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 1i1a_1_A DATA FIRST_RESID 5 DATA SEQUENCE LPLMYHLAAV SDLSTGLPSF WATGWLGAQQ YLTYNNLRQE ADPCGAWIWE DATA SEQUENCE NQVSWYWEKE TTDLKSKEQL FLEAIRTLEN QINGTFTLQG LLGcELAPDN DATA SEQUENCE SSLPTAVFAL NGEEFMRFNP RTGNWSGEWP ETDIVGNLWM KQPEAARKES DATA SEQUENCE EFLLTScPER LLGHLERGRQ NLEWKEPPSM RLKARPGNSG SSVLTcAAFS DATA SEQUENCE FYPPELKFRF LRNGLASGSG NCSTGPNGDG SFHAWSLLEV KRGDEHHYQc DATA SEQUENCE QVEHEGLAQP LTVDL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.903 176.870 0.055 0.000 1.165 5 L CA 0.000 54.876 54.840 0.060 0.000 0.813 5 L CB 0.000 42.102 42.059 0.072 0.000 0.961 6 P HA 0.460 nan 4.420 nan 0.000 0.292 6 P C -1.879 175.452 177.300 0.051 0.000 1.308 6 P CA -0.770 62.367 63.100 0.061 0.000 0.933 6 P CB 2.610 34.354 31.700 0.073 0.000 1.217 7 L N 2.393 123.647 121.223 0.051 0.000 2.280 7 L HA 0.643 5.008 4.340 0.040 0.000 0.287 7 L C -0.836 176.094 176.870 0.099 0.000 1.023 7 L CA -0.528 54.322 54.840 0.016 0.000 0.819 7 L CB 0.758 42.819 42.059 0.003 0.000 1.212 7 L HN 0.308 nan 8.230 nan 0.000 0.420 8 M N 5.341 124.999 119.600 0.096 0.000 2.204 8 M HA 0.457 4.962 4.480 0.040 0.000 0.293 8 M C -1.731 174.684 176.300 0.190 0.000 0.994 8 M CA -0.143 55.285 55.300 0.213 0.000 0.925 8 M CB 1.689 34.440 32.600 0.253 0.000 1.577 8 M HN 0.418 nan 8.290 nan 0.000 0.439 9 Y N 3.337 123.810 120.300 0.288 0.000 2.326 9 Y HA 0.380 4.954 4.550 0.039 0.000 0.337 9 Y C -0.074 176.025 175.900 0.331 0.000 1.023 9 Y CA -0.055 58.197 58.100 0.253 0.000 1.143 9 Y CB 0.773 39.370 38.460 0.227 0.000 1.183 9 Y HN 0.533 nan 8.280 nan 0.000 0.485 10 H N 4.881 124.078 119.070 0.213 0.000 2.623 10 H HA 0.425 5.006 4.556 0.041 0.000 0.299 10 H C -0.807 174.438 175.328 -0.137 0.000 1.052 10 H CA -0.726 55.347 56.048 0.043 0.000 1.231 10 H CB 0.778 30.573 29.762 0.054 0.000 1.389 10 H HN 0.439 nan 8.280 nan 0.000 0.469 11 L N 2.405 123.549 121.223 -0.132 0.000 2.334 11 L HA 0.820 5.184 4.340 0.040 0.000 0.275 11 L C 0.018 176.520 176.870 -0.613 0.000 1.036 11 L CA -0.905 53.618 54.840 -0.529 0.000 0.807 11 L CB 1.658 43.383 42.059 -0.557 0.000 1.231 11 L HN 0.607 nan 8.230 nan 0.000 0.438 12 A N 1.746 123.924 122.820 -1.070 0.000 2.589 12 A HA 0.896 5.240 4.320 0.040 0.000 0.296 12 A C -1.473 175.754 177.584 -0.594 0.000 1.062 12 A CA -0.291 51.269 52.037 -0.796 0.000 0.686 12 A CB 1.888 20.164 19.000 -1.207 0.000 1.282 12 A HN 0.858 nan 8.150 nan 0.000 0.404 13 A N 0.465 123.314 122.820 0.048 0.000 2.515 13 A HA 0.906 5.250 4.320 0.040 0.000 0.298 13 A C -0.410 177.353 177.584 0.298 0.000 1.059 13 A CA -0.016 52.215 52.037 0.324 0.000 0.698 13 A CB 1.301 20.669 19.000 0.612 0.000 1.289 13 A HN 2.405 nan 8.150 nan 0.000 0.404 14 V N -0.963 119.152 119.914 0.334 0.000 3.158 14 V HA 0.860 5.004 4.120 0.040 0.000 0.311 14 V C 0.388 176.632 176.094 0.250 0.000 1.181 14 V CA 0.143 62.615 62.300 0.287 0.000 1.054 14 V CB 1.345 33.344 31.823 0.293 0.000 1.085 14 V HN 0.859 nan 8.190 nan 0.000 0.446 15 S N -0.479 115.359 115.700 0.229 0.000 2.655 15 S HA 0.136 4.631 4.470 0.040 0.000 0.231 15 S C 0.553 175.239 174.600 0.143 0.000 1.044 15 S CA 0.881 59.205 58.200 0.206 0.000 0.910 15 S CB -0.197 63.169 63.200 0.277 0.000 0.833 15 S HN 1.017 nan 8.310 nan 0.000 0.581 16 D N 2.359 122.826 120.400 0.112 0.000 2.376 16 D HA 0.013 4.677 4.640 0.040 0.000 0.278 16 D C 0.163 176.508 176.300 0.074 0.000 1.384 16 D CA 0.205 54.248 54.000 0.073 0.000 1.033 16 D CB -0.132 40.694 40.800 0.043 0.000 1.102 16 D HN 0.233 nan 8.370 nan 0.000 0.530 17 L N 2.763 124.026 121.223 0.066 0.000 2.653 17 L HA 0.060 4.424 4.340 0.040 0.000 0.232 17 L C 1.919 178.807 176.870 0.029 0.000 1.169 17 L CA -0.210 54.662 54.840 0.054 0.000 0.951 17 L CB -0.117 41.978 42.059 0.059 0.000 1.181 17 L HN 0.226 nan 8.230 nan 0.000 0.460 18 S N 0.014 115.729 115.700 0.024 0.000 2.465 18 S HA -0.115 4.380 4.470 0.040 0.000 0.241 18 S C 1.658 176.259 174.600 0.002 0.000 1.000 18 S CA 1.796 60.003 58.200 0.012 0.000 0.964 18 S CB -0.184 63.022 63.200 0.010 0.000 0.763 18 S HN 0.655 nan 8.310 nan 0.000 0.512 19 T N -2.940 111.613 114.554 -0.002 0.000 3.252 19 T HA 0.540 4.914 4.350 0.040 0.000 0.286 19 T C 1.097 175.778 174.700 -0.033 0.000 1.013 19 T CA 0.364 62.454 62.100 -0.016 0.000 0.914 19 T CB 0.596 69.453 68.868 -0.019 0.000 1.131 19 T HN 0.374 nan 8.240 nan 0.000 0.529 20 G N 1.059 109.843 108.800 -0.026 0.000 2.179 20 G HA2 -0.217 3.768 3.960 0.040 0.000 0.260 20 G HA3 -0.217 3.768 3.960 0.040 0.000 0.260 20 G C -0.102 174.758 174.900 -0.066 0.000 0.977 20 G CA -0.029 45.047 45.100 -0.040 0.000 0.641 20 G HN 0.571 nan 8.290 nan 0.000 0.533 21 L N 2.292 123.470 121.223 -0.075 0.000 2.473 21 L HA 0.421 4.785 4.340 0.040 0.000 0.268 21 L C -0.385 176.460 176.870 -0.041 0.000 1.215 21 L CA -1.010 53.746 54.840 -0.139 0.000 0.823 21 L CB 0.101 42.079 42.059 -0.136 0.000 1.099 21 L HN 0.086 nan 8.230 nan 0.000 0.483 22 P HA 0.190 nan 4.420 nan 0.000 0.307 22 P C -0.125 177.315 177.300 0.233 0.000 1.306 22 P CA -0.347 62.812 63.100 0.099 0.000 0.742 22 P CB 0.562 32.339 31.700 0.128 0.000 1.349 23 S N -1.941 113.929 115.700 0.283 0.000 2.456 23 S HA 0.172 4.666 4.470 0.040 0.000 0.224 23 S C 0.223 175.111 174.600 0.479 0.000 1.035 23 S CA 0.407 58.804 58.200 0.328 0.000 0.940 23 S CB -0.309 63.041 63.200 0.249 0.000 0.799 23 S HN 0.549 nan 8.310 nan 0.000 0.508 24 F N 1.160 121.305 119.950 0.326 0.000 2.588 24 F HA 0.567 5.118 4.527 0.039 0.000 0.314 24 F C -1.984 174.046 175.800 0.384 0.000 1.134 24 F CA -1.310 56.850 58.000 0.267 0.000 0.961 24 F CB 0.962 40.055 39.000 0.154 0.000 1.239 24 F HN 0.252 nan 8.300 nan 0.000 0.448 25 W N 4.960 125.866 121.300 -0.657 0.000 3.038 25 W HA 0.959 5.643 4.660 0.039 0.000 0.347 25 W C -1.938 174.231 176.519 -0.585 0.000 1.219 25 W CA -1.009 56.111 57.345 -0.375 0.000 1.142 25 W CB 1.112 30.502 29.460 -0.118 0.000 1.484 25 W HN 0.842 nan 8.180 nan 0.000 0.586 26 A N 1.208 123.981 122.820 -0.078 0.000 2.610 26 A HA 0.856 5.200 4.320 0.040 0.000 0.291 26 A C -0.909 176.764 177.584 0.148 0.000 1.086 26 A CA -0.336 51.624 52.037 -0.129 0.000 0.677 26 A CB 1.336 20.244 19.000 -0.153 0.000 1.278 26 A HN 1.302 nan 8.150 nan 0.000 0.414 27 T N -1.173 113.470 114.554 0.148 0.000 2.952 27 T HA 0.724 5.098 4.350 0.040 0.000 0.305 27 T C -0.023 174.654 174.700 -0.039 0.000 1.064 27 T CA 0.019 62.170 62.100 0.086 0.000 1.008 27 T CB 1.532 70.567 68.868 0.279 0.000 1.078 27 T HN 1.803 nan 8.240 nan 0.000 0.459 28 G N 1.198 109.745 108.800 -0.422 0.000 2.348 28 G HA2 0.584 4.568 3.960 0.040 0.000 0.312 28 G HA3 0.584 4.568 3.960 0.040 0.000 0.312 28 G C -1.568 172.959 174.900 -0.622 0.000 1.126 28 G CA -0.897 43.858 45.100 -0.575 0.000 0.865 28 G HN 0.663 nan 8.290 nan 0.000 0.474 29 W N 1.506 122.677 121.300 -0.214 0.000 2.739 29 W HA 0.547 5.233 4.660 0.042 0.000 0.331 29 W C -0.562 175.884 176.519 -0.123 0.000 1.049 29 W CA -0.758 56.513 57.345 -0.124 0.000 1.234 29 W CB 1.908 31.256 29.460 -0.187 0.000 1.404 29 W HN 0.160 nan 8.180 nan 0.000 0.477 30 L N 4.005 125.226 121.223 -0.002 0.000 2.298 30 L HA 0.628 4.992 4.340 0.040 0.000 0.284 30 L C 1.142 178.092 176.870 0.133 0.000 1.013 30 L CA -0.127 54.650 54.840 -0.105 0.000 0.824 30 L CB 0.889 42.701 42.059 -0.412 0.000 1.221 30 L HN 0.805 nan 8.230 nan 0.000 0.418 31 G N 3.063 111.956 108.800 0.154 0.000 2.627 31 G HA2 -0.403 3.581 3.960 0.040 0.000 0.312 31 G HA3 -0.403 3.581 3.960 0.040 0.000 0.312 31 G C 0.808 175.889 174.900 0.300 0.000 1.299 31 G CA 0.474 45.692 45.100 0.196 0.000 0.989 31 G HN 0.874 nan 8.290 nan 0.000 0.547 32 A N 0.318 123.333 122.820 0.324 0.000 2.238 32 A HA 0.446 4.791 4.320 0.040 0.000 0.208 32 A C 1.200 179.207 177.584 0.706 0.000 1.177 32 A CA 1.744 54.041 52.037 0.433 0.000 0.804 32 A CB -0.422 18.721 19.000 0.238 0.000 0.823 32 A HN 1.047 nan 8.150 nan 0.000 0.482 33 Q N -0.334 119.821 119.800 0.591 0.000 2.333 33 Q HA 0.508 4.872 4.340 0.040 0.000 0.267 33 Q C -0.572 175.384 176.000 -0.073 0.000 1.012 33 Q CA -0.762 55.285 55.803 0.408 0.000 0.824 33 Q CB 1.176 30.188 28.738 0.457 0.000 1.290 33 Q HN 0.329 nan 8.270 nan 0.000 0.449 34 Q N 1.995 121.400 119.800 -0.658 0.000 2.352 34 Q HA 0.039 4.404 4.340 0.040 0.000 0.260 34 Q C -0.920 174.737 176.000 -0.571 0.000 0.976 34 Q CA 0.049 55.107 55.803 -1.242 0.000 0.881 34 Q CB 0.447 28.324 28.738 -1.435 0.000 1.235 34 Q HN 0.921 nan 8.270 nan 0.000 0.419 35 Y N 2.728 122.553 120.300 -0.792 0.000 2.610 35 Y HA 0.456 5.029 4.550 0.039 0.000 0.254 35 Y C -1.116 174.620 175.900 -0.275 0.000 1.110 35 Y CA -0.610 57.030 58.100 -0.765 0.000 1.238 35 Y CB 0.559 38.066 38.460 -1.588 0.000 1.322 35 Y HN 0.420 nan 8.280 nan 0.000 0.547 36 L N 0.621 121.241 121.223 -1.004 0.000 2.465 36 L HA 0.820 5.184 4.340 0.040 0.000 0.257 36 L C -1.393 175.274 176.870 -0.337 0.000 0.988 36 L CA -0.497 53.966 54.840 -0.628 0.000 0.827 36 L CB 2.619 44.112 42.059 -0.943 0.000 1.397 36 L HN 0.128 nan 8.230 nan 0.000 0.410 37 T N 1.190 115.687 114.554 -0.096 0.000 2.868 37 T HA 0.638 5.012 4.350 0.040 0.000 0.306 37 T C -2.078 172.740 174.700 0.195 0.000 1.224 37 T CA -0.286 61.830 62.100 0.026 0.000 1.012 37 T CB 1.426 70.280 68.868 -0.024 0.000 1.221 37 T HN 0.680 nan 8.240 nan 0.000 0.499 38 Y N 2.572 122.925 120.300 0.088 0.000 2.620 38 Y HA 0.525 5.099 4.550 0.039 0.000 0.331 38 Y C -1.459 174.547 175.900 0.177 0.000 1.173 38 Y CA -0.638 57.540 58.100 0.129 0.000 1.076 38 Y CB 1.296 39.854 38.460 0.164 0.000 1.336 38 Y HN 1.040 nan 8.280 nan 0.000 0.459 39 N N 2.342 120.906 118.700 -0.227 0.000 3.046 39 N HA 0.190 4.954 4.740 0.040 0.000 0.243 39 N C -0.898 174.499 175.510 -0.188 0.000 1.452 39 N CA -0.698 52.374 53.050 0.036 0.000 0.882 39 N CB 1.073 39.615 38.487 0.092 0.000 1.425 39 N HN 0.662 nan 8.380 nan 0.000 0.517 40 N N 0.615 119.391 118.700 0.126 0.000 2.396 40 N HA -0.089 4.675 4.740 0.040 0.000 0.180 40 N C 1.107 176.614 175.510 -0.005 0.000 1.028 40 N CA 0.760 53.863 53.050 0.088 0.000 0.893 40 N CB -0.027 38.583 38.487 0.205 0.000 0.967 40 N HN 0.541 nan 8.380 nan 0.000 0.440 41 L N 0.181 121.393 121.223 -0.018 0.000 2.049 41 L HA 0.090 4.455 4.340 0.040 0.000 0.203 41 L C 2.733 179.565 176.870 -0.065 0.000 1.074 41 L CA 0.631 55.454 54.840 -0.029 0.000 0.749 41 L CB -0.435 41.612 42.059 -0.019 0.000 0.907 41 L HN 0.036 nan 8.230 nan 0.000 0.439 42 R N 0.054 120.491 120.500 -0.106 0.000 2.189 42 R HA -0.081 4.283 4.340 0.040 0.000 0.218 42 R C 0.490 176.710 176.300 -0.135 0.000 1.074 42 R CA 0.270 56.303 56.100 -0.112 0.000 0.991 42 R CB 0.026 30.252 30.300 -0.124 0.000 0.883 42 R HN 0.381 nan 8.270 nan 0.000 0.457 43 Q N 0.164 119.836 119.800 -0.213 0.000 2.468 43 Q HA -0.218 4.146 4.340 0.040 0.000 0.256 43 Q C -0.558 175.361 176.000 -0.135 0.000 0.984 43 Q CA 1.423 57.113 55.803 -0.189 0.000 1.110 43 Q CB -1.220 27.486 28.738 -0.053 0.000 1.527 43 Q HN 0.621 nan 8.270 nan 0.000 0.535 44 E N -1.667 118.406 120.200 -0.211 0.000 2.372 44 E HA 0.646 5.021 4.350 0.040 0.000 0.279 44 E C -1.542 175.170 176.600 0.188 0.000 0.946 44 E CA 0.019 56.455 56.400 0.059 0.000 0.769 44 E CB 1.543 31.272 29.700 0.048 0.000 1.230 44 E HN 0.150 nan 8.360 nan 0.000 0.442 45 A N 3.822 126.923 122.820 0.468 0.000 2.276 45 A HA 0.472 4.816 4.320 0.040 0.000 0.300 45 A C -0.854 176.933 177.584 0.338 0.000 1.235 45 A CA -0.373 51.991 52.037 0.544 0.000 0.867 45 A CB 0.529 19.890 19.000 0.602 0.000 1.137 45 A HN 0.588 nan 8.150 nan 0.000 0.527 46 D N 3.218 123.639 120.400 0.035 0.000 2.527 46 D HA 0.478 5.142 4.640 0.040 0.000 0.233 46 D C -2.818 173.016 176.300 -0.777 0.000 1.063 46 D CA -1.074 52.631 54.000 -0.492 0.000 0.880 46 D CB 2.062 42.669 40.800 -0.320 0.000 1.457 46 D HN 0.310 nan 8.370 nan 0.000 0.475 47 P HA 0.098 nan 4.420 nan 0.000 0.271 47 P C -0.366 176.774 177.300 -0.266 0.000 1.216 47 P CA -0.187 62.502 63.100 -0.685 0.000 0.776 47 P CB 0.667 31.960 31.700 -0.679 0.000 0.881 48 C N 2.984 122.245 119.300 -0.064 0.000 2.330 48 C HA 0.528 5.012 4.460 0.040 0.000 0.344 48 C C 2.031 177.066 174.990 0.074 0.000 1.273 48 C CA 0.980 59.974 59.018 -0.039 0.000 1.879 48 C CB 0.038 27.721 27.740 -0.094 0.000 2.376 48 C HN 0.964 nan 8.230 nan 0.000 0.534 49 G N 3.154 111.941 108.800 -0.021 0.000 2.738 49 G HA2 -0.356 3.628 3.960 0.040 0.000 0.391 49 G HA3 -0.356 3.628 3.960 0.040 0.000 0.391 49 G C 1.567 176.456 174.900 -0.019 0.000 1.049 49 G CA 1.517 46.600 45.100 -0.028 0.000 0.855 49 G HN 1.488 nan 8.290 nan 0.000 0.757 50 A N -1.367 121.419 122.820 -0.056 0.000 2.159 50 A HA -0.127 4.217 4.320 0.040 0.000 0.222 50 A C 2.067 179.425 177.584 -0.377 0.000 1.163 50 A CA 2.376 54.273 52.037 -0.235 0.000 0.664 50 A CB -0.603 18.157 19.000 -0.399 0.000 0.803 50 A HN 0.724 nan 8.150 nan 0.000 0.470 51 W N -1.195 120.101 121.300 -0.006 0.000 2.942 51 W HA 0.284 4.966 4.660 0.037 0.000 0.263 51 W C 1.783 178.319 176.519 0.027 0.000 1.296 51 W CA -0.158 57.219 57.345 0.054 0.000 1.504 51 W CB -0.240 29.305 29.460 0.140 0.000 1.096 51 W HN 0.192 nan 8.180 nan 0.000 0.639 52 I N -0.818 119.770 120.570 0.030 0.000 2.248 52 I HA -0.315 3.879 4.170 0.040 0.000 0.248 52 I C 1.503 177.478 176.117 -0.238 0.000 1.107 52 I CA 1.702 62.867 61.300 -0.225 0.000 1.373 52 I CB -0.351 37.360 38.000 -0.482 0.000 1.055 52 I HN 0.081 nan 8.210 nan 0.000 0.418 53 W N 0.984 122.258 121.300 -0.044 0.000 3.256 53 W HA 0.073 4.753 4.660 0.034 0.000 0.269 53 W C 1.344 177.830 176.519 -0.056 0.000 1.310 53 W CA -0.591 56.715 57.345 -0.065 0.000 1.673 53 W CB 0.044 29.436 29.460 -0.114 0.000 1.115 53 W HN 0.071 nan 8.180 nan 0.000 0.686 54 E N 1.490 121.789 120.200 0.165 0.000 2.422 54 E HA -0.045 4.329 4.350 0.040 0.000 0.260 54 E C -0.562 176.108 176.600 0.117 0.000 1.108 54 E CA 0.106 56.574 56.400 0.113 0.000 0.943 54 E CB 0.429 30.252 29.700 0.205 0.000 0.961 54 E HN -0.036 nan 8.360 nan 0.000 0.443 55 N N 2.858 121.593 118.700 0.059 0.000 2.437 55 N HA 0.179 4.943 4.740 0.040 0.000 0.259 55 N C -0.933 174.559 175.510 -0.030 0.000 0.983 55 N CA -0.442 52.628 53.050 0.033 0.000 0.937 55 N CB 1.414 39.912 38.487 0.018 0.000 1.122 55 N HN 0.319 nan 8.380 nan 0.000 0.499 56 Q N 0.358 120.130 119.800 -0.047 0.000 2.552 56 Q HA 0.493 4.857 4.340 0.040 0.000 0.289 56 Q C -0.199 175.703 176.000 -0.164 0.000 1.097 56 Q CA -0.942 54.762 55.803 -0.164 0.000 0.812 56 Q CB 1.973 30.559 28.738 -0.254 0.000 1.460 56 Q HN 0.425 nan 8.270 nan 0.000 0.452 57 V N -0.353 119.373 119.914 -0.314 0.000 3.185 57 V HA 0.159 4.303 4.120 0.040 0.000 0.305 57 V C 1.470 177.327 176.094 -0.395 0.000 1.090 57 V CA 0.505 62.542 62.300 -0.438 0.000 1.107 57 V CB 0.440 31.712 31.823 -0.919 0.000 1.061 57 V HN 0.978 nan 8.190 nan 0.000 0.480 58 S N 1.745 117.282 115.700 -0.272 0.000 2.399 58 S HA -0.150 4.344 4.470 0.040 0.000 0.231 58 S C 1.351 175.969 174.600 0.031 0.000 1.022 58 S CA 1.541 59.721 58.200 -0.033 0.000 0.983 58 S CB -0.554 62.718 63.200 0.120 0.000 0.803 58 S HN 1.034 nan 8.310 nan 0.000 0.480 59 W N -0.327 121.045 121.300 0.119 0.000 3.316 59 W HA 0.297 4.969 4.660 0.020 0.000 0.327 59 W C 1.374 177.932 176.519 0.066 0.000 1.232 59 W CA -0.592 56.808 57.345 0.092 0.000 1.805 59 W CB -1.056 28.431 29.460 0.046 0.000 1.090 59 W HN 0.304 nan 8.180 nan 0.000 0.654 60 Y N 0.952 121.005 120.300 -0.412 0.000 2.053 60 Y HA -0.257 4.315 4.550 0.036 0.000 0.277 60 Y C 1.941 177.692 175.900 -0.248 0.000 1.159 60 Y CA 2.601 60.451 58.100 -0.415 0.000 1.125 60 Y CB -0.858 37.271 38.460 -0.552 0.000 0.969 60 Y HN -0.140 nan 8.280 nan 0.000 0.492 61 W N 0.994 122.425 121.300 0.219 0.000 2.595 61 W HA -0.038 4.643 4.660 0.035 0.000 0.257 61 W C 2.202 178.787 176.519 0.111 0.000 1.267 61 W CA 1.060 58.513 57.345 0.180 0.000 1.300 61 W CB -0.047 29.543 29.460 0.216 0.000 1.120 61 W HN 0.184 nan 8.180 nan 0.000 0.618 62 E N 0.451 120.814 120.200 0.272 0.000 2.028 62 E HA -0.201 4.173 4.350 0.040 0.000 0.191 62 E C 2.072 178.767 176.600 0.157 0.000 0.988 62 E CA 0.887 57.425 56.400 0.231 0.000 0.799 62 E CB -0.331 29.521 29.700 0.253 0.000 0.755 62 E HN 0.176 nan 8.360 nan 0.000 0.447 63 K N 0.811 121.278 120.400 0.112 0.000 2.057 63 K HA -0.165 4.180 4.320 0.040 0.000 0.207 63 K C 2.049 178.620 176.600 -0.047 0.000 1.049 63 K CA 0.971 57.278 56.287 0.033 0.000 0.931 63 K CB 0.051 32.590 32.500 0.065 0.000 0.714 63 K HN 0.088 nan 8.250 nan 0.000 0.440 64 E N -0.108 120.000 120.200 -0.154 0.000 2.051 64 E HA -0.133 4.241 4.350 0.040 0.000 0.192 64 E C 2.022 178.669 176.600 0.078 0.000 0.991 64 E CA 1.387 57.746 56.400 -0.068 0.000 0.799 64 E CB -0.332 29.296 29.700 -0.120 0.000 0.748 64 E HN 0.313 nan 8.360 nan 0.000 0.449 65 T N 0.501 115.163 114.554 0.181 0.000 2.746 65 T HA -0.164 4.211 4.350 0.040 0.000 0.267 65 T C 2.037 176.823 174.700 0.142 0.000 1.039 65 T CA 2.011 64.260 62.100 0.248 0.000 1.142 65 T CB -0.475 68.580 68.868 0.311 0.000 0.866 65 T HN 0.291 nan 8.240 nan 0.000 0.444 66 T N 1.039 115.652 114.554 0.098 0.000 2.821 66 T HA -0.131 4.243 4.350 0.040 0.000 0.267 66 T C 1.631 176.332 174.700 0.001 0.000 1.046 66 T CA 1.318 63.450 62.100 0.054 0.000 1.139 66 T CB -0.496 68.400 68.868 0.047 0.000 0.871 66 T HN 0.126 nan 8.240 nan 0.000 0.454 67 D N 0.360 120.764 120.400 0.006 0.000 2.269 67 D HA 0.094 4.758 4.640 0.040 0.000 0.208 67 D C 1.907 178.116 176.300 -0.150 0.000 0.963 67 D CA 0.494 54.494 54.000 -0.001 0.000 0.864 67 D CB -0.119 40.783 40.800 0.170 0.000 0.936 67 D HN 0.411 nan 8.370 nan 0.000 0.505 68 L N -0.011 121.083 121.223 -0.215 0.000 2.375 68 L HA 0.038 4.402 4.340 0.040 0.000 0.215 68 L C 2.164 178.791 176.870 -0.406 0.000 1.108 68 L CA 0.470 55.027 54.840 -0.472 0.000 0.830 68 L CB 0.155 41.659 42.059 -0.925 0.000 0.959 68 L HN -0.123 nan 8.230 nan 0.000 0.457 69 K N -0.464 119.845 120.400 -0.151 0.000 2.097 69 K HA -0.096 4.249 4.320 0.040 0.000 0.205 69 K C 2.236 178.748 176.600 -0.146 0.000 1.050 69 K CA 1.338 57.614 56.287 -0.017 0.000 0.938 69 K CB 0.010 32.546 32.500 0.061 0.000 0.718 69 K HN 0.183 nan 8.250 nan 0.000 0.442 70 S N 1.415 117.007 115.700 -0.179 0.000 2.344 70 S HA -0.139 4.355 4.470 0.040 0.000 0.217 70 S C 1.707 176.116 174.600 -0.319 0.000 1.033 70 S CA 1.259 59.329 58.200 -0.217 0.000 1.017 70 S CB -0.164 62.913 63.200 -0.206 0.000 0.941 70 S HN 0.274 nan 8.310 nan 0.000 0.430 71 K N 1.062 121.228 120.400 -0.390 0.000 2.113 71 K HA -0.195 4.149 4.320 0.040 0.000 0.208 71 K C 2.276 178.524 176.600 -0.587 0.000 1.047 71 K CA 1.329 57.358 56.287 -0.430 0.000 0.928 71 K CB -0.262 31.980 32.500 -0.429 0.000 0.716 71 K HN 0.532 nan 8.250 nan 0.000 0.446 72 E N 1.613 121.331 120.200 -0.804 0.000 2.058 72 E HA -0.312 4.062 4.350 0.040 0.000 0.194 72 E C 2.203 178.457 176.600 -0.576 0.000 0.997 72 E CA 1.929 57.589 56.400 -1.234 0.000 0.801 72 E CB 0.015 29.362 29.700 -0.590 0.000 0.746 72 E HN 0.353 nan 8.360 nan 0.000 0.450 73 Q N 0.796 120.398 119.800 -0.329 0.000 2.084 73 Q HA -0.158 4.206 4.340 0.040 0.000 0.202 73 Q C 2.194 178.096 176.000 -0.164 0.000 0.978 73 Q CA 1.830 57.520 55.803 -0.188 0.000 0.844 73 Q CB -0.651 27.999 28.738 -0.148 0.000 0.898 73 Q HN 0.425 nan 8.270 nan 0.000 0.426 74 L N -0.884 120.175 121.223 -0.273 0.000 2.127 74 L HA -0.113 4.252 4.340 0.040 0.000 0.211 74 L C 2.078 178.964 176.870 0.027 0.000 1.089 74 L CA 1.018 55.620 54.840 -0.397 0.000 0.757 74 L CB -0.337 41.085 42.059 -1.062 0.000 0.899 74 L HN 0.233 nan 8.230 nan 0.000 0.434 75 F N -0.345 119.512 119.950 -0.156 0.000 2.187 75 F HA -0.093 4.458 4.527 0.041 0.000 0.295 75 F C 2.258 178.095 175.800 0.062 0.000 1.091 75 F CA 0.963 59.010 58.000 0.079 0.000 1.308 75 F CB -0.377 38.687 39.000 0.106 0.000 1.030 75 F HN -0.126 nan 8.300 nan 0.000 0.487 76 L N -0.325 120.984 121.223 0.144 0.000 2.083 76 L HA -0.217 4.148 4.340 0.040 0.000 0.209 76 L C 2.284 179.191 176.870 0.061 0.000 1.083 76 L CA 1.396 56.296 54.840 0.100 0.000 0.752 76 L CB -0.645 41.437 42.059 0.038 0.000 0.899 76 L HN 0.196 nan 8.230 nan 0.000 0.433 77 E N 0.252 120.483 120.200 0.052 0.000 2.007 77 E HA -0.248 4.126 4.350 0.040 0.000 0.194 77 E C 2.331 178.935 176.600 0.006 0.000 0.999 77 E CA 1.206 57.627 56.400 0.035 0.000 0.811 77 E CB -0.267 29.472 29.700 0.066 0.000 0.762 77 E HN 0.480 nan 8.360 nan 0.000 0.450 78 A N 1.980 124.826 122.820 0.044 0.000 1.896 78 A HA -0.256 4.088 4.320 0.040 0.000 0.220 78 A C 2.223 179.702 177.584 -0.175 0.000 1.206 78 A CA 1.600 53.566 52.037 -0.117 0.000 0.647 78 A CB -0.804 18.093 19.000 -0.173 0.000 0.828 78 A HN 0.191 nan 8.150 nan 0.000 0.455 79 I N 0.448 120.963 120.570 -0.092 0.000 2.118 79 I HA -0.322 3.872 4.170 0.040 0.000 0.241 79 I C 2.800 178.817 176.117 -0.166 0.000 1.070 79 I CA 2.468 63.696 61.300 -0.120 0.000 1.327 79 I CB -1.148 36.880 38.000 0.045 0.000 1.034 79 I HN 0.635 nan 8.210 nan 0.000 0.405 80 R N 0.126 120.578 120.500 -0.080 0.000 2.075 80 R HA -0.086 4.278 4.340 0.040 0.000 0.232 80 R C 1.950 178.184 176.300 -0.110 0.000 1.126 80 R CA 1.789 57.849 56.100 -0.067 0.000 0.963 80 R CB -1.323 28.964 30.300 -0.021 0.000 0.858 80 R HN 0.143 nan 8.270 nan 0.000 0.435 81 T N 1.133 115.612 114.554 -0.125 0.000 2.977 81 T HA 0.003 4.377 4.350 0.040 0.000 0.271 81 T C 1.626 176.211 174.700 -0.192 0.000 1.105 81 T CA 0.885 62.904 62.100 -0.135 0.000 1.116 81 T CB -0.006 68.780 68.868 -0.137 0.000 0.878 81 T HN 0.179 nan 8.240 nan 0.000 0.509 82 L N -0.060 120.981 121.223 -0.303 0.000 2.269 82 L HA 0.205 4.569 4.340 0.040 0.000 0.200 82 L C 2.573 179.161 176.870 -0.471 0.000 1.069 82 L CA 0.649 55.211 54.840 -0.463 0.000 0.804 82 L CB -0.072 41.526 42.059 -0.768 0.000 0.987 82 L HN 0.154 nan 8.230 nan 0.000 0.468 83 E N 0.154 120.087 120.200 -0.445 0.000 2.396 83 E HA -0.221 4.153 4.350 0.040 0.000 0.200 83 E C 1.452 178.080 176.600 0.048 0.000 1.023 83 E CA 1.195 57.562 56.400 -0.054 0.000 0.857 83 E CB 0.121 29.857 29.700 0.061 0.000 0.775 83 E HN 0.529 nan 8.360 nan 0.000 0.525 84 N N -0.971 117.708 118.700 -0.034 0.000 2.436 84 N HA -0.020 4.744 4.740 0.040 0.000 0.178 84 N C 1.612 177.122 175.510 0.001 0.000 1.026 84 N CA 0.323 53.370 53.050 -0.006 0.000 0.880 84 N CB 0.221 38.692 38.487 -0.027 0.000 1.061 84 N HN 0.128 nan 8.380 nan 0.000 0.434 85 Q N 0.132 119.916 119.800 -0.027 0.000 2.187 85 Q HA 0.120 4.484 4.340 0.040 0.000 0.199 85 Q C 0.254 176.272 176.000 0.031 0.000 0.957 85 Q CA 0.720 56.516 55.803 -0.012 0.000 0.857 85 Q CB 0.709 29.422 28.738 -0.042 0.000 0.929 85 Q HN 0.356 nan 8.270 nan 0.000 0.453 86 I N 0.610 121.228 120.570 0.080 0.000 2.646 86 I HA 0.205 4.399 4.170 0.040 0.000 0.299 86 I C -0.528 175.740 176.117 0.250 0.000 1.036 86 I CA -1.157 60.246 61.300 0.173 0.000 1.074 86 I CB 1.888 40.040 38.000 0.253 0.000 1.258 86 I HN -0.095 nan 8.210 nan 0.000 0.430 87 N N 2.835 121.613 118.700 0.130 0.000 2.499 87 N HA 0.609 5.373 4.740 0.040 0.000 0.281 87 N C -0.385 175.087 175.510 -0.064 0.000 1.098 87 N CA 0.583 53.666 53.050 0.055 0.000 0.979 87 N CB 1.196 39.694 38.487 0.018 0.000 1.121 87 N HN 0.899 nan 8.380 nan 0.000 0.466 88 G N 1.466 110.169 108.800 -0.161 0.000 3.225 88 G HA2 -0.106 3.878 3.960 0.040 0.000 0.686 88 G HA3 -0.106 3.878 3.960 0.040 0.000 0.686 88 G C -0.196 174.147 174.900 -0.928 0.000 1.105 88 G CA -0.508 44.365 45.100 -0.379 0.000 0.831 88 G HN 0.875 nan 8.290 nan 0.000 0.578 89 T N 0.002 114.193 114.554 -0.605 0.000 2.854 89 T HA 0.474 4.848 4.350 0.040 0.000 0.336 89 T C 0.296 174.450 174.700 -0.910 0.000 1.095 89 T CA 0.721 62.480 62.100 -0.568 0.000 1.118 89 T CB 0.467 69.230 68.868 -0.176 0.000 1.025 89 T HN 1.197 nan 8.240 nan 0.000 0.549 90 F N -1.213 118.734 119.950 -0.006 0.000 2.675 90 F HA 0.661 5.212 4.527 0.040 0.000 0.324 90 F C 0.279 176.086 175.800 0.012 0.000 1.106 90 F CA -1.339 56.645 58.000 -0.026 0.000 0.970 90 F CB 1.959 40.925 39.000 -0.057 0.000 1.385 90 F HN 0.541 nan 8.300 nan 0.000 0.489 91 T N 2.415 117.089 114.554 0.199 0.000 3.078 91 T HA 0.357 4.731 4.350 0.040 0.000 0.328 91 T C -1.124 173.644 174.700 0.114 0.000 0.987 91 T CA -0.310 61.881 62.100 0.152 0.000 1.049 91 T CB 0.640 69.574 68.868 0.110 0.000 1.011 91 T HN 0.481 nan 8.240 nan 0.000 0.463 92 L N 4.017 125.339 121.223 0.165 0.000 2.276 92 L HA 0.531 4.895 4.340 0.040 0.000 0.286 92 L C -0.339 176.758 176.870 0.378 0.000 1.061 92 L CA -0.187 54.768 54.840 0.191 0.000 0.807 92 L CB 0.888 43.046 42.059 0.165 0.000 1.177 92 L HN 0.624 nan 8.230 nan 0.000 0.429 93 Q N 3.128 123.157 119.800 0.382 0.000 2.421 93 Q HA 0.720 5.085 4.340 0.040 0.000 0.280 93 Q C -0.800 175.488 176.000 0.480 0.000 1.085 93 Q CA -0.868 55.151 55.803 0.361 0.000 0.807 93 Q CB 2.694 31.510 28.738 0.130 0.000 1.405 93 Q HN 0.737 nan 8.270 nan 0.000 0.419 94 G N 0.660 109.679 108.800 0.366 0.000 2.706 94 G HA2 0.614 4.598 3.960 0.040 0.000 0.297 94 G HA3 0.614 4.598 3.960 0.040 0.000 0.297 94 G C -2.050 172.819 174.900 -0.051 0.000 1.403 94 G CA -0.508 44.659 45.100 0.113 0.000 0.954 94 G HN 0.350 nan 8.290 nan 0.000 0.500 95 L N 2.047 123.158 121.223 -0.187 0.000 2.337 95 L HA 0.510 4.875 4.340 0.040 0.000 0.269 95 L C -0.736 176.128 176.870 -0.009 0.000 1.018 95 L CA -0.568 54.235 54.840 -0.061 0.000 0.876 95 L CB 1.049 43.056 42.059 -0.086 0.000 1.236 95 L HN 0.259 nan 8.230 nan 0.000 0.436 96 L N 3.422 124.720 121.223 0.126 0.000 2.307 96 L HA 0.913 5.277 4.340 0.040 0.000 0.284 96 L C 0.529 177.635 176.870 0.393 0.000 1.023 96 L CA -0.197 54.764 54.840 0.202 0.000 0.810 96 L CB 0.947 43.087 42.059 0.135 0.000 1.231 96 L HN 0.669 nan 8.230 nan 0.000 0.423 97 G N 1.863 110.860 108.800 0.329 0.000 2.325 97 G HA2 0.494 4.479 3.960 0.040 0.000 0.295 97 G HA3 0.494 4.479 3.960 0.040 0.000 0.295 97 G C -1.475 173.549 174.900 0.206 0.000 1.274 97 G CA 0.043 45.342 45.100 0.330 0.000 0.857 97 G HN 0.851 nan 8.290 nan 0.000 0.499 98 c N -1.745 116.951 118.600 0.160 0.000 3.318 98 c HA 0.935 5.529 4.570 0.040 0.000 0.322 98 c C -0.887 173.252 174.090 0.081 0.000 1.398 98 c CA -0.901 55.491 56.329 0.106 0.000 1.339 98 c CB 1.258 43.820 42.510 0.086 0.000 1.668 98 c HN 1.195 nan 8.230 nan 0.000 0.462 99 E N 0.050 120.287 120.200 0.062 0.000 2.367 99 E HA 0.685 5.059 4.350 0.040 0.000 0.273 99 E C -1.503 175.121 176.600 0.041 0.000 0.903 99 E CA -0.651 55.779 56.400 0.050 0.000 0.764 99 E CB 1.770 31.498 29.700 0.047 0.000 1.252 99 E HN 0.740 nan 8.360 nan 0.000 0.446 100 L N 2.534 123.778 121.223 0.035 0.000 2.331 100 L HA 0.458 4.822 4.340 0.040 0.000 0.278 100 L C 0.105 176.989 176.870 0.024 0.000 1.106 100 L CA -0.631 54.226 54.840 0.028 0.000 0.824 100 L CB 1.172 43.247 42.059 0.026 0.000 1.142 100 L HN 0.647 nan 8.230 nan 0.000 0.443 101 A N 6.355 129.188 122.820 0.021 0.000 2.492 101 A HA 0.267 4.611 4.320 0.040 0.000 0.254 101 A C -1.759 175.835 177.584 0.016 0.000 1.091 101 A CA -1.072 50.976 52.037 0.017 0.000 0.768 101 A CB -0.302 18.707 19.000 0.015 0.000 1.028 101 A HN 0.547 nan 8.150 nan 0.000 0.498 102 P HA 0.015 nan 4.420 nan 0.000 0.271 102 P C -0.708 176.599 177.300 0.011 0.000 1.601 102 P CA 0.685 63.793 63.100 0.013 0.000 0.856 102 P CB -0.446 31.262 31.700 0.012 0.000 1.820 103 D N -1.003 119.403 120.400 0.011 0.000 4.239 103 D HA -0.051 4.613 4.640 0.040 0.000 0.242 103 D C -0.840 175.466 176.300 0.010 0.000 1.453 103 D CA -0.598 53.407 54.000 0.010 0.000 0.841 103 D CB -1.314 39.491 40.800 0.008 0.000 1.362 103 D HN -0.123 nan 8.370 nan 0.000 0.855 104 N N 0.839 119.546 118.700 0.011 0.000 2.558 104 N HA -0.184 4.580 4.740 0.040 0.000 0.302 104 N C -0.854 174.662 175.510 0.011 0.000 1.322 104 N CA 1.762 54.818 53.050 0.011 0.000 0.687 104 N CB -0.358 38.135 38.487 0.009 0.000 0.992 104 N HN 0.656 nan 8.380 nan 0.000 0.524 105 S N -0.496 115.211 115.700 0.013 0.000 2.707 105 S HA 0.299 4.793 4.470 0.040 0.000 0.270 105 S C -1.181 173.430 174.600 0.017 0.000 1.031 105 S CA -0.328 57.880 58.200 0.013 0.000 0.866 105 S CB 1.175 64.382 63.200 0.011 0.000 1.114 105 S HN 0.526 nan 8.310 nan 0.000 0.465 106 S N 0.799 116.511 115.700 0.019 0.000 2.585 106 S HA 0.780 5.274 4.470 0.040 0.000 0.277 106 S C -0.949 173.669 174.600 0.030 0.000 1.241 106 S CA -0.556 57.661 58.200 0.028 0.000 1.041 106 S CB 0.281 63.499 63.200 0.032 0.000 0.987 106 S HN 0.549 nan 8.310 nan 0.000 0.512 107 L N 5.752 126.998 121.223 0.038 0.000 2.470 107 L HA 0.408 4.772 4.340 0.040 0.000 0.253 107 L C -2.158 174.744 176.870 0.055 0.000 1.163 107 L CA -1.701 53.162 54.840 0.039 0.000 0.932 107 L CB 1.723 43.803 42.059 0.035 0.000 1.213 107 L HN 0.536 nan 8.230 nan 0.000 0.485 108 P HA 0.233 nan 4.420 nan 0.000 0.274 108 P C -0.470 176.884 177.300 0.089 0.000 1.246 108 P CA -0.041 63.113 63.100 0.090 0.000 0.795 108 P CB 1.736 33.496 31.700 0.101 0.000 1.006 109 T N -0.083 114.538 114.554 0.112 0.000 2.993 109 T HA 0.624 4.998 4.350 0.040 0.000 0.312 109 T C -1.364 173.395 174.700 0.098 0.000 1.115 109 T CA -0.261 61.894 62.100 0.091 0.000 1.027 109 T CB 1.240 70.154 68.868 0.078 0.000 1.116 109 T HN 0.521 nan 8.240 nan 0.000 0.464 110 A N 2.749 125.607 122.820 0.065 0.000 2.626 110 A HA 0.651 4.995 4.320 0.040 0.000 0.293 110 A C -1.337 176.191 177.584 -0.094 0.000 1.111 110 A CA -0.498 51.538 52.037 -0.001 0.000 0.874 110 A CB 0.551 19.683 19.000 0.220 0.000 1.451 110 A HN 0.642 nan 8.150 nan 0.000 0.396 111 V N 1.851 121.566 119.914 -0.331 0.000 2.789 111 V HA 0.760 4.905 4.120 0.040 0.000 0.311 111 V C -1.032 174.775 176.094 -0.478 0.000 1.073 111 V CA -0.636 61.536 62.300 -0.214 0.000 0.921 111 V CB 1.906 33.708 31.823 -0.035 0.000 1.009 111 V HN 0.683 nan 8.190 nan 0.000 0.426 112 F N 1.682 121.759 119.950 0.213 0.000 2.532 112 F HA 0.880 5.431 4.527 0.040 0.000 0.321 112 F C 0.375 176.427 175.800 0.419 0.000 1.089 112 F CA -0.684 57.507 58.000 0.318 0.000 0.926 112 F CB 2.074 41.285 39.000 0.350 0.000 1.168 112 F HN 0.611 nan 8.300 nan 0.000 0.459 113 A N 2.518 125.639 122.820 0.501 0.000 2.374 113 A HA 0.884 5.228 4.320 0.040 0.000 0.317 113 A C -2.041 175.584 177.584 0.070 0.000 1.094 113 A CA -0.710 51.508 52.037 0.302 0.000 0.765 113 A CB 1.667 20.750 19.000 0.138 0.000 1.268 113 A HN 0.689 nan 8.150 nan 0.000 0.438 114 L N 1.669 122.757 121.223 -0.224 0.000 2.409 114 L HA 0.550 4.915 4.340 0.040 0.000 0.272 114 L C -0.393 176.336 176.870 -0.235 0.000 0.980 114 L CA 0.027 54.623 54.840 -0.407 0.000 0.826 114 L CB 0.987 42.430 42.059 -1.028 0.000 1.268 114 L HN 0.772 nan 8.230 nan 0.000 0.407 115 N N 4.245 122.879 118.700 -0.111 0.000 2.705 115 N HA -0.180 4.584 4.740 0.040 0.000 0.255 115 N C 1.006 176.468 175.510 -0.080 0.000 1.008 115 N CA 1.599 54.603 53.050 -0.077 0.000 0.742 115 N CB -0.990 37.438 38.487 -0.098 0.000 0.906 115 N HN 1.220 nan 8.380 nan 0.000 0.541 116 G N -1.541 107.230 108.800 -0.048 0.000 2.336 116 G HA2 -0.322 3.662 3.960 0.040 0.000 0.233 116 G HA3 -0.322 3.662 3.960 0.040 0.000 0.233 116 G C -0.124 174.752 174.900 -0.039 0.000 1.053 116 G CA 0.544 45.623 45.100 -0.034 0.000 0.625 116 G HN 0.556 nan 8.290 nan 0.000 0.511 117 E N 0.712 120.864 120.200 -0.081 0.000 2.227 117 E HA 0.512 4.887 4.350 0.040 0.000 0.268 117 E C -0.303 176.277 176.600 -0.034 0.000 0.907 117 E CA -0.786 55.570 56.400 -0.074 0.000 0.786 117 E CB 1.907 31.521 29.700 -0.144 0.000 1.191 117 E HN 0.321 nan 8.360 nan 0.000 0.411 118 E N 2.127 122.358 120.200 0.053 0.000 2.384 118 E HA 0.025 4.399 4.350 0.040 0.000 0.266 118 E C -0.601 176.139 176.600 0.233 0.000 1.012 118 E CA 0.119 56.629 56.400 0.184 0.000 0.901 118 E CB 0.390 30.188 29.700 0.163 0.000 0.967 118 E HN 0.565 nan 8.360 nan 0.000 0.435 119 F N 3.401 123.374 119.950 0.038 0.000 2.974 119 F HA 0.416 4.967 4.527 0.040 0.000 0.357 119 F C -0.786 175.179 175.800 0.275 0.000 1.114 119 F CA -0.704 57.356 58.000 0.100 0.000 1.099 119 F CB 0.094 38.996 39.000 -0.164 0.000 1.205 119 F HN 0.353 nan 8.300 nan 0.000 0.535 120 M N 1.046 120.455 119.600 -0.319 0.000 2.534 120 M HA 0.548 5.052 4.480 0.040 0.000 0.280 120 M C -1.839 174.585 176.300 0.207 0.000 1.217 120 M CA -0.321 54.804 55.300 -0.291 0.000 0.893 120 M CB 2.717 34.765 32.600 -0.919 0.000 1.730 120 M HN 0.114 nan 8.290 nan 0.000 0.483 121 R N 1.407 122.077 120.500 0.283 0.000 2.707 121 R HA 0.608 4.972 4.340 0.040 0.000 0.272 121 R C -2.113 174.429 176.300 0.403 0.000 1.011 121 R CA -0.621 55.694 56.100 0.359 0.000 0.893 121 R CB 2.687 33.096 30.300 0.182 0.000 1.233 121 R HN 0.613 nan 8.270 nan 0.000 0.464 122 F N 1.697 121.757 119.950 0.185 0.000 2.495 122 F HA 0.422 4.973 4.527 0.040 0.000 0.327 122 F C -0.633 175.107 175.800 -0.100 0.000 1.103 122 F CA -0.781 57.158 58.000 -0.101 0.000 0.949 122 F CB 1.556 40.506 39.000 -0.083 0.000 1.142 122 F HN 0.284 nan 8.300 nan 0.000 0.457 123 N N 7.394 125.619 118.700 -0.791 0.000 2.476 123 N HA 0.336 5.101 4.740 0.040 0.000 0.257 123 N C -2.131 172.827 175.510 -0.920 0.000 0.970 123 N CA -2.461 50.255 53.050 -0.558 0.000 0.938 123 N CB 2.111 40.378 38.487 -0.368 0.000 1.144 123 N HN 0.324 nan 8.380 nan 0.000 0.500 124 P HA -0.069 nan 4.420 nan 0.000 0.219 124 P C 0.892 178.074 177.300 -0.197 0.000 1.150 124 P CA 0.913 63.870 63.100 -0.239 0.000 0.814 124 P CB 0.887 32.639 31.700 0.085 0.000 0.787 125 R N 0.242 120.637 120.500 -0.175 0.000 2.056 125 R HA -0.048 4.316 4.340 0.040 0.000 0.227 125 R C 2.655 178.863 176.300 -0.154 0.000 1.149 125 R CA 2.344 58.372 56.100 -0.120 0.000 0.937 125 R CB -1.656 28.593 30.300 -0.086 0.000 0.835 125 R HN 0.285 nan 8.270 nan 0.000 0.430 126 T N -2.122 112.313 114.554 -0.199 0.000 2.962 126 T HA 0.003 4.377 4.350 0.040 0.000 0.270 126 T C 1.443 176.000 174.700 -0.238 0.000 1.088 126 T CA 0.935 62.925 62.100 -0.184 0.000 1.127 126 T CB -0.212 68.553 68.868 -0.172 0.000 0.883 126 T HN 0.523 nan 8.240 nan 0.000 0.493 127 G N 1.653 110.196 108.800 -0.429 0.000 2.198 127 G HA2 -0.241 3.744 3.960 0.040 0.000 0.257 127 G HA3 -0.241 3.744 3.960 0.040 0.000 0.257 127 G C -0.215 174.388 174.900 -0.496 0.000 1.042 127 G CA 0.136 44.938 45.100 -0.498 0.000 0.791 127 G HN 0.850 nan 8.290 nan 0.000 0.502 128 N N -0.430 117.905 118.700 -0.609 0.000 2.258 128 N HA 0.399 5.163 4.740 0.040 0.000 0.299 128 N C -0.482 174.873 175.510 -0.258 0.000 1.047 128 N CA -0.674 52.213 53.050 -0.273 0.000 0.814 128 N CB 1.295 39.717 38.487 -0.109 0.000 1.413 128 N HN 0.179 nan 8.380 nan 0.000 0.478 129 W N 2.250 123.589 121.300 0.065 0.000 2.335 129 W HA 0.276 4.960 4.660 0.040 0.000 0.306 129 W C -0.109 176.411 176.519 0.002 0.000 1.216 129 W CA -0.407 57.000 57.345 0.103 0.000 1.237 129 W CB 1.024 30.536 29.460 0.087 0.000 1.243 129 W HN 0.334 nan 8.180 nan 0.000 0.493 130 S N 1.721 117.534 115.700 0.189 0.000 2.638 130 S HA 0.931 5.425 4.470 0.040 0.000 0.298 130 S C 0.092 174.731 174.600 0.065 0.000 1.111 130 S CA -0.673 57.582 58.200 0.091 0.000 1.027 130 S CB 2.351 65.583 63.200 0.054 0.000 1.064 130 S HN 0.661 nan 8.310 nan 0.000 0.525 131 G N 0.225 109.045 108.800 0.034 0.000 2.378 131 G HA2 0.245 4.230 3.960 0.040 0.000 0.302 131 G HA3 0.245 4.230 3.960 0.040 0.000 0.302 131 G C -0.714 174.185 174.900 -0.002 0.000 1.669 131 G CA -0.726 44.401 45.100 0.045 0.000 0.920 131 G HN 0.630 nan 8.290 nan 0.000 0.697 132 E N 0.070 120.225 120.200 -0.075 0.000 2.403 132 E HA 0.215 4.590 4.350 0.040 0.000 0.188 132 E C -0.524 175.637 176.600 -0.733 0.000 1.056 132 E CA -0.296 55.868 56.400 -0.392 0.000 0.892 132 E CB 0.272 29.682 29.700 -0.484 0.000 1.049 132 E HN 0.417 nan 8.360 nan 0.000 0.465 133 W N -1.321 120.010 121.300 0.051 0.000 2.820 133 W HA 0.356 5.041 4.660 0.040 0.000 0.350 133 W C -1.945 174.608 176.519 0.057 0.000 1.116 133 W CA -2.037 55.355 57.345 0.078 0.000 1.146 133 W CB 0.127 29.684 29.460 0.162 0.000 1.433 133 W HN -0.176 nan 8.180 nan 0.000 0.561 134 P HA -0.194 nan 4.420 nan 0.000 0.214 134 P C 0.995 178.392 177.300 0.162 0.000 1.163 134 P CA 2.080 65.280 63.100 0.166 0.000 0.883 134 P CB 0.384 32.176 31.700 0.153 0.000 0.788 135 E N -1.133 119.205 120.200 0.231 0.000 2.160 135 E HA -0.146 4.228 4.350 0.040 0.000 0.195 135 E C 1.850 178.614 176.600 0.273 0.000 0.991 135 E CA 1.664 58.174 56.400 0.184 0.000 0.810 135 E CB -1.262 28.486 29.700 0.081 0.000 0.742 135 E HN 0.271 nan 8.360 nan 0.000 0.466 136 T N 0.918 115.678 114.554 0.344 0.000 2.803 136 T HA -0.163 4.211 4.350 0.040 0.000 0.269 136 T C 1.160 175.813 174.700 -0.078 0.000 1.052 136 T CA 1.493 63.614 62.100 0.035 0.000 1.136 136 T CB -0.214 68.685 68.868 0.052 0.000 0.864 136 T HN 0.124 nan 8.240 nan 0.000 0.467 137 D N 0.676 121.063 120.400 -0.022 0.000 2.120 137 D HA 0.100 4.764 4.640 0.040 0.000 0.202 137 D C 2.186 178.405 176.300 -0.135 0.000 0.972 137 D CA 0.462 54.417 54.000 -0.075 0.000 0.837 137 D CB -0.270 40.508 40.800 -0.036 0.000 0.989 137 D HN 0.324 nan 8.370 nan 0.000 0.469 138 I N 0.683 121.186 120.570 -0.111 0.000 2.052 138 I HA -0.294 3.900 4.170 0.040 0.000 0.235 138 I C 2.498 178.433 176.117 -0.303 0.000 1.046 138 I CA 1.014 62.214 61.300 -0.167 0.000 1.308 138 I CB -0.546 37.369 38.000 -0.141 0.000 1.031 138 I HN -0.101 nan 8.210 nan 0.000 0.395 139 V N 1.181 120.863 119.914 -0.386 0.000 2.261 139 V HA -0.236 3.908 4.120 0.040 0.000 0.246 139 V C 2.623 178.080 176.094 -1.062 0.000 1.047 139 V CA 2.298 64.146 62.300 -0.754 0.000 1.015 139 V CB -1.584 29.783 31.823 -0.760 0.000 0.642 139 V HN 0.643 nan 8.190 nan 0.000 0.446 140 G N -0.356 107.948 108.800 -0.827 0.000 2.475 140 G HA2 -0.315 3.669 3.960 0.040 0.000 0.220 140 G HA3 -0.315 3.669 3.960 0.040 0.000 0.220 140 G C 1.403 175.952 174.900 -0.585 0.000 1.125 140 G CA 1.394 46.007 45.100 -0.811 0.000 0.755 140 G HN 0.573 nan 8.290 nan 0.000 0.565 141 N N -0.610 117.853 118.700 -0.395 0.000 2.333 141 N HA 0.041 4.805 4.740 0.040 0.000 0.178 141 N C 1.845 177.215 175.510 -0.234 0.000 1.018 141 N CA 0.094 53.002 53.050 -0.236 0.000 0.882 141 N CB -0.141 38.254 38.487 -0.153 0.000 0.984 141 N HN 0.199 nan 8.380 nan 0.000 0.434 142 L N -0.241 120.788 121.223 -0.323 0.000 2.046 142 L HA -0.095 4.269 4.340 0.040 0.000 0.208 142 L C 1.303 178.131 176.870 -0.072 0.000 1.077 142 L CA 1.586 56.299 54.840 -0.211 0.000 0.747 142 L CB -0.616 41.278 42.059 -0.275 0.000 0.896 142 L HN 0.254 nan 8.230 nan 0.000 0.432 143 W N -0.919 120.113 121.300 -0.447 0.000 2.452 143 W HA -0.032 4.654 4.660 0.042 0.000 0.313 143 W C 2.580 178.895 176.519 -0.340 0.000 1.176 143 W CA 0.754 57.802 57.345 -0.495 0.000 1.350 143 W CB -1.369 27.529 29.460 -0.936 0.000 1.148 143 W HN 0.168 nan 8.180 nan 0.000 0.498 144 M N 0.813 120.319 119.600 -0.157 0.000 2.426 144 M HA -0.201 4.303 4.480 0.040 0.000 0.261 144 M C 0.825 177.180 176.300 0.092 0.000 1.068 144 M CA 1.574 56.947 55.300 0.122 0.000 1.066 144 M CB -0.235 32.457 32.600 0.154 0.000 1.399 144 M HN -0.186 nan 8.290 nan 0.000 0.449 145 K N 1.041 121.455 120.400 0.023 0.000 2.708 145 K HA 0.138 4.483 4.320 0.040 0.000 0.219 145 K C -0.729 175.889 176.600 0.029 0.000 1.068 145 K CA 0.080 56.378 56.287 0.019 0.000 1.212 145 K CB 0.177 32.669 32.500 -0.013 0.000 0.978 145 K HN 0.466 nan 8.250 nan 0.000 0.475 146 Q N -0.531 119.302 119.800 0.054 0.000 2.263 146 Q HA 0.146 4.510 4.340 0.040 0.000 0.266 146 Q C -2.280 173.762 176.000 0.069 0.000 1.002 146 Q CA -1.886 53.943 55.803 0.044 0.000 0.790 146 Q CB 2.072 30.826 28.738 0.026 0.000 1.272 146 Q HN -0.080 nan 8.270 nan 0.000 0.435 147 P HA -0.245 nan 4.420 nan 0.000 0.215 147 P C 0.823 178.161 177.300 0.064 0.000 1.157 147 P CA 1.342 64.476 63.100 0.056 0.000 0.874 147 P CB 0.453 32.173 31.700 0.034 0.000 0.790 148 E N -0.235 119.991 120.200 0.042 0.000 2.038 148 E HA -0.193 4.181 4.350 0.040 0.000 0.195 148 E C 1.987 178.625 176.600 0.062 0.000 1.000 148 E CA 1.362 57.783 56.400 0.034 0.000 0.803 148 E CB -1.390 28.311 29.700 0.002 0.000 0.750 148 E HN 0.108 nan 8.360 nan 0.000 0.448 149 A N 2.218 125.083 122.820 0.074 0.000 2.459 149 A HA -0.375 3.969 4.320 0.040 0.000 0.242 149 A C 2.464 180.192 177.584 0.239 0.000 1.846 149 A CA 3.721 55.849 52.037 0.151 0.000 1.011 149 A CB -1.591 17.567 19.000 0.264 0.000 0.686 149 A HN 0.383 nan 8.150 nan 0.000 0.510 150 A N -1.234 121.813 122.820 0.379 0.000 1.896 150 A HA -0.313 4.032 4.320 0.040 0.000 0.220 150 A C 2.273 179.987 177.584 0.215 0.000 1.206 150 A CA 2.985 55.215 52.037 0.322 0.000 0.647 150 A CB -0.752 18.405 19.000 0.261 0.000 0.828 150 A HN 0.718 nan 8.150 nan 0.000 0.455 151 R N -0.348 120.235 120.500 0.139 0.000 2.113 151 R HA -0.194 4.170 4.340 0.040 0.000 0.231 151 R C 2.302 178.655 176.300 0.087 0.000 1.129 151 R CA 2.060 58.216 56.100 0.093 0.000 0.915 151 R CB -0.340 29.997 30.300 0.062 0.000 0.837 151 R HN 0.541 nan 8.270 nan 0.000 0.430 152 K N 0.388 120.822 120.400 0.058 0.000 1.980 152 K HA -0.265 4.079 4.320 0.040 0.000 0.223 152 K C 2.042 178.671 176.600 0.048 0.000 1.052 152 K CA 2.090 58.398 56.287 0.036 0.000 0.974 152 K CB -0.617 31.877 32.500 -0.010 0.000 0.734 152 K HN 0.213 nan 8.250 nan 0.000 0.447 153 E N 0.871 121.051 120.200 -0.032 0.000 2.197 153 E HA -0.224 4.151 4.350 0.040 0.000 0.205 153 E C 2.074 178.699 176.600 0.042 0.000 1.029 153 E CA 1.818 58.127 56.400 -0.153 0.000 0.828 153 E CB -0.273 29.134 29.700 -0.489 0.000 0.737 153 E HN 0.267 nan 8.360 nan 0.000 0.464 154 S N -0.835 114.989 115.700 0.207 0.000 2.371 154 S HA -0.152 4.342 4.470 0.040 0.000 0.224 154 S C 1.934 176.645 174.600 0.184 0.000 1.029 154 S CA 1.331 59.716 58.200 0.308 0.000 0.978 154 S CB -0.278 63.062 63.200 0.234 0.000 0.833 154 S HN 0.433 nan 8.310 nan 0.000 0.466 155 E N -0.579 119.701 120.200 0.133 0.000 2.150 155 E HA -0.159 4.215 4.350 0.040 0.000 0.193 155 E C 1.810 178.466 176.600 0.093 0.000 0.985 155 E CA 0.991 57.443 56.400 0.087 0.000 0.814 155 E CB -0.304 29.431 29.700 0.058 0.000 0.752 155 E HN 0.647 nan 8.360 nan 0.000 0.466 156 F N 0.959 120.896 119.950 -0.023 0.000 2.126 156 F HA -0.187 4.365 4.527 0.042 0.000 0.299 156 F C 1.804 177.594 175.800 -0.017 0.000 1.096 156 F CA 1.448 59.414 58.000 -0.056 0.000 1.255 156 F CB 0.040 38.968 39.000 -0.120 0.000 0.997 156 F HN 0.010 nan 8.300 nan 0.000 0.479 157 L N -0.656 120.715 121.223 0.247 0.000 2.162 157 L HA -0.086 4.278 4.340 0.040 0.000 0.205 157 L C 2.102 179.019 176.870 0.078 0.000 1.086 157 L CA 0.695 55.642 54.840 0.179 0.000 0.778 157 L CB -0.397 41.817 42.059 0.258 0.000 0.928 157 L HN 0.154 nan 8.230 nan 0.000 0.446 158 L N -1.804 119.463 121.223 0.073 0.000 2.354 158 L HA 0.038 4.402 4.340 0.040 0.000 0.212 158 L C 1.981 178.857 176.870 0.012 0.000 1.091 158 L CA 0.614 55.478 54.840 0.041 0.000 0.828 158 L CB -0.206 41.879 42.059 0.043 0.000 0.973 158 L HN 0.167 nan 8.230 nan 0.000 0.461 159 T N -1.768 112.783 114.554 -0.006 0.000 3.205 159 T HA 0.022 4.396 4.350 0.040 0.000 0.238 159 T C 1.985 176.654 174.700 -0.052 0.000 0.974 159 T CA 0.698 62.786 62.100 -0.020 0.000 1.246 159 T CB 0.276 69.137 68.868 -0.012 0.000 1.007 159 T HN 0.076 nan 8.240 nan 0.000 0.414 160 S N 1.352 116.991 115.700 -0.102 0.000 2.351 160 S HA -0.191 4.303 4.470 0.040 0.000 0.220 160 S C 2.314 176.802 174.600 -0.187 0.000 1.035 160 S CA 1.291 59.393 58.200 -0.163 0.000 1.031 160 S CB -0.981 62.046 63.200 -0.288 0.000 0.928 160 S HN 0.607 nan 8.310 nan 0.000 0.433 161 c N 3.773 122.208 118.600 -0.274 0.000 2.328 161 c HA -0.100 4.494 4.570 0.040 0.000 0.276 161 c C -0.147 173.919 174.090 -0.041 0.000 1.173 161 c CA 1.847 58.079 56.329 -0.161 0.000 1.774 161 c CB -1.631 40.818 42.510 -0.102 0.000 2.009 161 c HN 0.477 nan 8.230 nan 0.000 0.436 162 P HA -0.135 nan 4.420 nan 0.000 0.221 162 P C 1.151 178.447 177.300 -0.006 0.000 1.145 162 P CA 1.727 64.827 63.100 -0.000 0.000 0.795 162 P CB -0.265 31.438 31.700 0.005 0.000 0.775 163 E N 0.174 120.364 120.200 -0.017 0.000 2.008 163 E HA -0.095 4.279 4.350 0.040 0.000 0.191 163 E C 2.389 178.973 176.600 -0.028 0.000 0.986 163 E CA 0.712 57.105 56.400 -0.011 0.000 0.807 163 E CB -0.212 29.491 29.700 0.005 0.000 0.766 163 E HN 0.188 nan 8.360 nan 0.000 0.450 164 R N 0.609 121.097 120.500 -0.020 0.000 2.119 164 R HA -0.216 4.149 4.340 0.040 0.000 0.246 164 R C 2.526 178.774 176.300 -0.085 0.000 1.146 164 R CA 1.217 57.304 56.100 -0.022 0.000 0.962 164 R CB -0.682 29.680 30.300 0.102 0.000 0.863 164 R HN 0.157 nan 8.270 nan 0.000 0.442 165 L N 1.095 122.328 121.223 0.017 0.000 1.989 165 L HA -0.145 4.220 4.340 0.040 0.000 0.211 165 L C 2.107 178.979 176.870 0.004 0.000 1.071 165 L CA 1.560 56.426 54.840 0.043 0.000 0.749 165 L CB -0.608 41.469 42.059 0.030 0.000 0.890 165 L HN 0.111 nan 8.230 nan 0.000 0.431 166 L N -0.141 121.072 121.223 -0.017 0.000 2.265 166 L HA 0.010 4.374 4.340 0.040 0.000 0.215 166 L C 2.166 179.005 176.870 -0.051 0.000 1.117 166 L CA 1.739 56.569 54.840 -0.017 0.000 0.782 166 L CB -1.090 40.964 42.059 -0.010 0.000 0.914 166 L HN 0.382 nan 8.230 nan 0.000 0.441 167 G N -2.869 105.851 108.800 -0.134 0.000 2.683 167 G HA2 -0.143 3.841 3.960 0.040 0.000 0.213 167 G HA3 -0.143 3.841 3.960 0.040 0.000 0.213 167 G C 1.323 176.069 174.900 -0.258 0.000 1.142 167 G CA 0.126 45.099 45.100 -0.211 0.000 0.793 167 G HN 0.471 nan 8.290 nan 0.000 0.534 168 H N -0.482 118.546 119.070 -0.070 0.000 2.525 168 H HA 0.172 4.753 4.556 0.042 0.000 0.275 168 H C 2.233 177.598 175.328 0.062 0.000 0.984 168 H CA 0.179 56.213 56.048 -0.023 0.000 1.264 168 H CB 0.353 30.008 29.762 -0.179 0.000 1.432 168 H HN 0.183 nan 8.280 nan 0.000 0.549 169 L N 1.058 122.351 121.223 0.118 0.000 2.072 169 L HA -0.075 4.289 4.340 0.040 0.000 0.205 169 L C 2.525 179.436 176.870 0.068 0.000 1.079 169 L CA 1.524 56.422 54.840 0.098 0.000 0.752 169 L CB -0.434 41.662 42.059 0.062 0.000 0.906 169 L HN 0.228 nan 8.230 nan 0.000 0.436 170 E N -0.360 119.859 120.200 0.032 0.000 2.028 170 E HA -0.149 4.225 4.350 0.040 0.000 0.190 170 E C 1.760 178.369 176.600 0.015 0.000 0.984 170 E CA 0.766 57.175 56.400 0.015 0.000 0.800 170 E CB 0.095 29.790 29.700 -0.008 0.000 0.758 170 E HN 0.391 nan 8.360 nan 0.000 0.448 171 R N -0.888 119.618 120.500 0.011 0.000 2.334 171 R HA 0.188 4.553 4.340 0.040 0.000 0.220 171 R C 1.249 177.577 176.300 0.047 0.000 0.917 171 R CA 0.455 56.562 56.100 0.011 0.000 1.073 171 R CB 0.844 31.130 30.300 -0.024 0.000 1.056 171 R HN 0.096 nan 8.270 nan 0.000 0.506 172 G N 0.157 109.016 108.800 0.098 0.000 3.342 172 G HA2 0.005 3.989 3.960 0.040 0.000 0.252 172 G HA3 0.005 3.989 3.960 0.040 0.000 0.252 172 G C 1.065 175.979 174.900 0.024 0.000 1.011 172 G CA -0.397 44.749 45.100 0.077 0.000 0.869 172 G HN 0.004 nan 8.290 nan 0.000 0.514 173 R N 0.660 121.194 120.500 0.057 0.000 2.159 173 R HA -0.243 4.121 4.340 0.040 0.000 0.252 173 R C 2.392 178.716 176.300 0.040 0.000 1.144 173 R CA 1.986 58.123 56.100 0.063 0.000 0.961 173 R CB -0.473 29.857 30.300 0.050 0.000 0.877 173 R HN 0.429 nan 8.270 nan 0.000 0.444 174 Q N -0.164 119.626 119.800 -0.016 0.000 2.197 174 Q HA -0.202 4.162 4.340 0.040 0.000 0.211 174 Q C 1.740 177.714 176.000 -0.044 0.000 0.993 174 Q CA 1.779 57.562 55.803 -0.033 0.000 0.883 174 Q CB -0.132 28.541 28.738 -0.109 0.000 0.916 174 Q HN 0.400 nan 8.270 nan 0.000 0.418 175 N N -0.528 118.084 118.700 -0.147 0.000 2.251 175 N HA -0.060 4.705 4.740 0.040 0.000 0.181 175 N C 1.477 177.039 175.510 0.086 0.000 1.019 175 N CA 0.744 53.679 53.050 -0.192 0.000 0.862 175 N CB -0.067 38.042 38.487 -0.629 0.000 0.992 175 N HN 0.126 nan 8.380 nan 0.000 0.429 176 L N 1.494 122.821 121.223 0.173 0.000 2.240 176 L HA 0.067 4.431 4.340 0.040 0.000 0.211 176 L C 1.674 178.713 176.870 0.282 0.000 1.106 176 L CA 1.207 56.218 54.840 0.284 0.000 0.793 176 L CB -0.976 41.240 42.059 0.263 0.000 0.927 176 L HN 0.235 nan 8.230 nan 0.000 0.446 177 E N -1.668 118.664 120.200 0.219 0.000 2.442 177 E HA -0.107 4.268 4.350 0.040 0.000 0.195 177 E C 0.519 177.262 176.600 0.239 0.000 1.030 177 E CA -0.438 56.077 56.400 0.191 0.000 0.869 177 E CB 0.203 29.980 29.700 0.128 0.000 0.857 177 E HN 0.363 nan 8.360 nan 0.000 0.505 178 W N 2.851 124.195 121.300 0.073 0.000 2.391 178 W HA -0.074 4.611 4.660 0.042 0.000 0.339 178 W C -0.385 176.250 176.519 0.192 0.000 1.252 178 W CA 0.756 58.134 57.345 0.056 0.000 1.304 178 W CB 0.407 29.822 29.460 -0.076 0.000 1.179 178 W HN -0.187 nan 8.180 nan 0.000 0.567 179 K N 4.294 124.233 120.400 -0.767 0.000 2.426 179 K HA 0.296 4.640 4.320 0.040 0.000 0.251 179 K C -1.337 174.733 176.600 -0.883 0.000 0.941 179 K CA -0.766 55.178 56.287 -0.573 0.000 0.808 179 K CB 2.512 34.823 32.500 -0.314 0.000 1.265 179 K HN 0.423 nan 8.250 nan 0.000 0.432 180 E N 3.238 123.249 120.200 -0.316 0.000 2.367 180 E HA 0.216 4.590 4.350 0.040 0.000 0.292 180 E C -2.746 173.974 176.600 0.199 0.000 0.900 180 E CA -1.930 54.395 56.400 -0.125 0.000 0.807 180 E CB 1.719 31.415 29.700 -0.007 0.000 1.337 180 E HN 0.216 nan 8.360 nan 0.000 0.394 181 P HA 0.205 nan 4.420 nan 0.000 0.272 181 P C -2.598 174.838 177.300 0.226 0.000 1.223 181 P CA -1.229 62.018 63.100 0.245 0.000 0.784 181 P CB 0.746 32.511 31.700 0.108 0.000 0.923 182 P HA 0.173 nan 4.420 nan 0.000 0.278 182 P C -0.647 176.742 177.300 0.147 0.000 1.258 182 P CA -0.379 62.817 63.100 0.160 0.000 0.811 182 P CB 0.733 32.313 31.700 -0.201 0.000 1.063 183 S N 1.745 117.590 115.700 0.241 0.000 2.438 183 S HA 0.450 4.944 4.470 0.040 0.000 0.316 183 S C 0.320 175.089 174.600 0.281 0.000 1.084 183 S CA -0.542 57.782 58.200 0.206 0.000 1.107 183 S CB 0.164 63.473 63.200 0.182 0.000 0.981 183 S HN 0.306 nan 8.310 nan 0.000 0.466 184 M N 3.128 122.836 119.600 0.180 0.000 2.359 184 M HA 0.569 5.073 4.480 0.040 0.000 0.322 184 M C 0.021 176.439 176.300 0.198 0.000 1.166 184 M CA -0.294 55.123 55.300 0.195 0.000 1.067 184 M CB 0.328 32.989 32.600 0.101 0.000 1.523 184 M HN 0.402 nan 8.290 nan 0.000 0.467 185 R N 1.744 122.380 120.500 0.227 0.000 2.603 185 R HA 0.434 4.798 4.340 0.040 0.000 0.280 185 R C -1.810 174.584 176.300 0.157 0.000 1.185 185 R CA -0.655 55.558 56.100 0.188 0.000 1.039 185 R CB 1.486 31.942 30.300 0.260 0.000 1.247 185 R HN 0.648 nan 8.270 nan 0.000 0.413 186 L N 1.875 123.154 121.223 0.093 0.000 2.334 186 L HA 0.641 5.005 4.340 0.040 0.000 0.275 186 L C -0.639 176.271 176.870 0.068 0.000 1.036 186 L CA 0.220 55.100 54.840 0.067 0.000 0.807 186 L CB 1.060 43.139 42.059 0.032 0.000 1.231 186 L HN 0.495 nan 8.230 nan 0.000 0.438 187 K N 2.935 123.372 120.400 0.062 0.000 2.556 187 K HA 0.814 5.158 4.320 0.040 0.000 0.274 187 K C -1.786 174.825 176.600 0.018 0.000 0.966 187 K CA -0.848 55.464 56.287 0.042 0.000 0.865 187 K CB 2.081 34.614 32.500 0.054 0.000 1.444 187 K HN 0.706 nan 8.250 nan 0.000 0.433 188 A N 1.970 124.787 122.820 -0.005 0.000 2.355 188 A HA 0.702 5.046 4.320 0.040 0.000 0.317 188 A C -0.927 176.645 177.584 -0.019 0.000 1.094 188 A CA -0.755 51.265 52.037 -0.029 0.000 0.764 188 A CB 0.862 19.824 19.000 -0.064 0.000 1.230 188 A HN 0.682 nan 8.150 nan 0.000 0.448 189 R N 2.384 122.868 120.500 -0.026 0.000 2.803 189 R HA 0.434 4.798 4.340 0.040 0.000 0.276 189 R C -2.239 174.045 176.300 -0.027 0.000 0.978 189 R CA -1.931 54.157 56.100 -0.020 0.000 0.939 189 R CB 1.098 31.386 30.300 -0.019 0.000 1.179 189 R HN 0.331 nan 8.270 nan 0.000 0.472 190 P HA -0.237 nan 4.420 nan 0.000 0.219 190 P C 0.704 177.988 177.300 -0.027 0.000 1.144 190 P CA 1.971 65.059 63.100 -0.019 0.000 0.806 190 P CB 0.123 31.816 31.700 -0.012 0.000 0.771 191 G N -0.759 108.022 108.800 -0.030 0.000 2.581 191 G HA2 -0.361 3.624 3.960 0.040 0.000 0.291 191 G HA3 -0.361 3.624 3.960 0.040 0.000 0.291 191 G C 0.450 175.333 174.900 -0.030 0.000 1.277 191 G CA 0.374 45.453 45.100 -0.036 0.000 0.959 191 G HN 0.497 nan 8.290 nan 0.000 0.554 192 N N 0.175 118.855 118.700 -0.033 0.000 2.255 192 N HA 0.366 5.130 4.740 0.040 0.000 0.260 192 N C 1.065 176.562 175.510 -0.023 0.000 1.288 192 N CA 0.965 53.999 53.050 -0.026 0.000 0.894 192 N CB 0.051 38.520 38.487 -0.029 0.000 1.033 192 N HN 1.331 nan 8.380 nan 0.000 0.477 193 S N -1.584 114.105 115.700 -0.019 0.000 2.489 193 S HA 0.445 4.940 4.470 0.040 0.000 0.277 193 S C 1.002 175.592 174.600 -0.017 0.000 1.230 193 S CA -0.225 57.965 58.200 -0.015 0.000 1.053 193 S CB 0.481 63.673 63.200 -0.012 0.000 0.955 193 S HN 1.049 nan 8.310 nan 0.000 0.488 194 G N 1.472 110.263 108.800 -0.015 0.000 2.187 194 G HA2 -0.272 3.712 3.960 0.040 0.000 0.261 194 G HA3 -0.272 3.712 3.960 0.040 0.000 0.261 194 G C 0.191 175.077 174.900 -0.022 0.000 1.000 194 G CA 0.602 45.693 45.100 -0.015 0.000 0.718 194 G HN 1.122 nan 8.290 nan 0.000 0.519 195 S N -1.891 113.792 115.700 -0.029 0.000 2.874 195 S HA 0.920 5.414 4.470 0.040 0.000 0.318 195 S C -0.232 174.339 174.600 -0.050 0.000 1.109 195 S CA 0.534 58.709 58.200 -0.043 0.000 0.878 195 S CB 1.996 65.168 63.200 -0.047 0.000 1.307 195 S HN 0.931 nan 8.310 nan 0.000 0.592 196 S N -0.329 115.328 115.700 -0.072 0.000 2.552 196 S HA 0.521 5.015 4.470 0.040 0.000 0.272 196 S C -1.855 172.683 174.600 -0.104 0.000 1.150 196 S CA -0.582 57.572 58.200 -0.076 0.000 0.849 196 S CB 1.543 64.697 63.200 -0.076 0.000 1.113 196 S HN 0.583 nan 8.310 nan 0.000 0.458 197 V N 2.682 122.544 119.914 -0.087 0.000 2.448 197 V HA 0.502 4.646 4.120 0.040 0.000 0.295 197 V C -0.623 175.422 176.094 -0.082 0.000 1.025 197 V CA -0.640 61.602 62.300 -0.097 0.000 0.859 197 V CB 1.317 33.100 31.823 -0.065 0.000 0.988 197 V HN 0.707 nan 8.190 nan 0.000 0.431 198 L N 4.257 125.417 121.223 -0.105 0.000 2.292 198 L HA 0.573 4.937 4.340 0.040 0.000 0.284 198 L C 0.085 176.994 176.870 0.065 0.000 1.065 198 L CA -0.043 54.787 54.840 -0.016 0.000 0.806 198 L CB 1.561 43.630 42.059 0.016 0.000 1.175 198 L HN 0.630 nan 8.230 nan 0.000 0.431 199 T N 1.338 115.944 114.554 0.087 0.000 2.809 199 T HA 0.188 4.562 4.350 0.040 0.000 0.284 199 T C -0.614 174.140 174.700 0.090 0.000 0.992 199 T CA -0.363 61.794 62.100 0.094 0.000 0.957 199 T CB 1.409 70.315 68.868 0.062 0.000 0.942 199 T HN 0.586 nan 8.240 nan 0.000 0.439 200 c N 4.545 123.161 118.600 0.026 0.000 2.225 200 c HA 0.780 5.374 4.570 0.040 0.000 0.323 200 c C 0.684 174.745 174.090 -0.047 0.000 1.164 200 c CA -0.481 55.806 56.329 -0.069 0.000 1.565 200 c CB -2.063 40.278 42.510 -0.282 0.000 2.124 200 c HN 1.017 nan 8.230 nan 0.000 0.461 201 A N 4.634 127.522 122.820 0.114 0.000 2.301 201 A HA 0.799 5.143 4.320 0.040 0.000 0.312 201 A C 0.013 177.666 177.584 0.114 0.000 1.182 201 A CA -0.200 51.901 52.037 0.107 0.000 0.826 201 A CB 0.692 19.754 19.000 0.104 0.000 1.134 201 A HN 1.425 nan 8.150 nan 0.000 0.501 202 A N 2.264 125.055 122.820 -0.047 0.000 2.287 202 A HA 0.731 5.076 4.320 0.040 0.000 0.317 202 A C -0.972 176.562 177.584 -0.082 0.000 1.220 202 A CA -0.360 51.685 52.037 0.012 0.000 0.835 202 A CB 0.093 18.994 19.000 -0.165 0.000 1.180 202 A HN 0.619 nan 8.150 nan 0.000 0.500 203 F N 1.278 121.354 119.950 0.210 0.000 2.450 203 F HA 0.445 4.996 4.527 0.040 0.000 0.332 203 F C 1.175 177.209 175.800 0.390 0.000 1.093 203 F CA -0.303 57.892 58.000 0.326 0.000 1.003 203 F CB 1.719 40.897 39.000 0.297 0.000 1.151 203 F HN 0.645 nan 8.300 nan 0.000 0.474 204 S N 2.400 118.405 115.700 0.509 0.000 3.255 204 S HA -0.216 4.279 4.470 0.040 0.000 0.358 204 S C -0.742 174.069 174.600 0.353 0.000 0.915 204 S CA 0.428 58.826 58.200 0.330 0.000 1.335 204 S CB -2.106 61.282 63.200 0.313 0.000 0.938 204 S HN 0.577 nan 8.310 nan 0.000 0.550 205 F N -1.194 118.889 119.950 0.221 0.000 2.563 205 F HA 0.754 5.305 4.527 0.041 0.000 0.316 205 F C 0.589 176.578 175.800 0.315 0.000 1.076 205 F CA -1.810 56.291 58.000 0.169 0.000 0.921 205 F CB 0.721 39.666 39.000 -0.090 0.000 1.209 205 F HN 0.106 nan 8.300 nan 0.000 0.462 206 Y N 2.162 122.639 120.300 0.295 0.000 2.433 206 Y HA 0.299 4.873 4.550 0.041 0.000 0.250 206 Y C -1.594 174.478 175.900 0.285 0.000 1.027 206 Y CA -0.199 58.080 58.100 0.297 0.000 1.040 206 Y CB -0.632 37.984 38.460 0.261 0.000 1.033 206 Y HN 0.372 nan 8.280 nan 0.000 0.469 207 P HA -0.087 nan 4.420 nan 0.000 0.252 207 P C -2.280 174.872 177.300 -0.245 0.000 1.147 207 P CA -0.009 62.784 63.100 -0.511 0.000 0.779 207 P CB 0.296 31.945 31.700 -0.085 0.000 0.733 208 P HA -0.171 nan 4.420 nan 0.000 0.224 208 P C -0.114 177.074 177.300 -0.185 0.000 1.142 208 P CA 1.223 63.965 63.100 -0.596 0.000 0.778 208 P CB -0.060 30.973 31.700 -1.111 0.000 0.764 209 E N 0.175 120.295 120.200 -0.133 0.000 2.328 209 E HA 0.293 4.667 4.350 0.040 0.000 0.265 209 E C -0.186 176.359 176.600 -0.092 0.000 1.057 209 E CA 0.276 56.624 56.400 -0.088 0.000 0.916 209 E CB -0.219 29.452 29.700 -0.048 0.000 0.993 209 E HN -0.023 nan 8.360 nan 0.000 0.446 210 L N 2.377 123.458 121.223 -0.235 0.000 2.505 210 L HA 0.446 4.811 4.340 0.040 0.000 0.259 210 L C -1.676 174.936 176.870 -0.429 0.000 0.952 210 L CA -0.509 54.074 54.840 -0.428 0.000 0.840 210 L CB 1.818 43.374 42.059 -0.838 0.000 1.358 210 L HN 0.307 nan 8.230 nan 0.000 0.409 211 K N 4.775 124.949 120.400 -0.376 0.000 2.483 211 K HA 0.517 4.861 4.320 0.040 0.000 0.256 211 K C -1.458 174.998 176.600 -0.239 0.000 0.961 211 K CA -0.369 55.765 56.287 -0.255 0.000 0.873 211 K CB 1.204 33.632 32.500 -0.120 0.000 1.107 211 K HN 0.319 nan 8.250 nan 0.000 0.432 212 F N 2.023 121.917 119.950 -0.094 0.000 2.384 212 F HA 0.384 4.936 4.527 0.041 0.000 0.338 212 F C 0.704 176.479 175.800 -0.041 0.000 1.103 212 F CA -0.365 57.579 58.000 -0.093 0.000 1.157 212 F CB 0.931 39.899 39.000 -0.054 0.000 1.167 212 F HN 0.292 nan 8.300 nan 0.000 0.529 213 R N 3.176 123.750 120.500 0.122 0.000 2.522 213 R HA 0.402 4.766 4.340 0.040 0.000 0.283 213 R C -1.849 174.458 176.300 0.012 0.000 1.074 213 R CA -0.602 55.560 56.100 0.103 0.000 0.925 213 R CB 0.996 31.330 30.300 0.057 0.000 1.205 213 R HN 0.539 nan 8.270 nan 0.000 0.436 214 F N 3.853 123.856 119.950 0.088 0.000 2.375 214 F HA 0.434 4.985 4.527 0.040 0.000 0.333 214 F C 0.122 175.977 175.800 0.091 0.000 1.104 214 F CA -0.189 57.874 58.000 0.106 0.000 1.149 214 F CB 1.174 40.254 39.000 0.133 0.000 1.190 214 F HN 0.217 nan 8.300 nan 0.000 0.533 215 L N 3.843 125.204 121.223 0.229 0.000 2.406 215 L HA 0.484 4.848 4.340 0.040 0.000 0.272 215 L C -0.538 176.349 176.870 0.028 0.000 0.980 215 L CA -0.702 54.202 54.840 0.106 0.000 0.831 215 L CB 2.050 44.133 42.059 0.039 0.000 1.253 215 L HN 0.529 nan 8.230 nan 0.000 0.406 216 R N 3.013 123.439 120.500 -0.124 0.000 2.338 216 R HA 0.313 4.678 4.340 0.040 0.000 0.317 216 R C 0.201 176.392 176.300 -0.182 0.000 0.968 216 R CA -0.374 55.483 56.100 -0.404 0.000 0.849 216 R CB 0.669 30.579 30.300 -0.649 0.000 1.128 216 R HN 0.646 nan 8.270 nan 0.000 0.448 217 N N 2.756 121.375 118.700 -0.134 0.000 2.661 217 N HA -0.258 4.507 4.740 0.040 0.000 0.249 217 N C 0.648 176.126 175.510 -0.053 0.000 1.142 217 N CA 1.847 54.851 53.050 -0.077 0.000 0.727 217 N CB -0.871 37.585 38.487 -0.052 0.000 1.099 217 N HN 1.027 nan 8.380 nan 0.000 0.558 218 G N -2.479 106.295 108.800 -0.043 0.000 2.313 218 G HA2 -0.273 3.711 3.960 0.040 0.000 0.215 218 G HA3 -0.273 3.711 3.960 0.040 0.000 0.215 218 G C -0.052 174.840 174.900 -0.014 0.000 1.023 218 G CA 0.124 45.210 45.100 -0.023 0.000 0.626 218 G HN 0.352 nan 8.290 nan 0.000 0.503 219 L N 1.769 122.980 121.223 -0.020 0.000 2.350 219 L HA 0.716 5.080 4.340 0.040 0.000 0.275 219 L C 1.352 178.227 176.870 0.008 0.000 1.099 219 L CA -0.503 54.333 54.840 -0.007 0.000 0.808 219 L CB 1.314 43.367 42.059 -0.010 0.000 1.149 219 L HN 0.453 nan 8.230 nan 0.000 0.442 220 A N 1.829 124.664 122.820 0.026 0.000 2.603 220 A HA 0.062 4.406 4.320 0.040 0.000 0.235 220 A C 0.863 178.486 177.584 0.065 0.000 1.035 220 A CA 0.749 52.818 52.037 0.054 0.000 0.755 220 A CB 0.169 19.198 19.000 0.047 0.000 0.954 220 A HN 0.757 nan 8.150 nan 0.000 0.511 221 S N 0.812 116.585 115.700 0.121 0.000 2.993 221 S HA 0.508 5.002 4.470 0.040 0.000 0.257 221 S C 0.374 175.066 174.600 0.153 0.000 0.997 221 S CA 1.185 59.465 58.200 0.134 0.000 1.191 221 S CB -0.820 62.479 63.200 0.165 0.000 1.143 221 S HN 2.621 nan 8.310 nan 0.000 0.655 222 G N 0.825 109.718 108.800 0.155 0.000 2.315 222 G HA2 0.085 4.069 3.960 0.040 0.000 0.296 222 G HA3 0.085 4.069 3.960 0.040 0.000 0.296 222 G C 0.046 175.070 174.900 0.207 0.000 1.289 222 G CA 0.245 45.421 45.100 0.127 0.000 0.996 222 G HN 0.935 nan 8.290 nan 0.000 0.487 223 S N -1.074 114.726 115.700 0.166 0.000 2.787 223 S HA 0.562 5.057 4.470 0.040 0.000 0.255 223 S C 1.741 176.472 174.600 0.218 0.000 1.051 223 S CA 1.175 59.514 58.200 0.232 0.000 1.124 223 S CB 0.569 63.855 63.200 0.143 0.000 1.104 223 S HN 2.882 nan 8.310 nan 0.000 0.623 224 G N 2.449 111.271 108.800 0.037 0.000 2.575 224 G HA2 -0.223 3.761 3.960 0.040 0.000 0.267 224 G HA3 -0.223 3.761 3.960 0.040 0.000 0.267 224 G C -0.875 174.014 174.900 -0.019 0.000 1.264 224 G CA 0.024 45.069 45.100 -0.092 0.000 0.935 224 G HN 0.580 nan 8.290 nan 0.000 0.568 225 N N -0.305 118.379 118.700 -0.027 0.000 2.623 225 N HA 0.418 5.182 4.740 0.040 0.000 0.256 225 N C 0.016 175.501 175.510 -0.041 0.000 1.045 225 N CA 0.125 53.167 53.050 -0.013 0.000 0.863 225 N CB 0.914 39.398 38.487 -0.005 0.000 1.182 225 N HN 0.942 nan 8.380 nan 0.000 0.523 226 C N 1.934 121.227 119.300 -0.011 0.000 2.657 226 C HA 0.546 5.030 4.460 0.040 0.000 0.420 226 C C 0.266 175.139 174.990 -0.195 0.000 1.323 226 C CA 0.386 59.395 59.018 -0.014 0.000 1.894 226 C CB -0.792 27.045 27.740 0.162 0.000 2.681 226 C HN 0.647 nan 8.230 nan 0.000 0.613 227 S N 3.011 118.426 115.700 -0.475 0.000 2.649 227 S HA 0.520 5.014 4.470 0.040 0.000 0.274 227 S C -0.604 173.422 174.600 -0.956 0.000 1.176 227 S CA -0.333 57.418 58.200 -0.748 0.000 0.988 227 S CB 1.773 64.371 63.200 -1.003 0.000 1.071 227 S HN 1.063 nan 8.310 nan 0.000 0.478 228 T N 1.669 115.945 114.554 -0.463 0.000 2.912 228 T HA 0.894 5.268 4.350 0.040 0.000 0.288 228 T C -0.024 174.668 174.700 -0.013 0.000 1.030 228 T CA -0.264 61.711 62.100 -0.208 0.000 1.020 228 T CB 1.467 70.312 68.868 -0.038 0.000 1.056 228 T HN 0.873 nan 8.240 nan 0.000 0.480 229 G N 2.684 111.625 108.800 0.236 0.000 2.684 229 G HA2 0.723 4.707 3.960 0.040 0.000 0.290 229 G HA3 0.723 4.707 3.960 0.040 0.000 0.290 229 G C -3.328 171.757 174.900 0.309 0.000 1.425 229 G CA -1.256 44.039 45.100 0.325 0.000 0.822 229 G HN 0.629 nan 8.290 nan 0.000 0.482 230 P HA 0.280 nan 4.420 nan 0.000 0.286 230 P C -0.318 176.918 177.300 -0.108 0.000 1.261 230 P CA -0.538 62.410 63.100 -0.254 0.000 0.821 230 P CB 2.280 33.836 31.700 -0.239 0.000 1.013 231 N N 1.153 119.748 118.700 -0.175 0.000 2.424 231 N HA 0.044 4.808 4.740 0.040 0.000 0.178 231 N C 1.537 177.020 175.510 -0.046 0.000 1.060 231 N CA 1.213 54.236 53.050 -0.044 0.000 0.901 231 N CB -0.310 38.185 38.487 0.013 0.000 0.979 231 N HN 0.754 nan 8.380 nan 0.000 0.451 232 G N 0.341 109.088 108.800 -0.088 0.000 2.199 232 G HA2 -0.285 3.699 3.960 0.040 0.000 0.254 232 G HA3 -0.285 3.699 3.960 0.040 0.000 0.254 232 G C 0.656 175.534 174.900 -0.037 0.000 0.982 232 G CA 0.559 45.630 45.100 -0.048 0.000 0.632 232 G HN 0.458 nan 8.290 nan 0.000 0.529 233 D N 0.601 120.980 120.400 -0.035 0.000 2.333 233 D HA 0.258 4.922 4.640 0.040 0.000 0.208 233 D C 2.026 178.317 176.300 -0.015 0.000 0.984 233 D CA 1.506 55.503 54.000 -0.006 0.000 0.873 233 D CB -0.393 40.427 40.800 0.033 0.000 0.935 233 D HN 1.357 nan 8.370 nan 0.000 0.521 234 G N 0.596 109.364 108.800 -0.052 0.000 2.218 234 G HA2 -0.248 3.737 3.960 0.040 0.000 0.216 234 G HA3 -0.248 3.737 3.960 0.040 0.000 0.216 234 G C 0.495 175.403 174.900 0.014 0.000 0.994 234 G CA 0.530 45.615 45.100 -0.025 0.000 0.637 234 G HN 0.560 nan 8.290 nan 0.000 0.505 235 S N -0.400 115.293 115.700 -0.012 0.000 2.719 235 S HA 0.882 5.376 4.470 0.040 0.000 0.285 235 S C -0.252 174.156 174.600 -0.320 0.000 1.137 235 S CA -0.657 57.592 58.200 0.083 0.000 1.012 235 S CB 1.652 64.939 63.200 0.145 0.000 1.134 235 S HN 0.466 nan 8.310 nan 0.000 0.544 236 F N -0.749 119.015 119.950 -0.311 0.000 2.598 236 F HA 0.566 5.117 4.527 0.040 0.000 0.327 236 F C 0.110 175.556 175.800 -0.589 0.000 1.057 236 F CA -0.715 56.986 58.000 -0.498 0.000 0.957 236 F CB 1.824 40.392 39.000 -0.720 0.000 1.278 236 F HN 0.783 nan 8.300 nan 0.000 0.484 237 H N 0.365 119.408 119.070 -0.045 0.000 2.572 237 H HA 0.835 5.415 4.556 0.040 0.000 0.359 237 H C -1.515 174.068 175.328 0.425 0.000 1.134 237 H CA -0.574 55.603 56.048 0.215 0.000 1.187 237 H CB 1.641 31.532 29.762 0.216 0.000 1.597 237 H HN 0.803 nan 8.280 nan 0.000 0.524 238 A N 3.632 126.523 122.820 0.117 0.000 2.549 238 A HA 0.591 4.936 4.320 0.040 0.000 0.297 238 A C -1.986 175.838 177.584 0.401 0.000 1.061 238 A CA -0.606 51.565 52.037 0.223 0.000 0.690 238 A CB 0.939 20.094 19.000 0.258 0.000 1.287 238 A HN 0.801 nan 8.150 nan 0.000 0.402 239 W N 0.177 121.608 121.300 0.219 0.000 3.118 239 W HA 0.813 5.497 4.660 0.040 0.000 0.328 239 W C -0.688 175.640 176.519 -0.318 0.000 1.239 239 W CA -0.670 56.624 57.345 -0.084 0.000 1.176 239 W CB 1.348 30.792 29.460 -0.028 0.000 1.433 239 W HN 0.928 nan 8.180 nan 0.000 0.562 240 S N 1.920 117.361 115.700 -0.432 0.000 2.575 240 S HA 0.719 5.213 4.470 0.040 0.000 0.278 240 S C -1.366 173.213 174.600 -0.035 0.000 1.139 240 S CA -0.727 57.250 58.200 -0.372 0.000 0.954 240 S CB 0.528 63.237 63.200 -0.818 0.000 1.054 240 S HN 0.559 nan 8.310 nan 0.000 0.483 241 L N 4.237 125.466 121.223 0.010 0.000 2.329 241 L HA 0.712 5.077 4.340 0.040 0.000 0.279 241 L C -1.158 175.609 176.870 -0.171 0.000 1.014 241 L CA -1.059 53.772 54.840 -0.015 0.000 0.814 241 L CB 1.649 43.724 42.059 0.026 0.000 1.257 241 L HN 0.519 nan 8.230 nan 0.000 0.424 242 L N 3.097 124.142 121.223 -0.296 0.000 2.441 242 L HA 0.374 4.738 4.340 0.040 0.000 0.270 242 L C -0.377 176.283 176.870 -0.349 0.000 0.973 242 L CA -0.144 54.403 54.840 -0.489 0.000 0.842 242 L CB 1.916 43.298 42.059 -1.129 0.000 1.239 242 L HN 0.604 nan 8.230 nan 0.000 0.406 243 E N 3.923 123.974 120.200 -0.249 0.000 2.289 243 E HA 0.575 4.949 4.350 0.040 0.000 0.278 243 E C -0.894 175.568 176.600 -0.231 0.000 1.032 243 E CA -0.439 55.845 56.400 -0.193 0.000 0.854 243 E CB 1.145 30.770 29.700 -0.125 0.000 1.046 243 E HN 0.565 nan 8.360 nan 0.000 0.409 244 V N 0.889 120.659 119.914 -0.240 0.000 3.156 244 V HA 0.498 4.643 4.120 0.040 0.000 0.310 244 V C -0.971 175.033 176.094 -0.149 0.000 1.234 244 V CA -1.241 60.906 62.300 -0.255 0.000 1.065 244 V CB 1.581 33.086 31.823 -0.530 0.000 1.088 244 V HN 0.726 nan 8.190 nan 0.000 0.451 245 K N 1.579 121.921 120.400 -0.097 0.000 2.363 245 K HA 0.309 4.653 4.320 0.040 0.000 0.289 245 K C 0.240 176.808 176.600 -0.055 0.000 1.063 245 K CA -0.371 55.886 56.287 -0.050 0.000 0.967 245 K CB 0.699 33.191 32.500 -0.013 0.000 0.987 245 K HN 0.793 nan 8.250 nan 0.000 0.473 246 R N 1.783 122.254 120.500 -0.047 0.000 2.740 246 R HA -0.114 4.250 4.340 0.040 0.000 0.263 246 R C 0.979 177.271 176.300 -0.014 0.000 0.997 246 R CA 1.887 57.966 56.100 -0.034 0.000 1.108 246 R CB -0.120 30.166 30.300 -0.022 0.000 0.969 246 R HN 0.995 nan 8.270 nan 0.000 0.431 247 G N 2.689 111.495 108.800 0.009 0.000 2.458 247 G HA2 -0.327 3.657 3.960 0.040 0.000 0.237 247 G HA3 -0.327 3.657 3.960 0.040 0.000 0.237 247 G C 0.485 175.422 174.900 0.062 0.000 1.113 247 G CA 0.551 45.677 45.100 0.042 0.000 0.655 247 G HN 0.722 nan 8.290 nan 0.000 0.513 248 D N 1.482 121.886 120.400 0.007 0.000 2.336 248 D HA 0.390 5.054 4.640 0.040 0.000 0.229 248 D C 1.912 178.292 176.300 0.134 0.000 1.061 248 D CA 0.685 54.672 54.000 -0.021 0.000 0.875 248 D CB -0.021 40.743 40.800 -0.060 0.000 0.904 248 D HN 0.548 nan 8.370 nan 0.000 0.525 249 E N 0.055 120.288 120.200 0.054 0.000 2.132 249 E HA -0.259 4.116 4.350 0.040 0.000 0.218 249 E C 1.306 177.928 176.600 0.037 0.000 1.058 249 E CA 1.503 57.862 56.400 -0.069 0.000 0.882 249 E CB -0.492 29.043 29.700 -0.275 0.000 0.774 249 E HN 0.555 nan 8.360 nan 0.000 0.467 250 H N -1.021 118.203 119.070 0.257 0.000 2.568 250 H HA 0.014 4.595 4.556 0.040 0.000 0.281 250 H C 1.159 176.681 175.328 0.323 0.000 1.028 250 H CA 1.041 57.249 56.048 0.266 0.000 1.199 250 H CB -0.187 29.689 29.762 0.189 0.000 1.352 250 H HN 0.400 nan 8.280 nan 0.000 0.605 251 H N -0.971 118.266 119.070 0.279 0.000 2.539 251 H HA 0.026 4.606 4.556 0.040 0.000 0.267 251 H C -0.303 175.042 175.328 0.028 0.000 0.982 251 H CA -0.034 56.089 56.048 0.124 0.000 1.146 251 H CB 0.424 30.207 29.762 0.035 0.000 1.382 251 H HN 0.306 nan 8.280 nan 0.000 0.577 252 Y N 0.875 121.288 120.300 0.189 0.000 2.420 252 Y HA 0.322 4.896 4.550 0.040 0.000 0.334 252 Y C 0.324 176.289 175.900 0.109 0.000 1.094 252 Y CA -0.780 57.416 58.100 0.160 0.000 1.126 252 Y CB 1.434 40.016 38.460 0.204 0.000 1.217 252 Y HN 0.004 nan 8.280 nan 0.000 0.462 253 Q N 0.475 120.409 119.800 0.222 0.000 2.873 253 Q HA 0.721 5.085 4.340 0.040 0.000 0.297 253 Q C -1.482 174.493 176.000 -0.041 0.000 1.064 253 Q CA -0.962 54.891 55.803 0.084 0.000 0.816 253 Q CB 2.890 31.652 28.738 0.039 0.000 1.481 253 Q HN 0.744 nan 8.270 nan 0.000 0.488 254 c N 0.284 118.798 118.600 -0.143 0.000 2.698 254 c HA 0.624 5.218 4.570 0.040 0.000 0.309 254 c C -1.511 172.482 174.090 -0.162 0.000 1.186 254 c CA -0.049 56.076 56.329 -0.340 0.000 1.474 254 c CB 1.585 43.853 42.510 -0.403 0.000 2.020 254 c HN 0.873 nan 8.230 nan 0.000 0.474 255 Q N 3.107 122.821 119.800 -0.143 0.000 2.372 255 Q HA 0.801 5.165 4.340 0.040 0.000 0.273 255 Q C -1.314 174.664 176.000 -0.037 0.000 1.078 255 Q CA -0.554 55.212 55.803 -0.062 0.000 0.806 255 Q CB 2.311 31.023 28.738 -0.042 0.000 1.332 255 Q HN 0.852 nan 8.270 nan 0.000 0.435 256 V N -0.450 119.432 119.914 -0.054 0.000 3.001 256 V HA 0.699 4.843 4.120 0.040 0.000 0.314 256 V C -0.966 175.063 176.094 -0.109 0.000 1.099 256 V CA -0.933 61.299 62.300 -0.114 0.000 0.989 256 V CB 2.004 33.720 31.823 -0.179 0.000 1.040 256 V HN 0.849 nan 8.190 nan 0.000 0.434 257 E N 0.743 120.858 120.200 -0.141 0.000 2.248 257 E HA 0.756 5.130 4.350 0.040 0.000 0.267 257 E C -1.510 175.054 176.600 -0.059 0.000 0.877 257 E CA -0.507 55.840 56.400 -0.089 0.000 0.759 257 E CB 1.985 31.638 29.700 -0.078 0.000 1.182 257 E HN 0.974 nan 8.360 nan 0.000 0.418 258 H N 0.625 119.596 119.070 -0.164 0.000 3.043 258 H HA 0.130 4.711 4.556 0.040 0.000 0.317 258 H C -0.315 174.947 175.328 -0.110 0.000 1.321 258 H CA -0.450 55.498 56.048 -0.165 0.000 1.243 258 H CB 1.078 30.705 29.762 -0.225 0.000 1.924 258 H HN 0.546 nan 8.280 nan 0.000 0.527 259 E N 1.859 121.616 120.200 -0.739 0.000 2.265 259 E HA -0.069 4.305 4.350 0.040 0.000 0.196 259 E C 1.602 177.913 176.600 -0.483 0.000 0.996 259 E CA 0.924 57.014 56.400 -0.516 0.000 0.832 259 E CB 0.065 29.509 29.700 -0.427 0.000 0.756 259 E HN 0.737 nan 8.360 nan 0.000 0.491 260 G N 1.026 109.414 108.800 -0.687 0.000 2.443 260 G HA2 -0.098 3.886 3.960 0.040 0.000 0.219 260 G HA3 -0.098 3.886 3.960 0.040 0.000 0.219 260 G C 0.739 175.574 174.900 -0.109 0.000 1.131 260 G CA 0.189 45.155 45.100 -0.224 0.000 0.775 260 G HN 0.027 nan 8.290 nan 0.000 0.547 261 L N 0.385 121.548 121.223 -0.100 0.000 2.295 261 L HA 0.506 4.870 4.340 0.040 0.000 0.285 261 L C 1.553 178.380 176.870 -0.072 0.000 1.035 261 L CA -0.699 54.108 54.840 -0.055 0.000 0.806 261 L CB 1.890 43.934 42.059 -0.025 0.000 1.214 261 L HN 0.074 nan 8.230 nan 0.000 0.426 262 A N 3.258 126.046 122.820 -0.053 0.000 1.897 262 A HA -0.044 4.301 4.320 0.040 0.000 0.215 262 A C 0.760 178.319 177.584 -0.042 0.000 1.181 262 A CA 0.945 52.953 52.037 -0.048 0.000 0.620 262 A CB -0.072 18.906 19.000 -0.036 0.000 0.821 262 A HN 0.820 nan 8.150 nan 0.000 0.443 263 Q N -1.014 118.765 119.800 -0.034 0.000 2.433 263 Q HA 0.623 4.987 4.340 0.040 0.000 0.279 263 Q C -3.082 172.900 176.000 -0.030 0.000 1.105 263 Q CA -2.602 53.183 55.803 -0.030 0.000 0.815 263 Q CB 0.852 29.577 28.738 -0.022 0.000 1.403 263 Q HN -0.049 nan 8.270 nan 0.000 0.435 264 P HA 0.003 nan 4.420 nan 0.000 0.267 264 P C -1.302 175.982 177.300 -0.027 0.000 1.200 264 P CA -0.229 62.852 63.100 -0.032 0.000 0.772 264 P CB 0.318 32.001 31.700 -0.029 0.000 0.855 265 L N 3.514 124.718 121.223 -0.031 0.000 2.305 265 L HA 0.426 4.790 4.340 0.040 0.000 0.284 265 L C -0.493 176.364 176.870 -0.022 0.000 1.013 265 L CA 0.199 55.025 54.840 -0.022 0.000 0.819 265 L CB 1.006 43.054 42.059 -0.019 0.000 1.227 265 L HN 0.243 nan 8.230 nan 0.000 0.417 266 T N 5.087 119.632 114.554 -0.015 0.000 2.795 266 T HA 0.682 5.056 4.350 0.040 0.000 0.282 266 T C -0.355 174.342 174.700 -0.006 0.000 0.980 266 T CA -0.402 61.689 62.100 -0.016 0.000 1.012 266 T CB 1.193 70.054 68.868 -0.011 0.000 0.936 266 T HN 0.493 nan 8.240 nan 0.000 0.457 267 V N 0.867 120.775 119.914 -0.010 0.000 2.960 267 V HA 0.739 4.884 4.120 0.040 0.000 0.315 267 V C -0.637 175.464 176.094 0.013 0.000 1.087 267 V CA -1.091 61.213 62.300 0.007 0.000 0.982 267 V CB 2.240 34.073 31.823 0.017 0.000 1.039 267 V HN 0.734 nan 8.190 nan 0.000 0.437 268 D N 0.606 121.025 120.400 0.031 0.000 2.553 268 D HA 0.685 5.349 4.640 0.040 0.000 0.249 268 D C -0.560 175.772 176.300 0.054 0.000 1.062 268 D CA -0.436 53.593 54.000 0.048 0.000 1.085 268 D CB 2.539 43.372 40.800 0.056 0.000 1.350 268 D HN 0.392 nan 8.370 nan 0.000 0.575 269 L N 0.000 121.263 121.223 0.067 0.000 2.949 269 L HA 0.000 4.364 4.340 0.040 0.000 0.249 269 L CA 0.000 54.877 54.840 0.061 0.000 0.813 269 L CB 0.000 42.077 42.059 0.029 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502