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 3p5t_1_C DATA FIRST_RESID 34 DATA SEQUENCE ERTINLYPLT NYTFGTKEPL YEKDSSVAAR FQRMREEFDK IGMRRTVEGV DATA SEQUENCE LIVHEHRLPH VLLLQLGTTF FKLPGGELNP GEDEVEGLKR LMTEILGRQD DATA SEQUENCE GVLQDWVIDD CIGNWWRPNF EPPQYPYIPA HITKPKEHKK LFLVQLQEKA DATA SEQUENCE LFAVPKNYKL VAAPLFELYD NAPGYGPIIS SLPQLLSRFN FIYNLE 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.588 176.600 -0.020 0.000 1.382 34 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 34 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 35 R N 0.366 120.856 120.500 -0.016 0.000 2.745 35 R HA 0.517 4.856 4.340 -0.001 0.000 0.290 35 R C -1.443 174.883 176.300 0.043 0.000 1.260 35 R CA 0.190 56.321 56.100 0.051 0.000 1.045 35 R CB 1.469 31.850 30.300 0.135 0.000 1.257 35 R HN 0.687 nan 8.270 nan 0.000 0.400 36 T N 5.443 120.011 114.554 0.023 0.000 2.744 36 T HA 0.510 4.860 4.350 -0.001 0.000 0.291 36 T C -0.122 174.579 174.700 0.001 0.000 0.957 36 T CA -0.285 61.808 62.100 -0.012 0.000 1.002 36 T CB 0.380 69.241 68.868 -0.013 0.000 0.919 36 T HN 0.273 nan 8.240 nan 0.000 0.468 37 I N 3.674 124.233 120.570 -0.018 0.000 2.530 37 I HA 0.366 4.535 4.170 -0.001 0.000 0.297 37 I C 0.119 176.269 176.117 0.056 0.000 1.011 37 I CA -0.959 60.367 61.300 0.045 0.000 1.107 37 I CB 1.907 39.971 38.000 0.106 0.000 1.285 37 I HN 0.492 nan 8.210 nan 0.000 0.436 38 N N 6.424 125.129 118.700 0.009 0.000 2.422 38 N HA 0.505 5.244 4.740 -0.001 0.000 0.266 38 N C -0.819 174.544 175.510 -0.244 0.000 1.007 38 N CA -0.313 52.649 53.050 -0.146 0.000 0.941 38 N CB 1.767 40.188 38.487 -0.110 0.000 1.115 38 N HN 0.411 nan 8.380 nan 0.000 0.492 39 L N 2.498 123.509 121.223 -0.353 0.000 2.334 39 L HA 0.555 4.895 4.340 -0.001 0.000 0.272 39 L C -0.720 175.941 176.870 -0.348 0.000 1.020 39 L CA -0.854 53.855 54.840 -0.218 0.000 0.812 39 L CB 0.903 42.905 42.059 -0.096 0.000 1.264 39 L HN 0.384 nan 8.230 nan 0.000 0.439 40 Y N -0.061 120.438 120.300 0.332 0.000 2.633 40 Y HA 0.509 5.058 4.550 -0.001 0.000 0.339 40 Y C -2.383 173.599 175.900 0.136 0.000 1.045 40 Y CA -2.615 55.652 58.100 0.277 0.000 1.098 40 Y CB 1.265 39.808 38.460 0.138 0.000 1.296 40 Y HN 0.342 nan 8.280 nan 0.000 0.494 41 P HA 0.091 nan 4.420 nan 0.000 0.278 41 P C 0.583 177.878 177.300 -0.008 0.000 1.238 41 P CA -0.331 62.615 63.100 -0.256 0.000 0.794 41 P CB 1.010 32.582 31.700 -0.212 0.000 0.955 42 L N 3.383 124.576 121.223 -0.051 0.000 2.089 42 L HA -0.241 4.098 4.340 -0.001 0.000 0.213 42 L C 1.928 178.904 176.870 0.176 0.000 1.079 42 L CA 2.890 57.808 54.840 0.131 0.000 0.758 42 L CB -1.738 40.310 42.059 -0.019 0.000 0.891 42 L HN 0.479 nan 8.230 nan 0.000 0.433 43 T N -3.925 110.642 114.554 0.023 0.000 2.915 43 T HA -0.139 4.210 4.350 -0.001 0.000 0.269 43 T C 1.766 176.418 174.700 -0.079 0.000 1.071 43 T CA 1.141 63.240 62.100 -0.002 0.000 1.132 43 T CB -0.767 68.081 68.868 -0.035 0.000 0.878 43 T HN 0.292 nan 8.240 nan 0.000 0.479 44 N N 0.982 119.572 118.700 -0.185 0.000 2.503 44 N HA -0.030 4.709 4.740 -0.001 0.000 0.189 44 N C -0.764 174.355 175.510 -0.651 0.000 1.048 44 N CA 0.751 53.534 53.050 -0.445 0.000 0.905 44 N CB -0.384 37.735 38.487 -0.613 0.000 0.951 44 N HN 0.608 nan 8.380 nan 0.000 0.446 45 Y N -0.908 119.312 120.300 -0.133 0.000 2.341 45 Y HA 0.338 4.887 4.550 -0.001 0.000 0.338 45 Y C 0.306 176.009 175.900 -0.329 0.000 0.965 45 Y CA -1.276 56.649 58.100 -0.292 0.000 1.108 45 Y CB 1.224 39.542 38.460 -0.235 0.000 1.180 45 Y HN -0.210 nan 8.280 nan 0.000 0.458 46 T N 0.100 114.465 114.554 -0.316 0.000 2.902 46 T HA 0.755 5.104 4.350 -0.001 0.000 0.283 46 T C -0.689 173.754 174.700 -0.427 0.000 1.009 46 T CA -0.646 61.322 62.100 -0.219 0.000 1.051 46 T CB 1.216 70.003 68.868 -0.135 0.000 0.999 46 T HN 0.278 nan 8.240 nan 0.000 0.474 47 F N -0.188 119.793 119.950 0.052 0.000 2.613 47 F HA 0.848 5.374 4.527 -0.001 0.000 0.342 47 F C 0.941 176.777 175.800 0.060 0.000 1.066 47 F CA -0.569 57.486 58.000 0.092 0.000 1.002 47 F CB 2.142 41.218 39.000 0.128 0.000 1.319 47 F HN 1.048 nan 8.300 nan 0.000 0.495 48 G N -0.664 108.319 108.800 0.305 0.000 2.708 48 G HA2 0.506 4.466 3.960 -0.001 0.000 0.289 48 G HA3 0.506 4.466 3.960 -0.001 0.000 0.289 48 G C -1.897 173.097 174.900 0.157 0.000 1.416 48 G CA -0.683 44.519 45.100 0.171 0.000 0.829 48 G HN 0.534 nan 8.290 nan 0.000 0.480 49 T N -0.392 114.224 114.554 0.102 0.000 2.807 49 T HA 0.636 4.986 4.350 -0.001 0.000 0.279 49 T C -0.037 174.704 174.700 0.068 0.000 0.993 49 T CA -0.553 61.596 62.100 0.080 0.000 0.970 49 T CB 0.736 69.637 68.868 0.055 0.000 0.950 49 T HN 0.834 nan 8.240 nan 0.000 0.441 50 K N 2.849 123.289 120.400 0.067 0.000 2.197 50 K HA 0.691 5.010 4.320 -0.001 0.000 0.247 50 K C -0.773 175.848 176.600 0.036 0.000 1.077 50 K CA -1.160 55.159 56.287 0.054 0.000 0.882 50 K CB 0.973 33.512 32.500 0.066 0.000 1.396 50 K HN 0.232 nan 8.250 nan 0.000 0.482 51 E N 1.494 121.713 120.200 0.031 0.000 2.331 51 E HA 0.240 4.589 4.350 -0.001 0.000 0.272 51 E C -2.260 174.332 176.600 -0.013 0.000 1.036 51 E CA -1.886 54.521 56.400 0.013 0.000 0.864 51 E CB 0.722 30.438 29.700 0.027 0.000 1.035 51 E HN 0.375 nan 8.360 nan 0.000 0.408 52 P HA -0.076 nan 4.420 nan 0.000 0.263 52 P C -0.541 176.677 177.300 -0.137 0.000 1.168 52 P CA 0.674 63.640 63.100 -0.222 0.000 0.759 52 P CB 0.339 31.777 31.700 -0.436 0.000 0.782 53 L N 4.138 125.287 121.223 -0.123 0.000 2.301 53 L HA 0.334 4.674 4.340 -0.001 0.000 0.278 53 L C -0.049 176.781 176.870 -0.066 0.000 1.022 53 L CA -0.795 54.042 54.840 -0.005 0.000 0.854 53 L CB 0.258 42.380 42.059 0.105 0.000 1.226 53 L HN 0.368 nan 8.230 nan 0.000 0.429 54 Y N 0.976 121.276 120.300 -0.001 0.000 2.314 54 Y HA 0.274 4.824 4.550 -0.001 0.000 0.334 54 Y C 1.173 177.077 175.900 0.006 0.000 1.266 54 Y CA -0.048 58.032 58.100 -0.034 0.000 1.391 54 Y CB 0.659 39.092 38.460 -0.045 0.000 1.306 54 Y HN 0.592 nan 8.280 nan 0.000 0.558 55 E N 2.075 122.379 120.200 0.173 0.000 2.338 55 E HA 0.137 4.486 4.350 -0.001 0.000 0.272 55 E C 0.578 177.220 176.600 0.069 0.000 1.029 55 E CA -0.823 55.640 56.400 0.105 0.000 0.872 55 E CB 0.255 29.994 29.700 0.066 0.000 1.015 55 E HN 0.540 nan 8.360 nan 0.000 0.417 56 K N 1.408 121.836 120.400 0.047 0.000 2.209 56 K HA -0.040 4.279 4.320 -0.001 0.000 0.204 56 K C -0.090 176.506 176.600 -0.008 0.000 1.048 56 K CA 0.859 57.158 56.287 0.020 0.000 0.940 56 K CB -0.361 32.150 32.500 0.019 0.000 0.729 56 K HN 0.734 nan 8.250 nan 0.000 0.451 57 D N -0.440 119.949 120.400 -0.018 0.000 2.354 57 D HA 0.073 4.712 4.640 -0.001 0.000 0.247 57 D C 0.991 177.256 176.300 -0.058 0.000 1.138 57 D CA 0.119 54.088 54.000 -0.052 0.000 0.958 57 D CB 1.321 42.069 40.800 -0.087 0.000 1.144 57 D HN -0.080 nan 8.370 nan 0.000 0.458 58 S N -0.042 115.613 115.700 -0.074 0.000 2.444 58 S HA 0.200 4.670 4.470 -0.001 0.000 0.223 58 S C 0.489 175.033 174.600 -0.094 0.000 1.054 58 S CA 0.423 58.577 58.200 -0.076 0.000 0.947 58 S CB 0.248 63.407 63.200 -0.069 0.000 0.850 58 S HN 0.360 nan 8.310 nan 0.000 0.527 59 S N -1.782 113.852 115.700 -0.110 0.000 2.800 59 S HA 0.618 5.088 4.470 -0.001 0.000 0.293 59 S C 1.150 175.655 174.600 -0.157 0.000 1.209 59 S CA -0.150 57.974 58.200 -0.126 0.000 0.884 59 S CB 0.586 63.729 63.200 -0.094 0.000 1.244 59 S HN 0.435 nan 8.310 nan 0.000 0.540 60 V N 0.742 120.575 119.914 -0.135 0.000 2.231 60 V HA -0.067 4.052 4.120 -0.001 0.000 0.248 60 V C 2.277 178.309 176.094 -0.103 0.000 1.054 60 V CA 3.102 65.325 62.300 -0.129 0.000 1.015 60 V CB -1.486 30.304 31.823 -0.054 0.000 0.638 60 V HN 0.907 nan 8.190 nan 0.000 0.444 61 A N -0.780 122.028 122.820 -0.020 0.000 2.021 61 A HA 0.394 4.714 4.320 -0.001 0.000 0.216 61 A C 2.509 180.089 177.584 -0.007 0.000 1.163 61 A CA 1.669 53.739 52.037 0.055 0.000 0.676 61 A CB -0.552 18.487 19.000 0.066 0.000 0.818 61 A HN 1.296 nan 8.150 nan 0.000 0.453 62 A N 0.132 122.915 122.820 -0.063 0.000 1.978 62 A HA -0.058 4.261 4.320 -0.001 0.000 0.220 62 A C 2.439 179.955 177.584 -0.114 0.000 1.170 62 A CA 2.453 54.446 52.037 -0.073 0.000 0.636 62 A CB -0.867 18.086 19.000 -0.078 0.000 0.810 62 A HN 0.681 nan 8.150 nan 0.000 0.448 63 R N -1.278 119.086 120.500 -0.228 0.000 2.081 63 R HA -0.063 4.277 4.340 -0.001 0.000 0.235 63 R C 1.850 177.979 176.300 -0.285 0.000 1.131 63 R CA 1.963 57.857 56.100 -0.343 0.000 0.960 63 R CB -1.475 28.467 30.300 -0.597 0.000 0.856 63 R HN 0.592 nan 8.270 nan 0.000 0.436 64 F N 0.273 120.217 119.950 -0.010 0.000 2.416 64 F HA 0.102 4.628 4.527 -0.001 0.000 0.296 64 F C 2.654 178.387 175.800 -0.111 0.000 1.099 64 F CA 0.906 58.900 58.000 -0.009 0.000 1.427 64 F CB -0.410 38.615 39.000 0.042 0.000 1.079 64 F HN 0.237 nan 8.300 nan 0.000 0.536 65 Q N 1.016 120.850 119.800 0.056 0.000 2.124 65 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 65 Q C 2.365 178.324 176.000 -0.068 0.000 0.977 65 Q CA 1.688 57.470 55.803 -0.035 0.000 0.850 65 Q CB -0.188 28.539 28.738 -0.018 0.000 0.901 65 Q HN 0.342 nan 8.270 nan 0.000 0.429 66 R N -0.852 119.622 120.500 -0.044 0.000 2.193 66 R HA 0.005 4.345 4.340 -0.001 0.000 0.213 66 R C 2.084 178.374 176.300 -0.015 0.000 1.055 66 R CA 1.029 57.110 56.100 -0.032 0.000 0.995 66 R CB -0.138 30.148 30.300 -0.025 0.000 0.893 66 R HN 0.390 nan 8.270 nan 0.000 0.459 67 M N 0.212 119.809 119.600 -0.006 0.000 2.288 67 M HA -0.105 4.375 4.480 -0.001 0.000 0.266 67 M C 2.330 178.587 176.300 -0.070 0.000 1.072 67 M CA 1.315 56.656 55.300 0.068 0.000 1.132 67 M CB -0.043 32.693 32.600 0.227 0.000 1.386 67 M HN 0.125 nan 8.290 nan 0.000 0.432 68 R N 0.464 120.694 120.500 -0.450 0.000 2.081 68 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 68 R C 1.702 177.893 176.300 -0.182 0.000 1.131 68 R CA 2.155 57.766 56.100 -0.815 0.000 0.960 68 R CB -0.179 29.609 30.300 -0.854 0.000 0.856 68 R HN 0.528 nan 8.270 nan 0.000 0.436 69 E N -0.197 119.949 120.200 -0.090 0.000 2.028 69 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 69 E C 2.219 178.855 176.600 0.061 0.000 0.988 69 E CA 1.361 57.759 56.400 -0.002 0.000 0.799 69 E CB -0.276 29.416 29.700 -0.013 0.000 0.755 69 E HN 0.595 nan 8.360 nan 0.000 0.447 70 E N 1.385 121.633 120.200 0.080 0.000 2.265 70 E HA -0.185 4.165 4.350 -0.001 0.000 0.196 70 E C 1.559 178.259 176.600 0.167 0.000 0.996 70 E CA 1.184 57.647 56.400 0.105 0.000 0.832 70 E CB -1.017 28.745 29.700 0.104 0.000 0.756 70 E HN 0.335 nan 8.360 nan 0.000 0.491 71 F N 2.035 122.037 119.950 0.087 0.000 2.186 71 F HA -0.067 4.460 4.527 -0.001 0.000 0.299 71 F C 1.640 177.514 175.800 0.123 0.000 1.090 71 F CA 1.920 60.013 58.000 0.155 0.000 1.307 71 F CB 0.221 39.408 39.000 0.312 0.000 1.019 71 F HN 0.170 nan 8.300 nan 0.000 0.489 72 D N 0.197 120.588 120.400 -0.015 0.000 2.312 72 D HA -0.105 4.534 4.640 -0.001 0.000 0.211 72 D C 1.793 178.029 176.300 -0.107 0.000 0.964 72 D CA 0.892 54.818 54.000 -0.124 0.000 0.877 72 D CB -0.027 40.778 40.800 0.009 0.000 0.924 72 D HN 0.473 nan 8.370 nan 0.000 0.515 73 K N 0.423 120.792 120.400 -0.052 0.000 2.214 73 K HA 0.141 4.460 4.320 -0.001 0.000 0.201 73 K C 1.976 178.555 176.600 -0.036 0.000 1.049 73 K CA 0.511 56.779 56.287 -0.031 0.000 0.978 73 K CB 0.595 33.095 32.500 0.001 0.000 0.842 73 K HN 0.180 nan 8.250 nan 0.000 0.474 74 I N -3.095 117.459 120.570 -0.027 0.000 4.225 74 I HA 0.406 4.576 4.170 -0.001 0.000 0.327 74 I C 0.575 176.677 176.117 -0.025 0.000 1.422 74 I CA -0.463 60.830 61.300 -0.012 0.000 1.150 74 I CB 0.866 38.884 38.000 0.030 0.000 1.192 74 I HN 0.171 nan 8.210 nan 0.000 0.440 75 G N 2.345 111.059 108.800 -0.143 0.000 2.527 75 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.227 75 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.227 75 G C -0.253 174.786 174.900 0.232 0.000 1.291 75 G CA -0.022 44.946 45.100 -0.219 0.000 0.904 75 G HN 0.404 nan 8.290 nan 0.000 0.577 76 M N 1.120 120.951 119.600 0.385 0.000 2.251 76 M HA 0.219 4.698 4.480 -0.001 0.000 0.343 76 M C 1.095 177.604 176.300 0.348 0.000 1.245 76 M CA 0.065 55.667 55.300 0.502 0.000 1.061 76 M CB 0.275 33.098 32.600 0.371 0.000 1.723 76 M HN 0.635 nan 8.290 nan 0.000 0.449 77 R N 4.978 125.672 120.500 0.323 0.000 2.389 77 R HA 0.207 4.547 4.340 -0.001 0.000 0.295 77 R C -0.981 175.418 176.300 0.166 0.000 1.075 77 R CA -0.100 56.130 56.100 0.216 0.000 1.005 77 R CB 0.578 30.995 30.300 0.196 0.000 0.987 77 R HN 0.698 nan 8.270 nan 0.000 0.452 78 R N 3.347 123.916 120.500 0.115 0.000 2.239 78 R HA 0.222 4.562 4.340 -0.001 0.000 0.332 78 R C -0.723 175.574 176.300 -0.005 0.000 0.988 78 R CA -0.520 55.614 56.100 0.056 0.000 0.859 78 R CB 1.865 32.208 30.300 0.070 0.000 1.148 78 R HN 0.536 nan 8.270 nan 0.000 0.482 79 T N 2.544 117.061 114.554 -0.061 0.000 2.875 79 T HA 0.396 4.745 4.350 -0.001 0.000 0.284 79 T C 0.120 174.759 174.700 -0.103 0.000 0.995 79 T CA -0.659 61.401 62.100 -0.067 0.000 1.060 79 T CB 1.567 70.398 68.868 -0.062 0.000 0.967 79 T HN 0.384 nan 8.240 nan 0.000 0.476 80 V N 0.534 120.415 119.914 -0.054 0.000 2.680 80 V HA 0.796 4.915 4.120 -0.001 0.000 0.309 80 V C -0.664 175.409 176.094 -0.034 0.000 1.052 80 V CA -0.952 61.343 62.300 -0.008 0.000 0.908 80 V CB 1.950 33.808 31.823 0.059 0.000 1.001 80 V HN 0.883 nan 8.190 nan 0.000 0.431 81 E N 1.364 121.556 120.200 -0.013 0.000 2.367 81 E HA 0.706 5.055 4.350 -0.001 0.000 0.273 81 E C -0.547 176.034 176.600 -0.032 0.000 0.903 81 E CA -0.744 55.616 56.400 -0.066 0.000 0.764 81 E CB 2.574 32.212 29.700 -0.103 0.000 1.252 81 E HN 1.135 nan 8.360 nan 0.000 0.446 82 G N 0.421 109.157 108.800 -0.107 0.000 2.415 82 G HA2 0.504 4.463 3.960 -0.001 0.000 0.327 82 G HA3 0.504 4.463 3.960 -0.001 0.000 0.327 82 G C -0.979 173.850 174.900 -0.117 0.000 1.182 82 G CA -0.382 44.654 45.100 -0.108 0.000 0.924 82 G HN 0.247 nan 8.290 nan 0.000 0.470 83 V N 3.080 122.951 119.914 -0.071 0.000 2.334 83 V HA 0.356 4.476 4.120 -0.001 0.000 0.281 83 V C -0.599 175.445 176.094 -0.084 0.000 1.016 83 V CA -0.600 61.655 62.300 -0.075 0.000 0.832 83 V CB 0.922 32.728 31.823 -0.028 0.000 0.999 83 V HN 0.490 nan 8.190 nan 0.000 0.439 84 L N 6.711 127.865 121.223 -0.115 0.000 2.322 84 L HA 0.638 4.978 4.340 -0.001 0.000 0.281 84 L C -0.319 176.490 176.870 -0.101 0.000 1.014 84 L CA -0.019 54.755 54.840 -0.110 0.000 0.815 84 L CB 1.659 43.619 42.059 -0.165 0.000 1.247 84 L HN 0.457 nan 8.230 nan 0.000 0.421 85 I N 3.922 124.440 120.570 -0.087 0.000 2.466 85 I HA 0.617 4.787 4.170 -0.001 0.000 0.289 85 I C -0.221 175.870 176.117 -0.043 0.000 1.026 85 I CA -0.907 60.334 61.300 -0.098 0.000 1.078 85 I CB 2.007 39.888 38.000 -0.198 0.000 1.249 85 I HN 0.381 nan 8.210 nan 0.000 0.429 86 V N 2.122 122.039 119.914 0.005 0.000 3.204 86 V HA 0.722 4.841 4.120 -0.001 0.000 0.316 86 V C -0.773 175.405 176.094 0.139 0.000 1.160 86 V CA -0.470 61.892 62.300 0.102 0.000 1.044 86 V CB 1.819 33.701 31.823 0.098 0.000 1.136 86 V HN 0.922 nan 8.190 nan 0.000 0.455 87 H N -1.013 118.116 119.070 0.099 0.000 2.797 87 H HA 0.877 5.433 4.556 -0.001 0.000 0.362 87 H C -0.936 174.369 175.328 -0.040 0.000 1.183 87 H CA -0.739 55.391 56.048 0.137 0.000 1.197 87 H CB 2.277 32.194 29.762 0.259 0.000 1.835 87 H HN 0.851 nan 8.280 nan 0.000 0.567 88 E N 0.467 120.648 120.200 -0.032 0.000 2.349 88 E HA 0.165 4.515 4.350 -0.001 0.000 0.290 88 E C -1.254 175.325 176.600 -0.035 0.000 0.901 88 E CA -0.733 55.454 56.400 -0.356 0.000 0.800 88 E CB 0.557 29.865 29.700 -0.652 0.000 1.303 88 E HN 1.032 nan 8.360 nan 0.000 0.397 89 H N 2.422 121.620 119.070 0.213 0.000 2.903 89 H HA -0.173 4.382 4.556 -0.001 0.000 0.285 89 H C -0.005 175.353 175.328 0.050 0.000 1.231 89 H CA 0.886 57.020 56.048 0.143 0.000 1.135 89 H CB -1.194 28.633 29.762 0.108 0.000 1.328 89 H HN 0.684 nan 8.280 nan 0.000 0.388 90 R N -2.624 117.918 120.500 0.070 0.000 3.774 90 R HA -0.161 4.178 4.340 -0.001 0.000 0.320 90 R C -0.866 175.093 176.300 -0.569 0.000 1.175 90 R CA 0.924 56.637 56.100 -0.645 0.000 0.849 90 R CB -1.384 28.573 30.300 -0.571 0.000 1.365 90 R HN 0.269 nan 8.270 nan 0.000 0.502 91 L N 0.245 121.468 121.223 0.000 0.000 2.409 91 L HA 0.548 4.887 4.340 -0.001 0.000 0.272 91 L C -2.469 174.563 176.870 0.270 0.000 0.980 91 L CA -2.110 52.800 54.840 0.117 0.000 0.826 91 L CB 1.786 43.945 42.059 0.167 0.000 1.268 91 L HN -0.278 nan 8.230 nan 0.000 0.407 92 P HA 0.217 nan 4.420 nan 0.000 0.268 92 P C -1.514 175.782 177.300 -0.007 0.000 1.204 92 P CA 0.174 63.323 63.100 0.082 0.000 0.768 92 P CB 0.376 31.988 31.700 -0.147 0.000 0.842 93 H N -0.073 118.952 119.070 -0.075 0.000 2.524 93 H HA 0.489 5.045 4.556 -0.001 0.000 0.353 93 H C -0.498 174.748 175.328 -0.137 0.000 1.136 93 H CA -0.835 55.141 56.048 -0.120 0.000 1.193 93 H CB 1.086 30.791 29.762 -0.095 0.000 1.558 93 H HN 0.020 nan 8.280 nan 0.000 0.515 94 V N 4.003 123.872 119.914 -0.074 0.000 2.427 94 V HA 0.184 4.303 4.120 -0.001 0.000 0.286 94 V C 0.104 176.135 176.094 -0.104 0.000 1.034 94 V CA -0.805 61.430 62.300 -0.109 0.000 0.893 94 V CB 1.230 32.958 31.823 -0.159 0.000 0.982 94 V HN 0.544 nan 8.190 nan 0.000 0.452 95 L N 6.394 127.556 121.223 -0.101 0.000 2.418 95 L HA 0.411 4.751 4.340 -0.001 0.000 0.274 95 L C -0.409 176.382 176.870 -0.133 0.000 1.135 95 L CA 0.232 55.007 54.840 -0.109 0.000 0.870 95 L CB 0.175 42.168 42.059 -0.110 0.000 1.154 95 L HN 0.424 nan 8.230 nan 0.000 0.462 96 L N 4.554 125.711 121.223 -0.111 0.000 2.354 96 L HA 0.586 4.926 4.340 -0.001 0.000 0.264 96 L C -0.670 176.173 176.870 -0.044 0.000 1.008 96 L CA -0.777 54.015 54.840 -0.080 0.000 0.819 96 L CB 2.400 44.434 42.059 -0.041 0.000 1.339 96 L HN 0.438 nan 8.230 nan 0.000 0.420 97 L N 1.867 123.043 121.223 -0.079 0.000 2.287 97 L HA 0.490 4.830 4.340 -0.001 0.000 0.287 97 L C -0.168 176.689 176.870 -0.021 0.000 1.022 97 L CA -0.203 54.577 54.840 -0.099 0.000 0.814 97 L CB 1.540 43.393 42.059 -0.343 0.000 1.217 97 L HN 0.600 nan 8.230 nan 0.000 0.420 98 Q N 2.846 122.654 119.800 0.013 0.000 2.180 98 Q HA 0.719 5.059 4.340 -0.001 0.000 0.241 98 Q C -1.593 174.395 176.000 -0.022 0.000 0.970 98 Q CA -0.820 54.856 55.803 -0.211 0.000 0.919 98 Q CB 2.046 30.567 28.738 -0.363 0.000 1.222 98 Q HN 0.495 nan 8.270 nan 0.000 0.482 99 L N 2.091 123.254 121.223 -0.100 0.000 2.661 99 L HA 0.535 4.874 4.340 -0.001 0.000 0.263 99 L C -0.306 176.541 176.870 -0.038 0.000 0.956 99 L CA 1.154 55.993 54.840 -0.002 0.000 0.918 99 L CB 1.290 43.446 42.059 0.162 0.000 1.280 99 L HN 0.851 nan 8.230 nan 0.000 0.416 100 G N 3.300 112.053 108.800 -0.079 0.000 2.498 100 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.251 100 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.251 100 G C 0.381 175.217 174.900 -0.106 0.000 1.170 100 G CA 0.239 45.292 45.100 -0.077 0.000 0.944 100 G HN 0.702 nan 8.290 nan 0.000 0.567 101 T N 0.324 114.817 114.554 -0.102 0.000 2.959 101 T HA 0.373 4.722 4.350 -0.001 0.000 0.254 101 T C 1.701 176.321 174.700 -0.135 0.000 1.003 101 T CA 2.118 64.160 62.100 -0.096 0.000 0.950 101 T CB 0.162 69.002 68.868 -0.047 0.000 1.090 101 T HN 1.656 nan 8.240 nan 0.000 0.503 102 T N -0.882 113.572 114.554 -0.167 0.000 3.328 102 T HA 0.401 4.750 4.350 -0.001 0.000 0.305 102 T C -0.483 174.107 174.700 -0.182 0.000 0.939 102 T CA -0.524 61.486 62.100 -0.149 0.000 0.950 102 T CB -0.461 68.390 68.868 -0.028 0.000 1.182 102 T HN 0.113 nan 8.240 nan 0.000 0.545 103 F N 2.315 121.980 119.950 -0.476 0.000 2.426 103 F HA 0.773 5.300 4.527 -0.001 0.000 0.348 103 F C -1.823 173.688 175.800 -0.481 0.000 1.124 103 F CA -2.340 55.465 58.000 -0.325 0.000 1.008 103 F CB 0.846 39.737 39.000 -0.181 0.000 1.139 103 F HN 0.052 nan 8.300 nan 0.000 0.452 104 F N 5.289 124.752 119.950 -0.812 0.000 2.540 104 F HA 0.521 5.048 4.527 -0.001 0.000 0.317 104 F C -0.465 174.877 175.800 -0.763 0.000 1.104 104 F CA -0.815 56.833 58.000 -0.588 0.000 0.913 104 F CB 2.149 41.028 39.000 -0.202 0.000 1.170 104 F HN 0.485 nan 8.300 nan 0.000 0.450 105 K N 2.152 122.319 120.400 -0.388 0.000 2.378 105 K HA 0.836 5.155 4.320 -0.001 0.000 0.244 105 K C -1.783 174.691 176.600 -0.210 0.000 1.039 105 K CA -0.888 55.212 56.287 -0.312 0.000 0.863 105 K CB 2.020 34.342 32.500 -0.298 0.000 1.326 105 K HN 0.631 nan 8.250 nan 0.000 0.460 106 L N 1.584 122.689 121.223 -0.197 0.000 2.379 106 L HA 0.447 4.786 4.340 -0.001 0.000 0.269 106 L C -2.055 174.682 176.870 -0.221 0.000 1.084 106 L CA -2.449 52.276 54.840 -0.192 0.000 0.802 106 L CB 1.441 43.398 42.059 -0.169 0.000 1.175 106 L HN 0.633 nan 8.230 nan 0.000 0.448 107 P HA 0.156 nan 4.420 nan 0.000 0.265 107 P C -0.333 176.828 177.300 -0.231 0.000 1.222 107 P CA 0.319 63.257 63.100 -0.269 0.000 0.767 107 P CB 0.801 32.314 31.700 -0.312 0.000 0.801 108 G N 1.418 110.099 108.800 -0.199 0.000 2.435 108 G HA2 0.669 4.629 3.960 -0.001 0.000 0.296 108 G HA3 0.669 4.629 3.960 -0.001 0.000 0.296 108 G C -0.792 174.042 174.900 -0.111 0.000 1.240 108 G CA 0.029 45.037 45.100 -0.153 0.000 0.872 108 G HN 0.730 nan 8.290 nan 0.000 0.480 109 G N -1.392 107.362 108.800 -0.077 0.000 2.345 109 G HA2 0.462 4.422 3.960 -0.001 0.000 0.285 109 G HA3 0.462 4.422 3.960 -0.001 0.000 0.285 109 G C -1.597 173.286 174.900 -0.028 0.000 1.297 109 G CA -0.498 44.576 45.100 -0.043 0.000 0.875 109 G HN 0.671 nan 8.290 nan 0.000 0.506 110 E N -0.277 119.918 120.200 -0.007 0.000 2.277 110 E HA 0.544 4.894 4.350 -0.001 0.000 0.274 110 E C -0.161 176.442 176.600 0.006 0.000 1.022 110 E CA -0.470 55.934 56.400 0.007 0.000 0.853 110 E CB 1.862 31.578 29.700 0.026 0.000 1.086 110 E HN 0.359 nan 8.360 nan 0.000 0.397 111 L N 2.488 123.719 121.223 0.013 0.000 2.375 111 L HA 0.243 4.582 4.340 -0.001 0.000 0.271 111 L C 0.197 177.084 176.870 0.028 0.000 1.107 111 L CA -0.381 54.468 54.840 0.015 0.000 0.806 111 L CB 0.599 42.670 42.059 0.019 0.000 1.146 111 L HN 0.476 nan 8.230 nan 0.000 0.447 112 N N 2.697 121.411 118.700 0.024 0.000 2.530 112 N HA 0.197 4.937 4.740 -0.001 0.000 0.273 112 N C -2.469 173.062 175.510 0.035 0.000 1.173 112 N CA -1.342 51.726 53.050 0.029 0.000 0.967 112 N CB 0.381 38.882 38.487 0.023 0.000 1.109 112 N HN 0.359 nan 8.380 nan 0.000 0.453 113 P HA -0.055 nan 4.420 nan 0.000 0.260 113 P C 0.886 178.208 177.300 0.037 0.000 1.172 113 P CA 1.034 64.159 63.100 0.041 0.000 0.760 113 P CB 0.313 32.035 31.700 0.036 0.000 0.773 114 G N 1.977 110.802 108.800 0.042 0.000 2.225 114 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.254 114 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.254 114 G C 0.289 175.209 174.900 0.034 0.000 0.988 114 G CA 0.060 45.182 45.100 0.038 0.000 0.625 114 G HN 0.637 nan 8.290 nan 0.000 0.527 115 E N 1.268 121.487 120.200 0.031 0.000 2.384 115 E HA 0.333 4.682 4.350 -0.001 0.000 0.266 115 E C 0.324 176.939 176.600 0.024 0.000 1.012 115 E CA -0.236 56.178 56.400 0.023 0.000 0.901 115 E CB 0.300 30.011 29.700 0.017 0.000 0.967 115 E HN 0.247 nan 8.360 nan 0.000 0.435 116 D N 3.320 123.729 120.400 0.015 0.000 2.390 116 D HA -0.087 4.552 4.640 -0.001 0.000 0.236 116 D C 0.679 176.978 176.300 -0.002 0.000 1.189 116 D CA 0.575 54.582 54.000 0.012 0.000 0.887 116 D CB 0.853 41.653 40.800 0.000 0.000 1.198 116 D HN 0.505 nan 8.370 nan 0.000 0.444 117 E N 0.861 121.063 120.200 0.004 0.000 2.028 117 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 117 E C 2.020 178.526 176.600 -0.157 0.000 0.984 117 E CA 0.826 57.221 56.400 -0.007 0.000 0.800 117 E CB 0.065 29.832 29.700 0.112 0.000 0.758 117 E HN 0.327 nan 8.360 nan 0.000 0.448 118 V N 1.919 121.685 119.914 -0.248 0.000 2.358 118 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 118 V C 2.193 178.158 176.094 -0.215 0.000 1.047 118 V CA 1.547 63.611 62.300 -0.393 0.000 1.035 118 V CB -0.504 31.123 31.823 -0.327 0.000 0.658 118 V HN 0.174 nan 8.190 nan 0.000 0.452 119 E N 0.956 121.087 120.200 -0.115 0.000 2.058 119 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 119 E C 2.382 178.944 176.600 -0.062 0.000 0.997 119 E CA 1.682 58.046 56.400 -0.061 0.000 0.801 119 E CB -0.848 28.836 29.700 -0.027 0.000 0.746 119 E HN 0.609 nan 8.360 nan 0.000 0.450 120 G N 1.507 110.266 108.800 -0.068 0.000 2.446 120 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 120 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 120 G C 1.623 176.462 174.900 -0.101 0.000 1.168 120 G CA 0.919 45.982 45.100 -0.061 0.000 0.771 120 G HN 0.223 nan 8.290 nan 0.000 0.551 121 L N 0.784 121.914 121.223 -0.156 0.000 1.989 121 L HA -0.001 4.338 4.340 -0.001 0.000 0.211 121 L C 2.765 179.471 176.870 -0.273 0.000 1.071 121 L CA 2.143 56.854 54.840 -0.214 0.000 0.749 121 L CB -0.794 41.100 42.059 -0.273 0.000 0.890 121 L HN 0.182 nan 8.230 nan 0.000 0.431 122 K N -0.825 119.442 120.400 -0.221 0.000 2.059 122 K HA -0.288 4.031 4.320 -0.001 0.000 0.212 122 K C 2.256 178.813 176.600 -0.072 0.000 1.050 122 K CA 2.237 58.437 56.287 -0.146 0.000 0.927 122 K CB -0.350 32.185 32.500 0.060 0.000 0.714 122 K HN 0.387 nan 8.250 nan 0.000 0.447 123 R N 1.213 121.692 120.500 -0.035 0.000 2.070 123 R HA -0.117 4.223 4.340 -0.001 0.000 0.233 123 R C 2.195 178.480 176.300 -0.025 0.000 1.137 123 R CA 1.379 57.486 56.100 0.012 0.000 0.945 123 R CB -0.435 29.868 30.300 0.006 0.000 0.845 123 R HN 0.125 nan 8.270 nan 0.000 0.430 124 L N 0.459 121.628 121.223 -0.089 0.000 2.265 124 L HA -0.150 4.189 4.340 -0.001 0.000 0.215 124 L C 2.497 179.270 176.870 -0.163 0.000 1.117 124 L CA 0.733 55.511 54.840 -0.103 0.000 0.782 124 L CB -0.148 41.841 42.059 -0.118 0.000 0.914 124 L HN 0.376 nan 8.230 nan 0.000 0.441 125 M N -1.360 118.061 119.600 -0.298 0.000 2.134 125 M HA -0.118 4.362 4.480 -0.001 0.000 0.262 125 M C 2.399 178.629 176.300 -0.117 0.000 1.076 125 M CA 1.639 56.630 55.300 -0.515 0.000 1.143 125 M CB -1.163 30.602 32.600 -1.393 0.000 1.346 125 M HN 0.099 nan 8.290 nan 0.000 0.421 126 T N 0.671 115.351 114.554 0.209 0.000 2.699 126 T HA -0.218 4.131 4.350 -0.001 0.000 0.268 126 T C 1.648 176.472 174.700 0.208 0.000 1.036 126 T CA 1.873 64.239 62.100 0.443 0.000 1.147 126 T CB -0.261 68.827 68.868 0.367 0.000 0.862 126 T HN 0.500 nan 8.240 nan 0.000 0.446 127 E N 0.042 120.302 120.200 0.100 0.000 2.338 127 E HA -0.074 4.275 4.350 -0.001 0.000 0.197 127 E C 1.600 178.232 176.600 0.054 0.000 1.007 127 E CA 0.774 57.214 56.400 0.066 0.000 0.849 127 E CB 0.048 29.768 29.700 0.033 0.000 0.774 127 E HN 0.450 nan 8.360 nan 0.000 0.506 128 I N -0.213 120.373 120.570 0.028 0.000 4.139 128 I HA 0.058 4.228 4.170 -0.001 0.000 0.320 128 I C 1.636 177.772 176.117 0.032 0.000 1.290 128 I CA 0.301 61.595 61.300 -0.009 0.000 1.253 128 I CB 0.387 38.318 38.000 -0.114 0.000 1.122 128 I HN 0.174 nan 8.210 nan 0.000 0.421 129 L N 0.079 121.371 121.223 0.114 0.000 3.327 129 L HA 0.330 4.670 4.340 -0.001 0.000 0.299 129 L C 1.161 178.276 176.870 0.409 0.000 1.201 129 L CA -0.152 54.825 54.840 0.227 0.000 1.059 129 L CB 0.776 42.897 42.059 0.103 0.000 1.488 129 L HN 0.093 nan 8.230 nan 0.000 0.609 130 G N 1.235 110.274 108.800 0.399 0.000 2.474 130 G HA2 0.278 4.237 3.960 -0.001 0.000 0.233 130 G HA3 0.278 4.237 3.960 -0.001 0.000 0.233 130 G C 0.490 175.506 174.900 0.192 0.000 1.278 130 G CA 0.109 45.411 45.100 0.337 0.000 0.861 130 G HN 0.340 nan 8.290 nan 0.000 0.567 131 R N 1.520 122.073 120.500 0.089 0.000 2.449 131 R HA 0.183 4.523 4.340 -0.001 0.000 0.296 131 R C 1.168 177.482 176.300 0.024 0.000 1.047 131 R CA -0.103 56.011 56.100 0.023 0.000 1.018 131 R CB -0.035 30.222 30.300 -0.072 0.000 0.962 131 R HN 0.669 nan 8.270 nan 0.000 0.428 132 Q N 1.093 120.912 119.800 0.032 0.000 2.515 132 Q HA -0.089 4.250 4.340 -0.001 0.000 0.212 132 Q C 0.750 176.753 176.000 0.004 0.000 0.970 132 Q CA 1.530 57.348 55.803 0.026 0.000 0.941 132 Q CB 0.316 29.075 28.738 0.034 0.000 0.998 132 Q HN 0.989 nan 8.270 nan 0.000 0.518 133 D N -1.578 118.813 120.400 -0.015 0.000 2.349 133 D HA 0.041 4.681 4.640 -0.001 0.000 0.224 133 D C 1.216 177.498 176.300 -0.029 0.000 1.029 133 D CA 0.796 54.779 54.000 -0.027 0.000 0.879 133 D CB -0.068 40.703 40.800 -0.048 0.000 0.906 133 D HN 0.179 nan 8.370 nan 0.000 0.528 134 G N -0.720 108.066 108.800 -0.022 0.000 2.234 134 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.260 134 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.260 134 G C 0.308 175.187 174.900 -0.033 0.000 0.987 134 G CA 0.335 45.423 45.100 -0.020 0.000 0.625 134 G HN 0.427 nan 8.290 nan 0.000 0.532 135 V N 2.347 122.232 119.914 -0.049 0.000 2.614 135 V HA 0.390 4.509 4.120 -0.001 0.000 0.291 135 V C 1.396 177.443 176.094 -0.080 0.000 1.049 135 V CA -0.318 61.943 62.300 -0.065 0.000 1.038 135 V CB 1.408 33.182 31.823 -0.081 0.000 0.980 135 V HN 0.372 nan 8.190 nan 0.000 0.481 136 L N 4.077 125.253 121.223 -0.080 0.000 2.456 136 L HA 0.216 4.555 4.340 -0.001 0.000 0.272 136 L C 0.289 177.065 176.870 -0.157 0.000 1.189 136 L CA 0.148 54.933 54.840 -0.092 0.000 0.846 136 L CB 0.531 42.547 42.059 -0.071 0.000 1.111 136 L HN 0.659 nan 8.230 nan 0.000 0.475 137 Q N 1.758 121.426 119.800 -0.219 0.000 2.314 137 Q HA 0.157 4.497 4.340 -0.001 0.000 0.259 137 Q C -1.059 174.676 176.000 -0.441 0.000 0.951 137 Q CA -0.418 55.130 55.803 -0.424 0.000 0.909 137 Q CB 1.212 29.544 28.738 -0.677 0.000 1.236 137 Q HN 0.333 nan 8.270 nan 0.000 0.444 138 D N 4.034 124.227 120.400 -0.346 0.000 2.441 138 D HA 0.156 4.795 4.640 -0.001 0.000 0.221 138 D C -1.190 174.999 176.300 -0.186 0.000 1.156 138 D CA -0.219 53.662 54.000 -0.198 0.000 0.896 138 D CB 0.248 40.988 40.800 -0.100 0.000 1.028 138 D HN 0.423 nan 8.370 nan 0.000 0.509 139 W N 3.217 124.528 121.300 0.017 0.000 2.303 139 W HA 0.287 4.946 4.660 -0.001 0.000 0.318 139 W C -0.003 176.514 176.519 -0.004 0.000 1.362 139 W CA -0.909 56.442 57.345 0.011 0.000 1.234 139 W CB 0.778 30.230 29.460 -0.014 0.000 1.248 139 W HN 0.048 nan 8.180 nan 0.000 0.546 140 V N 6.702 126.768 119.914 0.253 0.000 2.333 140 V HA 0.326 4.446 4.120 -0.001 0.000 0.274 140 V C -0.049 176.112 176.094 0.112 0.000 1.028 140 V CA -0.677 61.708 62.300 0.142 0.000 0.851 140 V CB 0.375 32.264 31.823 0.110 0.000 1.000 140 V HN 0.344 nan 8.190 nan 0.000 0.456 141 I N 4.565 125.170 120.570 0.058 0.000 2.466 141 I HA 0.444 4.614 4.170 -0.001 0.000 0.279 141 I C -0.064 176.064 176.117 0.018 0.000 1.033 141 I CA -0.134 61.171 61.300 0.008 0.000 1.123 141 I CB 1.746 39.673 38.000 -0.123 0.000 1.237 141 I HN 0.452 nan 8.210 nan 0.000 0.460 142 D N 2.739 123.184 120.400 0.075 0.000 2.473 142 D HA 0.119 4.758 4.640 -0.001 0.000 0.230 142 D C -0.338 176.068 176.300 0.177 0.000 1.097 142 D CA 0.513 54.573 54.000 0.100 0.000 0.861 142 D CB 0.631 41.481 40.800 0.083 0.000 1.114 142 D HN 0.442 nan 8.370 nan 0.000 0.500 143 D N -0.069 120.465 120.400 0.222 0.000 2.362 143 D HA 0.266 4.906 4.640 -0.001 0.000 0.247 143 D C -0.628 175.873 176.300 0.335 0.000 1.050 143 D CA -0.566 53.595 54.000 0.269 0.000 0.839 143 D CB 2.233 43.199 40.800 0.277 0.000 1.283 143 D HN -0.048 nan 8.370 nan 0.000 0.477 144 C N 3.535 122.953 119.300 0.197 0.000 2.347 144 C HA 0.538 4.997 4.460 -0.001 0.000 0.353 144 C C 1.379 176.334 174.990 -0.057 0.000 1.273 144 C CA -0.499 58.407 59.018 -0.188 0.000 1.861 144 C CB -1.276 26.285 27.740 -0.299 0.000 2.420 144 C HN 0.817 nan 8.230 nan 0.000 0.542 145 I N 3.561 124.080 120.570 -0.085 0.000 4.070 145 I HA 0.575 4.745 4.170 -0.001 0.000 0.328 145 I C 0.739 176.866 176.117 0.017 0.000 1.298 145 I CA 0.356 61.692 61.300 0.060 0.000 1.173 145 I CB -0.034 38.076 38.000 0.183 0.000 1.051 145 I HN 0.805 nan 8.210 nan 0.000 0.409 146 G N 0.715 109.476 108.800 -0.066 0.000 2.466 146 G HA2 0.332 4.291 3.960 -0.001 0.000 0.291 146 G HA3 0.332 4.291 3.960 -0.001 0.000 0.291 146 G C -2.200 172.646 174.900 -0.092 0.000 1.460 146 G CA -0.718 44.365 45.100 -0.029 0.000 0.791 146 G HN 0.058 nan 8.290 nan 0.000 0.505 147 N N -0.542 118.055 118.700 -0.172 0.000 2.249 147 N HA 0.582 5.322 4.740 -0.001 0.000 0.296 147 N C -1.715 173.473 175.510 -0.536 0.000 1.051 147 N CA -0.288 52.549 53.050 -0.355 0.000 0.815 147 N CB 2.397 40.566 38.487 -0.529 0.000 1.487 147 N HN 0.475 nan 8.380 nan 0.000 0.475 148 W N 1.086 122.063 121.300 -0.538 0.000 2.915 148 W HA 0.532 5.192 4.660 -0.001 0.000 0.337 148 W C -0.625 175.661 176.519 -0.389 0.000 1.102 148 W CA -0.596 56.552 57.345 -0.328 0.000 1.224 148 W CB 1.417 30.773 29.460 -0.173 0.000 1.416 148 W HN 0.228 nan 8.180 nan 0.000 0.503 149 W N 2.435 123.854 121.300 0.198 0.000 2.702 149 W HA 0.486 5.145 4.660 -0.001 0.000 0.331 149 W C -0.116 176.450 176.519 0.079 0.000 1.049 149 W CA -1.327 56.094 57.345 0.127 0.000 1.230 149 W CB 2.045 31.528 29.460 0.038 0.000 1.408 149 W HN 0.080 nan 8.180 nan 0.000 0.492 150 R N 4.574 125.223 120.500 0.248 0.000 2.204 150 R HA 0.175 4.515 4.340 -0.001 0.000 0.341 150 R C -1.386 174.939 176.300 0.041 0.000 1.035 150 R CA -1.340 54.822 56.100 0.103 0.000 0.887 150 R CB 1.331 31.668 30.300 0.061 0.000 1.114 150 R HN 0.090 nan 8.270 nan 0.000 0.473 151 P HA -0.068 nan 4.420 nan 0.000 0.220 151 P C -0.656 176.512 177.300 -0.219 0.000 1.152 151 P CA 0.956 64.019 63.100 -0.062 0.000 0.812 151 P CB 0.458 32.159 31.700 0.002 0.000 0.792 152 N N -1.657 116.899 118.700 -0.239 0.000 2.890 152 N HA 0.373 5.112 4.740 -0.001 0.000 0.317 152 N C -0.908 174.300 175.510 -0.502 0.000 1.355 152 N CA -0.841 51.967 53.050 -0.402 0.000 0.803 152 N CB 0.655 39.015 38.487 -0.211 0.000 1.465 152 N HN -0.263 nan 8.380 nan 0.000 0.591 153 F N 1.282 121.106 119.950 -0.210 0.000 2.669 153 F HA 0.344 4.870 4.527 -0.001 0.000 0.353 153 F C 0.033 175.403 175.800 -0.718 0.000 1.192 153 F CA 0.065 57.892 58.000 -0.289 0.000 1.317 153 F CB -0.838 38.084 39.000 -0.131 0.000 1.652 153 F HN 0.251 nan 8.300 nan 0.000 0.608 154 E N -0.153 119.613 120.200 -0.723 0.000 2.454 154 E HA 0.281 4.630 4.350 -0.001 0.000 0.279 154 E C -2.037 174.219 176.600 -0.575 0.000 1.029 154 E CA -1.845 54.010 56.400 -0.908 0.000 0.831 154 E CB 1.535 31.012 29.700 -0.371 0.000 1.405 154 E HN -0.145 nan 8.360 nan 0.000 0.463 155 P HA -0.008 nan 4.420 nan 0.000 0.217 155 P C -2.241 175.035 177.300 -0.040 0.000 1.150 155 P CA 0.895 64.032 63.100 0.061 0.000 0.832 155 P CB -0.840 30.915 31.700 0.092 0.000 0.787 156 P HA 0.059 nan 4.420 nan 0.000 0.264 156 P C -0.469 176.605 177.300 -0.376 0.000 1.193 156 P CA 0.863 63.814 63.100 -0.248 0.000 0.763 156 P CB 0.167 31.773 31.700 -0.156 0.000 0.810 157 Q N 1.942 121.447 119.800 -0.491 0.000 2.413 157 Q HA 0.609 4.948 4.340 -0.001 0.000 0.276 157 Q C -1.136 174.605 176.000 -0.431 0.000 1.099 157 Q CA -0.631 54.993 55.803 -0.299 0.000 0.814 157 Q CB 1.983 30.706 28.738 -0.025 0.000 1.379 157 Q HN 0.389 nan 8.270 nan 0.000 0.436 158 Y N -0.223 120.202 120.300 0.209 0.000 2.553 158 Y HA 0.334 4.883 4.550 -0.001 0.000 0.347 158 Y C -1.943 173.745 175.900 -0.353 0.000 1.019 158 Y CA -2.419 55.591 58.100 -0.149 0.000 1.032 158 Y CB 1.497 39.566 38.460 -0.651 0.000 1.284 158 Y HN 0.483 nan 8.280 nan 0.000 0.466 159 P HA 0.010 nan 4.420 nan 0.000 0.256 159 P C -1.309 176.007 177.300 0.026 0.000 1.335 159 P CA 0.758 63.395 63.100 -0.771 0.000 0.808 159 P CB -0.314 30.859 31.700 -0.879 0.000 1.305 160 Y N -3.139 117.281 120.300 0.201 0.000 2.609 160 Y HA 0.542 5.091 4.550 -0.001 0.000 0.336 160 Y C -0.478 175.394 175.900 -0.046 0.000 1.129 160 Y CA -1.993 56.159 58.100 0.087 0.000 1.040 160 Y CB 0.370 38.793 38.460 -0.061 0.000 1.310 160 Y HN -0.380 nan 8.280 nan 0.000 0.460 161 I N 4.136 124.476 120.570 -0.384 0.000 2.396 161 I HA 0.286 4.455 4.170 -0.001 0.000 0.289 161 I C -2.164 173.869 176.117 -0.139 0.000 1.056 161 I CA -1.657 59.380 61.300 -0.438 0.000 1.365 161 I CB 0.688 38.240 38.000 -0.747 0.000 1.407 161 I HN 0.423 nan 8.210 nan 0.000 0.509 162 P HA 0.082 nan 4.420 nan 0.000 0.272 162 P C 0.360 177.560 177.300 -0.166 0.000 1.230 162 P CA -0.313 62.753 63.100 -0.056 0.000 0.788 162 P CB 0.849 32.469 31.700 -0.133 0.000 0.949 163 A N 1.779 124.568 122.820 -0.051 0.000 2.121 163 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 163 A C 1.583 179.156 177.584 -0.020 0.000 1.154 163 A CA 1.299 53.308 52.037 -0.047 0.000 0.679 163 A CB -1.236 17.755 19.000 -0.016 0.000 0.795 163 A HN 0.774 nan 8.150 nan 0.000 0.458 164 H N -1.852 117.178 119.070 -0.066 0.000 2.575 164 H HA 0.269 4.825 4.556 -0.001 0.000 0.267 164 H C 0.126 175.419 175.328 -0.059 0.000 0.966 164 H CA -0.320 55.694 56.048 -0.057 0.000 1.165 164 H CB -0.344 29.390 29.762 -0.048 0.000 1.433 164 H HN 0.250 nan 8.280 nan 0.000 0.544 165 I N 3.597 123.836 120.570 -0.550 0.000 2.371 165 I HA 0.019 4.188 4.170 -0.001 0.000 0.290 165 I C 1.325 177.305 176.117 -0.229 0.000 1.028 165 I CA 0.222 61.280 61.300 -0.403 0.000 1.345 165 I CB 1.600 39.332 38.000 -0.446 0.000 1.407 165 I HN 0.243 nan 8.210 nan 0.000 0.501 166 T N 2.315 116.785 114.554 -0.140 0.000 3.000 166 T HA 0.207 4.557 4.350 -0.001 0.000 0.248 166 T C 0.665 175.327 174.700 -0.064 0.000 1.034 166 T CA 0.016 62.059 62.100 -0.097 0.000 1.060 166 T CB 0.314 69.154 68.868 -0.047 0.000 0.983 166 T HN 0.504 nan 8.240 nan 0.000 0.482 167 K N 2.888 123.267 120.400 -0.035 0.000 2.752 167 K HA 0.371 4.691 4.320 -0.001 0.000 0.199 167 K C -3.075 173.535 176.600 0.016 0.000 1.069 167 K CA -1.706 54.611 56.287 0.050 0.000 1.033 167 K CB 1.952 34.540 32.500 0.148 0.000 1.229 167 K HN 0.234 nan 8.250 nan 0.000 0.572 168 P HA 0.112 nan 4.420 nan 0.000 0.274 168 P C -0.025 177.251 177.300 -0.039 0.000 1.231 168 P CA -0.443 62.635 63.100 -0.037 0.000 0.790 168 P CB 1.127 32.871 31.700 0.074 0.000 0.951 169 K N 0.262 120.526 120.400 -0.227 0.000 2.243 169 K HA 0.057 4.377 4.320 -0.001 0.000 0.201 169 K C 0.817 177.423 176.600 0.011 0.000 1.051 169 K CA 0.957 57.004 56.287 -0.399 0.000 0.970 169 K CB 0.268 32.384 32.500 -0.640 0.000 0.755 169 K HN 0.601 nan 8.250 nan 0.000 0.465 170 E N 0.085 120.349 120.200 0.107 0.000 2.331 170 E HA 0.147 4.496 4.350 -0.001 0.000 0.275 170 E C -1.550 175.202 176.600 0.255 0.000 0.895 170 E CA -0.475 56.030 56.400 0.176 0.000 0.753 170 E CB 1.505 31.285 29.700 0.134 0.000 1.216 170 E HN 0.185 nan 8.360 nan 0.000 0.434 171 H N 4.770 123.887 119.070 0.080 0.000 2.887 171 H HA 0.299 4.855 4.556 -0.001 0.000 0.300 171 H C -1.177 174.056 175.328 -0.158 0.000 1.038 171 H CA -0.757 55.225 56.048 -0.111 0.000 1.352 171 H CB 1.042 30.820 29.762 0.027 0.000 1.473 171 H HN 0.311 nan 8.280 nan 0.000 0.503 172 K N 4.800 125.048 120.400 -0.253 0.000 2.205 172 K HA 0.194 4.514 4.320 -0.001 0.000 0.279 172 K C -0.883 175.476 176.600 -0.402 0.000 1.027 172 K CA -0.546 55.583 56.287 -0.263 0.000 0.932 172 K CB 0.924 33.356 32.500 -0.112 0.000 1.032 172 K HN 0.556 nan 8.250 nan 0.000 0.466 173 K N 4.071 124.257 120.400 -0.358 0.000 2.371 173 K HA 0.414 4.733 4.320 -0.001 0.000 0.251 173 K C -1.685 174.772 176.600 -0.238 0.000 0.934 173 K CA -0.736 55.348 56.287 -0.339 0.000 0.798 173 K CB 1.012 33.291 32.500 -0.369 0.000 1.204 173 K HN 0.360 nan 8.250 nan 0.000 0.427 174 L N 4.063 125.086 121.223 -0.334 0.000 2.362 174 L HA 0.599 4.938 4.340 -0.001 0.000 0.271 174 L C -1.206 175.397 176.870 -0.445 0.000 1.002 174 L CA -0.298 54.405 54.840 -0.229 0.000 0.818 174 L CB 1.405 43.413 42.059 -0.085 0.000 1.298 174 L HN 0.561 nan 8.230 nan 0.000 0.420 175 F N 1.739 121.671 119.950 -0.030 0.000 2.588 175 F HA 0.549 5.076 4.527 -0.001 0.000 0.314 175 F C -0.348 175.432 175.800 -0.034 0.000 1.069 175 F CA -0.750 57.242 58.000 -0.014 0.000 0.931 175 F CB 1.879 40.860 39.000 -0.033 0.000 1.260 175 F HN 0.190 nan 8.300 nan 0.000 0.465 176 L N 3.067 124.397 121.223 0.179 0.000 2.281 176 L HA 0.549 4.889 4.340 -0.001 0.000 0.285 176 L C -0.999 175.898 176.870 0.045 0.000 1.074 176 L CA -0.425 54.437 54.840 0.037 0.000 0.817 176 L CB 0.606 42.593 42.059 -0.119 0.000 1.168 176 L HN 0.378 nan 8.230 nan 0.000 0.434 177 V N 5.361 125.283 119.914 0.013 0.000 2.364 177 V HA 0.228 4.347 4.120 -0.001 0.000 0.272 177 V C 0.007 176.139 176.094 0.064 0.000 1.036 177 V CA -0.585 61.738 62.300 0.039 0.000 0.880 177 V CB 1.141 32.962 31.823 -0.004 0.000 0.991 177 V HN 0.711 nan 8.190 nan 0.000 0.460 178 Q N 5.071 124.927 119.800 0.094 0.000 2.344 178 Q HA 0.410 4.749 4.340 -0.001 0.000 0.253 178 Q C -0.461 175.649 176.000 0.182 0.000 1.050 178 Q CA -0.200 55.670 55.803 0.111 0.000 0.912 178 Q CB 0.985 29.780 28.738 0.096 0.000 1.258 178 Q HN 0.621 nan 8.270 nan 0.000 0.443 179 L N 2.136 123.485 121.223 0.210 0.000 2.476 179 L HA 0.018 4.357 4.340 -0.001 0.000 0.264 179 L C 0.344 177.413 176.870 0.331 0.000 1.224 179 L CA -0.129 54.883 54.840 0.288 0.000 0.821 179 L CB 0.117 42.323 42.059 0.246 0.000 1.101 179 L HN 0.515 nan 8.230 nan 0.000 0.488 180 Q N -0.282 119.676 119.800 0.264 0.000 2.204 180 Q HA 0.164 4.504 4.340 -0.001 0.000 0.254 180 Q C 0.600 176.470 176.000 -0.217 0.000 0.981 180 Q CA -0.643 55.215 55.803 0.091 0.000 0.897 180 Q CB 1.038 29.770 28.738 -0.010 0.000 1.273 180 Q HN 0.470 nan 8.270 nan 0.000 0.464 181 E N 0.500 120.261 120.200 -0.731 0.000 2.233 181 E HA -0.276 4.073 4.350 -0.001 0.000 0.210 181 E C -0.477 175.566 176.600 -0.928 0.000 1.046 181 E CA 1.621 57.172 56.400 -1.415 0.000 0.844 181 E CB 0.302 29.529 29.700 -0.788 0.000 0.741 181 E HN 0.343 nan 8.360 nan 0.000 0.465 182 K N -1.930 118.131 120.400 -0.565 0.000 2.551 182 K HA 0.687 5.007 4.320 -0.001 0.000 0.269 182 K C -1.631 174.779 176.600 -0.317 0.000 0.949 182 K CA -0.247 55.716 56.287 -0.541 0.000 0.849 182 K CB 2.445 34.692 32.500 -0.422 0.000 1.411 182 K HN 0.057 nan 8.250 nan 0.000 0.432 183 A N 1.070 123.689 122.820 -0.335 0.000 2.549 183 A HA 0.609 4.928 4.320 -0.001 0.000 0.291 183 A C -2.378 174.801 177.584 -0.676 0.000 1.034 183 A CA -0.714 51.059 52.037 -0.440 0.000 0.655 183 A CB 1.187 19.922 19.000 -0.442 0.000 1.299 183 A HN 0.495 nan 8.150 nan 0.000 0.427 184 L N 0.848 121.635 121.223 -0.727 0.000 2.349 184 L HA 0.922 5.261 4.340 -0.001 0.000 0.278 184 L C -1.769 174.722 176.870 -0.632 0.000 0.996 184 L CA -0.361 54.098 54.840 -0.634 0.000 0.825 184 L CB 0.802 42.667 42.059 -0.323 0.000 1.243 184 L HN 0.551 nan 8.230 nan 0.000 0.412 185 F N 3.372 123.219 119.950 -0.172 0.000 2.541 185 F HA 0.883 5.410 4.527 -0.001 0.000 0.331 185 F C 0.387 176.249 175.800 0.104 0.000 1.057 185 F CA -0.645 57.362 58.000 0.011 0.000 0.975 185 F CB 1.752 40.824 39.000 0.121 0.000 1.246 185 F HN 0.606 nan 8.300 nan 0.000 0.484 186 A N 0.938 123.973 122.820 0.358 0.000 2.343 186 A HA 0.753 5.072 4.320 -0.001 0.000 0.308 186 A C -1.594 176.129 177.584 0.232 0.000 1.092 186 A CA -0.664 51.521 52.037 0.246 0.000 0.751 186 A CB 0.997 20.093 19.000 0.159 0.000 1.203 186 A HN 0.509 nan 8.150 nan 0.000 0.452 187 V N 4.193 124.231 119.914 0.206 0.000 2.370 187 V HA 0.339 4.458 4.120 -0.001 0.000 0.283 187 V C -2.357 173.806 176.094 0.116 0.000 1.023 187 V CA -1.920 60.471 62.300 0.152 0.000 0.857 187 V CB 1.361 33.259 31.823 0.125 0.000 0.985 187 V HN 0.757 nan 8.190 nan 0.000 0.443 188 P HA 0.059 nan 4.420 nan 0.000 0.261 188 P C 0.957 178.287 177.300 0.050 0.000 1.173 188 P CA 0.590 63.750 63.100 0.101 0.000 0.760 188 P CB 0.456 32.279 31.700 0.205 0.000 0.783 189 K N 4.040 124.431 120.400 -0.016 0.000 2.152 189 K HA -0.232 4.088 4.320 -0.001 0.000 0.206 189 K C 1.280 177.826 176.600 -0.090 0.000 1.048 189 K CA 2.276 58.541 56.287 -0.038 0.000 0.933 189 K CB -1.481 30.994 32.500 -0.041 0.000 0.721 189 K HN 0.676 nan 8.250 nan 0.000 0.447 190 N N -0.754 117.828 118.700 -0.197 0.000 2.207 190 N HA -0.027 4.712 4.740 -0.001 0.000 0.182 190 N C 0.476 175.821 175.510 -0.276 0.000 1.020 190 N CA 0.613 53.480 53.050 -0.304 0.000 0.858 190 N CB -0.635 37.522 38.487 -0.549 0.000 0.991 190 N HN 0.626 nan 8.380 nan 0.000 0.427 191 Y N 0.560 120.799 120.300 -0.101 0.000 2.326 191 Y HA 0.278 4.828 4.550 -0.001 0.000 0.333 191 Y C 1.065 176.920 175.900 -0.074 0.000 1.240 191 Y CA -0.288 57.763 58.100 -0.083 0.000 1.365 191 Y CB 0.746 39.160 38.460 -0.076 0.000 1.289 191 Y HN -0.229 nan 8.280 nan 0.000 0.548 192 K N 1.810 122.271 120.400 0.101 0.000 2.352 192 K HA 0.540 4.860 4.320 -0.001 0.000 0.240 192 K C -1.507 175.084 176.600 -0.014 0.000 1.017 192 K CA -1.066 55.234 56.287 0.021 0.000 0.851 192 K CB 2.441 34.939 32.500 -0.003 0.000 1.261 192 K HN 0.575 nan 8.250 nan 0.000 0.451 193 L N 1.447 122.611 121.223 -0.098 0.000 2.333 193 L HA 0.407 4.747 4.340 -0.001 0.000 0.280 193 L C -0.899 175.883 176.870 -0.147 0.000 1.004 193 L CA -0.891 53.845 54.840 -0.173 0.000 0.820 193 L CB 1.618 43.445 42.059 -0.387 0.000 1.247 193 L HN 0.348 nan 8.230 nan 0.000 0.416 194 V N 1.993 121.869 119.914 -0.064 0.000 2.628 194 V HA 0.824 4.943 4.120 -0.001 0.000 0.306 194 V C 0.104 176.158 176.094 -0.066 0.000 1.045 194 V CA -0.779 61.502 62.300 -0.031 0.000 0.905 194 V CB 1.442 33.308 31.823 0.072 0.000 0.997 194 V HN 0.815 nan 8.190 nan 0.000 0.436 195 A N 3.246 126.037 122.820 -0.048 0.000 2.366 195 A HA 0.824 5.144 4.320 -0.001 0.000 0.322 195 A C 0.441 178.058 177.584 0.056 0.000 1.397 195 A CA 0.034 52.068 52.037 -0.006 0.000 0.984 195 A CB -0.085 18.899 19.000 -0.026 0.000 1.149 195 A HN 1.823 nan 8.150 nan 0.000 0.540 196 A N 5.485 128.268 122.820 -0.062 0.000 2.260 196 A HA 0.733 5.052 4.320 -0.001 0.000 0.308 196 A C -2.525 174.825 177.584 -0.389 0.000 1.254 196 A CA -1.770 50.137 52.037 -0.217 0.000 0.874 196 A CB 0.213 18.975 19.000 -0.397 0.000 1.153 196 A HN 0.595 nan 8.150 nan 0.000 0.527 197 P HA 0.102 nan 4.420 nan 0.000 0.271 197 P C 1.041 177.817 177.300 -0.873 0.000 1.216 197 P CA -0.251 62.156 63.100 -1.155 0.000 0.776 197 P CB 0.802 31.700 31.700 -1.336 0.000 0.881 198 L N 2.228 123.109 121.223 -0.569 0.000 2.051 198 L HA -0.249 4.091 4.340 -0.001 0.000 0.214 198 L C 2.457 179.189 176.870 -0.230 0.000 1.076 198 L CA 2.053 56.718 54.840 -0.291 0.000 0.758 198 L CB -1.019 40.979 42.059 -0.102 0.000 0.890 198 L HN 0.405 nan 8.230 nan 0.000 0.433 199 F N 0.116 120.004 119.950 -0.103 0.000 2.293 199 F HA -0.121 4.405 4.527 -0.001 0.000 0.300 199 F C 2.305 178.096 175.800 -0.015 0.000 1.086 199 F CA 1.068 59.050 58.000 -0.029 0.000 1.375 199 F CB -0.762 38.217 39.000 -0.035 0.000 1.045 199 F HN -0.008 nan 8.300 nan 0.000 0.516 200 E N 1.330 121.218 120.200 -0.520 0.000 2.347 200 E HA -0.054 4.296 4.350 -0.001 0.000 0.196 200 E C 1.646 178.085 176.600 -0.269 0.000 1.008 200 E CA 1.149 57.387 56.400 -0.269 0.000 0.852 200 E CB -0.413 29.051 29.700 -0.393 0.000 0.783 200 E HN 0.617 nan 8.360 nan 0.000 0.505 201 L N -0.862 120.142 121.223 -0.365 0.000 2.221 201 L HA 0.127 4.466 4.340 -0.001 0.000 0.202 201 L C 0.774 177.589 176.870 -0.092 0.000 1.074 201 L CA -0.134 54.462 54.840 -0.406 0.000 0.795 201 L CB -0.469 41.323 42.059 -0.446 0.000 0.960 201 L HN 0.087 nan 8.230 nan 0.000 0.458 202 Y N 2.687 122.929 120.300 -0.097 0.000 2.811 202 Y HA -0.161 4.388 4.550 -0.001 0.000 0.334 202 Y C 0.918 176.835 175.900 0.029 0.000 1.247 202 Y CA 0.271 58.365 58.100 -0.010 0.000 1.526 202 Y CB -0.012 38.465 38.460 0.029 0.000 1.284 202 Y HN 0.197 nan 8.280 nan 0.000 0.586 203 D N 3.092 123.111 120.400 -0.635 0.000 2.792 203 D HA -0.296 4.343 4.640 -0.001 0.000 0.231 203 D C -0.971 175.257 176.300 -0.120 0.000 1.160 203 D CA 1.292 55.033 54.000 -0.432 0.000 0.697 203 D CB -1.298 39.213 40.800 -0.482 0.000 1.070 203 D HN 0.594 nan 8.370 nan 0.000 0.426 204 N N -0.982 117.693 118.700 -0.041 0.000 2.818 204 N HA 0.521 5.261 4.740 -0.001 0.000 0.301 204 N C 0.822 176.395 175.510 0.105 0.000 1.821 204 N CA 0.343 53.437 53.050 0.073 0.000 0.930 204 N CB 0.242 38.835 38.487 0.176 0.000 1.263 204 N HN 0.155 nan 8.380 nan 0.000 0.487 205 A N 1.115 123.957 122.820 0.038 0.000 1.968 205 A HA 0.095 4.415 4.320 -0.001 0.000 0.217 205 A C -0.522 177.083 177.584 0.035 0.000 1.169 205 A CA 0.985 53.044 52.037 0.037 0.000 0.638 205 A CB -0.744 18.267 19.000 0.018 0.000 0.812 205 A HN 0.375 nan 8.150 nan 0.000 0.446 206 P HA -0.051 nan 4.420 nan 0.000 0.217 206 P C 1.711 178.996 177.300 -0.025 0.000 1.151 206 P CA 1.611 64.717 63.100 0.010 0.000 0.828 206 P CB -0.271 31.437 31.700 0.013 0.000 0.788 207 G N -1.932 106.845 108.800 -0.038 0.000 2.408 207 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 207 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 207 G C 0.601 175.173 174.900 -0.547 0.000 1.150 207 G CA 0.783 45.717 45.100 -0.277 0.000 0.776 207 G HN 0.297 nan 8.290 nan 0.000 0.542 208 Y N -0.401 119.882 120.300 -0.027 0.000 2.666 208 Y HA 0.432 4.982 4.550 -0.001 0.000 0.260 208 Y C 1.259 177.115 175.900 -0.072 0.000 1.089 208 Y CA -0.435 57.628 58.100 -0.062 0.000 1.246 208 Y CB 0.800 39.158 38.460 -0.169 0.000 1.353 208 Y HN 0.436 nan 8.280 nan 0.000 0.558 209 G N 1.967 110.797 108.800 0.049 0.000 2.787 209 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.685 209 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.685 209 G C -1.979 172.875 174.900 -0.077 0.000 1.437 209 G CA -0.431 44.656 45.100 -0.022 0.000 0.872 209 G HN 0.050 nan 8.290 nan 0.000 0.566 210 P HA 0.031 nan 4.420 nan 0.000 0.225 210 P C 1.967 179.019 177.300 -0.413 0.000 1.156 210 P CA 1.054 64.063 63.100 -0.153 0.000 0.787 210 P CB 0.210 31.874 31.700 -0.060 0.000 0.802 211 I N -0.288 119.863 120.570 -0.698 0.000 2.141 211 I HA -0.169 4.001 4.170 -0.001 0.000 0.236 211 I C 2.609 178.509 176.117 -0.361 0.000 1.071 211 I CA 1.249 62.005 61.300 -0.907 0.000 1.345 211 I CB -0.572 36.807 38.000 -1.035 0.000 1.066 211 I HN -0.235 nan 8.210 nan 0.000 0.406 212 I N 0.512 120.928 120.570 -0.257 0.000 2.286 212 I HA -0.270 3.900 4.170 -0.001 0.000 0.248 212 I C 2.627 178.657 176.117 -0.144 0.000 1.115 212 I CA 1.580 62.775 61.300 -0.175 0.000 1.392 212 I CB -0.381 37.531 38.000 -0.147 0.000 1.065 212 I HN 0.317 nan 8.210 nan 0.000 0.418 213 S N -0.080 115.561 115.700 -0.098 0.000 2.447 213 S HA -0.109 4.360 4.470 -0.001 0.000 0.233 213 S C 1.704 176.292 174.600 -0.021 0.000 1.006 213 S CA 0.965 59.124 58.200 -0.068 0.000 0.957 213 S CB -0.532 62.658 63.200 -0.016 0.000 0.773 213 S HN 0.505 nan 8.310 nan 0.000 0.507 214 S N 0.409 116.126 115.700 0.028 0.000 2.583 214 S HA 0.410 4.880 4.470 -0.001 0.000 0.239 214 S C 1.158 175.837 174.600 0.132 0.000 0.966 214 S CA -0.542 57.731 58.200 0.122 0.000 0.973 214 S CB -0.473 62.866 63.200 0.233 0.000 0.794 214 S HN 0.456 nan 8.310 nan 0.000 0.463 215 L N 0.681 121.940 121.223 0.060 0.000 2.156 215 L HA 0.080 4.420 4.340 -0.001 0.000 0.208 215 L C -0.786 176.147 176.870 0.104 0.000 1.095 215 L CA 0.688 55.567 54.840 0.065 0.000 0.770 215 L CB -1.570 40.480 42.059 -0.015 0.000 0.914 215 L HN 0.254 nan 8.230 nan 0.000 0.439 216 P HA -0.222 nan 4.420 nan 0.000 0.215 216 P C 1.376 178.773 177.300 0.162 0.000 1.163 216 P CA 1.403 64.586 63.100 0.138 0.000 0.894 216 P CB 0.051 31.872 31.700 0.202 0.000 0.791 217 Q N -0.728 119.184 119.800 0.187 0.000 2.061 217 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 217 Q C 2.277 178.349 176.000 0.120 0.000 0.984 217 Q CA 1.413 57.308 55.803 0.153 0.000 0.846 217 Q CB -1.221 27.616 28.738 0.166 0.000 0.902 217 Q HN 0.237 nan 8.270 nan 0.000 0.421 218 L N -0.186 121.122 121.223 0.141 0.000 2.046 218 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 218 L C 2.088 179.078 176.870 0.201 0.000 1.077 218 L CA 0.941 55.865 54.840 0.139 0.000 0.747 218 L CB -0.604 41.556 42.059 0.169 0.000 0.896 218 L HN 0.281 nan 8.230 nan 0.000 0.432 219 L N 0.026 121.414 121.223 0.276 0.000 2.456 219 L HA -0.120 4.220 4.340 -0.001 0.000 0.224 219 L C 2.631 179.739 176.870 0.396 0.000 1.148 219 L CA 1.053 56.187 54.840 0.491 0.000 0.825 219 L CB -0.567 41.764 42.059 0.453 0.000 0.937 219 L HN 0.389 nan 8.230 nan 0.000 0.450 220 S N 0.371 116.168 115.700 0.161 0.000 2.561 220 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 220 S C 1.907 176.448 174.600 -0.097 0.000 0.977 220 S CA 0.066 58.311 58.200 0.075 0.000 0.926 220 S CB -0.209 63.025 63.200 0.057 0.000 0.769 220 S HN 0.594 nan 8.310 nan 0.000 0.533 221 R N -0.472 119.854 120.500 -0.290 0.000 2.276 221 R HA 0.226 4.566 4.340 -0.001 0.000 0.196 221 R C -0.527 175.433 176.300 -0.568 0.000 0.961 221 R CA -0.098 55.737 56.100 -0.441 0.000 1.024 221 R CB -0.431 29.549 30.300 -0.534 0.000 0.940 221 R HN 0.396 nan 8.270 nan 0.000 0.480 222 F N 2.329 122.061 119.950 -0.364 0.000 2.399 222 F HA 0.191 4.717 4.527 -0.001 0.000 0.342 222 F C 0.820 176.133 175.800 -0.812 0.000 1.106 222 F CA -1.155 56.453 58.000 -0.654 0.000 1.196 222 F CB 0.651 39.074 39.000 -0.961 0.000 1.163 222 F HN -0.002 nan 8.300 nan 0.000 0.547 223 N N 4.073 122.551 118.700 -0.369 0.000 2.602 223 N HA 0.136 4.876 4.740 -0.001 0.000 0.238 223 N C -1.301 174.021 175.510 -0.314 0.000 1.084 223 N CA -0.265 52.612 53.050 -0.289 0.000 0.952 223 N CB 0.077 38.480 38.487 -0.140 0.000 1.244 223 N HN 0.254 nan 8.380 nan 0.000 0.512 224 F N 2.751 122.623 119.950 -0.129 0.000 2.443 224 F HA 0.314 4.840 4.527 -0.001 0.000 0.353 224 F C 1.030 176.517 175.800 -0.522 0.000 1.101 224 F CA -0.563 57.233 58.000 -0.339 0.000 1.226 224 F CB 0.681 39.389 39.000 -0.487 0.000 1.140 224 F HN 0.213 nan 8.300 nan 0.000 0.557 225 I N 4.359 124.784 120.570 -0.241 0.000 2.297 225 I HA 0.064 4.233 4.170 -0.001 0.000 0.291 225 I C -0.684 175.194 176.117 -0.398 0.000 1.033 225 I CA -0.781 60.354 61.300 -0.275 0.000 1.253 225 I CB 0.282 38.191 38.000 -0.152 0.000 1.396 225 I HN 0.464 nan 8.210 nan 0.000 0.476 226 Y N 5.081 125.289 120.300 -0.154 0.000 2.636 226 Y HA 0.173 4.723 4.550 -0.001 0.000 0.341 226 Y C 0.800 176.556 175.900 -0.241 0.000 1.169 226 Y CA -0.532 57.336 58.100 -0.387 0.000 1.498 226 Y CB -0.583 37.556 38.460 -0.535 0.000 1.362 226 Y HN 0.416 nan 8.280 nan 0.000 0.494 227 N N 2.873 121.545 118.700 -0.046 0.000 2.431 227 N HA 0.222 4.961 4.740 -0.001 0.000 0.265 227 N C 0.236 175.916 175.510 0.283 0.000 1.184 227 N CA -0.076 53.024 53.050 0.084 0.000 0.943 227 N CB 0.734 39.243 38.487 0.037 0.000 1.080 227 N HN 0.516 nan 8.380 nan 0.000 0.477 228 L N 0.454 121.805 121.223 0.215 0.000 2.436 228 L HA 0.580 4.919 4.340 -0.001 0.000 0.265 228 L C 1.325 178.286 176.870 0.152 0.000 1.168 228 L CA -0.694 54.272 54.840 0.210 0.000 0.815 228 L CB -1.068 41.076 42.059 0.142 0.000 1.109 228 L HN 0.741 nan 8.230 nan 0.000 0.462 229 E N 0.000 120.262 120.200 0.104 0.000 2.725 229 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 229 E CA 0.000 56.432 56.400 0.053 0.000 0.976 229 E CB 0.000 29.709 29.700 0.014 0.000 0.812 229 E HN 0.000 nan 8.360 nan 0.000 0.440