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 1t5w_1_A DATA FIRST_RESID 2 DATA SEQUENCE KEEHVIIQAE FYLNPDQSGE FMFDFDGDEI FHVDMAKKET VWRLEEFGRF DATA SEQUENCE ASFEAQGALA NIAVDKANLE IMTKRSNYTP ITNVPPEVTV LTNSPVELRE DATA SEQUENCE PNVLIcFIDK FTPPVVNVTW LRNGKPVTTG VSETVFLPRE DHLFRKFHYL DATA SEQUENCE PFLPSTEDVY DcRVEHWGLD EPLLKHWEFD 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.574 176.600 -0.043 0.000 0.988 2 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 2 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 3 E N 0.778 120.940 120.200 -0.062 0.000 2.278 3 E HA 0.183 4.543 4.350 0.016 0.000 0.272 3 E C -0.646 175.875 176.600 -0.131 0.000 0.890 3 E CA -0.131 56.225 56.400 -0.075 0.000 0.770 3 E CB 1.823 31.484 29.700 -0.065 0.000 1.212 3 E HN 0.536 nan 8.360 nan 0.000 0.415 4 E N 2.711 122.812 120.200 -0.165 0.000 2.140 4 E HA 0.048 4.408 4.350 0.016 0.000 0.191 4 E C 0.104 176.293 176.600 -0.686 0.000 0.973 4 E CA 0.577 56.755 56.400 -0.371 0.000 0.829 4 E CB 0.348 29.869 29.700 -0.298 0.000 0.781 4 E HN 0.456 nan 8.360 nan 0.000 0.466 5 H N -0.996 118.029 119.070 -0.076 0.000 3.037 5 H HA 0.428 4.994 4.556 0.016 0.000 0.355 5 H C -1.173 174.057 175.328 -0.164 0.000 1.263 5 H CA -0.672 55.273 56.048 -0.172 0.000 1.129 5 H CB 2.056 31.760 29.762 -0.097 0.000 1.861 5 H HN -0.186 nan 8.280 nan 0.000 0.546 6 V N 3.088 122.923 119.914 -0.132 0.000 2.668 6 V HA 0.370 4.500 4.120 0.016 0.000 0.304 6 V C -0.143 175.884 176.094 -0.112 0.000 1.071 6 V CA -0.552 61.689 62.300 -0.098 0.000 0.894 6 V CB 2.248 34.008 31.823 -0.106 0.000 1.008 6 V HN 0.504 nan 8.190 nan 0.000 0.425 7 I N 5.458 126.032 120.570 0.007 0.000 2.433 7 I HA 0.578 4.758 4.170 0.016 0.000 0.292 7 I C -0.814 175.284 176.117 -0.031 0.000 1.001 7 I CA -0.492 60.856 61.300 0.081 0.000 1.119 7 I CB 1.929 40.061 38.000 0.221 0.000 1.289 7 I HN 0.437 nan 8.210 nan 0.000 0.438 8 I N 5.588 126.088 120.570 -0.116 0.000 2.498 8 I HA 0.280 4.460 4.170 0.016 0.000 0.290 8 I C -0.470 175.300 176.117 -0.579 0.000 1.032 8 I CA -0.590 60.556 61.300 -0.257 0.000 1.073 8 I CB 2.106 40.001 38.000 -0.174 0.000 1.251 8 I HN 0.560 nan 8.210 nan 0.000 0.426 9 Q N 5.605 124.958 119.800 -0.745 0.000 2.368 9 Q HA 0.705 5.055 4.340 0.016 0.000 0.256 9 Q C -1.236 174.384 176.000 -0.632 0.000 0.980 9 Q CA -0.541 54.575 55.803 -1.146 0.000 0.887 9 Q CB 1.536 29.641 28.738 -1.056 0.000 1.221 9 Q HN 0.805 nan 8.270 nan 0.000 0.458 10 A N 4.597 127.072 122.820 -0.575 0.000 2.365 10 A HA 0.704 5.034 4.320 0.016 0.000 0.318 10 A C -1.228 176.190 177.584 -0.276 0.000 1.091 10 A CA -0.633 51.229 52.037 -0.293 0.000 0.763 10 A CB 1.161 20.085 19.000 -0.126 0.000 1.248 10 A HN 0.860 nan 8.150 nan 0.000 0.442 11 E N 0.562 120.710 120.200 -0.087 0.000 2.390 11 E HA 0.754 5.114 4.350 0.016 0.000 0.277 11 E C -1.323 175.386 176.600 0.181 0.000 0.939 11 E CA -0.717 55.675 56.400 -0.012 0.000 0.769 11 E CB 1.975 31.705 29.700 0.050 0.000 1.251 11 E HN 0.902 nan 8.360 nan 0.000 0.450 12 F N -0.678 119.354 119.950 0.136 0.000 2.686 12 F HA 0.734 5.270 4.527 0.015 0.000 0.311 12 F C -2.132 173.769 175.800 0.169 0.000 1.128 12 F CA -1.292 56.789 58.000 0.134 0.000 0.946 12 F CB 1.381 40.447 39.000 0.110 0.000 1.336 12 F HN 0.542 nan 8.300 nan 0.000 0.457 13 Y N 2.141 122.709 120.300 0.447 0.000 2.433 13 Y HA 0.715 5.275 4.550 0.017 0.000 0.337 13 Y C -2.055 174.012 175.900 0.279 0.000 1.026 13 Y CA -1.201 57.081 58.100 0.303 0.000 1.037 13 Y CB 2.015 40.565 38.460 0.150 0.000 1.245 13 Y HN 0.937 nan 8.280 nan 0.000 0.443 14 L N 6.328 127.464 121.223 -0.146 0.000 2.356 14 L HA 0.620 4.970 4.340 0.016 0.000 0.277 14 L C -1.637 175.200 176.870 -0.054 0.000 0.996 14 L CA -0.310 54.499 54.840 -0.051 0.000 0.822 14 L CB 1.321 43.323 42.059 -0.094 0.000 1.256 14 L HN 0.659 nan 8.230 nan 0.000 0.413 15 N N 4.753 123.494 118.700 0.068 0.000 2.370 15 N HA 0.587 5.337 4.740 0.016 0.000 0.303 15 N C -2.037 173.497 175.510 0.039 0.000 1.103 15 N CA -1.286 51.819 53.050 0.091 0.000 0.848 15 N CB 1.921 40.495 38.487 0.146 0.000 1.235 15 N HN 0.498 nan 8.380 nan 0.000 0.496 16 P HA 0.143 nan 4.420 nan 0.000 0.249 16 P C -0.409 176.918 177.300 0.044 0.000 1.229 16 P CA 0.374 63.499 63.100 0.042 0.000 0.788 16 P CB 0.490 32.198 31.700 0.014 0.000 1.072 17 D N 0.853 121.273 120.400 0.033 0.000 2.221 17 D HA -0.145 4.505 4.640 0.016 0.000 0.204 17 D C 0.620 176.922 176.300 0.004 0.000 0.982 17 D CA 0.795 54.818 54.000 0.037 0.000 0.857 17 D CB -0.340 40.493 40.800 0.054 0.000 0.934 17 D HN 0.187 nan 8.370 nan 0.000 0.475 18 Q N -0.902 118.868 119.800 -0.049 0.000 2.481 18 Q HA -0.146 4.204 4.340 0.016 0.000 0.283 18 Q C -0.870 174.957 176.000 -0.287 0.000 1.292 18 Q CA 0.208 55.957 55.803 -0.091 0.000 0.819 18 Q CB -2.092 26.719 28.738 0.121 0.000 1.202 18 Q HN 0.212 nan 8.270 nan 0.000 0.446 19 S N -0.290 115.171 115.700 -0.398 0.000 2.489 19 S HA 0.769 5.248 4.470 0.016 0.000 0.291 19 S C 0.389 174.747 174.600 -0.403 0.000 1.151 19 S CA -0.081 57.981 58.200 -0.231 0.000 1.082 19 S CB 1.915 65.116 63.200 0.001 0.000 1.019 19 S HN 0.448 nan 8.310 nan 0.000 0.492 20 G N 0.926 109.568 108.800 -0.264 0.000 2.605 20 G HA2 0.705 4.675 3.960 0.016 0.000 0.296 20 G HA3 0.705 4.675 3.960 0.016 0.000 0.296 20 G C -1.576 173.048 174.900 -0.460 0.000 1.304 20 G CA -0.583 44.349 45.100 -0.280 0.000 0.941 20 G HN 0.601 nan 8.290 nan 0.000 0.475 21 E N -0.700 119.094 120.200 -0.678 0.000 2.363 21 E HA 0.538 4.898 4.350 0.016 0.000 0.281 21 E C -2.304 174.203 176.600 -0.155 0.000 0.953 21 E CA -0.760 55.343 56.400 -0.494 0.000 0.778 21 E CB 2.475 31.631 29.700 -0.907 0.000 1.220 21 E HN 0.326 nan 8.360 nan 0.000 0.431 22 F N 5.398 125.299 119.950 -0.082 0.000 2.562 22 F HA 0.571 5.107 4.527 0.016 0.000 0.319 22 F C -1.439 174.367 175.800 0.010 0.000 1.154 22 F CA -0.452 57.547 58.000 -0.002 0.000 0.931 22 F CB 1.280 40.335 39.000 0.092 0.000 1.198 22 F HN 0.554 nan 8.300 nan 0.000 0.444 23 M N 4.482 123.826 119.600 -0.427 0.000 2.644 23 M HA 0.661 5.151 4.480 0.016 0.000 0.273 23 M C -2.350 173.598 176.300 -0.587 0.000 1.253 23 M CA -0.649 54.436 55.300 -0.358 0.000 0.852 23 M CB 1.875 34.408 32.600 -0.112 0.000 1.708 23 M HN 0.291 nan 8.290 nan 0.000 0.471 24 F N 0.814 120.259 119.950 -0.843 0.000 2.508 24 F HA 0.707 5.244 4.527 0.016 0.000 0.325 24 F C -0.625 174.994 175.800 -0.303 0.000 1.090 24 F CA -0.147 57.480 58.000 -0.621 0.000 0.945 24 F CB 1.573 40.103 39.000 -0.782 0.000 1.156 24 F HN 0.734 nan 8.300 nan 0.000 0.463 25 D N 3.167 123.539 120.400 -0.046 0.000 2.646 25 D HA 0.240 4.889 4.640 0.016 0.000 0.245 25 D C -1.855 174.535 176.300 0.149 0.000 1.099 25 D CA -0.260 53.770 54.000 0.050 0.000 0.849 25 D CB 1.828 42.617 40.800 -0.018 0.000 1.448 25 D HN 0.333 nan 8.370 nan 0.000 0.489 26 F N 3.295 123.268 119.950 0.040 0.000 2.460 26 F HA 0.241 4.777 4.527 0.016 0.000 0.341 26 F C -0.123 175.708 175.800 0.053 0.000 1.130 26 F CA -0.659 57.364 58.000 0.039 0.000 0.962 26 F CB 0.773 39.781 39.000 0.013 0.000 1.171 26 F HN 0.250 nan 8.300 nan 0.000 0.436 27 D N 4.629 124.741 120.400 -0.480 0.000 2.701 27 D HA -0.193 4.456 4.640 0.016 0.000 0.235 27 D C 1.264 177.521 176.300 -0.072 0.000 1.155 27 D CA 1.874 55.684 54.000 -0.318 0.000 0.649 27 D CB -1.118 39.437 40.800 -0.409 0.000 1.050 27 D HN 1.240 nan 8.370 nan 0.000 0.425 28 G N -1.030 107.762 108.800 -0.013 0.000 2.195 28 G HA2 -0.270 3.699 3.960 0.016 0.000 0.246 28 G HA3 -0.270 3.699 3.960 0.016 0.000 0.246 28 G C -0.128 174.841 174.900 0.114 0.000 0.984 28 G CA 0.276 45.410 45.100 0.056 0.000 0.633 28 G HN 0.468 nan 8.290 nan 0.000 0.525 29 D N 0.684 121.168 120.400 0.141 0.000 2.185 29 D HA 0.404 5.053 4.640 0.016 0.000 0.247 29 D C 0.083 176.504 176.300 0.201 0.000 1.027 29 D CA -0.372 53.731 54.000 0.172 0.000 0.861 29 D CB 1.527 42.449 40.800 0.202 0.000 1.202 29 D HN 0.426 nan 8.370 nan 0.000 0.453 30 E N 2.357 122.671 120.200 0.191 0.000 2.290 30 E HA 0.070 4.430 4.350 0.016 0.000 0.277 30 E C 0.679 177.454 176.600 0.291 0.000 1.035 30 E CA -0.259 56.255 56.400 0.189 0.000 0.873 30 E CB 0.680 30.483 29.700 0.171 0.000 1.029 30 E HN 0.426 nan 8.360 nan 0.000 0.419 31 I N 4.809 125.529 120.570 0.250 0.000 2.339 31 I HA 0.032 4.212 4.170 0.016 0.000 0.245 31 I C 0.481 176.942 176.117 0.573 0.000 1.096 31 I CA 0.585 62.125 61.300 0.400 0.000 1.408 31 I CB -0.059 38.102 38.000 0.268 0.000 1.092 31 I HN 0.490 nan 8.210 nan 0.000 0.423 32 F N -0.196 119.877 119.950 0.204 0.000 2.842 32 F HA 0.483 5.019 4.527 0.016 0.000 0.319 32 F C -1.022 174.818 175.800 0.067 0.000 1.159 32 F CA -1.285 56.719 58.000 0.007 0.000 0.902 32 F CB 0.778 39.450 39.000 -0.547 0.000 1.311 32 F HN -0.014 nan 8.300 nan 0.000 0.453 33 H N -0.540 118.654 119.070 0.207 0.000 2.977 33 H HA 0.801 5.366 4.556 0.016 0.000 0.350 33 H C -2.078 173.426 175.328 0.295 0.000 1.238 33 H CA -1.208 54.947 56.048 0.179 0.000 1.124 33 H CB 1.443 31.260 29.762 0.092 0.000 1.866 33 H HN 0.702 nan 8.280 nan 0.000 0.550 34 V N 2.015 122.109 119.914 0.300 0.000 2.347 34 V HA 0.049 4.179 4.120 0.016 0.000 0.280 34 V C 0.230 176.409 176.094 0.141 0.000 1.021 34 V CA -0.588 61.804 62.300 0.154 0.000 0.847 34 V CB 1.036 32.994 31.823 0.224 0.000 0.990 34 V HN 0.745 nan 8.190 nan 0.000 0.444 35 D N 5.495 125.904 120.400 0.014 0.000 2.363 35 D HA 0.059 4.708 4.640 0.016 0.000 0.263 35 D C 1.035 177.388 176.300 0.088 0.000 1.258 35 D CA -0.194 53.859 54.000 0.088 0.000 0.907 35 D CB 1.179 41.998 40.800 0.033 0.000 1.107 35 D HN 0.318 nan 8.370 nan 0.000 0.495 36 M N 3.334 123.002 119.600 0.113 0.000 2.229 36 M HA -0.099 4.391 4.480 0.016 0.000 0.264 36 M C 1.915 178.258 176.300 0.070 0.000 1.063 36 M CA 0.775 56.129 55.300 0.089 0.000 1.114 36 M CB -1.182 31.475 32.600 0.096 0.000 1.387 36 M HN 0.511 nan 8.290 nan 0.000 0.420 37 A N 0.627 123.490 122.820 0.072 0.000 1.854 37 A HA -0.114 4.215 4.320 0.016 0.000 0.214 37 A C 2.174 179.784 177.584 0.045 0.000 1.192 37 A CA 1.328 53.400 52.037 0.059 0.000 0.611 37 A CB -0.383 18.654 19.000 0.062 0.000 0.832 37 A HN 0.468 nan 8.150 nan 0.000 0.442 38 K N -0.461 119.964 120.400 0.042 0.000 2.426 38 K HA 0.088 4.418 4.320 0.016 0.000 0.193 38 K C -0.488 176.122 176.600 0.017 0.000 1.028 38 K CA 0.225 56.529 56.287 0.028 0.000 1.047 38 K CB 0.085 32.601 32.500 0.027 0.000 0.821 38 K HN 0.405 nan 8.250 nan 0.000 0.513 39 K N 1.954 122.367 120.400 0.021 0.000 3.257 39 K HA -0.222 4.107 4.320 0.016 0.000 0.270 39 K C -0.884 175.710 176.600 -0.009 0.000 0.984 39 K CA 0.993 57.285 56.287 0.008 0.000 0.739 39 K CB -1.698 30.802 32.500 0.001 0.000 1.351 39 K HN 0.544 nan 8.250 nan 0.000 0.463 40 E N -1.482 118.711 120.200 -0.012 0.000 2.393 40 E HA 0.418 4.777 4.350 0.016 0.000 0.273 40 E C -0.932 175.623 176.600 -0.074 0.000 0.918 40 E CA -1.217 55.162 56.400 -0.034 0.000 0.773 40 E CB 1.456 31.142 29.700 -0.023 0.000 1.275 40 E HN -0.026 nan 8.360 nan 0.000 0.451 41 T N 1.340 115.823 114.554 -0.117 0.000 2.761 41 T HA 0.272 4.632 4.350 0.016 0.000 0.296 41 T C -0.398 174.078 174.700 -0.374 0.000 0.934 41 T CA -0.426 61.502 62.100 -0.286 0.000 1.091 41 T CB 0.488 69.089 68.868 -0.446 0.000 0.896 41 T HN 0.286 nan 8.240 nan 0.000 0.515 42 V N 4.838 124.497 119.914 -0.425 0.000 2.334 42 V HA 0.318 4.448 4.120 0.016 0.000 0.281 42 V C -0.451 175.515 176.094 -0.214 0.000 1.016 42 V CA -1.226 60.889 62.300 -0.309 0.000 0.832 42 V CB 0.493 32.075 31.823 -0.402 0.000 0.999 42 V HN 0.845 nan 8.190 nan 0.000 0.439 43 W N 3.770 125.140 121.300 0.117 0.000 2.218 43 W HA 0.478 5.147 4.660 0.016 0.000 0.326 43 W C 1.474 178.080 176.519 0.145 0.000 1.276 43 W CA -0.519 56.959 57.345 0.223 0.000 1.210 43 W CB 0.494 30.072 29.460 0.196 0.000 1.143 43 W HN 0.461 nan 8.180 nan 0.000 0.563 44 R N 1.687 122.428 120.500 0.402 0.000 2.081 44 R HA 0.022 4.372 4.340 0.016 0.000 0.235 44 R C -0.001 176.251 176.300 -0.080 0.000 1.131 44 R CA 1.500 57.707 56.100 0.178 0.000 0.960 44 R CB -0.416 30.023 30.300 0.231 0.000 0.856 44 R HN 0.522 nan 8.270 nan 0.000 0.436 45 L N 0.863 121.831 121.223 -0.424 0.000 2.356 45 L HA 0.256 4.606 4.340 0.016 0.000 0.277 45 L C 1.046 177.678 176.870 -0.398 0.000 0.996 45 L CA -0.680 53.795 54.840 -0.607 0.000 0.822 45 L CB 1.765 43.149 42.059 -1.124 0.000 1.256 45 L HN 0.181 nan 8.230 nan 0.000 0.413 46 E N 3.082 123.179 120.200 -0.170 0.000 2.108 46 E HA -0.266 4.093 4.350 0.016 0.000 0.203 46 E C 1.444 178.004 176.600 -0.067 0.000 1.022 46 E CA 2.324 58.691 56.400 -0.055 0.000 0.823 46 E CB 0.306 29.980 29.700 -0.042 0.000 0.744 46 E HN 0.786 nan 8.360 nan 0.000 0.456 47 E N -0.269 119.881 120.200 -0.083 0.000 2.265 47 E HA -0.184 4.176 4.350 0.016 0.000 0.196 47 E C 1.992 178.718 176.600 0.209 0.000 0.996 47 E CA 0.670 57.116 56.400 0.077 0.000 0.832 47 E CB -0.683 29.090 29.700 0.123 0.000 0.756 47 E HN 0.246 nan 8.360 nan 0.000 0.491 48 F N 2.191 122.064 119.950 -0.128 0.000 2.161 48 F HA 0.016 4.554 4.527 0.017 0.000 0.300 48 F C 2.671 178.006 175.800 -0.775 0.000 1.089 48 F CA 1.104 58.916 58.000 -0.313 0.000 1.282 48 F CB -1.383 37.563 39.000 -0.090 0.000 1.010 48 F HN 0.195 nan 8.300 nan 0.000 0.485 49 G N -0.492 107.794 108.800 -0.856 0.000 2.509 49 G HA2 -0.204 3.765 3.960 0.016 0.000 0.218 49 G HA3 -0.204 3.765 3.960 0.016 0.000 0.218 49 G C 1.784 176.395 174.900 -0.481 0.000 1.124 49 G CA 0.133 44.504 45.100 -1.215 0.000 0.776 49 G HN 0.285 nan 8.290 nan 0.000 0.547 50 R N -1.040 119.328 120.500 -0.219 0.000 2.297 50 R HA 0.206 4.555 4.340 0.016 0.000 0.197 50 R C 1.039 177.126 176.300 -0.355 0.000 0.943 50 R CA 0.144 56.102 56.100 -0.237 0.000 1.038 50 R CB 0.023 30.181 30.300 -0.238 0.000 0.957 50 R HN 0.422 nan 8.270 nan 0.000 0.484 51 F N -0.536 119.251 119.950 -0.273 0.000 2.712 51 F HA 0.387 4.923 4.527 0.016 0.000 0.297 51 F C 0.865 176.526 175.800 -0.232 0.000 1.114 51 F CA -0.307 57.564 58.000 -0.216 0.000 1.305 51 F CB 0.573 39.456 39.000 -0.194 0.000 1.086 51 F HN -0.131 nan 8.300 nan 0.000 0.599 52 A N -0.554 122.162 122.820 -0.173 0.000 2.567 52 A HA 0.797 5.126 4.320 0.016 0.000 0.289 52 A C -0.740 176.777 177.584 -0.111 0.000 1.177 52 A CA -0.065 51.892 52.037 -0.133 0.000 0.694 52 A CB 1.001 19.952 19.000 -0.083 0.000 1.292 52 A HN 0.048 nan 8.150 nan 0.000 0.425 53 S N -0.917 114.869 115.700 0.143 0.000 2.607 53 S HA 0.860 5.339 4.470 0.016 0.000 0.273 53 S C -1.257 173.524 174.600 0.300 0.000 1.148 53 S CA -0.539 57.841 58.200 0.301 0.000 0.833 53 S CB 1.619 64.889 63.200 0.118 0.000 1.130 53 S HN 1.972 nan 8.310 nan 0.000 0.470 54 F N 0.536 120.471 119.950 -0.026 0.000 2.604 54 F HA 0.439 4.976 4.527 0.016 0.000 0.316 54 F C -1.192 174.495 175.800 -0.187 0.000 1.136 54 F CA -0.470 57.398 58.000 -0.219 0.000 0.989 54 F CB 1.692 40.301 39.000 -0.652 0.000 1.258 54 F HN 0.787 nan 8.300 nan 0.000 0.451 55 E N 5.045 124.710 120.200 -0.892 0.000 2.104 55 E HA 0.343 4.703 4.350 0.016 0.000 0.278 55 E C 0.670 176.774 176.600 -0.826 0.000 1.127 55 E CA 0.208 56.213 56.400 -0.658 0.000 0.897 55 E CB 1.440 30.856 29.700 -0.473 0.000 1.043 55 E HN 0.786 nan 8.360 nan 0.000 0.410 56 A N 4.314 126.916 122.820 -0.364 0.000 1.986 56 A HA -0.269 4.061 4.320 0.016 0.000 0.220 56 A C 1.928 179.397 177.584 -0.192 0.000 1.171 56 A CA 1.257 53.201 52.037 -0.155 0.000 0.640 56 A CB -0.138 18.825 19.000 -0.061 0.000 0.811 56 A HN 0.557 nan 8.150 nan 0.000 0.451 57 Q N -0.553 119.119 119.800 -0.213 0.000 2.096 57 Q HA -0.212 4.138 4.340 0.016 0.000 0.208 57 Q C 2.207 178.104 176.000 -0.172 0.000 0.993 57 Q CA 1.811 57.518 55.803 -0.160 0.000 0.862 57 Q CB -1.195 27.457 28.738 -0.143 0.000 0.915 57 Q HN 0.674 nan 8.270 nan 0.000 0.416 58 G N 0.831 109.480 108.800 -0.251 0.000 2.442 58 G HA2 -0.185 3.784 3.960 0.016 0.000 0.219 58 G HA3 -0.185 3.784 3.960 0.016 0.000 0.219 58 G C 1.591 176.381 174.900 -0.184 0.000 1.141 58 G CA 1.365 46.356 45.100 -0.182 0.000 0.763 58 G HN 0.480 nan 8.290 nan 0.000 0.554 59 A N 0.612 123.231 122.820 -0.336 0.000 1.898 59 A HA 0.118 4.448 4.320 0.016 0.000 0.216 59 A C 2.361 179.814 177.584 -0.218 0.000 1.181 59 A CA 1.124 52.770 52.037 -0.651 0.000 0.620 59 A CB -0.343 18.129 19.000 -0.879 0.000 0.819 59 A HN 0.281 nan 8.150 nan 0.000 0.442 60 L N -0.600 120.550 121.223 -0.121 0.000 2.079 60 L HA -0.202 4.147 4.340 0.016 0.000 0.210 60 L C 3.000 179.858 176.870 -0.019 0.000 1.081 60 L CA 2.028 56.847 54.840 -0.036 0.000 0.752 60 L CB -1.592 40.449 42.059 -0.031 0.000 0.896 60 L HN 0.481 nan 8.230 nan 0.000 0.433 61 A N -0.070 122.728 122.820 -0.035 0.000 1.930 61 A HA -0.202 4.128 4.320 0.016 0.000 0.217 61 A C 2.058 179.652 177.584 0.016 0.000 1.175 61 A CA 1.690 53.719 52.037 -0.013 0.000 0.627 61 A CB -0.506 18.484 19.000 -0.018 0.000 0.815 61 A HN 0.408 nan 8.150 nan 0.000 0.443 62 N N 0.206 118.928 118.700 0.038 0.000 2.142 62 N HA -0.090 4.660 4.740 0.016 0.000 0.186 62 N C 1.450 177.024 175.510 0.106 0.000 1.023 62 N CA 1.292 54.406 53.050 0.107 0.000 0.852 62 N CB -0.275 38.347 38.487 0.224 0.000 0.998 62 N HN 0.357 nan 8.380 nan 0.000 0.424 63 I N 0.939 121.573 120.570 0.106 0.000 2.286 63 I HA -0.159 4.021 4.170 0.016 0.000 0.248 63 I C 2.132 178.247 176.117 -0.004 0.000 1.115 63 I CA 0.734 62.102 61.300 0.114 0.000 1.392 63 I CB -1.510 36.584 38.000 0.157 0.000 1.065 63 I HN 0.059 nan 8.210 nan 0.000 0.418 64 A N 0.553 123.360 122.820 -0.021 0.000 1.902 64 A HA -0.142 4.188 4.320 0.016 0.000 0.217 64 A C 2.536 180.066 177.584 -0.089 0.000 1.181 64 A CA 1.818 53.810 52.037 -0.076 0.000 0.623 64 A CB -0.865 18.112 19.000 -0.038 0.000 0.818 64 A HN 0.257 nan 8.150 nan 0.000 0.443 65 V N 0.612 120.505 119.914 -0.035 0.000 2.358 65 V HA -0.202 3.927 4.120 0.016 0.000 0.246 65 V C 2.080 178.155 176.094 -0.032 0.000 1.047 65 V CA 2.094 64.380 62.300 -0.023 0.000 1.035 65 V CB -0.798 31.033 31.823 0.014 0.000 0.658 65 V HN 0.498 nan 8.190 nan 0.000 0.452 66 D N 0.177 120.572 120.400 -0.008 0.000 2.144 66 D HA -0.201 4.449 4.640 0.016 0.000 0.199 66 D C 2.105 178.361 176.300 -0.074 0.000 0.984 66 D CA 1.476 55.489 54.000 0.022 0.000 0.834 66 D CB -0.178 40.696 40.800 0.124 0.000 0.955 66 D HN 0.461 nan 8.370 nan 0.000 0.465 67 K N 0.885 121.097 120.400 -0.314 0.000 2.026 67 K HA -0.097 4.233 4.320 0.016 0.000 0.208 67 K C 2.031 178.481 176.600 -0.250 0.000 1.048 67 K CA 1.367 57.280 56.287 -0.623 0.000 0.929 67 K CB -0.045 31.869 32.500 -0.976 0.000 0.713 67 K HN 0.017 nan 8.250 nan 0.000 0.439 68 A N 1.340 124.062 122.820 -0.163 0.000 1.930 68 A HA -0.146 4.184 4.320 0.016 0.000 0.217 68 A C 1.760 179.314 177.584 -0.051 0.000 1.175 68 A CA 1.613 53.598 52.037 -0.086 0.000 0.627 68 A CB -0.544 18.419 19.000 -0.062 0.000 0.815 68 A HN 0.393 nan 8.150 nan 0.000 0.443 69 N N -0.272 118.405 118.700 -0.038 0.000 2.270 69 N HA -0.096 4.653 4.740 0.016 0.000 0.181 69 N C 1.571 177.076 175.510 -0.009 0.000 1.016 69 N CA 1.262 54.302 53.050 -0.016 0.000 0.870 69 N CB -0.476 38.011 38.487 0.001 0.000 0.979 69 N HN 0.438 nan 8.380 nan 0.000 0.431 70 L N 2.146 123.373 121.223 0.006 0.000 2.046 70 L HA -0.105 4.245 4.340 0.016 0.000 0.208 70 L C 1.913 178.784 176.870 0.002 0.000 1.077 70 L CA 1.725 56.586 54.840 0.035 0.000 0.747 70 L CB -0.561 41.568 42.059 0.116 0.000 0.896 70 L HN 0.032 nan 8.230 nan 0.000 0.432 71 E N 0.239 120.433 120.200 -0.010 0.000 2.033 71 E HA -0.270 4.089 4.350 0.016 0.000 0.199 71 E C 2.355 178.924 176.600 -0.053 0.000 1.011 71 E CA 2.133 58.521 56.400 -0.020 0.000 0.815 71 E CB -0.597 29.093 29.700 -0.016 0.000 0.755 71 E HN 0.612 nan 8.360 nan 0.000 0.451 72 I N 0.561 121.104 120.570 -0.045 0.000 2.127 72 I HA -0.306 3.874 4.170 0.016 0.000 0.241 72 I C 2.658 178.728 176.117 -0.078 0.000 1.075 72 I CA 1.245 62.513 61.300 -0.053 0.000 1.334 72 I CB -0.255 37.724 38.000 -0.035 0.000 1.040 72 I HN 0.094 nan 8.210 nan 0.000 0.405 73 M N 0.435 119.996 119.600 -0.065 0.000 2.159 73 M HA -0.155 4.334 4.480 0.016 0.000 0.263 73 M C 2.239 178.466 176.300 -0.121 0.000 1.063 73 M CA 1.976 57.233 55.300 -0.072 0.000 1.110 73 M CB -0.664 31.911 32.600 -0.041 0.000 1.374 73 M HN 0.128 nan 8.290 nan 0.000 0.411 74 T N -0.020 114.444 114.554 -0.150 0.000 2.674 74 T HA -0.200 4.160 4.350 0.016 0.000 0.265 74 T C 1.822 176.211 174.700 -0.519 0.000 1.039 74 T CA 1.807 63.755 62.100 -0.252 0.000 1.150 74 T CB -0.274 68.471 68.868 -0.205 0.000 0.864 74 T HN 0.447 nan 8.240 nan 0.000 0.427 75 K N 0.780 120.863 120.400 -0.529 0.000 2.057 75 K HA -0.073 4.257 4.320 0.016 0.000 0.207 75 K C 2.513 178.930 176.600 -0.304 0.000 1.049 75 K CA 1.162 57.087 56.287 -0.603 0.000 0.931 75 K CB -0.077 32.263 32.500 -0.265 0.000 0.714 75 K HN 0.107 nan 8.250 nan 0.000 0.440 76 R N 0.486 120.874 120.500 -0.187 0.000 2.115 76 R HA -0.076 4.273 4.340 0.016 0.000 0.230 76 R C 2.152 178.397 176.300 -0.092 0.000 1.111 76 R CA 1.800 57.838 56.100 -0.103 0.000 0.976 76 R CB -0.123 30.134 30.300 -0.072 0.000 0.870 76 R HN 0.308 nan 8.270 nan 0.000 0.445 77 S N -0.188 115.440 115.700 -0.121 0.000 2.562 77 S HA -0.062 4.417 4.470 0.016 0.000 0.221 77 S C 0.486 175.050 174.600 -0.061 0.000 0.975 77 S CA 0.613 58.766 58.200 -0.078 0.000 0.918 77 S CB -0.133 63.023 63.200 -0.073 0.000 0.772 77 S HN 0.594 nan 8.310 nan 0.000 0.531 78 N N 0.369 119.003 118.700 -0.111 0.000 2.816 78 N HA -0.248 4.502 4.740 0.016 0.000 0.247 78 N C -0.708 174.896 175.510 0.156 0.000 1.100 78 N CA 0.796 53.862 53.050 0.027 0.000 0.687 78 N CB -2.700 35.831 38.487 0.072 0.000 1.003 78 N HN 0.564 nan 8.380 nan 0.000 0.554 79 Y N -3.079 117.220 120.300 -0.001 0.000 3.589 79 Y HA -0.283 4.276 4.550 0.016 0.000 0.218 79 Y C 0.413 176.309 175.900 -0.007 0.000 1.234 79 Y CA 1.082 59.180 58.100 -0.004 0.000 1.576 79 Y CB -2.588 35.867 38.460 -0.007 0.000 1.487 79 Y HN 0.322 nan 8.280 nan 0.000 0.616 80 T N 3.481 118.068 114.554 0.055 0.000 2.751 80 T HA 0.261 4.621 4.350 0.016 0.000 0.290 80 T C -1.129 173.589 174.700 0.030 0.000 0.919 80 T CA -0.890 61.233 62.100 0.039 0.000 1.136 80 T CB 0.752 69.628 68.868 0.013 0.000 0.875 80 T HN 0.194 nan 8.240 nan 0.000 0.532 81 P HA 0.375 nan 4.420 nan 0.000 0.276 81 P C -0.036 177.274 177.300 0.016 0.000 1.252 81 P CA -0.767 62.346 63.100 0.020 0.000 0.802 81 P CB 1.095 32.800 31.700 0.008 0.000 1.035 82 I N 0.259 120.840 120.570 0.018 0.000 2.638 82 I HA 0.094 4.274 4.170 0.016 0.000 0.286 82 I C -0.052 176.088 176.117 0.038 0.000 1.088 82 I CA -0.107 61.211 61.300 0.029 0.000 1.397 82 I CB 0.860 38.883 38.000 0.039 0.000 1.414 82 I HN 0.272 nan 8.210 nan 0.000 0.566 83 T N 6.533 121.114 114.554 0.045 0.000 2.743 83 T HA 0.223 4.583 4.350 0.016 0.000 0.293 83 T C -0.106 174.648 174.700 0.090 0.000 0.945 83 T CA -0.539 61.593 62.100 0.053 0.000 1.030 83 T CB -0.016 68.876 68.868 0.040 0.000 0.912 83 T HN 0.494 nan 8.240 nan 0.000 0.483 84 N N 2.466 121.238 118.700 0.120 0.000 2.458 84 N HA 0.142 4.892 4.740 0.016 0.000 0.258 84 N C -0.648 174.969 175.510 0.180 0.000 1.219 84 N CA 0.002 53.176 53.050 0.208 0.000 0.902 84 N CB 0.920 39.553 38.487 0.243 0.000 1.076 84 N HN 0.274 nan 8.380 nan 0.000 0.455 85 V N 4.817 124.854 119.914 0.205 0.000 2.349 85 V HA 0.275 4.405 4.120 0.016 0.000 0.284 85 V C -1.994 174.114 176.094 0.024 0.000 1.014 85 V CA -1.619 60.739 62.300 0.096 0.000 0.826 85 V CB 1.850 33.705 31.823 0.053 0.000 1.009 85 V HN 0.568 nan 8.190 nan 0.000 0.431 86 P HA 0.219 nan 4.420 nan 0.000 0.269 86 P C -2.659 174.523 177.300 -0.196 0.000 1.209 86 P CA -1.101 61.906 63.100 -0.155 0.000 0.776 86 P CB 0.450 32.125 31.700 -0.042 0.000 0.876 87 P HA 0.268 nan 4.420 nan 0.000 0.279 87 P C -0.534 176.648 177.300 -0.197 0.000 1.252 87 P CA -0.283 62.678 63.100 -0.231 0.000 0.811 87 P CB 1.217 32.607 31.700 -0.517 0.000 1.035 88 E N 0.238 120.330 120.200 -0.179 0.000 2.216 88 E HA 0.438 4.798 4.350 0.016 0.000 0.279 88 E C -0.709 175.744 176.600 -0.246 0.000 0.997 88 E CA -0.962 55.334 56.400 -0.174 0.000 0.817 88 E CB 1.570 31.180 29.700 -0.149 0.000 1.096 88 E HN 0.173 nan 8.360 nan 0.000 0.393 89 V N 2.483 122.283 119.914 -0.190 0.000 2.604 89 V HA 0.459 4.589 4.120 0.016 0.000 0.305 89 V C -0.306 175.738 176.094 -0.083 0.000 1.043 89 V CA -0.610 61.575 62.300 -0.192 0.000 0.888 89 V CB 2.161 33.865 31.823 -0.198 0.000 0.995 89 V HN 0.713 nan 8.190 nan 0.000 0.429 90 T N 3.188 117.730 114.554 -0.021 0.000 2.952 90 T HA 0.618 4.978 4.350 0.016 0.000 0.305 90 T C -0.896 173.883 174.700 0.131 0.000 1.064 90 T CA -0.479 61.677 62.100 0.093 0.000 1.008 90 T CB 1.989 70.972 68.868 0.193 0.000 1.078 90 T HN 0.349 nan 8.240 nan 0.000 0.459 91 V N 4.341 124.344 119.914 0.149 0.000 2.495 91 V HA 0.688 4.817 4.120 0.016 0.000 0.298 91 V C -0.532 175.669 176.094 0.179 0.000 1.031 91 V CA -0.623 61.778 62.300 0.168 0.000 0.871 91 V CB 1.359 33.297 31.823 0.193 0.000 0.988 91 V HN 0.709 nan 8.190 nan 0.000 0.432 92 L N 2.972 124.260 121.223 0.109 0.000 2.403 92 L HA 0.721 5.071 4.340 0.016 0.000 0.253 92 L C 0.064 176.901 176.870 -0.054 0.000 1.045 92 L CA -0.741 54.148 54.840 0.081 0.000 0.845 92 L CB 2.924 45.055 42.059 0.119 0.000 1.447 92 L HN 0.710 nan 8.230 nan 0.000 0.411 93 T N -3.077 111.454 114.554 -0.037 0.000 2.943 93 T HA 0.212 4.572 4.350 0.016 0.000 0.284 93 T C 0.505 175.219 174.700 0.024 0.000 1.015 93 T CA -0.715 61.348 62.100 -0.062 0.000 1.042 93 T CB 1.261 70.126 68.868 -0.006 0.000 1.055 93 T HN 0.712 nan 8.240 nan 0.000 0.500 94 N N 0.110 118.826 118.700 0.027 0.000 2.398 94 N HA 0.050 4.799 4.740 0.016 0.000 0.188 94 N C -0.009 175.514 175.510 0.022 0.000 1.122 94 N CA -0.126 52.944 53.050 0.032 0.000 0.866 94 N CB -0.124 38.379 38.487 0.026 0.000 0.970 94 N HN 0.800 nan 8.380 nan 0.000 0.462 95 S N -1.172 114.546 115.700 0.029 0.000 2.565 95 S HA 0.484 4.964 4.470 0.016 0.000 0.269 95 S C -3.330 171.306 174.600 0.060 0.000 1.153 95 S CA -1.197 57.021 58.200 0.031 0.000 0.835 95 S CB 1.777 64.981 63.200 0.006 0.000 1.122 95 S HN -0.032 nan 8.310 nan 0.000 0.462 96 P HA 0.103 nan 4.420 nan 0.000 0.264 96 P C 0.019 177.388 177.300 0.114 0.000 1.193 96 P CA 0.039 63.200 63.100 0.102 0.000 0.763 96 P CB 0.499 32.247 31.700 0.081 0.000 0.810 97 V N 3.884 123.916 119.914 0.196 0.000 2.555 97 V HA 0.145 4.274 4.120 0.016 0.000 0.286 97 V C 0.035 176.256 176.094 0.211 0.000 1.044 97 V CA 0.102 62.535 62.300 0.222 0.000 1.026 97 V CB 0.023 32.114 31.823 0.447 0.000 0.981 97 V HN 0.501 nan 8.190 nan 0.000 0.480 98 E N 6.129 126.380 120.200 0.086 0.000 2.224 98 E HA 0.407 4.767 4.350 0.016 0.000 0.265 98 E C -0.915 175.645 176.600 -0.066 0.000 0.878 98 E CA -0.781 55.643 56.400 0.040 0.000 0.759 98 E CB 2.050 31.757 29.700 0.012 0.000 1.164 98 E HN 0.720 nan 8.360 nan 0.000 0.414 99 L N 3.456 124.590 121.223 -0.148 0.000 2.615 99 L HA -0.072 4.278 4.340 0.016 0.000 0.284 99 L C 0.751 177.530 176.870 -0.152 0.000 1.237 99 L CA 0.302 54.998 54.840 -0.240 0.000 0.905 99 L CB -0.288 41.590 42.059 -0.302 0.000 1.149 99 L HN 0.663 nan 8.230 nan 0.000 0.499 100 R N 0.566 120.974 120.500 -0.153 0.000 3.878 100 R HA -0.145 4.204 4.340 0.016 0.000 0.330 100 R C -0.727 175.497 176.300 -0.126 0.000 1.186 100 R CA 0.768 56.794 56.100 -0.123 0.000 0.885 100 R CB -1.373 28.874 30.300 -0.089 0.000 1.377 100 R HN 0.550 nan 8.270 nan 0.000 0.523 101 E N 0.284 120.391 120.200 -0.156 0.000 2.165 101 E HA 0.318 4.678 4.350 0.016 0.000 0.266 101 E C -2.371 174.097 176.600 -0.220 0.000 0.889 101 E CA -2.390 53.922 56.400 -0.146 0.000 0.756 101 E CB 1.318 30.953 29.700 -0.107 0.000 1.131 101 E HN -0.095 nan 8.360 nan 0.000 0.411 102 P HA -0.064 nan 4.420 nan 0.000 0.263 102 P C -0.126 177.007 177.300 -0.279 0.000 1.168 102 P CA 0.608 63.562 63.100 -0.243 0.000 0.759 102 P CB 0.587 32.194 31.700 -0.154 0.000 0.782 103 N N 1.244 119.704 118.700 -0.400 0.000 3.243 103 N HA 0.524 5.274 4.740 0.016 0.000 0.280 103 N C -1.995 173.435 175.510 -0.134 0.000 1.545 103 N CA -0.432 52.437 53.050 -0.303 0.000 0.854 103 N CB 1.773 40.007 38.487 -0.422 0.000 1.612 103 N HN -0.011 nan 8.380 nan 0.000 0.577 104 V N 1.534 121.474 119.914 0.043 0.000 2.686 104 V HA 0.489 4.619 4.120 0.016 0.000 0.306 104 V C -0.331 175.758 176.094 -0.009 0.000 1.065 104 V CA -0.696 61.645 62.300 0.068 0.000 0.894 104 V CB 1.965 33.794 31.823 0.009 0.000 1.004 104 V HN 0.473 nan 8.190 nan 0.000 0.424 105 L N 5.212 126.255 121.223 -0.300 0.000 2.312 105 L HA 0.596 4.946 4.340 0.016 0.000 0.281 105 L C -0.703 176.083 176.870 -0.140 0.000 1.070 105 L CA -0.360 54.177 54.840 -0.506 0.000 0.805 105 L CB 1.493 42.910 42.059 -1.069 0.000 1.174 105 L HN 0.502 nan 8.230 nan 0.000 0.434 106 I N 2.736 123.346 120.570 0.067 0.000 2.389 106 I HA 0.208 4.388 4.170 0.016 0.000 0.288 106 I C -0.473 175.823 176.117 0.299 0.000 0.999 106 I CA -0.357 61.071 61.300 0.213 0.000 1.129 106 I CB 1.965 40.089 38.000 0.207 0.000 1.288 106 I HN 0.531 nan 8.210 nan 0.000 0.444 107 c N 7.754 126.551 118.600 0.329 0.000 2.223 107 c HA 0.425 5.005 4.570 0.016 0.000 0.324 107 c C -0.247 173.905 174.090 0.103 0.000 1.196 107 c CA -0.557 55.835 56.329 0.105 0.000 1.628 107 c CB -0.679 41.667 42.510 -0.273 0.000 2.229 107 c HN 0.592 nan 8.230 nan 0.000 0.486 108 F N 7.909 127.804 119.950 -0.092 0.000 2.371 108 F HA 0.634 5.170 4.527 0.016 0.000 0.363 108 F C -0.243 175.417 175.800 -0.235 0.000 1.122 108 F CA -1.397 56.457 58.000 -0.243 0.000 1.129 108 F CB 0.407 39.323 39.000 -0.139 0.000 1.173 108 F HN 0.470 nan 8.300 nan 0.000 0.489 109 I N 5.971 126.242 120.570 -0.498 0.000 2.330 109 I HA 0.300 4.480 4.170 0.016 0.000 0.289 109 I C -0.761 175.080 176.117 -0.461 0.000 1.001 109 I CA -0.477 60.545 61.300 -0.463 0.000 1.193 109 I CB 1.422 39.217 38.000 -0.341 0.000 1.345 109 I HN 0.458 nan 8.210 nan 0.000 0.461 110 D N 4.958 125.072 120.400 -0.477 0.000 2.523 110 D HA 0.371 5.021 4.640 0.016 0.000 0.236 110 D C -0.762 175.514 176.300 -0.041 0.000 1.094 110 D CA -0.579 53.204 54.000 -0.362 0.000 0.942 110 D CB 1.507 41.790 40.800 -0.861 0.000 1.447 110 D HN 0.373 nan 8.370 nan 0.000 0.479 111 K N 0.770 121.106 120.400 -0.107 0.000 3.257 111 K HA -0.195 4.135 4.320 0.016 0.000 0.270 111 K C -0.776 175.808 176.600 -0.027 0.000 0.984 111 K CA 0.701 56.925 56.287 -0.105 0.000 0.739 111 K CB -1.893 30.554 32.500 -0.089 0.000 1.351 111 K HN 0.382 nan 8.250 nan 0.000 0.463 112 F N -2.788 117.091 119.950 -0.118 0.000 2.640 112 F HA 0.848 5.386 4.527 0.017 0.000 0.324 112 F C -0.165 175.663 175.800 0.046 0.000 1.077 112 F CA -1.001 56.909 58.000 -0.149 0.000 0.965 112 F CB 2.409 41.179 39.000 -0.383 0.000 1.351 112 F HN -0.135 nan 8.300 nan 0.000 0.487 113 T N 1.637 116.344 114.554 0.256 0.000 3.003 113 T HA 0.395 4.755 4.350 0.016 0.000 0.354 113 T C -3.218 171.703 174.700 0.369 0.000 1.651 113 T CA -1.056 61.210 62.100 0.277 0.000 1.103 113 T CB 1.837 70.809 68.868 0.173 0.000 1.450 113 T HN 0.658 nan 8.240 nan 0.000 0.484 114 P HA 0.312 nan 4.420 nan 0.000 0.273 114 P C -2.660 174.559 177.300 -0.135 0.000 1.250 114 P CA -1.348 61.768 63.100 0.026 0.000 0.793 114 P CB -0.296 31.414 31.700 0.017 0.000 1.011 115 P HA 0.101 nan 4.420 nan 0.000 0.241 115 P C -0.796 175.787 177.300 -1.195 0.000 1.760 115 P CA 0.236 62.472 63.100 -1.440 0.000 1.081 115 P CB -0.245 29.857 31.700 -2.664 0.000 1.975 116 V N 3.441 123.077 119.914 -0.462 0.000 2.655 116 V HA 0.392 4.522 4.120 0.016 0.000 0.301 116 V C 0.047 175.987 176.094 -0.256 0.000 1.082 116 V CA -0.758 61.344 62.300 -0.329 0.000 0.899 116 V CB 2.516 34.020 31.823 -0.533 0.000 1.014 116 V HN 0.328 nan 8.190 nan 0.000 0.429 117 V N 1.588 121.467 119.914 -0.057 0.000 3.178 117 V HA 0.765 4.895 4.120 0.016 0.000 0.302 117 V C -1.347 174.646 176.094 -0.168 0.000 1.262 117 V CA -0.741 61.446 62.300 -0.188 0.000 1.030 117 V CB 2.834 34.526 31.823 -0.218 0.000 1.074 117 V HN 0.690 nan 8.190 nan 0.000 0.438 118 N N 1.297 119.853 118.700 -0.240 0.000 2.399 118 N HA 0.742 5.491 4.740 0.016 0.000 0.280 118 N C -1.210 174.131 175.510 -0.282 0.000 1.008 118 N CA -0.210 52.719 53.050 -0.202 0.000 0.894 118 N CB 2.112 40.499 38.487 -0.168 0.000 1.273 118 N HN 0.717 nan 8.380 nan 0.000 0.486 119 V N 1.159 120.864 119.914 -0.349 0.000 2.656 119 V HA 0.665 4.795 4.120 0.016 0.000 0.307 119 V C 0.095 175.943 176.094 -0.410 0.000 1.051 119 V CA -0.673 61.304 62.300 -0.538 0.000 0.893 119 V CB 1.858 33.036 31.823 -1.075 0.000 0.999 119 V HN 0.804 nan 8.190 nan 0.000 0.426 120 T N -0.070 114.255 114.554 -0.382 0.000 2.916 120 T HA 0.652 5.012 4.350 0.016 0.000 0.305 120 T C -1.323 173.229 174.700 -0.247 0.000 1.119 120 T CA -0.647 61.333 62.100 -0.201 0.000 1.008 120 T CB 1.438 70.259 68.868 -0.078 0.000 1.129 120 T HN 0.455 nan 8.240 nan 0.000 0.480 121 W N 1.479 122.776 121.300 -0.004 0.000 2.449 121 W HA 0.727 5.394 4.660 0.012 0.000 0.331 121 W C -0.511 176.038 176.519 0.049 0.000 1.119 121 W CA -1.013 56.350 57.345 0.030 0.000 1.240 121 W CB 1.341 30.837 29.460 0.059 0.000 1.251 121 W HN 0.530 nan 8.180 nan 0.000 0.576 122 L N 3.283 124.708 121.223 0.335 0.000 2.409 122 L HA 0.537 4.887 4.340 0.016 0.000 0.272 122 L C -0.220 176.736 176.870 0.144 0.000 0.980 122 L CA -1.149 53.804 54.840 0.188 0.000 0.826 122 L CB 1.996 44.120 42.059 0.109 0.000 1.268 122 L HN 0.361 nan 8.230 nan 0.000 0.407 123 R N 3.830 124.341 120.500 0.019 0.000 2.310 123 R HA 0.313 4.663 4.340 0.016 0.000 0.324 123 R C -0.342 175.868 176.300 -0.151 0.000 0.955 123 R CA -0.417 55.536 56.100 -0.245 0.000 0.830 123 R CB 0.641 30.816 30.300 -0.208 0.000 1.154 123 R HN 0.732 nan 8.270 nan 0.000 0.458 124 N N 3.345 121.945 118.700 -0.167 0.000 2.716 124 N HA -0.223 4.526 4.740 0.016 0.000 0.250 124 N C 0.599 176.100 175.510 -0.015 0.000 1.033 124 N CA 1.556 54.569 53.050 -0.063 0.000 0.727 124 N CB -1.054 37.396 38.487 -0.061 0.000 0.950 124 N HN 1.101 nan 8.380 nan 0.000 0.541 125 G N -1.406 107.398 108.800 0.007 0.000 2.179 125 G HA2 -0.360 3.610 3.960 0.016 0.000 0.260 125 G HA3 -0.360 3.610 3.960 0.016 0.000 0.260 125 G C -0.004 174.910 174.900 0.024 0.000 0.977 125 G CA 0.937 46.051 45.100 0.023 0.000 0.641 125 G HN 0.530 nan 8.290 nan 0.000 0.533 126 K N 1.730 122.143 120.400 0.022 0.000 2.244 126 K HA 0.466 4.796 4.320 0.016 0.000 0.260 126 K C -2.398 174.237 176.600 0.059 0.000 0.951 126 K CA -2.077 54.230 56.287 0.033 0.000 0.826 126 K CB 2.411 34.926 32.500 0.024 0.000 1.108 126 K HN 0.035 nan 8.250 nan 0.000 0.433 127 P HA -0.060 nan 4.420 nan 0.000 0.264 127 P C -0.613 176.755 177.300 0.113 0.000 1.183 127 P CA -0.022 63.136 63.100 0.096 0.000 0.763 127 P CB 0.650 32.393 31.700 0.072 0.000 0.807 128 V N 3.479 123.494 119.914 0.167 0.000 2.656 128 V HA 0.359 4.489 4.120 0.016 0.000 0.307 128 V C 0.883 177.078 176.094 0.168 0.000 1.051 128 V CA -0.152 62.241 62.300 0.155 0.000 0.893 128 V CB 1.962 33.889 31.823 0.173 0.000 0.999 128 V HN 0.576 nan 8.190 nan 0.000 0.426 129 T N 0.081 114.706 114.554 0.120 0.000 3.009 129 T HA 0.048 4.408 4.350 0.016 0.000 0.267 129 T C 0.712 175.461 174.700 0.081 0.000 0.942 129 T CA 0.432 62.602 62.100 0.118 0.000 0.883 129 T CB 0.352 69.282 68.868 0.103 0.000 1.192 129 T HN 0.831 nan 8.240 nan 0.000 0.524 130 T N 1.066 115.657 114.554 0.061 0.000 2.793 130 T HA 0.411 4.771 4.350 0.016 0.000 0.289 130 T C 1.651 176.364 174.700 0.021 0.000 0.956 130 T CA 0.529 62.653 62.100 0.040 0.000 1.177 130 T CB 0.389 69.279 68.868 0.037 0.000 0.897 130 T HN 0.482 nan 8.240 nan 0.000 0.533 131 G N 2.170 110.982 108.800 0.021 0.000 2.189 131 G HA2 -0.293 3.677 3.960 0.016 0.000 0.267 131 G HA3 -0.293 3.677 3.960 0.016 0.000 0.267 131 G C 0.323 175.230 174.900 0.011 0.000 0.975 131 G CA 0.224 45.328 45.100 0.006 0.000 0.644 131 G HN 1.961 nan 8.290 nan 0.000 0.537 132 V N -0.346 119.590 119.914 0.036 0.000 2.963 132 V HA 0.747 4.877 4.120 0.016 0.000 0.306 132 V C 0.431 176.606 176.094 0.134 0.000 1.077 132 V CA 0.483 62.834 62.300 0.085 0.000 1.124 132 V CB 1.384 33.315 31.823 0.181 0.000 0.987 132 V HN 1.731 nan 8.190 nan 0.000 0.487 133 S N 2.275 118.095 115.700 0.199 0.000 2.671 133 S HA 0.864 5.343 4.470 0.016 0.000 0.277 133 S C -0.870 173.853 174.600 0.205 0.000 1.165 133 S CA -0.322 57.984 58.200 0.176 0.000 0.822 133 S CB 2.209 65.483 63.200 0.125 0.000 1.150 133 S HN 1.453 nan 8.310 nan 0.000 0.479 134 E N -0.734 119.519 120.200 0.089 0.000 2.416 134 E HA 0.564 4.923 4.350 0.016 0.000 0.280 134 E C -1.109 175.476 176.600 -0.025 0.000 1.055 134 E CA -1.069 55.243 56.400 -0.147 0.000 0.825 134 E CB 1.123 30.379 29.700 -0.740 0.000 1.312 134 E HN 0.802 nan 8.360 nan 0.000 0.452 135 T N -1.709 112.823 114.554 -0.036 0.000 2.923 135 T HA 0.656 5.016 4.350 0.016 0.000 0.281 135 T C 0.830 175.436 174.700 -0.156 0.000 0.995 135 T CA -0.154 61.956 62.100 0.018 0.000 0.985 135 T CB 1.126 70.108 68.868 0.190 0.000 1.114 135 T HN 0.714 nan 8.240 nan 0.000 0.548 136 V N -1.715 118.087 119.914 -0.186 0.000 3.610 136 V HA 0.596 4.726 4.120 0.016 0.000 0.285 136 V C -0.066 175.916 176.094 -0.187 0.000 1.012 136 V CA -1.292 60.836 62.300 -0.288 0.000 0.975 136 V CB -0.457 31.165 31.823 -0.336 0.000 1.247 136 V HN 0.739 nan 8.190 nan 0.000 0.424 137 F N 1.516 121.542 119.950 0.127 0.000 2.471 137 F HA 0.497 5.034 4.527 0.016 0.000 0.365 137 F C 0.384 176.347 175.800 0.272 0.000 1.095 137 F CA -0.087 58.033 58.000 0.199 0.000 1.174 137 F CB -0.082 38.974 39.000 0.092 0.000 1.105 137 F HN 0.235 nan 8.300 nan 0.000 0.535 138 L N 6.428 127.889 121.223 0.397 0.000 2.334 138 L HA 0.419 4.769 4.340 0.016 0.000 0.277 138 L C -2.032 175.001 176.870 0.271 0.000 1.075 138 L CA -2.109 52.914 54.840 0.305 0.000 0.804 138 L CB 0.946 43.174 42.059 0.282 0.000 1.174 138 L HN 0.349 nan 8.230 nan 0.000 0.438 139 P HA 0.297 nan 4.420 nan 0.000 0.277 139 P C -1.139 176.100 177.300 -0.103 0.000 1.240 139 P CA -0.479 62.596 63.100 -0.042 0.000 0.798 139 P CB 1.267 32.956 31.700 -0.017 0.000 0.979 140 R N 0.495 120.859 120.500 -0.227 0.000 2.854 140 R HA 0.227 4.577 4.340 0.016 0.000 0.271 140 R C 0.986 177.162 176.300 -0.206 0.000 0.994 140 R CA -0.628 55.361 56.100 -0.186 0.000 0.945 140 R CB 1.039 31.204 30.300 -0.225 0.000 1.194 140 R HN 0.322 nan 8.270 nan 0.000 0.476 141 E N 1.031 121.116 120.200 -0.192 0.000 2.153 141 E HA -0.172 4.187 4.350 0.016 0.000 0.194 141 E C 0.618 176.922 176.600 -0.493 0.000 0.988 141 E CA 1.757 58.008 56.400 -0.248 0.000 0.811 141 E CB 0.056 29.651 29.700 -0.175 0.000 0.746 141 E HN 0.585 nan 8.360 nan 0.000 0.466 142 D N -1.883 118.269 120.400 -0.413 0.000 2.363 142 D HA -0.086 4.563 4.640 0.016 0.000 0.226 142 D C -0.241 175.767 176.300 -0.487 0.000 1.020 142 D CA 0.508 54.232 54.000 -0.460 0.000 0.892 142 D CB -0.556 40.093 40.800 -0.251 0.000 0.900 142 D HN 0.442 nan 8.370 nan 0.000 0.531 143 H N -2.152 116.758 119.070 -0.266 0.000 3.132 143 H HA -0.129 4.437 4.556 0.016 0.000 0.237 143 H C -0.026 174.948 175.328 -0.589 0.000 1.189 143 H CA 0.225 56.047 56.048 -0.376 0.000 1.129 143 H CB -1.856 27.764 29.762 -0.238 0.000 1.225 143 H HN 0.228 nan 8.280 nan 0.000 0.323 144 L N -0.382 120.551 121.223 -0.484 0.000 2.657 144 L HA 0.599 4.949 4.340 0.016 0.000 0.240 144 L C 0.433 176.735 176.870 -0.947 0.000 1.151 144 L CA -0.685 53.825 54.840 -0.549 0.000 0.831 144 L CB 0.422 42.298 42.059 -0.306 0.000 1.539 144 L HN -0.069 nan 8.230 nan 0.000 0.511 145 F N -1.243 118.360 119.950 -0.579 0.000 2.631 145 F HA 0.647 5.185 4.527 0.017 0.000 0.328 145 F C -0.320 175.101 175.800 -0.632 0.000 1.067 145 F CA -0.809 56.834 58.000 -0.595 0.000 0.969 145 F CB 1.668 40.256 39.000 -0.687 0.000 1.332 145 F HN 0.160 nan 8.300 nan 0.000 0.490 146 R N 0.581 121.073 120.500 -0.015 0.000 2.771 146 R HA 0.737 5.086 4.340 0.016 0.000 0.274 146 R C -1.583 174.854 176.300 0.228 0.000 0.987 146 R CA -1.257 54.889 56.100 0.077 0.000 0.908 146 R CB 2.865 33.247 30.300 0.136 0.000 1.213 146 R HN 0.591 nan 8.270 nan 0.000 0.468 147 K N 1.696 122.167 120.400 0.119 0.000 2.557 147 K HA 0.423 4.753 4.320 0.016 0.000 0.261 147 K C -1.809 174.747 176.600 -0.073 0.000 0.932 147 K CA -0.569 55.778 56.287 0.100 0.000 0.829 147 K CB 1.336 33.920 32.500 0.141 0.000 1.358 147 K HN 0.353 nan 8.250 nan 0.000 0.430 148 F N 1.796 121.776 119.950 0.049 0.000 2.508 148 F HA 0.440 4.976 4.527 0.015 0.000 0.325 148 F C -0.187 175.405 175.800 -0.348 0.000 1.090 148 F CA -0.563 57.377 58.000 -0.100 0.000 0.945 148 F CB 1.746 40.615 39.000 -0.218 0.000 1.156 148 F HN 0.485 nan 8.300 nan 0.000 0.463 149 H N 1.036 119.998 119.070 -0.180 0.000 2.572 149 H HA 0.563 5.128 4.556 0.015 0.000 0.359 149 H C -1.443 173.877 175.328 -0.014 0.000 1.134 149 H CA -0.862 55.163 56.048 -0.038 0.000 1.187 149 H CB 1.500 31.280 29.762 0.030 0.000 1.597 149 H HN 0.463 nan 8.280 nan 0.000 0.524 150 Y N 1.693 122.263 120.300 0.450 0.000 2.485 150 Y HA 0.465 5.024 4.550 0.015 0.000 0.345 150 Y C -0.948 174.852 175.900 -0.167 0.000 0.998 150 Y CA -1.175 57.027 58.100 0.171 0.000 1.059 150 Y CB 1.865 40.350 38.460 0.042 0.000 1.234 150 Y HN 0.377 nan 8.280 nan 0.000 0.461 151 L N 5.054 126.021 121.223 -0.426 0.000 2.518 151 L HA 0.627 4.977 4.340 0.016 0.000 0.262 151 L C -3.129 173.502 176.870 -0.398 0.000 0.982 151 L CA -2.331 52.053 54.840 -0.760 0.000 0.873 151 L CB 1.483 42.439 42.059 -1.838 0.000 1.198 151 L HN 0.257 nan 8.230 nan 0.000 0.427 152 P HA 0.410 nan 4.420 nan 0.000 0.271 152 P C -1.339 175.986 177.300 0.042 0.000 1.216 152 P CA 0.271 63.342 63.100 -0.049 0.000 0.776 152 P CB 0.493 32.158 31.700 -0.059 0.000 0.881 153 F N 1.505 121.303 119.950 -0.253 0.000 2.741 153 F HA 0.642 5.178 4.527 0.015 0.000 0.313 153 F C -2.420 173.301 175.800 -0.131 0.000 1.153 153 F CA -1.702 56.174 58.000 -0.207 0.000 0.931 153 F CB 0.537 39.307 39.000 -0.383 0.000 1.335 153 F HN 0.023 nan 8.300 nan 0.000 0.460 154 L N 3.591 124.683 121.223 -0.218 0.000 2.295 154 L HA 0.671 5.021 4.340 0.016 0.000 0.281 154 L C -2.621 174.106 176.870 -0.238 0.000 1.018 154 L CA -2.336 52.323 54.840 -0.303 0.000 0.841 154 L CB 0.884 42.884 42.059 -0.099 0.000 1.218 154 L HN 0.406 nan 8.230 nan 0.000 0.424 155 P HA 0.235 nan 4.420 nan 0.000 0.264 155 P C -1.062 176.225 177.300 -0.022 0.000 1.183 155 P CA 0.167 63.214 63.100 -0.088 0.000 0.763 155 P CB 0.745 32.358 31.700 -0.145 0.000 0.807 156 S N -0.166 115.589 115.700 0.092 0.000 2.611 156 S HA 0.399 4.879 4.470 0.016 0.000 0.268 156 S C 0.595 175.205 174.600 0.016 0.000 1.156 156 S CA -0.100 58.084 58.200 -0.026 0.000 0.817 156 S CB 0.775 64.001 63.200 0.044 0.000 1.122 156 S HN 0.393 nan 8.310 nan 0.000 0.466 157 T N -1.531 113.006 114.554 -0.029 0.000 3.129 157 T HA 0.239 4.599 4.350 0.016 0.000 0.251 157 T C 0.727 175.492 174.700 0.109 0.000 1.117 157 T CA 0.368 62.524 62.100 0.092 0.000 1.034 157 T CB -0.216 68.701 68.868 0.082 0.000 0.968 157 T HN 0.530 nan 8.240 nan 0.000 0.526 158 E N 1.546 121.798 120.200 0.087 0.000 2.276 158 E HA 0.122 4.482 4.350 0.016 0.000 0.193 158 E C 0.035 176.678 176.600 0.072 0.000 0.983 158 E CA 0.458 56.901 56.400 0.071 0.000 0.861 158 E CB 0.103 29.832 29.700 0.049 0.000 0.817 158 E HN 0.657 nan 8.360 nan 0.000 0.485 159 D N 0.758 121.224 120.400 0.111 0.000 2.217 159 D HA 0.301 4.951 4.640 0.016 0.000 0.248 159 D C 0.187 176.522 176.300 0.057 0.000 1.008 159 D CA -0.525 53.494 54.000 0.031 0.000 0.914 159 D CB 2.620 43.417 40.800 -0.005 0.000 1.182 159 D HN -0.166 nan 8.370 nan 0.000 0.451 160 V N -1.084 118.764 119.914 -0.111 0.000 2.823 160 V HA 0.685 4.815 4.120 0.016 0.000 0.312 160 V C -1.507 174.458 176.094 -0.215 0.000 1.072 160 V CA -0.694 61.591 62.300 -0.026 0.000 0.937 160 V CB 1.354 33.245 31.823 0.113 0.000 1.013 160 V HN 0.420 nan 8.190 nan 0.000 0.430 161 Y N 0.716 121.038 120.300 0.036 0.000 2.570 161 Y HA 0.826 5.386 4.550 0.016 0.000 0.345 161 Y C -0.191 175.758 175.900 0.082 0.000 1.014 161 Y CA -0.819 57.341 58.100 0.100 0.000 1.063 161 Y CB 2.264 40.787 38.460 0.106 0.000 1.272 161 Y HN 0.733 nan 8.280 nan 0.000 0.477 162 D N 0.087 120.685 120.400 0.331 0.000 2.753 162 D HA 0.232 4.882 4.640 0.016 0.000 0.224 162 D C -1.623 174.745 176.300 0.114 0.000 1.213 162 D CA -0.329 53.798 54.000 0.212 0.000 0.833 162 D CB 2.795 43.694 40.800 0.166 0.000 1.607 162 D HN 0.556 nan 8.370 nan 0.000 0.463 163 c N 2.299 120.845 118.600 -0.089 0.000 2.264 163 c HA 0.490 5.070 4.570 0.016 0.000 0.324 163 c C 0.192 174.094 174.090 -0.313 0.000 1.267 163 c CA -0.553 55.496 56.329 -0.467 0.000 1.618 163 c CB -0.442 41.686 42.510 -0.636 0.000 2.278 163 c HN 0.519 nan 8.230 nan 0.000 0.499 164 R N 4.964 125.275 120.500 -0.314 0.000 2.207 164 R HA 0.661 5.011 4.340 0.016 0.000 0.334 164 R C -1.285 174.839 176.300 -0.295 0.000 1.013 164 R CA -0.241 55.724 56.100 -0.225 0.000 0.858 164 R CB 0.825 31.037 30.300 -0.148 0.000 1.094 164 R HN 0.676 nan 8.270 nan 0.000 0.457 165 V N 4.446 124.201 119.914 -0.265 0.000 2.448 165 V HA 0.323 4.453 4.120 0.016 0.000 0.295 165 V C -0.421 175.536 176.094 -0.229 0.000 1.025 165 V CA -0.743 61.378 62.300 -0.298 0.000 0.859 165 V CB 1.753 33.373 31.823 -0.339 0.000 0.988 165 V HN 0.809 nan 8.190 nan 0.000 0.431 166 E N 3.904 123.963 120.200 -0.235 0.000 2.158 166 E HA 0.538 4.897 4.350 0.016 0.000 0.271 166 E C -1.109 175.342 176.600 -0.248 0.000 0.911 166 E CA -0.561 55.719 56.400 -0.200 0.000 0.767 166 E CB 1.999 31.588 29.700 -0.184 0.000 1.120 166 E HN 0.707 nan 8.360 nan 0.000 0.405 167 H N 2.780 121.652 119.070 -0.331 0.000 2.996 167 H HA 0.068 4.634 4.556 0.016 0.000 0.368 167 H C -0.208 174.977 175.328 -0.238 0.000 1.185 167 H CA -0.641 55.161 56.048 -0.410 0.000 1.160 167 H CB 0.946 30.501 29.762 -0.345 0.000 1.820 167 H HN 0.687 nan 8.280 nan 0.000 0.547 168 W N 2.445 123.456 121.300 -0.482 0.000 2.421 168 W HA -0.033 4.637 4.660 0.016 0.000 0.270 168 W C 1.808 178.314 176.519 -0.022 0.000 1.233 168 W CA 1.274 58.485 57.345 -0.224 0.000 1.226 168 W CB -0.953 28.349 29.460 -0.264 0.000 1.121 168 W HN 0.758 nan 8.180 nan 0.000 0.579 169 G N -0.035 109.009 108.800 0.408 0.000 2.650 169 G HA2 0.092 4.062 3.960 0.016 0.000 0.214 169 G HA3 0.092 4.062 3.960 0.016 0.000 0.214 169 G C 0.536 175.542 174.900 0.177 0.000 1.136 169 G CA -0.148 45.146 45.100 0.323 0.000 0.789 169 G HN -0.014 nan 8.290 nan 0.000 0.536 170 L N 0.729 122.044 121.223 0.153 0.000 2.307 170 L HA 0.325 4.675 4.340 0.016 0.000 0.282 170 L C 0.502 177.402 176.870 0.051 0.000 1.051 170 L CA -0.914 53.961 54.840 0.059 0.000 0.804 170 L CB 1.670 43.736 42.059 0.012 0.000 1.197 170 L HN -0.077 nan 8.230 nan 0.000 0.431 171 D N 0.690 121.108 120.400 0.029 0.000 2.183 171 D HA -0.029 4.620 4.640 0.016 0.000 0.203 171 D C 0.285 176.594 176.300 0.015 0.000 0.969 171 D CA 1.324 55.339 54.000 0.025 0.000 0.842 171 D CB 0.392 41.200 40.800 0.014 0.000 0.957 171 D HN 0.409 nan 8.370 nan 0.000 0.484 172 E N -0.481 119.720 120.200 0.001 0.000 2.383 172 E HA 0.369 4.729 4.350 0.016 0.000 0.275 172 E C -2.584 173.999 176.600 -0.029 0.000 0.918 172 E CA -1.997 54.397 56.400 -0.010 0.000 0.764 172 E CB 1.631 31.323 29.700 -0.013 0.000 1.252 172 E HN -0.175 nan 8.360 nan 0.000 0.449 173 P HA 0.001 nan 4.420 nan 0.000 0.264 173 P C -0.570 176.690 177.300 -0.068 0.000 1.183 173 P CA -0.194 62.867 63.100 -0.065 0.000 0.763 173 P CB 0.305 31.968 31.700 -0.062 0.000 0.807 174 L N 4.847 126.013 121.223 -0.094 0.000 2.295 174 L HA 0.439 4.789 4.340 0.016 0.000 0.285 174 L C -1.238 175.574 176.870 -0.097 0.000 1.035 174 L CA -0.359 54.427 54.840 -0.090 0.000 0.806 174 L CB 0.679 42.672 42.059 -0.110 0.000 1.214 174 L HN 0.120 nan 8.230 nan 0.000 0.426 175 L N 5.817 127.005 121.223 -0.059 0.000 2.313 175 L HA 0.558 4.907 4.340 0.016 0.000 0.283 175 L C -0.400 176.469 176.870 -0.001 0.000 1.013 175 L CA -0.297 54.521 54.840 -0.036 0.000 0.816 175 L CB 1.440 43.500 42.059 0.001 0.000 1.236 175 L HN 0.413 nan 8.230 nan 0.000 0.419 176 K N 2.137 122.538 120.400 0.002 0.000 2.339 176 K HA 0.359 4.689 4.320 0.016 0.000 0.264 176 K C -0.821 175.873 176.600 0.157 0.000 0.986 176 K CA -0.726 55.596 56.287 0.059 0.000 0.866 176 K CB 1.284 33.791 32.500 0.010 0.000 1.103 176 K HN 0.496 nan 8.250 nan 0.000 0.441 177 H N 0.941 120.068 119.070 0.096 0.000 2.511 177 H HA 0.414 4.980 4.556 0.016 0.000 0.346 177 H C -1.243 174.232 175.328 0.245 0.000 1.128 177 H CA 0.137 56.274 56.048 0.148 0.000 1.342 177 H CB 0.804 30.610 29.762 0.074 0.000 1.470 177 H HN 0.631 nan 8.280 nan 0.000 0.546 178 W N 4.453 125.495 121.300 -0.430 0.000 3.425 178 W HA 0.334 5.003 4.660 0.015 0.000 0.318 178 W C -1.786 174.582 176.519 -0.250 0.000 1.201 178 W CA -0.468 56.755 57.345 -0.202 0.000 1.212 178 W CB 1.181 30.606 29.460 -0.058 0.000 1.355 178 W HN 0.798 nan 8.180 nan 0.000 0.515 179 E N 4.444 123.945 120.200 -1.165 0.000 2.388 179 E HA 0.350 4.710 4.350 0.016 0.000 0.280 179 E C -1.717 174.196 176.600 -1.145 0.000 1.019 179 E CA -1.157 54.732 56.400 -0.853 0.000 0.806 179 E CB 1.850 31.403 29.700 -0.245 0.000 1.246 179 E HN 0.275 nan 8.360 nan 0.000 0.443 180 F N 2.200 121.732 119.950 -0.697 0.000 2.572 180 F HA 0.223 4.759 4.527 0.016 0.000 0.370 180 F C -0.268 175.400 175.800 -0.220 0.000 1.103 180 F CA 0.749 58.544 58.000 -0.342 0.000 1.286 180 F CB 0.536 39.539 39.000 0.004 0.000 1.105 180 F HN 0.456 nan 8.300 nan 0.000 0.583 181 D N 0.000 119.784 120.400 -1.027 0.000 6.856 181 D HA 0.000 4.650 4.640 0.016 0.000 0.175 181 D CA 0.000 53.576 54.000 -0.706 0.000 0.868 181 D CB 0.000 40.554 40.800 -0.409 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683