.876 175.539 174.600 0.104 0.000 1.031 56 S CA 0.487 58.730 58.200 0.072 0.000 0.982 56 S CB -1.275 61.954 63.200 0.049 0.000 0.853 56 S HN 0.432 nan 8.310 nan 0.000 0.458 57 V N 3.716 123.717 119.914 0.145 0.000 2.546 57 V HA 0.006 4.125 4.120 -0.001 0.000 0.279 57 V C 0.472 176.676 176.094 0.184 0.000 0.968 57 V CA 0.341 62.756 62.300 0.192 0.000 1.157 57 V CB -1.426 30.588 31.823 0.319 0.000 0.938 57 V HN 0.404 nan 8.190 nan 0.000 0.464 58 E N 7.654 127.913 120.200 0.099 0.000 2.371 58 E HA 0.271 4.620 4.350 -0.001 0.000 0.257 58 E C -2.121 174.485 176.600 0.010 0.000 1.134 58 E CA -1.536 54.896 56.400 0.053 0.000 0.919 58 E CB 0.454 30.171 29.700 0.029 0.000 1.025 58 E HN 0.509 nan 8.360 nan 0.000 0.438 59 P HA 0.044 nan 4.420 nan 0.000 0.275 59 P C 0.272 177.534 177.300 -0.065 0.000 1.227 59 P CA 0.291 63.329 63.100 -0.104 0.000 0.781 59 P CB 0.965 32.588 31.700 -0.128 0.000 0.906 60 G N 1.000 109.760 108.800 -0.067 0.000 2.159 60 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.227 60 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.227 60 G C -0.265 174.615 174.900 -0.034 0.000 0.986 60 G CA -0.211 44.858 45.100 -0.052 0.000 0.651 60 G HN 0.540 nan 8.290 nan 0.000 0.523 61 V N 1.282 121.191 119.914 -0.009 0.000 2.459 61 V HA 0.636 4.755 4.120 -0.001 0.000 0.295 61 V C 0.381 176.508 176.094 0.055 0.000 1.029 61 V CA -0.523 61.787 62.300 0.018 0.000 0.874 61 V CB 1.783 33.629 31.823 0.037 0.000 0.985 61 V HN 0.482 nan 8.190 nan 0.000 0.438 62 Q N 3.238 123.062 119.800 0.040 0.000 2.235 62 Q HA 0.680 5.019 4.340 -0.001 0.000 0.256 62 Q C -1.795 174.241 176.000 0.060 0.000 0.951 62 Q CA -0.762 55.082 55.803 0.069 0.000 0.890 62 Q CB 1.897 30.643 28.738 0.014 0.000 1.279 62 Q HN 0.601 nan 8.270 nan 0.000 0.444 63 L N 2.399 123.681 121.223 0.097 0.000 2.349 63 L HA 0.446 4.785 4.340 -0.001 0.000 0.278 63 L C -1.013 175.928 176.870 0.118 0.000 0.996 63 L CA -0.022 54.871 54.840 0.089 0.000 0.825 63 L CB 2.293 44.407 42.059 0.092 0.000 1.243 63 L HN 0.669 nan 8.230 nan 0.000 0.412 64 T N 3.249 117.870 114.554 0.111 0.000 2.829 64 T HA 0.745 5.094 4.350 -0.001 0.000 0.282 64 T C -0.594 174.187 174.700 0.134 0.000 0.990 64 T CA -0.482 61.735 62.100 0.196 0.000 1.028 64 T CB 1.589 70.574 68.868 0.195 0.000 0.951 64 T HN 0.254 nan 8.240 nan 0.000 0.460 65 V N 2.698 122.690 119.914 0.130 0.000 2.841 65 V HA 0.467 4.586 4.120 -0.001 0.000 0.310 65 V C -0.119 176.038 176.094 0.105 0.000 1.090 65 V CA -1.125 61.220 62.300 0.076 0.000 0.930 65 V CB 2.439 34.263 31.823 0.001 0.000 1.014 65 V HN 0.783 nan 8.190 nan 0.000 0.425 66 K N 2.817 123.287 120.400 0.117 0.000 2.185 66 K HA 0.609 4.928 4.320 -0.001 0.000 0.271 66 K C -1.685 175.072 176.600 0.261 0.000 1.013 66 K CA -0.232 56.151 56.287 0.161 0.000 0.943 66 K CB 0.882 33.455 32.500 0.122 0.000 0.998 66 K HN 0.488 nan 8.250 nan 0.000 0.468 67 F N 5.079 125.076 119.950 0.077 0.000 2.688 67 F HA 0.178 4.704 4.527 -0.002 0.000 0.332 67 F C -0.538 175.390 175.800 0.213 0.000 1.131 67 F CA -0.611 57.443 58.000 0.090 0.000 1.113 67 F CB 0.406 39.393 39.000 -0.022 0.000 1.359 67 F HN 0.622 nan 8.300 nan 0.000 0.551 68 L N 5.878 126.904 121.223 -0.329 0.000 4.001 68 L HA -0.280 4.059 4.340 -0.001 0.000 0.413 68 L C 1.158 177.969 176.870 -0.100 0.000 1.185 68 L CA 1.161 55.835 54.840 -0.277 0.000 0.963 68 L CB -1.719 40.123 42.059 -0.361 0.000 1.976 68 L HN 1.455 nan 8.230 nan 0.000 0.939 69 G N -0.924 107.864 108.800 -0.020 0.000 2.184 69 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.264 69 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.264 69 G C 0.264 175.181 174.900 0.028 0.000 0.975 69 G CA 0.963 46.062 45.100 -0.001 0.000 0.642 69 G HN 0.491 nan 8.290 nan 0.000 0.536 70 K N 0.414 120.871 120.400 0.095 0.000 2.400 70 K HA 0.643 4.962 4.320 -0.001 0.000 0.246 70 K C -2.828 173.912 176.600 0.232 0.000 0.995 70 K CA -2.067 54.293 56.287 0.121 0.000 0.840 70 K CB 3.017 35.548 32.500 0.052 0.000 1.293 70 K HN 0.048 nan 8.250 nan 0.000 0.445 71 P HA 0.416 nan 4.420 nan 0.000 0.282 71 P C -0.853 176.492 177.300 0.075 0.000 1.259 71 P CA -0.457 62.733 63.100 0.151 0.000 0.826 71 P CB 1.184 32.983 31.700 0.166 0.000 1.064 72 I N 1.615 122.187 120.570 0.003 0.000 2.500 72 I HA 0.267 4.436 4.170 -0.001 0.000 0.286 72 I C -0.423 175.708 176.117 0.024 0.000 1.063 72 I CA -0.845 60.338 61.300 -0.195 0.000 1.062 72 I CB 1.150 38.913 38.000 -0.395 0.000 1.223 72 I HN 0.103 nan 8.210 nan 0.000 0.435 73 F N 6.768 126.657 119.950 -0.100 0.000 2.389 73 F HA 0.466 4.992 4.527 -0.001 0.000 0.337 73 F C 0.478 176.254 175.800 -0.040 0.000 1.112 73 F CA -1.065 56.911 58.000 -0.041 0.000 1.192 73 F CB 0.640 39.608 39.000 -0.052 0.000 1.185 73 F HN 0.167 nan 8.300 nan 0.000 0.552 74 I N 3.179 123.894 120.570 0.242 0.000 2.595 74 I HA 0.239 4.408 4.170 -0.001 0.000 0.276 74 I C -0.402 175.881 176.117 0.276 0.000 1.109 74 I CA -0.375 61.044 61.300 0.199 0.000 1.084 74 I CB 1.234 39.293 38.000 0.098 0.000 1.206 74 I HN 0.491 nan 8.210 nan 0.000 0.486 75 R N 5.426 126.110 120.500 0.307 0.000 2.346 75 R HA 0.494 4.833 4.340 -0.001 0.000 0.311 75 R C -0.390 176.028 176.300 0.197 0.000 0.983 75 R CA -0.706 55.553 56.100 0.265 0.000 0.880 75 R CB 1.541 32.036 30.300 0.325 0.000 1.100 75 R HN 0.504 nan 8.270 nan 0.000 0.453 76 R N 4.742 125.267 120.500 0.042 0.000 2.205 76 R HA 0.199 4.538 4.340 -0.001 0.000 0.342 76 R C -0.373 175.798 176.300 -0.214 0.000 1.058 76 R CA -0.402 55.481 56.100 -0.362 0.000 0.904 76 R CB 0.512 30.496 30.300 -0.527 0.000 1.089 76 R HN 0.620 nan 8.270 nan 0.000 0.471 77 R N 1.417 121.803 120.500 -0.190 0.000 2.679 77 R HA 0.112 4.451 4.340 -0.001 0.000 0.269 77 R C 0.452 176.678 176.300 -0.124 0.000 1.076 77 R CA -0.059 55.983 56.100 -0.098 0.000 1.160 77 R CB 0.649 30.930 30.300 -0.032 0.000 1.054 77 R HN 0.618 nan 8.270 nan 0.000 0.507 78 T N -2.393 112.115 114.554 -0.077 0.000 2.862 78 T HA 0.140 4.489 4.350 -0.001 0.000 0.276 78 T C 1.079 175.747 174.700 -0.054 0.000 0.974 78 T CA -0.902 61.156 62.100 -0.070 0.000 0.966 78 T CB 1.221 70.057 68.868 -0.054 0.000 1.072 78 T HN 0.539 nan 8.240 nan 0.000 0.538 79 E N 0.471 120.643 120.200 -0.046 0.000 2.049 79 E HA -0.199 4.150 4.350 -0.001 0.000 0.198 79 E C 2.500 179.088 176.600 -0.020 0.000 1.007 79 E CA 1.337 57.718 56.400 -0.033 0.000 0.809 79 E CB -0.560 29.124 29.700 -0.027 0.000 0.749 79 E HN 0.780 nan 8.360 nan 0.000 0.450 80 A N 2.062 124.871 122.820 -0.020 0.000 1.903 80 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 80 A C 1.830 179.414 177.584 0.001 0.000 1.191 80 A CA 2.142 54.172 52.037 -0.011 0.000 0.638 80 A CB -0.611 18.378 19.000 -0.018 0.000 0.823 80 A HN 0.162 nan 8.150 nan 0.000 0.451 81 D N -0.092 120.305 120.400 -0.004 0.000 2.123 81 D HA -0.133 4.506 4.640 -0.001 0.000 0.196 81 D C 1.891 178.213 176.300 0.037 0.000 0.992 81 D CA 1.500 55.511 54.000 0.019 0.000 0.833 81 D CB -0.362 40.447 40.800 0.014 0.000 0.954 81 D HN 0.584 nan 8.370 nan 0.000 0.455 82 I N 0.711 121.290 120.570 0.015 0.000 2.439 82 I HA -0.202 3.968 4.170 -0.001 0.000 0.251 82 I C 2.412 178.544 176.117 0.024 0.000 1.139 82 I CA 0.659 61.971 61.300 0.019 0.000 1.438 82 I CB -0.165 37.831 38.000 -0.006 0.000 1.085 82 I HN -0.063 nan 8.210 nan 0.000 0.427 83 E N 1.983 122.193 120.200 0.017 0.000 2.001 83 E HA -0.231 4.119 4.350 -0.001 0.000 0.195 83 E C 2.057 178.676 176.600 0.033 0.000 1.002 83 E CA 1.726 58.137 56.400 0.019 0.000 0.819 83 E CB -0.299 29.407 29.700 0.011 0.000 0.769 83 E HN 0.179 nan 8.360 nan 0.000 0.454 84 L N 0.873 122.120 121.223 0.040 0.000 2.043 84 L HA -0.098 4.241 4.340 -0.001 0.000 0.212 84 L C 2.460 179.374 176.870 0.074 0.000 1.075 84 L CA 2.138 57.014 54.840 0.060 0.000 0.752 84 L CB -1.338 40.763 42.059 0.071 0.000 0.891 84 L HN 0.418 nan 8.230 nan 0.000 0.432 85 G N -0.853 107.992 108.800 0.076 0.000 2.480 85 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.216 85 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.216 85 G C 1.863 176.801 174.900 0.064 0.000 1.200 85 G CA 0.890 46.041 45.100 0.084 0.000 0.782 85 G HN 0.300 nan 8.290 nan 0.000 0.554 86 R N 0.505 121.034 120.500 0.050 0.000 2.115 86 R HA -0.013 4.326 4.340 -0.001 0.000 0.230 86 R C 2.879 179.201 176.300 0.037 0.000 1.111 86 R CA 1.209 57.332 56.100 0.039 0.000 0.976 86 R CB -0.187 30.131 30.300 0.030 0.000 0.870 86 R HN 0.489 nan 8.270 nan 0.000 0.445 87 S N -0.266 115.458 115.700 0.040 0.000 2.603 87 S HA 0.026 4.495 4.470 -0.001 0.000 0.229 87 S C 0.668 175.294 174.600 0.043 0.000 0.972 87 S CA -0.170 58.053 58.200 0.038 0.000 0.935 87 S CB -0.022 63.201 63.200 0.038 0.000 0.769 87 S HN -0.076 nan 8.310 nan 0.000 0.536 88 V N 1.793 121.736 119.914 0.048 0.000 2.644 88 V HA 0.337 4.456 4.120 -0.001 0.000 0.295 88 V C 0.035 176.149 176.094 0.033 0.000 1.053 88 V CA -0.664 61.664 62.300 0.046 0.000 0.987 88 V CB 1.549 33.403 31.823 0.051 0.000 1.006 88 V HN 0.448 nan 8.190 nan 0.000 0.472 89 Q N 1.982 121.799 119.800 0.028 0.000 2.325 89 Q HA 0.276 4.615 4.340 -0.001 0.000 0.262 89 Q C 0.696 176.705 176.000 0.014 0.000 0.968 89 Q CA -0.762 55.053 55.803 0.021 0.000 0.877 89 Q CB 1.851 30.601 28.738 0.019 0.000 1.253 89 Q HN 0.652 nan 8.270 nan 0.000 0.448 90 L N 3.344 124.575 121.223 0.014 0.000 2.149 90 L HA -0.270 4.069 4.340 -0.001 0.000 0.223 90 L C 1.748 178.621 176.870 0.005 0.000 1.089 90 L CA 2.683 57.529 54.840 0.010 0.000 0.800 90 L CB -0.541 41.525 42.059 0.012 0.000 0.897 90 L HN 0.900 nan 8.230 nan 0.000 0.443 91 G N -2.614 106.190 108.800 0.006 0.000 2.650 91 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.214 91 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.214 91 G C 1.340 176.241 174.900 0.001 0.000 1.136 91 G CA 0.365 45.467 45.100 0.004 0.000 0.789 91 G HN 0.558 nan 8.290 nan 0.000 0.536 92 Q N -0.528 119.273 119.800 0.002 0.000 2.392 92 Q HA 0.296 4.635 4.340 -0.001 0.000 0.203 92 Q C 0.721 176.707 176.000 -0.024 0.000 0.917 92 Q CA -0.251 55.552 55.803 0.000 0.000 0.939 92 Q CB 0.307 29.054 28.738 0.015 0.000 1.063 92 Q HN 0.389 nan 8.270 nan 0.000 0.516 93 L N -0.818 120.388 121.223 -0.028 0.000 2.490 93 L HA 0.142 4.481 4.340 -0.001 0.000 0.245 93 L C 1.230 178.067 176.870 -0.054 0.000 1.185 93 L CA -0.378 54.431 54.840 -0.052 0.000 0.813 93 L CB 0.575 42.616 42.059 -0.031 0.000 1.233 93 L HN -0.128 nan 8.230 nan 0.000 0.489 94 V N -1.846 118.026 119.914 -0.069 0.000 3.379 94 V HA 0.092 4.211 4.120 -0.001 0.000 0.249 94 V C -0.269 175.802 176.094 -0.038 0.000 1.184 94 V CA 0.407 62.671 62.300 -0.060 0.000 1.106 94 V CB 0.154 31.925 31.823 -0.088 0.000 0.826 94 V HN 0.822 nan 8.190 nan 0.000 0.465 95 D N -0.001 120.381 120.400 -0.030 0.000 2.575 95 D HA 0.274 4.913 4.640 -0.001 0.000 0.250 95 D C 0.911 177.211 176.300 -0.001 0.000 1.279 95 D CA 0.407 54.401 54.000 -0.010 0.000 0.925 95 D CB 1.912 42.712 40.800 -0.001 0.000 1.261 95 D HN 0.142 nan 8.370 nan 0.000 0.567 96 T N 0.904 115.459 114.554 0.002 0.000 3.081 96 T HA 0.047 4.396 4.350 -0.001 0.000 0.255 96 T C 0.899 175.607 174.700 0.014 0.000 1.113 96 T CA -0.252 61.852 62.100 0.007 0.000 1.082 96 T CB -0.169 68.703 68.868 0.006 0.000 0.939 96 T HN 0.304 nan 8.240 nan 0.000 0.506 97 N N 1.237 119.947 118.700 0.016 0.000 2.513 97 N HA 0.285 5.024 4.740 -0.001 0.000 0.268 97 N C 1.266 176.792 175.510 0.027 0.000 1.180 97 N CA 0.452 53.514 53.050 0.020 0.000 0.948 97 N CB 1.418 39.916 38.487 0.019 0.000 1.083 97 N HN 0.302 nan 8.380 nan 0.000 0.455 98 A N 4.125 126.963 122.820 0.029 0.000 2.121 98 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 98 A C 0.688 178.295 177.584 0.039 0.000 1.154 98 A CA 0.388 52.446 52.037 0.035 0.000 0.679 98 A CB -0.096 18.924 19.000 0.033 0.000 0.795 98 A HN 0.801 nan 8.150 nan 0.000 0.458 99 R N -0.411 120.112 120.500 0.037 0.000 3.405 99 R HA -0.164 4.175 4.340 -0.001 0.000 0.258 99 R C -0.586 175.743 176.300 0.049 0.000 1.030 99 R CA 0.868 56.994 56.100 0.043 0.000 0.691 99 R CB -2.659 27.671 30.300 0.049 0.000 1.093 99 R HN 0.644 nan 8.270 nan 0.000 0.448 100 N N -0.056 118.670 118.700 0.042 0.000 2.446 100 N HA 0.391 5.130 4.740 -0.001 0.000 0.265 100 N C 0.658 176.191 175.510 0.039 0.000 0.975 100 N CA 0.472 53.546 53.050 0.040 0.000 0.928 100 N CB 1.543 40.050 38.487 0.034 0.000 1.160 100 N HN 0.201 nan 8.380 nan 0.000 0.495 101 A N 3.714 126.562 122.820 0.047 0.000 2.168 101 A HA -0.061 4.258 4.320 -0.001 0.000 0.215 101 A C 1.584 179.185 177.584 0.029 0.000 1.152 101 A CA 0.770 52.834 52.037 0.045 0.000 0.716 101 A CB -0.079 18.961 19.000 0.067 0.000 0.794 101 A HN 0.690 nan 8.150 nan 0.000 0.465 102 N N 0.337 119.051 118.700 0.022 0.000 2.197 102 N HA 0.037 4.776 4.740 -0.001 0.000 0.184 102 N C 1.304 176.826 175.510 0.019 0.000 1.030 102 N CA 1.253 54.312 53.050 0.016 0.000 0.851 102 N CB -0.345 38.150 38.487 0.014 0.000 1.003 102 N HN 0.754 nan 8.380 nan 0.000 0.430 103 I N -0.407 120.177 120.570 0.023 0.000 3.562 103 I HA 0.244 4.413 4.170 -0.001 0.000 0.285 103 I C 0.336 176.466 176.117 0.021 0.000 1.211 103 I CA -0.738 60.575 61.300 0.022 0.000 0.887 103 I CB 0.205 38.219 38.000 0.024 0.000 1.581 103 I HN -0.171 nan 8.210 nan 0.000 0.735 104 D N 0.517 120.928 120.400 0.019 0.000 2.423 104 D HA 0.193 4.832 4.640 -0.001 0.000 0.238 104 D C 1.014 177.325 176.300 0.019 0.000 1.142 104 D CA 0.690 54.700 54.000 0.017 0.000 0.884 104 D CB 1.523 42.332 40.800 0.015 0.000 1.199 104 D HN 0.673 nan 8.370 nan 0.000 0.438 105 A N 2.837 125.667 122.820 0.017 0.000 1.978 105 A HA -0.017 4.303 4.320 -0.001 0.000 0.220 105 A C 1.922 179.516 177.584 0.016 0.000 1.170 105 A CA 1.681 53.728 52.037 0.017 0.000 0.636 105 A CB -0.754 18.255 19.000 0.014 0.000 0.810 105 A HN 0.651 nan 8.150 nan 0.000 0.448 106 G N -1.170 107.639 108.800 0.014 0.000 3.042 106 G HA2 0.429 4.388 3.960 -0.001 0.000 0.212 106 G HA3 0.429 4.388 3.960 -0.001 0.000 0.212 106 G C 0.709 175.618 174.900 0.015 0.000 1.166 106 G CA 0.592 45.700 45.100 0.013 0.000 0.767 106 G HN 0.769 nan 8.290 nan 0.000 0.546 107 A N 0.279 123.110 122.820 0.017 0.000 2.552 107 A HA 0.364 4.683 4.320 -0.001 0.000 0.241 107 A C 0.263 177.859 177.584 0.019 0.000 1.103 107 A CA 0.303 52.351 52.037 0.019 0.000 0.789 107 A CB 0.255 19.268 19.000 0.022 0.000 1.050 107 A HN 0.408 nan 8.150 nan 0.000 0.515 108 E N -0.507 119.706 120.200 0.020 0.000 2.207 108 E HA 0.475 4.824 4.350 -0.001 0.000 0.270 108 E C 0.030 176.645 176.600 0.025 0.000 0.927 108 E CA -0.389 56.023 56.400 0.020 0.000 0.799 108 E CB 1.658 31.369 29.700 0.018 0.000 1.172 108 E HN 0.717 nan 8.360 nan 0.000 0.404 109 A N 2.269 125.104 122.820 0.025 0.000 2.167 109 A HA -0.027 4.292 4.320 -0.001 0.000 0.220 109 A C 0.646 178.250 177.584 0.034 0.000 1.548 109 A CA 0.268 52.324 52.037 0.031 0.000 1.583 109 A CB -1.526 17.491 19.000 0.027 0.000 0.761 109 A HN 0.499 nan 8.150 nan 0.000 0.627 110 T N -3.249 111.325 114.554 0.033 0.000 2.889 110 T HA 0.205 4.554 4.350 -0.001 0.000 0.291 110 T C 0.829 175.555 174.700 0.043 0.000 0.995 110 T CA -0.084 62.037 62.100 0.035 0.000 1.092 110 T CB 1.410 70.295 68.868 0.029 0.000 0.954 110 T HN 0.386 nan 8.240 nan 0.000 0.506 111 D N 1.355 121.784 120.400 0.048 0.000 2.239 111 D HA -0.201 4.439 4.640 -0.001 0.000 0.202 111 D C 1.471 177.803 176.300 0.052 0.000 0.993 111 D CA 1.554 55.588 54.000 0.057 0.000 0.874 111 D CB 0.217 41.051 40.800 0.057 0.000 0.922 111 D HN 0.670 nan 8.370 nan 0.000 0.464 112 Q N -0.052 119.773 119.800 0.042 0.000 2.212 112 Q HA 0.035 4.374 4.340 -0.001 0.000 0.199 112 Q C 1.574 177.599 176.000 0.042 0.000 0.950 112 Q CA 0.586 56.412 55.803 0.039 0.000 0.863 112 Q CB -0.182 28.574 28.738 0.030 0.000 0.944 112 Q HN 0.127 nan 8.270 nan 0.000 0.465 113 N N -0.070 118.655 118.700 0.040 0.000 2.521 113 N HA 0.001 4.740 4.740 -0.001 0.000 0.188 113 N C 0.543 176.080 175.510 0.045 0.000 1.146 113 N CA 0.317 53.391 53.050 0.039 0.000 0.893 113 N CB 0.338 38.846 38.487 0.034 0.000 0.975 113 N HN 0.066 nan 8.380 nan 0.000 0.451 114 R N -1.140 119.393 120.500 0.054 0.000 2.419 114 R HA 0.170 4.509 4.340 -0.001 0.000 0.235 114 R C 0.320 176.663 176.300 0.073 0.000 0.899 114 R CA 0.272 56.408 56.100 0.060 0.000 1.048 114 R CB 0.095 30.436 30.300 0.068 0.000 1.182 114 R HN 0.209 nan 8.270 nan 0.000 0.544 115 T N -2.161 112.442 114.554 0.081 0.000 2.936 115 T HA 0.424 4.773 4.350 -0.001 0.000 0.282 115 T C 1.430 176.201 174.700 0.119 0.000 1.003 115 T CA -0.738 61.429 62.100 0.112 0.000 1.005 115 T CB 1.636 70.568 68.868 0.107 0.000 1.097 115 T HN -0.140 nan 8.240 nan 0.000 0.532 116 L N 0.174 121.505 121.223 0.181 0.000 2.249 116 L HA 0.169 4.508 4.340 -0.001 0.000 0.207 116 L C 1.026 177.975 176.870 0.132 0.000 1.090 116 L CA 0.566 55.511 54.840 0.175 0.000 0.802 116 L CB -0.201 42.023 42.059 0.275 0.000 0.947 116 L HN 0.810 nan 8.230 nan 0.000 0.453 117 D N -1.645 118.847 120.400 0.153 0.000 2.487 117 D HA 0.069 4.708 4.640 -0.001 0.000 0.262 117 D C 0.483 176.811 176.300 0.046 0.000 1.130 117 D CA -0.343 53.698 54.000 0.068 0.000 1.038 117 D CB 1.200 42.064 40.800 0.107 0.000 1.142 117 D HN -0.247 nan 8.370 nan 0.000 0.575 118 E N -0.301 119.908 120.200 0.016 0.000 2.190 118 E HA 0.165 4.514 4.350 -0.001 0.000 0.191 118 E C 1.785 178.389 176.600 0.006 0.000 0.978 118 E CA 1.152 57.560 56.400 0.012 0.000 0.839 118 E CB -0.551 29.151 29.700 0.003 0.000 0.787 118 E HN 0.577 nan 8.360 nan 0.000 0.473 119 A N 0.264 123.081 122.820 -0.004 0.000 2.225 119 A HA 0.126 4.446 4.320 -0.001 0.000 0.215 119 A C 1.675 179.245 177.584 -0.023 0.000 1.164 119 A CA 1.094 53.120 52.037 -0.019 0.000 0.710 119 A CB -0.978 18.001 19.000 -0.035 0.000 0.780 119 A HN 0.286 nan 8.150 nan 0.000 0.473 120 G N -0.765 108.034 108.800 -0.002 0.000 2.249 120 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.273 120 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.273 120 G C 0.485 175.364 174.900 -0.035 0.000 1.036 120 G CA 0.805 45.910 45.100 0.007 0.000 0.824 120 G HN 0.686 nan 8.290 nan 0.000 0.504 121 E N -1.608 118.529 120.200 -0.104 0.000 2.307 121 E HA 0.122 4.471 4.350 -0.001 0.000 0.195 121 E C 0.343 176.681 176.600 -0.437 0.000 0.975 121 E CA -0.389 55.824 56.400 -0.311 0.000 0.878 121 E CB 0.241 29.660 29.700 -0.469 0.000 0.845 121 E HN 0.615 nan 8.360 nan 0.000 0.488 122 W N 1.770 123.121 121.300 0.085 0.000 2.298 122 W HA 0.313 4.972 4.660 -0.001 0.000 0.327 122 W C -0.776 175.811 176.519 0.113 0.000 0.988 122 W CA -0.963 56.463 57.345 0.134 0.000 1.448 122 W CB 0.744 30.348 29.460 0.241 0.000 1.243 122 W HN -0.011 nan 8.180 nan 0.000 0.388 123 L N 5.396 126.797 121.223 0.298 0.000 2.260 123 L HA 0.609 4.948 4.340 -0.001 0.000 0.289 123 L C -0.706 176.281 176.870 0.195 0.000 1.057 123 L CA -0.593 54.376 54.840 0.215 0.000 0.811 123 L CB 0.731 42.913 42.059 0.206 0.000 1.184 123 L HN 0.114 nan 8.230 nan 0.000 0.429 124 V N 7.433 127.412 119.914 0.108 0.000 2.443 124 V HA 0.652 4.771 4.120 -0.001 0.000 0.293 124 V C -0.036 176.002 176.094 -0.093 0.000 1.021 124 V CA -0.400 61.904 62.300 0.008 0.000 0.848 124 V CB 1.382 33.184 31.823 -0.035 0.000 0.998 124 V HN 0.927 nan 8.190 nan 0.000 0.424 125 M N 2.279 121.781 119.600 -0.163 0.000 2.682 125 M HA 0.601 5.080 4.480 -0.001 0.000 0.272 125 M C -1.894 174.198 176.300 -0.346 0.000 1.232 125 M CA -0.745 54.414 55.300 -0.235 0.000 0.849 125 M CB 1.865 34.351 32.600 -0.191 0.000 1.695 125 M HN 0.344 nan 8.290 nan 0.000 0.481 126 W N 0.892 122.014 121.300 -0.297 0.000 2.303 126 W HA 0.488 5.147 4.660 -0.002 0.000 0.318 126 W C 1.160 177.270 176.519 -0.683 0.000 1.362 126 W CA 0.069 57.194 57.345 -0.367 0.000 1.234 126 W CB 0.829 30.148 29.460 -0.234 0.000 1.248 126 W HN 0.857 nan 8.180 nan 0.000 0.546 127 G N 2.878 111.195 108.800 -0.805 0.000 3.452 127 G HA2 0.243 4.202 3.960 -0.001 0.000 0.258 127 G HA3 0.243 4.202 3.960 -0.001 0.000 0.258 127 G C -0.619 173.941 174.900 -0.568 0.000 1.305 127 G CA -0.311 43.853 45.100 -1.559 0.000 1.514 127 G HN 0.281 nan 8.290 nan 0.000 0.593 128 V N 0.962 120.688 119.914 -0.314 0.000 2.293 128 V HA 0.158 4.277 4.120 -0.001 0.000 0.275 128 V C 0.852 176.856 176.094 -0.150 0.000 1.021 128 V CA -1.543 60.650 62.300 -0.178 0.000 0.815 128 V CB 0.568 32.290 31.823 -0.167 0.000 1.025 128 V HN 0.383 nan 8.190 nan 0.000 0.448 129 C N 4.896 124.140 119.300 -0.094 0.000 2.494 129 C HA -0.005 4.454 4.460 -0.001 0.000 0.399 129 C C 2.285 177.314 174.990 0.065 0.000 1.388 129 C CA 1.172 60.206 59.018 0.027 0.000 1.657 129 C CB 0.281 28.102 27.740 0.134 0.000 2.585 129 C HN 1.077 nan 8.230 nan 0.000 0.601 130 T N 1.618 116.272 114.554 0.167 0.000 3.113 130 T HA -0.036 4.313 4.350 -0.001 0.000 0.256 130 T C 1.479 176.261 174.700 0.136 0.000 1.131 130 T CA 1.505 63.671 62.100 0.110 0.000 1.074 130 T CB -0.494 68.451 68.868 0.129 0.000 0.944 130 T HN 0.945 nan 8.240 nan 0.000 0.516 131 H N 1.107 120.216 119.070 0.064 0.000 2.290 131 H HA 0.217 4.772 4.556 -0.001 0.000 0.306 131 H C 1.074 176.399 175.328 -0.006 0.000 1.049 131 H CA 1.112 57.173 56.048 0.022 0.000 1.288 131 H CB 0.027 29.815 29.762 0.043 0.000 1.406 131 H HN 0.316 nan 8.280 nan 0.000 0.515 132 L N -0.452 120.660 121.223 -0.185 0.000 3.333 132 L HA 0.255 4.594 4.340 -0.001 0.000 0.299 132 L C 1.054 177.870 176.870 -0.090 0.000 1.256 132 L CA 0.489 55.179 54.840 -0.250 0.000 1.037 132 L CB 1.724 43.529 42.059 -0.423 0.000 1.423 132 L HN 0.787 nan 8.230 nan 0.000 0.605 133 G N -0.668 108.109 108.800 -0.039 0.000 2.284 133 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.216 133 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.216 133 G C 0.561 175.448 174.900 -0.021 0.000 1.009 133 G CA -0.069 45.004 45.100 -0.045 0.000 0.625 133 G HN 0.248 nan 8.290 nan 0.000 0.501 134 c N 0.464 119.071 118.600 0.012 0.000 2.865 134 c HA 0.420 4.989 4.570 -0.001 0.000 0.365 134 c C 1.409 175.513 174.090 0.024 0.000 1.330 134 c CA 0.322 56.662 56.329 0.018 0.000 2.106 134 c CB 0.573 43.094 42.510 0.018 0.000 2.590 134 c HN 0.511 nan 8.230 nan 0.000 0.754 135 V N 4.185 124.136 119.914 0.061 0.000 2.311 135 V HA 0.266 4.385 4.120 -0.001 0.000 0.275 135 V C -1.723 174.492 176.094 0.203 0.000 1.022 135 V CA -0.951 61.428 62.300 0.132 0.000 0.830 135 V CB 0.924 32.861 31.823 0.190 0.000 1.012 135 V HN 0.774 nan 8.190 nan 0.000 0.452 136 P HA 0.192 nan 4.420 nan 0.000 0.268 136 P C -0.292 177.292 177.300 0.473 0.000 1.205 136 P CA 0.024 63.300 63.100 0.293 0.000 0.771 136 P CB 1.053 32.885 31.700 0.221 0.000 0.858 137 I N 1.912 122.696 120.570 0.357 0.000 2.441 137 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 137 I C 1.504 177.730 176.117 0.182 0.000 1.049 137 I CA 0.057 61.510 61.300 0.256 0.000 1.381 137 I CB 0.791 38.908 38.000 0.196 0.000 1.409 137 I HN 0.431 nan 8.210 nan 0.000 0.523 138 G N 3.002 111.777 108.800 -0.042 0.000 2.736 138 G HA2 0.525 4.484 3.960 -0.001 0.000 0.229 138 G HA3 0.525 4.484 3.960 -0.001 0.000 0.229 138 G C 0.619 175.282 174.900 -0.395 0.000 1.380 138 G CA -0.275 44.468 45.100 -0.596 0.000 1.040 138 G HN 1.027 nan 8.290 nan 0.000 0.568 139 G N -2.415 106.124 108.800 -0.434 0.000 2.171 139 G HA2 0.109 4.068 3.960 -0.001 0.000 0.238 139 G HA3 0.109 4.068 3.960 -0.001 0.000 0.238 139 G C 0.338 175.082 174.900 -0.260 0.000 1.039 139 G CA 0.422 45.366 45.100 -0.259 0.000 0.759 139 G HN 2.010 nan 8.290 nan 0.000 0.501 140 V N -1.689 117.988 119.914 -0.395 0.000 5.775 140 V HA -0.186 3.934 4.120 -0.001 0.000 0.276 140 V C 0.702 176.691 176.094 -0.175 0.000 0.650 140 V CA 1.302 63.432 62.300 -0.283 0.000 0.954 140 V CB -2.067 29.653 31.823 -0.171 0.000 1.077 140 V HN 1.418 nan 8.190 nan 0.000 0.455 141 S N 1.895 117.499 115.700 -0.160 0.000 2.503 141 S HA 0.956 5.425 4.470 -0.001 0.000 0.301 141 S C 0.577 175.247 174.600 0.116 0.000 1.087 141 S CA 0.213 58.402 58.200 -0.018 0.000 1.042 141 S CB 2.010 65.240 63.200 0.049 0.000 1.043 141 S HN 2.306 nan 8.310 nan 0.000 0.489 142 G N 1.795 110.648 108.800 0.088 0.000 2.483 142 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.521 142 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.521 142 G C -1.291 173.711 174.900 0.170 0.000 1.278 142 G CA -0.680 44.589 45.100 0.280 0.000 0.965 142 G HN 0.585 nan 8.290 nan 0.000 0.504 143 D N 0.069 120.579 120.400 0.184 0.000 2.491 143 D HA 0.403 5.042 4.640 -0.001 0.000 0.228 143 D C 0.320 176.220 176.300 -0.667 0.000 1.183 143 D CA 0.425 54.230 54.000 -0.325 0.000 0.827 143 D CB -0.059 40.372 40.800 -0.614 0.000 0.989 143 D HN 0.247 nan 8.370 nan 0.000 0.494 144 F N -0.560 119.445 119.950 0.092 0.000 2.656 144 F HA 0.242 4.768 4.527 -0.001 0.000 0.363 144 F C 1.321 177.178 175.800 0.096 0.000 1.313 144 F CA -0.732 57.322 58.000 0.088 0.000 1.089 144 F CB 0.704 39.778 39.000 0.122 0.000 1.247 144 F HN -0.032 nan 8.300 nan 0.000 0.509 145 G N 0.907 109.802 108.800 0.157 0.000 2.321 145 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.287 145 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.287 145 G C 0.758 175.691 174.900 0.056 0.000 1.018 145 G CA 0.589 45.733 45.100 0.074 0.000 0.855 145 G HN 0.841 nan 8.290 nan 0.000 0.507 146 G N -1.587 107.288 108.800 0.124 0.000 2.710 146 G HA2 0.538 4.497 3.960 -0.001 0.000 0.198 146 G HA3 0.538 4.497 3.960 -0.001 0.000 0.198 146 G C -0.153 174.637 174.900 -0.184 0.000 1.797 146 G CA -0.107 45.028 45.100 0.059 0.000 0.759 146 G HN 0.323 nan 8.290 nan 0.000 0.808 147 W N -0.588 120.903 121.300 0.318 0.000 2.882 147 W HA 0.696 5.355 4.660 -0.001 0.000 0.345 147 W C -1.678 175.092 176.519 0.418 0.000 1.125 147 W CA -0.749 56.777 57.345 0.301 0.000 1.167 147 W CB 2.232 31.824 29.460 0.221 0.000 1.431 147 W HN 0.179 nan 8.180 nan 0.000 0.543 148 F N 2.347 122.503 119.950 0.342 0.000 2.536 148 F HA 0.430 4.957 4.527 -0.001 0.000 0.322 148 F C -0.780 175.131 175.800 0.185 0.000 1.144 148 F CA -1.241 56.858 58.000 0.165 0.000 0.924 148 F CB 0.758 39.770 39.000 0.019 0.000 1.181 148 F HN 0.163 nan 8.300 nan 0.000 0.438 149 C N 9.969 128.933 119.300 -0.560 0.000 2.281 149 C HA 0.421 4.880 4.460 -0.001 0.000 0.336 149 C C -0.991 173.462 174.990 -0.894 0.000 1.217 149 C CA -1.632 57.132 59.018 -0.422 0.000 1.730 149 C CB 0.282 27.980 27.740 -0.070 0.000 2.338 149 C HN 0.747 nan 8.230 nan 0.000 0.521 150 P HA -0.006 nan 4.420 nan 0.000 0.229 150 P C 1.424 178.584 177.300 -0.232 0.000 1.160 150 P CA 1.055 63.962 63.100 -0.322 0.000 0.777 150 P CB -0.036 31.640 31.700 -0.039 0.000 0.814 151 c N -0.902 117.550 118.600 -0.248 0.000 2.446 151 c HA -0.063 4.506 4.570 -0.001 0.000 0.277 151 c C 1.874 175.533 174.090 -0.718 0.000 1.275 151 c CA 1.207 57.299 56.329 -0.395 0.000 1.727 151 c CB -1.960 40.391 42.510 -0.266 0.000 2.010 151 c HN 0.404 nan 8.230 nan 0.000 0.486 152 H N -2.101 116.971 119.070 0.002 0.000 3.297 152 H HA 0.346 4.901 4.556 -0.001 0.000 0.254 152 H C 1.033 176.355 175.328 -0.010 0.000 1.192 152 H CA 0.599 56.669 56.048 0.037 0.000 1.058 152 H CB 0.037 29.871 29.762 0.120 0.000 1.777 152 H HN 0.339 nan 8.280 nan 0.000 0.696 153 G N 1.158 109.917 108.800 -0.067 0.000 2.370 153 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.268 153 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.268 153 G C -0.303 174.614 174.900 0.028 0.000 1.122 153 G CA 0.217 45.315 45.100 -0.004 0.000 0.963 153 G HN 0.283 nan 8.290 nan 0.000 0.500 154 S N 0.499 116.114 115.700 -0.142 0.000 2.525 154 S HA 0.684 5.154 4.470 -0.001 0.000 0.290 154 S C 0.056 174.647 174.600 -0.016 0.000 1.152 154 S CA -0.659 57.525 58.200 -0.027 0.000 1.072 154 S CB 0.881 64.064 63.200 -0.028 0.000 1.027 154 S HN 0.453 nan 8.310 nan 0.000 0.500 155 H N 1.461 120.588 119.070 0.094 0.000 2.569 155 H HA 0.433 4.988 4.556 -0.002 0.000 0.357 155 H C -1.366 173.972 175.328 0.017 0.000 1.153 155 H CA -0.322 55.912 56.048 0.310 0.000 1.193 155 H CB 1.390 31.454 29.762 0.503 0.000 1.602 155 H HN 0.527 nan 8.280 nan 0.000 0.523 156 Y N 0.853 121.413 120.300 0.433 0.000 2.477 156 Y HA 0.091 4.640 4.550 -0.002 0.000 0.347 156 Y C 0.157 176.299 175.900 0.404 0.000 0.981 156 Y CA -1.059 57.240 58.100 0.333 0.000 1.033 156 Y CB 1.425 40.098 38.460 0.355 0.000 1.245 156 Y HN 0.684 nan 8.280 nan 0.000 0.455 157 D N -1.073 119.575 120.400 0.414 0.000 2.433 157 D HA 0.120 4.760 4.640 -0.001 0.000 0.255 157 D C 0.936 177.508 176.300 0.452 0.000 1.226 157 D CA -0.344 53.881 54.000 0.376 0.000 1.015 157 D CB 0.552 41.483 40.800 0.219 0.000 1.091 157 D HN 0.408 nan 8.370 nan 0.000 0.527 158 S N -1.827 114.071 115.700 0.330 0.000 2.626 158 S HA -0.030 4.440 4.470 -0.001 0.000 0.245 158 S C 1.250 176.072 174.600 0.371 0.000 0.973 158 S CA 0.357 58.751 58.200 0.323 0.000 0.959 158 S CB -0.760 62.540 63.200 0.167 0.000 0.762 158 S HN 0.672 nan 8.310 nan 0.000 0.539 159 A N -0.086 122.936 122.820 0.336 0.000 2.508 159 A HA 0.688 5.007 4.320 -0.001 0.000 0.250 159 A C 1.387 179.087 177.584 0.194 0.000 1.208 159 A CA 0.157 52.333 52.037 0.231 0.000 0.960 159 A CB -0.247 18.846 19.000 0.155 0.000 1.099 159 A HN 1.466 nan 8.150 nan 0.000 0.542 160 G N 0.229 109.200 108.800 0.285 0.000 2.160 160 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.244 160 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.244 160 G C 0.056 175.132 174.900 0.295 0.000 1.022 160 G CA 0.231 45.418 45.100 0.145 0.000 0.741 160 G HN 0.615 nan 8.290 nan 0.000 0.508 161 R N -0.687 119.992 120.500 0.298 0.000 2.368 161 R HA 0.566 4.905 4.340 -0.001 0.000 0.302 161 R C 0.330 176.703 176.300 0.122 0.000 1.002 161 R CA -1.027 55.193 56.100 0.199 0.000 0.929 161 R CB 1.336 31.689 30.300 0.087 0.000 1.073 161 R HN 0.240 nan 8.270 nan 0.000 0.464 162 I N 2.884 123.436 120.570 -0.030 0.000 2.517 162 I HA -0.017 4.152 4.170 -0.001 0.000 0.285 162 I C 0.457 176.387 176.117 -0.312 0.000 1.106 162 I CA 0.438 61.512 61.300 -0.378 0.000 1.402 162 I CB 0.379 38.191 38.000 -0.314 0.000 1.399 162 I HN 0.552 nan 8.210 nan 0.000 0.535 163 R N 6.436 126.682 120.500 -0.423 0.000 2.509 163 R HA 0.318 4.657 4.340 -0.001 0.000 0.297 163 R C -0.266 175.800 176.300 -0.390 0.000 0.951 163 R CA -0.158 55.575 56.100 -0.611 0.000 1.103 163 R CB -0.040 29.360 30.300 -1.501 0.000 1.283 163 R HN 0.666 nan 8.270 nan 0.000 0.534 164 K N -0.620 119.678 120.400 -0.170 0.000 2.768 164 K HA 0.322 4.641 4.320 -0.001 0.000 0.283 164 K C -0.967 175.679 176.600 0.078 0.000 1.078 164 K CA 0.381 56.678 56.287 0.016 0.000 0.920 164 K CB 0.874 33.469 32.500 0.159 0.000 1.390 164 K HN 0.163 nan 8.250 nan 0.000 0.389 165 G N 2.836 111.666 108.800 0.051 0.000 2.342 165 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.220 165 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.220 165 G C -2.640 172.200 174.900 -0.100 0.000 1.243 165 G CA -0.209 44.903 45.100 0.020 0.000 1.083 165 G HN 0.433 nan 8.290 nan 0.000 0.500 166 P HA 0.475 nan 4.420 nan 0.000 0.259 166 P C 0.759 177.875 177.300 -0.306 0.000 1.233 166 P CA 0.968 63.846 63.100 -0.371 0.000 0.827 166 P CB 0.572 31.811 31.700 -0.767 0.000 1.154 167 A N 2.652 125.348 122.820 -0.207 0.000 2.546 167 A HA 0.165 4.484 4.320 -0.001 0.000 0.243 167 A C -1.089 176.475 177.584 -0.034 0.000 1.063 167 A CA -0.367 51.659 52.037 -0.019 0.000 0.757 167 A CB -0.228 18.776 19.000 0.007 0.000 0.991 167 A HN 0.127 nan 8.150 nan 0.000 0.503 168 P HA 0.106 nan 4.420 nan 0.000 0.245 168 P C 0.159 177.465 177.300 0.010 0.000 1.199 168 P CA 0.727 63.830 63.100 0.004 0.000 0.807 168 P CB 0.619 32.331 31.700 0.020 0.000 1.002 169 E N -0.504 119.723 120.200 0.045 0.000 2.440 169 E HA 0.340 4.689 4.350 -0.001 0.000 0.263 169 E C -0.521 176.158 176.600 0.131 0.000 0.938 169 E CA -0.985 55.451 56.400 0.060 0.000 0.831 169 E CB 0.815 30.546 29.700 0.051 0.000 1.456 169 E HN -0.104 nan 8.360 nan 0.000 0.427 170 N N 0.783 119.557 118.700 0.124 0.000 2.524 170 N HA 0.253 4.992 4.740 -0.001 0.000 0.283 170 N C -0.415 175.179 175.510 0.141 0.000 1.142 170 N CA -0.316 52.847 53.050 0.188 0.000 0.984 170 N CB 0.558 39.116 38.487 0.118 0.000 1.155 170 N HN 0.331 nan 8.380 nan 0.000 0.467 171 L N 2.167 123.444 121.223 0.089 0.000 2.640 171 L HA 0.028 4.367 4.340 -0.001 0.000 0.280 171 L C -1.865 175.007 176.870 0.003 0.000 1.229 171 L CA -0.932 53.861 54.840 -0.079 0.000 0.919 171 L CB -0.425 41.442 42.059 -0.320 0.000 1.168 171 L HN 0.219 nan 8.230 nan 0.000 0.496 172 P HA 0.193 nan 4.420 nan 0.000 0.272 172 P C -0.543 176.873 177.300 0.193 0.000 1.223 172 P CA 0.002 63.196 63.100 0.157 0.000 0.784 172 P CB 0.717 32.534 31.700 0.195 0.000 0.923 173 I N 3.771 124.417 120.570 0.126 0.000 2.404 173 I HA 0.389 4.558 4.170 -0.001 0.000 0.293 173 I C -2.033 174.112 176.117 0.046 0.000 0.992 173 I CA -2.430 58.880 61.300 0.017 0.000 1.149 173 I CB 2.205 40.206 38.000 0.002 0.000 1.315 173 I HN 0.221 nan 8.210 nan 0.000 0.446 174 P HA 0.309 nan 4.420 nan 0.000 0.284 174 P C -0.806 176.451 177.300 -0.072 0.000 1.287 174 P CA -0.764 62.323 63.100 -0.023 0.000 0.824 174 P CB 1.130 32.657 31.700 -0.290 0.000 1.180 175 L N 0.300 121.508 121.223 -0.026 0.000 2.638 175 L HA 0.322 4.661 4.340 -0.001 0.000 0.273 175 L C 0.717 177.496 176.870 -0.151 0.000 1.147 175 L CA 0.238 55.045 54.840 -0.056 0.000 0.941 175 L CB -0.905 41.140 42.059 -0.024 0.000 1.251 175 L HN 0.413 nan 8.230 nan 0.000 0.479 176 A N 5.800 128.534 122.820 -0.143 0.000 2.422 176 A HA 0.832 5.151 4.320 -0.001 0.000 0.302 176 A C -0.780 176.738 177.584 -0.110 0.000 1.041 176 A CA -0.725 51.195 52.037 -0.195 0.000 0.708 176 A CB 1.662 20.528 19.000 -0.223 0.000 1.257 176 A HN 0.662 nan 8.150 nan 0.000 0.414 177 K N 1.253 121.576 120.400 -0.128 0.000 2.562 177 K HA 0.572 4.891 4.320 -0.001 0.000 0.267 177 K C -1.855 174.723 176.600 -0.037 0.000 0.938 177 K CA -0.716 55.559 56.287 -0.019 0.000 0.840 177 K CB 1.108 33.601 32.500 -0.011 0.000 1.390 177 K HN 0.277 nan 8.250 nan 0.000 0.428 178 F N 2.571 122.453 119.950 -0.113 0.000 2.506 178 F HA 0.139 4.665 4.527 -0.002 0.000 0.371 178 F C 1.412 177.173 175.800 -0.066 0.000 1.078 178 F CA -0.610 57.316 58.000 -0.122 0.000 1.195 178 F CB 0.547 39.470 39.000 -0.129 0.000 1.099 178 F HN 0.488 nan 8.300 nan 0.000 0.548 179 I N 2.145 122.731 120.570 0.027 0.000 3.419 179 I HA 0.003 4.172 4.170 -0.001 0.000 0.286 179 I C 0.131 176.291 176.117 0.072 0.000 1.268 179 I CA 0.850 62.188 61.300 0.063 0.000 1.414 179 I CB -1.478 36.584 38.000 0.102 0.000 1.074 179 I HN 0.674 nan 8.210 nan 0.000 0.457 180 D N -2.870 117.590 120.400 0.100 0.000 2.890 180 D HA -0.058 4.581 4.640 -0.001 0.000 0.306 180 D C 0.597 176.992 176.300 0.159 0.000 1.280 180 D CA -0.491 53.568 54.000 0.099 0.000 0.742 180 D CB 0.790 41.616 40.800 0.043 0.000 1.266 180 D HN -0.229 nan 8.370 nan 0.000 0.433 181 E N -0.526 119.738 120.200 0.107 0.000 2.245 181 E HA -0.253 4.096 4.350 -0.001 0.000 0.217 181 E C 0.591 177.287 176.600 0.161 0.000 1.069 181 E CA 2.664 59.130 56.400 0.109 0.000 0.877 181 E CB -0.171 29.567 29.700 0.063 0.000 0.757 181 E HN 0.505 nan 8.360 nan 0.000 0.464 182 T N -0.805 113.807 114.554 0.096 0.000 4.003 182 T HA 0.319 4.668 4.350 -0.001 0.000 0.239 182 T C -1.337 173.290 174.700 -0.123 0.000 0.992 182 T CA 0.002 62.118 62.100 0.027 0.000 1.317 182 T CB -0.074 68.811 68.868 0.030 0.000 0.940 182 T HN 0.017 nan 8.240 nan 0.000 0.593 183 T N 2.532 116.945 114.554 -0.235 0.000 3.798 183 T HA 0.392 4.741 4.350 -0.001 0.000 0.339 183 T C -0.606 173.823 174.700 -0.451 0.000 0.967 183 T CA -0.477 61.448 62.100 -0.291 0.000 1.046 183 T CB 0.685 69.488 68.868 -0.108 0.000 1.092 183 T HN 0.360 nan 8.240 nan 0.000 0.465 184 I N 2.787 122.985 120.570 -0.620 0.000 2.396 184 I HA 0.390 4.559 4.170 -0.001 0.000 0.292 184 I C 0.542 176.428 176.117 -0.386 0.000 0.999 184 I CA -0.681 60.234 61.300 -0.642 0.000 1.310 184 I CB 1.410 38.948 38.000 -0.770 0.000 1.404 184 I HN 0.477 nan 8.210 nan 0.000 0.496 185 Q N 6.875 126.455 119.800 -0.368 0.000 2.400 185 Q HA 0.444 4.783 4.340 -0.001 0.000 0.255 185 Q C -0.958 174.715 176.000 -0.546 0.000 1.008 185 Q CA -0.533 54.940 55.803 -0.551 0.000 0.841 185 Q CB 1.060 29.467 28.738 -0.553 0.000 1.220 185 Q HN 0.658 nan 8.270 nan 0.000 0.474 186 L N 2.315 123.153 121.223 -0.642 0.000 2.671 186 L HA 0.523 4.862 4.340 -0.001 0.000 0.188 186 L C 1.047 177.540 176.870 -0.628 0.000 1.165 186 L CA 0.357 54.779 54.840 -0.696 0.000 0.926 186 L CB -0.193 41.265 42.059 -1.001 0.000 1.664 186 L HN 0.985 nan 8.230 nan 0.000 0.512 187 G N 0.000 108.429 108.800 -0.618 0.000 5.446 187 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 187 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 187 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925