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 2z31_1_C DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGSGI VVYQSPGDIG QYTFEFDGDE LFYVDLDKKE TIWMLPEFAQ DATA SEQUENCE LRSFDPQGGL QNIATGKHNL GVLTKRSNST PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVAD GVYETSFFVN RDYSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHWEP 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.099 176.117 -0.030 0.000 1.063 1 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 1 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 2 E N 3.006 123.187 120.200 -0.031 0.000 2.277 2 E HA 0.911 5.266 4.350 0.008 0.000 0.266 2 E C -0.864 175.711 176.600 -0.042 0.000 0.901 2 E CA -0.888 55.488 56.400 -0.041 0.000 0.782 2 E CB 3.037 32.712 29.700 -0.042 0.000 1.228 2 E HN 0.723 nan 8.360 nan 0.000 0.424 3 A N 1.251 124.036 122.820 -0.059 0.000 2.490 3 A HA 0.242 4.566 4.320 0.008 0.000 0.292 3 A C -0.775 176.737 177.584 -0.121 0.000 1.047 3 A CA -0.665 51.333 52.037 -0.066 0.000 0.632 3 A CB 0.601 19.578 19.000 -0.039 0.000 1.323 3 A HN 0.577 nan 8.150 nan 0.000 0.448 4 D N 0.435 120.732 120.400 -0.170 0.000 2.183 4 D HA 0.093 4.738 4.640 0.008 0.000 0.203 4 D C 0.102 176.039 176.300 -0.604 0.000 0.969 4 D CA 1.722 55.494 54.000 -0.380 0.000 0.842 4 D CB -0.019 40.529 40.800 -0.421 0.000 0.957 4 D HN 0.518 nan 8.370 nan 0.000 0.484 5 H N -1.394 117.629 119.070 -0.079 0.000 3.012 5 H HA 0.510 5.070 4.556 0.007 0.000 0.367 5 H C -0.857 174.360 175.328 -0.185 0.000 1.211 5 H CA -0.660 55.275 56.048 -0.189 0.000 1.139 5 H CB 1.967 31.647 29.762 -0.137 0.000 1.838 5 H HN -0.311 nan 8.280 nan 0.000 0.550 6 V N 0.559 120.364 119.914 -0.181 0.000 2.709 6 V HA 0.668 4.792 4.120 0.008 0.000 0.308 6 V C 0.117 176.123 176.094 -0.148 0.000 1.062 6 V CA -0.799 61.431 62.300 -0.117 0.000 0.901 6 V CB 2.315 34.083 31.823 -0.092 0.000 1.003 6 V HN 0.948 nan 8.190 nan 0.000 0.425 7 G N 1.880 110.694 108.800 0.023 0.000 2.737 7 G HA2 0.611 4.576 3.960 0.008 0.000 0.290 7 G HA3 0.611 4.576 3.960 0.008 0.000 0.290 7 G C -0.609 174.273 174.900 -0.031 0.000 1.482 7 G CA -0.257 44.914 45.100 0.119 0.000 1.017 7 G HN 0.616 nan 8.290 nan 0.000 0.529 8 S N 0.393 116.041 115.700 -0.086 0.000 2.719 8 S HA 0.629 5.103 4.470 0.008 0.000 0.285 8 S C 1.348 175.710 174.600 -0.397 0.000 1.137 8 S CA 0.209 58.309 58.200 -0.167 0.000 1.012 8 S CB 1.165 64.303 63.200 -0.104 0.000 1.134 8 S HN 1.627 nan 8.310 nan 0.000 0.544 9 G N 1.054 109.495 108.800 -0.598 0.000 2.121 9 G HA2 -0.234 3.731 3.960 0.008 0.000 0.254 9 G HA3 -0.234 3.731 3.960 0.008 0.000 0.254 9 G C -0.158 174.467 174.900 -0.459 0.000 0.763 9 G CA 0.411 45.273 45.100 -0.396 0.000 1.006 9 G HN 0.520 nan 8.290 nan 0.000 0.415 10 I N 0.020 120.334 120.570 -0.427 0.000 2.436 10 I HA 0.181 4.355 4.170 0.008 0.000 0.289 10 I C 0.545 176.545 176.117 -0.196 0.000 1.083 10 I CA -0.416 60.756 61.300 -0.213 0.000 1.372 10 I CB 1.088 39.033 38.000 -0.091 0.000 1.408 10 I HN -0.102 nan 8.210 nan 0.000 0.516 11 V N 7.409 127.309 119.914 -0.023 0.000 2.532 11 V HA 0.438 4.563 4.120 0.008 0.000 0.295 11 V C -0.020 176.174 176.094 0.166 0.000 1.041 11 V CA -0.625 61.756 62.300 0.135 0.000 0.926 11 V CB 1.962 33.916 31.823 0.218 0.000 0.992 11 V HN 0.434 nan 8.190 nan 0.000 0.457 12 V N 4.619 124.653 119.914 0.201 0.000 2.445 12 V HA 0.329 4.454 4.120 0.008 0.000 0.283 12 V C -1.309 174.909 176.094 0.207 0.000 1.014 12 V CA -0.639 61.763 62.300 0.171 0.000 0.852 12 V CB 1.101 32.963 31.823 0.064 0.000 1.021 12 V HN 0.745 nan 8.190 nan 0.000 0.435 13 Y N 3.689 124.027 120.300 0.063 0.000 2.331 13 Y HA 0.570 5.124 4.550 0.007 0.000 0.338 13 Y C 0.254 176.167 175.900 0.021 0.000 0.976 13 Y CA -0.539 57.590 58.100 0.048 0.000 1.137 13 Y CB 1.674 40.173 38.460 0.065 0.000 1.172 13 Y HN 0.617 nan 8.280 nan 0.000 0.478 14 Q N 3.912 123.418 119.800 -0.489 0.000 2.341 14 Q HA 0.418 4.762 4.340 0.008 0.000 0.268 14 Q C -0.940 174.802 176.000 -0.430 0.000 1.013 14 Q CA -0.718 54.870 55.803 -0.358 0.000 0.798 14 Q CB 2.044 30.624 28.738 -0.263 0.000 1.253 14 Q HN 0.607 nan 8.270 nan 0.000 0.457 15 S N 2.893 118.444 115.700 -0.249 0.000 2.537 15 S HA 0.703 5.178 4.470 0.008 0.000 0.301 15 S C -2.133 172.425 174.600 -0.070 0.000 1.092 15 S CA -1.184 56.922 58.200 -0.158 0.000 1.048 15 S CB 0.871 64.032 63.200 -0.065 0.000 1.053 15 S HN 0.479 nan 8.310 nan 0.000 0.501 16 P HA 0.574 nan 4.420 nan 0.000 0.278 16 P C 0.591 177.854 177.300 -0.062 0.000 1.266 16 P CA -0.012 63.058 63.100 -0.051 0.000 0.807 16 P CB 0.740 32.420 31.700 -0.034 0.000 1.094 17 G N -0.409 108.358 108.800 -0.056 0.000 2.231 17 G HA2 -0.187 3.778 3.960 0.008 0.000 0.206 17 G HA3 -0.187 3.778 3.960 0.008 0.000 0.206 17 G C 0.052 174.909 174.900 -0.072 0.000 0.996 17 G CA 0.100 45.172 45.100 -0.047 0.000 0.645 17 G HN 0.607 nan 8.290 nan 0.000 0.498 18 D N 0.294 120.602 120.400 -0.152 0.000 2.697 18 D HA -0.170 4.475 4.640 0.008 0.000 0.235 18 D C 0.572 176.765 176.300 -0.178 0.000 1.167 18 D CA 1.537 55.425 54.000 -0.187 0.000 0.656 18 D CB -1.161 39.723 40.800 0.140 0.000 1.025 18 D HN 0.713 nan 8.370 nan 0.000 0.419 19 I N 0.347 120.726 120.570 -0.318 0.000 2.342 19 I HA 0.457 4.632 4.170 0.008 0.000 0.291 19 I C 1.318 177.349 176.117 -0.143 0.000 1.010 19 I CA -0.121 61.084 61.300 -0.159 0.000 1.308 19 I CB 1.716 39.632 38.000 -0.141 0.000 1.400 19 I HN 0.047 nan 8.210 nan 0.000 0.488 20 G N 4.887 113.727 108.800 0.066 0.000 2.620 20 G HA2 0.602 4.566 3.960 0.008 0.000 0.301 20 G HA3 0.602 4.566 3.960 0.008 0.000 0.301 20 G C -1.752 173.247 174.900 0.165 0.000 1.347 20 G CA -0.465 44.757 45.100 0.203 0.000 0.971 20 G HN 0.569 nan 8.290 nan 0.000 0.488 21 Q N -0.050 119.861 119.800 0.184 0.000 2.359 21 Q HA 0.644 4.988 4.340 0.008 0.000 0.274 21 Q C -2.299 173.862 176.000 0.267 0.000 1.074 21 Q CA -1.002 54.906 55.803 0.175 0.000 0.810 21 Q CB 2.795 31.585 28.738 0.087 0.000 1.342 21 Q HN 0.598 nan 8.270 nan 0.000 0.427 22 Y N 2.250 122.647 120.300 0.162 0.000 2.331 22 Y HA 0.493 5.047 4.550 0.007 0.000 0.326 22 Y C -1.286 174.729 175.900 0.192 0.000 1.020 22 Y CA -0.131 58.082 58.100 0.187 0.000 1.136 22 Y CB 1.841 40.432 38.460 0.218 0.000 1.157 22 Y HN 0.770 nan 8.280 nan 0.000 0.444 23 T N 1.568 116.024 114.554 -0.163 0.000 2.887 23 T HA 0.660 5.015 4.350 0.008 0.000 0.292 23 T C -1.565 173.009 174.700 -0.209 0.000 1.087 23 T CA -0.743 61.279 62.100 -0.131 0.000 1.009 23 T CB 1.957 70.757 68.868 -0.114 0.000 1.203 23 T HN 0.261 nan 8.240 nan 0.000 0.518 24 F N 0.462 119.955 119.950 -0.762 0.000 2.493 24 F HA 0.654 5.185 4.527 0.008 0.000 0.329 24 F C 0.179 175.730 175.800 -0.416 0.000 1.126 24 F CA -1.166 56.384 58.000 -0.751 0.000 0.937 24 F CB 2.117 40.288 39.000 -1.382 0.000 1.146 24 F HN 0.743 nan 8.300 nan 0.000 0.442 25 E N 2.994 123.141 120.200 -0.088 0.000 2.266 25 E HA 0.461 4.816 4.350 0.008 0.000 0.268 25 E C -1.863 174.840 176.600 0.170 0.000 0.879 25 E CA -0.799 55.649 56.400 0.080 0.000 0.762 25 E CB 2.528 32.295 29.700 0.112 0.000 1.199 25 E HN 0.390 nan 8.360 nan 0.000 0.422 26 F N 3.355 123.345 119.950 0.066 0.000 2.612 26 F HA 0.249 4.781 4.527 0.007 0.000 0.332 26 F C -0.858 174.998 175.800 0.093 0.000 1.167 26 F CA -0.729 57.311 58.000 0.067 0.000 0.970 26 F CB 0.959 40.018 39.000 0.098 0.000 1.234 26 F HN 0.462 nan 8.300 nan 0.000 0.453 27 D N 4.480 124.615 120.400 -0.442 0.000 2.746 27 D HA -0.146 4.499 4.640 0.008 0.000 0.236 27 D C 1.243 177.491 176.300 -0.087 0.000 1.129 27 D CA 1.930 55.746 54.000 -0.306 0.000 0.691 27 D CB -1.074 39.515 40.800 -0.352 0.000 1.077 27 D HN 1.259 nan 8.370 nan 0.000 0.432 28 G N -1.100 107.683 108.800 -0.028 0.000 2.328 28 G HA2 -0.338 3.627 3.960 0.008 0.000 0.256 28 G HA3 -0.338 3.627 3.960 0.008 0.000 0.256 28 G C 0.195 175.088 174.900 -0.011 0.000 1.014 28 G CA 0.551 45.641 45.100 -0.017 0.000 0.620 28 G HN 0.508 nan 8.290 nan 0.000 0.530 29 D N 0.664 121.130 120.400 0.109 0.000 2.387 29 D HA 0.446 5.091 4.640 0.008 0.000 0.251 29 D C 0.279 176.846 176.300 0.445 0.000 1.141 29 D CA -0.161 53.975 54.000 0.228 0.000 0.987 29 D CB 1.032 41.946 40.800 0.189 0.000 1.116 29 D HN 0.445 nan 8.370 nan 0.000 0.491 30 E N 1.179 121.687 120.200 0.513 0.000 2.134 30 E HA 0.160 4.515 4.350 0.008 0.000 0.278 30 E C 0.540 177.223 176.600 0.138 0.000 0.959 30 E CA -0.412 56.152 56.400 0.273 0.000 0.783 30 E CB 0.825 30.555 29.700 0.050 0.000 1.095 30 E HN 0.347 nan 8.360 nan 0.000 0.399 31 L N 4.798 126.053 121.223 0.055 0.000 2.034 31 L HA 0.090 4.435 4.340 0.008 0.000 0.203 31 L C 0.473 177.302 176.870 -0.069 0.000 1.074 31 L CA 0.904 55.788 54.840 0.074 0.000 0.748 31 L CB -0.143 41.938 42.059 0.036 0.000 0.905 31 L HN 0.584 nan 8.230 nan 0.000 0.439 32 F N -2.332 117.443 119.950 -0.293 0.000 2.858 32 F HA 0.492 5.024 4.527 0.008 0.000 0.319 32 F C -1.362 174.304 175.800 -0.224 0.000 1.166 32 F CA -2.097 55.615 58.000 -0.480 0.000 0.899 32 F CB 0.714 38.911 39.000 -1.337 0.000 1.332 32 F HN -0.019 nan 8.300 nan 0.000 0.461 33 Y N -0.646 119.789 120.300 0.225 0.000 2.553 33 Y HA 0.811 5.365 4.550 0.007 0.000 0.347 33 Y C -1.895 174.147 175.900 0.236 0.000 1.019 33 Y CA -1.960 56.269 58.100 0.216 0.000 1.032 33 Y CB 1.472 39.952 38.460 0.035 0.000 1.284 33 Y HN 0.566 nan 8.280 nan 0.000 0.466 34 V N 3.192 123.303 119.914 0.329 0.000 2.368 34 V HA 0.072 4.196 4.120 0.008 0.000 0.266 34 V C -0.102 176.087 176.094 0.158 0.000 1.045 34 V CA -0.463 61.908 62.300 0.118 0.000 0.899 34 V CB 0.762 32.692 31.823 0.177 0.000 1.006 34 V HN 0.851 nan 8.190 nan 0.000 0.470 35 D N 5.089 125.491 120.400 0.003 0.000 2.367 35 D HA 0.055 4.699 4.640 0.008 0.000 0.255 35 D C 1.189 177.537 176.300 0.080 0.000 1.300 35 D CA 0.054 54.130 54.000 0.127 0.000 0.959 35 D CB 0.827 41.651 40.800 0.040 0.000 1.064 35 D HN 0.514 nan 8.370 nan 0.000 0.509 36 L N 2.715 124.008 121.223 0.115 0.000 2.263 36 L HA -0.194 4.150 4.340 0.008 0.000 0.216 36 L C 1.689 178.587 176.870 0.046 0.000 1.111 36 L CA 0.873 55.757 54.840 0.073 0.000 0.773 36 L CB -0.125 41.996 42.059 0.102 0.000 0.906 36 L HN 0.328 nan 8.230 nan 0.000 0.439 37 D N 0.076 120.506 120.400 0.051 0.000 2.149 37 D HA -0.087 4.558 4.640 0.008 0.000 0.206 37 D C 1.975 178.285 176.300 0.016 0.000 0.967 37 D CA 1.052 55.073 54.000 0.035 0.000 0.848 37 D CB 0.050 40.874 40.800 0.041 0.000 0.998 37 D HN 0.290 nan 8.370 nan 0.000 0.474 38 K N 0.692 121.100 120.400 0.014 0.000 2.459 38 K HA 0.063 4.387 4.320 0.008 0.000 0.193 38 K C 0.121 176.704 176.600 -0.028 0.000 1.030 38 K CA 0.024 56.307 56.287 -0.006 0.000 1.026 38 K CB 0.389 32.885 32.500 -0.007 0.000 0.809 38 K HN -0.004 nan 8.250 nan 0.000 0.504 39 K N 1.523 121.905 120.400 -0.030 0.000 3.077 39 K HA -0.216 4.108 4.320 0.008 0.000 0.264 39 K C -0.628 175.919 176.600 -0.088 0.000 1.008 39 K CA 0.697 56.949 56.287 -0.058 0.000 0.740 39 K CB -1.240 31.225 32.500 -0.059 0.000 1.273 39 K HN 0.376 nan 8.250 nan 0.000 0.477 40 E N 0.065 120.210 120.200 -0.092 0.000 2.317 40 E HA 0.247 4.601 4.350 0.008 0.000 0.270 40 E C -0.956 175.526 176.600 -0.197 0.000 0.885 40 E CA -0.612 55.713 56.400 -0.126 0.000 0.760 40 E CB 1.607 31.250 29.700 -0.095 0.000 1.227 40 E HN 0.053 nan 8.360 nan 0.000 0.434 41 T N 4.139 118.550 114.554 -0.239 0.000 2.723 41 T HA 0.254 4.609 4.350 0.008 0.000 0.297 41 T C -0.011 174.460 174.700 -0.382 0.000 0.925 41 T CA -0.429 61.423 62.100 -0.412 0.000 1.030 41 T CB -0.134 68.440 68.868 -0.490 0.000 0.905 41 T HN 0.234 nan 8.240 nan 0.000 0.502 42 I N 3.930 124.159 120.570 -0.568 0.000 2.287 42 I HA 0.251 4.426 4.170 0.008 0.000 0.290 42 I C -0.294 175.635 176.117 -0.313 0.000 1.069 42 I CA -1.546 59.458 61.300 -0.493 0.000 1.237 42 I CB -0.248 37.147 38.000 -1.009 0.000 1.418 42 I HN 0.630 nan 8.210 nan 0.000 0.481 43 W N 5.959 127.238 121.300 -0.036 0.000 2.287 43 W HA 0.257 4.922 4.660 0.008 0.000 0.313 43 W C 1.613 178.162 176.519 0.049 0.000 1.267 43 W CA -0.631 56.770 57.345 0.094 0.000 1.201 43 W CB 0.847 30.366 29.460 0.098 0.000 1.196 43 W HN 0.538 nan 8.180 nan 0.000 0.536 44 M N 2.746 122.480 119.600 0.223 0.000 2.132 44 M HA 0.019 4.504 4.480 0.008 0.000 0.263 44 M C 0.162 176.499 176.300 0.062 0.000 1.065 44 M CA 1.911 57.281 55.300 0.116 0.000 1.122 44 M CB -0.055 32.596 32.600 0.086 0.000 1.365 44 M HN 0.270 nan 8.290 nan 0.000 0.411 45 L N 0.870 122.116 121.223 0.038 0.000 2.257 45 L HA 0.259 4.604 4.340 0.008 0.000 0.290 45 L C -1.889 175.021 176.870 0.067 0.000 1.044 45 L CA -1.964 52.819 54.840 -0.094 0.000 0.810 45 L CB 0.820 42.537 42.059 -0.570 0.000 1.193 45 L HN 0.056 nan 8.230 nan 0.000 0.425 46 P HA -0.215 nan 4.420 nan 0.000 0.211 46 P C 1.239 178.565 177.300 0.043 0.000 1.179 46 P CA 0.929 64.058 63.100 0.050 0.000 0.910 46 P CB 0.077 31.787 31.700 0.016 0.000 0.785 47 E N -0.653 119.593 120.200 0.077 0.000 2.394 47 E HA -0.219 4.135 4.350 0.008 0.000 0.202 47 E C 1.448 178.138 176.600 0.150 0.000 1.029 47 E CA 1.265 57.722 56.400 0.095 0.000 0.855 47 E CB -1.085 28.688 29.700 0.122 0.000 0.770 47 E HN 0.230 nan 8.360 nan 0.000 0.527 48 F N 1.416 121.274 119.950 -0.153 0.000 2.270 48 F HA 0.245 4.777 4.527 0.007 0.000 0.295 48 F C 2.669 178.081 175.800 -0.646 0.000 1.087 48 F CA 0.652 58.486 58.000 -0.276 0.000 1.365 48 F CB -0.639 38.299 39.000 -0.103 0.000 1.056 48 F HN 0.112 nan 8.300 nan 0.000 0.506 49 A N -0.846 121.603 122.820 -0.619 0.000 2.209 49 A HA -0.116 4.209 4.320 0.008 0.000 0.212 49 A C 1.873 179.189 177.584 -0.445 0.000 1.158 49 A CA 0.834 52.306 52.037 -0.942 0.000 0.742 49 A CB -0.636 17.867 19.000 -0.829 0.000 0.790 49 A HN 0.451 nan 8.150 nan 0.000 0.472 50 Q N -1.171 118.460 119.800 -0.282 0.000 2.403 50 Q HA 0.290 4.634 4.340 0.008 0.000 0.203 50 Q C 0.843 176.735 176.000 -0.180 0.000 0.932 50 Q CA 0.323 56.016 55.803 -0.182 0.000 0.945 50 Q CB 0.230 28.899 28.738 -0.115 0.000 1.045 50 Q HN 0.657 nan 8.270 nan 0.000 0.511 51 L N -0.359 120.719 121.223 -0.242 0.000 2.993 51 L HA 0.245 4.589 4.340 0.008 0.000 0.264 51 L C 0.172 176.910 176.870 -0.220 0.000 1.154 51 L CA -0.045 54.665 54.840 -0.216 0.000 0.972 51 L CB 0.764 42.677 42.059 -0.244 0.000 1.373 51 L HN 0.033 nan 8.230 nan 0.000 0.564 52 R N -0.691 119.634 120.500 -0.290 0.000 2.710 52 R HA 0.724 5.069 4.340 0.008 0.000 0.270 52 R C -1.210 174.955 176.300 -0.226 0.000 1.021 52 R CA -0.445 55.537 56.100 -0.196 0.000 0.889 52 R CB 1.856 32.067 30.300 -0.147 0.000 1.243 52 R HN -0.082 nan 8.270 nan 0.000 0.464 53 S N 0.416 116.138 115.700 0.037 0.000 2.671 53 S HA 0.797 5.272 4.470 0.008 0.000 0.277 53 S C -1.359 173.455 174.600 0.356 0.000 1.165 53 S CA -0.835 57.464 58.200 0.165 0.000 0.822 53 S CB 1.988 65.205 63.200 0.028 0.000 1.150 53 S HN 0.596 nan 8.310 nan 0.000 0.479 54 F N 1.250 121.229 119.950 0.049 0.000 2.596 54 F HA 0.500 5.031 4.527 0.007 0.000 0.311 54 F C -1.566 174.122 175.800 -0.186 0.000 1.116 54 F CA -0.819 57.110 58.000 -0.119 0.000 0.957 54 F CB 1.785 40.513 39.000 -0.453 0.000 1.250 54 F HN 0.777 nan 8.300 nan 0.000 0.444 55 D N 7.237 127.024 120.400 -1.022 0.000 2.325 55 D HA 0.295 4.940 4.640 0.008 0.000 0.251 55 D C -1.935 173.757 176.300 -1.013 0.000 1.196 55 D CA -2.080 51.451 54.000 -0.782 0.000 0.866 55 D CB 2.127 42.628 40.800 -0.499 0.000 1.101 55 D HN 0.277 nan 8.370 nan 0.000 0.476 56 P HA -0.188 nan 4.420 nan 0.000 0.217 56 P C 1.317 178.410 177.300 -0.344 0.000 1.151 56 P CA 1.080 63.945 63.100 -0.392 0.000 0.849 56 P CB 0.309 31.864 31.700 -0.242 0.000 0.787 57 Q N -0.877 118.735 119.800 -0.312 0.000 2.173 57 Q HA -0.151 4.193 4.340 0.008 0.000 0.208 57 Q C 2.372 178.236 176.000 -0.227 0.000 0.989 57 Q CA 2.131 57.799 55.803 -0.224 0.000 0.872 57 Q CB -1.740 26.890 28.738 -0.181 0.000 0.909 57 Q HN 0.327 nan 8.270 nan 0.000 0.420 58 G N 0.463 109.079 108.800 -0.307 0.000 2.418 58 G HA2 -0.197 3.767 3.960 0.008 0.000 0.217 58 G HA3 -0.197 3.767 3.960 0.008 0.000 0.217 58 G C 1.511 176.274 174.900 -0.228 0.000 1.158 58 G CA 1.011 46.032 45.100 -0.132 0.000 0.771 58 G HN 0.497 nan 8.290 nan 0.000 0.545 59 G N 1.135 109.693 108.800 -0.403 0.000 2.480 59 G HA2 -0.196 3.769 3.960 0.008 0.000 0.216 59 G HA3 -0.196 3.769 3.960 0.008 0.000 0.216 59 G C 1.812 176.431 174.900 -0.468 0.000 1.200 59 G CA 0.897 45.443 45.100 -0.923 0.000 0.782 59 G HN 0.406 nan 8.290 nan 0.000 0.554 60 L N 0.225 121.302 121.223 -0.243 0.000 2.021 60 L HA -0.239 4.105 4.340 0.008 0.000 0.215 60 L C 2.972 179.775 176.870 -0.112 0.000 1.074 60 L CA 1.966 56.726 54.840 -0.134 0.000 0.760 60 L CB -0.657 41.338 42.059 -0.107 0.000 0.889 60 L HN 0.325 nan 8.230 nan 0.000 0.433 61 Q N 0.597 120.329 119.800 -0.113 0.000 2.061 61 Q HA -0.206 4.139 4.340 0.008 0.000 0.204 61 Q C 1.932 177.910 176.000 -0.036 0.000 0.984 61 Q CA 1.935 57.698 55.803 -0.066 0.000 0.846 61 Q CB -0.170 28.540 28.738 -0.046 0.000 0.902 61 Q HN 0.427 nan 8.270 nan 0.000 0.421 62 N N -0.199 118.488 118.700 -0.022 0.000 2.216 62 N HA -0.070 4.675 4.740 0.008 0.000 0.183 62 N C 1.630 177.189 175.510 0.081 0.000 1.017 62 N CA 1.160 54.264 53.050 0.090 0.000 0.861 62 N CB -0.081 38.582 38.487 0.294 0.000 0.986 62 N HN 0.307 nan 8.380 nan 0.000 0.428 63 I N 1.678 122.269 120.570 0.035 0.000 2.226 63 I HA -0.188 3.987 4.170 0.008 0.000 0.245 63 I C 2.363 178.387 176.117 -0.155 0.000 1.100 63 I CA 0.678 61.988 61.300 0.016 0.000 1.374 63 I CB -1.211 36.810 38.000 0.034 0.000 1.057 63 I HN 0.008 nan 8.210 nan 0.000 0.413 64 A N 0.569 123.318 122.820 -0.118 0.000 1.986 64 A HA -0.215 4.110 4.320 0.008 0.000 0.220 64 A C 2.333 179.849 177.584 -0.114 0.000 1.171 64 A CA 2.487 54.443 52.037 -0.136 0.000 0.640 64 A CB -0.978 17.974 19.000 -0.080 0.000 0.811 64 A HN 0.477 nan 8.150 nan 0.000 0.451 65 T N -0.795 113.727 114.554 -0.054 0.000 3.014 65 T HA 0.102 4.457 4.350 0.008 0.000 0.263 65 T C 1.941 176.657 174.700 0.027 0.000 1.078 65 T CA 0.879 62.987 62.100 0.013 0.000 1.135 65 T CB -0.359 68.531 68.868 0.037 0.000 0.895 65 T HN 0.546 nan 8.240 nan 0.000 0.480 66 G N 1.921 110.691 108.800 -0.051 0.000 2.421 66 G HA2 -0.241 3.723 3.960 0.008 0.000 0.216 66 G HA3 -0.241 3.723 3.960 0.008 0.000 0.216 66 G C 1.484 176.291 174.900 -0.154 0.000 1.171 66 G CA 1.050 46.135 45.100 -0.025 0.000 0.775 66 G HN 0.462 nan 8.290 nan 0.000 0.543 67 K N -0.224 119.783 120.400 -0.656 0.000 2.009 67 K HA -0.229 4.096 4.320 0.008 0.000 0.210 67 K C 2.196 178.764 176.600 -0.053 0.000 1.049 67 K CA 1.835 57.775 56.287 -0.579 0.000 0.929 67 K CB -0.378 31.734 32.500 -0.647 0.000 0.714 67 K HN 0.487 nan 8.250 nan 0.000 0.440 68 H N 0.818 119.824 119.070 -0.107 0.000 2.254 68 H HA -0.132 4.428 4.556 0.006 0.000 0.294 68 H C 1.859 177.195 175.328 0.014 0.000 1.071 68 H CA 2.569 58.600 56.048 -0.028 0.000 1.228 68 H CB -0.321 29.424 29.762 -0.029 0.000 1.358 68 H HN 0.293 nan 8.280 nan 0.000 0.495 69 N N 0.509 119.195 118.700 -0.024 0.000 2.061 69 N HA -0.159 4.586 4.740 0.008 0.000 0.193 69 N C 0.761 176.253 175.510 -0.030 0.000 1.030 69 N CA 0.924 53.945 53.050 -0.049 0.000 0.856 69 N CB -0.691 37.851 38.487 0.091 0.000 1.023 69 N HN 0.351 nan 8.380 nan 0.000 0.424 70 L N 0.605 121.865 121.223 0.060 0.000 2.505 70 L HA 0.260 4.605 4.340 0.008 0.000 0.275 70 L C 0.928 177.834 176.870 0.059 0.000 1.264 70 L CA 0.448 55.351 54.840 0.105 0.000 1.148 70 L CB -0.458 41.749 42.059 0.246 0.000 1.377 70 L HN 0.255 nan 8.230 nan 0.000 0.442 71 G N 1.396 110.192 108.800 -0.007 0.000 4.197 71 G HA2 -0.120 3.845 3.960 0.008 0.000 0.197 71 G HA3 -0.120 3.845 3.960 0.008 0.000 0.197 71 G C 0.605 175.470 174.900 -0.060 0.000 1.033 71 G CA 0.131 45.214 45.100 -0.029 0.000 0.876 71 G HN 0.181 nan 8.290 nan 0.000 0.314 72 V N 2.425 122.265 119.914 -0.124 0.000 2.594 72 V HA 0.026 4.151 4.120 0.008 0.000 0.253 72 V C 2.599 178.669 176.094 -0.039 0.000 1.069 72 V CA 1.549 63.787 62.300 -0.104 0.000 1.082 72 V CB -0.396 31.338 31.823 -0.149 0.000 0.680 72 V HN 0.311 nan 8.190 nan 0.000 0.469 73 L N -0.362 120.847 121.223 -0.023 0.000 2.121 73 L HA -0.030 4.315 4.340 0.008 0.000 0.200 73 L C 2.631 179.509 176.870 0.014 0.000 1.077 73 L CA 1.890 56.734 54.840 0.007 0.000 0.766 73 L CB -1.489 40.584 42.059 0.023 0.000 0.931 73 L HN 0.317 nan 8.230 nan 0.000 0.452 74 T N 0.374 114.940 114.554 0.019 0.000 2.792 74 T HA -0.284 4.071 4.350 0.008 0.000 0.268 74 T C 1.715 176.424 174.700 0.015 0.000 1.059 74 T CA 2.004 64.117 62.100 0.023 0.000 1.136 74 T CB -0.163 68.719 68.868 0.023 0.000 0.846 74 T HN 0.352 nan 8.240 nan 0.000 0.489 75 K N 0.904 121.308 120.400 0.007 0.000 2.063 75 K HA 0.095 4.420 4.320 0.008 0.000 0.204 75 K C 2.467 179.072 176.600 0.008 0.000 1.039 75 K CA 0.330 56.620 56.287 0.005 0.000 0.957 75 K CB -0.217 32.282 32.500 -0.003 0.000 0.764 75 K HN 0.058 nan 8.250 nan 0.000 0.447 76 R N 1.145 121.649 120.500 0.006 0.000 2.154 76 R HA -0.109 4.235 4.340 0.008 0.000 0.248 76 R C 1.626 177.936 176.300 0.016 0.000 1.155 76 R CA 2.005 58.112 56.100 0.010 0.000 0.979 76 R CB -0.336 29.971 30.300 0.010 0.000 0.869 76 R HN 0.430 nan 8.270 nan 0.000 0.452 77 S N 0.107 115.819 115.700 0.020 0.000 2.803 77 S HA 0.015 4.490 4.470 0.008 0.000 0.228 77 S C 0.560 175.173 174.600 0.023 0.000 0.953 77 S CA 0.126 58.341 58.200 0.025 0.000 0.983 77 S CB -0.033 63.187 63.200 0.034 0.000 0.784 77 S HN 0.471 nan 8.310 nan 0.000 0.498 78 N N 0.786 119.496 118.700 0.018 0.000 2.678 78 N HA -0.237 4.508 4.740 0.008 0.000 0.250 78 N C 0.004 175.524 175.510 0.016 0.000 1.136 78 N CA 1.138 54.197 53.050 0.015 0.000 0.757 78 N CB -1.682 36.814 38.487 0.015 0.000 1.135 78 N HN 0.639 nan 8.380 nan 0.000 0.565 79 S N -3.497 112.215 115.700 0.019 0.000 2.990 79 S HA -0.154 4.320 4.470 0.008 0.000 0.273 79 S C 0.001 174.617 174.600 0.027 0.000 1.323 79 S CA 0.882 59.094 58.200 0.020 0.000 1.084 79 S CB -1.561 61.647 63.200 0.014 0.000 1.323 79 S HN 0.505 nan 8.310 nan 0.000 0.682 80 T N 4.394 118.968 114.554 0.033 0.000 2.476 80 T HA 0.121 4.475 4.350 0.008 0.000 0.236 80 T C -1.096 173.634 174.700 0.051 0.000 1.100 80 T CA 0.172 62.297 62.100 0.042 0.000 1.485 80 T CB -0.210 68.688 68.868 0.050 0.000 1.093 80 T HN 0.370 nan 8.240 nan 0.000 0.495 81 P HA 0.346 nan 4.420 nan 0.000 0.271 81 P C -0.306 177.042 177.300 0.080 0.000 1.233 81 P CA -0.618 62.512 63.100 0.050 0.000 0.789 81 P CB 0.649 32.371 31.700 0.035 0.000 0.951 82 A N 1.270 124.140 122.820 0.082 0.000 2.332 82 A HA 0.427 4.751 4.320 0.008 0.000 0.258 82 A C 0.222 177.902 177.584 0.159 0.000 1.087 82 A CA -0.094 52.025 52.037 0.138 0.000 0.802 82 A CB -0.338 18.673 19.000 0.019 0.000 1.042 82 A HN 0.513 nan 8.150 nan 0.000 0.489 83 T N 3.005 117.739 114.554 0.301 0.000 2.743 83 T HA 0.211 4.566 4.350 0.008 0.000 0.292 83 T C 0.258 175.145 174.700 0.311 0.000 0.972 83 T CA -0.448 61.808 62.100 0.259 0.000 0.967 83 T CB 0.024 69.024 68.868 0.220 0.000 0.926 83 T HN 0.641 nan 8.240 nan 0.000 0.459 84 N N 3.506 122.329 118.700 0.205 0.000 2.329 84 N HA 0.065 4.810 4.740 0.008 0.000 0.237 84 N C 0.187 175.808 175.510 0.184 0.000 1.258 84 N CA 0.438 53.611 53.050 0.205 0.000 0.866 84 N CB 0.620 39.219 38.487 0.187 0.000 1.102 84 N HN 0.589 nan 8.380 nan 0.000 0.440 85 E N -0.302 119.973 120.200 0.126 0.000 2.423 85 E HA 0.604 4.958 4.350 0.008 0.000 0.269 85 E C -1.034 175.467 176.600 -0.165 0.000 0.948 85 E CA -0.947 55.478 56.400 0.042 0.000 0.802 85 E CB 1.525 31.300 29.700 0.126 0.000 1.339 85 E HN 0.524 nan 8.360 nan 0.000 0.445 86 A N 2.094 124.838 122.820 -0.128 0.000 2.273 86 A HA 0.577 4.902 4.320 0.008 0.000 0.315 86 A C -2.318 175.184 177.584 -0.136 0.000 1.256 86 A CA -1.442 50.489 52.037 -0.178 0.000 0.851 86 A CB 0.416 19.360 19.000 -0.093 0.000 1.172 86 A HN 0.215 nan 8.150 nan 0.000 0.508 87 P HA 0.197 nan 4.420 nan 0.000 0.274 87 P C -1.078 176.192 177.300 -0.049 0.000 1.237 87 P CA -0.088 62.974 63.100 -0.064 0.000 0.793 87 P CB 0.826 32.522 31.700 -0.007 0.000 0.977 88 Q N 0.381 120.155 119.800 -0.043 0.000 2.320 88 Q HA 0.559 4.903 4.340 0.008 0.000 0.268 88 Q C -0.608 175.371 176.000 -0.035 0.000 1.023 88 Q CA -0.580 55.206 55.803 -0.027 0.000 0.744 88 Q CB 2.224 30.958 28.738 -0.006 0.000 1.246 88 Q HN 0.528 nan 8.270 nan 0.000 0.462 89 A N 2.193 125.005 122.820 -0.013 0.000 2.293 89 A HA 0.856 5.181 4.320 0.008 0.000 0.302 89 A C -0.394 177.243 177.584 0.089 0.000 1.119 89 A CA -0.146 51.892 52.037 0.000 0.000 0.823 89 A CB 0.789 19.765 19.000 -0.041 0.000 1.097 89 A HN 0.574 nan 8.150 nan 0.000 0.491 90 T N 1.022 115.677 114.554 0.168 0.000 3.109 90 T HA 0.443 4.797 4.350 0.008 0.000 0.311 90 T C -1.089 173.795 174.700 0.305 0.000 1.011 90 T CA -0.369 61.886 62.100 0.258 0.000 1.026 90 T CB 1.253 70.329 68.868 0.347 0.000 1.047 90 T HN 0.472 nan 8.240 nan 0.000 0.448 91 V N 5.146 125.215 119.914 0.259 0.000 2.398 91 V HA 0.825 4.950 4.120 0.008 0.000 0.286 91 V C -0.793 175.427 176.094 0.210 0.000 1.026 91 V CA -0.649 61.746 62.300 0.159 0.000 0.868 91 V CB 0.605 32.487 31.823 0.098 0.000 0.982 91 V HN 0.848 nan 8.190 nan 0.000 0.443 92 F N 5.391 125.275 119.950 -0.109 0.000 2.631 92 F HA 0.896 5.427 4.527 0.008 0.000 0.308 92 F C -2.981 172.676 175.800 -0.237 0.000 1.097 92 F CA -2.886 55.050 58.000 -0.107 0.000 0.952 92 F CB 1.392 40.392 39.000 0.000 0.000 1.307 92 F HN 0.291 nan 8.300 nan 0.000 0.450 93 P HA 0.188 nan 4.420 nan 0.000 0.277 93 P C -0.488 176.804 177.300 -0.013 0.000 1.271 93 P CA -0.269 62.728 63.100 -0.172 0.000 0.795 93 P CB 2.030 33.752 31.700 0.038 0.000 1.101 94 K N -0.102 120.287 120.400 -0.018 0.000 2.168 94 K HA 0.068 4.393 4.320 0.008 0.000 0.201 94 K C 0.688 177.344 176.600 0.093 0.000 1.049 94 K CA 0.624 56.947 56.287 0.060 0.000 0.974 94 K CB 0.173 32.694 32.500 0.035 0.000 0.792 94 K HN 0.615 nan 8.250 nan 0.000 0.463 95 S N -0.082 115.659 115.700 0.068 0.000 2.697 95 S HA 0.512 4.986 4.470 0.008 0.000 0.289 95 S C -2.958 171.695 174.600 0.089 0.000 1.149 95 S CA -1.646 56.595 58.200 0.069 0.000 0.850 95 S CB 1.581 64.802 63.200 0.036 0.000 1.151 95 S HN -0.106 nan 8.310 nan 0.000 0.491 96 P HA 0.164 nan 4.420 nan 0.000 0.266 96 P C -0.154 177.210 177.300 0.107 0.000 1.215 96 P CA -0.334 62.828 63.100 0.104 0.000 0.763 96 P CB 0.189 31.935 31.700 0.076 0.000 0.806 97 V N 3.554 123.573 119.914 0.174 0.000 2.393 97 V HA 0.111 4.235 4.120 0.008 0.000 0.257 97 V C -0.098 176.072 176.094 0.128 0.000 1.040 97 V CA 0.137 62.554 62.300 0.195 0.000 1.097 97 V CB -1.062 30.993 31.823 0.387 0.000 1.101 97 V HN 0.269 nan 8.190 nan 0.000 0.479 98 L N 5.181 126.442 121.223 0.063 0.000 2.307 98 L HA 0.468 4.812 4.340 0.008 0.000 0.282 98 L C 0.135 177.026 176.870 0.036 0.000 1.051 98 L CA -0.946 53.920 54.840 0.044 0.000 0.804 98 L CB 1.685 43.755 42.059 0.017 0.000 1.197 98 L HN 0.549 nan 8.230 nan 0.000 0.431 99 L N 3.384 124.636 121.223 0.049 0.000 2.513 99 L HA 0.221 4.566 4.340 0.008 0.000 0.272 99 L C 1.143 178.025 176.870 0.021 0.000 1.187 99 L CA 1.672 56.542 54.840 0.051 0.000 0.895 99 L CB 0.512 42.603 42.059 0.054 0.000 1.147 99 L HN 0.863 nan 8.230 nan 0.000 0.483 100 G N 2.712 111.520 108.800 0.013 0.000 2.347 100 G HA2 -0.387 3.578 3.960 0.008 0.000 0.247 100 G HA3 -0.387 3.578 3.960 0.008 0.000 0.247 100 G C 0.437 175.306 174.900 -0.050 0.000 1.037 100 G CA 0.416 45.510 45.100 -0.010 0.000 0.622 100 G HN 0.739 nan 8.290 nan 0.000 0.521 101 Q N 2.787 122.554 119.800 -0.057 0.000 2.286 101 Q HA 0.507 4.852 4.340 0.008 0.000 0.265 101 Q C -2.006 173.896 176.000 -0.163 0.000 1.080 101 Q CA -1.570 54.184 55.803 -0.080 0.000 0.906 101 Q CB 0.546 29.255 28.738 -0.049 0.000 1.227 101 Q HN 0.352 nan 8.270 nan 0.000 0.409 102 P HA -0.103 nan 4.420 nan 0.000 0.269 102 P C -0.822 176.291 177.300 -0.313 0.000 1.185 102 P CA 0.412 63.362 63.100 -0.249 0.000 0.769 102 P CB 0.516 32.126 31.700 -0.151 0.000 0.809 103 N N -0.324 118.103 118.700 -0.456 0.000 3.356 103 N HA 0.295 5.040 4.740 0.008 0.000 0.246 103 N C -1.775 173.568 175.510 -0.279 0.000 1.480 103 N CA -0.339 52.483 53.050 -0.380 0.000 0.877 103 N CB 1.382 39.582 38.487 -0.478 0.000 1.431 103 N HN 0.159 nan 8.380 nan 0.000 0.500 104 T N 1.309 115.821 114.554 -0.069 0.000 2.886 104 T HA 0.442 4.797 4.350 0.008 0.000 0.292 104 T C -0.801 173.853 174.700 -0.078 0.000 1.012 104 T CA -0.540 61.559 62.100 -0.002 0.000 0.982 104 T CB 1.243 70.119 68.868 0.013 0.000 1.018 104 T HN 0.263 nan 8.240 nan 0.000 0.451 105 L N 3.838 124.863 121.223 -0.330 0.000 2.289 105 L HA 0.582 4.926 4.340 0.008 0.000 0.285 105 L C -0.550 175.963 176.870 -0.594 0.000 1.049 105 L CA -0.479 53.925 54.840 -0.727 0.000 0.804 105 L CB 0.880 42.147 42.059 -1.320 0.000 1.195 105 L HN 0.676 nan 8.230 nan 0.000 0.428 106 I N 3.769 123.973 120.570 -0.609 0.000 2.378 106 I HA 0.241 4.416 4.170 0.008 0.000 0.291 106 I C -0.278 175.582 176.117 -0.428 0.000 0.992 106 I CA -0.395 60.495 61.300 -0.683 0.000 1.154 106 I CB 2.067 39.371 38.000 -1.160 0.000 1.315 106 I HN 0.502 nan 8.210 nan 0.000 0.448 107 c N 7.642 126.179 118.600 -0.105 0.000 2.281 107 c HA 0.514 5.088 4.570 0.008 0.000 0.323 107 c C -0.357 173.749 174.090 0.026 0.000 1.270 107 c CA -0.599 55.688 56.329 -0.069 0.000 1.559 107 c CB -0.153 42.157 42.510 -0.334 0.000 2.239 107 c HN 0.639 nan 8.230 nan 0.000 0.488 108 F N 6.302 126.276 119.950 0.039 0.000 2.408 108 F HA 0.711 5.242 4.527 0.007 0.000 0.344 108 F C -0.538 175.321 175.800 0.097 0.000 1.112 108 F CA -0.510 57.572 58.000 0.138 0.000 1.096 108 F CB 1.348 40.517 39.000 0.281 0.000 1.129 108 F HN 0.376 nan 8.300 nan 0.000 0.486 109 V N 6.188 125.778 119.914 -0.541 0.000 2.447 109 V HA 0.297 4.421 4.120 0.008 0.000 0.292 109 V C -0.721 175.049 176.094 -0.539 0.000 1.021 109 V CA -0.805 61.258 62.300 -0.394 0.000 0.850 109 V CB 1.199 32.937 31.823 -0.143 0.000 1.005 109 V HN 0.718 nan 8.190 nan 0.000 0.426 110 D N 3.177 123.279 120.400 -0.497 0.000 2.384 110 D HA 0.358 5.002 4.640 0.008 0.000 0.250 110 D C 0.167 176.430 176.300 -0.061 0.000 1.029 110 D CA -0.475 53.354 54.000 -0.285 0.000 0.990 110 D CB 1.584 42.254 40.800 -0.217 0.000 1.175 110 D HN 0.613 nan 8.370 nan 0.000 0.532 111 N N 0.706 119.418 118.700 0.020 0.000 2.621 111 N HA -0.173 4.571 4.740 0.008 0.000 0.269 111 N C -1.418 174.147 175.510 0.092 0.000 1.154 111 N CA 0.424 53.500 53.050 0.044 0.000 0.696 111 N CB -1.218 37.271 38.487 0.004 0.000 0.878 111 N HN 0.336 nan 8.380 nan 0.000 0.550 112 I N 1.623 122.299 120.570 0.176 0.000 2.441 112 I HA 0.667 4.841 4.170 0.008 0.000 0.295 112 I C -0.452 175.884 176.117 0.364 0.000 0.994 112 I CA -0.871 60.563 61.300 0.223 0.000 1.144 112 I CB 1.299 39.370 38.000 0.119 0.000 1.314 112 I HN 0.263 nan 8.210 nan 0.000 0.445 113 F N 8.663 128.723 119.950 0.182 0.000 2.684 113 F HA 0.338 4.870 4.527 0.007 0.000 0.329 113 F C -2.803 173.058 175.800 0.102 0.000 1.094 113 F CA -1.154 56.899 58.000 0.088 0.000 1.116 113 F CB 1.604 40.668 39.000 0.107 0.000 1.366 113 F HN 0.169 nan 8.300 nan 0.000 0.567 114 P HA 0.275 nan 4.420 nan 0.000 0.274 114 P C -2.753 174.090 177.300 -0.762 0.000 1.256 114 P CA -1.529 61.018 63.100 -0.923 0.000 0.795 114 P CB 0.390 31.571 31.700 -0.865 0.000 1.038 115 P HA 0.072 nan 4.420 nan 0.000 0.252 115 P C -0.806 175.852 177.300 -1.071 0.000 1.694 115 P CA 0.395 62.546 63.100 -1.583 0.000 1.163 115 P CB -0.327 29.997 31.700 -2.293 0.000 1.934 116 V N 5.206 124.622 119.914 -0.830 0.000 2.752 116 V HA 0.549 4.674 4.120 0.008 0.000 0.302 116 V C -0.162 175.570 176.094 -0.603 0.000 1.133 116 V CA -0.667 61.283 62.300 -0.583 0.000 0.919 116 V CB 2.562 33.821 31.823 -0.940 0.000 1.026 116 V HN 0.402 nan 8.190 nan 0.000 0.429 117 I N 3.319 123.749 120.570 -0.234 0.000 2.763 117 I HA 0.482 4.656 4.170 0.008 0.000 0.292 117 I C -1.984 174.081 176.117 -0.086 0.000 1.610 117 I CA -0.341 60.846 61.300 -0.188 0.000 1.002 117 I CB 2.607 40.557 38.000 -0.084 0.000 1.416 117 I HN 0.629 nan 8.210 nan 0.000 0.479 118 N N 7.599 126.259 118.700 -0.066 0.000 2.446 118 N HA 0.601 5.346 4.740 0.008 0.000 0.265 118 N C -1.194 174.273 175.510 -0.072 0.000 0.975 118 N CA -0.186 52.831 53.050 -0.055 0.000 0.928 118 N CB 1.994 40.465 38.487 -0.027 0.000 1.160 118 N HN 0.437 nan 8.380 nan 0.000 0.495 119 I N 0.693 121.204 120.570 -0.099 0.000 2.474 119 I HA 0.433 4.608 4.170 0.008 0.000 0.294 119 I C 0.404 176.413 176.117 -0.181 0.000 1.005 119 I CA -0.487 60.714 61.300 -0.164 0.000 1.113 119 I CB 2.175 40.066 38.000 -0.182 0.000 1.289 119 I HN 0.367 nan 8.210 nan 0.000 0.436 120 T N 3.363 117.758 114.554 -0.265 0.000 2.816 120 T HA 0.546 4.900 4.350 0.008 0.000 0.299 120 T C -1.904 172.581 174.700 -0.358 0.000 1.230 120 T CA -0.468 61.516 62.100 -0.193 0.000 1.007 120 T CB 1.137 69.965 68.868 -0.066 0.000 1.289 120 T HN 0.432 nan 8.240 nan 0.000 0.508 121 W N 0.783 122.069 121.300 -0.024 0.000 2.655 121 W HA 0.814 5.479 4.660 0.008 0.000 0.358 121 W C -0.761 175.770 176.519 0.020 0.000 1.100 121 W CA -0.883 56.459 57.345 -0.005 0.000 1.195 121 W CB 1.416 30.871 29.460 -0.009 0.000 1.403 121 W HN 0.520 nan 8.180 nan 0.000 0.589 122 L N 2.360 123.777 121.223 0.325 0.000 2.528 122 L HA 0.431 4.775 4.340 0.008 0.000 0.267 122 L C -0.396 176.554 176.870 0.134 0.000 0.961 122 L CA -0.913 54.032 54.840 0.175 0.000 0.866 122 L CB 1.847 43.961 42.059 0.091 0.000 1.248 122 L HN 0.368 nan 8.230 nan 0.000 0.404 123 R N 4.433 124.958 120.500 0.041 0.000 2.229 123 R HA 0.316 4.661 4.340 0.008 0.000 0.332 123 R C -0.386 175.821 176.300 -0.156 0.000 0.989 123 R CA -0.309 55.669 56.100 -0.205 0.000 0.842 123 R CB 0.545 30.782 30.300 -0.105 0.000 1.119 123 R HN 0.736 nan 8.270 nan 0.000 0.456 124 N N 3.067 121.646 118.700 -0.202 0.000 2.708 124 N HA -0.197 4.548 4.740 0.008 0.000 0.255 124 N C -0.342 175.154 175.510 -0.022 0.000 1.046 124 N CA 1.238 54.235 53.050 -0.087 0.000 0.715 124 N CB -1.096 37.346 38.487 -0.075 0.000 0.895 124 N HN 0.836 nan 8.380 nan 0.000 0.545 125 S N -2.304 113.399 115.700 0.005 0.000 2.749 125 S HA -0.276 4.198 4.470 0.008 0.000 0.265 125 S C 0.496 175.111 174.600 0.024 0.000 1.307 125 S CA 1.860 60.079 58.200 0.031 0.000 1.452 125 S CB -0.381 62.839 63.200 0.034 0.000 1.834 125 S HN 0.621 nan 8.310 nan 0.000 0.691 126 K N 1.878 122.286 120.400 0.014 0.000 2.144 126 K HA 0.450 4.774 4.320 0.008 0.000 0.270 126 K C 0.532 177.155 176.600 0.039 0.000 1.005 126 K CA 0.098 56.398 56.287 0.022 0.000 0.932 126 K CB 1.077 33.586 32.500 0.014 0.000 1.021 126 K HN 0.400 nan 8.250 nan 0.000 0.462 127 S N 0.284 116.012 115.700 0.046 0.000 2.652 127 S HA 0.529 5.004 4.470 0.008 0.000 0.270 127 S C 0.033 174.681 174.600 0.080 0.000 1.243 127 S CA -0.839 57.402 58.200 0.069 0.000 0.999 127 S CB 1.154 64.386 63.200 0.053 0.000 0.973 127 S HN 0.257 nan 8.310 nan 0.000 0.544 128 V N -0.256 119.726 119.914 0.114 0.000 3.102 128 V HA 0.859 4.983 4.120 0.008 0.000 0.312 128 V C 0.506 176.656 176.094 0.093 0.000 1.135 128 V CA -0.343 62.020 62.300 0.105 0.000 1.022 128 V CB 1.681 33.587 31.823 0.137 0.000 1.056 128 V HN 1.220 nan 8.190 nan 0.000 0.436 129 A N 0.262 123.114 122.820 0.053 0.000 2.733 129 A HA 0.344 4.668 4.320 0.008 0.000 0.232 129 A C 0.087 177.654 177.584 -0.029 0.000 1.251 129 A CA -0.011 52.040 52.037 0.022 0.000 1.015 129 A CB 0.184 19.194 19.000 0.016 0.000 1.291 129 A HN 0.716 nan 8.150 nan 0.000 0.595 130 D N -0.618 119.772 120.400 -0.017 0.000 2.228 130 D HA 0.465 5.110 4.640 0.008 0.000 0.247 130 D C 1.060 177.325 176.300 -0.057 0.000 0.995 130 D CA 0.921 54.899 54.000 -0.036 0.000 0.903 130 D CB 1.700 42.508 40.800 0.014 0.000 1.205 130 D HN 0.629 nan 8.370 nan 0.000 0.459 131 G N 1.184 109.964 108.800 -0.033 0.000 2.168 131 G HA2 -0.228 3.736 3.960 0.008 0.000 0.257 131 G HA3 -0.228 3.736 3.960 0.008 0.000 0.257 131 G C 0.136 174.985 174.900 -0.085 0.000 0.997 131 G CA 0.344 45.491 45.100 0.078 0.000 0.708 131 G HN 0.403 nan 8.290 nan 0.000 0.520 132 V N 0.332 119.976 119.914 -0.449 0.000 2.398 132 V HA 0.739 4.864 4.120 0.008 0.000 0.286 132 V C -0.308 175.242 176.094 -0.906 0.000 1.026 132 V CA -0.726 61.332 62.300 -0.404 0.000 0.868 132 V CB 1.129 32.884 31.823 -0.113 0.000 0.982 132 V HN 0.254 nan 8.190 nan 0.000 0.443 133 Y N 2.496 122.894 120.300 0.163 0.000 2.534 133 Y HA 0.597 5.151 4.550 0.008 0.000 0.345 133 Y C 0.081 176.131 175.900 0.250 0.000 1.031 133 Y CA -0.998 57.184 58.100 0.138 0.000 1.022 133 Y CB 2.014 40.499 38.460 0.042 0.000 1.292 133 Y HN 0.745 nan 8.280 nan 0.000 0.459 134 E N 0.088 120.452 120.200 0.272 0.000 2.336 134 E HA 0.653 5.008 4.350 0.008 0.000 0.267 134 E C -0.986 175.682 176.600 0.114 0.000 0.906 134 E CA -1.044 55.496 56.400 0.233 0.000 0.781 134 E CB 2.212 31.960 29.700 0.079 0.000 1.261 134 E HN 0.582 nan 8.360 nan 0.000 0.436 135 T N -0.063 114.570 114.554 0.130 0.000 2.788 135 T HA 0.394 4.748 4.350 0.008 0.000 0.280 135 T C 0.519 175.039 174.700 -0.300 0.000 0.984 135 T CA -0.619 61.474 62.100 -0.012 0.000 0.972 135 T CB 1.126 70.107 68.868 0.189 0.000 1.039 135 T HN 0.445 nan 8.240 nan 0.000 0.530 136 S N -0.349 115.056 115.700 -0.492 0.000 2.632 136 S HA 0.482 4.957 4.470 0.008 0.000 0.267 136 S C -0.437 173.800 174.600 -0.604 0.000 1.193 136 S CA -0.658 57.163 58.200 -0.633 0.000 1.003 136 S CB -0.187 62.680 63.200 -0.554 0.000 1.073 136 S HN 0.547 nan 8.310 nan 0.000 0.553 137 F N 1.396 121.145 119.950 -0.336 0.000 2.421 137 F HA 0.411 4.943 4.527 0.008 0.000 0.358 137 F C -0.167 175.575 175.800 -0.096 0.000 1.115 137 F CA -0.993 56.896 58.000 -0.186 0.000 1.160 137 F CB -0.413 38.435 39.000 -0.252 0.000 1.123 137 F HN 0.242 nan 8.300 nan 0.000 0.508 138 F N 2.769 122.766 119.950 0.077 0.000 2.384 138 F HA 0.439 4.970 4.527 0.007 0.000 0.338 138 F C 0.422 176.251 175.800 0.049 0.000 1.103 138 F CA -0.914 57.030 58.000 -0.092 0.000 1.157 138 F CB 0.854 39.496 39.000 -0.597 0.000 1.167 138 F HN 0.247 nan 8.300 nan 0.000 0.529 139 V N 0.958 121.036 119.914 0.274 0.000 2.953 139 V HA 0.503 4.628 4.120 0.008 0.000 0.304 139 V C -0.297 175.856 176.094 0.100 0.000 1.073 139 V CA -0.842 61.463 62.300 0.008 0.000 1.064 139 V CB 1.085 32.883 31.823 -0.041 0.000 1.047 139 V HN 0.695 nan 8.190 nan 0.000 0.478 140 N N 1.739 120.421 118.700 -0.031 0.000 2.402 140 N HA 0.496 5.241 4.740 0.008 0.000 0.294 140 N C 0.772 176.258 175.510 -0.040 0.000 1.203 140 N CA -0.882 52.182 53.050 0.023 0.000 0.838 140 N CB 1.710 40.200 38.487 0.005 0.000 1.306 140 N HN 0.543 nan 8.380 nan 0.000 0.510 141 R N 0.459 120.910 120.500 -0.082 0.000 2.148 141 R HA -0.077 4.268 4.340 0.008 0.000 0.227 141 R C 0.294 176.331 176.300 -0.438 0.000 1.103 141 R CA 0.992 56.993 56.100 -0.164 0.000 0.983 141 R CB -0.448 29.769 30.300 -0.138 0.000 0.874 141 R HN 0.650 nan 8.270 nan 0.000 0.451 142 D N -1.091 119.080 120.400 -0.382 0.000 2.395 142 D HA -0.100 4.545 4.640 0.008 0.000 0.226 142 D C -0.445 175.577 176.300 -0.463 0.000 1.146 142 D CA -0.607 53.092 54.000 -0.502 0.000 0.830 142 D CB -0.251 40.375 40.800 -0.290 0.000 0.958 142 D HN 0.045 nan 8.370 nan 0.000 0.501 143 Y N -0.245 119.910 120.300 -0.242 0.000 3.825 143 Y HA -0.262 4.292 4.550 0.007 0.000 0.221 143 Y C 0.626 176.255 175.900 -0.451 0.000 1.195 143 Y CA 0.097 57.996 58.100 -0.333 0.000 1.699 143 Y CB -2.817 35.503 38.460 -0.234 0.000 1.531 143 Y HN 0.355 nan 8.280 nan 0.000 0.640 144 S N -1.655 113.870 115.700 -0.292 0.000 2.798 144 S HA 0.970 5.444 4.470 0.008 0.000 0.312 144 S C -0.495 173.906 174.600 -0.332 0.000 1.122 144 S CA -0.683 57.418 58.200 -0.164 0.000 0.949 144 S CB 2.648 65.810 63.200 -0.064 0.000 1.235 144 S HN 0.038 nan 8.310 nan 0.000 0.552 145 F N -0.055 119.952 119.950 0.095 0.000 2.679 145 F HA 0.679 5.210 4.527 0.007 0.000 0.341 145 F C 0.423 176.345 175.800 0.203 0.000 1.095 145 F CA -0.604 57.469 58.000 0.122 0.000 1.004 145 F CB 1.445 40.425 39.000 -0.033 0.000 1.388 145 F HN 0.922 nan 8.300 nan 0.000 0.505 146 H N -0.136 119.172 119.070 0.398 0.000 3.037 146 H HA 0.623 5.183 4.556 0.007 0.000 0.355 146 H C -1.951 173.614 175.328 0.394 0.000 1.263 146 H CA -1.056 55.124 56.048 0.221 0.000 1.129 146 H CB 2.564 32.346 29.762 0.033 0.000 1.861 146 H HN 0.679 nan 8.280 nan 0.000 0.546 147 K N 1.770 122.339 120.400 0.281 0.000 2.556 147 K HA 0.462 4.787 4.320 0.008 0.000 0.274 147 K C -2.025 174.706 176.600 0.219 0.000 0.966 147 K CA -0.709 55.727 56.287 0.248 0.000 0.865 147 K CB 2.515 35.068 32.500 0.089 0.000 1.444 147 K HN 0.392 nan 8.250 nan 0.000 0.433 148 L N 0.904 122.294 121.223 0.278 0.000 2.354 148 L HA 0.552 4.896 4.340 0.008 0.000 0.269 148 L C -0.276 176.664 176.870 0.117 0.000 1.005 148 L CA -0.550 54.401 54.840 0.185 0.000 0.819 148 L CB 1.872 44.080 42.059 0.248 0.000 1.311 148 L HN 0.616 nan 8.230 nan 0.000 0.423 149 S N 0.214 115.898 115.700 -0.027 0.000 2.542 149 S HA 0.807 5.282 4.470 0.008 0.000 0.293 149 S C -1.597 173.082 174.600 0.132 0.000 1.089 149 S CA -0.360 57.944 58.200 0.173 0.000 0.961 149 S CB 0.709 63.981 63.200 0.119 0.000 1.062 149 S HN 0.328 nan 8.310 nan 0.000 0.483 150 Y N 2.129 122.614 120.300 0.309 0.000 2.462 150 Y HA 0.701 5.256 4.550 0.007 0.000 0.346 150 Y C -0.556 175.203 175.900 -0.235 0.000 0.976 150 Y CA -1.039 57.109 58.100 0.080 0.000 1.044 150 Y CB 1.672 40.165 38.460 0.055 0.000 1.230 150 Y HN 0.473 nan 8.280 nan 0.000 0.455 151 L N 3.815 124.659 121.223 -0.631 0.000 2.427 151 L HA 0.490 4.835 4.340 0.008 0.000 0.264 151 L C 0.077 176.670 176.870 -0.462 0.000 0.989 151 L CA -0.490 53.798 54.840 -0.921 0.000 0.865 151 L CB 0.910 41.655 42.059 -2.190 0.000 1.209 151 L HN 0.761 nan 8.230 nan 0.000 0.430 152 T N 1.616 116.073 114.554 -0.162 0.000 2.802 152 T HA 0.632 4.987 4.350 0.008 0.000 0.305 152 T C -0.124 174.620 174.700 0.073 0.000 1.053 152 T CA 0.404 62.487 62.100 -0.029 0.000 1.058 152 T CB 0.708 69.571 68.868 -0.007 0.000 0.988 152 T HN 0.862 nan 8.240 nan 0.000 0.539 153 F N -0.760 119.077 119.950 -0.188 0.000 3.132 153 F HA 0.593 5.125 4.527 0.008 0.000 0.331 153 F C -2.536 173.222 175.800 -0.070 0.000 1.108 153 F CA -1.845 56.076 58.000 -0.131 0.000 0.858 153 F CB 0.514 39.373 39.000 -0.235 0.000 1.420 153 F HN 0.512 nan 8.300 nan 0.000 0.454 154 I N 1.487 121.917 120.570 -0.234 0.000 2.418 154 I HA 0.406 4.581 4.170 0.008 0.000 0.287 154 I C -2.705 173.384 176.117 -0.046 0.000 1.008 154 I CA -2.481 58.631 61.300 -0.314 0.000 1.104 154 I CB 1.054 39.014 38.000 -0.066 0.000 1.264 154 I HN 0.334 nan 8.210 nan 0.000 0.438 155 P HA 0.013 nan 4.420 nan 0.000 0.258 155 P C -0.211 177.245 177.300 0.261 0.000 1.187 155 P CA 0.628 63.903 63.100 0.292 0.000 0.767 155 P CB 0.484 32.267 31.700 0.137 0.000 0.770 156 S N 2.201 118.113 115.700 0.353 0.000 2.521 156 S HA 0.271 4.746 4.470 0.008 0.000 0.295 156 S C 0.471 175.178 174.600 0.177 0.000 1.098 156 S CA -0.723 57.611 58.200 0.222 0.000 0.999 156 S CB 0.645 63.972 63.200 0.211 0.000 1.034 156 S HN 0.401 nan 8.310 nan 0.000 0.483 157 D N 1.909 122.377 120.400 0.113 0.000 2.358 157 D HA 0.006 4.651 4.640 0.008 0.000 0.241 157 D C 0.256 176.591 176.300 0.059 0.000 1.094 157 D CA 0.304 54.350 54.000 0.076 0.000 0.907 157 D CB -0.083 40.750 40.800 0.055 0.000 0.893 157 D HN 0.582 nan 8.370 nan 0.000 0.528 158 D N -0.701 119.740 120.400 0.068 0.000 3.216 158 D HA 0.093 4.738 4.640 0.008 0.000 0.348 158 D C -0.998 175.318 176.300 0.028 0.000 1.407 158 D CA -0.454 53.570 54.000 0.041 0.000 0.744 158 D CB -0.171 40.648 40.800 0.032 0.000 1.264 158 D HN 0.026 nan 8.370 nan 0.000 0.543 159 D N 1.042 121.464 120.400 0.037 0.000 2.863 159 D HA 0.286 4.931 4.640 0.008 0.000 0.245 159 D C -0.335 175.878 176.300 -0.146 0.000 1.211 159 D CA -0.453 53.506 54.000 -0.069 0.000 0.888 159 D CB 2.518 43.323 40.800 0.009 0.000 1.483 159 D HN 0.050 nan 8.370 nan 0.000 0.533 160 I N 2.365 122.760 120.570 -0.292 0.000 2.488 160 I HA 0.392 4.566 4.170 0.008 0.000 0.299 160 I C -0.403 175.371 176.117 -0.572 0.000 0.984 160 I CA -0.337 60.829 61.300 -0.223 0.000 1.250 160 I CB 0.740 38.729 38.000 -0.019 0.000 1.389 160 I HN 0.350 nan 8.210 nan 0.000 0.488 161 Y N 2.236 122.441 120.300 -0.158 0.000 2.534 161 Y HA 0.444 4.998 4.550 0.008 0.000 0.345 161 Y C -0.871 174.943 175.900 -0.143 0.000 1.031 161 Y CA -0.858 57.208 58.100 -0.056 0.000 1.022 161 Y CB 2.247 40.736 38.460 0.049 0.000 1.292 161 Y HN 0.523 nan 8.280 nan 0.000 0.459 162 D N 0.094 120.613 120.400 0.198 0.000 2.661 162 D HA 0.391 5.036 4.640 0.008 0.000 0.228 162 D C -1.732 174.524 176.300 -0.073 0.000 1.210 162 D CA -0.474 53.561 54.000 0.059 0.000 0.826 162 D CB 2.030 42.858 40.800 0.047 0.000 1.542 162 D HN 0.528 nan 8.370 nan 0.000 0.447 163 c N 2.408 120.862 118.600 -0.243 0.000 2.317 163 c HA 0.403 4.978 4.570 0.008 0.000 0.306 163 c C -0.112 173.785 174.090 -0.321 0.000 1.087 163 c CA -0.771 55.217 56.329 -0.569 0.000 1.529 163 c CB -1.265 40.864 42.510 -0.636 0.000 1.880 163 c HN 0.487 nan 8.230 nan 0.000 0.417 164 K N 4.112 124.350 120.400 -0.269 0.000 2.379 164 K HA 0.426 4.751 4.320 0.008 0.000 0.284 164 K C -0.806 175.700 176.600 -0.157 0.000 1.044 164 K CA 0.082 56.280 56.287 -0.149 0.000 0.974 164 K CB 0.589 33.032 32.500 -0.094 0.000 0.962 164 K HN 0.599 nan 8.250 nan 0.000 0.474 165 V N 5.005 124.861 119.914 -0.097 0.000 2.380 165 V HA 0.186 4.311 4.120 0.008 0.000 0.286 165 V C -0.546 175.541 176.094 -0.013 0.000 1.015 165 V CA -0.751 61.508 62.300 -0.069 0.000 0.834 165 V CB 1.203 32.986 31.823 -0.066 0.000 1.009 165 V HN 0.811 nan 8.190 nan 0.000 0.428 166 E N 4.020 124.222 120.200 0.003 0.000 2.175 166 E HA 0.629 4.984 4.350 0.008 0.000 0.278 166 E C -1.016 175.643 176.600 0.098 0.000 0.969 166 E CA -0.512 55.918 56.400 0.050 0.000 0.796 166 E CB 1.283 31.007 29.700 0.040 0.000 1.104 166 E HN 0.874 nan 8.360 nan 0.000 0.395 167 H N 3.280 122.347 119.070 -0.005 0.000 3.112 167 H HA 0.066 4.627 4.556 0.007 0.000 0.347 167 H C -0.084 175.291 175.328 0.079 0.000 1.188 167 H CA -0.970 55.034 56.048 -0.072 0.000 1.240 167 H CB 0.442 30.131 29.762 -0.122 0.000 1.920 167 H HN 0.593 nan 8.280 nan 0.000 0.535 168 W N 2.664 124.202 121.300 0.396 0.000 2.290 168 W HA -0.126 4.538 4.660 0.007 0.000 0.318 168 W C 2.046 178.640 176.519 0.124 0.000 1.248 168 W CA 1.604 59.075 57.345 0.210 0.000 1.263 168 W CB -1.319 28.218 29.460 0.128 0.000 1.147 168 W HN 0.750 nan 8.180 nan 0.000 0.494 169 G N 0.129 109.071 108.800 0.238 0.000 3.186 169 G HA2 0.246 4.211 3.960 0.008 0.000 0.214 169 G HA3 0.246 4.211 3.960 0.008 0.000 0.214 169 G C 0.017 174.861 174.900 -0.094 0.000 1.222 169 G CA -0.207 44.866 45.100 -0.045 0.000 0.921 169 G HN 0.070 nan 8.290 nan 0.000 0.504 170 L N -0.070 121.154 121.223 0.002 0.000 2.446 170 L HA 0.279 4.624 4.340 0.008 0.000 0.268 170 L C 0.931 177.829 176.870 0.046 0.000 0.975 170 L CA -0.736 54.104 54.840 0.001 0.000 0.848 170 L CB 2.221 44.276 42.059 -0.007 0.000 1.225 170 L HN 0.078 nan 8.230 nan 0.000 0.410 171 E N 2.270 122.487 120.200 0.029 0.000 2.038 171 E HA -0.159 4.196 4.350 0.008 0.000 0.195 171 E C 0.085 176.704 176.600 0.032 0.000 1.000 171 E CA 1.567 57.986 56.400 0.031 0.000 0.803 171 E CB 0.316 30.027 29.700 0.018 0.000 0.750 171 E HN 0.521 nan 8.360 nan 0.000 0.448 172 E N -0.781 119.433 120.200 0.023 0.000 2.212 172 E HA 0.358 4.713 4.350 0.008 0.000 0.268 172 E C -2.592 174.021 176.600 0.021 0.000 0.902 172 E CA -2.855 53.557 56.400 0.022 0.000 0.779 172 E CB 1.686 31.394 29.700 0.014 0.000 1.172 172 E HN -0.128 nan 8.360 nan 0.000 0.409 173 P HA -0.008 nan 4.420 nan 0.000 0.260 173 P C -0.949 176.354 177.300 0.005 0.000 1.207 173 P CA 0.055 63.164 63.100 0.016 0.000 0.780 173 P CB 0.370 32.078 31.700 0.014 0.000 0.789 174 V N 5.760 125.673 119.914 -0.002 0.000 2.637 174 V HA 0.082 4.207 4.120 0.008 0.000 0.296 174 V C 0.698 176.784 176.094 -0.014 0.000 1.046 174 V CA 0.214 62.511 62.300 -0.005 0.000 1.066 174 V CB 0.293 32.109 31.823 -0.011 0.000 0.968 174 V HN 0.358 nan 8.190 nan 0.000 0.483 175 L N 4.148 125.373 121.223 0.004 0.000 2.342 175 L HA 0.666 5.010 4.340 0.008 0.000 0.271 175 L C -0.374 176.518 176.870 0.036 0.000 1.008 175 L CA -0.988 53.858 54.840 0.010 0.000 0.818 175 L CB 1.985 44.069 42.059 0.042 0.000 1.296 175 L HN 0.478 nan 8.230 nan 0.000 0.427 176 K N 1.238 121.658 120.400 0.034 0.000 2.621 176 K HA 0.318 4.642 4.320 0.008 0.000 0.233 176 K C -0.645 176.042 176.600 0.145 0.000 0.972 176 K CA -0.451 55.885 56.287 0.081 0.000 0.988 176 K CB 0.436 32.960 32.500 0.040 0.000 1.187 176 K HN 0.398 nan 8.250 nan 0.000 0.471 177 H N 1.285 120.425 119.070 0.116 0.000 2.822 177 H HA 0.400 4.961 4.556 0.008 0.000 0.373 177 H C -1.182 174.319 175.328 0.288 0.000 1.223 177 H CA 1.318 57.467 56.048 0.167 0.000 1.436 177 H CB 0.525 30.346 29.762 0.098 0.000 1.439 177 H HN 0.644 nan 8.280 nan 0.000 0.618 178 W N 1.679 122.886 121.300 -0.155 0.000 3.818 178 W HA 0.313 4.978 4.660 0.008 0.000 0.283 178 W C -1.841 174.703 176.519 0.041 0.000 1.265 178 W CA -0.383 56.978 57.345 0.027 0.000 1.226 178 W CB 1.195 30.671 29.460 0.027 0.000 1.281 178 W HN 0.612 nan 8.180 nan 0.000 0.539 179 E N 5.114 124.837 120.200 -0.796 0.000 2.383 179 E HA 0.438 4.793 4.350 0.008 0.000 0.275 179 E C -2.290 173.615 176.600 -1.159 0.000 0.918 179 E CA -1.768 54.254 56.400 -0.630 0.000 0.764 179 E CB 3.117 32.705 29.700 -0.187 0.000 1.252 179 E HN 0.158 nan 8.360 nan 0.000 0.449 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 62.920 63.100 -0.300 0.000 0.800 180 P CB 0.000 31.765 31.700 0.108 0.000 0.726