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 3p8w_1_A DATA FIRST_RESID 6 DATA SEQUENCE PQVELFVKAG SDGAKIGNCP FSQMLFMVLW LKGVTFNVTT VDTKRRTETV DATA SEQUENCE QKLCPGGQLP FLLYGTEVHT DTNKIMEFLE AVLCPPRYPK LAALNPESNT DATA SEQUENCE AGLDIFAKFS AYIKNSNPAL NDNLEKGLLK ALKVLDNYLT SPLPEEVDET DATA SEQUENCE SAEDEGVSQR KFLDGNELTL ADCNLLPKLH IVQVVCKKYR GFTIPEAFRG DATA SEQUENCE VHRYLSNAYA REEFASTCPD DEEIELAYEQ VAKALK 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.175 177.300 -0.208 0.000 1.155 6 P CA 0.000 63.026 63.100 -0.124 0.000 0.800 6 P CB 0.000 31.613 31.700 -0.144 0.000 0.726 7 Q N 0.533 120.230 119.800 -0.171 0.000 2.327 7 Q HA 0.622 4.942 4.340 -0.034 0.000 0.254 7 Q C -0.184 175.704 176.000 -0.187 0.000 0.952 7 Q CA -0.319 55.408 55.803 -0.126 0.000 0.884 7 Q CB 1.503 30.212 28.738 -0.048 0.000 1.224 7 Q HN 0.293 nan 8.270 nan 0.000 0.422 8 V N 1.771 121.628 119.914 -0.094 0.000 2.524 8 V HA 0.416 4.515 4.120 -0.034 0.000 0.297 8 V C -0.764 175.359 176.094 0.048 0.000 1.035 8 V CA -0.712 61.570 62.300 -0.030 0.000 0.867 8 V CB 1.667 33.483 31.823 -0.011 0.000 1.004 8 V HN 0.758 nan 8.190 nan 0.000 0.426 9 E N 3.791 124.028 120.200 0.061 0.000 2.260 9 E HA 0.526 4.856 4.350 -0.034 0.000 0.266 9 E C -1.823 174.742 176.600 -0.059 0.000 0.887 9 E CA -0.834 55.538 56.400 -0.047 0.000 0.777 9 E CB 2.308 31.949 29.700 -0.099 0.000 1.205 9 E HN 0.586 nan 8.360 nan 0.000 0.414 10 L N 5.272 126.403 121.223 -0.154 0.000 2.289 10 L HA 0.494 4.814 4.340 -0.034 0.000 0.285 10 L C -1.588 175.036 176.870 -0.410 0.000 1.049 10 L CA 0.024 54.775 54.840 -0.148 0.000 0.804 10 L CB 0.452 42.459 42.059 -0.087 0.000 1.195 10 L HN 0.440 nan 8.230 nan 0.000 0.428 11 F N 5.314 125.001 119.950 -0.438 0.000 2.427 11 F HA 0.625 5.131 4.527 -0.035 0.000 0.346 11 F C 0.167 175.779 175.800 -0.313 0.000 1.120 11 F CA -0.593 57.087 58.000 -0.534 0.000 1.033 11 F CB 1.762 40.036 39.000 -1.211 0.000 1.126 11 F HN 0.414 nan 8.300 nan 0.000 0.462 12 V N 0.268 120.164 119.914 -0.031 0.000 3.001 12 V HA 0.650 4.750 4.120 -0.034 0.000 0.314 12 V C -0.718 175.419 176.094 0.072 0.000 1.099 12 V CA -1.446 60.872 62.300 0.030 0.000 0.989 12 V CB 1.823 33.656 31.823 0.016 0.000 1.040 12 V HN 0.595 nan 8.190 nan 0.000 0.434 13 K N 2.775 123.235 120.400 0.100 0.000 2.383 13 K HA 0.653 4.952 4.320 -0.034 0.000 0.286 13 K C 0.148 176.801 176.600 0.087 0.000 1.051 13 K CA 0.832 57.181 56.287 0.105 0.000 0.974 13 K CB 0.426 32.998 32.500 0.120 0.000 0.968 13 K HN 1.338 nan 8.250 nan 0.000 0.475 14 A N 3.618 126.485 122.820 0.078 0.000 2.366 14 A HA 0.534 4.833 4.320 -0.034 0.000 0.249 14 A C 0.677 178.303 177.584 0.070 0.000 1.084 14 A CA 0.060 52.137 52.037 0.067 0.000 0.794 14 A CB 0.203 19.238 19.000 0.058 0.000 1.034 14 A HN 0.893 nan 8.150 nan 0.000 0.491 15 G N -0.730 108.110 108.800 0.066 0.000 2.531 15 G HA2 0.367 4.307 3.960 -0.034 0.000 0.253 15 G HA3 0.367 4.307 3.960 -0.034 0.000 0.253 15 G C 1.232 176.167 174.900 0.058 0.000 1.439 15 G CA 0.525 45.665 45.100 0.067 0.000 1.056 15 G HN 1.362 nan 8.290 nan 0.000 0.555 16 S N -0.524 115.210 115.700 0.057 0.000 2.481 16 S HA -0.093 4.357 4.470 -0.034 0.000 0.231 16 S C 1.351 175.976 174.600 0.042 0.000 0.996 16 S CA 1.574 59.804 58.200 0.050 0.000 0.942 16 S CB -0.097 63.135 63.200 0.053 0.000 0.768 16 S HN 0.601 nan 8.310 nan 0.000 0.520 17 D N 0.409 120.834 120.400 0.041 0.000 2.339 17 D HA 0.229 4.849 4.640 -0.034 0.000 0.217 17 D C 1.379 177.700 176.300 0.034 0.000 1.050 17 D CA 0.485 54.505 54.000 0.035 0.000 0.856 17 D CB -0.739 40.080 40.800 0.032 0.000 0.922 17 D HN 0.519 nan 8.370 nan 0.000 0.518 18 G N -0.352 108.471 108.800 0.039 0.000 2.155 18 G HA2 -0.228 3.711 3.960 -0.034 0.000 0.257 18 G HA3 -0.228 3.711 3.960 -0.034 0.000 0.257 18 G C 0.823 175.746 174.900 0.038 0.000 0.983 18 G CA 0.647 45.771 45.100 0.040 0.000 0.676 18 G HN 0.868 nan 8.290 nan 0.000 0.528 19 A N -0.513 122.329 122.820 0.036 0.000 1.865 19 A HA 0.627 4.927 4.320 -0.034 0.000 0.204 19 A C 1.147 178.749 177.584 0.031 0.000 1.791 19 A CA 1.282 53.336 52.037 0.029 0.000 1.067 19 A CB 0.099 19.113 19.000 0.023 0.000 1.069 19 A HN 1.021 nan 8.150 nan 0.000 0.556 20 K N 0.857 121.279 120.400 0.038 0.000 2.276 20 K HA 0.450 4.749 4.320 -0.034 0.000 0.259 20 K C -0.537 176.099 176.600 0.059 0.000 1.001 20 K CA -0.389 55.926 56.287 0.047 0.000 0.927 20 K CB 0.429 32.958 32.500 0.048 0.000 0.969 20 K HN 0.321 nan 8.250 nan 0.000 0.490 21 I N 2.207 122.822 120.570 0.075 0.000 2.919 21 I HA -0.090 4.059 4.170 -0.034 0.000 0.299 21 I C 1.006 177.179 176.117 0.093 0.000 1.221 21 I CA 0.355 61.713 61.300 0.096 0.000 1.424 21 I CB -0.429 37.647 38.000 0.127 0.000 1.358 21 I HN 0.785 nan 8.210 nan 0.000 0.551 22 G N 4.560 113.417 108.800 0.095 0.000 2.535 22 G HA2 0.152 4.092 3.960 -0.034 0.000 0.303 22 G HA3 0.152 4.092 3.960 -0.034 0.000 0.303 22 G C -0.238 174.731 174.900 0.114 0.000 1.237 22 G CA -0.662 44.498 45.100 0.099 0.000 0.986 22 G HN 0.687 nan 8.290 nan 0.000 0.494 23 N N -1.502 117.274 118.700 0.126 0.000 2.452 23 N HA 0.255 4.974 4.740 -0.034 0.000 0.266 23 N C -0.857 174.728 175.510 0.126 0.000 1.209 23 N CA 0.091 53.230 53.050 0.149 0.000 0.929 23 N CB 0.526 39.128 38.487 0.193 0.000 1.063 23 N HN 0.529 nan 8.380 nan 0.000 0.472 24 C N 7.917 127.275 119.300 0.097 0.000 3.102 24 C HA 0.278 4.717 4.460 -0.034 0.000 0.386 24 C C -1.903 173.057 174.990 -0.050 0.000 1.065 24 C CA -0.961 58.092 59.018 0.058 0.000 1.299 24 C CB 0.555 28.375 27.740 0.133 0.000 1.660 24 C HN 0.740 nan 8.230 nan 0.000 0.517 25 P HA -0.025 nan 4.420 nan 0.000 0.221 25 P C 1.315 178.449 177.300 -0.277 0.000 1.150 25 P CA 1.388 64.275 63.100 -0.355 0.000 0.800 25 P CB 0.018 31.341 31.700 -0.627 0.000 0.787 26 F N 0.533 120.506 119.950 0.039 0.000 2.206 26 F HA -0.033 4.468 4.527 -0.042 0.000 0.298 26 F C 2.689 178.535 175.800 0.076 0.000 1.090 26 F CA 0.968 58.996 58.000 0.047 0.000 1.323 26 F CB -1.633 37.400 39.000 0.055 0.000 1.028 26 F HN -0.108 nan 8.300 nan 0.000 0.492 27 S N -0.408 115.448 115.700 0.261 0.000 2.356 27 S HA -0.259 4.190 4.470 -0.034 0.000 0.223 27 S C 2.083 176.812 174.600 0.215 0.000 1.032 27 S CA 1.377 59.701 58.200 0.206 0.000 1.005 27 S CB -0.424 62.882 63.200 0.177 0.000 0.867 27 S HN 0.451 nan 8.310 nan 0.000 0.449 28 Q N 0.179 120.081 119.800 0.170 0.000 2.124 28 Q HA -0.112 4.207 4.340 -0.034 0.000 0.202 28 Q C 2.238 178.329 176.000 0.152 0.000 0.977 28 Q CA 1.091 56.996 55.803 0.170 0.000 0.850 28 Q CB -0.183 28.593 28.738 0.064 0.000 0.901 28 Q HN 0.438 nan 8.270 nan 0.000 0.429 29 M N 0.393 120.062 119.600 0.114 0.000 2.080 29 M HA -0.199 4.260 4.480 -0.034 0.000 0.260 29 M C 1.799 178.169 176.300 0.116 0.000 1.068 29 M CA 1.607 56.964 55.300 0.095 0.000 1.109 29 M CB -0.443 32.218 32.600 0.101 0.000 1.342 29 M HN 0.360 nan 8.290 nan 0.000 0.405 30 L N -1.337 119.976 121.223 0.150 0.000 2.109 30 L HA -0.187 4.133 4.340 -0.034 0.000 0.207 30 L C 2.513 179.476 176.870 0.156 0.000 1.086 30 L CA 0.967 55.878 54.840 0.118 0.000 0.760 30 L CB -0.750 41.374 42.059 0.109 0.000 0.910 30 L HN 0.283 nan 8.230 nan 0.000 0.437 31 F N 0.442 120.428 119.950 0.060 0.000 2.134 31 F HA -0.309 4.197 4.527 -0.036 0.000 0.299 31 F C 2.595 178.487 175.800 0.153 0.000 1.097 31 F CA 1.162 59.246 58.000 0.140 0.000 1.264 31 F CB 0.094 39.209 39.000 0.190 0.000 1.001 31 F HN 0.006 nan 8.300 nan 0.000 0.479 32 M N -0.330 119.426 119.600 0.260 0.000 2.108 32 M HA -0.236 4.224 4.480 -0.034 0.000 0.261 32 M C 1.969 178.322 176.300 0.088 0.000 1.066 32 M CA 1.426 56.782 55.300 0.095 0.000 1.107 32 M CB -0.466 32.128 32.600 -0.010 0.000 1.356 32 M HN 0.062 nan 8.290 nan 0.000 0.406 33 V N 0.689 120.632 119.914 0.048 0.000 2.295 33 V HA -0.263 3.837 4.120 -0.034 0.000 0.246 33 V C 2.278 178.339 176.094 -0.056 0.000 1.049 33 V CA 1.653 63.947 62.300 -0.010 0.000 1.024 33 V CB -0.643 31.163 31.823 -0.028 0.000 0.648 33 V HN 0.447 nan 8.190 nan 0.000 0.447 34 L N -1.284 119.833 121.223 -0.178 0.000 2.012 34 L HA -0.242 4.078 4.340 -0.034 0.000 0.210 34 L C 2.478 179.173 176.870 -0.292 0.000 1.073 34 L CA 2.074 56.578 54.840 -0.560 0.000 0.748 34 L CB -0.654 40.543 42.059 -1.436 0.000 0.891 34 L HN 0.492 nan 8.230 nan 0.000 0.431 35 W N 0.955 122.217 121.300 -0.063 0.000 2.318 35 W HA -0.231 4.408 4.660 -0.035 0.000 0.313 35 W C 2.273 178.847 176.519 0.091 0.000 1.221 35 W CA 1.611 59.087 57.345 0.217 0.000 1.266 35 W CB -0.496 29.090 29.460 0.210 0.000 1.150 35 W HN 0.127 nan 8.180 nan 0.000 0.496 36 L N 0.563 121.974 121.223 0.315 0.000 2.291 36 L HA -0.178 4.142 4.340 -0.034 0.000 0.214 36 L C 2.465 179.422 176.870 0.145 0.000 1.120 36 L CA 0.871 55.816 54.840 0.176 0.000 0.799 36 L CB -0.664 41.421 42.059 0.044 0.000 0.925 36 L HN -0.262 nan 8.230 nan 0.000 0.446 37 K N 0.083 120.548 120.400 0.108 0.000 2.228 37 K HA 0.066 4.365 4.320 -0.034 0.000 0.202 37 K C 1.522 178.266 176.600 0.240 0.000 1.051 37 K CA 0.973 57.322 56.287 0.103 0.000 0.960 37 K CB -0.052 32.406 32.500 -0.070 0.000 0.743 37 K HN 0.358 nan 8.250 nan 0.000 0.458 38 G N 1.159 110.097 108.800 0.231 0.000 2.157 38 G HA2 -0.234 3.705 3.960 -0.034 0.000 0.248 38 G HA3 -0.234 3.705 3.960 -0.034 0.000 0.248 38 G C 0.194 175.262 174.900 0.279 0.000 0.979 38 G CA 0.352 45.599 45.100 0.245 0.000 0.650 38 G HN 0.218 nan 8.290 nan 0.000 0.529 39 V N 1.220 121.296 119.914 0.271 0.000 2.881 39 V HA 0.588 4.687 4.120 -0.034 0.000 0.303 39 V C 0.977 177.243 176.094 0.287 0.000 1.070 39 V CA 0.743 63.199 62.300 0.260 0.000 1.074 39 V CB 1.260 33.072 31.823 -0.018 0.000 1.012 39 V HN 0.355 nan 8.190 nan 0.000 0.482 40 T N 8.215 122.891 114.554 0.203 0.000 2.761 40 T HA 0.486 4.815 4.350 -0.034 0.000 0.296 40 T C -0.549 174.269 174.700 0.197 0.000 0.934 40 T CA 0.315 62.491 62.100 0.128 0.000 1.091 40 T CB -0.335 68.554 68.868 0.036 0.000 0.896 40 T HN 0.584 nan 8.240 nan 0.000 0.515 41 F N 1.443 121.331 119.950 -0.103 0.000 2.643 41 F HA 0.733 5.239 4.527 -0.035 0.000 0.314 41 F C -0.768 174.934 175.800 -0.163 0.000 1.096 41 F CA -1.327 56.598 58.000 -0.125 0.000 0.953 41 F CB 1.602 40.537 39.000 -0.108 0.000 1.345 41 F HN 0.271 nan 8.300 nan 0.000 0.468 42 N N 0.017 118.573 118.700 -0.241 0.000 2.545 42 N HA 0.756 5.476 4.740 -0.034 0.000 0.289 42 N C -2.028 173.280 175.510 -0.336 0.000 1.279 42 N CA -0.486 52.324 53.050 -0.400 0.000 0.824 42 N CB 2.676 40.986 38.487 -0.296 0.000 1.395 42 N HN 0.568 nan 8.380 nan 0.000 0.526 43 V N 0.856 120.519 119.914 -0.419 0.000 2.623 43 V HA 0.393 4.492 4.120 -0.034 0.000 0.304 43 V C -0.632 175.211 176.094 -0.419 0.000 1.054 43 V CA -0.659 61.373 62.300 -0.447 0.000 0.882 43 V CB 1.598 33.075 31.823 -0.577 0.000 1.002 43 V HN 0.630 nan 8.190 nan 0.000 0.424 44 T N 2.872 117.105 114.554 -0.534 0.000 2.779 44 T HA 0.493 4.823 4.350 -0.034 0.000 0.280 44 T C 0.261 174.824 174.700 -0.229 0.000 0.987 44 T CA -0.421 61.432 62.100 -0.412 0.000 0.966 44 T CB 1.371 69.885 68.868 -0.590 0.000 0.933 44 T HN 0.918 nan 8.240 nan 0.000 0.442 45 T N 0.398 114.892 114.554 -0.101 0.000 2.910 45 T HA 0.593 4.923 4.350 -0.034 0.000 0.293 45 T C -0.141 174.590 174.700 0.051 0.000 1.015 45 T CA -0.655 61.437 62.100 -0.014 0.000 1.094 45 T CB 0.672 69.543 68.868 0.005 0.000 0.968 45 T HN 0.283 nan 8.240 nan 0.000 0.521 46 V N 2.977 122.944 119.914 0.089 0.000 2.444 46 V HA 0.310 4.409 4.120 -0.034 0.000 0.294 46 V C -0.129 176.021 176.094 0.092 0.000 1.022 46 V CA -0.953 61.419 62.300 0.120 0.000 0.850 46 V CB 1.532 33.458 31.823 0.172 0.000 0.992 46 V HN 1.001 nan 8.190 nan 0.000 0.426 47 D N 3.627 124.074 120.400 0.078 0.000 2.359 47 D HA 0.063 4.682 4.640 -0.034 0.000 0.250 47 D C 1.511 177.852 176.300 0.068 0.000 1.264 47 D CA 0.226 54.265 54.000 0.065 0.000 0.911 47 D CB 1.581 42.413 40.800 0.053 0.000 1.056 47 D HN 0.756 nan 8.370 nan 0.000 0.499 48 T N 0.896 115.492 114.554 0.069 0.000 3.051 48 T HA -0.070 4.259 4.350 -0.034 0.000 0.269 48 T C 1.294 176.024 174.700 0.049 0.000 1.127 48 T CA 0.763 62.903 62.100 0.067 0.000 1.107 48 T CB 0.055 68.966 68.868 0.071 0.000 0.898 48 T HN 0.304 nan 8.240 nan 0.000 0.517 49 K N 0.528 120.954 120.400 0.044 0.000 2.393 49 K HA 0.224 4.524 4.320 -0.034 0.000 0.193 49 K C 1.319 177.937 176.600 0.031 0.000 1.026 49 K CA -0.004 56.303 56.287 0.033 0.000 1.064 49 K CB 0.418 32.935 32.500 0.030 0.000 0.833 49 K HN 0.219 nan 8.250 nan 0.000 0.521 50 R N 1.459 121.982 120.500 0.037 0.000 2.627 50 R HA 0.155 4.474 4.340 -0.034 0.000 0.251 50 R C -1.239 175.087 176.300 0.043 0.000 1.524 50 R CA -0.316 55.805 56.100 0.035 0.000 1.606 50 R CB 0.332 30.652 30.300 0.033 0.000 1.396 50 R HN -0.060 nan 8.270 nan 0.000 0.724 51 R N 1.200 121.726 120.500 0.043 0.000 2.347 51 R HA 0.083 4.403 4.340 -0.034 0.000 0.304 51 R C 0.425 176.753 176.300 0.046 0.000 1.072 51 R CA 0.218 56.349 56.100 0.053 0.000 0.980 51 R CB 0.957 31.285 30.300 0.046 0.000 0.986 51 R HN 0.382 nan 8.270 nan 0.000 0.448 52 T N -0.576 114.014 114.554 0.061 0.000 2.906 52 T HA -0.029 4.300 4.350 -0.034 0.000 0.320 52 T C 1.055 175.778 174.700 0.039 0.000 1.088 52 T CA -0.408 61.725 62.100 0.054 0.000 1.120 52 T CB 0.818 69.731 68.868 0.076 0.000 1.000 52 T HN 0.592 nan 8.240 nan 0.000 0.550 53 E N 0.989 121.206 120.200 0.029 0.000 2.153 53 E HA -0.108 4.222 4.350 -0.034 0.000 0.194 53 E C 2.275 178.882 176.600 0.012 0.000 0.988 53 E CA 1.452 57.861 56.400 0.014 0.000 0.811 53 E CB -0.372 29.334 29.700 0.011 0.000 0.746 53 E HN 0.775 nan 8.360 nan 0.000 0.466 54 T N 0.794 115.368 114.554 0.032 0.000 2.580 54 T HA -0.189 4.141 4.350 -0.034 0.000 0.265 54 T C 2.076 176.785 174.700 0.014 0.000 1.063 54 T CA 1.497 63.622 62.100 0.042 0.000 1.170 54 T CB -0.405 68.516 68.868 0.089 0.000 0.863 54 T HN -0.005 nan 8.240 nan 0.000 0.418 55 V N 1.348 121.283 119.914 0.034 0.000 2.332 55 V HA -0.239 3.861 4.120 -0.034 0.000 0.248 55 V C 2.648 178.695 176.094 -0.079 0.000 1.055 55 V CA 1.782 64.074 62.300 -0.013 0.000 1.038 55 V CB -0.723 31.150 31.823 0.084 0.000 0.651 55 V HN 0.505 nan 8.190 nan 0.000 0.450 56 Q N -0.449 119.325 119.800 -0.044 0.000 2.135 56 Q HA -0.263 4.056 4.340 -0.034 0.000 0.204 56 Q C 2.411 178.351 176.000 -0.099 0.000 0.981 56 Q CA 2.021 57.784 55.803 -0.065 0.000 0.856 56 Q CB -0.199 28.520 28.738 -0.031 0.000 0.902 56 Q HN 0.594 nan 8.270 nan 0.000 0.425 57 K N 0.473 120.823 120.400 -0.083 0.000 2.076 57 K HA -0.080 4.220 4.320 -0.034 0.000 0.204 57 K C 1.987 178.506 176.600 -0.136 0.000 1.051 57 K CA 0.532 56.767 56.287 -0.087 0.000 0.949 57 K CB 0.031 32.502 32.500 -0.049 0.000 0.726 57 K HN 0.179 nan 8.250 nan 0.000 0.443 58 L N 0.255 121.378 121.223 -0.166 0.000 2.012 58 L HA -0.158 4.162 4.340 -0.034 0.000 0.210 58 L C 1.356 177.963 176.870 -0.438 0.000 1.073 58 L CA 0.775 55.470 54.840 -0.242 0.000 0.748 58 L CB -0.034 41.887 42.059 -0.229 0.000 0.891 58 L HN 0.311 nan 8.230 nan 0.000 0.431 59 C N 0.208 119.160 119.300 -0.580 0.000 3.002 59 C HA 0.342 4.781 4.460 -0.034 0.000 0.248 59 C C -1.100 173.659 174.990 -0.385 0.000 1.153 59 C CA -1.528 57.072 59.018 -0.697 0.000 1.502 59 C CB -0.050 26.808 27.740 -1.470 0.000 1.805 59 C HN 0.110 nan 8.230 nan 0.000 0.450 60 P HA -0.041 nan 4.420 nan 0.000 0.216 60 P C 1.680 178.895 177.300 -0.141 0.000 1.150 60 P CA 1.779 64.780 63.100 -0.165 0.000 0.837 60 P CB 0.105 31.725 31.700 -0.133 0.000 0.786 61 G N -0.948 107.758 108.800 -0.157 0.000 2.479 61 G HA2 -0.056 3.884 3.960 -0.034 0.000 0.220 61 G HA3 -0.056 3.884 3.960 -0.034 0.000 0.220 61 G C 1.279 176.125 174.900 -0.091 0.000 1.115 61 G CA 0.885 45.918 45.100 -0.113 0.000 0.757 61 G HN 0.472 nan 8.290 nan 0.000 0.560 62 G N -1.340 107.388 108.800 -0.120 0.000 2.148 62 G HA2 -0.274 3.665 3.960 -0.034 0.000 0.254 62 G HA3 -0.274 3.665 3.960 -0.034 0.000 0.254 62 G C 0.291 175.189 174.900 -0.002 0.000 0.981 62 G CA 0.502 45.567 45.100 -0.059 0.000 0.670 62 G HN 0.654 nan 8.290 nan 0.000 0.528 63 Q N -0.659 119.129 119.800 -0.019 0.000 2.392 63 Q HA 0.714 5.033 4.340 -0.034 0.000 0.262 63 Q C 0.503 176.617 176.000 0.189 0.000 1.003 63 Q CA 0.574 56.410 55.803 0.054 0.000 0.888 63 Q CB 0.950 29.703 28.738 0.025 0.000 1.260 63 Q HN 0.476 nan 8.270 nan 0.000 0.435 64 L N 3.213 124.546 121.223 0.184 0.000 2.464 64 L HA 0.540 4.859 4.340 -0.034 0.000 0.266 64 L C -2.258 174.724 176.870 0.186 0.000 0.965 64 L CA -2.078 52.899 54.840 0.228 0.000 0.833 64 L CB 2.246 44.422 42.059 0.196 0.000 1.296 64 L HN 0.629 nan 8.230 nan 0.000 0.405 65 P HA 0.422 nan 4.420 nan 0.000 0.276 65 P C -1.301 176.156 177.300 0.263 0.000 1.252 65 P CA -0.209 63.000 63.100 0.183 0.000 0.802 65 P CB 0.943 32.736 31.700 0.156 0.000 1.035 66 F N -0.908 119.138 119.950 0.160 0.000 2.643 66 F HA 0.709 5.214 4.527 -0.037 0.000 0.314 66 F C -1.863 174.082 175.800 0.241 0.000 1.096 66 F CA -1.575 56.510 58.000 0.142 0.000 0.953 66 F CB 1.062 40.090 39.000 0.047 0.000 1.345 66 F HN 0.164 nan 8.300 nan 0.000 0.468 67 L N 3.032 124.511 121.223 0.427 0.000 2.362 67 L HA 0.700 5.019 4.340 -0.034 0.000 0.275 67 L C -1.711 175.441 176.870 0.470 0.000 0.998 67 L CA -0.870 54.177 54.840 0.345 0.000 0.820 67 L CB 1.676 43.883 42.059 0.247 0.000 1.270 67 L HN 0.840 nan 8.230 nan 0.000 0.415 68 L N 5.611 127.105 121.223 0.451 0.000 2.272 68 L HA 0.457 4.776 4.340 -0.034 0.000 0.289 68 L C -1.691 175.390 176.870 0.352 0.000 1.032 68 L CA -0.018 55.074 54.840 0.419 0.000 0.810 68 L CB 1.014 43.336 42.059 0.439 0.000 1.205 68 L HN 0.659 nan 8.230 nan 0.000 0.422 69 Y N 6.068 126.514 120.300 0.243 0.000 2.363 69 Y HA 0.558 5.087 4.550 -0.035 0.000 0.325 69 Y C 0.963 176.979 175.900 0.193 0.000 0.984 69 Y CA 0.424 58.653 58.100 0.216 0.000 1.248 69 Y CB 1.217 39.837 38.460 0.267 0.000 1.116 69 Y HN 0.942 nan 8.280 nan 0.000 0.470 70 G N 3.323 112.126 108.800 0.005 0.000 2.686 70 G HA2 -0.477 3.463 3.960 -0.034 0.000 0.329 70 G HA3 -0.477 3.463 3.960 -0.034 0.000 0.329 70 G C 1.036 176.003 174.900 0.112 0.000 1.187 70 G CA 1.371 46.505 45.100 0.056 0.000 0.965 70 G HN 1.189 nan 8.290 nan 0.000 0.549 71 T N -1.272 113.364 114.554 0.137 0.000 3.023 71 T HA 0.509 4.838 4.350 -0.034 0.000 0.253 71 T C 0.583 175.344 174.700 0.101 0.000 1.038 71 T CA 1.246 63.408 62.100 0.103 0.000 0.962 71 T CB 0.790 69.700 68.868 0.070 0.000 1.018 71 T HN 0.704 nan 8.240 nan 0.000 0.521 72 E N 1.398 121.689 120.200 0.151 0.000 2.175 72 E HA 0.520 4.850 4.350 -0.034 0.000 0.278 72 E C -1.081 175.589 176.600 0.117 0.000 0.969 72 E CA -0.667 55.777 56.400 0.074 0.000 0.796 72 E CB 1.560 31.295 29.700 0.059 0.000 1.104 72 E HN 0.141 nan 8.360 nan 0.000 0.395 73 V N 5.440 125.334 119.914 -0.034 0.000 2.439 73 V HA 0.311 4.410 4.120 -0.034 0.000 0.282 73 V C -0.269 175.719 176.094 -0.177 0.000 1.039 73 V CA -0.570 61.739 62.300 0.014 0.000 0.913 73 V CB 1.190 32.954 31.823 -0.098 0.000 0.983 73 V HN 0.708 nan 8.190 nan 0.000 0.460 74 H N 2.581 121.645 119.070 -0.010 0.000 2.589 74 H HA 0.556 5.091 4.556 -0.035 0.000 0.351 74 H C -0.146 175.195 175.328 0.023 0.000 1.074 74 H CA -0.362 55.637 56.048 -0.082 0.000 1.203 74 H CB 2.448 32.098 29.762 -0.187 0.000 1.558 74 H HN 0.796 nan 8.280 nan 0.000 0.522 75 T N -0.187 114.405 114.554 0.064 0.000 2.927 75 T HA 0.335 4.665 4.350 -0.034 0.000 0.286 75 T C -0.289 174.439 174.700 0.047 0.000 1.040 75 T CA -0.901 61.245 62.100 0.077 0.000 1.010 75 T CB 2.328 71.202 68.868 0.009 0.000 1.177 75 T HN 0.676 nan 8.240 nan 0.000 0.546 76 D N -0.450 119.969 120.400 0.031 0.000 4.704 76 D HA -0.128 4.492 4.640 -0.034 0.000 0.225 76 D C 0.724 177.026 176.300 0.004 0.000 1.436 76 D CA 0.650 54.644 54.000 -0.011 0.000 1.085 76 D CB -0.809 39.980 40.800 -0.019 0.000 0.518 76 D HN 0.670 nan 8.370 nan 0.000 0.246 77 T N 3.279 117.813 114.554 -0.032 0.000 2.708 77 T HA -0.147 4.182 4.350 -0.034 0.000 0.266 77 T C 1.685 176.406 174.700 0.035 0.000 1.037 77 T CA 1.502 63.614 62.100 0.019 0.000 1.146 77 T CB -0.213 68.662 68.868 0.011 0.000 0.865 77 T HN 0.588 nan 8.240 nan 0.000 0.435 78 N N 0.830 119.533 118.700 0.005 0.000 2.069 78 N HA -0.160 4.559 4.740 -0.034 0.000 0.191 78 N C 1.846 177.377 175.510 0.035 0.000 1.031 78 N CA 1.237 54.301 53.050 0.023 0.000 0.852 78 N CB -0.025 38.466 38.487 0.008 0.000 1.018 78 N HN 0.370 nan 8.380 nan 0.000 0.423 79 K N 0.461 120.880 120.400 0.032 0.000 2.063 79 K HA -0.102 4.198 4.320 -0.034 0.000 0.208 79 K C 2.233 178.890 176.600 0.094 0.000 1.048 79 K CA 1.106 57.426 56.287 0.054 0.000 0.928 79 K CB -0.156 32.367 32.500 0.038 0.000 0.713 79 K HN 0.264 nan 8.250 nan 0.000 0.442 80 I N 1.143 121.768 120.570 0.091 0.000 2.264 80 I HA -0.305 3.845 4.170 -0.034 0.000 0.248 80 I C 2.640 178.832 176.117 0.124 0.000 1.111 80 I CA 1.142 62.513 61.300 0.119 0.000 1.382 80 I CB -0.147 37.919 38.000 0.110 0.000 1.060 80 I HN 0.244 nan 8.210 nan 0.000 0.418 81 M N 0.125 119.770 119.600 0.076 0.000 2.132 81 M HA -0.196 4.263 4.480 -0.034 0.000 0.263 81 M C 2.150 178.462 176.300 0.019 0.000 1.065 81 M CA 1.756 57.080 55.300 0.040 0.000 1.122 81 M CB -0.086 32.538 32.600 0.039 0.000 1.365 81 M HN 0.150 nan 8.290 nan 0.000 0.411 82 E N -0.138 120.088 120.200 0.044 0.000 2.107 82 E HA -0.169 4.161 4.350 -0.034 0.000 0.191 82 E C 1.737 178.354 176.600 0.028 0.000 0.982 82 E CA 1.115 57.532 56.400 0.028 0.000 0.809 82 E CB -0.548 29.175 29.700 0.039 0.000 0.756 82 E HN 0.582 nan 8.360 nan 0.000 0.459 83 F N 1.900 121.794 119.950 -0.094 0.000 2.069 83 F HA -0.196 4.311 4.527 -0.034 0.000 0.298 83 F C 2.130 177.805 175.800 -0.208 0.000 1.113 83 F CA 1.321 59.224 58.000 -0.161 0.000 1.214 83 F CB -0.445 38.417 39.000 -0.230 0.000 0.978 83 F HN -0.100 nan 8.300 nan 0.000 0.474 84 L N 0.147 121.159 121.223 -0.351 0.000 2.042 84 L HA -0.225 4.094 4.340 -0.034 0.000 0.210 84 L C 2.509 179.165 176.870 -0.358 0.000 1.076 84 L CA 1.889 56.457 54.840 -0.452 0.000 0.749 84 L CB -0.873 41.062 42.059 -0.206 0.000 0.893 84 L HN 0.220 nan 8.230 nan 0.000 0.432 85 E N 0.444 120.518 120.200 -0.211 0.000 2.118 85 E HA -0.218 4.112 4.350 -0.034 0.000 0.195 85 E C 2.023 178.526 176.600 -0.161 0.000 0.992 85 E CA 1.631 57.945 56.400 -0.144 0.000 0.804 85 E CB -0.040 29.615 29.700 -0.076 0.000 0.741 85 E HN 0.401 nan 8.360 nan 0.000 0.458 86 A N -0.050 122.649 122.820 -0.202 0.000 1.975 86 A HA 0.016 4.316 4.320 -0.034 0.000 0.215 86 A C 2.346 179.792 177.584 -0.230 0.000 1.170 86 A CA 1.200 53.138 52.037 -0.165 0.000 0.656 86 A CB -0.480 18.458 19.000 -0.103 0.000 0.821 86 A HN 0.307 nan 8.150 nan 0.000 0.449 87 V N -2.414 117.233 119.914 -0.445 0.000 2.649 87 V HA 0.220 4.320 4.120 -0.034 0.000 0.248 87 V C 0.876 176.807 176.094 -0.273 0.000 1.054 87 V CA 0.634 62.667 62.300 -0.444 0.000 1.073 87 V CB -0.808 30.495 31.823 -0.867 0.000 0.699 87 V HN 0.299 nan 8.190 nan 0.000 0.463 88 L N 2.124 123.153 121.223 -0.323 0.000 2.353 88 L HA 0.458 4.778 4.340 -0.034 0.000 0.269 88 L C -0.608 176.253 176.870 -0.015 0.000 1.085 88 L CA -0.325 54.339 54.840 -0.294 0.000 0.938 88 L CB 0.130 41.790 42.059 -0.665 0.000 1.312 88 L HN 0.283 nan 8.230 nan 0.000 0.429 89 C N 1.576 120.959 119.300 0.138 0.000 2.630 89 C HA 0.598 5.038 4.460 -0.034 0.000 0.346 89 C C -2.115 172.966 174.990 0.152 0.000 1.245 89 C CA -1.890 57.198 59.018 0.116 0.000 1.804 89 C CB 1.557 29.328 27.740 0.051 0.000 2.279 89 C HN 0.404 nan 8.230 nan 0.000 0.498 90 P HA 0.038 nan 4.420 nan 0.000 0.267 90 P C -1.671 175.638 177.300 0.016 0.000 1.195 90 P CA -0.119 62.999 63.100 0.032 0.000 0.773 90 P CB 0.082 31.796 31.700 0.023 0.000 0.837 91 P HA 0.102 nan 4.420 nan 0.000 0.235 91 P C 0.997 178.238 177.300 -0.100 0.000 1.177 91 P CA 0.859 63.936 63.100 -0.038 0.000 0.785 91 P CB 0.422 32.101 31.700 -0.035 0.000 0.885 92 R N -0.849 119.541 120.500 -0.184 0.000 2.092 92 R HA -0.015 4.304 4.340 -0.034 0.000 0.231 92 R C 0.353 176.249 176.300 -0.672 0.000 1.119 92 R CA 1.108 56.928 56.100 -0.466 0.000 0.970 92 R CB -0.381 29.557 30.300 -0.604 0.000 0.864 92 R HN 0.305 nan 8.270 nan 0.000 0.440 93 Y N -0.078 120.225 120.300 0.005 0.000 2.499 93 Y HA 0.385 4.915 4.550 -0.033 0.000 0.347 93 Y C -2.292 173.609 175.900 0.001 0.000 0.987 93 Y CA -3.719 54.384 58.100 0.006 0.000 1.044 93 Y CB 1.171 39.629 38.460 -0.002 0.000 1.245 93 Y HN -0.150 nan 8.280 nan 0.000 0.461 94 P HA 0.058 nan 4.420 nan 0.000 0.275 94 P C -0.813 176.531 177.300 0.074 0.000 1.227 94 P CA -0.445 62.710 63.100 0.091 0.000 0.781 94 P CB 1.011 32.757 31.700 0.076 0.000 0.906 95 K N 2.825 123.252 120.400 0.045 0.000 2.401 95 K HA 0.164 4.463 4.320 -0.034 0.000 0.278 95 K C 0.914 177.525 176.600 0.017 0.000 1.018 95 K CA -0.037 56.263 56.287 0.022 0.000 0.981 95 K CB 0.360 32.870 32.500 0.016 0.000 0.933 95 K HN 0.524 nan 8.250 nan 0.000 0.477 96 L N 1.268 122.493 121.223 0.003 0.000 2.858 96 L HA 0.204 4.524 4.340 -0.034 0.000 0.251 96 L C 0.660 177.527 176.870 -0.004 0.000 1.149 96 L CA -0.269 54.570 54.840 -0.002 0.000 0.955 96 L CB 0.561 42.613 42.059 -0.013 0.000 1.289 96 L HN 0.534 nan 8.230 nan 0.000 0.542 97 A N 1.386 124.204 122.820 -0.003 0.000 2.540 97 A HA 0.479 4.778 4.320 -0.034 0.000 0.239 97 A C 0.852 178.442 177.584 0.010 0.000 1.061 97 A CA 0.222 52.259 52.037 0.001 0.000 0.758 97 A CB 0.099 19.099 19.000 -0.000 0.000 0.991 97 A HN 0.282 nan 8.150 nan 0.000 0.502 98 A N 1.917 124.745 122.820 0.014 0.000 2.520 98 A HA 0.390 4.689 4.320 -0.034 0.000 0.235 98 A C 1.070 178.670 177.584 0.027 0.000 1.065 98 A CA 0.023 52.076 52.037 0.027 0.000 0.764 98 A CB -0.079 18.940 19.000 0.031 0.000 1.002 98 A HN 0.943 nan 8.150 nan 0.000 0.502 99 L N 0.943 122.186 121.223 0.034 0.000 2.249 99 L HA 0.040 4.360 4.340 -0.034 0.000 0.207 99 L C 0.364 177.254 176.870 0.034 0.000 1.090 99 L CA 0.415 55.272 54.840 0.030 0.000 0.802 99 L CB -0.354 41.721 42.059 0.028 0.000 0.947 99 L HN 0.610 nan 8.230 nan 0.000 0.453 100 N N 0.821 119.551 118.700 0.051 0.000 2.457 100 N HA 0.178 4.897 4.740 -0.034 0.000 0.250 100 N C -1.920 173.624 175.510 0.056 0.000 0.982 100 N CA -1.240 51.848 53.050 0.064 0.000 0.941 100 N CB 1.603 40.153 38.487 0.105 0.000 1.120 100 N HN -0.171 nan 8.380 nan 0.000 0.505 101 P HA -0.187 nan 4.420 nan 0.000 0.217 101 P C 1.097 178.387 177.300 -0.017 0.000 1.151 101 P CA 1.197 64.302 63.100 0.008 0.000 0.849 101 P CB 0.507 32.210 31.700 0.006 0.000 0.787 102 E N -0.785 119.412 120.200 -0.005 0.000 2.338 102 E HA -0.105 4.225 4.350 -0.034 0.000 0.197 102 E C 1.658 178.058 176.600 -0.333 0.000 1.007 102 E CA 0.577 56.911 56.400 -0.110 0.000 0.849 102 E CB -0.203 29.485 29.700 -0.021 0.000 0.774 102 E HN 0.165 nan 8.360 nan 0.000 0.506 103 S N 1.121 116.752 115.700 -0.116 0.000 2.419 103 S HA -0.119 4.331 4.470 -0.034 0.000 0.235 103 S C 1.414 175.925 174.600 -0.149 0.000 1.019 103 S CA 0.813 58.948 58.200 -0.109 0.000 0.982 103 S CB -0.144 63.122 63.200 0.110 0.000 0.789 103 S HN 0.339 nan 8.310 nan 0.000 0.490 104 N N 0.824 119.460 118.700 -0.107 0.000 2.463 104 N HA 0.004 4.724 4.740 -0.034 0.000 0.181 104 N C 1.469 176.922 175.510 -0.095 0.000 1.078 104 N CA 1.313 54.318 53.050 -0.075 0.000 0.902 104 N CB -0.002 38.463 38.487 -0.038 0.000 0.970 104 N HN 0.664 nan 8.380 nan 0.000 0.451 105 T N -3.535 110.925 114.554 -0.158 0.000 2.975 105 T HA 0.423 4.752 4.350 -0.034 0.000 0.257 105 T C 0.746 175.333 174.700 -0.189 0.000 1.003 105 T CA -0.388 61.632 62.100 -0.134 0.000 0.932 105 T CB 0.321 69.123 68.868 -0.110 0.000 1.087 105 T HN 0.078 nan 8.240 nan 0.000 0.512 106 A N 0.920 123.533 122.820 -0.345 0.000 2.477 106 A HA 0.579 4.879 4.320 -0.034 0.000 0.246 106 A C 1.732 179.197 177.584 -0.198 0.000 1.078 106 A CA 0.308 52.103 52.037 -0.404 0.000 0.770 106 A CB -0.926 17.563 19.000 -0.851 0.000 1.011 106 A HN 1.423 nan 8.150 nan 0.000 0.494 107 G N 1.018 109.750 108.800 -0.113 0.000 2.212 107 G HA2 -0.250 3.689 3.960 -0.034 0.000 0.266 107 G HA3 -0.250 3.689 3.960 -0.034 0.000 0.266 107 G C 0.736 175.644 174.900 0.014 0.000 0.978 107 G CA 0.643 45.725 45.100 -0.030 0.000 0.632 107 G HN 0.844 nan 8.290 nan 0.000 0.537 108 L N 2.066 123.287 121.223 -0.003 0.000 2.079 108 L HA 0.049 4.368 4.340 -0.034 0.000 0.210 108 L C 2.552 179.473 176.870 0.084 0.000 1.081 108 L CA 2.687 57.550 54.840 0.039 0.000 0.752 108 L CB -0.442 41.628 42.059 0.018 0.000 0.896 108 L HN 0.570 nan 8.230 nan 0.000 0.433 109 D N -1.442 118.996 120.400 0.064 0.000 2.378 109 D HA -0.161 4.459 4.640 -0.034 0.000 0.227 109 D C 2.054 178.424 176.300 0.116 0.000 1.012 109 D CA 0.610 54.660 54.000 0.084 0.000 0.905 109 D CB -0.434 40.396 40.800 0.050 0.000 0.895 109 D HN 0.384 nan 8.370 nan 0.000 0.532 110 I N -0.588 120.064 120.570 0.136 0.000 2.252 110 I HA -0.174 3.976 4.170 -0.034 0.000 0.245 110 I C 2.060 178.323 176.117 0.243 0.000 1.102 110 I CA 0.648 62.043 61.300 0.159 0.000 1.385 110 I CB -0.266 37.820 38.000 0.144 0.000 1.064 110 I HN -0.112 nan 8.210 nan 0.000 0.414 111 F N 1.744 121.776 119.950 0.137 0.000 2.134 111 F HA -0.201 4.307 4.527 -0.031 0.000 0.299 111 F C 2.501 178.453 175.800 0.255 0.000 1.097 111 F CA 1.290 59.424 58.000 0.224 0.000 1.264 111 F CB -0.489 38.619 39.000 0.181 0.000 1.001 111 F HN 0.002 nan 8.300 nan 0.000 0.479 112 A N 0.350 123.282 122.820 0.187 0.000 1.908 112 A HA -0.195 4.105 4.320 -0.034 0.000 0.218 112 A C 2.276 179.868 177.584 0.012 0.000 1.181 112 A CA 1.659 53.734 52.037 0.064 0.000 0.627 112 A CB -0.556 18.499 19.000 0.092 0.000 0.818 112 A HN 0.286 nan 8.150 nan 0.000 0.445 113 K N -0.834 119.598 120.400 0.053 0.000 2.097 113 K HA -0.146 4.153 4.320 -0.034 0.000 0.206 113 K C 1.747 178.365 176.600 0.029 0.000 1.049 113 K CA 1.518 57.822 56.287 0.028 0.000 0.933 113 K CB -0.750 31.767 32.500 0.029 0.000 0.717 113 K HN 0.637 nan 8.250 nan 0.000 0.442 114 F N 2.369 122.262 119.950 -0.095 0.000 2.146 114 F HA -0.115 4.401 4.527 -0.017 0.000 0.298 114 F C 2.099 177.820 175.800 -0.133 0.000 1.096 114 F CA 1.181 59.122 58.000 -0.098 0.000 1.275 114 F CB -0.341 38.570 39.000 -0.149 0.000 1.008 114 F HN -0.124 nan 8.300 nan 0.000 0.480 115 S N 0.839 116.194 115.700 -0.576 0.000 2.370 115 S HA -0.177 4.273 4.470 -0.034 0.000 0.226 115 S C 2.347 176.725 174.600 -0.370 0.000 1.033 115 S CA 1.238 59.071 58.200 -0.612 0.000 1.011 115 S CB -0.925 62.061 63.200 -0.357 0.000 0.852 115 S HN 0.591 nan 8.310 nan 0.000 0.457 116 A N 0.634 123.334 122.820 -0.199 0.000 1.873 116 A HA -0.072 4.227 4.320 -0.034 0.000 0.215 116 A C 1.927 179.457 177.584 -0.090 0.000 1.186 116 A CA 1.450 53.419 52.037 -0.113 0.000 0.616 116 A CB -1.035 17.936 19.000 -0.049 0.000 0.823 116 A HN 0.516 nan 8.150 nan 0.000 0.442 117 Y N 0.160 120.324 120.300 -0.226 0.000 2.040 117 Y HA -0.260 4.271 4.550 -0.033 0.000 0.275 117 Y C 2.062 177.816 175.900 -0.242 0.000 1.171 117 Y CA 2.005 59.978 58.100 -0.211 0.000 1.123 117 Y CB -0.664 37.671 38.460 -0.209 0.000 0.963 117 Y HN 0.258 nan 8.280 nan 0.000 0.493 118 I N 0.554 120.842 120.570 -0.471 0.000 2.394 118 I HA -0.221 3.928 4.170 -0.034 0.000 0.251 118 I C 2.137 178.040 176.117 -0.358 0.000 1.136 118 I CA 1.569 62.547 61.300 -0.536 0.000 1.425 118 I CB -0.497 37.083 38.000 -0.700 0.000 1.079 118 I HN 0.176 nan 8.210 nan 0.000 0.425 119 K N 0.016 120.241 120.400 -0.292 0.000 2.366 119 K HA -0.071 4.229 4.320 -0.034 0.000 0.198 119 K C 0.710 177.214 176.600 -0.159 0.000 1.044 119 K CA -0.001 56.169 56.287 -0.196 0.000 0.973 119 K CB -0.390 32.014 32.500 -0.160 0.000 0.767 119 K HN 0.293 nan 8.250 nan 0.000 0.475 120 N N 0.844 119.444 118.700 -0.166 0.000 2.458 120 N HA -0.066 4.654 4.740 -0.034 0.000 0.258 120 N C 0.299 175.741 175.510 -0.112 0.000 1.219 120 N CA 0.228 53.210 53.050 -0.113 0.000 0.902 120 N CB 0.783 39.220 38.487 -0.083 0.000 1.076 120 N HN -0.026 nan 8.380 nan 0.000 0.455 121 S N 1.151 116.805 115.700 -0.077 0.000 2.666 121 S HA 0.139 4.588 4.470 -0.034 0.000 0.239 121 S C 0.080 174.656 174.600 -0.040 0.000 1.031 121 S CA -0.693 57.469 58.200 -0.063 0.000 1.015 121 S CB -0.273 62.893 63.200 -0.057 0.000 0.981 121 S HN 0.602 nan 8.310 nan 0.000 0.547 122 N N 3.689 122.370 118.700 -0.033 0.000 2.437 122 N HA 0.311 5.031 4.740 -0.034 0.000 0.243 122 N C -1.654 173.852 175.510 -0.007 0.000 1.041 122 N CA -2.129 50.911 53.050 -0.017 0.000 0.940 122 N CB 1.473 39.952 38.487 -0.013 0.000 1.133 122 N HN 0.020 nan 8.380 nan 0.000 0.506 123 P HA -0.142 nan 4.420 nan 0.000 0.216 123 P C 0.709 178.019 177.300 0.017 0.000 1.150 123 P CA 1.083 64.188 63.100 0.008 0.000 0.837 123 P CB 0.209 31.914 31.700 0.007 0.000 0.786 124 A N -0.992 121.836 122.820 0.013 0.000 2.119 124 A HA -0.040 4.259 4.320 -0.034 0.000 0.217 124 A C 2.002 179.598 177.584 0.021 0.000 1.153 124 A CA 0.719 52.766 52.037 0.017 0.000 0.692 124 A CB -1.143 17.864 19.000 0.012 0.000 0.799 124 A HN 0.129 nan 8.150 nan 0.000 0.458 125 L N -0.221 121.014 121.223 0.020 0.000 2.567 125 L HA 0.167 4.487 4.340 -0.034 0.000 0.225 125 L C 1.587 178.486 176.870 0.048 0.000 1.119 125 L CA 1.035 55.891 54.840 0.026 0.000 0.871 125 L CB -0.944 41.124 42.059 0.015 0.000 1.036 125 L HN 0.518 nan 8.230 nan 0.000 0.459 126 N N -0.595 118.139 118.700 0.057 0.000 2.120 126 N HA -0.201 4.518 4.740 -0.034 0.000 0.188 126 N C 1.366 176.954 175.510 0.130 0.000 1.024 126 N CA 1.718 54.833 53.050 0.107 0.000 0.852 126 N CB 0.166 38.707 38.487 0.090 0.000 1.003 126 N HN 0.235 nan 8.380 nan 0.000 0.424 127 D N -0.618 119.833 120.400 0.084 0.000 2.149 127 D HA -0.104 4.515 4.640 -0.034 0.000 0.201 127 D C 1.532 177.856 176.300 0.041 0.000 0.972 127 D CA 0.614 54.655 54.000 0.069 0.000 0.835 127 D CB -0.651 40.183 40.800 0.057 0.000 0.966 127 D HN 0.412 nan 8.370 nan 0.000 0.476 128 N N 0.267 118.989 118.700 0.035 0.000 2.061 128 N HA -0.144 4.575 4.740 -0.034 0.000 0.193 128 N C 1.753 177.265 175.510 0.003 0.000 1.030 128 N CA 1.049 54.111 53.050 0.020 0.000 0.856 128 N CB -0.177 38.322 38.487 0.020 0.000 1.023 128 N HN 0.089 nan 8.380 nan 0.000 0.424 129 L N 0.039 121.274 121.223 0.021 0.000 2.109 129 L HA -0.066 4.253 4.340 -0.034 0.000 0.207 129 L C 2.526 179.280 176.870 -0.193 0.000 1.086 129 L CA 1.079 55.921 54.840 0.004 0.000 0.760 129 L CB -0.496 41.649 42.059 0.144 0.000 0.910 129 L HN 0.404 nan 8.230 nan 0.000 0.437 130 E N 0.639 120.683 120.200 -0.260 0.000 2.051 130 E HA -0.282 4.047 4.350 -0.034 0.000 0.192 130 E C 2.244 178.699 176.600 -0.241 0.000 0.991 130 E CA 1.208 57.282 56.400 -0.544 0.000 0.799 130 E CB 0.088 29.656 29.700 -0.220 0.000 0.748 130 E HN 0.251 nan 8.360 nan 0.000 0.449 131 K N -0.102 120.249 120.400 -0.082 0.000 2.063 131 K HA -0.147 4.153 4.320 -0.034 0.000 0.208 131 K C 2.097 178.687 176.600 -0.016 0.000 1.048 131 K CA 1.530 57.811 56.287 -0.010 0.000 0.928 131 K CB -0.407 32.101 32.500 0.014 0.000 0.713 131 K HN 0.223 nan 8.250 nan 0.000 0.442 132 G N 1.769 110.543 108.800 -0.044 0.000 2.418 132 G HA2 -0.256 3.684 3.960 -0.034 0.000 0.217 132 G HA3 -0.256 3.684 3.960 -0.034 0.000 0.217 132 G C 1.442 176.324 174.900 -0.028 0.000 1.158 132 G CA 0.793 45.878 45.100 -0.025 0.000 0.771 132 G HN 0.323 nan 8.290 nan 0.000 0.545 133 L N 0.505 121.666 121.223 -0.104 0.000 2.017 133 L HA 0.064 4.384 4.340 -0.034 0.000 0.208 133 L C 2.715 179.603 176.870 0.030 0.000 1.073 133 L CA 1.458 56.237 54.840 -0.100 0.000 0.745 133 L CB -0.578 41.271 42.059 -0.350 0.000 0.894 133 L HN 0.219 nan 8.230 nan 0.000 0.432 134 L N -0.400 120.867 121.223 0.073 0.000 2.046 134 L HA -0.245 4.074 4.340 -0.034 0.000 0.208 134 L C 2.670 179.695 176.870 0.257 0.000 1.077 134 L CA 1.856 56.860 54.840 0.273 0.000 0.747 134 L CB -0.638 41.587 42.059 0.277 0.000 0.896 134 L HN 0.353 nan 8.230 nan 0.000 0.432 135 K N 0.391 120.866 120.400 0.126 0.000 2.097 135 K HA -0.192 4.107 4.320 -0.034 0.000 0.206 135 K C 2.116 178.736 176.600 0.033 0.000 1.049 135 K CA 1.327 57.653 56.287 0.065 0.000 0.933 135 K CB -0.089 32.434 32.500 0.039 0.000 0.717 135 K HN 0.259 nan 8.250 nan 0.000 0.442 136 A N 1.317 124.166 122.820 0.049 0.000 1.902 136 A HA -0.118 4.182 4.320 -0.034 0.000 0.217 136 A C 2.123 179.737 177.584 0.051 0.000 1.181 136 A CA 1.333 53.396 52.037 0.043 0.000 0.623 136 A CB -0.609 18.424 19.000 0.056 0.000 0.818 136 A HN 0.329 nan 8.150 nan 0.000 0.443 137 L N -0.930 120.363 121.223 0.116 0.000 2.046 137 L HA -0.187 4.132 4.340 -0.034 0.000 0.208 137 L C 2.581 179.434 176.870 -0.029 0.000 1.077 137 L CA 1.785 56.719 54.840 0.157 0.000 0.747 137 L CB -0.327 41.962 42.059 0.383 0.000 0.896 137 L HN 0.309 nan 8.230 nan 0.000 0.432 138 K N 0.008 120.296 120.400 -0.186 0.000 2.063 138 K HA -0.152 4.147 4.320 -0.034 0.000 0.208 138 K C 1.820 178.267 176.600 -0.255 0.000 1.048 138 K CA 1.540 57.517 56.287 -0.518 0.000 0.928 138 K CB -0.423 31.791 32.500 -0.476 0.000 0.713 138 K HN 0.073 nan 8.250 nan 0.000 0.442 139 V N 0.900 120.744 119.914 -0.117 0.000 2.427 139 V HA -0.193 3.906 4.120 -0.034 0.000 0.248 139 V C 2.202 178.276 176.094 -0.035 0.000 1.051 139 V CA 1.574 63.837 62.300 -0.063 0.000 1.048 139 V CB -0.521 31.282 31.823 -0.033 0.000 0.666 139 V HN 0.339 nan 8.190 nan 0.000 0.456 140 L N 0.781 121.984 121.223 -0.034 0.000 2.046 140 L HA -0.188 4.131 4.340 -0.034 0.000 0.208 140 L C 2.054 178.914 176.870 -0.017 0.000 1.077 140 L CA 2.479 57.312 54.840 -0.012 0.000 0.747 140 L CB -0.809 41.247 42.059 -0.004 0.000 0.896 140 L HN 0.384 nan 8.230 nan 0.000 0.432 141 D N -0.675 119.676 120.400 -0.081 0.000 2.116 141 D HA -0.233 4.387 4.640 -0.034 0.000 0.193 141 D C 1.830 178.077 176.300 -0.087 0.000 0.998 141 D CA 1.533 55.470 54.000 -0.106 0.000 0.836 141 D CB -0.048 40.598 40.800 -0.257 0.000 0.951 141 D HN 0.389 nan 8.370 nan 0.000 0.449 142 N N -0.823 117.823 118.700 -0.090 0.000 2.223 142 N HA -0.199 4.520 4.740 -0.034 0.000 0.185 142 N C 1.526 177.025 175.510 -0.018 0.000 1.016 142 N CA 0.695 53.711 53.050 -0.058 0.000 0.863 142 N CB -0.558 37.900 38.487 -0.048 0.000 0.983 142 N HN 0.395 nan 8.380 nan 0.000 0.429 143 Y N 1.294 121.533 120.300 -0.102 0.000 2.200 143 Y HA 0.006 4.536 4.550 -0.033 0.000 0.290 143 Y C 2.039 177.874 175.900 -0.107 0.000 1.137 143 Y CA 1.169 59.211 58.100 -0.097 0.000 1.163 143 Y CB -0.326 38.072 38.460 -0.103 0.000 0.988 143 Y HN -0.049 nan 8.280 nan 0.000 0.518 144 L N -0.523 120.630 121.223 -0.117 0.000 2.291 144 L HA -0.133 4.186 4.340 -0.034 0.000 0.214 144 L C 2.253 179.016 176.870 -0.179 0.000 1.120 144 L CA 1.711 56.437 54.840 -0.189 0.000 0.799 144 L CB -0.608 41.366 42.059 -0.142 0.000 0.925 144 L HN 0.367 nan 8.230 nan 0.000 0.446 145 T N -5.655 108.813 114.554 -0.142 0.000 3.060 145 T HA 0.116 4.446 4.350 -0.034 0.000 0.249 145 T C 0.849 175.469 174.700 -0.133 0.000 1.079 145 T CA -0.216 61.815 62.100 -0.114 0.000 1.013 145 T CB 0.081 68.906 68.868 -0.072 0.000 0.975 145 T HN 0.006 nan 8.240 nan 0.000 0.518 146 S N 4.082 119.669 115.700 -0.188 0.000 2.439 146 S HA 0.420 4.870 4.470 -0.034 0.000 0.282 146 S C -2.550 171.922 174.600 -0.214 0.000 1.170 146 S CA -1.001 57.090 58.200 -0.181 0.000 1.054 146 S CB 0.827 63.905 63.200 -0.203 0.000 0.956 146 S HN 0.304 nan 8.310 nan 0.000 0.490 147 P HA 0.084 nan 4.420 nan 0.000 0.264 147 P C -0.538 176.681 177.300 -0.135 0.000 1.193 147 P CA 0.048 63.073 63.100 -0.125 0.000 0.763 147 P CB 0.348 31.999 31.700 -0.082 0.000 0.810 148 L N 6.122 127.265 121.223 -0.133 0.000 2.439 148 L HA 0.270 4.590 4.340 -0.034 0.000 0.259 148 L C -1.046 175.790 176.870 -0.057 0.000 1.129 148 L CA -2.066 52.711 54.840 -0.104 0.000 0.803 148 L CB 0.532 42.529 42.059 -0.103 0.000 1.161 148 L HN 0.257 nan 8.230 nan 0.000 0.462 149 P HA -0.213 nan 4.420 nan 0.000 0.217 149 P C 1.105 178.394 177.300 -0.019 0.000 1.148 149 P CA 0.945 64.033 63.100 -0.021 0.000 0.834 149 P CB 0.261 31.956 31.700 -0.008 0.000 0.783 150 E N 0.773 120.963 120.200 -0.018 0.000 2.204 150 E HA -0.198 4.131 4.350 -0.034 0.000 0.195 150 E C 1.355 177.943 176.600 -0.020 0.000 0.990 150 E CA 1.052 57.443 56.400 -0.014 0.000 0.821 150 E CB -0.707 28.988 29.700 -0.009 0.000 0.750 150 E HN 0.433 nan 8.360 nan 0.000 0.477 151 E N 0.074 120.256 120.200 -0.031 0.000 2.403 151 E HA 0.047 4.376 4.350 -0.034 0.000 0.188 151 E C 0.183 176.765 176.600 -0.030 0.000 1.056 151 E CA -0.185 56.195 56.400 -0.033 0.000 0.892 151 E CB 0.062 29.735 29.700 -0.046 0.000 1.049 151 E HN 0.044 nan 8.360 nan 0.000 0.465 152 V N 2.836 122.735 119.914 -0.024 0.000 2.539 152 V HA -0.137 3.963 4.120 -0.034 0.000 0.300 152 V C 0.035 176.118 176.094 -0.019 0.000 1.019 152 V CA 1.069 63.356 62.300 -0.022 0.000 1.160 152 V CB -0.312 31.502 31.823 -0.016 0.000 0.901 152 V HN 0.395 nan 8.190 nan 0.000 0.481 153 D N 2.694 123.082 120.400 -0.020 0.000 3.039 153 D HA -0.191 4.429 4.640 -0.034 0.000 0.222 153 D C 0.413 176.703 176.300 -0.017 0.000 1.179 153 D CA 1.633 55.622 54.000 -0.018 0.000 0.880 153 D CB -0.720 40.072 40.800 -0.014 0.000 1.115 153 D HN 1.073 nan 8.370 nan 0.000 0.416 154 E N 0.193 120.381 120.200 -0.020 0.000 2.133 154 E HA 0.540 4.869 4.350 -0.034 0.000 0.274 154 E C 0.129 176.716 176.600 -0.022 0.000 0.930 154 E CA -0.412 55.977 56.400 -0.019 0.000 0.770 154 E CB 1.701 31.390 29.700 -0.018 0.000 1.104 154 E HN 0.174 nan 8.360 nan 0.000 0.403 155 T N 0.041 114.583 114.554 -0.019 0.000 2.645 155 T HA 0.481 4.810 4.350 -0.034 0.000 0.300 155 T C -0.662 174.027 174.700 -0.018 0.000 1.210 155 T CA -0.906 61.181 62.100 -0.021 0.000 1.034 155 T CB 1.311 70.166 68.868 -0.021 0.000 1.537 155 T HN 0.453 nan 8.240 nan 0.000 0.492 156 S N -0.735 114.954 115.700 -0.018 0.000 2.594 156 S HA 0.627 5.076 4.470 -0.034 0.000 0.296 156 S C 1.402 175.994 174.600 -0.014 0.000 1.124 156 S CA -0.084 58.106 58.200 -0.015 0.000 1.011 156 S CB 1.173 64.363 63.200 -0.016 0.000 1.016 156 S HN 1.408 nan 8.310 nan 0.000 0.485 157 A N 3.335 126.148 122.820 -0.012 0.000 2.009 157 A HA -0.161 4.138 4.320 -0.034 0.000 0.222 157 A C 1.801 179.379 177.584 -0.011 0.000 1.175 157 A CA 2.230 54.260 52.037 -0.011 0.000 0.651 157 A CB -0.820 18.174 19.000 -0.009 0.000 0.815 157 A HN 0.944 nan 8.150 nan 0.000 0.459 158 E N -1.381 118.813 120.200 -0.011 0.000 2.442 158 E HA -0.049 4.281 4.350 -0.034 0.000 0.195 158 E C -0.206 176.387 176.600 -0.011 0.000 1.030 158 E CA 0.514 56.908 56.400 -0.010 0.000 0.869 158 E CB 0.258 29.952 29.700 -0.009 0.000 0.857 158 E HN 0.416 nan 8.360 nan 0.000 0.505 159 D N 0.566 120.957 120.400 -0.014 0.000 2.837 159 D HA 0.076 4.696 4.640 -0.034 0.000 0.340 159 D C -1.069 175.219 176.300 -0.020 0.000 1.451 159 D CA -0.076 53.914 54.000 -0.017 0.000 0.798 159 D CB 0.415 41.204 40.800 -0.018 0.000 1.169 159 D HN 0.127 nan 8.370 nan 0.000 0.449 160 E N -0.390 119.799 120.200 -0.018 0.000 2.414 160 E HA 0.344 4.673 4.350 -0.034 0.000 0.263 160 E C 1.228 177.813 176.600 -0.025 0.000 1.000 160 E CA 0.388 56.775 56.400 -0.020 0.000 0.914 160 E CB 0.622 30.312 29.700 -0.017 0.000 0.948 160 E HN 0.283 nan 8.360 nan 0.000 0.444 161 G N 1.897 110.680 108.800 -0.029 0.000 2.179 161 G HA2 -0.263 3.676 3.960 -0.034 0.000 0.257 161 G HA3 -0.263 3.676 3.960 -0.034 0.000 0.257 161 G C -0.061 174.813 174.900 -0.044 0.000 1.010 161 G CA 0.169 45.248 45.100 -0.035 0.000 0.736 161 G HN 0.362 nan 8.290 nan 0.000 0.513 162 V N 0.546 120.434 119.914 -0.043 0.000 2.409 162 V HA 0.647 4.747 4.120 -0.034 0.000 0.291 162 V C 0.818 176.878 176.094 -0.058 0.000 1.020 162 V CA -0.173 62.098 62.300 -0.049 0.000 0.848 162 V CB 1.644 33.446 31.823 -0.036 0.000 0.990 162 V HN 0.460 nan 8.190 nan 0.000 0.430 163 S N 3.167 118.820 115.700 -0.078 0.000 2.562 163 S HA 0.129 4.579 4.470 -0.034 0.000 0.281 163 S C 0.842 175.398 174.600 -0.074 0.000 1.333 163 S CA -0.226 57.921 58.200 -0.089 0.000 1.052 163 S CB 0.717 63.840 63.200 -0.129 0.000 0.884 163 S HN 0.735 nan 8.310 nan 0.000 0.506 164 Q N 2.111 121.869 119.800 -0.070 0.000 2.247 164 Q HA 0.077 4.397 4.340 -0.034 0.000 0.211 164 Q C 0.454 176.403 176.000 -0.085 0.000 0.861 164 Q CA -0.007 55.757 55.803 -0.066 0.000 0.949 164 Q CB 0.088 28.794 28.738 -0.053 0.000 1.115 164 Q HN 0.785 nan 8.270 nan 0.000 0.507 165 R N 0.598 121.041 120.500 -0.095 0.000 2.756 165 R HA 0.064 4.384 4.340 -0.034 0.000 0.264 165 R C 0.559 176.758 176.300 -0.169 0.000 1.026 165 R CA 0.287 56.320 56.100 -0.111 0.000 1.121 165 R CB 0.663 30.910 30.300 -0.090 0.000 0.999 165 R HN -0.192 nan 8.270 nan 0.000 0.449 166 K N 0.740 120.966 120.400 -0.290 0.000 2.167 166 K HA 0.065 4.365 4.320 -0.034 0.000 0.203 166 K C -0.160 176.047 176.600 -0.655 0.000 1.052 166 K CA 0.958 56.865 56.287 -0.634 0.000 0.956 166 K CB 0.051 31.896 32.500 -1.092 0.000 0.735 166 K HN 0.357 nan 8.250 nan 0.000 0.451 167 F N -1.135 118.874 119.950 0.099 0.000 2.706 167 F HA 0.228 4.734 4.527 -0.034 0.000 0.328 167 F C 1.275 177.070 175.800 -0.008 0.000 1.123 167 F CA -1.125 56.980 58.000 0.176 0.000 0.978 167 F CB 0.175 39.269 39.000 0.157 0.000 1.404 167 F HN -0.352 nan 8.300 nan 0.000 0.497 168 L N 0.180 121.496 121.223 0.156 0.000 2.010 168 L HA -0.253 4.066 4.340 -0.034 0.000 0.219 168 L C 1.260 178.220 176.870 0.149 0.000 1.077 168 L CA 2.266 57.152 54.840 0.076 0.000 0.773 168 L CB -0.262 41.843 42.059 0.075 0.000 0.892 168 L HN 0.655 nan 8.230 nan 0.000 0.436 169 D N -1.906 118.579 120.400 0.142 0.000 2.433 169 D HA 0.281 4.900 4.640 -0.034 0.000 0.211 169 D C 0.440 176.783 176.300 0.072 0.000 1.114 169 D CA 0.681 54.746 54.000 0.109 0.000 0.837 169 D CB 0.756 41.615 40.800 0.099 0.000 0.984 169 D HN 0.345 nan 8.370 nan 0.000 0.505 170 G N -0.240 108.612 108.800 0.087 0.000 2.439 170 G HA2 -0.133 3.807 3.960 -0.034 0.000 0.186 170 G HA3 -0.133 3.807 3.960 -0.034 0.000 0.186 170 G C -0.239 174.731 174.900 0.116 0.000 1.260 170 G CA -0.479 44.660 45.100 0.065 0.000 1.020 170 G HN -0.021 nan 8.290 nan 0.000 0.470 171 N N 1.168 119.937 118.700 0.115 0.000 2.280 171 N HA 0.216 4.936 4.740 -0.034 0.000 0.192 171 N C -0.207 175.511 175.510 0.345 0.000 1.109 171 N CA 0.501 53.632 53.050 0.135 0.000 0.855 171 N CB 0.552 39.064 38.487 0.043 0.000 0.974 171 N HN 0.437 nan 8.380 nan 0.000 0.482 172 E N 0.298 120.677 120.200 0.298 0.000 2.221 172 E HA 0.314 4.643 4.350 -0.034 0.000 0.268 172 E C 0.027 176.675 176.600 0.079 0.000 0.933 172 E CA -0.699 55.825 56.400 0.207 0.000 0.809 172 E CB 2.023 31.777 29.700 0.091 0.000 1.190 172 E HN 0.029 nan 8.360 nan 0.000 0.406 173 L N 1.513 122.599 121.223 -0.228 0.000 2.426 173 L HA 0.209 4.529 4.340 -0.034 0.000 0.271 173 L C 0.986 177.770 176.870 -0.143 0.000 1.169 173 L CA 0.228 54.841 54.840 -0.378 0.000 0.836 173 L CB 0.260 42.002 42.059 -0.528 0.000 1.112 173 L HN 0.641 nan 8.230 nan 0.000 0.465 174 T N -1.372 113.122 114.554 -0.100 0.000 2.831 174 T HA 0.441 4.771 4.350 -0.034 0.000 0.287 174 T C 0.966 175.638 174.700 -0.047 0.000 1.070 174 T CA -0.953 61.122 62.100 -0.041 0.000 1.010 174 T CB 0.927 69.796 68.868 0.001 0.000 1.264 174 T HN 0.388 nan 8.240 nan 0.000 0.532 175 L N 0.517 121.724 121.223 -0.026 0.000 2.131 175 L HA -0.001 4.318 4.340 -0.034 0.000 0.210 175 L C 3.180 180.039 176.870 -0.018 0.000 1.092 175 L CA 1.579 56.405 54.840 -0.022 0.000 0.759 175 L CB -0.961 41.091 42.059 -0.011 0.000 0.903 175 L HN 0.941 nan 8.230 nan 0.000 0.435 176 A N 0.127 122.941 122.820 -0.011 0.000 1.908 176 A HA -0.239 4.061 4.320 -0.034 0.000 0.218 176 A C 1.962 179.544 177.584 -0.003 0.000 1.181 176 A CA 2.018 54.051 52.037 -0.007 0.000 0.627 176 A CB -0.484 18.515 19.000 -0.001 0.000 0.818 176 A HN 0.418 nan 8.150 nan 0.000 0.445 177 D N -0.278 120.117 120.400 -0.008 0.000 2.144 177 D HA -0.117 4.503 4.640 -0.034 0.000 0.200 177 D C 2.029 178.274 176.300 -0.092 0.000 0.978 177 D CA 1.528 55.516 54.000 -0.020 0.000 0.833 177 D CB -0.500 40.240 40.800 -0.101 0.000 0.961 177 D HN 0.494 nan 8.370 nan 0.000 0.470 178 C N 0.939 120.188 119.300 -0.085 0.000 2.422 178 C HA -0.092 4.348 4.460 -0.034 0.000 0.279 178 C C 2.485 177.456 174.990 -0.032 0.000 1.305 178 C CA 0.258 59.236 59.018 -0.066 0.000 1.757 178 C CB -1.332 26.386 27.740 -0.037 0.000 1.962 178 C HN 0.364 nan 8.230 nan 0.000 0.499 179 N N 0.792 119.482 118.700 -0.017 0.000 2.135 179 N HA -0.074 4.646 4.740 -0.034 0.000 0.186 179 N C 1.505 176.996 175.510 -0.032 0.000 1.027 179 N CA 1.077 54.126 53.050 -0.002 0.000 0.849 179 N CB -0.271 38.227 38.487 0.018 0.000 1.002 179 N HN 0.364 nan 8.380 nan 0.000 0.425 180 L N 0.202 121.411 121.223 -0.023 0.000 2.127 180 L HA 0.222 4.542 4.340 -0.034 0.000 0.203 180 L C 1.923 178.765 176.870 -0.047 0.000 1.080 180 L CA 1.112 55.945 54.840 -0.011 0.000 0.768 180 L CB -0.609 41.477 42.059 0.044 0.000 0.924 180 L HN 0.223 nan 8.230 nan 0.000 0.444 181 L N -0.067 121.086 121.223 -0.116 0.000 2.012 181 L HA -0.175 4.144 4.340 -0.034 0.000 0.210 181 L C -0.168 176.661 176.870 -0.068 0.000 1.073 181 L CA 1.632 56.295 54.840 -0.295 0.000 0.748 181 L CB -1.806 39.820 42.059 -0.721 0.000 0.891 181 L HN 0.241 nan 8.230 nan 0.000 0.431 182 P HA -0.184 nan 4.420 nan 0.000 0.216 182 P C 1.237 178.523 177.300 -0.024 0.000 1.150 182 P CA 1.402 64.545 63.100 0.072 0.000 0.837 182 P CB 0.038 31.727 31.700 -0.019 0.000 0.786 183 K N -1.178 119.121 120.400 -0.169 0.000 2.097 183 K HA -0.079 4.221 4.320 -0.034 0.000 0.205 183 K C 1.874 178.448 176.600 -0.045 0.000 1.050 183 K CA 0.902 56.997 56.287 -0.321 0.000 0.938 183 K CB -0.690 31.511 32.500 -0.499 0.000 0.718 183 K HN 0.058 nan 8.250 nan 0.000 0.442 184 L N 0.389 121.619 121.223 0.012 0.000 2.156 184 L HA -0.102 4.218 4.340 -0.034 0.000 0.208 184 L C 2.225 179.134 176.870 0.065 0.000 1.095 184 L CA 1.677 56.543 54.840 0.044 0.000 0.770 184 L CB -0.446 41.643 42.059 0.050 0.000 0.914 184 L HN 0.211 nan 8.230 nan 0.000 0.439 185 H N -0.718 118.387 119.070 0.059 0.000 2.353 185 H HA -0.123 4.412 4.556 -0.034 0.000 0.300 185 H C 2.145 177.510 175.328 0.062 0.000 1.090 185 H CA 2.199 58.340 56.048 0.156 0.000 1.327 185 H CB -0.068 29.862 29.762 0.281 0.000 1.383 185 H HN 0.340 nan 8.280 nan 0.000 0.508 186 I N -0.526 120.024 120.570 -0.033 0.000 2.163 186 I HA -0.298 3.851 4.170 -0.034 0.000 0.243 186 I C 2.315 178.191 176.117 -0.401 0.000 1.085 186 I CA 1.278 62.511 61.300 -0.112 0.000 1.347 186 I CB -0.365 37.709 38.000 0.124 0.000 1.044 186 I HN 0.176 nan 8.210 nan 0.000 0.408 187 V N 0.355 119.965 119.914 -0.506 0.000 2.287 187 V HA -0.365 3.735 4.120 -0.034 0.000 0.248 187 V C 2.492 178.355 176.094 -0.385 0.000 1.053 187 V CA 2.229 63.992 62.300 -0.894 0.000 1.027 187 V CB -0.743 30.776 31.823 -0.506 0.000 0.646 187 V HN 0.492 nan 8.190 nan 0.000 0.447 188 Q N -0.489 119.205 119.800 -0.176 0.000 2.030 188 Q HA -0.203 4.116 4.340 -0.034 0.000 0.204 188 Q C 2.253 178.207 176.000 -0.078 0.000 0.986 188 Q CA 2.598 58.370 55.803 -0.051 0.000 0.843 188 Q CB -0.199 28.536 28.738 -0.006 0.000 0.904 188 Q HN 0.496 nan 8.270 nan 0.000 0.420 189 V N -0.310 119.489 119.914 -0.191 0.000 2.261 189 V HA -0.252 3.847 4.120 -0.034 0.000 0.246 189 V C 2.292 178.356 176.094 -0.050 0.000 1.047 189 V CA 1.652 63.861 62.300 -0.151 0.000 1.015 189 V CB -0.475 31.205 31.823 -0.238 0.000 0.642 189 V HN 0.287 nan 8.190 nan 0.000 0.446 190 V N -1.014 118.877 119.914 -0.039 0.000 2.287 190 V HA -0.304 3.795 4.120 -0.034 0.000 0.248 190 V C 2.499 178.732 176.094 0.231 0.000 1.053 190 V CA 2.309 64.688 62.300 0.132 0.000 1.027 190 V CB -0.871 30.983 31.823 0.051 0.000 0.646 190 V HN 0.641 nan 8.190 nan 0.000 0.447 191 C N -0.572 118.850 119.300 0.203 0.000 2.440 191 C HA -0.094 4.345 4.460 -0.034 0.000 0.278 191 C C 2.772 177.919 174.990 0.261 0.000 1.295 191 C CA 0.677 59.880 59.018 0.309 0.000 1.738 191 C CB -0.882 27.119 27.740 0.435 0.000 1.987 191 C HN 0.530 nan 8.230 nan 0.000 0.492 192 K N 1.127 121.623 120.400 0.160 0.000 2.032 192 K HA -0.219 4.081 4.320 -0.034 0.000 0.209 192 K C 2.126 178.723 176.600 -0.005 0.000 1.048 192 K CA 1.718 58.048 56.287 0.071 0.000 0.927 192 K CB -0.148 32.359 32.500 0.011 0.000 0.712 192 K HN 0.269 nan 8.250 nan 0.000 0.441 193 K N -0.076 120.273 120.400 -0.085 0.000 2.057 193 K HA -0.134 4.166 4.320 -0.034 0.000 0.206 193 K C 1.265 177.628 176.600 -0.394 0.000 1.050 193 K CA 1.649 57.745 56.287 -0.317 0.000 0.935 193 K CB -0.038 32.144 32.500 -0.529 0.000 0.715 193 K HN 0.172 nan 8.250 nan 0.000 0.439 194 Y N -1.133 119.193 120.300 0.042 0.000 2.430 194 Y HA 0.345 4.884 4.550 -0.018 0.000 0.248 194 Y C 1.034 176.933 175.900 -0.002 0.000 1.108 194 Y CA -0.209 57.899 58.100 0.014 0.000 1.264 194 Y CB 0.946 39.403 38.460 -0.004 0.000 1.172 194 Y HN -0.117 nan 8.280 nan 0.000 0.520 195 R N -0.476 120.121 120.500 0.161 0.000 2.566 195 R HA 0.257 4.576 4.340 -0.034 0.000 0.388 195 R C 1.089 177.516 176.300 0.212 0.000 0.989 195 R CA 0.480 56.661 56.100 0.135 0.000 1.164 195 R CB 0.591 30.933 30.300 0.071 0.000 1.459 195 R HN 0.315 nan 8.270 nan 0.000 0.553 196 G N 1.959 110.854 108.800 0.158 0.000 2.244 196 G HA2 -0.333 3.606 3.960 -0.034 0.000 0.274 196 G HA3 -0.333 3.606 3.960 -0.034 0.000 0.274 196 G C -0.054 174.956 174.900 0.183 0.000 1.002 196 G CA 0.863 46.042 45.100 0.132 0.000 0.740 196 G HN 0.383 nan 8.290 nan 0.000 0.516 197 F N 2.226 122.234 119.950 0.096 0.000 2.420 197 F HA 0.655 5.165 4.527 -0.028 0.000 0.342 197 F C 0.653 176.487 175.800 0.057 0.000 1.113 197 F CA 0.104 58.166 58.000 0.103 0.000 1.059 197 F CB 1.635 40.768 39.000 0.221 0.000 1.128 197 F HN 0.239 nan 8.300 nan 0.000 0.475 198 T N 4.024 118.209 114.554 -0.615 0.000 2.907 198 T HA 0.562 4.892 4.350 -0.034 0.000 0.292 198 T C -0.261 173.950 174.700 -0.815 0.000 1.043 198 T CA -0.888 60.946 62.100 -0.443 0.000 1.003 198 T CB 1.376 70.121 68.868 -0.204 0.000 1.084 198 T HN 0.544 nan 8.240 nan 0.000 0.483 199 I N 2.998 123.352 120.570 -0.360 0.000 2.683 199 I HA 0.181 4.330 4.170 -0.034 0.000 0.286 199 I C -2.002 173.969 176.117 -0.244 0.000 1.175 199 I CA -1.586 59.540 61.300 -0.290 0.000 1.429 199 I CB 0.261 38.178 38.000 -0.138 0.000 1.371 199 I HN 0.463 nan 8.210 nan 0.000 0.569 200 P HA 0.033 nan 4.420 nan 0.000 0.272 200 P C 0.377 177.589 177.300 -0.147 0.000 1.223 200 P CA -0.251 62.577 63.100 -0.453 0.000 0.784 200 P CB 0.556 31.821 31.700 -0.724 0.000 0.923 201 E N 1.890 121.997 120.200 -0.154 0.000 2.118 201 E HA -0.207 4.122 4.350 -0.034 0.000 0.195 201 E C 1.920 178.536 176.600 0.026 0.000 0.992 201 E CA 1.762 58.057 56.400 -0.174 0.000 0.804 201 E CB -0.926 28.670 29.700 -0.173 0.000 0.741 201 E HN 0.527 nan 8.360 nan 0.000 0.458 202 A N 0.828 123.683 122.820 0.059 0.000 2.186 202 A HA -0.136 4.163 4.320 -0.034 0.000 0.219 202 A C 0.621 178.491 177.584 0.476 0.000 1.159 202 A CA 0.543 52.704 52.037 0.206 0.000 0.680 202 A CB -0.529 18.587 19.000 0.193 0.000 0.787 202 A HN 0.036 nan 8.150 nan 0.000 0.467 203 F N 0.784 120.819 119.950 0.142 0.000 2.573 203 F HA 0.284 4.789 4.527 -0.036 0.000 0.349 203 F C 1.278 177.192 175.800 0.190 0.000 1.213 203 F CA -1.163 56.914 58.000 0.128 0.000 1.300 203 F CB -0.195 38.849 39.000 0.074 0.000 1.661 203 F HN 0.158 nan 8.300 nan 0.000 0.616 204 R N 0.592 121.269 120.500 0.295 0.000 2.090 204 R HA -0.056 4.263 4.340 -0.034 0.000 0.228 204 R C 2.296 178.700 176.300 0.173 0.000 1.110 204 R CA 0.966 57.198 56.100 0.220 0.000 0.973 204 R CB -0.860 29.513 30.300 0.121 0.000 0.869 204 R HN 0.616 nan 8.270 nan 0.000 0.440 205 G N 1.223 110.089 108.800 0.111 0.000 2.459 205 G HA2 -0.237 3.703 3.960 -0.034 0.000 0.217 205 G HA3 -0.237 3.703 3.960 -0.034 0.000 0.217 205 G C 1.599 176.564 174.900 0.110 0.000 1.183 205 G CA 1.035 46.173 45.100 0.063 0.000 0.776 205 G HN 0.135 nan 8.290 nan 0.000 0.552 206 V N 0.673 120.656 119.914 0.115 0.000 2.282 206 V HA -0.267 3.832 4.120 -0.034 0.000 0.249 206 V C 2.605 178.755 176.094 0.092 0.000 1.057 206 V CA 2.201 64.573 62.300 0.119 0.000 1.032 206 V CB -0.713 31.160 31.823 0.082 0.000 0.645 206 V HN 0.458 nan 8.190 nan 0.000 0.447 207 H N -0.023 119.153 119.070 0.177 0.000 2.321 207 H HA -0.082 4.454 4.556 -0.034 0.000 0.300 207 H C 2.609 178.008 175.328 0.118 0.000 1.087 207 H CA 1.820 57.948 56.048 0.134 0.000 1.319 207 H CB -0.156 29.661 29.762 0.092 0.000 1.379 207 H HN 0.379 nan 8.280 nan 0.000 0.501 208 R N -0.170 120.461 120.500 0.218 0.000 2.080 208 R HA -0.205 4.115 4.340 -0.034 0.000 0.236 208 R C 2.332 178.708 176.300 0.127 0.000 1.137 208 R CA 1.661 57.838 56.100 0.129 0.000 0.943 208 R CB -0.661 29.685 30.300 0.076 0.000 0.846 208 R HN 0.292 nan 8.270 nan 0.000 0.431 209 Y N 1.752 122.056 120.300 0.007 0.000 2.102 209 Y HA -0.267 4.262 4.550 -0.035 0.000 0.280 209 Y C 1.988 177.902 175.900 0.023 0.000 1.178 209 Y CA 1.666 59.766 58.100 -0.001 0.000 1.146 209 Y CB -0.525 37.942 38.460 0.010 0.000 0.968 209 Y HN -0.005 nan 8.280 nan 0.000 0.504 210 L N -0.825 120.383 121.223 -0.025 0.000 2.056 210 L HA -0.206 4.113 4.340 -0.034 0.000 0.207 210 L C 2.857 179.820 176.870 0.156 0.000 1.078 210 L CA 1.585 56.385 54.840 -0.065 0.000 0.749 210 L CB -0.993 41.165 42.059 0.164 0.000 0.901 210 L HN 0.318 nan 8.230 nan 0.000 0.433 211 S N 0.407 116.233 115.700 0.208 0.000 2.359 211 S HA -0.217 4.233 4.470 -0.034 0.000 0.224 211 S C 1.805 176.483 174.600 0.130 0.000 1.035 211 S CA 1.746 60.068 58.200 0.204 0.000 1.018 211 S CB -0.355 62.929 63.200 0.140 0.000 0.876 211 S HN 0.451 nan 8.310 nan 0.000 0.448 212 N N 1.580 120.308 118.700 0.046 0.000 2.331 212 N HA 0.046 4.765 4.740 -0.034 0.000 0.180 212 N C 1.985 177.594 175.510 0.166 0.000 1.019 212 N CA 1.122 54.189 53.050 0.028 0.000 0.881 212 N CB -0.594 37.757 38.487 -0.226 0.000 0.972 212 N HN 0.616 nan 8.380 nan 0.000 0.435 213 A N 0.677 123.514 122.820 0.028 0.000 1.873 213 A HA -0.116 4.183 4.320 -0.034 0.000 0.215 213 A C 1.702 179.275 177.584 -0.018 0.000 1.186 213 A CA 0.963 52.872 52.037 -0.213 0.000 0.616 213 A CB -0.884 17.560 19.000 -0.928 0.000 0.823 213 A HN 0.235 nan 8.150 nan 0.000 0.442 214 Y N -0.004 120.409 120.300 0.188 0.000 2.403 214 Y HA -0.014 4.514 4.550 -0.036 0.000 0.291 214 Y C 2.682 178.634 175.900 0.088 0.000 1.143 214 Y CA 0.596 58.823 58.100 0.212 0.000 1.257 214 Y CB -0.373 38.173 38.460 0.144 0.000 0.984 214 Y HN 0.335 nan 8.280 nan 0.000 0.550 215 A N -0.382 122.550 122.820 0.188 0.000 2.119 215 A HA -0.016 4.283 4.320 -0.034 0.000 0.217 215 A C 1.128 178.750 177.584 0.064 0.000 1.153 215 A CA 0.469 52.572 52.037 0.111 0.000 0.692 215 A CB -0.115 18.943 19.000 0.096 0.000 0.799 215 A HN -0.018 nan 8.150 nan 0.000 0.458 216 R N 0.431 120.958 120.500 0.045 0.000 2.255 216 R HA 0.181 4.500 4.340 -0.034 0.000 0.326 216 R C 0.809 177.007 176.300 -0.170 0.000 0.986 216 R CA 0.170 56.239 56.100 -0.051 0.000 0.847 216 R CB 0.948 31.204 30.300 -0.073 0.000 1.111 216 R HN 0.761 nan 8.270 nan 0.000 0.452 217 E N 1.931 121.985 120.200 -0.245 0.000 2.265 217 E HA -0.199 4.130 4.350 -0.034 0.000 0.196 217 E C -0.000 176.057 176.600 -0.904 0.000 0.996 217 E CA 1.327 57.486 56.400 -0.401 0.000 0.832 217 E CB 0.219 29.796 29.700 -0.205 0.000 0.756 217 E HN 0.506 nan 8.360 nan 0.000 0.491 218 E N 0.173 119.759 120.200 -1.023 0.000 2.204 218 E HA -0.112 4.218 4.350 -0.034 0.000 0.194 218 E C 1.402 177.605 176.600 -0.661 0.000 0.989 218 E CA 1.233 56.874 56.400 -1.266 0.000 0.824 218 E CB -0.257 28.901 29.700 -0.903 0.000 0.756 218 E HN 0.406 nan 8.360 nan 0.000 0.477 219 F N 0.761 120.350 119.950 -0.603 0.000 2.164 219 F HA 0.222 4.727 4.527 -0.036 0.000 0.287 219 F C 2.127 177.654 175.800 -0.455 0.000 1.086 219 F CA 1.074 58.777 58.000 -0.495 0.000 1.249 219 F CB -0.760 37.951 39.000 -0.483 0.000 1.059 219 F HN -0.012 nan 8.300 nan 0.000 0.490 220 A N 0.023 122.508 122.820 -0.558 0.000 1.877 220 A HA -0.162 4.137 4.320 -0.034 0.000 0.216 220 A C 2.269 179.576 177.584 -0.462 0.000 1.186 220 A CA 2.168 53.865 52.037 -0.567 0.000 0.620 220 A CB -1.402 17.472 19.000 -0.210 0.000 0.822 220 A HN 0.446 nan 8.150 nan 0.000 0.443 221 S N -0.368 115.102 115.700 -0.384 0.000 2.469 221 S HA -0.090 4.360 4.470 -0.034 0.000 0.238 221 S C 1.711 176.137 174.600 -0.290 0.000 0.998 221 S CA 1.578 59.634 58.200 -0.241 0.000 0.957 221 S CB -0.458 62.699 63.200 -0.072 0.000 0.764 221 S HN 0.892 nan 8.310 nan 0.000 0.514 222 T N -2.118 112.139 114.554 -0.494 0.000 3.069 222 T HA 0.235 4.564 4.350 -0.034 0.000 0.252 222 T C 0.492 175.007 174.700 -0.309 0.000 1.053 222 T CA -0.363 61.423 62.100 -0.524 0.000 0.964 222 T CB -0.684 67.698 68.868 -0.809 0.000 1.005 222 T HN 0.187 nan 8.240 nan 0.000 0.532 223 C N 4.356 123.405 119.300 -0.419 0.000 2.632 223 C HA 0.435 4.874 4.460 -0.034 0.000 0.415 223 C C -1.732 173.174 174.990 -0.139 0.000 1.332 223 C CA -1.398 57.388 59.018 -0.387 0.000 1.874 223 C CB 0.161 27.488 27.740 -0.687 0.000 2.596 223 C HN 0.450 nan 8.230 nan 0.000 0.590 224 P HA 0.122 nan 4.420 nan 0.000 0.270 224 P C -0.426 176.912 177.300 0.064 0.000 1.223 224 P CA -0.017 63.114 63.100 0.052 0.000 0.785 224 P CB 0.396 32.156 31.700 0.100 0.000 0.923 225 D N 0.894 121.334 120.400 0.066 0.000 2.419 225 D HA -0.048 4.571 4.640 -0.034 0.000 0.236 225 D C 1.163 177.525 176.300 0.103 0.000 1.165 225 D CA 0.268 54.309 54.000 0.068 0.000 0.882 225 D CB 0.086 40.919 40.800 0.054 0.000 1.201 225 D HN 0.320 nan 8.370 nan 0.000 0.443 226 D N 0.824 121.282 120.400 0.096 0.000 2.123 226 D HA -0.173 4.447 4.640 -0.034 0.000 0.196 226 D C 1.635 177.983 176.300 0.081 0.000 0.992 226 D CA 0.963 55.015 54.000 0.087 0.000 0.833 226 D CB 0.017 40.843 40.800 0.043 0.000 0.954 226 D HN 0.556 nan 8.370 nan 0.000 0.455 227 E N 0.259 120.499 120.200 0.067 0.000 2.114 227 E HA -0.214 4.115 4.350 -0.034 0.000 0.199 227 E C 1.805 178.467 176.600 0.104 0.000 1.008 227 E CA 1.011 57.454 56.400 0.072 0.000 0.810 227 E CB 0.218 29.953 29.700 0.057 0.000 0.739 227 E HN 0.233 nan 8.360 nan 0.000 0.456 228 E N 0.204 120.468 120.200 0.108 0.000 2.072 228 E HA -0.152 4.178 4.350 -0.034 0.000 0.191 228 E C 2.251 178.949 176.600 0.165 0.000 0.985 228 E CA 0.726 57.199 56.400 0.121 0.000 0.801 228 E CB -0.175 29.589 29.700 0.106 0.000 0.750 228 E HN 0.436 nan 8.360 nan 0.000 0.452 229 I N 1.091 121.773 120.570 0.188 0.000 2.179 229 I HA -0.250 3.900 4.170 -0.034 0.000 0.242 229 I C 2.222 178.538 176.117 0.333 0.000 1.088 229 I CA 1.197 62.656 61.300 0.264 0.000 1.357 229 I CB -0.449 37.677 38.000 0.209 0.000 1.051 229 I HN 0.079 nan 8.210 nan 0.000 0.409 230 E N 1.069 121.421 120.200 0.254 0.000 2.085 230 E HA -0.207 4.122 4.350 -0.034 0.000 0.194 230 E C 2.347 179.176 176.600 0.382 0.000 0.994 230 E CA 1.151 57.748 56.400 0.328 0.000 0.801 230 E CB -0.131 29.661 29.700 0.153 0.000 0.743 230 E HN 0.462 nan 8.360 nan 0.000 0.453 231 L N 0.435 121.807 121.223 0.247 0.000 2.093 231 L HA -0.128 4.191 4.340 -0.034 0.000 0.208 231 L C 2.518 179.479 176.870 0.153 0.000 1.085 231 L CA 0.738 55.688 54.840 0.184 0.000 0.755 231 L CB -0.338 41.796 42.059 0.125 0.000 0.904 231 L HN 0.151 nan 8.230 nan 0.000 0.435 232 A N -0.891 122.032 122.820 0.172 0.000 1.978 232 A HA -0.234 4.066 4.320 -0.034 0.000 0.220 232 A C 1.756 179.304 177.584 -0.060 0.000 1.170 232 A CA 1.599 53.678 52.037 0.071 0.000 0.636 232 A CB -0.597 18.472 19.000 0.116 0.000 0.810 232 A HN 0.477 nan 8.150 nan 0.000 0.448 233 Y N -1.222 119.121 120.300 0.072 0.000 2.458 233 Y HA 0.161 4.697 4.550 -0.025 0.000 0.256 233 Y C 1.993 177.757 175.900 -0.226 0.000 1.159 233 Y CA 0.323 58.401 58.100 -0.037 0.000 1.261 233 Y CB 0.166 38.645 38.460 0.032 0.000 1.119 233 Y HN 0.494 nan 8.280 nan 0.000 0.524 234 E N 0.721 120.921 120.200 0.001 0.000 2.097 234 E HA -0.339 3.990 4.350 -0.034 0.000 0.196 234 E C 2.022 178.530 176.600 -0.154 0.000 1.000 234 E CA 1.804 58.160 56.400 -0.073 0.000 0.804 234 E CB 0.077 29.839 29.700 0.102 0.000 0.740 234 E HN 0.557 nan 8.360 nan 0.000 0.454 235 Q N -0.197 119.541 119.800 -0.102 0.000 2.049 235 Q HA -0.124 4.195 4.340 -0.034 0.000 0.198 235 Q C 2.383 178.307 176.000 -0.127 0.000 0.971 235 Q CA 1.791 57.538 55.803 -0.094 0.000 0.833 235 Q CB 0.160 28.856 28.738 -0.069 0.000 0.896 235 Q HN 0.398 nan 8.270 nan 0.000 0.434 236 V N -2.257 117.568 119.914 -0.147 0.000 2.548 236 V HA 0.015 4.114 4.120 -0.034 0.000 0.249 236 V C 1.931 177.911 176.094 -0.190 0.000 1.055 236 V CA 1.542 63.755 62.300 -0.145 0.000 1.065 236 V CB -0.851 30.894 31.823 -0.130 0.000 0.681 236 V HN 0.319 nan 8.190 nan 0.000 0.462 237 A N 1.747 124.391 122.820 -0.294 0.000 2.021 237 A HA 0.008 4.307 4.320 -0.034 0.000 0.216 237 A C 2.249 179.633 177.584 -0.333 0.000 1.163 237 A CA 1.205 52.990 52.037 -0.420 0.000 0.676 237 A CB -0.404 18.070 19.000 -0.876 0.000 0.818 237 A HN 0.777 nan 8.150 nan 0.000 0.453 238 K N -0.314 119.923 120.400 -0.272 0.000 2.486 238 K HA 0.321 4.621 4.320 -0.034 0.000 0.194 238 K C 1.629 178.188 176.600 -0.067 0.000 1.033 238 K CA 0.909 57.133 56.287 -0.106 0.000 1.004 238 K CB -0.223 32.246 32.500 -0.051 0.000 0.798 238 K HN 0.192 nan 8.250 nan 0.000 0.495 239 A N 1.661 124.424 122.820 -0.095 0.000 1.930 239 A HA -0.020 4.279 4.320 -0.034 0.000 0.217 239 A C 1.064 178.613 177.584 -0.058 0.000 1.175 239 A CA 0.399 52.394 52.037 -0.071 0.000 0.627 239 A CB -0.328 18.623 19.000 -0.081 0.000 0.815 239 A HN 0.380 nan 8.150 nan 0.000 0.443 240 L N 1.761 122.940 121.223 -0.073 0.000 2.530 240 L HA 0.138 4.458 4.340 -0.034 0.000 0.273 240 L C 0.032 176.886 176.870 -0.027 0.000 1.141 240 L CA 0.115 54.921 54.840 -0.057 0.000 0.905 240 L CB -0.005 42.004 42.059 -0.084 0.000 1.202 240 L HN 0.143 nan 8.230 nan 0.000 0.473 241 K N 0.000 120.389 120.400 -0.018 0.000 2.780 241 K HA 0.000 4.299 4.320 -0.034 0.000 0.191 241 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 241 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543