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 2z8u_1_Q DATA FIRST_RESID 3 DATA SEQUENCE PEIKIVNVVV STKIGDNIDL EEVAMILENA EYEPEQFPGL VCRLSVPKVA DATA SEQUENCE LLIFRSGKVN CTGAKSKEEA EIAIKKIIKE LKDAGIDVIE NPEIKIQNMV DATA SEQUENCE ATADLGIEPN LDDIALMVEG TEYEPEQFPG LVYRLDDPKV VVLIFGSGKV DATA SEQUENCE VITGLKSEED AKRALKKILD TIKEV 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.311 177.300 0.018 0.000 1.155 3 P CA 0.000 63.111 63.100 0.019 0.000 0.800 3 P CB 0.000 31.709 31.700 0.015 0.000 0.726 4 E N 0.306 120.517 120.200 0.018 0.000 2.314 4 E HA 0.542 4.911 4.350 0.033 0.000 0.272 4 E C -0.714 175.897 176.600 0.018 0.000 0.884 4 E CA -0.917 55.492 56.400 0.016 0.000 0.753 4 E CB 1.894 31.601 29.700 0.013 0.000 1.213 4 E HN -0.085 nan 8.360 nan 0.000 0.432 5 I N 2.366 122.946 120.570 0.017 0.000 2.683 5 I HA -0.001 4.189 4.170 0.033 0.000 0.286 5 I C 0.189 176.316 176.117 0.016 0.000 1.175 5 I CA 0.665 61.976 61.300 0.017 0.000 1.429 5 I CB 0.204 38.212 38.000 0.014 0.000 1.371 5 I HN 0.360 nan 8.210 nan 0.000 0.569 6 K N 7.325 127.736 120.400 0.018 0.000 2.450 6 K HA 0.418 4.757 4.320 0.033 0.000 0.257 6 K C -1.035 175.574 176.600 0.016 0.000 0.953 6 K CA -0.730 55.566 56.287 0.015 0.000 0.844 6 K CB 0.839 33.347 32.500 0.015 0.000 1.103 6 K HN 0.357 nan 8.250 nan 0.000 0.429 7 I N 6.118 126.696 120.570 0.013 0.000 2.533 7 I HA -0.039 4.151 4.170 0.033 0.000 0.284 7 I C 1.286 177.411 176.117 0.012 0.000 1.109 7 I CA 0.137 61.445 61.300 0.013 0.000 1.412 7 I CB 0.872 38.878 38.000 0.010 0.000 1.396 7 I HN 0.614 nan 8.210 nan 0.000 0.543 8 V N 2.967 122.890 119.914 0.014 0.000 3.570 8 V HA 0.348 4.488 4.120 0.033 0.000 0.257 8 V C 0.496 176.597 176.094 0.010 0.000 1.272 8 V CA 0.083 62.390 62.300 0.011 0.000 1.079 8 V CB 0.192 32.023 31.823 0.013 0.000 0.829 8 V HN 0.884 nan 8.190 nan 0.000 0.454 9 N N 0.278 118.985 118.700 0.012 0.000 2.745 9 N HA 0.443 5.203 4.740 0.033 0.000 0.256 9 N C -1.674 173.843 175.510 0.012 0.000 1.268 9 N CA 0.250 53.306 53.050 0.011 0.000 0.887 9 N CB 3.088 41.581 38.487 0.011 0.000 1.575 9 N HN 0.309 nan 8.380 nan 0.000 0.496 10 V N -1.101 118.820 119.914 0.011 0.000 3.040 10 V HA 0.797 4.936 4.120 0.033 0.000 0.312 10 V C -0.987 175.115 176.094 0.013 0.000 1.115 10 V CA -0.604 61.703 62.300 0.012 0.000 0.998 10 V CB 1.532 33.362 31.823 0.011 0.000 1.042 10 V HN 0.379 nan 8.190 nan 0.000 0.433 11 V N 2.969 122.892 119.914 0.015 0.000 2.540 11 V HA 0.784 4.923 4.120 0.033 0.000 0.302 11 V C -0.077 176.030 176.094 0.021 0.000 1.035 11 V CA -0.086 62.225 62.300 0.020 0.000 0.873 11 V CB 1.616 33.452 31.823 0.022 0.000 0.992 11 V HN 1.264 nan 8.190 nan 0.000 0.428 12 V N 1.874 121.803 119.914 0.025 0.000 2.914 12 V HA 0.907 5.047 4.120 0.033 0.000 0.314 12 V C -0.306 175.811 176.094 0.037 0.000 1.084 12 V CA -0.403 61.913 62.300 0.026 0.000 0.963 12 V CB 2.245 34.080 31.823 0.021 0.000 1.025 12 V HN 0.745 nan 8.190 nan 0.000 0.432 13 S N 1.540 117.262 115.700 0.037 0.000 2.607 13 S HA 0.907 5.396 4.470 0.033 0.000 0.303 13 S C -0.242 174.382 174.600 0.040 0.000 1.086 13 S CA -0.411 57.818 58.200 0.049 0.000 0.995 13 S CB 1.883 65.112 63.200 0.047 0.000 1.084 13 S HN 1.281 nan 8.310 nan 0.000 0.507 14 T N 0.471 115.055 114.554 0.049 0.000 2.661 14 T HA 0.568 4.937 4.350 0.033 0.000 0.305 14 T C -2.179 172.548 174.700 0.046 0.000 1.441 14 T CA -0.693 61.430 62.100 0.038 0.000 0.999 14 T CB 1.436 70.322 68.868 0.029 0.000 1.650 14 T HN 0.596 nan 8.240 nan 0.000 0.489 15 K N 1.770 122.190 120.400 0.035 0.000 2.535 15 K HA 0.553 4.892 4.320 0.033 0.000 0.250 15 K C 0.281 176.896 176.600 0.025 0.000 0.948 15 K CA -0.548 55.761 56.287 0.036 0.000 0.796 15 K CB 0.977 33.493 32.500 0.027 0.000 1.216 15 K HN 0.592 nan 8.250 nan 0.000 0.432 16 I N -0.365 120.220 120.570 0.025 0.000 4.154 16 I HA 0.506 4.696 4.170 0.033 0.000 0.334 16 I C 0.450 176.573 176.117 0.010 0.000 1.371 16 I CA -0.346 60.963 61.300 0.015 0.000 1.110 16 I CB 1.151 39.158 38.000 0.012 0.000 1.085 16 I HN 0.604 nan 8.210 nan 0.000 0.398 17 G N 0.524 109.332 108.800 0.013 0.000 2.341 17 G HA2 0.332 4.311 3.960 0.033 0.000 0.299 17 G HA3 0.332 4.311 3.960 0.033 0.000 0.299 17 G C -2.460 172.447 174.900 0.011 0.000 1.274 17 G CA -0.353 44.752 45.100 0.008 0.000 0.853 17 G HN 0.136 nan 8.290 nan 0.000 0.493 18 D N -0.921 119.483 120.400 0.007 0.000 2.934 18 D HA 0.505 5.165 4.640 0.033 0.000 0.230 18 D C -0.106 176.197 176.300 0.005 0.000 1.204 18 D CA -0.270 53.734 54.000 0.008 0.000 0.873 18 D CB 1.132 41.935 40.800 0.004 0.000 1.645 18 D HN 0.391 nan 8.370 nan 0.000 0.502 19 N N 1.844 120.549 118.700 0.008 0.000 2.688 19 N HA -0.176 4.584 4.740 0.033 0.000 0.258 19 N C -0.690 174.819 175.510 -0.001 0.000 1.016 19 N CA 0.645 53.698 53.050 0.006 0.000 0.747 19 N CB -1.019 37.470 38.487 0.003 0.000 0.895 19 N HN 0.503 nan 8.380 nan 0.000 0.543 20 I N -0.241 120.327 120.570 -0.003 0.000 2.529 20 I HA 0.021 4.211 4.170 0.033 0.000 0.284 20 I C 0.956 177.048 176.117 -0.041 0.000 1.082 20 I CA -0.296 60.991 61.300 -0.022 0.000 1.406 20 I CB 0.595 38.579 38.000 -0.027 0.000 1.405 20 I HN 0.089 nan 8.210 nan 0.000 0.548 21 D N 6.952 127.321 120.400 -0.050 0.000 2.402 21 D HA 0.113 4.772 4.640 0.033 0.000 0.235 21 D C 0.921 177.141 176.300 -0.134 0.000 1.226 21 D CA 0.068 54.030 54.000 -0.064 0.000 0.918 21 D CB 0.807 41.584 40.800 -0.040 0.000 1.043 21 D HN 0.450 nan 8.370 nan 0.000 0.506 22 L N 2.725 123.813 121.223 -0.225 0.000 2.201 22 L HA -0.080 4.280 4.340 0.033 0.000 0.212 22 L C 2.224 178.741 176.870 -0.587 0.000 1.105 22 L CA 0.641 55.182 54.840 -0.499 0.000 0.775 22 L CB -0.122 41.444 42.059 -0.822 0.000 0.913 22 L HN 0.480 nan 8.230 nan 0.000 0.440 23 E N 0.641 120.661 120.200 -0.300 0.000 2.077 23 E HA -0.247 4.123 4.350 0.033 0.000 0.193 23 E C 1.925 178.487 176.600 -0.063 0.000 0.989 23 E CA 1.355 57.715 56.400 -0.066 0.000 0.800 23 E CB 0.155 29.899 29.700 0.072 0.000 0.746 23 E HN 0.509 nan 8.360 nan 0.000 0.452 24 E N -0.239 119.918 120.200 -0.072 0.000 2.072 24 E HA -0.139 4.230 4.350 0.033 0.000 0.190 24 E C 2.223 178.784 176.600 -0.066 0.000 0.982 24 E CA 1.096 57.465 56.400 -0.051 0.000 0.803 24 E CB 0.144 29.820 29.700 -0.039 0.000 0.755 24 E HN 0.130 nan 8.360 nan 0.000 0.453 25 V N 1.669 121.519 119.914 -0.107 0.000 2.287 25 V HA -0.313 3.827 4.120 0.033 0.000 0.248 25 V C 2.374 178.414 176.094 -0.089 0.000 1.053 25 V CA 1.960 64.198 62.300 -0.104 0.000 1.027 25 V CB -0.780 30.959 31.823 -0.140 0.000 0.646 25 V HN 0.329 nan 8.190 nan 0.000 0.447 26 A N -0.958 121.792 122.820 -0.115 0.000 2.076 26 A HA -0.217 4.123 4.320 0.033 0.000 0.220 26 A C 2.172 179.751 177.584 -0.008 0.000 1.160 26 A CA 2.148 54.158 52.037 -0.045 0.000 0.653 26 A CB -0.499 18.506 19.000 0.008 0.000 0.801 26 A HN 0.564 nan 8.150 nan 0.000 0.455 27 M N -1.356 118.235 119.600 -0.015 0.000 2.388 27 M HA 0.118 4.617 4.480 0.033 0.000 0.265 27 M C 1.757 178.052 176.300 -0.008 0.000 1.088 27 M CA 0.928 56.226 55.300 -0.003 0.000 1.134 27 M CB -0.150 32.449 32.600 -0.001 0.000 1.384 27 M HN 0.373 nan 8.290 nan 0.000 0.447 28 I N -0.294 120.266 120.570 -0.018 0.000 2.339 28 I HA -0.055 4.135 4.170 0.033 0.000 0.245 28 I C 0.921 177.030 176.117 -0.014 0.000 1.096 28 I CA 0.358 61.649 61.300 -0.016 0.000 1.408 28 I CB 0.035 38.022 38.000 -0.022 0.000 1.092 28 I HN 0.076 nan 8.210 nan 0.000 0.423 29 L N 1.436 122.648 121.223 -0.019 0.000 2.453 29 L HA 0.169 4.528 4.340 0.033 0.000 0.261 29 L C 0.218 177.083 176.870 -0.008 0.000 1.179 29 L CA -0.302 54.528 54.840 -0.016 0.000 0.813 29 L CB 0.333 42.378 42.059 -0.024 0.000 1.110 29 L HN 0.150 nan 8.230 nan 0.000 0.466 30 E N 1.392 121.588 120.200 -0.007 0.000 2.242 30 E HA 0.143 4.513 4.350 0.033 0.000 0.275 30 E C -0.325 176.274 176.600 -0.002 0.000 1.002 30 E CA -0.566 55.833 56.400 -0.003 0.000 0.841 30 E CB 0.868 30.566 29.700 -0.003 0.000 1.109 30 E HN 0.436 nan 8.360 nan 0.000 0.394 31 N N -0.146 118.555 118.700 0.001 0.000 2.727 31 N HA -0.211 4.549 4.740 0.033 0.000 0.249 31 N C -0.982 174.531 175.510 0.005 0.000 1.048 31 N CA 1.052 54.103 53.050 0.002 0.000 0.714 31 N CB -1.311 37.175 38.487 -0.002 0.000 0.959 31 N HN 0.536 nan 8.380 nan 0.000 0.544 32 A N 0.223 123.050 122.820 0.012 0.000 2.269 32 A HA 0.415 4.755 4.320 0.033 0.000 0.302 32 A C 0.387 178.002 177.584 0.050 0.000 1.266 32 A CA -0.497 51.553 52.037 0.021 0.000 0.894 32 A CB 0.439 19.445 19.000 0.011 0.000 1.147 32 A HN 0.302 nan 8.150 nan 0.000 0.537 33 E N 2.581 122.815 120.200 0.058 0.000 2.081 33 E HA 0.398 4.767 4.350 0.033 0.000 0.281 33 E C -1.896 174.806 176.600 0.171 0.000 0.986 33 E CA -0.333 56.114 56.400 0.078 0.000 0.796 33 E CB 0.584 30.304 29.700 0.034 0.000 1.085 33 E HN 0.583 nan 8.360 nan 0.000 0.398 34 Y N 3.610 123.919 120.300 0.015 0.000 2.322 34 Y HA 0.305 4.875 4.550 0.032 0.000 0.324 34 Y C -1.425 174.496 175.900 0.035 0.000 1.027 34 Y CA -0.913 57.204 58.100 0.028 0.000 1.179 34 Y CB 1.509 39.978 38.460 0.014 0.000 1.136 34 Y HN 0.531 nan 8.280 nan 0.000 0.449 35 E N 8.419 128.389 120.200 -0.382 0.000 2.675 35 E HA 0.236 4.605 4.350 0.033 0.000 0.236 35 E C -2.152 174.195 176.600 -0.422 0.000 1.059 35 E CA -1.935 54.251 56.400 -0.356 0.000 0.775 35 E CB 1.282 30.909 29.700 -0.122 0.000 1.356 35 E HN 0.417 nan 8.360 nan 0.000 0.403 36 P HA -0.190 nan 4.420 nan 0.000 0.222 36 P C 0.634 177.832 177.300 -0.170 0.000 1.147 36 P CA 1.075 63.919 63.100 -0.426 0.000 0.790 36 P CB 0.469 31.952 31.700 -0.361 0.000 0.780 37 E N 0.182 120.299 120.200 -0.138 0.000 2.274 37 E HA -0.113 4.256 4.350 0.033 0.000 0.194 37 E C 1.928 178.511 176.600 -0.029 0.000 0.996 37 E CA 0.883 57.244 56.400 -0.065 0.000 0.840 37 E CB -0.318 29.351 29.700 -0.052 0.000 0.772 37 E HN 0.521 nan 8.360 nan 0.000 0.491 38 Q N -0.994 118.795 119.800 -0.019 0.000 2.442 38 Q HA 0.191 4.551 4.340 0.033 0.000 0.228 38 Q C 0.107 176.200 176.000 0.156 0.000 0.902 38 Q CA 0.190 56.021 55.803 0.046 0.000 0.933 38 Q CB 0.869 29.626 28.738 0.032 0.000 1.071 38 Q HN 0.096 nan 8.270 nan 0.000 0.562 39 F N 1.099 121.019 119.950 -0.049 0.000 2.619 39 F HA 0.307 4.854 4.527 0.033 0.000 0.308 39 F C -2.247 173.565 175.800 0.020 0.000 1.097 39 F CA -2.436 55.563 58.000 -0.002 0.000 0.953 39 F CB 1.825 40.827 39.000 0.004 0.000 1.287 39 F HN -0.239 nan 8.300 nan 0.000 0.446 40 P HA 0.110 nan 4.420 nan 0.000 0.219 40 P C 0.484 177.698 177.300 -0.142 0.000 1.150 40 P CA 0.869 63.757 63.100 -0.354 0.000 0.814 40 P CB 0.208 31.709 31.700 -0.332 0.000 0.787 41 G N 0.277 108.860 108.800 -0.360 0.000 2.502 41 G HA2 0.489 4.469 3.960 0.033 0.000 0.305 41 G HA3 0.489 4.469 3.960 0.033 0.000 0.305 41 G C -1.260 173.787 174.900 0.246 0.000 1.190 41 G CA -0.624 44.419 45.100 -0.094 0.000 0.933 41 G HN 0.254 nan 8.290 nan 0.000 0.503 42 L N 0.913 122.172 121.223 0.060 0.000 2.307 42 L HA 0.683 5.043 4.340 0.033 0.000 0.284 42 L C -0.765 176.109 176.870 0.007 0.000 1.023 42 L CA -0.788 54.117 54.840 0.109 0.000 0.810 42 L CB 1.779 43.796 42.059 -0.070 0.000 1.231 42 L HN 0.229 nan 8.230 nan 0.000 0.423 43 V N 4.824 124.760 119.914 0.037 0.000 2.398 43 V HA 0.293 4.432 4.120 0.033 0.000 0.286 43 V C -0.350 175.739 176.094 -0.009 0.000 1.026 43 V CA -0.524 61.768 62.300 -0.014 0.000 0.868 43 V CB 1.326 33.129 31.823 -0.034 0.000 0.982 43 V HN 0.900 nan 8.190 nan 0.000 0.443 44 C N 7.279 126.566 119.300 -0.022 0.000 2.301 44 C HA 0.599 5.079 4.460 0.033 0.000 0.323 44 C C 0.210 175.191 174.990 -0.016 0.000 1.265 44 C CA -0.768 58.240 59.018 -0.017 0.000 1.503 44 C CB 0.209 27.936 27.740 -0.022 0.000 2.195 44 C HN 0.955 nan 8.230 nan 0.000 0.477 45 R N 5.557 126.050 120.500 -0.012 0.000 2.233 45 R HA 0.440 4.800 4.340 0.033 0.000 0.334 45 R C -0.526 175.769 176.300 -0.009 0.000 1.037 45 R CA -0.305 55.788 56.100 -0.012 0.000 0.920 45 R CB 0.799 31.092 30.300 -0.013 0.000 1.137 45 R HN 0.729 nan 8.270 nan 0.000 0.492 46 L N 1.453 122.671 121.223 -0.008 0.000 2.416 46 L HA 0.023 4.382 4.340 0.033 0.000 0.272 46 L C 1.515 178.382 176.870 -0.006 0.000 1.161 46 L CA 0.281 55.117 54.840 -0.007 0.000 0.845 46 L CB 1.580 43.635 42.059 -0.006 0.000 1.119 46 L HN 0.662 nan 8.230 nan 0.000 0.464 47 S N 2.404 118.101 115.700 -0.005 0.000 2.406 47 S HA 0.052 4.541 4.470 0.033 0.000 0.224 47 S C 0.383 174.981 174.600 -0.004 0.000 1.030 47 S CA 0.238 58.435 58.200 -0.004 0.000 0.958 47 S CB 0.316 63.514 63.200 -0.004 0.000 0.811 47 S HN 0.377 nan 8.310 nan 0.000 0.489 48 V N 3.405 123.317 119.914 -0.003 0.000 2.532 48 V HA 0.437 4.576 4.120 0.033 0.000 0.294 48 V C -2.552 173.540 176.094 -0.002 0.000 1.036 48 V CA -1.739 60.559 62.300 -0.003 0.000 0.876 48 V CB 1.877 33.698 31.823 -0.002 0.000 1.012 48 V HN 0.256 nan 8.190 nan 0.000 0.432 49 P HA 0.199 nan 4.420 nan 0.000 0.275 49 P C -0.358 176.941 177.300 -0.002 0.000 1.266 49 P CA -0.566 62.533 63.100 -0.002 0.000 0.793 49 P CB 0.657 32.357 31.700 -0.000 0.000 1.074 50 K N 1.397 121.796 120.400 -0.002 0.000 2.278 50 K HA 0.211 4.551 4.320 0.033 0.000 0.237 50 K C -0.489 176.109 176.600 -0.003 0.000 1.229 50 K CA 0.029 56.314 56.287 -0.003 0.000 1.155 50 K CB -1.207 31.291 32.500 -0.003 0.000 1.590 50 K HN 0.330 nan 8.250 nan 0.000 0.290 51 V N -1.367 118.545 119.914 -0.004 0.000 3.001 51 V HA 0.874 5.013 4.120 0.033 0.000 0.314 51 V C -0.687 175.404 176.094 -0.006 0.000 1.099 51 V CA -1.279 61.020 62.300 -0.003 0.000 0.989 51 V CB 1.871 33.693 31.823 -0.001 0.000 1.040 51 V HN 0.339 nan 8.190 nan 0.000 0.434 52 A N 3.100 125.915 122.820 -0.007 0.000 2.342 52 A HA 0.943 5.282 4.320 0.033 0.000 0.323 52 A C -1.089 176.489 177.584 -0.011 0.000 1.125 52 A CA -0.632 51.397 52.037 -0.012 0.000 0.785 52 A CB 1.110 20.100 19.000 -0.017 0.000 1.221 52 A HN 0.987 nan 8.150 nan 0.000 0.463 53 L N 1.962 123.174 121.223 -0.017 0.000 2.365 53 L HA 0.605 4.965 4.340 0.033 0.000 0.273 53 L C -0.678 176.166 176.870 -0.043 0.000 1.000 53 L CA -0.456 54.372 54.840 -0.019 0.000 0.819 53 L CB 1.870 43.919 42.059 -0.017 0.000 1.284 53 L HN 0.644 nan 8.230 nan 0.000 0.418 54 L N 4.618 125.806 121.223 -0.058 0.000 2.298 54 L HA 0.660 5.020 4.340 0.033 0.000 0.284 54 L C -0.956 175.773 176.870 -0.235 0.000 1.013 54 L CA 0.022 54.771 54.840 -0.152 0.000 0.824 54 L CB 0.876 42.846 42.059 -0.148 0.000 1.221 54 L HN 0.438 nan 8.230 nan 0.000 0.418 55 I N 5.421 125.829 120.570 -0.270 0.000 2.378 55 I HA 0.378 4.568 4.170 0.033 0.000 0.291 55 I C -0.737 175.198 176.117 -0.304 0.000 0.992 55 I CA -0.375 60.808 61.300 -0.195 0.000 1.154 55 I CB 1.150 39.089 38.000 -0.103 0.000 1.315 55 I HN 0.425 nan 8.210 nan 0.000 0.448 56 F N 4.036 123.997 119.950 0.017 0.000 2.450 56 F HA 0.479 5.025 4.527 0.032 0.000 0.328 56 F C 1.644 177.430 175.800 -0.023 0.000 1.068 56 F CA -0.644 57.356 58.000 -0.001 0.000 1.007 56 F CB 0.921 39.919 39.000 -0.004 0.000 1.251 56 F HN 0.335 nan 8.300 nan 0.000 0.492 57 R N 0.034 120.644 120.500 0.183 0.000 2.127 57 R HA -0.147 4.212 4.340 0.033 0.000 0.238 57 R C 2.062 178.405 176.300 0.071 0.000 1.134 57 R CA 1.623 57.770 56.100 0.079 0.000 0.975 57 R CB -0.414 29.926 30.300 0.066 0.000 0.865 57 R HN 0.742 nan 8.270 nan 0.000 0.447 58 S N -0.924 114.834 115.700 0.097 0.000 2.474 58 S HA -0.008 4.481 4.470 0.033 0.000 0.235 58 S C 1.583 176.217 174.600 0.056 0.000 0.997 58 S CA 0.801 59.032 58.200 0.051 0.000 0.949 58 S CB 0.161 63.370 63.200 0.017 0.000 0.766 58 S HN 0.554 nan 8.310 nan 0.000 0.517 59 G N 0.794 109.645 108.800 0.085 0.000 2.195 59 G HA2 -0.259 3.721 3.960 0.033 0.000 0.246 59 G HA3 -0.259 3.721 3.960 0.033 0.000 0.246 59 G C -0.013 174.943 174.900 0.093 0.000 0.984 59 G CA 0.118 45.258 45.100 0.066 0.000 0.633 59 G HN 0.600 nan 8.290 nan 0.000 0.525 60 K N 0.195 120.681 120.400 0.143 0.000 2.382 60 K HA 0.516 4.855 4.320 0.033 0.000 0.275 60 K C -0.081 176.676 176.600 0.261 0.000 1.009 60 K CA -0.033 56.357 56.287 0.172 0.000 0.970 60 K CB 1.786 34.363 32.500 0.129 0.000 0.934 60 K HN 0.085 nan 8.250 nan 0.000 0.479 61 V N 3.085 123.107 119.914 0.181 0.000 2.638 61 V HA 0.232 4.371 4.120 0.033 0.000 0.306 61 V C -0.750 175.427 176.094 0.139 0.000 1.052 61 V CA -1.139 61.241 62.300 0.133 0.000 0.885 61 V CB 1.951 33.810 31.823 0.060 0.000 0.999 61 V HN 0.739 nan 8.190 nan 0.000 0.424 62 N N 1.822 120.604 118.700 0.136 0.000 2.405 62 N HA 0.595 5.355 4.740 0.033 0.000 0.299 62 N C -1.068 174.474 175.510 0.054 0.000 1.075 62 N CA -0.251 52.864 53.050 0.109 0.000 0.884 62 N CB 1.952 40.531 38.487 0.153 0.000 1.194 62 N HN 0.766 nan 8.380 nan 0.000 0.491 63 C N 1.373 120.698 119.300 0.042 0.000 2.431 63 C HA 0.706 5.186 4.460 0.033 0.000 0.321 63 C C 0.227 175.229 174.990 0.020 0.000 1.202 63 C CA -0.260 58.772 59.018 0.023 0.000 1.398 63 C CB 0.573 28.324 27.740 0.019 0.000 2.047 63 C HN 0.766 nan 8.230 nan 0.000 0.465 64 T N 2.528 117.090 114.554 0.012 0.000 2.930 64 T HA 0.676 5.045 4.350 0.033 0.000 0.290 64 T C 0.960 175.663 174.700 0.005 0.000 1.052 64 T CA 1.018 63.124 62.100 0.010 0.000 1.017 64 T CB 1.327 70.200 68.868 0.008 0.000 1.137 64 T HN 2.145 nan 8.240 nan 0.000 0.511 65 G N 1.101 109.904 108.800 0.005 0.000 2.258 65 G HA2 -0.043 3.937 3.960 0.033 0.000 0.233 65 G HA3 -0.043 3.937 3.960 0.033 0.000 0.233 65 G C 0.484 175.386 174.900 0.003 0.000 1.006 65 G CA 0.164 45.265 45.100 0.003 0.000 0.620 65 G HN 1.334 nan 8.290 nan 0.000 0.511 66 A N 0.309 123.132 122.820 0.005 0.000 2.407 66 A HA 0.662 5.001 4.320 0.033 0.000 0.248 66 A C 1.213 178.800 177.584 0.006 0.000 1.082 66 A CA 1.053 53.093 52.037 0.005 0.000 0.785 66 A CB 0.339 19.343 19.000 0.006 0.000 1.020 66 A HN 0.355 nan 8.150 nan 0.000 0.489 67 K N 0.144 120.547 120.400 0.005 0.000 2.365 67 K HA 0.053 4.393 4.320 0.033 0.000 0.197 67 K C 0.306 176.910 176.600 0.006 0.000 1.042 67 K CA 1.135 57.426 56.287 0.005 0.000 0.987 67 K CB -0.014 32.489 32.500 0.004 0.000 0.779 67 K HN 0.846 nan 8.250 nan 0.000 0.484 68 S N -1.378 114.325 115.700 0.006 0.000 2.615 68 S HA 0.257 4.747 4.470 0.033 0.000 0.269 68 S C 0.279 174.883 174.600 0.007 0.000 1.161 68 S CA -1.039 57.165 58.200 0.006 0.000 0.817 68 S CB 1.969 65.172 63.200 0.005 0.000 1.131 68 S HN -0.096 nan 8.310 nan 0.000 0.467 69 K N 0.422 120.826 120.400 0.007 0.000 2.063 69 K HA -0.157 4.182 4.320 0.033 0.000 0.208 69 K C 1.423 178.027 176.600 0.006 0.000 1.048 69 K CA 2.129 58.421 56.287 0.007 0.000 0.928 69 K CB -0.400 32.104 32.500 0.007 0.000 0.713 69 K HN 0.693 nan 8.250 nan 0.000 0.442 70 E N 0.506 120.709 120.200 0.005 0.000 2.077 70 E HA -0.194 4.176 4.350 0.033 0.000 0.193 70 E C 1.825 178.428 176.600 0.004 0.000 0.989 70 E CA 1.335 57.738 56.400 0.004 0.000 0.800 70 E CB -0.044 29.659 29.700 0.004 0.000 0.746 70 E HN 0.378 nan 8.360 nan 0.000 0.452 71 E N 0.139 120.342 120.200 0.004 0.000 2.110 71 E HA -0.183 4.187 4.350 0.033 0.000 0.193 71 E C 1.959 178.561 176.600 0.004 0.000 0.988 71 E CA 0.962 57.364 56.400 0.004 0.000 0.804 71 E CB -0.099 29.603 29.700 0.003 0.000 0.745 71 E HN 0.261 nan 8.360 nan 0.000 0.458 72 A N 1.101 123.924 122.820 0.006 0.000 1.933 72 A HA -0.256 4.084 4.320 0.033 0.000 0.218 72 A C 2.045 179.633 177.584 0.007 0.000 1.175 72 A CA 1.735 53.776 52.037 0.007 0.000 0.628 72 A CB -0.585 18.420 19.000 0.009 0.000 0.814 72 A HN 0.440 nan 8.150 nan 0.000 0.444 73 E N -0.202 120.002 120.200 0.006 0.000 2.077 73 E HA -0.179 4.191 4.350 0.033 0.000 0.193 73 E C 1.862 178.465 176.600 0.004 0.000 0.989 73 E CA 1.318 57.722 56.400 0.006 0.000 0.800 73 E CB -0.228 29.475 29.700 0.005 0.000 0.746 73 E HN 0.677 nan 8.360 nan 0.000 0.452 74 I N 0.908 121.480 120.570 0.003 0.000 2.179 74 I HA -0.292 3.897 4.170 0.033 0.000 0.242 74 I C 2.607 178.724 176.117 0.001 0.000 1.088 74 I CA 1.081 62.382 61.300 0.002 0.000 1.357 74 I CB -0.403 37.598 38.000 0.001 0.000 1.051 74 I HN 0.196 nan 8.210 nan 0.000 0.409 75 A N 1.104 123.925 122.820 0.001 0.000 1.873 75 A HA -0.224 4.116 4.320 0.033 0.000 0.218 75 A C 2.300 179.885 177.584 0.000 0.000 1.193 75 A CA 1.819 53.856 52.037 0.000 0.000 0.629 75 A CB -0.962 18.038 19.000 0.001 0.000 0.826 75 A HN 0.395 nan 8.150 nan 0.000 0.447 76 I N -0.682 119.890 120.570 0.002 0.000 2.179 76 I HA -0.272 3.918 4.170 0.033 0.000 0.242 76 I C 2.463 178.581 176.117 0.001 0.000 1.088 76 I CA 1.726 63.028 61.300 0.003 0.000 1.357 76 I CB -0.236 37.769 38.000 0.008 0.000 1.051 76 I HN 0.289 nan 8.210 nan 0.000 0.409 77 K N 0.588 120.989 120.400 0.002 0.000 2.155 77 K HA -0.128 4.212 4.320 0.033 0.000 0.203 77 K C 2.089 178.689 176.600 -0.001 0.000 1.052 77 K CA 0.952 57.240 56.287 0.001 0.000 0.948 77 K CB -0.036 32.464 32.500 0.001 0.000 0.728 77 K HN 0.237 nan 8.250 nan 0.000 0.448 78 K N 0.969 121.368 120.400 -0.002 0.000 2.032 78 K HA -0.160 4.180 4.320 0.033 0.000 0.209 78 K C 2.192 178.790 176.600 -0.005 0.000 1.048 78 K CA 1.747 58.032 56.287 -0.003 0.000 0.927 78 K CB -0.294 32.204 32.500 -0.003 0.000 0.712 78 K HN 0.234 nan 8.250 nan 0.000 0.441 79 I N -1.539 119.027 120.570 -0.006 0.000 2.315 79 I HA -0.167 4.022 4.170 0.033 0.000 0.248 79 I C 1.973 178.085 176.117 -0.009 0.000 1.117 79 I CA 1.285 62.580 61.300 -0.009 0.000 1.404 79 I CB -0.356 37.638 38.000 -0.011 0.000 1.071 79 I HN -0.009 nan 8.210 nan 0.000 0.419 80 I N 1.314 121.881 120.570 -0.006 0.000 2.163 80 I HA -0.301 3.888 4.170 0.033 0.000 0.243 80 I C 2.783 178.896 176.117 -0.006 0.000 1.085 80 I CA 1.839 63.136 61.300 -0.005 0.000 1.347 80 I CB -0.511 37.487 38.000 -0.002 0.000 1.044 80 I HN 0.316 nan 8.210 nan 0.000 0.408 81 K N 1.042 121.439 120.400 -0.005 0.000 2.057 81 K HA -0.229 4.111 4.320 0.033 0.000 0.207 81 K C 1.962 178.559 176.600 -0.006 0.000 1.049 81 K CA 1.647 57.931 56.287 -0.005 0.000 0.931 81 K CB -0.047 32.450 32.500 -0.004 0.000 0.714 81 K HN 0.357 nan 8.250 nan 0.000 0.440 82 E N 0.520 120.716 120.200 -0.008 0.000 2.085 82 E HA -0.195 4.174 4.350 0.033 0.000 0.194 82 E C 2.131 178.724 176.600 -0.011 0.000 0.994 82 E CA 1.370 57.764 56.400 -0.009 0.000 0.801 82 E CB -0.066 29.628 29.700 -0.011 0.000 0.743 82 E HN 0.328 nan 8.360 nan 0.000 0.453 83 L N 0.691 121.907 121.223 -0.013 0.000 2.072 83 L HA -0.150 4.210 4.340 0.033 0.000 0.205 83 L C 2.647 179.510 176.870 -0.012 0.000 1.079 83 L CA 1.042 55.873 54.840 -0.016 0.000 0.752 83 L CB -0.418 41.630 42.059 -0.019 0.000 0.906 83 L HN 0.045 nan 8.230 nan 0.000 0.436 84 K N 0.505 120.900 120.400 -0.009 0.000 2.044 84 K HA -0.236 4.104 4.320 0.033 0.000 0.210 84 K C 1.677 178.273 176.600 -0.007 0.000 1.049 84 K CA 2.075 58.358 56.287 -0.007 0.000 0.927 84 K CB -0.040 32.457 32.500 -0.005 0.000 0.713 84 K HN 0.185 nan 8.250 nan 0.000 0.443 85 D N -0.043 120.353 120.400 -0.007 0.000 2.218 85 D HA -0.117 4.543 4.640 0.033 0.000 0.204 85 D C 1.271 177.567 176.300 -0.006 0.000 0.976 85 D CA 1.260 55.257 54.000 -0.006 0.000 0.853 85 D CB -0.041 40.756 40.800 -0.005 0.000 0.939 85 D HN 0.390 nan 8.370 nan 0.000 0.481 86 A N -0.576 122.239 122.820 -0.008 0.000 2.278 86 A HA 0.464 4.804 4.320 0.033 0.000 0.212 86 A C 1.635 179.213 177.584 -0.009 0.000 1.213 86 A CA 0.789 52.821 52.037 -0.009 0.000 0.840 86 A CB -0.209 18.784 19.000 -0.012 0.000 0.866 86 A HN 0.208 nan 8.150 nan 0.000 0.489 87 G N -0.632 108.163 108.800 -0.008 0.000 2.141 87 G HA2 -0.205 3.775 3.960 0.033 0.000 0.242 87 G HA3 -0.205 3.775 3.960 0.033 0.000 0.242 87 G C 0.080 174.975 174.900 -0.009 0.000 0.982 87 G CA 0.188 45.283 45.100 -0.007 0.000 0.662 87 G HN 0.461 nan 8.290 nan 0.000 0.527 88 I N 0.959 121.522 120.570 -0.011 0.000 2.474 88 I HA 0.208 4.397 4.170 0.033 0.000 0.287 88 I C 0.377 176.488 176.117 -0.009 0.000 1.048 88 I CA -0.528 60.765 61.300 -0.012 0.000 1.383 88 I CB 0.946 38.935 38.000 -0.018 0.000 1.412 88 I HN 0.059 nan 8.210 nan 0.000 0.531 89 D N 6.388 126.784 120.400 -0.008 0.000 2.358 89 D HA 0.289 4.948 4.640 0.033 0.000 0.258 89 D C -0.570 175.727 176.300 -0.005 0.000 1.223 89 D CA -0.040 53.957 54.000 -0.005 0.000 0.886 89 D CB 0.709 41.507 40.800 -0.004 0.000 1.120 89 D HN 0.285 nan 8.370 nan 0.000 0.482 90 V N 1.433 121.345 119.914 -0.003 0.000 2.960 90 V HA 0.571 4.711 4.120 0.033 0.000 0.315 90 V C 0.257 176.351 176.094 0.000 0.000 1.087 90 V CA -1.140 61.159 62.300 -0.002 0.000 0.982 90 V CB 1.658 33.479 31.823 -0.003 0.000 1.039 90 V HN 0.363 nan 8.190 nan 0.000 0.437 91 I N 2.560 123.132 120.570 0.002 0.000 2.337 91 I HA 0.288 4.477 4.170 0.033 0.000 0.291 91 I C 1.324 177.442 176.117 0.003 0.000 1.046 91 I CA 0.084 61.386 61.300 0.003 0.000 1.324 91 I CB 0.989 38.992 38.000 0.006 0.000 1.409 91 I HN 0.813 nan 8.210 nan 0.000 0.494 92 E N 4.478 124.679 120.200 0.002 0.000 2.170 92 E HA 0.022 4.392 4.350 0.033 0.000 0.191 92 E C 0.001 176.603 176.600 0.002 0.000 0.981 92 E CA 0.667 57.068 56.400 0.001 0.000 0.830 92 E CB 0.153 29.853 29.700 0.000 0.000 0.775 92 E HN 0.566 nan 8.360 nan 0.000 0.470 93 N N 2.363 121.064 118.700 0.003 0.000 2.851 93 N HA 0.203 4.962 4.740 0.033 0.000 0.248 93 N C -2.457 173.055 175.510 0.005 0.000 1.221 93 N CA -0.828 52.224 53.050 0.003 0.000 0.847 93 N CB 1.562 40.050 38.487 0.003 0.000 1.150 93 N HN 0.094 nan 8.380 nan 0.000 0.507 94 P HA 0.101 nan 4.420 nan 0.000 0.274 94 P C -0.201 177.104 177.300 0.008 0.000 1.246 94 P CA -0.220 62.885 63.100 0.008 0.000 0.795 94 P CB 1.567 33.273 31.700 0.011 0.000 1.006 95 E N 1.254 121.459 120.200 0.009 0.000 2.257 95 E HA 0.211 4.580 4.350 0.033 0.000 0.278 95 E C -0.694 175.913 176.600 0.012 0.000 1.049 95 E CA -0.394 56.011 56.400 0.009 0.000 0.876 95 E CB 0.129 29.834 29.700 0.008 0.000 1.035 95 E HN 0.330 nan 8.360 nan 0.000 0.419 96 I N 5.574 126.151 120.570 0.011 0.000 2.330 96 I HA 0.199 4.389 4.170 0.033 0.000 0.286 96 I C 0.173 176.297 176.117 0.012 0.000 1.025 96 I CA -0.402 60.906 61.300 0.013 0.000 1.197 96 I CB 1.047 39.054 38.000 0.012 0.000 1.358 96 I HN 0.314 nan 8.210 nan 0.000 0.467 97 K N 7.223 127.632 120.400 0.015 0.000 2.213 97 K HA 0.430 4.770 4.320 0.033 0.000 0.270 97 K C -0.427 176.182 176.600 0.015 0.000 1.002 97 K CA -0.751 55.544 56.287 0.013 0.000 0.868 97 K CB 1.068 33.576 32.500 0.013 0.000 1.093 97 K HN 0.423 nan 8.250 nan 0.000 0.454 98 I N 4.944 125.521 120.570 0.011 0.000 2.517 98 I HA -0.047 4.143 4.170 0.033 0.000 0.285 98 I C 1.185 177.309 176.117 0.012 0.000 1.106 98 I CA 0.431 61.738 61.300 0.011 0.000 1.402 98 I CB 1.200 39.205 38.000 0.008 0.000 1.399 98 I HN 0.756 nan 8.210 nan 0.000 0.535 99 Q N 4.566 124.375 119.800 0.015 0.000 2.324 99 Q HA 0.185 4.544 4.340 0.033 0.000 0.207 99 Q C 0.513 176.520 176.000 0.011 0.000 0.928 99 Q CA 0.672 56.484 55.803 0.015 0.000 0.890 99 Q CB 0.659 29.411 28.738 0.022 0.000 1.001 99 Q HN 0.699 nan 8.270 nan 0.000 0.517 100 N N -0.495 118.212 118.700 0.012 0.000 2.405 100 N HA 0.399 5.158 4.740 0.033 0.000 0.274 100 N C -1.478 174.038 175.510 0.010 0.000 1.170 100 N CA -0.067 52.989 53.050 0.010 0.000 0.848 100 N CB 1.657 40.151 38.487 0.011 0.000 1.629 100 N HN -0.108 nan 8.380 nan 0.000 0.481 101 M N 1.947 121.551 119.600 0.008 0.000 2.518 101 M HA 0.454 4.953 4.480 0.033 0.000 0.300 101 M C -1.058 175.249 176.300 0.012 0.000 1.175 101 M CA -1.019 54.287 55.300 0.010 0.000 0.890 101 M CB 2.475 35.080 32.600 0.008 0.000 1.710 101 M HN 0.070 nan 8.290 nan 0.000 0.453 102 V N 1.674 121.597 119.914 0.016 0.000 2.448 102 V HA 0.843 4.983 4.120 0.033 0.000 0.295 102 V C -0.394 175.714 176.094 0.023 0.000 1.025 102 V CA -0.604 61.709 62.300 0.022 0.000 0.859 102 V CB 1.491 33.329 31.823 0.026 0.000 0.988 102 V HN 0.976 nan 8.190 nan 0.000 0.431 103 A N 3.478 126.314 122.820 0.028 0.000 2.355 103 A HA 0.968 5.308 4.320 0.033 0.000 0.324 103 A C 0.021 177.630 177.584 0.042 0.000 1.117 103 A CA -0.457 51.597 52.037 0.028 0.000 0.785 103 A CB 1.796 20.810 19.000 0.022 0.000 1.254 103 A HN 0.899 nan 8.150 nan 0.000 0.453 104 T N -1.280 113.298 114.554 0.040 0.000 2.912 104 T HA 0.881 5.251 4.350 0.033 0.000 0.288 104 T C -0.285 174.443 174.700 0.046 0.000 1.030 104 T CA -0.082 62.049 62.100 0.053 0.000 1.020 104 T CB 1.766 70.662 68.868 0.046 0.000 1.056 104 T HN 2.027 nan 8.240 nan 0.000 0.480 105 A N 0.913 123.767 122.820 0.057 0.000 2.594 105 A HA 0.728 5.068 4.320 0.033 0.000 0.291 105 A C -1.579 176.039 177.584 0.056 0.000 1.105 105 A CA -0.835 51.230 52.037 0.047 0.000 0.694 105 A CB 1.687 20.712 19.000 0.042 0.000 1.291 105 A HN 0.878 nan 8.150 nan 0.000 0.410 106 D N 1.184 121.610 120.400 0.044 0.000 2.481 106 D HA 0.409 5.069 4.640 0.033 0.000 0.246 106 D C 0.658 176.980 176.300 0.038 0.000 1.109 106 D CA -0.285 53.742 54.000 0.045 0.000 0.845 106 D CB 1.579 42.399 40.800 0.034 0.000 1.160 106 D HN 0.457 nan 8.370 nan 0.000 0.534 107 L N 2.372 123.620 121.223 0.041 0.000 2.362 107 L HA -0.003 4.357 4.340 0.033 0.000 0.219 107 L C 1.847 178.730 176.870 0.022 0.000 1.134 107 L CA 1.021 55.879 54.840 0.030 0.000 0.807 107 L CB -0.208 41.868 42.059 0.028 0.000 0.927 107 L HN 0.781 nan 8.230 nan 0.000 0.447 108 G N 0.815 109.628 108.800 0.022 0.000 2.179 108 G HA2 -0.300 3.679 3.960 0.033 0.000 0.260 108 G HA3 -0.300 3.679 3.960 0.033 0.000 0.260 108 G C 0.165 175.073 174.900 0.014 0.000 0.977 108 G CA 0.453 45.562 45.100 0.017 0.000 0.641 108 G HN 0.416 nan 8.290 nan 0.000 0.533 109 I N -3.507 117.072 120.570 0.014 0.000 2.865 109 I HA 0.759 4.948 4.170 0.033 0.000 0.302 109 I C -0.496 175.628 176.117 0.012 0.000 1.140 109 I CA -1.884 59.422 61.300 0.010 0.000 1.021 109 I CB 1.730 39.732 38.000 0.003 0.000 1.233 109 I HN -0.016 nan 8.210 nan 0.000 0.427 110 E N 4.811 125.017 120.200 0.009 0.000 2.089 110 E HA 0.361 4.730 4.350 0.033 0.000 0.284 110 E C -2.238 174.359 176.600 -0.005 0.000 1.023 110 E CA -1.640 54.766 56.400 0.011 0.000 0.819 110 E CB 0.584 30.292 29.700 0.014 0.000 1.076 110 E HN 0.501 nan 8.360 nan 0.000 0.396 111 P HA 0.079 nan 4.420 nan 0.000 0.279 111 P C -0.884 176.378 177.300 -0.064 0.000 1.252 111 P CA -0.539 62.535 63.100 -0.043 0.000 0.811 111 P CB 0.760 32.426 31.700 -0.056 0.000 1.035 112 N N 1.142 119.795 118.700 -0.079 0.000 2.521 112 N HA 0.139 4.898 4.740 0.033 0.000 0.236 112 N C 1.201 176.608 175.510 -0.172 0.000 1.067 112 N CA -0.355 52.639 53.050 -0.093 0.000 0.939 112 N CB -0.152 38.298 38.487 -0.062 0.000 1.201 112 N HN 0.294 nan 8.380 nan 0.000 0.511 113 L N 1.939 122.996 121.223 -0.278 0.000 2.141 113 L HA -0.126 4.233 4.340 0.033 0.000 0.209 113 L C 1.451 177.986 176.870 -0.559 0.000 1.094 113 L CA 0.833 55.333 54.840 -0.567 0.000 0.763 113 L CB -0.244 41.212 42.059 -1.005 0.000 0.908 113 L HN 0.647 nan 8.230 nan 0.000 0.437 114 D N 0.361 120.598 120.400 -0.272 0.000 2.117 114 D HA -0.184 4.476 4.640 0.033 0.000 0.197 114 D C 1.530 177.792 176.300 -0.063 0.000 0.987 114 D CA 1.451 55.425 54.000 -0.042 0.000 0.829 114 D CB -0.019 40.815 40.800 0.057 0.000 0.961 114 D HN 0.380 nan 8.370 nan 0.000 0.460 115 D N 0.829 121.177 120.400 -0.085 0.000 2.097 115 D HA -0.066 4.594 4.640 0.033 0.000 0.197 115 D C 2.370 178.610 176.300 -0.100 0.000 0.984 115 D CA 0.349 54.305 54.000 -0.073 0.000 0.826 115 D CB -0.290 40.472 40.800 -0.064 0.000 0.973 115 D HN 0.285 nan 8.370 nan 0.000 0.460 116 I N 1.384 121.865 120.570 -0.148 0.000 2.163 116 I HA -0.275 3.914 4.170 0.033 0.000 0.243 116 I C 2.499 178.516 176.117 -0.167 0.000 1.085 116 I CA 1.174 62.366 61.300 -0.179 0.000 1.347 116 I CB -0.335 37.527 38.000 -0.231 0.000 1.044 116 I HN -0.079 nan 8.210 nan 0.000 0.408 117 A N 0.458 123.187 122.820 -0.152 0.000 1.978 117 A HA -0.209 4.131 4.320 0.033 0.000 0.220 117 A C 2.234 179.797 177.584 -0.035 0.000 1.170 117 A CA 1.672 53.668 52.037 -0.068 0.000 0.636 117 A CB -0.603 18.414 19.000 0.028 0.000 0.810 117 A HN 0.434 nan 8.150 nan 0.000 0.448 118 L N -1.878 119.322 121.223 -0.039 0.000 2.307 118 L HA 0.241 4.601 4.340 0.033 0.000 0.211 118 L C 2.052 178.901 176.870 -0.036 0.000 1.099 118 L CA 1.473 56.299 54.840 -0.024 0.000 0.816 118 L CB -0.181 41.869 42.059 -0.015 0.000 0.952 118 L HN 0.368 nan 8.230 nan 0.000 0.455 119 M N -1.680 117.884 119.600 -0.059 0.000 2.367 119 M HA 0.227 4.727 4.480 0.033 0.000 0.256 119 M C -0.364 175.891 176.300 -0.075 0.000 1.091 119 M CA 0.007 55.272 55.300 -0.058 0.000 1.049 119 M CB 1.106 33.670 32.600 -0.059 0.000 1.406 119 M HN -0.162 nan 8.290 nan 0.000 0.498 120 V N 1.563 121.410 119.914 -0.112 0.000 2.409 120 V HA 0.237 4.377 4.120 0.033 0.000 0.291 120 V C -0.151 175.876 176.094 -0.113 0.000 1.020 120 V CA -1.022 61.186 62.300 -0.152 0.000 0.848 120 V CB 1.526 33.159 31.823 -0.318 0.000 0.990 120 V HN 0.205 nan 8.190 nan 0.000 0.430 121 E N 2.779 122.953 120.200 -0.044 0.000 2.390 121 E HA 0.436 4.805 4.350 0.033 0.000 0.261 121 E C 1.136 177.773 176.600 0.061 0.000 1.076 121 E CA 0.453 56.858 56.400 0.008 0.000 0.905 121 E CB 0.760 30.476 29.700 0.027 0.000 0.984 121 E HN 1.074 nan 8.360 nan 0.000 0.427 122 G N 1.958 110.805 108.800 0.079 0.000 2.147 122 G HA2 -0.274 3.706 3.960 0.033 0.000 0.244 122 G HA3 -0.274 3.706 3.960 0.033 0.000 0.244 122 G C 0.228 175.240 174.900 0.187 0.000 1.005 122 G CA 0.570 45.752 45.100 0.138 0.000 0.713 122 G HN 0.641 nan 8.290 nan 0.000 0.515 123 T N -2.758 111.846 114.554 0.083 0.000 2.918 123 T HA 0.810 5.179 4.350 0.033 0.000 0.286 123 T C -0.672 174.082 174.700 0.090 0.000 1.026 123 T CA -0.795 61.343 62.100 0.062 0.000 1.031 123 T CB 3.287 72.089 68.868 -0.110 0.000 1.046 123 T HN 0.123 nan 8.240 nan 0.000 0.479 124 E N 0.366 120.654 120.200 0.146 0.000 2.416 124 E HA 0.543 4.913 4.350 0.033 0.000 0.273 124 E C -2.020 174.807 176.600 0.379 0.000 0.935 124 E CA -0.670 55.862 56.400 0.220 0.000 0.784 124 E CB 2.855 32.683 29.700 0.214 0.000 1.301 124 E HN 0.766 nan 8.360 nan 0.000 0.454 125 Y N 1.082 121.478 120.300 0.161 0.000 2.314 125 Y HA 0.331 4.881 4.550 -0.000 0.000 0.317 125 Y C -1.672 174.134 175.900 -0.157 0.000 1.234 125 Y CA -0.674 57.422 58.100 -0.007 0.000 1.111 125 Y CB 1.308 39.743 38.460 -0.042 0.000 1.283 125 Y HN 0.508 nan 8.280 nan 0.000 0.418 126 E N 8.371 128.053 120.200 -0.863 0.000 2.738 126 E HA 0.461 4.830 4.350 0.033 0.000 0.347 126 E C -2.676 173.361 176.600 -0.938 0.000 1.077 126 E CA -1.922 54.028 56.400 -0.751 0.000 0.755 126 E CB 1.291 30.774 29.700 -0.362 0.000 1.576 126 E HN 0.316 nan 8.360 nan 0.000 0.379 127 P HA -0.178 nan 4.420 nan 0.000 0.220 127 P C 0.586 177.672 177.300 -0.356 0.000 1.144 127 P CA 1.035 63.774 63.100 -0.603 0.000 0.800 127 P CB 0.384 31.806 31.700 -0.464 0.000 0.772 128 E N -0.898 119.114 120.200 -0.314 0.000 2.216 128 E HA -0.098 4.271 4.350 0.033 0.000 0.192 128 E C 1.731 178.255 176.600 -0.125 0.000 0.988 128 E CA 0.893 57.188 56.400 -0.174 0.000 0.834 128 E CB -0.202 29.417 29.700 -0.136 0.000 0.772 128 E HN 0.386 nan 8.360 nan 0.000 0.479 129 Q N -0.678 119.017 119.800 -0.175 0.000 2.423 129 Q HA 0.169 4.528 4.340 0.033 0.000 0.231 129 Q C 0.506 176.599 176.000 0.155 0.000 0.894 129 Q CA 0.298 56.106 55.803 0.007 0.000 0.938 129 Q CB 0.735 29.540 28.738 0.112 0.000 1.079 129 Q HN 0.243 nan 8.270 nan 0.000 0.552 130 F N -1.062 118.882 119.950 -0.009 0.000 2.678 130 F HA 0.658 5.196 4.527 0.018 0.000 0.308 130 F C -2.985 172.852 175.800 0.062 0.000 1.118 130 F CA -2.617 55.404 58.000 0.034 0.000 0.959 130 F CB 0.808 39.834 39.000 0.043 0.000 1.305 130 F HN -0.280 nan 8.300 nan 0.000 0.443 131 P HA 0.505 nan 4.420 nan 0.000 0.279 131 P C 0.186 177.731 177.300 0.408 0.000 1.239 131 P CA 0.590 63.861 63.100 0.285 0.000 0.789 131 P CB 1.282 33.196 31.700 0.357 0.000 0.933 132 G N 1.457 110.439 108.800 0.303 0.000 2.796 132 G HA2 -0.153 3.827 3.960 0.033 0.000 0.571 132 G HA3 -0.153 3.827 3.960 0.033 0.000 0.571 132 G C -1.494 173.535 174.900 0.214 0.000 1.370 132 G CA -0.364 44.787 45.100 0.086 0.000 0.856 132 G HN 0.768 nan 8.290 nan 0.000 0.538 133 L N -0.257 120.953 121.223 -0.022 0.000 2.317 133 L HA 0.776 5.136 4.340 0.033 0.000 0.281 133 L C 0.226 177.135 176.870 0.065 0.000 1.024 133 L CA -1.088 53.812 54.840 0.100 0.000 0.810 133 L CB 1.787 43.763 42.059 -0.139 0.000 1.240 133 L HN 0.666 nan 8.230 nan 0.000 0.427 134 V N 5.335 125.354 119.914 0.175 0.000 2.439 134 V HA 0.326 4.465 4.120 0.033 0.000 0.282 134 V C -0.862 175.329 176.094 0.161 0.000 1.039 134 V CA -0.320 62.032 62.300 0.087 0.000 0.913 134 V CB 1.110 32.925 31.823 -0.014 0.000 0.983 134 V HN 0.715 nan 8.190 nan 0.000 0.460 135 Y N 5.259 125.539 120.300 -0.033 0.000 2.315 135 Y HA 0.527 5.101 4.550 0.039 0.000 0.324 135 Y C -0.087 175.798 175.900 -0.025 0.000 1.062 135 Y CA -0.973 57.112 58.100 -0.025 0.000 1.159 135 Y CB 1.063 39.502 38.460 -0.033 0.000 1.145 135 Y HN 0.648 nan 8.280 nan 0.000 0.442 136 R N 7.130 127.613 120.500 -0.029 0.000 2.312 136 R HA 0.554 4.913 4.340 0.033 0.000 0.311 136 R C -1.667 174.450 176.300 -0.304 0.000 1.004 136 R CA -0.344 55.665 56.100 -0.151 0.000 0.902 136 R CB 0.839 31.110 30.300 -0.049 0.000 1.073 136 R HN 0.754 nan 8.270 nan 0.000 0.457 137 L N 3.695 124.730 121.223 -0.314 0.000 2.331 137 L HA 0.276 4.636 4.340 0.033 0.000 0.275 137 L C 0.321 177.108 176.870 -0.139 0.000 1.022 137 L CA -0.760 53.914 54.840 -0.277 0.000 0.812 137 L CB 1.921 43.801 42.059 -0.299 0.000 1.257 137 L HN 0.718 nan 8.230 nan 0.000 0.435 138 D N 0.173 120.514 120.400 -0.099 0.000 2.301 138 D HA 0.013 4.672 4.640 0.033 0.000 0.206 138 D C -0.162 176.108 176.300 -0.050 0.000 0.979 138 D CA 1.030 54.995 54.000 -0.059 0.000 0.874 138 D CB 0.494 41.272 40.800 -0.037 0.000 0.968 138 D HN 0.444 nan 8.370 nan 0.000 0.510 139 D N 0.377 120.744 120.400 -0.055 0.000 2.478 139 D HA 0.190 4.850 4.640 0.033 0.000 0.240 139 D C -2.604 173.669 176.300 -0.046 0.000 1.364 139 D CA -1.589 52.386 54.000 -0.042 0.000 0.987 139 D CB 2.125 42.909 40.800 -0.028 0.000 1.328 139 D HN -0.205 nan 8.370 nan 0.000 0.584 140 P HA 0.158 nan 4.420 nan 0.000 0.274 140 P C -0.493 176.774 177.300 -0.054 0.000 1.246 140 P CA -0.571 62.505 63.100 -0.041 0.000 0.795 140 P CB 0.771 32.451 31.700 -0.034 0.000 1.006 141 K N 1.226 121.600 120.400 -0.044 0.000 2.110 141 K HA 0.271 4.611 4.320 0.033 0.000 0.260 141 K C -0.137 176.432 176.600 -0.052 0.000 1.126 141 K CA -0.286 55.972 56.287 -0.048 0.000 1.005 141 K CB -0.711 31.769 32.500 -0.034 0.000 1.336 141 K HN 0.317 nan 8.250 nan 0.000 0.369 142 V N 0.057 119.926 119.914 -0.074 0.000 3.102 142 V HA 0.608 4.747 4.120 0.033 0.000 0.312 142 V C -0.655 175.385 176.094 -0.091 0.000 1.135 142 V CA -1.051 61.207 62.300 -0.071 0.000 1.022 142 V CB 2.044 33.826 31.823 -0.068 0.000 1.056 142 V HN 0.081 nan 8.190 nan 0.000 0.436 143 V N 2.158 122.033 119.914 -0.065 0.000 2.459 143 V HA 0.621 4.760 4.120 0.033 0.000 0.295 143 V C -0.238 175.827 176.094 -0.048 0.000 1.029 143 V CA -0.437 61.824 62.300 -0.064 0.000 0.874 143 V CB 1.630 33.426 31.823 -0.044 0.000 0.985 143 V HN 0.797 nan 8.190 nan 0.000 0.438 144 V N 6.379 126.264 119.914 -0.049 0.000 2.459 144 V HA 0.540 4.680 4.120 0.033 0.000 0.295 144 V C -0.350 175.751 176.094 0.011 0.000 1.029 144 V CA -0.565 61.731 62.300 -0.006 0.000 0.874 144 V CB 1.726 33.550 31.823 0.003 0.000 0.985 144 V HN 0.643 nan 8.190 nan 0.000 0.438 145 L N 5.908 127.116 121.223 -0.025 0.000 2.333 145 L HA 0.651 5.011 4.340 0.033 0.000 0.280 145 L C -0.735 175.949 176.870 -0.311 0.000 1.004 145 L CA -0.345 54.379 54.840 -0.193 0.000 0.820 145 L CB 1.738 43.679 42.059 -0.196 0.000 1.247 145 L HN 0.459 nan 8.230 nan 0.000 0.416 146 I N 2.703 123.033 120.570 -0.399 0.000 2.406 146 I HA 0.444 4.633 4.170 0.033 0.000 0.290 146 I C -0.748 175.112 176.117 -0.428 0.000 0.999 146 I CA -0.322 60.815 61.300 -0.272 0.000 1.124 146 I CB 1.564 39.493 38.000 -0.119 0.000 1.289 146 I HN 0.338 nan 8.210 nan 0.000 0.441 147 F N 2.038 122.012 119.950 0.041 0.000 2.483 147 F HA 0.452 5.004 4.527 0.041 0.000 0.329 147 F C 1.567 177.376 175.800 0.015 0.000 1.064 147 F CA -0.506 57.521 58.000 0.045 0.000 0.986 147 F CB 1.303 40.336 39.000 0.055 0.000 1.218 147 F HN 0.508 nan 8.300 nan 0.000 0.484 148 G N -0.278 108.649 108.800 0.212 0.000 2.448 148 G HA2 -0.233 3.747 3.960 0.033 0.000 0.219 148 G HA3 -0.233 3.747 3.960 0.033 0.000 0.219 148 G C 1.515 176.469 174.900 0.090 0.000 1.127 148 G CA 1.082 46.245 45.100 0.105 0.000 0.766 148 G HN 0.644 nan 8.290 nan 0.000 0.552 149 S N -0.588 115.184 115.700 0.121 0.000 2.447 149 S HA 0.279 4.769 4.470 0.033 0.000 0.233 149 S C 2.002 176.646 174.600 0.073 0.000 1.006 149 S CA 1.176 59.423 58.200 0.079 0.000 0.957 149 S CB -0.207 63.033 63.200 0.066 0.000 0.773 149 S HN 1.549 nan 8.310 nan 0.000 0.507 150 G N 0.886 109.744 108.800 0.097 0.000 2.195 150 G HA2 -0.257 3.723 3.960 0.033 0.000 0.224 150 G HA3 -0.257 3.723 3.960 0.033 0.000 0.224 150 G C -0.011 174.952 174.900 0.106 0.000 0.990 150 G CA 0.114 45.260 45.100 0.076 0.000 0.639 150 G HN 0.719 nan 8.290 nan 0.000 0.514 151 K N 0.626 121.120 120.400 0.156 0.000 2.382 151 K HA 0.525 4.864 4.320 0.033 0.000 0.275 151 K C -0.274 176.497 176.600 0.284 0.000 1.009 151 K CA -0.103 56.294 56.287 0.184 0.000 0.970 151 K CB 0.783 33.368 32.500 0.141 0.000 0.934 151 K HN 0.074 nan 8.250 nan 0.000 0.479 152 V N 4.153 124.193 119.914 0.211 0.000 2.656 152 V HA 0.355 4.495 4.120 0.033 0.000 0.307 152 V C -0.919 175.289 176.094 0.190 0.000 1.051 152 V CA -0.927 61.482 62.300 0.181 0.000 0.893 152 V CB 2.096 33.980 31.823 0.101 0.000 0.999 152 V HN 0.535 nan 8.190 nan 0.000 0.426 153 V N 5.837 125.873 119.914 0.203 0.000 2.444 153 V HA 0.551 4.690 4.120 0.033 0.000 0.294 153 V C -0.457 175.694 176.094 0.094 0.000 1.022 153 V CA -0.409 61.994 62.300 0.170 0.000 0.850 153 V CB 1.787 33.770 31.823 0.265 0.000 0.992 153 V HN 0.685 nan 8.190 nan 0.000 0.426 154 I N 4.752 125.359 120.570 0.061 0.000 2.362 154 I HA 0.595 4.785 4.170 0.033 0.000 0.289 154 I C 0.379 176.510 176.117 0.022 0.000 0.994 154 I CA -0.174 61.142 61.300 0.027 0.000 1.158 154 I CB 2.045 40.053 38.000 0.013 0.000 1.315 154 I HN 0.755 nan 8.210 nan 0.000 0.451 155 T N 0.896 115.456 114.554 0.010 0.000 2.930 155 T HA 0.708 5.077 4.350 0.033 0.000 0.290 155 T C 0.737 175.433 174.700 -0.007 0.000 1.052 155 T CA -0.034 62.070 62.100 0.008 0.000 1.017 155 T CB 1.910 70.786 68.868 0.014 0.000 1.137 155 T HN 1.004 nan 8.240 nan 0.000 0.511 156 G N 0.451 109.248 108.800 -0.005 0.000 2.176 156 G HA2 -0.194 3.786 3.960 0.033 0.000 0.253 156 G HA3 -0.194 3.786 3.960 0.033 0.000 0.253 156 G C 0.010 174.904 174.900 -0.010 0.000 0.979 156 G CA 0.078 45.172 45.100 -0.010 0.000 0.641 156 G HN 0.928 nan 8.290 nan 0.000 0.530 157 L N -0.427 120.792 121.223 -0.007 0.000 2.461 157 L HA 0.450 4.810 4.340 0.033 0.000 0.272 157 L C 1.608 178.477 176.870 -0.003 0.000 1.197 157 L CA 0.022 54.858 54.840 -0.007 0.000 0.836 157 L CB 0.740 42.797 42.059 -0.003 0.000 1.105 157 L HN -0.009 nan 8.230 nan 0.000 0.477 158 K N 0.125 120.523 120.400 -0.004 0.000 2.370 158 K HA 0.150 4.490 4.320 0.033 0.000 0.194 158 K C -0.170 176.430 176.600 -0.000 0.000 1.070 158 K CA 0.197 56.483 56.287 -0.002 0.000 0.998 158 K CB 0.569 33.067 32.500 -0.004 0.000 0.911 158 K HN 0.739 nan 8.250 nan 0.000 0.533 159 S N -1.758 113.941 115.700 -0.001 0.000 2.596 159 S HA 0.305 4.795 4.470 0.033 0.000 0.270 159 S C 0.429 175.030 174.600 0.001 0.000 1.155 159 S CA -0.853 57.347 58.200 0.000 0.000 0.827 159 S CB 1.546 64.746 63.200 -0.001 0.000 1.130 159 S HN -0.055 nan 8.310 nan 0.000 0.467 160 E N 0.949 121.150 120.200 0.002 0.000 2.150 160 E HA -0.148 4.221 4.350 0.033 0.000 0.193 160 E C 1.626 178.227 176.600 0.002 0.000 0.985 160 E CA 1.494 57.895 56.400 0.003 0.000 0.814 160 E CB -0.073 29.630 29.700 0.004 0.000 0.752 160 E HN 0.779 nan 8.360 nan 0.000 0.466 161 E N 0.716 120.916 120.200 0.001 0.000 2.077 161 E HA -0.209 4.160 4.350 0.033 0.000 0.193 161 E C 1.545 178.144 176.600 -0.002 0.000 0.989 161 E CA 1.041 57.441 56.400 -0.000 0.000 0.800 161 E CB -0.493 29.206 29.700 -0.001 0.000 0.746 161 E HN 0.166 nan 8.360 nan 0.000 0.452 162 D N 1.519 121.916 120.400 -0.004 0.000 2.144 162 D HA -0.054 4.606 4.640 0.033 0.000 0.199 162 D C 1.955 178.250 176.300 -0.008 0.000 0.984 162 D CA 1.738 55.733 54.000 -0.008 0.000 0.834 162 D CB -0.293 40.501 40.800 -0.011 0.000 0.955 162 D HN 0.309 nan 8.370 nan 0.000 0.465 163 A N 0.984 123.801 122.820 -0.004 0.000 1.902 163 A HA -0.208 4.131 4.320 0.033 0.000 0.217 163 A C 2.057 179.642 177.584 0.001 0.000 1.181 163 A CA 1.342 53.379 52.037 -0.001 0.000 0.623 163 A CB -0.291 18.712 19.000 0.004 0.000 0.818 163 A HN 0.136 nan 8.150 nan 0.000 0.443 164 K N -0.571 119.830 120.400 0.002 0.000 2.026 164 K HA -0.124 4.216 4.320 0.033 0.000 0.208 164 K C 2.311 178.912 176.600 0.002 0.000 1.048 164 K CA 1.441 57.730 56.287 0.004 0.000 0.929 164 K CB -0.232 32.271 32.500 0.004 0.000 0.713 164 K HN 0.404 nan 8.250 nan 0.000 0.439 165 R N 0.663 121.161 120.500 -0.002 0.000 2.083 165 R HA -0.136 4.224 4.340 0.033 0.000 0.237 165 R C 2.477 178.772 176.300 -0.009 0.000 1.137 165 R CA 1.367 57.464 56.100 -0.005 0.000 0.951 165 R CB -0.531 29.764 30.300 -0.009 0.000 0.851 165 R HN 0.207 nan 8.270 nan 0.000 0.434 166 A N 1.441 124.252 122.820 -0.015 0.000 1.873 166 A HA -0.219 4.120 4.320 0.033 0.000 0.218 166 A C 2.116 179.696 177.584 -0.006 0.000 1.193 166 A CA 1.486 53.509 52.037 -0.024 0.000 0.629 166 A CB -0.688 18.295 19.000 -0.029 0.000 0.826 166 A HN 0.249 nan 8.150 nan 0.000 0.447 167 L N -0.182 121.044 121.223 0.006 0.000 2.012 167 L HA -0.164 4.196 4.340 0.033 0.000 0.210 167 L C 2.327 179.210 176.870 0.023 0.000 1.073 167 L CA 2.823 57.674 54.840 0.019 0.000 0.748 167 L CB -0.729 41.342 42.059 0.019 0.000 0.891 167 L HN 0.464 nan 8.230 nan 0.000 0.431 168 K N -0.161 120.248 120.400 0.016 0.000 2.020 168 K HA -0.231 4.108 4.320 0.033 0.000 0.212 168 K C 2.107 178.722 176.600 0.025 0.000 1.050 168 K CA 1.958 58.256 56.287 0.017 0.000 0.929 168 K CB -0.179 32.328 32.500 0.011 0.000 0.714 168 K HN 0.291 nan 8.250 nan 0.000 0.443 169 K N -0.010 120.404 120.400 0.023 0.000 2.057 169 K HA -0.127 4.213 4.320 0.033 0.000 0.207 169 K C 2.206 178.854 176.600 0.079 0.000 1.049 169 K CA 1.809 58.117 56.287 0.036 0.000 0.931 169 K CB -0.272 32.233 32.500 0.008 0.000 0.714 169 K HN 0.200 nan 8.250 nan 0.000 0.440 170 I N 1.252 121.871 120.570 0.083 0.000 2.142 170 I HA -0.309 3.881 4.170 0.033 0.000 0.240 170 I C 2.291 178.464 176.117 0.093 0.000 1.078 170 I CA 1.298 62.684 61.300 0.142 0.000 1.343 170 I CB -0.276 37.792 38.000 0.114 0.000 1.046 170 I HN 0.091 nan 8.210 nan 0.000 0.405 171 L N 0.160 121.416 121.223 0.056 0.000 2.083 171 L HA -0.241 4.118 4.340 0.033 0.000 0.209 171 L C 2.080 178.967 176.870 0.029 0.000 1.083 171 L CA 1.218 56.079 54.840 0.035 0.000 0.752 171 L CB -0.667 41.408 42.059 0.027 0.000 0.899 171 L HN 0.281 nan 8.230 nan 0.000 0.433 172 D N -0.833 119.588 120.400 0.034 0.000 2.144 172 D HA -0.123 4.537 4.640 0.033 0.000 0.200 172 D C 2.188 178.504 176.300 0.028 0.000 0.978 172 D CA 1.539 55.555 54.000 0.027 0.000 0.833 172 D CB -0.154 40.662 40.800 0.027 0.000 0.961 172 D HN 0.282 nan 8.370 nan 0.000 0.470 173 T N 0.708 115.291 114.554 0.048 0.000 2.857 173 T HA 0.019 4.389 4.350 0.033 0.000 0.266 173 T C 2.223 176.915 174.700 -0.014 0.000 1.048 173 T CA 0.395 62.515 62.100 0.033 0.000 1.139 173 T CB -0.008 68.911 68.868 0.085 0.000 0.874 173 T HN 0.158 nan 8.240 nan 0.000 0.455 174 I N 0.845 121.409 120.570 -0.011 0.000 2.439 174 I HA -0.099 4.090 4.170 0.033 0.000 0.251 174 I C 2.602 178.704 176.117 -0.025 0.000 1.139 174 I CA 0.951 62.230 61.300 -0.035 0.000 1.438 174 I CB -0.294 37.690 38.000 -0.025 0.000 1.085 174 I HN 0.181 nan 8.210 nan 0.000 0.427 175 K N 1.332 121.726 120.400 -0.010 0.000 2.059 175 K HA -0.271 4.069 4.320 0.033 0.000 0.212 175 K C 1.902 178.495 176.600 -0.013 0.000 1.050 175 K CA 1.963 58.245 56.287 -0.008 0.000 0.927 175 K CB 0.048 32.548 32.500 0.000 0.000 0.714 175 K HN 0.223 nan 8.250 nan 0.000 0.447 176 E N 0.171 120.362 120.200 -0.015 0.000 2.023 176 E HA -0.144 4.226 4.350 0.033 0.000 0.196 176 E C 0.949 177.535 176.600 -0.024 0.000 1.003 176 E CA 1.290 57.679 56.400 -0.017 0.000 0.809 176 E CB -0.166 29.523 29.700 -0.018 0.000 0.755 176 E HN 0.073 nan 8.360 nan 0.000 0.449 177 V N 0.000 119.893 119.914 -0.035 0.000 2.409 177 V HA 0.000 4.140 4.120 0.033 0.000 0.244 177 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 177 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556