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 3a58_1_B DATA FIRST_RESID 8 DATA SEQUENCE SIRRKLVIVG DGACGKTCLL IVNSKGQFPE VYVPTVFENY VADVEVDGRR DATA SEQUENCE VELALWDTAG QEDYDRLRPL SYPDSNVVLI CFSIDLPDSL ENVQEKWIAE DATA SEQUENCE VLHFCQGVPI ILVGCKVDLR NDPQTIEQLR QEGQQPVTSQ EGQSVADQIG DATA SEQUENCE ATGYYECSAK TGYGVREVFE AATRASLM 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.612 174.600 0.019 0.000 1.055 8 S CA 0.000 58.209 58.200 0.015 0.000 1.107 8 S CB 0.000 63.209 63.200 0.016 0.000 0.593 9 I N 0.757 121.341 120.570 0.022 0.000 2.412 9 I HA 0.536 4.706 4.170 0.000 0.000 0.296 9 I C 0.340 176.478 176.117 0.034 0.000 0.987 9 I CA -0.838 60.478 61.300 0.026 0.000 1.180 9 I CB 1.439 39.454 38.000 0.025 0.000 1.340 9 I HN 0.464 nan 8.210 nan 0.000 0.455 10 R N 5.631 126.155 120.500 0.040 0.000 2.221 10 R HA 0.501 4.841 4.340 0.000 0.000 0.327 10 R C -0.670 175.666 176.300 0.059 0.000 1.033 10 R CA -0.763 55.369 56.100 0.053 0.000 0.887 10 R CB 1.020 31.355 30.300 0.058 0.000 1.057 10 R HN 0.481 nan 8.270 nan 0.000 0.455 11 R N 2.139 122.682 120.500 0.072 0.000 2.803 11 R HA 0.355 4.695 4.340 0.000 0.000 0.276 11 R C -0.610 175.753 176.300 0.105 0.000 0.978 11 R CA -0.925 55.219 56.100 0.072 0.000 0.939 11 R CB 2.119 32.457 30.300 0.064 0.000 1.179 11 R HN 0.438 nan 8.270 nan 0.000 0.472 12 K N 2.346 122.798 120.400 0.086 0.000 2.274 12 K HA 0.440 4.760 4.320 0.000 0.000 0.262 12 K C -1.075 175.572 176.600 0.079 0.000 0.961 12 K CA -0.544 55.805 56.287 0.104 0.000 0.833 12 K CB 1.317 33.806 32.500 -0.018 0.000 1.102 12 K HN 0.523 nan 8.250 nan 0.000 0.436 13 L N 5.093 126.417 121.223 0.167 0.000 2.341 13 L HA 0.544 4.884 4.340 0.000 0.000 0.278 13 L C -1.442 175.541 176.870 0.189 0.000 1.005 13 L CA -0.874 54.060 54.840 0.157 0.000 0.818 13 L CB 1.715 43.893 42.059 0.198 0.000 1.259 13 L HN 0.416 nan 8.230 nan 0.000 0.418 14 V N 6.141 126.128 119.914 0.122 0.000 2.555 14 V HA 0.496 4.616 4.120 0.000 0.000 0.302 14 V C -0.301 175.868 176.094 0.124 0.000 1.038 14 V CA -0.533 61.846 62.300 0.132 0.000 0.887 14 V CB 1.885 33.756 31.823 0.079 0.000 0.991 14 V HN 0.679 nan 8.190 nan 0.000 0.434 15 I N 5.819 126.458 120.570 0.116 0.000 2.466 15 I HA 0.779 4.949 4.170 0.000 0.000 0.289 15 I C -0.654 175.458 176.117 -0.009 0.000 1.026 15 I CA -0.519 60.815 61.300 0.058 0.000 1.078 15 I CB 1.653 39.700 38.000 0.078 0.000 1.249 15 I HN 0.610 nan 8.210 nan 0.000 0.429 16 V N 3.924 123.776 119.914 -0.105 0.000 3.158 16 V HA 1.131 5.251 4.120 0.000 0.000 0.311 16 V C -0.250 175.444 176.094 -0.667 0.000 1.181 16 V CA -0.038 62.074 62.300 -0.313 0.000 1.054 16 V CB 1.280 32.974 31.823 -0.215 0.000 1.085 16 V HN 1.160 nan 8.190 nan 0.000 0.446 17 G N 0.109 108.128 108.800 -1.303 0.000 2.333 17 G HA2 0.307 4.267 3.960 0.000 0.000 0.330 17 G HA3 0.307 4.267 3.960 0.000 0.000 0.330 17 G C -1.522 173.190 174.900 -0.313 0.000 1.465 17 G CA -0.483 43.862 45.100 -1.259 0.000 0.996 17 G HN 1.053 nan 8.290 nan 0.000 0.655 18 D N -0.201 120.323 120.400 0.207 0.000 2.515 18 D HA 0.395 5.035 4.640 0.000 0.000 0.230 18 D C 1.341 177.778 176.300 0.227 0.000 1.181 18 D CA 1.640 55.888 54.000 0.413 0.000 0.875 18 D CB 0.472 41.472 40.800 0.333 0.000 1.213 18 D HN 0.845 nan 8.370 nan 0.000 0.478 19 G N 0.271 109.216 108.800 0.241 0.000 2.365 19 G HA2 0.383 4.343 3.960 0.000 0.000 0.249 19 G HA3 0.383 4.343 3.960 0.000 0.000 0.249 19 G C 0.696 175.638 174.900 0.070 0.000 1.288 19 G CA 0.088 45.306 45.100 0.195 0.000 0.887 19 G HN 0.988 nan 8.290 nan 0.000 0.524 20 A N 0.155 122.959 122.820 -0.025 0.000 2.952 20 A HA -0.272 4.048 4.320 0.000 0.000 0.252 20 A C 1.871 179.357 177.584 -0.163 0.000 1.323 20 A CA 1.688 53.522 52.037 -0.338 0.000 0.957 20 A CB -2.254 16.363 19.000 -0.639 0.000 1.130 20 A HN 2.243 nan 8.150 nan 0.000 0.799 21 C N -2.584 116.687 119.300 -0.048 0.000 2.562 21 C HA 0.553 5.013 4.460 0.000 0.000 0.266 21 C C 2.110 177.074 174.990 -0.044 0.000 1.382 21 C CA 0.646 59.645 59.018 -0.031 0.000 1.742 21 C CB -0.806 26.937 27.740 0.005 0.000 1.812 21 C HN 2.596 nan 8.230 nan 0.000 0.559 22 G N 0.643 109.426 108.800 -0.029 0.000 2.159 22 G HA2 -0.188 3.772 3.960 0.000 0.000 0.170 22 G HA3 -0.188 3.772 3.960 0.000 0.000 0.170 22 G C 0.794 175.712 174.900 0.030 0.000 1.007 22 G CA 0.259 45.365 45.100 0.011 0.000 0.672 22 G HN 0.511 nan 8.290 nan 0.000 0.507 23 K N -0.096 120.318 120.400 0.023 0.000 2.020 23 K HA -0.108 4.212 4.320 0.000 0.000 0.212 23 K C 2.573 179.216 176.600 0.072 0.000 1.050 23 K CA 2.059 58.370 56.287 0.040 0.000 0.929 23 K CB -0.366 32.153 32.500 0.033 0.000 0.714 23 K HN 0.340 nan 8.250 nan 0.000 0.443 24 T N 0.967 115.569 114.554 0.080 0.000 2.708 24 T HA -0.162 4.188 4.350 0.000 0.000 0.266 24 T C 2.187 176.904 174.700 0.028 0.000 1.037 24 T CA 1.330 63.469 62.100 0.064 0.000 1.146 24 T CB -0.461 68.460 68.868 0.088 0.000 0.865 24 T HN 0.308 nan 8.240 nan 0.000 0.435 25 C N 1.143 120.477 119.300 0.057 0.000 2.413 25 C HA -0.006 4.454 4.460 0.000 0.000 0.277 25 C C 2.609 177.664 174.990 0.107 0.000 1.265 25 C CA 0.167 59.237 59.018 0.087 0.000 1.752 25 C CB -1.442 26.413 27.740 0.192 0.000 1.998 25 C HN 0.473 nan 8.230 nan 0.000 0.489 26 L N 0.770 122.059 121.223 0.109 0.000 2.012 26 L HA -0.131 4.209 4.340 0.000 0.000 0.210 26 L C 2.318 179.274 176.870 0.143 0.000 1.073 26 L CA 1.907 56.836 54.840 0.148 0.000 0.748 26 L CB -0.854 41.294 42.059 0.148 0.000 0.891 26 L HN 0.306 nan 8.230 nan 0.000 0.431 27 L N -1.146 120.117 121.223 0.066 0.000 2.017 27 L HA -0.239 4.102 4.340 0.000 0.000 0.208 27 L C 2.506 179.227 176.870 -0.249 0.000 1.073 27 L CA 1.572 56.340 54.840 -0.120 0.000 0.745 27 L CB -0.490 41.455 42.059 -0.189 0.000 0.894 27 L HN 0.280 nan 8.230 nan 0.000 0.432 28 I N -0.945 119.510 120.570 -0.191 0.000 2.099 28 I HA -0.296 3.874 4.170 0.000 0.000 0.239 28 I C 2.505 178.556 176.117 -0.111 0.000 1.066 28 I CA 1.311 62.505 61.300 -0.176 0.000 1.324 28 I CB -0.475 37.463 38.000 -0.103 0.000 1.037 28 I HN -0.010 nan 8.210 nan 0.000 0.401 29 V N 1.583 121.482 119.914 -0.025 0.000 2.332 29 V HA -0.328 3.792 4.120 0.000 0.000 0.248 29 V C 2.348 178.408 176.094 -0.057 0.000 1.055 29 V CA 2.323 64.626 62.300 0.005 0.000 1.038 29 V CB -0.994 30.877 31.823 0.080 0.000 0.651 29 V HN 0.564 nan 8.190 nan 0.000 0.450 30 N N 0.399 119.031 118.700 -0.112 0.000 2.028 30 N HA -0.170 4.570 4.740 0.000 0.000 0.194 30 N C 1.840 177.196 175.510 -0.256 0.000 1.050 30 N CA 2.176 55.094 53.050 -0.219 0.000 0.848 30 N CB -0.177 37.986 38.487 -0.541 0.000 1.038 30 N HN 0.441 nan 8.380 nan 0.000 0.423 31 S N 0.076 115.590 115.700 -0.311 0.000 2.469 31 S HA -0.006 4.464 4.470 0.000 0.000 0.238 31 S C 0.999 175.506 174.600 -0.155 0.000 0.998 31 S CA 0.968 59.019 58.200 -0.249 0.000 0.957 31 S CB 0.205 63.240 63.200 -0.274 0.000 0.764 31 S HN 0.365 nan 8.310 nan 0.000 0.514 32 K N -1.992 118.333 120.400 -0.125 0.000 2.960 32 K HA 0.364 4.684 4.320 0.000 0.000 0.286 32 K C 0.544 177.112 176.600 -0.054 0.000 2.705 32 K CA 0.776 57.015 56.287 -0.080 0.000 1.481 32 K CB -0.039 32.418 32.500 -0.072 0.000 2.944 32 K HN 0.278 nan 8.250 nan 0.000 0.340 33 G N 0.367 109.142 108.800 -0.042 0.000 2.356 33 G HA2 0.304 4.264 3.960 0.000 0.000 0.281 33 G HA3 0.304 4.264 3.960 0.000 0.000 0.281 33 G C -1.645 173.261 174.900 0.010 0.000 1.246 33 G CA 0.103 45.198 45.100 -0.008 0.000 0.889 33 G HN 0.161 nan 8.290 nan 0.000 0.486 34 Q N -1.091 118.733 119.800 0.039 0.000 2.389 34 Q HA -0.190 4.150 4.340 0.000 0.000 0.320 34 Q C -1.402 174.649 176.000 0.086 0.000 1.284 34 Q CA 0.215 56.049 55.803 0.051 0.000 0.829 34 Q CB -1.029 27.713 28.738 0.008 0.000 0.948 34 Q HN 1.306 nan 8.270 nan 0.000 0.310 35 F N 7.241 127.183 119.950 -0.012 0.000 2.471 35 F HA 0.461 4.988 4.527 0.000 0.000 0.365 35 F C -1.899 173.901 175.800 0.000 0.000 1.095 35 F CA -1.942 56.054 58.000 -0.007 0.000 1.174 35 F CB 0.781 39.779 39.000 -0.002 0.000 1.105 35 F HN 0.245 nan 8.300 nan 0.000 0.535 36 P HA 0.165 nan 4.420 nan 0.000 0.282 36 P C -0.581 176.223 177.300 -0.826 0.000 1.262 36 P CA -0.092 62.691 63.100 -0.529 0.000 0.773 36 P CB 1.009 32.517 31.700 -0.320 0.000 0.879 37 E N 1.824 121.762 120.200 -0.436 0.000 2.102 37 E HA -0.020 4.330 4.350 0.000 0.000 0.190 37 E C 0.584 177.108 176.600 -0.128 0.000 0.971 37 E CA 0.347 56.587 56.400 -0.267 0.000 0.821 37 E CB -1.096 28.561 29.700 -0.071 0.000 0.777 37 E HN 0.292 nan 8.360 nan 0.000 0.460 38 V N 0.291 120.154 119.914 -0.084 0.000 2.555 38 V HA 0.175 4.295 4.120 0.000 0.000 0.286 38 V C -0.237 175.886 176.094 0.048 0.000 1.044 38 V CA -1.113 61.183 62.300 -0.006 0.000 1.026 38 V CB 0.010 31.824 31.823 -0.015 0.000 0.981 38 V HN 0.146 nan 8.190 nan 0.000 0.480 39 Y N 5.064 125.334 120.300 -0.050 0.000 2.436 39 Y HA 0.555 5.105 4.550 0.000 0.000 0.336 39 Y C -0.152 175.739 175.900 -0.015 0.000 1.049 39 Y CA -1.070 57.011 58.100 -0.030 0.000 1.294 39 Y CB 0.968 39.426 38.460 -0.003 0.000 1.179 39 Y HN 0.554 nan 8.280 nan 0.000 0.520 40 V N 9.579 129.436 119.914 -0.096 0.000 2.385 40 V HA 0.275 4.395 4.120 0.000 0.000 0.277 40 V C -2.169 173.781 176.094 -0.239 0.000 1.012 40 V CA -1.856 60.298 62.300 -0.243 0.000 0.832 40 V CB 0.958 32.726 31.823 -0.091 0.000 1.028 40 V HN 0.745 nan 8.190 nan 0.000 0.436 41 P HA 0.079 nan 4.420 nan 0.000 0.263 41 P C 0.147 177.470 177.300 0.039 0.000 1.175 41 P CA 0.610 63.639 63.100 -0.118 0.000 0.761 41 P CB 0.338 31.988 31.700 -0.083 0.000 0.794 42 T N 1.845 116.475 114.554 0.127 0.000 2.882 42 T HA 0.230 4.580 4.350 0.000 0.000 0.287 42 T C 1.365 176.070 174.700 0.008 0.000 0.992 42 T CA -0.539 61.588 62.100 0.045 0.000 1.076 42 T CB 1.109 70.032 68.868 0.092 0.000 0.961 42 T HN -0.006 nan 8.240 nan 0.000 0.490 43 V N 1.894 121.689 119.914 -0.198 0.000 2.599 43 V HA 0.419 4.539 4.120 0.000 0.000 0.237 43 V C -0.109 175.982 176.094 -0.004 0.000 1.081 43 V CA 0.563 62.678 62.300 -0.308 0.000 1.107 43 V CB -0.330 31.171 31.823 -0.537 0.000 0.808 43 V HN 0.940 nan 8.190 nan 0.000 0.486 44 F N -0.445 119.433 119.950 -0.120 0.000 2.680 44 F HA 0.796 5.323 4.527 0.000 0.000 0.315 44 F C -1.346 174.365 175.800 -0.149 0.000 1.099 44 F CA -1.003 56.942 58.000 -0.092 0.000 1.033 44 F CB 1.259 40.209 39.000 -0.083 0.000 1.285 44 F HN 0.037 nan 8.300 nan 0.000 0.457 45 E N 2.170 122.336 120.200 -0.056 0.000 2.354 45 E HA 0.504 4.854 4.350 0.000 0.000 0.283 45 E C -2.158 174.185 176.600 -0.429 0.000 0.938 45 E CA -0.581 55.630 56.400 -0.315 0.000 0.777 45 E CB 1.636 31.110 29.700 -0.376 0.000 1.222 45 E HN 0.652 nan 8.360 nan 0.000 0.423 46 N N 2.093 120.420 118.700 -0.622 0.000 2.405 46 N HA 0.519 5.259 4.740 0.000 0.000 0.299 46 N C -1.462 173.605 175.510 -0.738 0.000 1.075 46 N CA -0.267 52.386 53.050 -0.661 0.000 0.884 46 N CB 0.805 38.835 38.487 -0.761 0.000 1.194 46 N HN 0.357 nan 8.380 nan 0.000 0.491 47 Y N -0.842 119.353 120.300 -0.175 0.000 2.609 47 Y HA 0.655 5.205 4.550 0.000 0.000 0.342 47 Y C -0.498 175.353 175.900 -0.080 0.000 1.058 47 Y CA -0.990 57.045 58.100 -0.109 0.000 1.055 47 Y CB 1.628 40.041 38.460 -0.078 0.000 1.292 47 Y HN 0.049 nan 8.280 nan 0.000 0.476 48 V N 1.594 121.575 119.914 0.113 0.000 2.524 48 V HA 0.828 4.948 4.120 0.000 0.000 0.297 48 V C -0.836 175.277 176.094 0.031 0.000 1.035 48 V CA -0.772 61.564 62.300 0.060 0.000 0.867 48 V CB 1.325 33.166 31.823 0.029 0.000 1.004 48 V HN 0.866 nan 8.190 nan 0.000 0.426 49 A N 3.091 125.918 122.820 0.012 0.000 2.365 49 A HA 0.809 5.129 4.320 0.000 0.000 0.318 49 A C -0.947 176.626 177.584 -0.017 0.000 1.091 49 A CA -0.629 51.388 52.037 -0.034 0.000 0.763 49 A CB 1.165 20.101 19.000 -0.108 0.000 1.248 49 A HN 0.693 nan 8.150 nan 0.000 0.442 50 D N 2.176 122.562 120.400 -0.023 0.000 2.428 50 D HA 0.388 5.028 4.640 0.000 0.000 0.221 50 D C -0.211 176.077 176.300 -0.019 0.000 1.123 50 D CA 0.264 54.258 54.000 -0.010 0.000 0.869 50 D CB 1.386 42.182 40.800 -0.007 0.000 1.032 50 D HN 0.182 nan 8.370 nan 0.000 0.506 51 V N 2.335 122.244 119.914 -0.008 0.000 2.743 51 V HA 0.211 4.331 4.120 0.000 0.000 0.301 51 V C 0.558 176.653 176.094 0.003 0.000 1.057 51 V CA -0.567 61.730 62.300 -0.007 0.000 1.006 51 V CB 2.046 33.877 31.823 0.014 0.000 1.024 51 V HN 0.304 nan 8.190 nan 0.000 0.473 52 E N 2.881 123.081 120.200 -0.000 0.000 2.145 52 E HA 0.517 4.867 4.350 0.000 0.000 0.262 52 E C -1.179 175.423 176.600 0.004 0.000 0.883 52 E CA -0.236 56.165 56.400 0.002 0.000 0.748 52 E CB 1.881 31.579 29.700 -0.003 0.000 1.140 52 E HN 0.590 nan 8.360 nan 0.000 0.417 53 V N -0.277 119.641 119.914 0.007 0.000 2.612 53 V HA 0.406 4.526 4.120 0.000 0.000 0.301 53 V C -0.555 175.543 176.094 0.007 0.000 1.059 53 V CA -1.067 61.237 62.300 0.006 0.000 0.886 53 V CB 1.779 33.607 31.823 0.008 0.000 1.007 53 V HN 0.564 nan 8.190 nan 0.000 0.426 54 D N 3.416 123.819 120.400 0.005 0.000 2.723 54 D HA -0.165 4.475 4.640 0.000 0.000 0.236 54 D C 1.404 177.708 176.300 0.006 0.000 1.138 54 D CA 2.171 56.174 54.000 0.006 0.000 0.676 54 D CB -1.388 39.417 40.800 0.008 0.000 1.069 54 D HN 2.070 nan 8.370 nan 0.000 0.430 55 G N -0.557 108.246 108.800 0.005 0.000 2.284 55 G HA2 -0.415 3.546 3.960 0.000 0.000 0.261 55 G HA3 -0.415 3.546 3.960 0.000 0.000 0.261 55 G C 0.434 175.338 174.900 0.006 0.000 0.997 55 G CA 0.513 45.616 45.100 0.005 0.000 0.621 55 G HN 0.546 nan 8.290 nan 0.000 0.534 56 R N 1.428 121.932 120.500 0.008 0.000 2.265 56 R HA 0.382 4.722 4.340 0.000 0.000 0.314 56 R C 0.718 177.024 176.300 0.010 0.000 1.053 56 R CA -0.586 55.520 56.100 0.010 0.000 0.931 56 R CB 0.531 30.838 30.300 0.012 0.000 1.024 56 R HN 0.492 nan 8.270 nan 0.000 0.457 57 R N 2.265 122.771 120.500 0.010 0.000 2.254 57 R HA 0.294 4.634 4.340 0.000 0.000 0.318 57 R C -0.412 175.897 176.300 0.015 0.000 1.031 57 R CA -0.507 55.599 56.100 0.010 0.000 0.905 57 R CB 0.761 31.066 30.300 0.007 0.000 1.050 57 R HN 0.334 nan 8.270 nan 0.000 0.456 58 V N -0.927 118.998 119.914 0.018 0.000 2.735 58 V HA 0.430 4.550 4.120 0.000 0.000 0.310 58 V C -0.255 175.856 176.094 0.028 0.000 1.061 58 V CA -1.147 61.168 62.300 0.026 0.000 0.913 58 V CB 1.973 33.816 31.823 0.033 0.000 1.005 58 V HN 0.897 nan 8.190 nan 0.000 0.428 59 E N 2.728 122.949 120.200 0.035 0.000 1.986 59 E HA 0.396 4.746 4.350 0.000 0.000 0.264 59 E C -1.019 175.618 176.600 0.060 0.000 1.023 59 E CA -0.690 55.733 56.400 0.040 0.000 0.834 59 E CB 1.081 30.805 29.700 0.039 0.000 1.111 59 E HN 0.726 nan 8.360 nan 0.000 0.417 60 L N 4.167 125.426 121.223 0.061 0.000 2.283 60 L HA 0.350 4.690 4.340 0.000 0.000 0.287 60 L C -0.381 176.562 176.870 0.122 0.000 1.073 60 L CA 0.036 54.932 54.840 0.093 0.000 0.822 60 L CB 0.639 42.750 42.059 0.086 0.000 1.186 60 L HN 0.512 nan 8.230 nan 0.000 0.436 61 A N 6.734 129.661 122.820 0.177 0.000 2.362 61 A HA 0.569 4.890 4.320 0.000 0.000 0.276 61 A C -0.600 177.187 177.584 0.338 0.000 1.153 61 A CA -0.385 51.796 52.037 0.240 0.000 0.813 61 A CB -0.098 19.119 19.000 0.363 0.000 1.081 61 A HN 0.711 nan 8.150 nan 0.000 0.507 62 L N 2.595 123.982 121.223 0.273 0.000 2.294 62 L HA 0.329 4.669 4.340 0.000 0.000 0.283 62 L C -1.250 175.809 176.870 0.316 0.000 1.015 62 L CA -0.288 54.751 54.840 0.332 0.000 0.831 62 L CB 1.009 43.223 42.059 0.258 0.000 1.217 62 L HN 0.761 nan 8.230 nan 0.000 0.420 63 W N 2.647 124.018 121.300 0.118 0.000 2.316 63 W HA 0.266 4.926 4.660 0.000 0.000 0.339 63 W C 0.381 176.954 176.519 0.090 0.000 1.002 63 W CA -0.621 56.771 57.345 0.078 0.000 1.465 63 W CB 0.356 29.833 29.460 0.028 0.000 1.300 63 W HN 0.334 nan 8.180 nan 0.000 0.378 64 D N 1.851 122.407 120.400 0.260 0.000 2.345 64 D HA 0.253 4.893 4.640 0.000 0.000 0.247 64 D C 0.504 176.911 176.300 0.178 0.000 1.108 64 D CA 0.489 54.626 54.000 0.227 0.000 0.894 64 D CB 1.219 42.194 40.800 0.293 0.000 1.203 64 D HN 0.322 nan 8.370 nan 0.000 0.430 65 T N -0.539 114.099 114.554 0.139 0.000 2.773 65 T HA 0.781 5.131 4.350 0.000 0.000 0.278 65 T C -0.539 174.251 174.700 0.149 0.000 1.011 65 T CA -0.962 61.214 62.100 0.126 0.000 1.014 65 T CB 1.120 70.014 68.868 0.044 0.000 1.293 65 T HN 0.332 nan 8.240 nan 0.000 0.554 66 A N -0.344 122.589 122.820 0.187 0.000 2.290 66 A HA 0.696 5.016 4.320 0.000 0.000 0.310 66 A C 1.201 178.963 177.584 0.298 0.000 1.202 66 A CA -0.256 51.939 52.037 0.263 0.000 0.837 66 A CB 0.389 19.599 19.000 0.349 0.000 1.139 66 A HN 1.206 nan 8.150 nan 0.000 0.509 67 G N 0.706 109.682 108.800 0.294 0.000 2.719 67 G HA2 0.083 4.043 3.960 0.000 0.000 0.211 67 G HA3 0.083 4.043 3.960 0.000 0.000 0.211 67 G C 0.491 175.576 174.900 0.309 0.000 1.140 67 G CA -0.034 45.265 45.100 0.332 0.000 0.790 67 G HN 0.657 nan 8.290 nan 0.000 0.529 68 Q N 0.639 120.587 119.800 0.245 0.000 2.311 68 Q HA 0.090 4.430 4.340 0.000 0.000 0.272 68 Q C 0.904 176.935 176.000 0.052 0.000 1.012 68 Q CA -0.024 55.839 55.803 0.101 0.000 0.891 68 Q CB 1.666 30.361 28.738 -0.072 0.000 1.201 68 Q HN 0.372 nan 8.270 nan 0.000 0.391 69 E N 2.095 122.305 120.200 0.018 0.000 2.118 69 E HA -0.202 4.148 4.350 0.000 0.000 0.195 69 E C 0.490 177.072 176.600 -0.030 0.000 0.992 69 E CA 1.348 57.752 56.400 0.006 0.000 0.804 69 E CB 0.254 29.948 29.700 -0.009 0.000 0.741 69 E HN 0.513 nan 8.360 nan 0.000 0.458 70 D N -1.169 119.140 120.400 -0.151 0.000 2.384 70 D HA -0.138 4.502 4.640 0.000 0.000 0.222 70 D C 0.178 176.436 176.300 -0.069 0.000 0.976 70 D CA 0.759 54.642 54.000 -0.195 0.000 0.915 70 D CB 0.100 40.679 40.800 -0.368 0.000 0.896 70 D HN 0.385 nan 8.370 nan 0.000 0.523 71 Y N -0.220 120.123 120.300 0.072 0.000 2.588 71 Y HA 0.154 4.704 4.550 0.000 0.000 0.247 71 Y C 1.427 177.376 175.900 0.082 0.000 1.157 71 Y CA -1.132 57.015 58.100 0.078 0.000 1.215 71 Y CB 0.153 38.667 38.460 0.091 0.000 1.245 71 Y HN -0.185 nan 8.280 nan 0.000 0.534 72 D N 1.128 121.647 120.400 0.198 0.000 2.192 72 D HA -0.315 4.325 4.640 0.000 0.000 0.189 72 D C 2.179 178.546 176.300 0.112 0.000 1.007 72 D CA 1.845 55.931 54.000 0.142 0.000 0.859 72 D CB -0.170 40.681 40.800 0.085 0.000 0.936 72 D HN 0.362 nan 8.370 nan 0.000 0.447 73 R N 0.401 120.963 120.500 0.104 0.000 2.224 73 R HA -0.234 4.106 4.340 0.000 0.000 0.255 73 R C 2.110 178.431 176.300 0.035 0.000 1.130 73 R CA 1.647 57.790 56.100 0.071 0.000 0.957 73 R CB -0.354 29.994 30.300 0.081 0.000 0.907 73 R HN 0.188 nan 8.270 nan 0.000 0.446 74 L N 0.552 121.801 121.223 0.043 0.000 2.313 74 L HA -0.002 4.338 4.340 0.000 0.000 0.214 74 L C 2.542 179.365 176.870 -0.079 0.000 1.119 74 L CA 1.172 55.996 54.840 -0.027 0.000 0.809 74 L CB -1.119 40.934 42.059 -0.010 0.000 0.933 74 L HN 0.328 nan 8.230 nan 0.000 0.449 75 R N 0.513 120.984 120.500 -0.049 0.000 2.136 75 R HA -0.222 4.118 4.340 0.000 0.000 0.242 75 R C -0.199 175.893 176.300 -0.347 0.000 1.131 75 R CA 2.123 58.126 56.100 -0.162 0.000 0.937 75 R CB -1.539 28.727 30.300 -0.058 0.000 0.863 75 R HN 0.281 nan 8.270 nan 0.000 0.435 76 P HA -0.175 nan 4.420 nan 0.000 0.218 76 P C 1.000 178.141 177.300 -0.265 0.000 1.146 76 P CA 1.295 64.073 63.100 -0.536 0.000 0.820 76 P CB -0.080 31.328 31.700 -0.486 0.000 0.778 77 L N -1.982 119.129 121.223 -0.188 0.000 2.291 77 L HA -0.069 4.272 4.340 0.000 0.000 0.214 77 L C 2.106 178.932 176.870 -0.073 0.000 1.120 77 L CA 1.116 55.889 54.840 -0.111 0.000 0.799 77 L CB -0.485 41.493 42.059 -0.134 0.000 0.925 77 L HN -0.010 nan 8.230 nan 0.000 0.446 78 S N -1.723 113.894 115.700 -0.139 0.000 2.458 78 S HA -0.031 4.439 4.470 0.000 0.000 0.223 78 S C 1.741 176.148 174.600 -0.320 0.000 1.019 78 S CA 0.121 58.279 58.200 -0.071 0.000 0.937 78 S CB -0.039 63.179 63.200 0.030 0.000 0.788 78 S HN 0.296 nan 8.310 nan 0.000 0.511 79 Y N 1.889 122.079 120.300 -0.184 0.000 2.207 79 Y HA -0.047 4.503 4.550 0.000 0.000 0.287 79 Y C -0.680 175.113 175.900 -0.178 0.000 1.156 79 Y CA 0.157 58.167 58.100 -0.150 0.000 1.182 79 Y CB -2.261 36.161 38.460 -0.063 0.000 0.979 79 Y HN 0.215 nan 8.280 nan 0.000 0.521 80 P HA -0.267 nan 4.420 nan 0.000 0.244 80 P C -0.027 177.214 177.300 -0.098 0.000 0.880 80 P CA 2.056 65.114 63.100 -0.070 0.000 1.097 80 P CB 0.052 31.663 31.700 -0.149 0.000 0.731 81 D N -0.155 120.148 120.400 -0.160 0.000 2.767 81 D HA 0.091 4.731 4.640 0.000 0.000 0.231 81 D C -0.240 175.973 176.300 -0.146 0.000 1.105 81 D CA 0.506 54.438 54.000 -0.115 0.000 1.024 81 D CB -0.728 40.026 40.800 -0.077 0.000 1.123 81 D HN 0.070 nan 8.370 nan 0.000 0.470 82 S N 0.922 116.550 115.700 -0.121 0.000 2.565 82 S HA 0.174 4.644 4.470 0.000 0.000 0.274 82 S C 1.324 175.906 174.600 -0.029 0.000 1.309 82 S CA -0.707 57.435 58.200 -0.096 0.000 1.043 82 S CB 1.428 64.603 63.200 -0.041 0.000 0.939 82 S HN 0.293 nan 8.310 nan 0.000 0.504 83 N N 0.524 119.218 118.700 -0.009 0.000 2.282 83 N HA 0.164 4.904 4.740 0.000 0.000 0.185 83 N C -0.350 175.175 175.510 0.025 0.000 1.099 83 N CA 0.334 53.392 53.050 0.013 0.000 0.878 83 N CB 0.944 39.444 38.487 0.022 0.000 0.993 83 N HN 0.393 nan 8.380 nan 0.000 0.481 84 V N 0.370 120.303 119.914 0.032 0.000 3.036 84 V HA 0.361 4.481 4.120 0.000 0.000 0.288 84 V C -1.805 174.324 176.094 0.058 0.000 1.407 84 V CA -0.644 61.681 62.300 0.042 0.000 0.983 84 V CB 2.164 34.009 31.823 0.036 0.000 1.128 84 V HN -0.275 nan 8.190 nan 0.000 0.439 85 V N 6.679 126.634 119.914 0.067 0.000 2.604 85 V HA 0.605 4.726 4.120 0.000 0.000 0.305 85 V C -0.467 175.669 176.094 0.069 0.000 1.043 85 V CA -0.635 61.721 62.300 0.094 0.000 0.888 85 V CB 1.810 33.712 31.823 0.131 0.000 0.995 85 V HN 0.741 nan 8.190 nan 0.000 0.429 86 L N 5.465 126.721 121.223 0.054 0.000 2.319 86 L HA 0.602 4.942 4.340 0.000 0.000 0.281 86 L C -0.689 176.185 176.870 0.007 0.000 1.005 86 L CA -0.359 54.490 54.840 0.016 0.000 0.828 86 L CB 1.743 43.777 42.059 -0.042 0.000 1.227 86 L HN 0.471 nan 8.230 nan 0.000 0.415 87 I N 2.563 123.149 120.570 0.027 0.000 2.336 87 I HA 0.344 4.514 4.170 0.000 0.000 0.292 87 I C -0.183 175.936 176.117 0.003 0.000 0.991 87 I CA -0.270 61.014 61.300 -0.027 0.000 1.227 87 I CB 1.605 39.637 38.000 0.053 0.000 1.366 87 I HN 0.637 nan 8.210 nan 0.000 0.466 88 C N 5.948 125.186 119.300 -0.103 0.000 2.486 88 C HA 0.813 5.273 4.460 0.000 0.000 0.348 88 C C -0.292 174.740 174.990 0.069 0.000 1.203 88 C CA -0.612 58.383 59.018 -0.038 0.000 1.911 88 C CB 1.248 28.919 27.740 -0.114 0.000 2.340 88 C HN 0.712 nan 8.230 nan 0.000 0.511 89 F N -0.919 119.024 119.950 -0.011 0.000 2.686 89 F HA 0.719 5.246 4.527 0.000 0.000 0.311 89 F C -0.617 175.208 175.800 0.040 0.000 1.128 89 F CA -0.806 57.209 58.000 0.026 0.000 0.946 89 F CB 1.046 40.081 39.000 0.059 0.000 1.336 89 F HN 0.444 nan 8.300 nan 0.000 0.457 90 S N 1.716 117.470 115.700 0.089 0.000 2.437 90 S HA 0.425 4.895 4.470 0.000 0.000 0.305 90 S C 0.962 175.632 174.600 0.116 0.000 1.109 90 S CA -0.606 57.578 58.200 -0.026 0.000 1.099 90 S CB 0.626 63.843 63.200 0.029 0.000 1.004 90 S HN 0.948 nan 8.310 nan 0.000 0.475 91 I N 2.406 122.982 120.570 0.011 0.000 2.756 91 I HA 0.005 4.175 4.170 0.000 0.000 0.262 91 I C 1.373 177.571 176.117 0.135 0.000 1.225 91 I CA 1.322 62.729 61.300 0.178 0.000 1.472 91 I CB -0.231 37.846 38.000 0.128 0.000 1.094 91 I HN 0.675 nan 8.210 nan 0.000 0.454 92 D N 1.622 122.071 120.400 0.081 0.000 2.340 92 D HA 0.011 4.652 4.640 0.000 0.000 0.220 92 D C 0.611 176.956 176.300 0.074 0.000 1.039 92 D CA 0.137 54.175 54.000 0.064 0.000 0.866 92 D CB 0.125 40.946 40.800 0.036 0.000 0.913 92 D HN 0.457 nan 8.370 nan 0.000 0.523 93 L N 0.884 122.171 121.223 0.108 0.000 2.462 93 L HA 0.275 4.615 4.340 0.000 0.000 0.255 93 L C -2.016 174.933 176.870 0.132 0.000 1.076 93 L CA -1.829 53.074 54.840 0.105 0.000 0.920 93 L CB 2.223 44.341 42.059 0.098 0.000 1.214 93 L HN -0.347 nan 8.230 nan 0.000 0.472 94 P HA -0.190 nan 4.420 nan 0.000 0.217 94 P C 0.609 177.943 177.300 0.057 0.000 1.151 94 P CA 1.371 64.513 63.100 0.071 0.000 0.849 94 P CB 0.278 32.003 31.700 0.042 0.000 0.787 95 D N -0.859 119.580 120.400 0.065 0.000 2.149 95 D HA -0.163 4.477 4.640 0.000 0.000 0.198 95 D C 2.035 178.393 176.300 0.097 0.000 0.990 95 D CA 1.762 55.800 54.000 0.063 0.000 0.839 95 D CB -1.003 39.833 40.800 0.060 0.000 0.948 95 D HN 0.250 nan 8.370 nan 0.000 0.460 96 S N 0.098 115.885 115.700 0.145 0.000 2.419 96 S HA -0.134 4.336 4.470 0.000 0.000 0.233 96 S C 1.814 176.541 174.600 0.211 0.000 1.016 96 S CA 0.428 58.762 58.200 0.223 0.000 0.974 96 S CB -0.371 62.989 63.200 0.266 0.000 0.786 96 S HN 0.209 nan 8.310 nan 0.000 0.492 97 L N 1.678 122.942 121.223 0.068 0.000 2.179 97 L HA 0.163 4.503 4.340 0.000 0.000 0.208 97 L C 2.496 179.311 176.870 -0.091 0.000 1.096 97 L CA 1.579 56.295 54.840 -0.207 0.000 0.779 97 L CB -0.806 40.971 42.059 -0.469 0.000 0.922 97 L HN 0.189 nan 8.230 nan 0.000 0.443 98 E N 0.112 120.299 120.200 -0.021 0.000 2.058 98 E HA -0.214 4.136 4.350 0.000 0.000 0.194 98 E C 1.817 178.437 176.600 0.034 0.000 0.997 98 E CA 1.348 57.744 56.400 -0.007 0.000 0.801 98 E CB -0.368 29.334 29.700 0.005 0.000 0.746 98 E HN 0.589 nan 8.360 nan 0.000 0.450 99 N N 0.787 119.542 118.700 0.092 0.000 2.348 99 N HA -0.118 4.622 4.740 0.000 0.000 0.185 99 N C 2.016 177.668 175.510 0.238 0.000 1.019 99 N CA 0.603 53.721 53.050 0.114 0.000 0.880 99 N CB -0.318 38.269 38.487 0.167 0.000 0.965 99 N HN 0.017 nan 8.380 nan 0.000 0.437 100 V N 2.085 122.181 119.914 0.304 0.000 2.332 100 V HA -0.253 3.867 4.120 0.000 0.000 0.248 100 V C 2.445 178.661 176.094 0.204 0.000 1.055 100 V CA 2.038 64.543 62.300 0.341 0.000 1.038 100 V CB -0.575 31.322 31.823 0.122 0.000 0.651 100 V HN 0.528 nan 8.190 nan 0.000 0.450 101 Q N -0.441 119.409 119.800 0.083 0.000 2.391 101 Q HA 0.028 4.368 4.340 0.000 0.000 0.211 101 Q C 1.385 177.397 176.000 0.020 0.000 0.908 101 Q CA 0.631 56.458 55.803 0.039 0.000 0.920 101 Q CB -0.070 28.664 28.738 -0.007 0.000 1.056 101 Q HN 0.630 nan 8.270 nan 0.000 0.523 102 E N 0.722 120.928 120.200 0.010 0.000 2.444 102 E HA 0.086 4.436 4.350 0.000 0.000 0.191 102 E C 0.719 177.279 176.600 -0.067 0.000 1.041 102 E CA 0.055 56.441 56.400 -0.024 0.000 0.883 102 E CB 0.493 30.177 29.700 -0.026 0.000 1.024 102 E HN 0.345 nan 8.360 nan 0.000 0.470 103 K N -1.283 119.069 120.400 -0.079 0.000 3.172 103 K HA -0.024 4.296 4.320 0.000 0.000 0.237 103 K C 0.491 177.001 176.600 -0.150 0.000 2.324 103 K CA -0.092 56.071 56.287 -0.206 0.000 1.521 103 K CB -0.743 31.493 32.500 -0.440 0.000 2.603 103 K HN 0.034 nan 8.250 nan 0.000 0.537 104 W N 2.387 123.734 121.300 0.078 0.000 2.335 104 W HA -0.127 4.533 4.660 0.000 0.000 0.311 104 W C 1.931 178.501 176.519 0.085 0.000 1.213 104 W CA 1.274 58.683 57.345 0.106 0.000 1.274 104 W CB -0.259 29.273 29.460 0.121 0.000 1.148 104 W HN 0.212 nan 8.180 nan 0.000 0.498 105 I N 0.709 121.441 120.570 0.270 0.000 2.127 105 I HA -0.261 3.909 4.170 0.000 0.000 0.241 105 I C 2.465 178.647 176.117 0.109 0.000 1.075 105 I CA 1.714 63.111 61.300 0.161 0.000 1.334 105 I CB -1.980 36.077 38.000 0.094 0.000 1.040 105 I HN -0.026 nan 8.210 nan 0.000 0.405 106 A N 0.351 123.216 122.820 0.075 0.000 1.873 106 A HA -0.321 3.999 4.320 0.000 0.000 0.218 106 A C 2.487 180.098 177.584 0.045 0.000 1.193 106 A CA 2.371 54.429 52.037 0.035 0.000 0.629 106 A CB -1.036 17.965 19.000 0.002 0.000 0.826 106 A HN 0.615 nan 8.150 nan 0.000 0.447 107 E N -0.446 119.808 120.200 0.089 0.000 2.051 107 E HA -0.130 4.220 4.350 0.000 0.000 0.192 107 E C 1.943 178.603 176.600 0.101 0.000 0.991 107 E CA 1.467 57.958 56.400 0.151 0.000 0.799 107 E CB -0.121 29.747 29.700 0.281 0.000 0.748 107 E HN 0.354 nan 8.360 nan 0.000 0.449 108 V N 1.517 121.488 119.914 0.095 0.000 2.343 108 V HA -0.266 3.854 4.120 0.000 0.000 0.247 108 V C 2.477 178.543 176.094 -0.048 0.000 1.051 108 V CA 1.403 63.677 62.300 -0.042 0.000 1.036 108 V CB -0.495 31.388 31.823 0.100 0.000 0.654 108 V HN 0.349 nan 8.190 nan 0.000 0.451 109 L N -0.364 120.861 121.223 0.003 0.000 2.079 109 L HA -0.222 4.119 4.340 0.000 0.000 0.210 109 L C 2.674 179.504 176.870 -0.066 0.000 1.081 109 L CA 1.954 56.781 54.840 -0.021 0.000 0.752 109 L CB -0.878 41.177 42.059 -0.007 0.000 0.896 109 L HN 0.501 nan 8.230 nan 0.000 0.433 110 H N 0.110 119.052 119.070 -0.214 0.000 2.363 110 H HA -0.115 4.441 4.556 0.000 0.000 0.301 110 H C 1.905 176.960 175.328 -0.455 0.000 1.074 110 H CA 1.685 57.506 56.048 -0.378 0.000 1.354 110 H CB 0.085 29.508 29.762 -0.564 0.000 1.397 110 H HN 0.240 nan 8.280 nan 0.000 0.516 111 F N -0.720 119.242 119.950 0.020 0.000 2.754 111 F HA 0.151 4.678 4.527 0.000 0.000 0.297 111 F C 1.519 177.234 175.800 -0.143 0.000 1.122 111 F CA 0.124 58.082 58.000 -0.069 0.000 1.400 111 F CB 0.348 39.175 39.000 -0.288 0.000 1.117 111 F HN 0.103 nan 8.300 nan 0.000 0.587 112 C N 0.579 119.866 119.300 -0.022 0.000 2.887 112 C HA 0.290 4.750 4.460 0.000 0.000 0.240 112 C C 0.392 175.369 174.990 -0.022 0.000 1.872 112 C CA -0.870 58.144 59.018 -0.008 0.000 1.626 112 C CB -1.551 26.189 27.740 -0.000 0.000 3.115 112 C HN 0.119 nan 8.230 nan 0.000 0.488 113 Q N 1.352 121.122 119.800 -0.050 0.000 2.339 113 Q HA 0.349 4.689 4.340 0.000 0.000 0.308 113 Q C 1.224 177.206 176.000 -0.029 0.000 1.097 113 Q CA 1.921 57.691 55.803 -0.055 0.000 1.007 113 Q CB -0.208 28.480 28.738 -0.084 0.000 1.051 113 Q HN 0.969 nan 8.270 nan 0.000 0.381 114 G N 2.614 111.402 108.800 -0.019 0.000 2.160 114 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 114 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 114 G C -0.451 174.451 174.900 0.002 0.000 1.022 114 G CA 0.029 45.124 45.100 -0.008 0.000 0.741 114 G HN 0.628 nan 8.290 nan 0.000 0.508 115 V N 0.390 120.309 119.914 0.009 0.000 2.513 115 V HA 0.531 4.651 4.120 0.000 0.000 0.299 115 V C -1.659 174.453 176.094 0.030 0.000 1.035 115 V CA -1.934 60.378 62.300 0.020 0.000 0.889 115 V CB 1.905 33.743 31.823 0.025 0.000 0.988 115 V HN 0.132 nan 8.190 nan 0.000 0.440 116 P HA 0.222 nan 4.420 nan 0.000 0.264 116 P C -0.680 176.652 177.300 0.053 0.000 1.193 116 P CA 0.382 63.507 63.100 0.042 0.000 0.763 116 P CB 0.339 32.062 31.700 0.038 0.000 0.810 117 I N 3.694 124.302 120.570 0.064 0.000 2.493 117 I HA 0.437 4.607 4.170 0.000 0.000 0.298 117 I C 0.161 176.338 176.117 0.101 0.000 0.998 117 I CA -0.751 60.596 61.300 0.079 0.000 1.137 117 I CB 1.579 39.628 38.000 0.083 0.000 1.310 117 I HN 0.120 nan 8.210 nan 0.000 0.445 118 I N 6.155 126.788 120.570 0.106 0.000 2.439 118 I HA 0.219 4.389 4.170 0.000 0.000 0.283 118 I C -0.799 175.427 176.117 0.181 0.000 1.023 118 I CA -0.702 60.692 61.300 0.156 0.000 1.100 118 I CB 1.985 40.029 38.000 0.073 0.000 1.238 118 I HN 0.316 nan 8.210 nan 0.000 0.445 119 L N 8.675 130.056 121.223 0.263 0.000 2.360 119 L HA 0.406 4.746 4.340 0.000 0.000 0.276 119 L C -0.550 176.574 176.870 0.423 0.000 1.121 119 L CA 0.228 55.260 54.840 0.321 0.000 0.845 119 L CB 1.106 43.351 42.059 0.310 0.000 1.143 119 L HN 0.299 nan 8.230 nan 0.000 0.452 120 V N 4.911 125.000 119.914 0.291 0.000 2.444 120 V HA 0.590 4.710 4.120 0.000 0.000 0.294 120 V C 0.539 176.554 176.094 -0.132 0.000 1.022 120 V CA -0.520 61.852 62.300 0.119 0.000 0.850 120 V CB 1.320 33.121 31.823 -0.037 0.000 0.992 120 V HN 0.901 nan 8.190 nan 0.000 0.426 121 G N 3.015 111.691 108.800 -0.207 0.000 2.320 121 G HA2 0.475 4.435 3.960 0.000 0.000 0.300 121 G HA3 0.475 4.435 3.960 0.000 0.000 0.300 121 G C -0.267 174.359 174.900 -0.455 0.000 1.126 121 G CA -0.148 44.454 45.100 -0.830 0.000 0.896 121 G HN 0.766 nan 8.290 nan 0.000 0.436 122 C N 1.310 120.316 119.300 -0.490 0.000 2.401 122 C HA 0.625 5.085 4.460 0.000 0.000 0.356 122 C C 0.744 175.642 174.990 -0.154 0.000 1.192 122 C CA -0.691 58.191 59.018 -0.227 0.000 2.028 122 C CB 1.263 28.903 27.740 -0.166 0.000 2.344 122 C HN 0.949 nan 8.230 nan 0.000 0.525 123 K N 0.147 120.498 120.400 -0.082 0.000 3.125 123 K HA -0.140 4.180 4.320 0.000 0.000 0.268 123 K C 0.523 177.094 176.600 -0.050 0.000 1.078 123 K CA 0.194 56.447 56.287 -0.057 0.000 0.775 123 K CB -1.886 30.592 32.500 -0.036 0.000 1.253 123 K HN 0.595 nan 8.250 nan 0.000 0.486 124 V N 0.882 120.770 119.914 -0.044 0.000 2.688 124 V HA -0.268 3.852 4.120 0.000 0.000 0.256 124 V C 2.371 178.432 176.094 -0.054 0.000 1.084 124 V CA 2.266 64.548 62.300 -0.030 0.000 1.103 124 V CB -0.506 31.316 31.823 -0.002 0.000 0.688 124 V HN 0.586 nan 8.190 nan 0.000 0.480 125 D N 0.176 120.535 120.400 -0.070 0.000 2.384 125 D HA -0.167 4.473 4.640 0.000 0.000 0.222 125 D C 1.711 177.974 176.300 -0.061 0.000 0.976 125 D CA 0.946 54.895 54.000 -0.087 0.000 0.915 125 D CB 0.007 40.742 40.800 -0.109 0.000 0.896 125 D HN 0.469 nan 8.370 nan 0.000 0.523 126 L N -0.401 120.798 121.223 -0.040 0.000 2.554 126 L HA 0.165 4.505 4.340 0.000 0.000 0.225 126 L C 2.643 179.508 176.870 -0.009 0.000 1.104 126 L CA -0.261 54.567 54.840 -0.020 0.000 0.866 126 L CB -0.071 41.983 42.059 -0.007 0.000 1.047 126 L HN -0.096 nan 8.230 nan 0.000 0.468 127 R N 1.094 121.589 120.500 -0.009 0.000 2.119 127 R HA -0.165 4.175 4.340 0.000 0.000 0.246 127 R C 1.147 177.445 176.300 -0.003 0.000 1.146 127 R CA 1.720 57.823 56.100 0.005 0.000 0.962 127 R CB -0.007 30.296 30.300 0.005 0.000 0.863 127 R HN 0.320 nan 8.270 nan 0.000 0.442 128 N N 0.593 119.282 118.700 -0.019 0.000 2.275 128 N HA -0.021 4.719 4.740 0.000 0.000 0.236 128 N C -1.004 174.496 175.510 -0.017 0.000 1.154 128 N CA -0.064 52.975 53.050 -0.018 0.000 0.866 128 N CB 0.505 38.974 38.487 -0.029 0.000 1.093 128 N HN 0.220 nan 8.380 nan 0.000 0.515 129 D N 2.458 122.851 120.400 -0.013 0.000 2.346 129 D HA 0.069 4.709 4.640 0.000 0.000 0.260 129 D C -1.125 175.173 176.300 -0.003 0.000 1.252 129 D CA -1.853 52.141 54.000 -0.010 0.000 0.895 129 D CB 1.509 42.305 40.800 -0.007 0.000 1.097 129 D HN 0.070 nan 8.370 nan 0.000 0.489 130 P HA -0.214 nan 4.420 nan 0.000 0.216 130 P C 1.042 178.344 177.300 0.003 0.000 1.150 130 P CA 1.279 64.379 63.100 -0.000 0.000 0.837 130 P CB 0.374 32.073 31.700 -0.002 0.000 0.786 131 Q N -0.559 119.244 119.800 0.004 0.000 2.046 131 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 131 Q C 2.312 178.318 176.000 0.010 0.000 0.975 131 Q CA 1.778 57.586 55.803 0.007 0.000 0.836 131 Q CB -1.091 27.652 28.738 0.008 0.000 0.896 131 Q HN 0.275 nan 8.270 nan 0.000 0.428 132 T N 1.987 116.547 114.554 0.010 0.000 2.684 132 T HA -0.148 4.202 4.350 0.000 0.000 0.267 132 T C 2.009 176.718 174.700 0.015 0.000 1.036 132 T CA 1.175 63.284 62.100 0.014 0.000 1.148 132 T CB -0.297 68.579 68.868 0.013 0.000 0.863 132 T HN 0.187 nan 8.240 nan 0.000 0.436 133 I N 0.736 121.313 120.570 0.012 0.000 2.163 133 I HA -0.203 3.967 4.170 0.000 0.000 0.243 133 I C 2.770 178.894 176.117 0.012 0.000 1.085 133 I CA 1.462 62.770 61.300 0.013 0.000 1.347 133 I CB -0.340 37.665 38.000 0.009 0.000 1.044 133 I HN 0.206 nan 8.210 nan 0.000 0.408 134 E N 0.742 120.948 120.200 0.010 0.000 2.077 134 E HA -0.279 4.071 4.350 0.000 0.000 0.193 134 E C 2.155 178.762 176.600 0.011 0.000 0.989 134 E CA 1.382 57.788 56.400 0.010 0.000 0.800 134 E CB -0.170 29.535 29.700 0.008 0.000 0.746 134 E HN 0.394 nan 8.360 nan 0.000 0.452 135 Q N -0.097 119.711 119.800 0.013 0.000 2.084 135 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 135 Q C 2.116 178.126 176.000 0.016 0.000 0.978 135 Q CA 1.251 57.063 55.803 0.015 0.000 0.844 135 Q CB -0.103 28.645 28.738 0.016 0.000 0.898 135 Q HN 0.379 nan 8.270 nan 0.000 0.426 136 L N 0.335 121.568 121.223 0.018 0.000 2.362 136 L HA -0.115 4.225 4.340 0.000 0.000 0.219 136 L C 2.685 179.565 176.870 0.017 0.000 1.134 136 L CA 0.658 55.510 54.840 0.020 0.000 0.807 136 L CB -0.350 41.723 42.059 0.024 0.000 0.927 136 L HN 0.230 nan 8.230 nan 0.000 0.447 137 R N 0.227 120.735 120.500 0.014 0.000 2.075 137 R HA -0.177 4.164 4.340 0.000 0.000 0.232 137 R C 2.235 178.542 176.300 0.011 0.000 1.126 137 R CA 1.384 57.491 56.100 0.011 0.000 0.963 137 R CB -0.029 30.276 30.300 0.010 0.000 0.858 137 R HN 0.443 nan 8.270 nan 0.000 0.435 138 Q N 0.009 119.816 119.800 0.011 0.000 2.124 138 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 138 Q C 1.376 177.383 176.000 0.012 0.000 0.977 138 Q CA 1.478 57.287 55.803 0.011 0.000 0.850 138 Q CB 0.048 28.793 28.738 0.011 0.000 0.901 138 Q HN 0.480 nan 8.270 nan 0.000 0.429 139 E N -0.380 119.828 120.200 0.014 0.000 2.502 139 E HA 0.036 4.386 4.350 0.000 0.000 0.194 139 E C 0.377 176.985 176.600 0.013 0.000 1.062 139 E CA 0.166 56.574 56.400 0.014 0.000 0.867 139 E CB 0.193 29.904 29.700 0.018 0.000 0.888 139 E HN 0.484 nan 8.360 nan 0.000 0.510 140 G N 2.348 111.155 108.800 0.011 0.000 2.272 140 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 140 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 140 G C -0.063 174.844 174.900 0.011 0.000 1.067 140 G CA 1.002 46.108 45.100 0.010 0.000 0.902 140 G HN 0.402 nan 8.290 nan 0.000 0.500 141 Q N -1.992 117.816 119.800 0.013 0.000 2.814 141 Q HA 0.746 5.086 4.340 0.000 0.000 0.322 141 Q C -0.634 175.376 176.000 0.018 0.000 0.861 141 Q CA -1.032 54.780 55.803 0.015 0.000 0.773 141 Q CB 0.915 29.663 28.738 0.018 0.000 1.423 141 Q HN 0.786 nan 8.270 nan 0.000 0.495 142 Q N -1.449 118.364 119.800 0.022 0.000 2.511 142 Q HA 0.649 4.989 4.340 0.000 0.000 0.289 142 Q C -2.900 173.122 176.000 0.036 0.000 1.021 142 Q CA -2.260 53.558 55.803 0.025 0.000 0.785 142 Q CB 1.853 30.603 28.738 0.020 0.000 1.472 142 Q HN 0.321 nan 8.270 nan 0.000 0.411 143 P HA -0.080 nan 4.420 nan 0.000 0.264 143 P C -0.550 176.794 177.300 0.073 0.000 1.173 143 P CA 0.014 63.149 63.100 0.059 0.000 0.761 143 P CB 0.367 32.095 31.700 0.047 0.000 0.794 144 V N 3.080 123.063 119.914 0.114 0.000 2.673 144 V HA 0.079 4.199 4.120 0.000 0.000 0.303 144 V C 1.094 177.267 176.094 0.131 0.000 1.046 144 V CA 0.585 62.964 62.300 0.132 0.000 1.126 144 V CB 0.245 32.226 31.823 0.264 0.000 0.934 144 V HN 0.744 nan 8.190 nan 0.000 0.487 145 T N 1.176 115.786 114.554 0.093 0.000 2.943 145 T HA 0.299 4.649 4.350 0.000 0.000 0.284 145 T C 1.181 175.958 174.700 0.127 0.000 1.015 145 T CA -0.086 62.069 62.100 0.092 0.000 1.042 145 T CB 1.583 70.482 68.868 0.052 0.000 1.055 145 T HN 0.555 nan 8.240 nan 0.000 0.500 146 S N 1.309 117.098 115.700 0.148 0.000 2.387 146 S HA -0.205 4.265 4.470 0.000 0.000 0.230 146 S C 2.032 176.723 174.600 0.152 0.000 1.035 146 S CA 1.421 59.754 58.200 0.223 0.000 1.014 146 S CB -0.571 62.727 63.200 0.163 0.000 0.836 146 S HN 0.756 nan 8.310 nan 0.000 0.466 147 Q N 1.395 121.236 119.800 0.069 0.000 2.030 147 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 147 Q C 2.188 178.162 176.000 -0.042 0.000 0.986 147 Q CA 1.693 57.505 55.803 0.016 0.000 0.843 147 Q CB -0.464 28.278 28.738 0.007 0.000 0.904 147 Q HN 0.664 nan 8.270 nan 0.000 0.420 148 E N -0.501 119.672 120.200 -0.045 0.000 2.058 148 E HA -0.182 4.168 4.350 0.000 0.000 0.194 148 E C 1.981 178.448 176.600 -0.223 0.000 0.997 148 E CA 1.043 57.380 56.400 -0.105 0.000 0.801 148 E CB -0.441 29.215 29.700 -0.074 0.000 0.746 148 E HN 0.511 nan 8.360 nan 0.000 0.450 149 G N 1.085 109.744 108.800 -0.235 0.000 2.480 149 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 149 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 149 G C 1.547 175.883 174.900 -0.941 0.000 1.200 149 G CA 0.493 45.227 45.100 -0.610 0.000 0.782 149 G HN 0.081 nan 8.290 nan 0.000 0.554 150 Q N 0.487 119.904 119.800 -0.639 0.000 2.112 150 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 150 Q C 2.874 178.730 176.000 -0.240 0.000 0.987 150 Q CA 1.532 57.132 55.803 -0.339 0.000 0.858 150 Q CB -0.724 27.998 28.738 -0.026 0.000 0.905 150 Q HN 0.490 nan 8.270 nan 0.000 0.420 151 S N 0.113 115.694 115.700 -0.198 0.000 2.365 151 S HA -0.161 4.309 4.470 0.000 0.000 0.221 151 S C 2.059 176.565 174.600 -0.156 0.000 1.037 151 S CA 2.313 60.428 58.200 -0.141 0.000 1.060 151 S CB -0.522 62.607 63.200 -0.118 0.000 0.974 151 S HN 0.343 nan 8.310 nan 0.000 0.427 152 V N 0.732 120.518 119.914 -0.212 0.000 2.490 152 V HA 0.038 4.158 4.120 0.000 0.000 0.250 152 V C 2.536 178.535 176.094 -0.158 0.000 1.061 152 V CA 1.774 63.962 62.300 -0.186 0.000 1.064 152 V CB -1.834 29.840 31.823 -0.249 0.000 0.670 152 V HN 0.566 nan 8.190 nan 0.000 0.461 153 A N 0.998 123.686 122.820 -0.219 0.000 1.883 153 A HA -0.264 4.056 4.320 0.000 0.000 0.217 153 A C 1.829 179.379 177.584 -0.058 0.000 1.186 153 A CA 2.350 54.311 52.037 -0.127 0.000 0.624 153 A CB -1.005 17.896 19.000 -0.165 0.000 0.822 153 A HN 0.615 nan 8.150 nan 0.000 0.444 154 D N -0.777 119.581 120.400 -0.072 0.000 2.117 154 D HA -0.113 4.527 4.640 0.000 0.000 0.198 154 D C 2.269 178.550 176.300 -0.032 0.000 0.982 154 D CA 1.426 55.403 54.000 -0.038 0.000 0.828 154 D CB -0.191 40.585 40.800 -0.040 0.000 0.967 154 D HN 0.595 nan 8.370 nan 0.000 0.464 155 Q N 0.085 119.858 119.800 -0.046 0.000 2.135 155 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 155 Q C 2.232 178.221 176.000 -0.019 0.000 0.981 155 Q CA 0.988 56.771 55.803 -0.034 0.000 0.856 155 Q CB -0.230 28.481 28.738 -0.046 0.000 0.902 155 Q HN 0.552 nan 8.270 nan 0.000 0.425 156 I N -3.540 117.021 120.570 -0.014 0.000 3.684 156 I HA 0.295 4.465 4.170 0.000 0.000 0.304 156 I C 0.847 176.975 176.117 0.017 0.000 1.278 156 I CA 0.619 61.925 61.300 0.009 0.000 1.272 156 I CB -0.188 37.827 38.000 0.026 0.000 1.029 156 I HN 0.199 nan 8.210 nan 0.000 0.458 157 G N 1.870 110.676 108.800 0.010 0.000 2.198 157 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 157 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 157 G C 0.388 175.308 174.900 0.033 0.000 1.042 157 G CA 0.121 45.231 45.100 0.017 0.000 0.791 157 G HN 0.980 nan 8.290 nan 0.000 0.502 158 A N -0.056 122.790 122.820 0.042 0.000 2.462 158 A HA 0.657 4.977 4.320 0.000 0.000 0.243 158 A C 1.555 179.184 177.584 0.075 0.000 1.076 158 A CA 1.302 53.382 52.037 0.072 0.000 0.773 158 A CB 0.362 19.419 19.000 0.095 0.000 1.010 158 A HN 1.735 nan 8.150 nan 0.000 0.493 159 T N -0.316 114.293 114.554 0.091 0.000 3.278 159 T HA 0.487 4.837 4.350 0.000 0.000 0.251 159 T C 0.497 175.278 174.700 0.136 0.000 1.039 159 T CA 0.475 62.629 62.100 0.090 0.000 0.935 159 T CB -0.959 67.955 68.868 0.076 0.000 1.034 159 T HN 2.066 nan 8.240 nan 0.000 0.575 160 G N 0.143 109.042 108.800 0.163 0.000 2.402 160 G HA2 0.385 4.345 3.960 0.000 0.000 0.301 160 G HA3 0.385 4.345 3.960 0.000 0.000 0.301 160 G C -2.322 172.693 174.900 0.191 0.000 1.615 160 G CA -0.982 44.237 45.100 0.199 0.000 0.889 160 G HN 0.297 nan 8.290 nan 0.000 0.647 161 Y N 1.971 122.059 120.300 -0.353 0.000 2.361 161 Y HA 0.816 5.366 4.550 0.000 0.000 0.337 161 Y C -1.707 173.829 175.900 -0.606 0.000 0.965 161 Y CA -1.977 55.983 58.100 -0.234 0.000 1.091 161 Y CB 1.374 39.764 38.460 -0.117 0.000 1.182 161 Y HN 0.596 nan 8.280 nan 0.000 0.450 162 Y N 2.686 122.724 120.300 -0.438 0.000 2.553 162 Y HA 0.592 5.142 4.550 0.000 0.000 0.347 162 Y C -0.446 175.138 175.900 -0.527 0.000 1.019 162 Y CA -1.310 56.487 58.100 -0.504 0.000 1.032 162 Y CB 2.110 40.417 38.460 -0.254 0.000 1.284 162 Y HN 0.521 nan 8.280 nan 0.000 0.466 163 E N 1.198 121.246 120.200 -0.253 0.000 2.277 163 E HA 0.779 5.129 4.350 0.000 0.000 0.266 163 E C -1.277 175.308 176.600 -0.025 0.000 0.901 163 E CA -0.832 55.484 56.400 -0.139 0.000 0.782 163 E CB 2.250 31.894 29.700 -0.094 0.000 1.228 163 E HN 0.786 nan 8.360 nan 0.000 0.424 164 C N -0.601 118.694 119.300 -0.008 0.000 3.295 164 C HA 0.799 5.259 4.460 0.000 0.000 0.341 164 C C -0.948 174.062 174.990 0.033 0.000 1.418 164 C CA -0.912 58.129 59.018 0.038 0.000 1.240 164 C CB 1.277 28.998 27.740 -0.032 0.000 1.562 164 C HN 0.594 nan 8.230 nan 0.000 0.457 165 S N -0.104 115.627 115.700 0.051 0.000 2.775 165 S HA 0.634 5.104 4.470 0.000 0.000 0.277 165 S C 0.623 175.190 174.600 -0.056 0.000 1.156 165 S CA 0.370 58.558 58.200 -0.020 0.000 1.081 165 S CB 1.080 64.261 63.200 -0.031 0.000 1.054 165 S HN 2.070 nan 8.310 nan 0.000 0.482 166 A N 4.811 127.596 122.820 -0.058 0.000 2.019 166 A HA -0.028 4.292 4.320 0.000 0.000 0.219 166 A C 1.985 179.404 177.584 -0.275 0.000 1.164 166 A CA 1.634 53.655 52.037 -0.026 0.000 0.644 166 A CB -0.443 18.646 19.000 0.149 0.000 0.805 166 A HN 0.819 nan 8.150 nan 0.000 0.449 167 K N -0.375 119.627 120.400 -0.664 0.000 2.063 167 K HA -0.166 4.154 4.320 0.000 0.000 0.208 167 K C 1.913 178.203 176.600 -0.517 0.000 1.048 167 K CA 2.016 57.576 56.287 -1.212 0.000 0.928 167 K CB -0.171 31.716 32.500 -1.022 0.000 0.713 167 K HN 0.622 nan 8.250 nan 0.000 0.442 168 T N -4.721 109.676 114.554 -0.262 0.000 2.990 168 T HA 0.260 4.610 4.350 0.000 0.000 0.250 168 T C 1.299 175.977 174.700 -0.036 0.000 1.041 168 T CA 0.580 62.610 62.100 -0.115 0.000 1.010 168 T CB 0.764 69.594 68.868 -0.063 0.000 1.003 168 T HN 0.388 nan 8.240 nan 0.000 0.499 169 G N 0.635 109.416 108.800 -0.031 0.000 2.217 169 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 169 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 169 G C -0.049 174.868 174.900 0.027 0.000 0.990 169 G CA 0.008 45.109 45.100 0.003 0.000 0.627 169 G HN 0.763 nan 8.290 nan 0.000 0.522 170 Y N 1.654 121.922 120.300 -0.054 0.000 2.810 170 Y HA 0.292 4.842 4.550 0.000 0.000 0.332 170 Y C 1.693 177.572 175.900 -0.034 0.000 1.243 170 Y CA 1.763 59.838 58.100 -0.042 0.000 1.537 170 Y CB 0.446 38.875 38.460 -0.051 0.000 1.265 170 Y HN 1.446 nan 8.280 nan 0.000 0.572 171 G N 3.336 111.702 108.800 -0.723 0.000 2.196 171 G HA2 -0.357 3.603 3.960 0.000 0.000 0.268 171 G HA3 -0.357 3.603 3.960 0.000 0.000 0.268 171 G C 0.912 175.695 174.900 -0.195 0.000 0.975 171 G CA 0.674 45.482 45.100 -0.487 0.000 0.648 171 G HN 0.701 nan 8.290 nan 0.000 0.538 172 V N 0.482 120.335 119.914 -0.102 0.000 2.295 172 V HA -0.179 3.941 4.120 0.000 0.000 0.246 172 V C 2.776 178.928 176.094 0.096 0.000 1.049 172 V CA 2.867 65.182 62.300 0.025 0.000 1.024 172 V CB -0.521 31.343 31.823 0.068 0.000 0.648 172 V HN 0.567 nan 8.190 nan 0.000 0.447 173 R N 0.064 120.580 120.500 0.027 0.000 2.081 173 R HA -0.198 4.142 4.340 0.000 0.000 0.235 173 R C 2.250 178.549 176.300 -0.002 0.000 1.131 173 R CA 1.727 57.856 56.100 0.048 0.000 0.960 173 R CB -0.155 30.138 30.300 -0.012 0.000 0.856 173 R HN 0.497 nan 8.270 nan 0.000 0.436 174 E N -0.109 120.037 120.200 -0.090 0.000 2.118 174 E HA -0.146 4.204 4.350 0.000 0.000 0.195 174 E C 1.905 178.322 176.600 -0.304 0.000 0.992 174 E CA 1.296 57.611 56.400 -0.143 0.000 0.804 174 E CB -0.215 29.418 29.700 -0.113 0.000 0.741 174 E HN 0.142 nan 8.360 nan 0.000 0.458 175 V N 0.155 119.864 119.914 -0.341 0.000 2.343 175 V HA -0.239 3.881 4.120 0.000 0.000 0.247 175 V C 1.799 177.505 176.094 -0.646 0.000 1.051 175 V CA 1.741 63.679 62.300 -0.603 0.000 1.036 175 V CB -0.508 30.960 31.823 -0.592 0.000 0.654 175 V HN 0.216 nan 8.190 nan 0.000 0.451 176 F N 0.074 119.908 119.950 -0.195 0.000 2.367 176 F HA 0.003 4.530 4.527 0.000 0.000 0.298 176 F C 2.385 178.107 175.800 -0.131 0.000 1.094 176 F CA 0.955 58.872 58.000 -0.137 0.000 1.409 176 F CB -0.265 38.681 39.000 -0.091 0.000 1.064 176 F HN 0.169 nan 8.300 nan 0.000 0.528 177 E N 0.338 120.525 120.200 -0.022 0.000 2.107 177 E HA -0.140 4.210 4.350 0.000 0.000 0.191 177 E C 2.435 178.976 176.600 -0.099 0.000 0.982 177 E CA 0.910 57.288 56.400 -0.037 0.000 0.809 177 E CB -0.256 29.420 29.700 -0.040 0.000 0.756 177 E HN 0.359 nan 8.360 nan 0.000 0.459 178 A N 1.650 124.327 122.820 -0.239 0.000 1.877 178 A HA -0.105 4.215 4.320 0.000 0.000 0.216 178 A C 2.406 179.875 177.584 -0.191 0.000 1.186 178 A CA 1.690 53.556 52.037 -0.284 0.000 0.620 178 A CB -0.642 17.896 19.000 -0.770 0.000 0.822 178 A HN 0.284 nan 8.150 nan 0.000 0.443 179 A N -0.969 121.714 122.820 -0.228 0.000 1.902 179 A HA -0.081 4.239 4.320 0.000 0.000 0.217 179 A C 2.305 179.874 177.584 -0.025 0.000 1.181 179 A CA 2.305 54.268 52.037 -0.122 0.000 0.623 179 A CB -1.298 17.607 19.000 -0.159 0.000 0.818 179 A HN 0.435 nan 8.150 nan 0.000 0.443 180 T N -0.418 114.137 114.554 0.002 0.000 2.746 180 T HA -0.134 4.216 4.350 0.000 0.000 0.267 180 T C 2.072 176.782 174.700 0.016 0.000 1.039 180 T CA 1.510 63.630 62.100 0.033 0.000 1.142 180 T CB -0.222 68.673 68.868 0.045 0.000 0.866 180 T HN 0.481 nan 8.240 nan 0.000 0.444 181 R N 0.787 121.286 120.500 -0.002 0.000 2.075 181 R HA 0.055 4.395 4.340 0.000 0.000 0.232 181 R C 2.836 179.143 176.300 0.012 0.000 1.126 181 R CA 1.254 57.357 56.100 0.005 0.000 0.963 181 R CB -0.455 29.846 30.300 0.002 0.000 0.858 181 R HN 0.365 nan 8.270 nan 0.000 0.435 182 A N 0.983 123.808 122.820 0.008 0.000 1.972 182 A HA -0.173 4.147 4.320 0.000 0.000 0.219 182 A C 2.151 179.749 177.584 0.022 0.000 1.169 182 A CA 1.850 53.899 52.037 0.020 0.000 0.635 182 A CB -0.507 18.506 19.000 0.021 0.000 0.810 182 A HN 0.457 nan 8.150 nan 0.000 0.446 183 S N -0.775 114.939 115.700 0.022 0.000 2.447 183 S HA -0.047 4.423 4.470 0.000 0.000 0.233 183 S C 1.432 176.048 174.600 0.026 0.000 1.006 183 S CA 1.358 59.575 58.200 0.029 0.000 0.957 183 S CB -0.358 62.866 63.200 0.039 0.000 0.773 183 S HN 0.235 nan 8.310 nan 0.000 0.507 184 L N 1.360 122.597 121.223 0.023 0.000 2.446 184 L HA 0.384 4.724 4.340 0.000 0.000 0.219 184 L C 1.233 178.115 176.870 0.019 0.000 1.116 184 L CA 0.552 55.405 54.840 0.021 0.000 0.844 184 L CB -0.722 41.349 42.059 0.020 0.000 0.970 184 L HN 0.596 nan 8.230 nan 0.000 0.457 185 M N 0.000 119.612 119.600 0.020 0.000 2.572 185 M HA 0.000 4.480 4.480 0.000 0.000 0.227 185 M CA 0.000 55.311 55.300 0.018 0.000 0.988 185 M CB 0.000 32.612 32.600 0.021 0.000 1.302 185 M HN 0.000 nan 8.290 nan 0.000 0.411