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 3cji_1_C DATA FIRST_RESID 12 DATA SEQUENCE DRVTTQTAGN TAINTQSSLG VLCAYVEDPT KSDPPSSSTD QPTTTFTAID DATA SEQUENCE RWYTGRLNSW TKAVKTFSFQ AVPLPGAFLS RQGGLNGGAF TATLHRHFLM DATA SEQUENCE KCGWQVQVQC NLTQFHQGAL LVAMVPETTL DVKPDGKAKS LQELNEEQWV DATA SEQUENCE EMSDDYRTGK NMPFQSLGTY YRPPNWTWGP NFINPYQVTV FPHQILNART DATA SEQUENCE STSVDINVPY IGETPTQSSE TQNSWTLLVM VLVPLDYKEG ATTDPEITFS DATA SEQUENCE VRPTSPYFNG LRNRYTAG 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.296 176.300 -0.006 0.000 2.045 12 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 12 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 13 R N 0.354 120.850 120.500 -0.006 0.000 2.246 13 R HA 0.300 4.640 4.340 0.000 0.000 0.199 13 R C 0.247 176.539 176.300 -0.013 0.000 0.984 13 R CA 0.282 56.377 56.100 -0.008 0.000 1.015 13 R CB 0.519 30.815 30.300 -0.005 0.000 0.930 13 R HN 0.177 nan 8.270 nan 0.000 0.475 14 V N 2.748 122.654 119.914 -0.013 0.000 2.348 14 V HA 0.196 4.316 4.120 0.000 0.000 0.270 14 V C 0.355 176.437 176.094 -0.020 0.000 1.037 14 V CA -0.316 61.973 62.300 -0.018 0.000 0.872 14 V CB 1.200 33.014 31.823 -0.015 0.000 1.002 14 V HN 0.258 nan 8.190 nan 0.000 0.464 15 T N 0.898 115.435 114.554 -0.028 0.000 2.896 15 T HA 0.693 5.043 4.350 0.000 0.000 0.297 15 T C -0.536 174.140 174.700 -0.040 0.000 1.108 15 T CA -0.698 61.386 62.100 -0.027 0.000 1.004 15 T CB 2.276 71.132 68.868 -0.021 0.000 1.159 15 T HN 0.393 nan 8.240 nan 0.000 0.499 16 T N 2.357 116.893 114.554 -0.030 0.000 2.949 16 T HA 0.416 4.766 4.350 0.000 0.000 0.300 16 T C -0.905 173.789 174.700 -0.010 0.000 0.988 16 T CA -0.617 61.460 62.100 -0.040 0.000 0.993 16 T CB 1.449 70.299 68.868 -0.031 0.000 0.984 16 T HN 0.678 nan 8.240 nan 0.000 0.442 17 Q N 2.083 121.875 119.800 -0.012 0.000 2.340 17 Q HA 0.474 4.814 4.340 0.000 0.000 0.259 17 Q C -0.313 175.791 176.000 0.175 0.000 0.964 17 Q CA -0.521 55.344 55.803 0.103 0.000 0.900 17 Q CB 1.344 30.197 28.738 0.191 0.000 1.228 17 Q HN 0.492 nan 8.270 nan 0.000 0.449 18 T N 1.453 116.100 114.554 0.155 0.000 2.907 18 T HA 0.713 5.063 4.350 0.000 0.000 0.284 18 T C -0.711 174.076 174.700 0.146 0.000 1.004 18 T CA -0.567 61.616 62.100 0.138 0.000 1.063 18 T CB 1.226 70.130 68.868 0.060 0.000 0.992 18 T HN 0.626 nan 8.240 nan 0.000 0.483 19 A N 1.778 124.668 122.820 0.116 0.000 2.513 19 A HA 0.720 5.040 4.320 0.000 0.000 0.285 19 A C 0.545 178.110 177.584 -0.031 0.000 1.047 19 A CA -0.073 51.956 52.037 -0.014 0.000 0.864 19 A CB 0.485 19.382 19.000 -0.172 0.000 1.373 19 A HN 1.401 nan 8.150 nan 0.000 0.403 20 G N 2.820 111.590 108.800 -0.050 0.000 2.611 20 G HA2 -0.290 3.670 3.960 0.000 0.000 0.301 20 G HA3 -0.290 3.670 3.960 0.000 0.000 0.301 20 G C 0.447 175.336 174.900 -0.019 0.000 1.233 20 G CA 0.780 45.853 45.100 -0.046 0.000 0.993 20 G HN 2.123 nan 8.290 nan 0.000 0.553 21 N N 1.125 119.811 118.700 -0.023 0.000 2.455 21 N HA 0.352 5.092 4.740 0.000 0.000 0.258 21 N C -0.027 175.479 175.510 -0.007 0.000 1.158 21 N CA 0.840 53.884 53.050 -0.010 0.000 0.893 21 N CB 0.429 38.911 38.487 -0.008 0.000 1.173 21 N HN 0.582 nan 8.380 nan 0.000 0.503 22 T N 0.027 114.590 114.554 0.015 0.000 2.900 22 T HA 0.802 5.152 4.350 0.000 0.000 0.295 22 T C -1.344 173.411 174.700 0.091 0.000 1.044 22 T CA -0.634 61.497 62.100 0.052 0.000 0.995 22 T CB 1.858 70.785 68.868 0.099 0.000 1.072 22 T HN 0.373 nan 8.240 nan 0.000 0.473 23 A N 2.933 125.768 122.820 0.026 0.000 2.491 23 A HA 0.741 5.061 4.320 0.000 0.000 0.293 23 A C -0.929 176.564 177.584 -0.152 0.000 1.047 23 A CA -0.821 51.203 52.037 -0.022 0.000 0.735 23 A CB 0.717 19.707 19.000 -0.016 0.000 1.281 23 A HN 0.944 nan 8.150 nan 0.000 0.398 24 I N 0.341 120.736 120.570 -0.292 0.000 2.406 24 I HA 0.736 4.907 4.170 0.000 0.000 0.290 24 I C -0.589 175.375 176.117 -0.255 0.000 0.999 24 I CA -0.658 60.420 61.300 -0.370 0.000 1.124 24 I CB 1.880 39.457 38.000 -0.705 0.000 1.289 24 I HN 0.587 nan 8.210 nan 0.000 0.441 25 N N 3.718 122.310 118.700 -0.182 0.000 2.430 25 N HA 0.666 5.406 4.740 0.000 0.000 0.298 25 N C -1.081 174.359 175.510 -0.116 0.000 1.130 25 N CA -0.157 52.819 53.050 -0.124 0.000 0.894 25 N CB 2.191 40.626 38.487 -0.086 0.000 1.209 25 N HN 0.838 nan 8.380 nan 0.000 0.503 26 T N 0.650 115.152 114.554 -0.087 0.000 2.932 26 T HA 0.255 4.605 4.350 0.000 0.000 0.318 26 T C -0.939 173.733 174.700 -0.046 0.000 1.265 26 T CA -0.409 61.649 62.100 -0.069 0.000 1.036 26 T CB 1.179 70.003 68.868 -0.073 0.000 1.209 26 T HN 0.570 nan 8.240 nan 0.000 0.484 27 Q N 1.731 121.510 119.800 -0.034 0.000 2.172 27 Q HA 0.242 4.582 4.340 0.000 0.000 0.217 27 Q C 0.390 176.381 176.000 -0.016 0.000 0.832 27 Q CA -0.162 55.627 55.803 -0.023 0.000 1.010 27 Q CB 0.881 29.607 28.738 -0.020 0.000 1.133 27 Q HN 0.679 nan 8.270 nan 0.000 0.489 28 S N -1.764 113.926 115.700 -0.017 0.000 2.941 28 S HA 0.153 4.623 4.470 0.000 0.000 0.248 28 S C -0.033 174.561 174.600 -0.010 0.000 0.962 28 S CA -0.539 57.656 58.200 -0.008 0.000 1.092 28 S CB 0.810 64.009 63.200 -0.001 0.000 1.113 28 S HN 0.066 nan 8.310 nan 0.000 0.512 29 S N 0.984 116.675 115.700 -0.016 0.000 2.563 29 S HA 0.339 4.809 4.470 0.000 0.000 0.284 29 S C 0.758 175.352 174.600 -0.010 0.000 1.331 29 S CA -0.271 57.919 58.200 -0.017 0.000 1.047 29 S CB 0.137 63.325 63.200 -0.020 0.000 0.859 29 S HN 0.614 nan 8.310 nan 0.000 0.514 30 L N 3.888 125.105 121.223 -0.011 0.000 2.766 30 L HA 0.394 4.734 4.340 0.000 0.000 0.242 30 L C 1.068 177.930 176.870 -0.013 0.000 1.136 30 L CA 0.264 55.099 54.840 -0.009 0.000 0.933 30 L CB -0.446 41.608 42.059 -0.009 0.000 1.241 30 L HN 1.008 nan 8.230 nan 0.000 0.522 31 G N 0.087 108.879 108.800 -0.013 0.000 2.663 31 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 31 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 31 G C -0.909 173.982 174.900 -0.014 0.000 1.288 31 G CA -0.935 44.158 45.100 -0.012 0.000 0.836 31 G HN -0.201 nan 8.290 nan 0.000 0.584 32 V N 2.044 121.952 119.914 -0.009 0.000 2.383 32 V HA 0.493 4.613 4.120 0.000 0.000 0.275 32 V C 0.844 176.920 176.094 -0.029 0.000 1.036 32 V CA -0.942 61.353 62.300 -0.009 0.000 0.889 32 V CB 1.512 33.343 31.823 0.013 0.000 0.985 32 V HN 0.816 nan 8.190 nan 0.000 0.459 33 L N 6.011 127.205 121.223 -0.049 0.000 2.325 33 L HA 0.325 4.665 4.340 0.000 0.000 0.284 33 L C -0.309 176.510 176.870 -0.085 0.000 1.089 33 L CA 0.429 55.224 54.840 -0.075 0.000 0.836 33 L CB 0.361 42.354 42.059 -0.111 0.000 1.184 33 L HN 0.744 nan 8.230 nan 0.000 0.444 34 C N 5.325 124.581 119.300 -0.073 0.000 2.285 34 C HA 0.635 5.095 4.460 0.000 0.000 0.335 34 C C 0.934 175.855 174.990 -0.115 0.000 1.267 34 C CA -0.956 58.010 59.018 -0.086 0.000 1.762 34 C CB 0.460 28.172 27.740 -0.046 0.000 2.365 34 C HN 0.920 nan 8.230 nan 0.000 0.527 35 A N 3.769 126.457 122.820 -0.219 0.000 2.366 35 A HA 0.585 4.905 4.320 0.000 0.000 0.272 35 A C 0.313 177.744 177.584 -0.255 0.000 1.135 35 A CA 0.025 51.820 52.037 -0.403 0.000 0.804 35 A CB -0.066 18.466 19.000 -0.781 0.000 1.064 35 A HN 1.057 nan 8.150 nan 0.000 0.499 36 Y N -0.522 119.828 120.300 0.083 0.000 2.919 36 Y HA -0.365 4.185 4.550 0.000 0.000 0.489 36 Y C 0.751 176.683 175.900 0.054 0.000 1.116 36 Y CA 1.058 59.206 58.100 0.079 0.000 2.847 36 Y CB -2.495 36.029 38.460 0.107 0.000 0.845 36 Y HN 1.276 nan 8.280 nan 0.000 0.542 37 V N -3.136 116.890 119.914 0.186 0.000 3.040 37 V HA 0.543 4.663 4.120 0.000 0.000 0.312 37 V C 0.951 177.080 176.094 0.059 0.000 1.115 37 V CA -0.858 61.510 62.300 0.112 0.000 0.998 37 V CB 2.188 34.076 31.823 0.110 0.000 1.042 37 V HN 0.186 nan 8.190 nan 0.000 0.433 38 E N 0.562 120.788 120.200 0.044 0.000 2.153 38 E HA -0.119 4.231 4.350 0.000 0.000 0.194 38 E C -0.087 176.521 176.600 0.013 0.000 0.988 38 E CA 1.834 58.248 56.400 0.024 0.000 0.811 38 E CB 0.219 29.933 29.700 0.022 0.000 0.746 38 E HN 0.867 nan 8.360 nan 0.000 0.466 39 D N -0.358 120.053 120.400 0.018 0.000 2.378 39 D HA 0.083 4.723 4.640 0.000 0.000 0.265 39 D C -2.013 174.294 176.300 0.010 0.000 1.229 39 D CA -2.316 51.688 54.000 0.006 0.000 0.914 39 D CB 1.043 41.846 40.800 0.005 0.000 1.140 39 D HN -0.194 nan 8.370 nan 0.000 0.516 40 P HA -0.075 nan 4.420 nan 0.000 0.236 40 P C 1.010 178.306 177.300 -0.007 0.000 1.172 40 P CA 0.599 63.703 63.100 0.007 0.000 0.759 40 P CB 0.364 32.043 31.700 -0.034 0.000 0.843 41 T N -0.721 113.818 114.554 -0.025 0.000 3.014 41 T HA 0.012 4.362 4.350 0.000 0.000 0.263 41 T C 0.879 175.569 174.700 -0.018 0.000 1.078 41 T CA 0.469 62.542 62.100 -0.046 0.000 1.135 41 T CB -0.160 68.670 68.868 -0.063 0.000 0.895 41 T HN 0.205 nan 8.240 nan 0.000 0.480 42 K N 2.423 122.828 120.400 0.007 0.000 2.412 42 K HA 0.352 4.672 4.320 0.000 0.000 0.284 42 K C -0.378 176.251 176.600 0.048 0.000 1.046 42 K CA 0.062 56.363 56.287 0.024 0.000 0.999 42 K CB 0.679 33.194 32.500 0.025 0.000 0.941 42 K HN 0.049 nan 8.250 nan 0.000 0.474 43 S N 2.534 118.276 115.700 0.069 0.000 2.537 43 S HA 0.251 4.721 4.470 0.000 0.000 0.271 43 S C -1.746 172.913 174.600 0.098 0.000 1.148 43 S CA -0.977 57.278 58.200 0.090 0.000 0.868 43 S CB 1.166 64.446 63.200 0.132 0.000 1.115 43 S HN 0.473 nan 8.310 nan 0.000 0.461 44 D N 2.299 122.663 120.400 -0.061 0.000 2.384 44 D HA 0.536 5.176 4.640 0.000 0.000 0.250 44 D C -2.609 173.269 176.300 -0.704 0.000 1.029 44 D CA -1.407 52.468 54.000 -0.208 0.000 0.990 44 D CB 1.194 41.911 40.800 -0.138 0.000 1.175 44 D HN 0.268 nan 8.370 nan 0.000 0.532 45 P HA 0.185 nan 4.420 nan 0.000 0.269 45 P C -2.492 174.467 177.300 -0.569 0.000 1.215 45 P CA -0.793 61.700 63.100 -1.011 0.000 0.780 45 P CB -0.278 31.151 31.700 -0.450 0.000 0.898 46 P HA 0.043 nan 4.420 nan 0.000 0.271 46 P C 0.584 177.774 177.300 -0.184 0.000 1.216 46 P CA 0.125 63.048 63.100 -0.294 0.000 0.771 46 P CB 0.286 31.829 31.700 -0.261 0.000 0.864 47 S N 0.311 115.932 115.700 -0.132 0.000 2.561 47 S HA -0.074 4.396 4.470 0.000 0.000 0.225 47 S C 1.286 175.851 174.600 -0.058 0.000 0.977 47 S CA 0.738 58.887 58.200 -0.084 0.000 0.926 47 S CB -0.855 62.308 63.200 -0.063 0.000 0.769 47 S HN 0.438 nan 8.310 nan 0.000 0.533 48 S N 0.142 115.805 115.700 -0.062 0.000 2.605 48 S HA 0.383 4.853 4.470 0.000 0.000 0.217 48 S C 0.232 174.820 174.600 -0.020 0.000 0.958 48 S CA -0.574 57.605 58.200 -0.035 0.000 0.919 48 S CB -0.095 63.084 63.200 -0.034 0.000 0.780 48 S HN 0.257 nan 8.310 nan 0.000 0.507 49 S N 1.445 117.128 115.700 -0.028 0.000 2.614 49 S HA 0.423 4.894 4.470 0.000 0.000 0.288 49 S C 0.674 175.275 174.600 0.002 0.000 1.137 49 S CA -0.561 57.640 58.200 0.001 0.000 0.992 49 S CB 1.908 65.110 63.200 0.003 0.000 1.026 49 S HN 0.520 nan 8.310 nan 0.000 0.486 50 T N -1.565 113.000 114.554 0.019 0.000 3.100 50 T HA 0.039 4.390 4.350 0.000 0.000 0.253 50 T C 0.308 175.024 174.700 0.026 0.000 1.118 50 T CA -0.099 62.010 62.100 0.016 0.000 1.058 50 T CB -0.439 68.440 68.868 0.018 0.000 0.953 50 T HN 0.669 nan 8.240 nan 0.000 0.515 51 D N 1.129 121.554 120.400 0.042 0.000 2.255 51 D HA 0.095 4.735 4.640 0.000 0.000 0.249 51 D C -0.143 176.191 176.300 0.058 0.000 1.078 51 D CA -0.634 53.398 54.000 0.054 0.000 0.896 51 D CB 0.986 41.831 40.800 0.075 0.000 1.194 51 D HN 0.348 nan 8.370 nan 0.000 0.429 52 Q N 1.929 121.763 119.800 0.057 0.000 2.247 52 Q HA 0.092 4.432 4.340 0.000 0.000 0.288 52 Q C -1.961 174.096 176.000 0.095 0.000 1.079 52 Q CA -1.073 54.769 55.803 0.065 0.000 0.932 52 Q CB 0.517 29.288 28.738 0.055 0.000 1.133 52 Q HN 0.355 nan 8.270 nan 0.000 0.377 53 P HA 0.114 nan 4.420 nan 0.000 0.276 53 P C -0.908 176.485 177.300 0.155 0.000 1.252 53 P CA -0.412 62.780 63.100 0.154 0.000 0.802 53 P CB 1.025 32.847 31.700 0.202 0.000 1.035 54 T N 1.114 115.769 114.554 0.167 0.000 2.767 54 T HA 0.429 4.779 4.350 0.000 0.000 0.288 54 T C 0.440 175.263 174.700 0.205 0.000 0.963 54 T CA -0.060 62.139 62.100 0.165 0.000 1.019 54 T CB 0.322 69.259 68.868 0.115 0.000 0.923 54 T HN 0.550 nan 8.240 nan 0.000 0.468 55 T N -0.001 114.633 114.554 0.133 0.000 2.870 55 T HA 0.520 4.870 4.350 0.000 0.000 0.277 55 T C 0.585 175.349 174.700 0.106 0.000 1.000 55 T CA -0.836 61.243 62.100 -0.035 0.000 0.982 55 T CB 0.946 69.718 68.868 -0.159 0.000 1.249 55 T HN 0.422 nan 8.240 nan 0.000 0.589 56 T N 1.329 115.838 114.554 -0.075 0.000 2.933 56 T HA 0.364 4.714 4.350 0.000 0.000 0.306 56 T C -0.726 174.038 174.700 0.106 0.000 1.045 56 T CA -0.217 61.844 62.100 -0.066 0.000 1.143 56 T CB -1.216 67.546 68.868 -0.177 0.000 1.003 56 T HN 0.495 nan 8.240 nan 0.000 0.540 57 F N 1.345 121.287 119.950 -0.014 0.000 2.603 57 F HA 0.554 5.081 4.527 0.000 0.000 0.317 57 F C 1.521 177.315 175.800 -0.010 0.000 1.066 57 F CA -0.952 57.041 58.000 -0.012 0.000 0.941 57 F CB 0.618 39.617 39.000 -0.001 0.000 1.291 57 F HN 0.440 nan 8.300 nan 0.000 0.472 58 T N 0.171 114.811 114.554 0.142 0.000 2.803 58 T HA -0.189 4.161 4.350 0.000 0.000 0.269 58 T C 1.788 176.484 174.700 -0.007 0.000 1.052 58 T CA 2.062 64.180 62.100 0.029 0.000 1.136 58 T CB -0.586 68.309 68.868 0.045 0.000 0.864 58 T HN 0.817 nan 8.240 nan 0.000 0.467 59 A N 0.977 123.858 122.820 0.102 0.000 2.172 59 A HA 0.214 4.535 4.320 0.000 0.000 0.216 59 A C 2.118 179.657 177.584 -0.075 0.000 1.154 59 A CA 1.270 53.356 52.037 0.081 0.000 0.701 59 A CB -0.716 18.455 19.000 0.285 0.000 0.789 59 A HN 0.911 nan 8.150 nan 0.000 0.465 60 I N -5.000 115.354 120.570 -0.361 0.000 4.154 60 I HA 0.297 4.467 4.170 0.000 0.000 0.334 60 I C 0.093 176.050 176.117 -0.268 0.000 1.371 60 I CA -0.123 61.012 61.300 -0.274 0.000 1.110 60 I CB 0.387 38.126 38.000 -0.434 0.000 1.085 60 I HN -0.050 nan 8.210 nan 0.000 0.398 61 D N 4.004 124.240 120.400 -0.273 0.000 2.631 61 D HA 0.289 4.929 4.640 0.000 0.000 0.227 61 D C -0.021 176.120 176.300 -0.266 0.000 1.146 61 D CA -0.077 53.765 54.000 -0.264 0.000 1.009 61 D CB 0.252 40.930 40.800 -0.203 0.000 1.057 61 D HN 0.602 nan 8.370 nan 0.000 0.509 62 R N 0.292 120.585 120.500 -0.346 0.000 2.756 62 R HA 0.518 4.858 4.340 0.000 0.000 0.273 62 R C -1.241 174.775 176.300 -0.473 0.000 1.030 62 R CA -1.161 54.715 56.100 -0.372 0.000 0.887 62 R CB 0.469 30.566 30.300 -0.339 0.000 1.274 62 R HN -0.031 nan 8.270 nan 0.000 0.461 63 W N 0.567 121.674 121.300 -0.322 0.000 2.351 63 W HA 0.446 5.106 4.660 0.000 0.000 0.311 63 W C -0.746 175.561 176.519 -0.353 0.000 1.168 63 W CA -0.204 57.008 57.345 -0.221 0.000 1.200 63 W CB 0.860 30.247 29.460 -0.122 0.000 1.221 63 W HN 0.318 nan 8.180 nan 0.000 0.519 64 Y N 1.770 122.236 120.300 0.278 0.000 2.352 64 Y HA 0.503 5.053 4.550 0.000 0.000 0.339 64 Y C 0.502 176.422 175.900 0.034 0.000 0.992 64 Y CA -0.805 57.402 58.100 0.177 0.000 1.100 64 Y CB 1.720 40.369 38.460 0.315 0.000 1.192 64 Y HN 0.138 nan 8.280 nan 0.000 0.458 65 T N 2.292 116.869 114.554 0.038 0.000 2.829 65 T HA 0.739 5.089 4.350 0.000 0.000 0.280 65 T C 0.062 174.535 174.700 -0.379 0.000 0.999 65 T CA -0.754 61.216 62.100 -0.216 0.000 0.983 65 T CB 1.510 70.285 68.868 -0.155 0.000 0.968 65 T HN 0.908 nan 8.240 nan 0.000 0.446 66 G N 1.615 109.916 108.800 -0.832 0.000 2.949 66 G HA2 0.730 4.690 3.960 0.000 0.000 0.285 66 G HA3 0.730 4.690 3.960 0.000 0.000 0.285 66 G C -1.345 173.232 174.900 -0.538 0.000 1.395 66 G CA -0.924 43.749 45.100 -0.711 0.000 0.901 66 G HN 0.590 nan 8.290 nan 0.000 0.519 67 R N -1.097 119.320 120.500 -0.140 0.000 2.787 67 R HA 0.714 5.054 4.340 0.000 0.000 0.271 67 R C -1.310 175.099 176.300 0.182 0.000 0.993 67 R CA -0.720 55.401 56.100 0.035 0.000 0.993 67 R CB 1.950 32.251 30.300 0.001 0.000 1.155 67 R HN 0.266 nan 8.270 nan 0.000 0.486 68 L N 0.816 122.105 121.223 0.110 0.000 2.283 68 L HA 0.394 4.734 4.340 0.000 0.000 0.259 68 L C -0.518 176.307 176.870 -0.074 0.000 1.027 68 L CA -0.906 53.921 54.840 -0.022 0.000 0.828 68 L CB 1.843 43.852 42.059 -0.084 0.000 1.380 68 L HN 0.507 nan 8.230 nan 0.000 0.425 69 N N 0.199 118.777 118.700 -0.204 0.000 2.508 69 N HA 0.160 4.900 4.740 0.000 0.000 0.264 69 N C -0.398 175.135 175.510 0.039 0.000 1.216 69 N CA -0.130 52.847 53.050 -0.122 0.000 0.943 69 N CB 0.649 38.999 38.487 -0.227 0.000 1.113 69 N HN 0.502 nan 8.380 nan 0.000 0.447 70 S N 0.628 116.445 115.700 0.196 0.000 2.573 70 S HA -0.014 4.457 4.470 0.000 0.000 0.277 70 S C -0.097 174.898 174.600 0.659 0.000 1.346 70 S CA -0.223 58.181 58.200 0.341 0.000 1.034 70 S CB 0.446 63.789 63.200 0.238 0.000 0.879 70 S HN 0.479 nan 8.310 nan 0.000 0.528 71 W N 3.689 125.213 121.300 0.374 0.000 2.361 71 W HA 0.500 5.160 4.660 0.000 0.000 0.309 71 W C 0.193 176.790 176.519 0.129 0.000 1.122 71 W CA -0.996 56.523 57.345 0.291 0.000 1.208 71 W CB 0.268 29.869 29.460 0.235 0.000 1.246 71 W HN 0.737 nan 8.180 nan 0.000 0.490 72 T N 1.975 116.664 114.554 0.226 0.000 2.907 72 T HA 0.390 4.740 4.350 0.000 0.000 0.290 72 T C 0.777 175.424 174.700 -0.088 0.000 1.066 72 T CA -0.764 61.362 62.100 0.044 0.000 1.012 72 T CB 2.071 70.990 68.868 0.085 0.000 1.184 72 T HN 0.454 nan 8.240 nan 0.000 0.522 73 K N 0.159 120.503 120.400 -0.095 0.000 2.209 73 K HA -0.000 4.320 4.320 0.000 0.000 0.204 73 K C 2.274 178.804 176.600 -0.117 0.000 1.048 73 K CA 1.214 57.400 56.287 -0.169 0.000 0.940 73 K CB -0.427 31.932 32.500 -0.235 0.000 0.729 73 K HN 0.697 nan 8.250 nan 0.000 0.451 74 A N 1.143 123.917 122.820 -0.076 0.000 2.067 74 A HA 0.006 4.326 4.320 0.000 0.000 0.217 74 A C 0.914 178.446 177.584 -0.087 0.000 1.156 74 A CA 0.260 52.259 52.037 -0.064 0.000 0.683 74 A CB 0.001 18.983 19.000 -0.030 0.000 0.808 74 A HN 0.015 nan 8.150 nan 0.000 0.455 75 V N 2.129 121.958 119.914 -0.141 0.000 2.485 75 V HA 0.028 4.148 4.120 0.000 0.000 0.287 75 V C 0.454 176.444 176.094 -0.173 0.000 1.022 75 V CA 0.102 62.241 62.300 -0.268 0.000 1.067 75 V CB 0.202 31.630 31.823 -0.659 0.000 0.967 75 V HN 0.413 nan 8.190 nan 0.000 0.479 76 K N 2.652 122.973 120.400 -0.132 0.000 2.107 76 K HA 0.322 4.643 4.320 0.000 0.000 0.251 76 K C 0.405 176.943 176.600 -0.104 0.000 1.012 76 K CA -0.553 55.682 56.287 -0.087 0.000 0.920 76 K CB 0.437 32.915 32.500 -0.037 0.000 1.033 76 K HN 0.637 nan 8.250 nan 0.000 0.478 77 T N 2.146 116.616 114.554 -0.141 0.000 2.908 77 T HA -0.018 4.332 4.350 0.000 0.000 0.301 77 T C 0.079 174.673 174.700 -0.177 0.000 1.019 77 T CA 0.462 62.387 62.100 -0.291 0.000 1.152 77 T CB -0.188 68.385 68.868 -0.492 0.000 0.966 77 T HN 0.548 nan 8.240 nan 0.000 0.540 78 F N 0.208 120.141 119.950 -0.028 0.000 2.656 78 F HA -0.230 4.298 4.527 0.000 0.000 0.381 78 F C 1.198 177.071 175.800 0.121 0.000 0.603 78 F CA -0.051 57.954 58.000 0.009 0.000 1.335 78 F CB -2.566 36.415 39.000 -0.030 0.000 1.836 78 F HN 0.467 nan 8.300 nan 0.000 0.290 79 S N 0.995 116.828 115.700 0.221 0.000 2.585 79 S HA 0.649 5.119 4.470 0.000 0.000 0.273 79 S C -0.163 174.668 174.600 0.385 0.000 1.339 79 S CA 0.225 58.540 58.200 0.192 0.000 1.028 79 S CB 1.126 64.346 63.200 0.032 0.000 0.906 79 S HN 0.330 nan 8.310 nan 0.000 0.528 80 F N -0.351 119.753 119.950 0.256 0.000 2.715 80 F HA 0.727 5.254 4.527 0.000 0.000 0.318 80 F C -0.914 174.889 175.800 0.005 0.000 1.141 80 F CA -1.191 56.935 58.000 0.210 0.000 0.950 80 F CB 1.217 40.215 39.000 -0.003 0.000 1.374 80 F HN 0.355 nan 8.300 nan 0.000 0.477 81 Q N 0.870 120.684 119.800 0.023 0.000 2.359 81 Q HA 0.784 5.124 4.340 0.000 0.000 0.274 81 Q C -1.579 174.392 176.000 -0.047 0.000 1.074 81 Q CA -1.361 54.294 55.803 -0.246 0.000 0.810 81 Q CB 2.764 31.130 28.738 -0.620 0.000 1.342 81 Q HN 1.034 nan 8.270 nan 0.000 0.427 82 A N 1.547 124.323 122.820 -0.075 0.000 2.386 82 A HA 0.772 5.092 4.320 0.000 0.000 0.311 82 A C -1.168 176.289 177.584 -0.212 0.000 1.068 82 A CA -0.529 51.446 52.037 -0.104 0.000 0.743 82 A CB 1.526 20.522 19.000 -0.007 0.000 1.258 82 A HN 0.407 nan 8.150 nan 0.000 0.429 83 V N 3.658 123.400 119.914 -0.286 0.000 2.380 83 V HA 0.366 4.486 4.120 0.000 0.000 0.286 83 V C -2.578 173.349 176.094 -0.279 0.000 1.015 83 V CA -1.586 60.503 62.300 -0.352 0.000 0.834 83 V CB 1.358 32.802 31.823 -0.631 0.000 1.009 83 V HN 0.773 nan 8.190 nan 0.000 0.428 84 P HA 0.382 nan 4.420 nan 0.000 0.275 84 P C -0.891 176.309 177.300 -0.167 0.000 1.227 84 P CA -0.090 62.926 63.100 -0.141 0.000 0.781 84 P CB 0.744 32.397 31.700 -0.079 0.000 0.906 85 L N 5.048 126.181 121.223 -0.150 0.000 2.381 85 L HA 0.408 4.748 4.340 0.000 0.000 0.274 85 L C -1.673 175.277 176.870 0.134 0.000 0.988 85 L CA -1.816 52.894 54.840 -0.217 0.000 0.824 85 L CB 2.889 44.463 42.059 -0.809 0.000 1.263 85 L HN 0.253 nan 8.230 nan 0.000 0.410 86 P HA 0.018 nan 4.420 nan 0.000 0.253 86 P C 1.242 178.711 177.300 0.281 0.000 1.260 86 P CA 0.209 63.570 63.100 0.436 0.000 0.800 86 P CB 0.589 32.647 31.700 0.597 0.000 1.162 87 G N 2.091 110.963 108.800 0.119 0.000 2.574 87 G HA2 -0.382 3.578 3.960 0.000 0.000 0.220 87 G HA3 -0.382 3.578 3.960 0.000 0.000 0.220 87 G C 1.731 176.656 174.900 0.042 0.000 1.173 87 G CA 1.224 46.362 45.100 0.063 0.000 0.772 87 G HN 0.361 nan 8.290 nan 0.000 0.585 88 A N -0.027 122.766 122.820 -0.044 0.000 1.986 88 A HA 0.064 4.384 4.320 0.000 0.000 0.220 88 A C 2.180 179.701 177.584 -0.105 0.000 1.171 88 A CA 1.650 53.618 52.037 -0.114 0.000 0.640 88 A CB -0.505 18.359 19.000 -0.227 0.000 0.811 88 A HN 0.330 nan 8.150 nan 0.000 0.451 89 F N -0.830 119.139 119.950 0.032 0.000 2.146 89 F HA -0.069 4.458 4.527 0.000 0.000 0.298 89 F C 1.948 177.757 175.800 0.015 0.000 1.096 89 F CA 0.923 58.944 58.000 0.036 0.000 1.275 89 F CB -0.372 38.683 39.000 0.092 0.000 1.008 89 F HN 0.105 nan 8.300 nan 0.000 0.480 90 L N -0.420 120.920 121.223 0.194 0.000 2.141 90 L HA -0.139 4.201 4.340 0.000 0.000 0.209 90 L C 2.394 179.356 176.870 0.153 0.000 1.094 90 L CA 1.882 56.809 54.840 0.145 0.000 0.763 90 L CB -1.377 40.752 42.059 0.116 0.000 0.908 90 L HN 0.215 nan 8.230 nan 0.000 0.437 91 S N -2.051 113.710 115.700 0.100 0.000 2.524 91 S HA 0.120 4.590 4.470 0.000 0.000 0.215 91 S C 0.929 175.564 174.600 0.059 0.000 0.986 91 S CA -0.400 57.845 58.200 0.076 0.000 0.911 91 S CB 0.008 63.236 63.200 0.046 0.000 0.805 91 S HN 0.361 nan 8.310 nan 0.000 0.501 92 R N 0.998 121.531 120.500 0.055 0.000 3.651 92 R HA -0.155 4.185 4.340 0.000 0.000 0.292 92 R C -0.115 176.193 176.300 0.013 0.000 1.161 92 R CA 0.714 56.836 56.100 0.036 0.000 0.787 92 R CB -2.207 28.127 30.300 0.056 0.000 1.249 92 R HN 0.768 nan 8.270 nan 0.000 0.476 93 Q N 0.511 120.310 119.800 -0.001 0.000 2.315 93 Q HA 0.142 4.482 4.340 0.000 0.000 0.289 93 Q C 1.316 177.337 176.000 0.034 0.000 1.044 93 Q CA 1.440 57.243 55.803 0.001 0.000 0.920 93 Q CB 0.473 29.195 28.738 -0.028 0.000 1.214 93 Q HN 0.443 nan 8.270 nan 0.000 0.392 94 G N 2.798 111.618 108.800 0.033 0.000 2.187 94 G HA2 -0.300 3.661 3.960 0.000 0.000 0.261 94 G HA3 -0.300 3.661 3.960 0.000 0.000 0.261 94 G C 0.715 175.613 174.900 -0.004 0.000 1.000 94 G CA 0.490 45.620 45.100 0.049 0.000 0.718 94 G HN 1.777 nan 8.290 nan 0.000 0.519 95 G N -1.489 107.308 108.800 -0.004 0.000 2.147 95 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 95 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 95 G C 0.446 175.330 174.900 -0.025 0.000 1.005 95 G CA 0.439 45.532 45.100 -0.010 0.000 0.713 95 G HN 1.443 nan 8.290 nan 0.000 0.515 96 L N 1.471 122.665 121.223 -0.048 0.000 2.415 96 L HA 0.231 4.571 4.340 0.000 0.000 0.269 96 L C 0.655 177.522 176.870 -0.005 0.000 1.244 96 L CA 0.077 54.859 54.840 -0.097 0.000 1.113 96 L CB -0.660 41.273 42.059 -0.210 0.000 1.352 96 L HN 0.433 nan 8.230 nan 0.000 0.433 97 N N 1.728 120.478 118.700 0.083 0.000 2.414 97 N HA 0.186 4.926 4.740 0.000 0.000 0.256 97 N C 1.103 176.735 175.510 0.205 0.000 1.029 97 N CA -0.172 52.965 53.050 0.145 0.000 0.948 97 N CB 1.148 39.712 38.487 0.129 0.000 1.102 97 N HN 0.543 nan 8.380 nan 0.000 0.496 98 G N 2.603 111.535 108.800 0.219 0.000 3.279 98 G HA2 0.219 4.180 3.960 0.000 0.000 0.230 98 G HA3 0.219 4.180 3.960 0.000 0.000 0.230 98 G C 1.029 175.906 174.900 -0.038 0.000 1.230 98 G CA 0.155 45.200 45.100 -0.091 0.000 0.891 98 G HN 0.944 nan 8.290 nan 0.000 0.518 99 G N 0.782 109.691 108.800 0.182 0.000 2.698 99 G HA2 -0.204 3.756 3.960 0.000 0.000 0.346 99 G HA3 -0.204 3.756 3.960 0.000 0.000 0.346 99 G C 1.695 176.698 174.900 0.172 0.000 1.287 99 G CA 1.549 46.784 45.100 0.225 0.000 0.990 99 G HN 1.235 nan 8.290 nan 0.000 0.545 100 A N -1.392 121.559 122.820 0.218 0.000 2.067 100 A HA 0.317 4.637 4.320 0.000 0.000 0.219 100 A C 2.191 179.861 177.584 0.145 0.000 1.158 100 A CA 2.137 54.292 52.037 0.197 0.000 0.661 100 A CB -0.355 18.813 19.000 0.280 0.000 0.801 100 A HN 1.119 nan 8.150 nan 0.000 0.452 101 F N 1.367 121.285 119.950 -0.054 0.000 2.102 101 F HA -0.128 4.399 4.527 0.000 0.000 0.298 101 F C 2.432 178.110 175.800 -0.204 0.000 1.105 101 F CA 2.266 60.153 58.000 -0.188 0.000 1.239 101 F CB -0.750 38.001 39.000 -0.416 0.000 0.991 101 F HN 0.198 nan 8.300 nan 0.000 0.474 102 T N 0.637 115.042 114.554 -0.249 0.000 2.777 102 T HA -0.123 4.227 4.350 0.000 0.000 0.266 102 T C 2.232 176.794 174.700 -0.229 0.000 1.040 102 T CA 1.332 63.241 62.100 -0.317 0.000 1.141 102 T CB -0.850 67.965 68.868 -0.090 0.000 0.868 102 T HN 0.348 nan 8.240 nan 0.000 0.444 103 A N 1.336 124.126 122.820 -0.050 0.000 1.940 103 A HA -0.142 4.178 4.320 0.000 0.000 0.219 103 A C 2.526 180.092 177.584 -0.030 0.000 1.176 103 A CA 2.088 54.145 52.037 0.034 0.000 0.631 103 A CB -1.148 17.889 19.000 0.062 0.000 0.814 103 A HN 0.487 nan 8.150 nan 0.000 0.446 104 T N -0.100 114.364 114.554 -0.151 0.000 2.812 104 T HA 0.011 4.361 4.350 0.000 0.000 0.264 104 T C 1.837 176.367 174.700 -0.284 0.000 1.042 104 T CA 1.007 62.943 62.100 -0.273 0.000 1.140 104 T CB -0.283 68.246 68.868 -0.565 0.000 0.870 104 T HN 0.339 nan 8.240 nan 0.000 0.445 105 L N 0.494 121.486 121.223 -0.385 0.000 2.012 105 L HA -0.171 4.169 4.340 0.000 0.000 0.210 105 L C 2.651 179.493 176.870 -0.047 0.000 1.073 105 L CA 1.541 56.249 54.840 -0.219 0.000 0.748 105 L CB -0.404 41.362 42.059 -0.488 0.000 0.891 105 L HN 0.346 nan 8.230 nan 0.000 0.431 106 H N -0.100 118.956 119.070 -0.024 0.000 2.518 106 H HA -0.048 4.508 4.556 0.000 0.000 0.289 106 H C 1.591 176.958 175.328 0.065 0.000 1.051 106 H CA 0.921 56.997 56.048 0.046 0.000 1.280 106 H CB 0.055 29.852 29.762 0.057 0.000 1.380 106 H HN 0.339 nan 8.280 nan 0.000 0.566 107 R N 0.066 120.642 120.500 0.128 0.000 2.468 107 R HA 0.135 4.475 4.340 0.000 0.000 0.280 107 R C -0.410 175.767 176.300 -0.204 0.000 0.963 107 R CA -0.041 56.044 56.100 -0.025 0.000 1.083 107 R CB 0.456 30.690 30.300 -0.111 0.000 1.200 107 R HN 0.249 nan 8.270 nan 0.000 0.541 108 H N -1.578 117.551 119.070 0.098 0.000 2.679 108 H HA 0.083 4.639 4.556 0.000 0.000 0.360 108 H C -0.086 175.380 175.328 0.231 0.000 1.105 108 H CA -0.730 55.414 56.048 0.160 0.000 1.196 108 H CB 1.390 31.266 29.762 0.191 0.000 1.636 108 H HN -0.137 nan 8.280 nan 0.000 0.531 109 F N 2.076 122.133 119.950 0.178 0.000 2.113 109 F HA 0.068 4.595 4.527 0.000 0.000 0.297 109 F C -0.493 175.378 175.800 0.117 0.000 1.103 109 F CA 1.179 59.252 58.000 0.122 0.000 1.248 109 F CB 0.127 39.184 39.000 0.094 0.000 0.999 109 F HN 0.275 nan 8.300 nan 0.000 0.475 110 L N 1.426 122.620 121.223 -0.048 0.000 2.330 110 L HA 0.470 4.810 4.340 0.000 0.000 0.271 110 L C -0.356 176.478 176.870 -0.060 0.000 1.013 110 L CA -0.754 53.951 54.840 -0.224 0.000 0.816 110 L CB 1.382 43.258 42.059 -0.305 0.000 1.287 110 L HN 0.132 nan 8.230 nan 0.000 0.435 111 M N 3.328 122.843 119.600 -0.142 0.000 2.322 111 M HA 0.331 4.811 4.480 0.000 0.000 0.285 111 M C -1.752 174.392 176.300 -0.259 0.000 1.119 111 M CA -0.479 54.675 55.300 -0.243 0.000 0.953 111 M CB 2.236 34.725 32.600 -0.186 0.000 1.701 111 M HN 0.698 nan 8.290 nan 0.000 0.479 112 K N 4.624 124.793 120.400 -0.386 0.000 2.397 112 K HA 0.803 5.123 4.320 0.000 0.000 0.253 112 K C -1.407 174.965 176.600 -0.380 0.000 0.932 112 K CA -0.312 55.687 56.287 -0.479 0.000 0.795 112 K CB 1.688 33.760 32.500 -0.714 0.000 1.159 112 K HN 0.981 nan 8.250 nan 0.000 0.424 113 C N 0.378 119.546 119.300 -0.219 0.000 3.231 113 C HA 0.838 5.298 4.460 0.000 0.000 0.343 113 C C -0.049 174.764 174.990 -0.296 0.000 1.349 113 C CA -0.518 58.303 59.018 -0.330 0.000 1.209 113 C CB 0.568 27.951 27.740 -0.595 0.000 1.475 113 C HN 0.937 nan 8.230 nan 0.000 0.460 114 G N -0.859 107.675 108.800 -0.443 0.000 2.820 114 G HA2 0.847 4.807 3.960 0.000 0.000 0.291 114 G HA3 0.847 4.807 3.960 0.000 0.000 0.291 114 G C -1.900 172.545 174.900 -0.758 0.000 1.323 114 G CA -0.774 44.092 45.100 -0.390 0.000 1.055 114 G HN 0.946 nan 8.290 nan 0.000 0.520 115 W N -1.418 119.768 121.300 -0.190 0.000 3.127 115 W HA 0.587 5.247 4.660 0.000 0.000 0.330 115 W C -0.334 176.039 176.519 -0.245 0.000 1.187 115 W CA -0.681 56.536 57.345 -0.213 0.000 1.198 115 W CB 2.088 31.438 29.460 -0.184 0.000 1.408 115 W HN 0.417 nan 8.180 nan 0.000 0.529 116 Q N 2.252 122.071 119.800 0.033 0.000 2.331 116 Q HA 0.656 4.996 4.340 0.000 0.000 0.267 116 Q C -0.919 175.185 176.000 0.175 0.000 1.006 116 Q CA -0.828 54.964 55.803 -0.019 0.000 0.818 116 Q CB 2.415 31.002 28.738 -0.251 0.000 1.276 116 Q HN 0.490 nan 8.270 nan 0.000 0.450 117 V N 0.316 120.382 119.914 0.252 0.000 2.876 117 V HA 0.667 4.788 4.120 0.000 0.000 0.312 117 V C -1.357 174.895 176.094 0.262 0.000 1.085 117 V CA -0.756 61.741 62.300 0.328 0.000 0.945 117 V CB 2.070 33.968 31.823 0.126 0.000 1.017 117 V HN 0.839 nan 8.190 nan 0.000 0.428 118 Q N 1.980 121.906 119.800 0.211 0.000 2.323 118 Q HA 0.725 5.065 4.340 0.000 0.000 0.271 118 Q C -2.081 173.955 176.000 0.060 0.000 1.048 118 Q CA -0.634 55.192 55.803 0.040 0.000 0.792 118 Q CB 2.688 31.327 28.738 -0.166 0.000 1.280 118 Q HN 0.844 nan 8.270 nan 0.000 0.441 119 V N 3.750 123.689 119.914 0.041 0.000 2.417 119 V HA 0.338 4.458 4.120 0.000 0.000 0.291 119 V C -0.832 175.280 176.094 0.029 0.000 1.024 119 V CA -0.619 61.719 62.300 0.062 0.000 0.861 119 V CB 1.747 33.590 31.823 0.035 0.000 0.985 119 V HN 0.778 nan 8.190 nan 0.000 0.436 120 Q N 3.019 122.839 119.800 0.034 0.000 2.293 120 Q HA 0.689 5.029 4.340 0.000 0.000 0.261 120 Q C -0.661 175.366 176.000 0.045 0.000 0.960 120 Q CA -0.193 55.618 55.803 0.014 0.000 0.882 120 Q CB 2.010 30.735 28.738 -0.021 0.000 1.275 120 Q HN 0.774 nan 8.270 nan 0.000 0.445 121 C N 3.750 123.082 119.300 0.054 0.000 3.140 121 C HA 0.423 4.883 4.460 0.000 0.000 0.374 121 C C -1.622 173.416 174.990 0.081 0.000 1.055 121 C CA -0.913 58.162 59.018 0.096 0.000 1.315 121 C CB -0.542 27.294 27.740 0.160 0.000 1.732 121 C HN 1.060 nan 8.230 nan 0.000 0.532 122 N N 5.603 124.325 118.700 0.036 0.000 2.479 122 N HA 0.690 5.431 4.740 0.000 0.000 0.285 122 N C -0.065 175.413 175.510 -0.053 0.000 1.075 122 N CA -0.616 52.434 53.050 -0.000 0.000 0.967 122 N CB 0.932 39.406 38.487 -0.022 0.000 1.137 122 N HN 0.375 nan 8.380 nan 0.000 0.472 123 L N 0.256 121.427 121.223 -0.086 0.000 2.777 123 L HA 0.653 4.993 4.340 0.000 0.000 0.218 123 L C 0.430 177.155 176.870 -0.241 0.000 1.960 123 L CA -0.273 54.402 54.840 -0.275 0.000 2.783 123 L CB 0.164 42.119 42.059 -0.174 0.000 2.715 123 L HN 0.728 nan 8.230 nan 0.000 0.652 124 T N -1.615 112.864 114.554 -0.124 0.000 2.769 124 T HA 0.217 4.567 4.350 0.000 0.000 0.306 124 T C 0.037 174.868 174.700 0.218 0.000 1.400 124 T CA -0.465 61.700 62.100 0.108 0.000 1.007 124 T CB 1.661 70.690 68.868 0.268 0.000 1.392 124 T HN 0.338 nan 8.240 nan 0.000 0.500 125 Q N 0.231 120.184 119.800 0.256 0.000 2.515 125 Q HA 0.100 4.440 4.340 0.000 0.000 0.212 125 Q C 0.294 176.324 176.000 0.051 0.000 0.970 125 Q CA 1.022 56.913 55.803 0.147 0.000 0.941 125 Q CB -0.030 28.775 28.738 0.112 0.000 0.998 125 Q HN 0.499 nan 8.270 nan 0.000 0.518 126 F N -1.687 118.331 119.950 0.112 0.000 2.682 126 F HA 0.197 4.724 4.527 0.000 0.000 0.308 126 F C 0.291 176.108 175.800 0.027 0.000 1.093 126 F CA -0.259 57.774 58.000 0.056 0.000 1.244 126 F CB 0.464 39.471 39.000 0.012 0.000 1.052 126 F HN -0.013 nan 8.300 nan 0.000 0.573 127 H N 0.166 119.321 119.070 0.142 0.000 2.517 127 H HA 0.580 5.136 4.556 0.000 0.000 0.346 127 H C -0.108 175.240 175.328 0.034 0.000 1.222 127 H CA -0.637 55.463 56.048 0.088 0.000 1.314 127 H CB 0.945 30.720 29.762 0.022 0.000 1.609 127 H HN 0.092 nan 8.280 nan 0.000 0.571 128 Q N 0.097 119.974 119.800 0.129 0.000 2.416 128 Q HA 0.682 5.023 4.340 0.000 0.000 0.281 128 Q C -0.969 175.052 176.000 0.035 0.000 1.067 128 Q CA -1.168 54.674 55.803 0.066 0.000 0.809 128 Q CB 3.058 31.811 28.738 0.025 0.000 1.418 128 Q HN 0.929 nan 8.270 nan 0.000 0.411 129 G N -0.421 108.443 108.800 0.108 0.000 2.326 129 G HA2 0.484 4.444 3.960 0.000 0.000 0.413 129 G HA3 0.484 4.444 3.960 0.000 0.000 0.413 129 G C -1.841 173.309 174.900 0.416 0.000 1.444 129 G CA -0.335 44.904 45.100 0.232 0.000 1.002 129 G HN 1.162 nan 8.290 nan 0.000 0.649 130 A N 0.139 123.226 122.820 0.444 0.000 2.488 130 A HA 0.864 5.185 4.320 0.000 0.000 0.298 130 A C -0.806 176.808 177.584 0.050 0.000 1.044 130 A CA -0.571 51.620 52.037 0.258 0.000 0.693 130 A CB 1.417 20.501 19.000 0.141 0.000 1.272 130 A HN 1.263 nan 8.150 nan 0.000 0.402 131 L N 2.797 123.967 121.223 -0.089 0.000 2.329 131 L HA 0.511 4.851 4.340 0.000 0.000 0.279 131 L C -0.536 176.304 176.870 -0.050 0.000 1.014 131 L CA -0.869 53.841 54.840 -0.217 0.000 0.814 131 L CB 1.776 43.608 42.059 -0.378 0.000 1.257 131 L HN 0.644 nan 8.230 nan 0.000 0.424 132 L N 4.468 125.680 121.223 -0.018 0.000 2.275 132 L HA 0.509 4.849 4.340 0.000 0.000 0.288 132 L C -0.890 175.998 176.870 0.029 0.000 1.046 132 L CA -0.283 54.578 54.840 0.034 0.000 0.805 132 L CB 1.649 43.727 42.059 0.032 0.000 1.193 132 L HN 0.304 nan 8.230 nan 0.000 0.426 133 V N 5.536 125.487 119.914 0.061 0.000 2.378 133 V HA 0.776 4.896 4.120 0.000 0.000 0.288 133 V C 0.237 176.379 176.094 0.081 0.000 1.016 133 V CA -0.430 61.890 62.300 0.033 0.000 0.840 133 V CB 1.129 32.961 31.823 0.014 0.000 0.994 133 V HN 0.975 nan 8.190 nan 0.000 0.431 134 A N 6.095 128.941 122.820 0.043 0.000 2.479 134 A HA 0.963 5.283 4.320 0.000 0.000 0.296 134 A C -0.897 176.682 177.584 -0.008 0.000 1.121 134 A CA -0.773 51.316 52.037 0.086 0.000 0.743 134 A CB 2.057 21.151 19.000 0.155 0.000 1.323 134 A HN 0.586 nan 8.150 nan 0.000 0.415 135 M N 2.228 121.839 119.600 0.019 0.000 2.066 135 M HA 0.363 4.843 4.480 0.000 0.000 0.340 135 M C -0.940 175.443 176.300 0.138 0.000 1.053 135 M CA -0.423 54.883 55.300 0.009 0.000 0.983 135 M CB 0.676 33.145 32.600 -0.219 0.000 1.520 135 M HN 0.374 nan 8.290 nan 0.000 0.428 136 V N 6.872 126.748 119.914 -0.063 0.000 2.398 136 V HA 0.483 4.603 4.120 0.000 0.000 0.286 136 V C -2.060 173.832 176.094 -0.336 0.000 1.026 136 V CA -1.499 60.483 62.300 -0.530 0.000 0.868 136 V CB 1.632 32.963 31.823 -0.820 0.000 0.982 136 V HN 0.592 nan 8.190 nan 0.000 0.443 137 P HA 0.204 nan 4.420 nan 0.000 0.279 137 P C -0.365 176.690 177.300 -0.410 0.000 1.239 137 P CA 0.023 62.762 63.100 -0.602 0.000 0.789 137 P CB 0.682 31.997 31.700 -0.641 0.000 0.933 138 E N -0.817 119.160 120.200 -0.372 0.000 2.246 138 E HA -0.164 4.186 4.350 0.000 0.000 0.173 138 E C 0.285 176.752 176.600 -0.222 0.000 1.532 138 E CA 1.027 57.273 56.400 -0.257 0.000 0.672 138 E CB -2.028 27.537 29.700 -0.226 0.000 1.078 138 E HN 0.696 nan 8.360 nan 0.000 0.338 139 T N -2.754 111.676 114.554 -0.206 0.000 2.940 139 T HA 0.673 5.023 4.350 0.000 0.000 0.288 139 T C 0.738 175.364 174.700 -0.124 0.000 1.045 139 T CA -0.068 61.920 62.100 -0.187 0.000 1.018 139 T CB 2.169 70.903 68.868 -0.223 0.000 1.151 139 T HN 0.094 nan 8.240 nan 0.000 0.529 140 T N -0.272 114.226 114.554 -0.094 0.000 3.380 140 T HA 0.303 4.653 4.350 0.000 0.000 0.289 140 T C 1.383 176.087 174.700 0.008 0.000 1.012 140 T CA -0.501 61.571 62.100 -0.046 0.000 0.944 140 T CB -0.629 68.212 68.868 -0.044 0.000 1.172 140 T HN 0.522 nan 8.240 nan 0.000 0.502 141 L N 1.722 122.943 121.223 -0.003 0.000 2.456 141 L HA 0.018 4.358 4.340 0.000 0.000 0.224 141 L C 2.052 178.984 176.870 0.104 0.000 1.148 141 L CA 1.155 56.044 54.840 0.080 0.000 0.825 141 L CB -0.325 41.721 42.059 -0.021 0.000 0.937 141 L HN 0.500 nan 8.230 nan 0.000 0.450 142 D N -0.854 119.568 120.400 0.036 0.000 2.339 142 D HA 0.032 4.672 4.640 0.000 0.000 0.217 142 D C 0.501 176.820 176.300 0.031 0.000 1.050 142 D CA 0.180 54.191 54.000 0.019 0.000 0.856 142 D CB 0.192 40.981 40.800 -0.019 0.000 0.922 142 D HN 0.089 nan 8.370 nan 0.000 0.518 143 V N 0.410 120.354 119.914 0.050 0.000 2.667 143 V HA 0.283 4.403 4.120 0.000 0.000 0.308 143 V C 0.394 176.527 176.094 0.065 0.000 1.048 143 V CA -1.068 61.257 62.300 0.042 0.000 0.928 143 V CB 2.237 34.073 31.823 0.021 0.000 1.004 143 V HN -0.118 nan 8.190 nan 0.000 0.444 144 K N 4.120 124.548 120.400 0.047 0.000 2.098 144 K HA 0.327 4.647 4.320 0.000 0.000 0.257 144 K C -1.563 175.055 176.600 0.031 0.000 0.999 144 K CA -1.588 54.728 56.287 0.048 0.000 0.924 144 K CB 0.984 33.507 32.500 0.039 0.000 1.028 144 K HN 0.387 nan 8.250 nan 0.000 0.466 145 P HA -0.223 nan 4.420 nan 0.000 0.219 145 P C 0.438 177.783 177.300 0.074 0.000 1.146 145 P CA 1.441 64.553 63.100 0.019 0.000 0.808 145 P CB 0.086 31.777 31.700 -0.015 0.000 0.779 146 D N -1.065 119.367 120.400 0.053 0.000 2.363 146 D HA -0.025 4.615 4.640 0.000 0.000 0.226 146 D C 1.499 177.795 176.300 -0.007 0.000 1.020 146 D CA 1.037 55.061 54.000 0.040 0.000 0.892 146 D CB -0.666 40.152 40.800 0.031 0.000 0.900 146 D HN 0.290 nan 8.370 nan 0.000 0.531 147 G N -0.022 108.778 108.800 0.000 0.000 2.234 147 G HA2 -0.260 3.700 3.960 0.000 0.000 0.235 147 G HA3 -0.260 3.700 3.960 0.000 0.000 0.235 147 G C 0.232 175.127 174.900 -0.009 0.000 0.997 147 G CA 0.033 45.121 45.100 -0.021 0.000 0.623 147 G HN 0.382 nan 8.290 nan 0.000 0.514 148 K N 1.337 121.738 120.400 0.002 0.000 2.144 148 K HA 0.769 5.089 4.320 0.000 0.000 0.270 148 K C 0.665 177.275 176.600 0.016 0.000 1.005 148 K CA 0.483 56.776 56.287 0.009 0.000 0.932 148 K CB 1.296 33.803 32.500 0.011 0.000 1.021 148 K HN 0.717 nan 8.250 nan 0.000 0.462 149 A N 2.888 125.718 122.820 0.018 0.000 2.425 149 A HA 0.153 4.473 4.320 0.000 0.000 0.249 149 A C -0.431 177.164 177.584 0.019 0.000 1.084 149 A CA -0.229 51.819 52.037 0.019 0.000 0.781 149 A CB -0.027 18.985 19.000 0.020 0.000 1.019 149 A HN 0.628 nan 8.150 nan 0.000 0.490 150 K N 1.949 122.359 120.400 0.016 0.000 2.451 150 K HA 0.193 4.513 4.320 0.000 0.000 0.280 150 K C 0.743 177.347 176.600 0.007 0.000 1.020 150 K CA 0.252 56.547 56.287 0.012 0.000 1.008 150 K CB 0.434 32.937 32.500 0.005 0.000 0.917 150 K HN 0.850 nan 8.250 nan 0.000 0.478 151 S N 2.316 118.022 115.700 0.009 0.000 2.645 151 S HA 0.112 4.582 4.470 0.000 0.000 0.266 151 S C 1.169 175.770 174.600 0.002 0.000 1.258 151 S CA -0.757 57.449 58.200 0.010 0.000 0.990 151 S CB 0.609 63.817 63.200 0.014 0.000 0.967 151 S HN 0.430 nan 8.310 nan 0.000 0.556 152 L N 1.010 122.236 121.223 0.005 0.000 2.083 152 L HA -0.071 4.269 4.340 0.000 0.000 0.209 152 L C 2.930 179.799 176.870 -0.003 0.000 1.083 152 L CA 1.833 56.673 54.840 -0.001 0.000 0.752 152 L CB -1.346 40.717 42.059 0.007 0.000 0.899 152 L HN 0.940 nan 8.230 nan 0.000 0.433 153 Q N -0.456 119.347 119.800 0.004 0.000 2.079 153 Q HA -0.212 4.128 4.340 0.000 0.000 0.200 153 Q C 1.995 177.996 176.000 0.002 0.000 0.974 153 Q CA 1.612 57.419 55.803 0.005 0.000 0.840 153 Q CB 0.055 28.799 28.738 0.010 0.000 0.898 153 Q HN 0.573 nan 8.270 nan 0.000 0.430 154 E N 0.274 120.475 120.200 0.002 0.000 2.110 154 E HA -0.174 4.176 4.350 0.000 0.000 0.193 154 E C 2.111 178.703 176.600 -0.013 0.000 0.988 154 E CA 1.013 57.414 56.400 0.001 0.000 0.804 154 E CB -0.049 29.654 29.700 0.006 0.000 0.745 154 E HN 0.396 nan 8.360 nan 0.000 0.458 155 L N 1.317 122.525 121.223 -0.025 0.000 2.093 155 L HA -0.163 4.177 4.340 0.000 0.000 0.208 155 L C 2.495 179.334 176.870 -0.051 0.000 1.085 155 L CA 0.765 55.573 54.840 -0.054 0.000 0.755 155 L CB -0.455 41.565 42.059 -0.065 0.000 0.904 155 L HN 0.223 nan 8.230 nan 0.000 0.435 156 N N 0.369 119.052 118.700 -0.028 0.000 2.270 156 N HA -0.172 4.568 4.740 0.000 0.000 0.181 156 N C 1.608 177.119 175.510 0.002 0.000 1.016 156 N CA 1.089 54.131 53.050 -0.015 0.000 0.870 156 N CB 0.238 38.722 38.487 -0.004 0.000 0.979 156 N HN 0.459 nan 8.380 nan 0.000 0.431 157 E N 0.358 120.561 120.200 0.004 0.000 2.107 157 E HA -0.168 4.182 4.350 0.000 0.000 0.191 157 E C 1.790 178.403 176.600 0.023 0.000 0.982 157 E CA 1.056 57.466 56.400 0.016 0.000 0.809 157 E CB -0.010 29.699 29.700 0.016 0.000 0.756 157 E HN 0.621 nan 8.360 nan 0.000 0.459 158 E N 0.269 120.475 120.200 0.010 0.000 2.170 158 E HA -0.158 4.192 4.350 0.000 0.000 0.191 158 E C 0.927 177.553 176.600 0.043 0.000 0.981 158 E CA 0.455 56.866 56.400 0.019 0.000 0.830 158 E CB 0.195 29.891 29.700 -0.007 0.000 0.775 158 E HN -0.033 nan 8.360 nan 0.000 0.470 159 Q N -1.295 118.509 119.800 0.006 0.000 2.446 159 Q HA -0.245 4.095 4.340 0.000 0.000 0.184 159 Q C -0.672 175.250 176.000 -0.130 0.000 2.887 159 Q CA 2.340 58.146 55.803 0.006 0.000 0.208 159 Q CB -1.473 27.386 28.738 0.202 0.000 0.206 159 Q HN 0.488 nan 8.270 nan 0.000 0.395 160 W N 0.439 121.680 121.300 -0.098 0.000 2.819 160 W HA 0.621 5.281 4.660 0.000 0.000 0.337 160 W C -0.414 175.943 176.519 -0.270 0.000 1.077 160 W CA -0.588 56.649 57.345 -0.180 0.000 1.226 160 W CB 1.354 30.742 29.460 -0.119 0.000 1.419 160 W HN -0.029 nan 8.180 nan 0.000 0.502 161 V N 2.865 122.587 119.914 -0.319 0.000 2.461 161 V HA 0.152 4.272 4.120 0.000 0.000 0.275 161 V C 0.272 176.116 176.094 -0.417 0.000 1.047 161 V CA -0.902 61.084 62.300 -0.523 0.000 0.955 161 V CB 0.565 31.697 31.823 -1.151 0.000 0.988 161 V HN 0.454 nan 8.190 nan 0.000 0.471 162 E N 3.482 123.609 120.200 -0.122 0.000 2.338 162 E HA 0.237 4.587 4.350 0.000 0.000 0.272 162 E C -0.202 176.465 176.600 0.111 0.000 1.029 162 E CA -0.768 55.642 56.400 0.017 0.000 0.872 162 E CB 1.156 30.898 29.700 0.069 0.000 1.015 162 E HN 0.522 nan 8.360 nan 0.000 0.417 163 M N 2.951 122.670 119.600 0.199 0.000 2.239 163 M HA 0.024 4.504 4.480 0.000 0.000 0.348 163 M C -0.497 175.966 176.300 0.271 0.000 1.239 163 M CA 0.262 55.731 55.300 0.281 0.000 1.114 163 M CB 0.236 33.009 32.600 0.288 0.000 1.641 163 M HN 0.507 nan 8.290 nan 0.000 0.453 164 S N 1.906 117.808 115.700 0.335 0.000 2.671 164 S HA 0.429 4.899 4.470 0.000 0.000 0.277 164 S C 0.276 175.004 174.600 0.212 0.000 1.165 164 S CA -0.450 57.902 58.200 0.253 0.000 0.822 164 S CB 0.925 64.274 63.200 0.248 0.000 1.150 164 S HN 0.720 nan 8.310 nan 0.000 0.479 165 D N 0.523 121.010 120.400 0.145 0.000 2.149 165 D HA -0.136 4.504 4.640 0.000 0.000 0.198 165 D C 1.099 177.453 176.300 0.089 0.000 0.990 165 D CA 1.952 56.020 54.000 0.113 0.000 0.839 165 D CB -0.164 40.687 40.800 0.085 0.000 0.948 165 D HN 0.519 nan 8.370 nan 0.000 0.460 166 D N -0.903 119.524 120.400 0.044 0.000 2.104 166 D HA -0.185 4.455 4.640 0.000 0.000 0.194 166 D C 1.895 178.141 176.300 -0.090 0.000 0.994 166 D CA 1.039 54.998 54.000 -0.068 0.000 0.830 166 D CB -0.525 40.162 40.800 -0.189 0.000 0.959 166 D HN 0.439 nan 8.370 nan 0.000 0.452 167 Y N 0.803 121.152 120.300 0.083 0.000 2.200 167 Y HA -0.025 4.525 4.550 0.000 0.000 0.290 167 Y C 2.560 178.510 175.900 0.083 0.000 1.137 167 Y CA 0.860 59.009 58.100 0.083 0.000 1.163 167 Y CB 0.040 38.587 38.460 0.145 0.000 0.988 167 Y HN -0.133 nan 8.280 nan 0.000 0.518 168 R N -1.006 119.643 120.500 0.248 0.000 2.193 168 R HA -0.105 4.235 4.340 0.000 0.000 0.229 168 R C 1.681 178.101 176.300 0.200 0.000 1.110 168 R CA 1.643 57.869 56.100 0.209 0.000 0.988 168 R CB -0.403 29.995 30.300 0.163 0.000 0.871 168 R HN 0.238 nan 8.270 nan 0.000 0.458 169 T N -1.551 113.085 114.554 0.137 0.000 3.023 169 T HA 0.129 4.479 4.350 0.000 0.000 0.249 169 T C 1.150 175.798 174.700 -0.087 0.000 1.050 169 T CA 0.848 63.001 62.100 0.088 0.000 1.088 169 T CB 0.696 69.624 68.868 0.099 0.000 0.946 169 T HN 0.529 nan 8.240 nan 0.000 0.480 170 G N 1.877 110.638 108.800 -0.065 0.000 2.179 170 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 170 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 170 G C 0.907 175.673 174.900 -0.224 0.000 0.977 170 G CA 0.840 45.824 45.100 -0.194 0.000 0.641 170 G HN 0.473 nan 8.290 nan 0.000 0.533 171 K N 0.931 121.247 120.400 -0.141 0.000 2.211 171 K HA -0.147 4.173 4.320 0.000 0.000 0.204 171 K C 1.994 178.486 176.600 -0.181 0.000 1.047 171 K CA 1.663 57.890 56.287 -0.099 0.000 0.935 171 K CB -0.143 32.345 32.500 -0.019 0.000 0.728 171 K HN 0.606 nan 8.250 nan 0.000 0.452 172 N N 0.738 119.309 118.700 -0.215 0.000 2.235 172 N HA -0.011 4.729 4.740 0.000 0.000 0.209 172 N C 0.446 175.836 175.510 -0.201 0.000 1.122 172 N CA -0.262 52.649 53.050 -0.232 0.000 0.845 172 N CB -0.331 37.974 38.487 -0.304 0.000 1.004 172 N HN 0.229 nan 8.380 nan 0.000 0.499 173 M N -0.810 118.672 119.600 -0.197 0.000 2.198 173 M HA 0.506 4.986 4.480 0.000 0.000 0.315 173 M C -2.303 173.958 176.300 -0.065 0.000 1.134 173 M CA -1.390 53.832 55.300 -0.129 0.000 1.171 173 M CB -0.251 32.261 32.600 -0.147 0.000 1.413 173 M HN -0.296 nan 8.290 nan 0.000 0.467 174 P HA 0.148 nan 4.420 nan 0.000 0.266 174 P C -1.322 176.031 177.300 0.089 0.000 1.193 174 P CA 0.245 63.369 63.100 0.040 0.000 0.770 174 P CB 0.164 31.856 31.700 -0.014 0.000 0.836 175 F N -1.550 118.276 119.950 -0.207 0.000 2.773 175 F HA 0.444 4.971 4.527 0.000 0.000 0.314 175 F C -1.665 174.031 175.800 -0.172 0.000 1.160 175 F CA -1.246 56.597 58.000 -0.260 0.000 0.920 175 F CB 0.915 39.614 39.000 -0.502 0.000 1.323 175 F HN 0.179 nan 8.300 nan 0.000 0.457 176 Q N 2.011 121.604 119.800 -0.344 0.000 2.278 176 Q HA 0.513 4.853 4.340 0.000 0.000 0.257 176 Q C -0.472 175.316 176.000 -0.355 0.000 0.928 176 Q CA -0.907 54.680 55.803 -0.359 0.000 0.932 176 Q CB 1.703 30.371 28.738 -0.116 0.000 1.221 176 Q HN 0.779 nan 8.270 nan 0.000 0.434 177 S N 1.927 117.375 115.700 -0.420 0.000 2.549 177 S HA 0.095 4.565 4.470 0.000 0.000 0.279 177 S C 0.807 175.469 174.600 0.105 0.000 1.321 177 S CA -0.593 57.565 58.200 -0.070 0.000 1.054 177 S CB 0.689 63.849 63.200 -0.067 0.000 0.899 177 S HN 0.514 nan 8.310 nan 0.000 0.497 178 L N 2.792 124.166 121.223 0.252 0.000 2.141 178 L HA 0.269 4.609 4.340 0.000 0.000 0.209 178 L C 1.627 178.693 176.870 0.326 0.000 1.094 178 L CA 1.908 56.895 54.840 0.244 0.000 0.763 178 L CB -1.951 40.235 42.059 0.211 0.000 0.908 178 L HN 1.284 nan 8.230 nan 0.000 0.437 179 G N -2.147 106.816 108.800 0.272 0.000 2.570 179 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 179 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 179 G C 0.627 175.673 174.900 0.243 0.000 1.257 179 G CA -0.027 45.213 45.100 0.233 0.000 0.846 179 G HN 0.149 nan 8.290 nan 0.000 0.627 180 T N -2.075 112.580 114.554 0.168 0.000 2.977 180 T HA -0.160 4.191 4.350 0.000 0.000 0.271 180 T C 1.872 176.638 174.700 0.110 0.000 1.105 180 T CA 2.262 64.438 62.100 0.125 0.000 1.116 180 T CB -0.180 68.738 68.868 0.084 0.000 0.878 180 T HN 1.101 nan 8.240 nan 0.000 0.509 181 Y N 1.345 121.633 120.300 -0.021 0.000 2.333 181 Y HA 0.128 4.678 4.550 0.000 0.000 0.290 181 Y C 0.135 175.879 175.900 -0.259 0.000 1.144 181 Y CA 0.167 58.159 58.100 -0.180 0.000 1.228 181 Y CB -0.090 38.183 38.460 -0.313 0.000 0.985 181 Y HN 0.236 nan 8.280 nan 0.000 0.542 182 Y N 0.521 120.899 120.300 0.131 0.000 2.457 182 Y HA 0.439 4.989 4.550 0.000 0.000 0.333 182 Y C 0.211 176.116 175.900 0.007 0.000 1.119 182 Y CA -1.521 56.611 58.100 0.054 0.000 1.143 182 Y CB 0.599 39.149 38.460 0.150 0.000 1.230 182 Y HN -0.325 nan 8.280 nan 0.000 0.469 183 R N 3.898 124.486 120.500 0.145 0.000 2.401 183 R HA 0.182 4.522 4.340 0.000 0.000 0.299 183 R C -2.552 173.774 176.300 0.044 0.000 1.064 183 R CA -1.732 54.400 56.100 0.052 0.000 1.000 183 R CB 0.294 30.597 30.300 0.004 0.000 0.973 183 R HN 0.449 nan 8.270 nan 0.000 0.438 184 P HA 0.106 nan 4.420 nan 0.000 0.266 184 P C -2.301 174.878 177.300 -0.201 0.000 1.215 184 P CA -0.878 62.209 63.100 -0.022 0.000 0.763 184 P CB 0.176 31.900 31.700 0.040 0.000 0.806 185 P HA 0.174 nan 4.420 nan 0.000 0.276 185 P C -0.438 176.383 177.300 -0.797 0.000 1.261 185 P CA -0.465 62.266 63.100 -0.616 0.000 0.800 185 P CB 0.893 32.124 31.700 -0.782 0.000 1.066 186 N N 0.796 119.173 118.700 -0.538 0.000 2.415 186 N HA 0.081 4.821 4.740 0.000 0.000 0.246 186 N C -0.581 174.719 175.510 -0.350 0.000 1.078 186 N CA 0.004 52.831 53.050 -0.370 0.000 0.942 186 N CB 0.170 38.552 38.487 -0.175 0.000 1.140 186 N HN 0.427 nan 8.380 nan 0.000 0.501 187 W N 1.263 122.513 121.300 -0.083 0.000 2.356 187 W HA 0.119 4.779 4.660 0.000 0.000 0.311 187 W C 1.602 178.093 176.519 -0.048 0.000 1.328 187 W CA -0.577 56.706 57.345 -0.103 0.000 1.251 187 W CB 0.619 29.939 29.460 -0.234 0.000 1.280 187 W HN 0.493 nan 8.180 nan 0.000 0.524 188 T N -1.085 113.616 114.554 0.246 0.000 2.975 188 T HA 0.139 4.489 4.350 0.000 0.000 0.257 188 T C -0.507 174.363 174.700 0.284 0.000 1.003 188 T CA -0.082 62.133 62.100 0.192 0.000 0.932 188 T CB 0.196 69.143 68.868 0.131 0.000 1.087 188 T HN 0.421 nan 8.240 nan 0.000 0.512 189 W N -0.231 121.108 121.300 0.065 0.000 3.059 189 W HA 0.594 5.254 4.660 0.000 0.000 0.329 189 W C -1.656 174.894 176.519 0.051 0.000 1.246 189 W CA -0.555 56.810 57.345 0.034 0.000 1.190 189 W CB 1.101 30.561 29.460 0.000 0.000 1.423 189 W HN 0.270 nan 8.180 nan 0.000 0.571 190 G N 2.802 111.015 108.800 -0.978 0.000 2.719 190 G HA2 0.479 4.439 3.960 0.000 0.000 0.298 190 G HA3 0.479 4.439 3.960 0.000 0.000 0.298 190 G C -2.473 171.591 174.900 -1.392 0.000 1.411 190 G CA -1.139 43.438 45.100 -0.872 0.000 0.991 190 G HN 0.219 nan 8.290 nan 0.000 0.509 191 P HA -0.059 nan 4.420 nan 0.000 0.226 191 P C 0.527 177.650 177.300 -0.295 0.000 1.153 191 P CA 0.625 63.460 63.100 -0.441 0.000 0.777 191 P CB 0.413 32.057 31.700 -0.093 0.000 0.794 192 N N 0.052 118.559 118.700 -0.322 0.000 2.322 192 N HA 0.114 4.854 4.740 0.000 0.000 0.216 192 N C 0.392 175.717 175.510 -0.308 0.000 1.144 192 N CA -0.351 52.515 53.050 -0.307 0.000 0.830 192 N CB -0.939 37.425 38.487 -0.205 0.000 1.034 192 N HN 0.238 nan 8.380 nan 0.000 0.484 193 F N -0.192 119.598 119.950 -0.266 0.000 2.527 193 F HA 0.370 4.897 4.527 0.000 0.000 0.316 193 F C 0.247 176.013 175.800 -0.056 0.000 1.258 193 F CA -0.809 57.093 58.000 -0.163 0.000 1.314 193 F CB 0.342 39.238 39.000 -0.174 0.000 1.200 193 F HN -0.221 nan 8.300 nan 0.000 0.577 194 I N 1.745 122.413 120.570 0.164 0.000 2.468 194 I HA 0.169 4.339 4.170 0.000 0.000 0.285 194 I C -0.794 175.438 176.117 0.192 0.000 1.039 194 I CA -0.692 60.626 61.300 0.031 0.000 1.074 194 I CB 1.446 39.380 38.000 -0.112 0.000 1.228 194 I HN 0.604 nan 8.210 nan 0.000 0.436 195 N N 9.188 128.028 118.700 0.233 0.000 2.558 195 N HA 0.238 4.978 4.740 0.000 0.000 0.233 195 N C -1.477 174.013 175.510 -0.034 0.000 1.038 195 N CA -2.174 50.993 53.050 0.194 0.000 0.934 195 N CB 1.415 40.080 38.487 0.298 0.000 1.175 195 N HN 0.324 nan 8.380 nan 0.000 0.512 196 P HA -0.188 nan 4.420 nan 0.000 0.217 196 P C 0.673 177.580 177.300 -0.655 0.000 1.148 196 P CA 1.422 64.080 63.100 -0.737 0.000 0.834 196 P CB 0.041 30.767 31.700 -1.625 0.000 0.783 197 Y N 0.247 120.369 120.300 -0.297 0.000 2.439 197 Y HA -0.035 4.516 4.550 0.000 0.000 0.292 197 Y C 2.389 178.256 175.900 -0.055 0.000 1.130 197 Y CA 0.963 59.016 58.100 -0.079 0.000 1.254 197 Y CB -0.768 37.687 38.460 -0.009 0.000 1.000 197 Y HN 0.105 nan 8.280 nan 0.000 0.554 198 Q N -0.801 119.022 119.800 0.039 0.000 2.198 198 Q HA 0.097 4.437 4.340 0.000 0.000 0.209 198 Q C 1.522 177.428 176.000 -0.156 0.000 0.848 198 Q CA -0.046 55.734 55.803 -0.040 0.000 0.974 198 Q CB 0.531 29.256 28.738 -0.022 0.000 1.115 198 Q HN 0.302 nan 8.270 nan 0.000 0.494 199 V N 0.893 120.747 119.914 -0.099 0.000 2.913 199 V HA -0.181 3.939 4.120 0.000 0.000 0.260 199 V C 2.238 178.257 176.094 -0.125 0.000 1.098 199 V CA 2.198 64.489 62.300 -0.015 0.000 1.121 199 V CB -0.758 31.079 31.823 0.024 0.000 0.714 199 V HN 0.540 nan 8.190 nan 0.000 0.487 200 T N -3.116 111.278 114.554 -0.266 0.000 3.160 200 T HA -0.016 4.334 4.350 0.000 0.000 0.257 200 T C 1.668 176.209 174.700 -0.265 0.000 1.147 200 T CA 0.893 62.672 62.100 -0.535 0.000 1.064 200 T CB 0.290 68.919 68.868 -0.398 0.000 0.949 200 T HN 0.284 nan 8.240 nan 0.000 0.526 201 V N 0.094 119.820 119.914 -0.314 0.000 2.809 201 V HA 0.207 4.327 4.120 0.000 0.000 0.256 201 V C 0.411 176.387 176.094 -0.198 0.000 1.080 201 V CA 0.555 62.678 62.300 -0.295 0.000 1.102 201 V CB -0.699 30.831 31.823 -0.488 0.000 0.705 201 V HN 0.435 nan 8.190 nan 0.000 0.475 202 F N 0.855 120.873 119.950 0.113 0.000 2.375 202 F HA 0.464 4.991 4.527 0.000 0.000 0.313 202 F C -1.864 174.087 175.800 0.252 0.000 1.176 202 F CA -3.019 55.089 58.000 0.179 0.000 1.142 202 F CB -0.860 38.219 39.000 0.131 0.000 1.275 202 F HN -0.110 nan 8.300 nan 0.000 0.544 203 P HA 0.097 nan 4.420 nan 0.000 0.266 203 P C -0.843 176.576 177.300 0.198 0.000 1.215 203 P CA 0.732 63.918 63.100 0.144 0.000 0.763 203 P CB 0.099 31.762 31.700 -0.062 0.000 0.806 204 H N 1.404 120.498 119.070 0.040 0.000 2.902 204 H HA 0.515 5.071 4.556 0.000 0.000 0.297 204 H C -1.590 173.750 175.328 0.020 0.000 1.406 204 H CA -0.851 55.218 56.048 0.035 0.000 1.134 204 H CB 1.089 30.894 29.762 0.072 0.000 1.833 204 H HN 0.325 nan 8.280 nan 0.000 0.527 205 Q N 0.440 120.239 119.800 -0.003 0.000 2.511 205 Q HA 0.533 4.873 4.340 0.000 0.000 0.289 205 Q C -0.924 175.166 176.000 0.151 0.000 1.021 205 Q CA -0.933 54.855 55.803 -0.026 0.000 0.785 205 Q CB 3.543 32.260 28.738 -0.035 0.000 1.472 205 Q HN 0.509 nan 8.270 nan 0.000 0.411 206 I N 1.746 122.390 120.570 0.124 0.000 2.404 206 I HA 0.328 4.498 4.170 0.000 0.000 0.293 206 I C -0.644 175.519 176.117 0.076 0.000 0.992 206 I CA -0.703 60.669 61.300 0.118 0.000 1.149 206 I CB 1.582 39.659 38.000 0.128 0.000 1.315 206 I HN 0.355 nan 8.210 nan 0.000 0.446 207 L N 7.439 128.700 121.223 0.063 0.000 2.315 207 L HA 0.349 4.689 4.340 0.000 0.000 0.278 207 L C -0.157 176.780 176.870 0.111 0.000 1.088 207 L CA -0.007 54.876 54.840 0.070 0.000 0.899 207 L CB -0.042 42.049 42.059 0.053 0.000 1.277 207 L HN 0.622 nan 8.230 nan 0.000 0.431 208 N N 2.664 121.430 118.700 0.111 0.000 2.434 208 N HA 0.248 4.989 4.740 0.000 0.000 0.272 208 N C 1.181 176.774 175.510 0.138 0.000 1.040 208 N CA 0.274 53.403 53.050 0.132 0.000 0.956 208 N CB 1.733 40.276 38.487 0.094 0.000 1.108 208 N HN 0.748 nan 8.380 nan 0.000 0.481 209 A N 4.077 127.006 122.820 0.181 0.000 1.958 209 A HA -0.263 4.057 4.320 0.000 0.000 0.221 209 A C 1.948 179.588 177.584 0.094 0.000 1.178 209 A CA 1.734 53.858 52.037 0.145 0.000 0.642 209 A CB -0.441 18.645 19.000 0.143 0.000 0.816 209 A HN 0.921 nan 8.150 nan 0.000 0.453 210 R N -0.853 119.695 120.500 0.079 0.000 2.276 210 R HA 0.032 4.372 4.340 0.000 0.000 0.203 210 R C 1.629 177.954 176.300 0.041 0.000 1.017 210 R CA 1.700 57.830 56.100 0.050 0.000 1.010 210 R CB -0.754 29.566 30.300 0.033 0.000 0.900 210 R HN 0.490 nan 8.270 nan 0.000 0.469 211 T N -2.914 111.669 114.554 0.049 0.000 2.999 211 T HA 0.182 4.532 4.350 0.000 0.000 0.247 211 T C 0.558 175.278 174.700 0.033 0.000 1.012 211 T CA 0.328 62.450 62.100 0.037 0.000 1.048 211 T CB 0.196 69.086 68.868 0.036 0.000 1.020 211 T HN 0.307 nan 8.240 nan 0.000 0.478 212 S N 0.145 115.870 115.700 0.041 0.000 2.615 212 S HA 0.495 4.965 4.470 0.000 0.000 0.269 212 S C 0.327 174.949 174.600 0.037 0.000 1.161 212 S CA 0.102 58.321 58.200 0.030 0.000 0.817 212 S CB 1.166 64.379 63.200 0.022 0.000 1.131 212 S HN 0.420 nan 8.310 nan 0.000 0.467 213 T N -1.495 113.072 114.554 0.022 0.000 3.092 213 T HA 0.543 4.894 4.350 0.000 0.000 0.258 213 T C 0.425 175.134 174.700 0.016 0.000 1.031 213 T CA 0.447 62.561 62.100 0.023 0.000 0.925 213 T CB -0.861 68.009 68.868 0.005 0.000 1.036 213 T HN 1.576 nan 8.240 nan 0.000 0.544 214 S N 0.145 115.851 115.700 0.010 0.000 2.587 214 S HA 0.720 5.190 4.470 0.000 0.000 0.269 214 S C -1.228 173.371 174.600 -0.001 0.000 1.154 214 S CA -0.412 57.786 58.200 -0.003 0.000 0.824 214 S CB 1.628 64.808 63.200 -0.033 0.000 1.118 214 S HN 1.012 nan 8.310 nan 0.000 0.462 215 V N -1.646 118.265 119.914 -0.004 0.000 2.971 215 V HA 0.897 5.017 4.120 0.000 0.000 0.309 215 V C -1.835 174.256 176.094 -0.006 0.000 1.130 215 V CA -0.768 61.530 62.300 -0.003 0.000 0.964 215 V CB 1.581 33.409 31.823 0.008 0.000 1.029 215 V HN 0.975 nan 8.190 nan 0.000 0.427 216 D N 2.368 122.765 120.400 -0.006 0.000 2.646 216 D HA 0.812 5.452 4.640 0.000 0.000 0.245 216 D C -0.952 175.348 176.300 -0.000 0.000 1.099 216 D CA -0.186 53.822 54.000 0.014 0.000 0.849 216 D CB 2.366 43.180 40.800 0.023 0.000 1.448 216 D HN 0.754 nan 8.370 nan 0.000 0.489 217 I N 1.556 122.131 120.570 0.007 0.000 2.686 217 I HA 0.380 4.550 4.170 0.000 0.000 0.295 217 I C -0.903 175.179 176.117 -0.059 0.000 1.114 217 I CA -0.783 60.485 61.300 -0.053 0.000 1.038 217 I CB 2.255 40.202 38.000 -0.088 0.000 1.238 217 I HN 0.246 nan 8.210 nan 0.000 0.420 218 N N 5.104 123.736 118.700 -0.112 0.000 2.504 218 N HA 0.625 5.365 4.740 0.000 0.000 0.280 218 N C -1.476 173.899 175.510 -0.225 0.000 1.052 218 N CA -0.489 52.487 53.050 -0.124 0.000 0.887 218 N CB 1.992 40.438 38.487 -0.068 0.000 1.323 218 N HN 0.450 nan 8.380 nan 0.000 0.509 219 V N 1.793 121.518 119.914 -0.314 0.000 2.864 219 V HA 0.791 4.911 4.120 0.000 0.000 0.314 219 V C -2.676 173.293 176.094 -0.208 0.000 1.073 219 V CA -2.025 60.013 62.300 -0.436 0.000 0.956 219 V CB 1.869 33.015 31.823 -1.128 0.000 1.023 219 V HN 0.492 nan 8.190 nan 0.000 0.435 220 P HA 0.293 nan 4.420 nan 0.000 0.284 220 P C -1.325 176.190 177.300 0.358 0.000 1.287 220 P CA -0.576 62.616 63.100 0.153 0.000 0.824 220 P CB 1.103 32.926 31.700 0.205 0.000 1.180 221 Y N 2.034 122.448 120.300 0.190 0.000 2.497 221 Y HA 0.362 4.912 4.550 0.000 0.000 0.334 221 Y C 0.233 176.281 175.900 0.246 0.000 1.199 221 Y CA 0.272 58.504 58.100 0.219 0.000 1.425 221 Y CB -0.096 38.400 38.460 0.060 0.000 1.291 221 Y HN 0.263 nan 8.280 nan 0.000 0.562 222 I N 2.536 122.609 120.570 -0.828 0.000 2.994 222 I HA 1.031 5.201 4.170 0.000 0.000 0.306 222 I C -0.438 175.052 176.117 -1.045 0.000 1.195 222 I CA -0.953 59.914 61.300 -0.721 0.000 1.001 222 I CB 2.352 40.133 38.000 -0.366 0.000 1.244 222 I HN 0.858 nan 8.210 nan 0.000 0.437 223 G N 2.701 111.159 108.800 -0.569 0.000 2.340 223 G HA2 0.246 4.206 3.960 0.000 0.000 0.298 223 G HA3 0.246 4.206 3.960 0.000 0.000 0.298 223 G C -0.505 174.308 174.900 -0.145 0.000 1.498 223 G CA -0.101 44.801 45.100 -0.330 0.000 0.847 223 G HN 0.970 nan 8.290 nan 0.000 0.594 224 E N -1.253 118.894 120.200 -0.089 0.000 2.482 224 E HA 0.189 4.539 4.350 0.000 0.000 0.196 224 E C 1.028 177.620 176.600 -0.013 0.000 1.047 224 E CA 1.087 57.456 56.400 -0.052 0.000 0.869 224 E CB 0.066 29.739 29.700 -0.046 0.000 0.836 224 E HN 0.660 nan 8.360 nan 0.000 0.520 225 T N -3.689 110.877 114.554 0.021 0.000 2.864 225 T HA 0.282 4.632 4.350 0.000 0.000 0.299 225 T C -2.184 172.580 174.700 0.108 0.000 1.166 225 T CA -1.906 60.219 62.100 0.041 0.000 1.007 225 T CB 1.739 70.618 68.868 0.019 0.000 1.219 225 T HN -0.310 nan 8.240 nan 0.000 0.506 226 P HA -0.015 nan 4.420 nan 0.000 0.217 226 P C 0.643 177.902 177.300 -0.068 0.000 1.148 226 P CA 1.344 64.460 63.100 0.028 0.000 0.828 226 P CB 0.067 31.738 31.700 -0.048 0.000 0.783 227 T N -2.220 112.296 114.554 -0.063 0.000 2.816 227 T HA 0.450 4.800 4.350 0.000 0.000 0.299 227 T C -1.711 172.957 174.700 -0.053 0.000 1.230 227 T CA -0.643 61.362 62.100 -0.158 0.000 1.007 227 T CB 1.833 70.555 68.868 -0.244 0.000 1.289 227 T HN -0.136 nan 8.240 nan 0.000 0.508 228 Q N 0.413 120.170 119.800 -0.071 0.000 2.495 228 Q HA 0.532 4.872 4.340 0.000 0.000 0.287 228 Q C -1.072 174.825 176.000 -0.171 0.000 1.078 228 Q CA -0.942 54.816 55.803 -0.074 0.000 0.793 228 Q CB 2.123 30.889 28.738 0.046 0.000 1.459 228 Q HN 0.663 nan 8.270 nan 0.000 0.422 229 S N 0.195 115.785 115.700 -0.182 0.000 2.546 229 S HA 0.004 4.474 4.470 0.000 0.000 0.290 229 S C 0.677 175.240 174.600 -0.062 0.000 1.262 229 S CA 0.051 58.143 58.200 -0.180 0.000 1.083 229 S CB 0.380 63.563 63.200 -0.028 0.000 0.859 229 S HN 0.667 nan 8.310 nan 0.000 0.495 230 S N 4.305 119.981 115.700 -0.040 0.000 2.359 230 S HA -0.131 4.339 4.470 0.000 0.000 0.224 230 S C 1.656 176.243 174.600 -0.022 0.000 1.035 230 S CA 1.542 59.743 58.200 0.001 0.000 1.018 230 S CB -0.482 62.745 63.200 0.045 0.000 0.876 230 S HN 0.854 nan 8.310 nan 0.000 0.448 231 E N 0.303 120.457 120.200 -0.076 0.000 2.347 231 E HA -0.044 4.306 4.350 0.000 0.000 0.196 231 E C 2.024 178.576 176.600 -0.079 0.000 1.008 231 E CA 1.292 57.589 56.400 -0.172 0.000 0.852 231 E CB -0.014 29.401 29.700 -0.474 0.000 0.783 231 E HN 0.731 nan 8.360 nan 0.000 0.505 232 T N -3.309 111.230 114.554 -0.024 0.000 2.958 232 T HA 0.065 4.416 4.350 0.000 0.000 0.256 232 T C 0.692 175.399 174.700 0.012 0.000 0.983 232 T CA -0.498 61.603 62.100 0.000 0.000 0.924 232 T CB -0.162 68.715 68.868 0.015 0.000 1.136 232 T HN 0.131 nan 8.240 nan 0.000 0.506 233 Q N 1.541 121.355 119.800 0.023 0.000 2.432 233 Q HA 0.224 4.564 4.340 0.000 0.000 0.264 233 Q C -0.209 175.820 176.000 0.049 0.000 1.035 233 Q CA -0.069 55.757 55.803 0.037 0.000 0.908 233 Q CB 0.284 29.066 28.738 0.072 0.000 1.280 233 Q HN 0.433 nan 8.270 nan 0.000 0.455 234 N N 0.980 119.693 118.700 0.021 0.000 2.635 234 N HA 0.056 4.796 4.740 0.000 0.000 0.252 234 N C -0.600 174.879 175.510 -0.051 0.000 1.589 234 N CA -0.041 53.015 53.050 0.010 0.000 0.828 234 N CB 0.612 39.085 38.487 -0.024 0.000 1.403 234 N HN 0.600 nan 8.380 nan 0.000 0.518 235 S N 0.011 115.682 115.700 -0.049 0.000 2.428 235 S HA 0.042 4.512 4.470 0.000 0.000 0.230 235 S C -0.073 174.278 174.600 -0.416 0.000 1.014 235 S CA 0.865 58.905 58.200 -0.267 0.000 0.957 235 S CB 0.132 63.133 63.200 -0.331 0.000 0.784 235 S HN 0.443 nan 8.310 nan 0.000 0.499 236 W N 0.386 121.687 121.300 0.002 0.000 2.702 236 W HA 0.493 5.154 4.660 0.000 0.000 0.331 236 W C -0.739 175.676 176.519 -0.174 0.000 1.049 236 W CA -0.653 56.652 57.345 -0.067 0.000 1.230 236 W CB 1.700 31.178 29.460 0.029 0.000 1.408 236 W HN -0.311 nan 8.180 nan 0.000 0.492 237 T N 3.777 118.377 114.554 0.076 0.000 2.879 237 T HA 0.291 4.641 4.350 0.000 0.000 0.290 237 T C -1.329 173.291 174.700 -0.133 0.000 0.993 237 T CA -0.670 61.373 62.100 -0.095 0.000 0.975 237 T CB 1.076 69.854 68.868 -0.150 0.000 0.981 237 T HN 0.232 nan 8.240 nan 0.000 0.439 238 L N 4.809 125.902 121.223 -0.217 0.000 2.313 238 L HA 0.528 4.868 4.340 0.000 0.000 0.282 238 L C -0.840 175.894 176.870 -0.228 0.000 1.092 238 L CA -0.139 54.558 54.840 -0.238 0.000 0.831 238 L CB 0.064 41.913 42.059 -0.350 0.000 1.159 238 L HN 0.575 nan 8.230 nan 0.000 0.442 239 L N 6.495 127.612 121.223 -0.175 0.000 2.313 239 L HA 0.564 4.904 4.340 0.000 0.000 0.283 239 L C -1.243 175.569 176.870 -0.096 0.000 1.013 239 L CA -0.691 54.059 54.840 -0.149 0.000 0.816 239 L CB 1.938 43.887 42.059 -0.183 0.000 1.236 239 L HN 0.400 nan 8.230 nan 0.000 0.419 240 V N 6.345 126.219 119.914 -0.066 0.000 2.376 240 V HA 0.449 4.569 4.120 0.000 0.000 0.287 240 V C -0.079 176.090 176.094 0.125 0.000 1.015 240 V CA -0.338 61.946 62.300 -0.027 0.000 0.834 240 V CB 1.673 33.427 31.823 -0.115 0.000 1.001 240 V HN 0.788 nan 8.190 nan 0.000 0.428 241 M N 5.189 124.858 119.600 0.116 0.000 2.395 241 M HA 0.634 5.114 4.480 0.000 0.000 0.307 241 M C -1.284 175.052 176.300 0.060 0.000 1.091 241 M CA -0.604 54.810 55.300 0.191 0.000 0.919 241 M CB 2.160 34.853 32.600 0.156 0.000 1.662 241 M HN 0.370 nan 8.290 nan 0.000 0.440 242 V N 6.086 126.001 119.914 0.001 0.000 2.521 242 V HA 0.072 4.192 4.120 0.000 0.000 0.286 242 V C 0.790 176.838 176.094 -0.076 0.000 1.034 242 V CA 0.247 62.455 62.300 -0.154 0.000 1.045 242 V CB 0.911 32.591 31.823 -0.238 0.000 0.974 242 V HN 0.937 nan 8.190 nan 0.000 0.480 243 L N 4.778 125.961 121.223 -0.067 0.000 2.362 243 L HA 0.288 4.628 4.340 0.000 0.000 0.204 243 L C 0.064 176.866 176.870 -0.114 0.000 1.060 243 L CA 0.614 55.401 54.840 -0.089 0.000 0.827 243 L CB 0.549 42.609 42.059 0.001 0.000 1.027 243 L HN 0.416 nan 8.230 nan 0.000 0.474 244 V N 0.600 120.515 119.914 0.003 0.000 2.525 244 V HA 0.343 4.463 4.120 0.000 0.000 0.299 244 V C -2.377 173.799 176.094 0.136 0.000 1.034 244 V CA -1.643 60.677 62.300 0.032 0.000 0.863 244 V CB 1.679 33.540 31.823 0.062 0.000 0.999 244 V HN -0.054 nan 8.190 nan 0.000 0.423 245 P HA 0.023 nan 4.420 nan 0.000 0.265 245 P C -0.369 176.955 177.300 0.041 0.000 1.187 245 P CA -0.130 63.018 63.100 0.080 0.000 0.766 245 P CB 0.434 32.118 31.700 -0.028 0.000 0.820 246 L N 3.524 124.694 121.223 -0.088 0.000 2.456 246 L HA 0.385 4.725 4.340 0.000 0.000 0.272 246 L C -0.037 176.665 176.870 -0.280 0.000 1.189 246 L CA 0.992 55.565 54.840 -0.444 0.000 0.846 246 L CB -0.077 41.339 42.059 -1.071 0.000 1.111 246 L HN 0.280 nan 8.230 nan 0.000 0.475 247 D N 2.175 122.452 120.400 -0.206 0.000 2.654 247 D HA 0.540 5.181 4.640 0.000 0.000 0.231 247 D C -1.730 174.469 176.300 -0.169 0.000 1.239 247 D CA 0.099 53.925 54.000 -0.290 0.000 0.790 247 D CB 1.410 42.089 40.800 -0.202 0.000 1.480 247 D HN 0.434 nan 8.370 nan 0.000 0.442 248 Y N -1.011 119.176 120.300 -0.187 0.000 2.732 248 Y HA 0.487 5.037 4.550 0.000 0.000 0.342 248 Y C -1.094 174.704 175.900 -0.170 0.000 1.203 248 Y CA -1.148 56.800 58.100 -0.253 0.000 1.092 248 Y CB 0.465 38.609 38.460 -0.527 0.000 1.345 248 Y HN -0.068 nan 8.280 nan 0.000 0.458 249 K N 0.967 121.413 120.400 0.076 0.000 2.098 249 K HA 0.228 4.548 4.320 0.000 0.000 0.257 249 K C -0.520 176.147 176.600 0.112 0.000 0.999 249 K CA -0.869 55.443 56.287 0.042 0.000 0.924 249 K CB 1.460 33.980 32.500 0.033 0.000 1.028 249 K HN 0.888 nan 8.250 nan 0.000 0.466 250 E N -0.045 120.187 120.200 0.054 0.000 2.529 250 E HA 0.084 4.435 4.350 0.000 0.000 0.259 250 E C 0.813 177.430 176.600 0.028 0.000 0.966 250 E CA 1.707 58.141 56.400 0.057 0.000 0.937 250 E CB -0.105 29.606 29.700 0.018 0.000 0.923 250 E HN 0.714 nan 8.360 nan 0.000 0.468 251 G N 2.545 111.356 108.800 0.018 0.000 2.339 251 G HA2 -0.187 3.773 3.960 0.000 0.000 0.209 251 G HA3 -0.187 3.773 3.960 0.000 0.000 0.209 251 G C 0.383 175.241 174.900 -0.070 0.000 1.015 251 G CA -0.028 45.054 45.100 -0.030 0.000 0.635 251 G HN 0.971 nan 8.290 nan 0.000 0.499 252 A N 0.894 123.658 122.820 -0.092 0.000 2.386 252 A HA 0.642 4.962 4.320 0.000 0.000 0.248 252 A C 0.859 178.290 177.584 -0.254 0.000 1.082 252 A CA 1.086 53.005 52.037 -0.195 0.000 0.789 252 A CB 0.102 18.877 19.000 -0.376 0.000 1.025 252 A HN 0.890 nan 8.150 nan 0.000 0.490 253 T N 2.171 116.635 114.554 -0.150 0.000 2.908 253 T HA 0.352 4.702 4.350 0.000 0.000 0.301 253 T C 0.918 175.417 174.700 -0.334 0.000 1.019 253 T CA 0.928 62.934 62.100 -0.157 0.000 1.152 253 T CB -0.113 68.698 68.868 -0.094 0.000 0.966 253 T HN 0.943 nan 8.240 nan 0.000 0.540 254 T N -0.068 114.334 114.554 -0.254 0.000 2.927 254 T HA 0.368 4.718 4.350 0.000 0.000 0.281 254 T C -0.371 174.286 174.700 -0.071 0.000 0.998 254 T CA -1.057 60.910 62.100 -0.222 0.000 1.019 254 T CB 0.723 69.598 68.868 0.013 0.000 1.061 254 T HN 0.592 nan 8.240 nan 0.000 0.518 255 D N 1.181 121.594 120.400 0.023 0.000 2.802 255 D HA -0.092 4.548 4.640 0.000 0.000 0.229 255 D C -2.191 174.151 176.300 0.069 0.000 1.203 255 D CA 0.290 54.336 54.000 0.077 0.000 0.712 255 D CB -1.187 39.672 40.800 0.097 0.000 0.973 255 D HN 0.580 nan 8.370 nan 0.000 0.407 256 P HA 0.016 nan 4.420 nan 0.000 0.265 256 P C 0.435 177.831 177.300 0.160 0.000 1.193 256 P CA 0.426 63.556 63.100 0.050 0.000 0.765 256 P CB 0.973 32.672 31.700 -0.001 0.000 0.823 257 E N 1.880 122.146 120.200 0.111 0.000 2.345 257 E HA 0.444 4.794 4.350 0.000 0.000 0.259 257 E C -0.061 176.623 176.600 0.140 0.000 1.117 257 E CA -0.557 55.917 56.400 0.123 0.000 0.913 257 E CB 0.633 30.373 29.700 0.067 0.000 1.057 257 E HN 0.422 nan 8.360 nan 0.000 0.432 258 I N 1.322 121.968 120.570 0.126 0.000 2.499 258 I HA 0.250 4.420 4.170 0.000 0.000 0.288 258 I C -0.258 175.915 176.117 0.092 0.000 1.048 258 I CA -0.519 60.848 61.300 0.113 0.000 1.062 258 I CB 2.010 40.077 38.000 0.111 0.000 1.238 258 I HN 0.563 nan 8.210 nan 0.000 0.426 259 T N 2.145 116.751 114.554 0.087 0.000 2.907 259 T HA 0.843 5.193 4.350 0.000 0.000 0.290 259 T C -0.762 174.034 174.700 0.160 0.000 1.066 259 T CA -0.737 61.407 62.100 0.074 0.000 1.012 259 T CB 2.287 71.133 68.868 -0.036 0.000 1.184 259 T HN 0.416 nan 8.240 nan 0.000 0.522 260 F N -1.690 118.227 119.950 -0.055 0.000 2.631 260 F HA 0.845 5.372 4.527 0.000 0.000 0.308 260 F C -1.166 174.624 175.800 -0.017 0.000 1.097 260 F CA -1.138 56.832 58.000 -0.050 0.000 0.952 260 F CB 1.427 40.387 39.000 -0.067 0.000 1.307 260 F HN 0.619 nan 8.300 nan 0.000 0.450 261 S N 1.450 117.204 115.700 0.090 0.000 2.521 261 S HA 0.826 5.296 4.470 0.000 0.000 0.295 261 S C -1.231 173.656 174.600 0.479 0.000 1.098 261 S CA -0.710 57.570 58.200 0.133 0.000 0.999 261 S CB 1.930 65.106 63.200 -0.041 0.000 1.034 261 S HN 0.617 nan 8.310 nan 0.000 0.483 262 V N 3.136 123.363 119.914 0.521 0.000 2.656 262 V HA 0.621 4.741 4.120 0.000 0.000 0.307 262 V C -0.251 176.093 176.094 0.416 0.000 1.051 262 V CA -0.813 61.784 62.300 0.494 0.000 0.893 262 V CB 1.927 33.977 31.823 0.377 0.000 0.999 262 V HN 0.816 nan 8.190 nan 0.000 0.426 263 R N 5.841 126.379 120.500 0.064 0.000 2.483 263 R HA 0.488 4.828 4.340 0.000 0.000 0.303 263 R C -2.936 173.266 176.300 -0.163 0.000 0.987 263 R CA -1.805 54.114 56.100 -0.301 0.000 0.881 263 R CB 2.772 32.348 30.300 -1.207 0.000 1.177 263 R HN 0.479 nan 8.270 nan 0.000 0.451 264 P HA 0.096 nan 4.420 nan 0.000 0.276 264 P C -0.892 176.094 177.300 -0.523 0.000 1.230 264 P CA -0.059 62.688 63.100 -0.589 0.000 0.776 264 P CB 1.513 32.580 31.700 -1.055 0.000 0.888 265 T N -1.719 112.526 114.554 -0.515 0.000 2.856 265 T HA 0.350 4.700 4.350 0.000 0.000 0.283 265 T C 0.108 174.597 174.700 -0.351 0.000 1.008 265 T CA -0.765 61.108 62.100 -0.379 0.000 0.997 265 T CB 0.242 68.935 68.868 -0.291 0.000 0.992 265 T HN 0.275 nan 8.240 nan 0.000 0.454 266 S N 2.745 118.260 115.700 -0.307 0.000 3.477 266 S HA -0.092 4.378 4.470 0.000 0.000 0.371 266 S C -1.984 172.350 174.600 -0.443 0.000 0.965 266 S CA 0.381 58.386 58.200 -0.324 0.000 1.239 266 S CB -1.586 61.517 63.200 -0.163 0.000 0.918 266 S HN 0.895 nan 8.310 nan 0.000 0.498 267 P HA 0.399 nan 4.420 nan 0.000 0.278 267 P C -0.771 176.087 177.300 -0.737 0.000 1.238 267 P CA -0.168 62.585 63.100 -0.578 0.000 0.794 267 P CB 0.433 31.828 31.700 -0.508 0.000 0.955 268 Y N 1.179 121.143 120.300 -0.560 0.000 2.346 268 Y HA 0.428 4.978 4.550 0.000 0.000 0.332 268 Y C -0.168 175.409 175.900 -0.538 0.000 0.985 268 Y CA -0.498 57.367 58.100 -0.390 0.000 1.112 268 Y CB 1.493 39.781 38.460 -0.288 0.000 1.170 268 Y HN 0.183 nan 8.280 nan 0.000 0.447 269 F N 2.389 122.269 119.950 -0.117 0.000 2.436 269 F HA 0.531 5.058 4.527 0.000 0.000 0.340 269 F C -0.204 175.514 175.800 -0.137 0.000 1.113 269 F CA -0.730 57.094 58.000 -0.293 0.000 1.022 269 F CB 1.480 39.976 39.000 -0.840 0.000 1.128 269 F HN 0.439 nan 8.300 nan 0.000 0.466 270 N N -0.102 118.708 118.700 0.183 0.000 2.262 270 N HA 0.633 5.373 4.740 0.000 0.000 0.295 270 N C -0.401 175.324 175.510 0.358 0.000 1.161 270 N CA -0.530 52.663 53.050 0.238 0.000 0.767 270 N CB 2.093 40.641 38.487 0.102 0.000 1.499 270 N HN 0.869 nan 8.380 nan 0.000 0.476 271 G N 0.739 109.727 108.800 0.314 0.000 2.470 271 G HA2 -0.212 3.748 3.960 0.000 0.000 0.286 271 G HA3 -0.212 3.748 3.960 0.000 0.000 0.286 271 G C -0.592 174.417 174.900 0.183 0.000 1.115 271 G CA -0.413 44.856 45.100 0.282 0.000 1.122 271 G HN 0.460 nan 8.290 nan 0.000 0.522 272 L N 0.842 122.099 121.223 0.056 0.000 2.453 272 L HA 0.790 5.130 4.340 0.000 0.000 0.272 272 L C 0.756 177.544 176.870 -0.136 0.000 1.182 272 L CA 0.506 55.183 54.840 -0.271 0.000 0.858 272 L CB 0.381 42.319 42.059 -0.201 0.000 1.120 272 L HN 0.850 nan 8.230 nan 0.000 0.474 273 R N 2.248 122.646 120.500 -0.168 0.000 2.756 273 R HA 0.466 4.806 4.340 0.000 0.000 0.273 273 R C -1.115 175.140 176.300 -0.075 0.000 1.030 273 R CA -0.893 55.160 56.100 -0.079 0.000 0.887 273 R CB 0.299 30.581 30.300 -0.030 0.000 1.274 273 R HN 0.653 nan 8.270 nan 0.000 0.461 274 N N 0.922 119.594 118.700 -0.046 0.000 2.415 274 N HA 0.008 4.748 4.740 0.000 0.000 0.248 274 N C -0.533 174.970 175.510 -0.013 0.000 1.271 274 N CA -0.575 52.452 53.050 -0.038 0.000 0.913 274 N CB 0.650 39.114 38.487 -0.039 0.000 1.129 274 N HN 0.620 nan 8.380 nan 0.000 0.444 275 R N 0.151 120.646 120.500 -0.009 0.000 2.587 275 R HA -0.162 4.178 4.340 0.000 0.000 0.268 275 R C -0.512 175.810 176.300 0.037 0.000 0.978 275 R CA -0.079 56.034 56.100 0.022 0.000 1.097 275 R CB -0.053 30.236 30.300 -0.018 0.000 0.917 275 R HN 0.628 nan 8.270 nan 0.000 0.414 276 Y N 3.842 124.129 120.300 -0.020 0.000 2.620 276 Y HA 0.061 4.611 4.550 0.000 0.000 0.330 276 Y C -0.434 175.429 175.900 -0.062 0.000 1.186 276 Y CA 0.835 58.930 58.100 -0.008 0.000 1.467 276 Y CB 0.650 39.153 38.460 0.070 0.000 1.262 276 Y HN 0.677 nan 8.280 nan 0.000 0.550 277 T N 4.075 118.151 114.554 -0.797 0.000 2.881 277 T HA 0.756 5.106 4.350 0.000 0.000 0.291 277 T C -0.397 173.797 174.700 -0.844 0.000 0.990 277 T CA -0.617 61.106 62.100 -0.627 0.000 0.976 277 T CB 0.875 69.557 68.868 -0.311 0.000 0.970 277 T HN 0.977 nan 8.240 nan 0.000 0.438 278 A N 2.851 125.293 122.820 -0.631 0.000 2.540 278 A HA 0.602 4.922 4.320 0.000 0.000 0.239 278 A C 1.013 178.475 177.584 -0.202 0.000 1.061 278 A CA 0.153 51.988 52.037 -0.337 0.000 0.758 278 A CB -0.412 18.541 19.000 -0.078 0.000 0.991 278 A HN 1.291 nan 8.150 nan 0.000 0.502 279 G N 0.000 108.733 108.800 -0.111 0.000 5.446 279 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 279 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 279 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 279 G HN 0.000 nan 8.290 nan 0.000 0.925