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 1lr4_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLCGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAENS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.734 174.600 0.224 0.000 1.055 7 S CA 0.000 58.363 58.200 0.272 0.000 1.107 7 S CB 0.000 63.421 63.200 0.368 0.000 0.593 8 K N 1.853 122.382 120.400 0.216 0.000 2.350 8 K HA 0.761 5.114 4.320 0.055 0.000 0.241 8 K C -0.084 176.626 176.600 0.184 0.000 0.994 8 K CA -0.873 55.552 56.287 0.230 0.000 0.839 8 K CB 1.625 34.245 32.500 0.201 0.000 1.244 8 K HN 0.770 nan 8.250 nan 0.000 0.443 9 A N 1.243 124.141 122.820 0.130 0.000 2.462 9 A HA 0.104 4.458 4.320 0.055 0.000 0.243 9 A C 0.919 178.548 177.584 0.075 0.000 1.076 9 A CA 0.073 52.111 52.037 0.002 0.000 0.773 9 A CB 0.103 18.958 19.000 -0.242 0.000 1.010 9 A HN 0.727 nan 8.150 nan 0.000 0.493 10 R N 0.365 120.897 120.500 0.054 0.000 2.193 10 R HA 0.085 4.458 4.340 0.055 0.000 0.213 10 R C 0.299 176.588 176.300 -0.020 0.000 1.055 10 R CA 1.202 57.320 56.100 0.030 0.000 0.995 10 R CB -0.168 30.145 30.300 0.022 0.000 0.893 10 R HN 0.734 nan 8.270 nan 0.000 0.459 11 V N -4.860 115.023 119.914 -0.053 0.000 3.040 11 V HA 0.316 4.469 4.120 0.055 0.000 0.312 11 V C -0.599 175.445 176.094 -0.082 0.000 1.115 11 V CA -1.314 60.849 62.300 -0.228 0.000 0.998 11 V CB 1.437 32.930 31.823 -0.550 0.000 1.042 11 V HN 0.352 nan 8.190 nan 0.000 0.433 12 Y N 0.237 120.561 120.300 0.039 0.000 4.236 12 Y HA -0.296 4.287 4.550 0.056 0.000 0.220 12 Y C 1.769 177.821 175.900 0.254 0.000 1.115 12 Y CA 0.783 58.917 58.100 0.057 0.000 1.811 12 Y CB -2.158 36.191 38.460 -0.184 0.000 1.581 12 Y HN 1.057 nan 8.280 nan 0.000 0.643 13 A N 0.290 123.322 122.820 0.355 0.000 2.019 13 A HA -0.176 4.177 4.320 0.055 0.000 0.219 13 A C 1.882 179.672 177.584 0.344 0.000 1.164 13 A CA 1.890 54.187 52.037 0.434 0.000 0.644 13 A CB -0.329 18.852 19.000 0.302 0.000 0.805 13 A HN 0.535 nan 8.150 nan 0.000 0.449 14 D N -1.221 119.321 120.400 0.236 0.000 2.368 14 D HA 0.138 4.811 4.640 0.055 0.000 0.218 14 D C 1.172 177.553 176.300 0.135 0.000 1.112 14 D CA 0.283 54.375 54.000 0.153 0.000 0.834 14 D CB -0.605 40.262 40.800 0.112 0.000 0.953 14 D HN 0.118 nan 8.370 nan 0.000 0.505 15 V N 1.168 121.188 119.914 0.176 0.000 2.252 15 V HA -0.276 3.877 4.120 0.055 0.000 0.249 15 V C 1.895 178.036 176.094 0.079 0.000 1.056 15 V CA 1.912 64.277 62.300 0.108 0.000 1.022 15 V CB -0.493 31.396 31.823 0.111 0.000 0.641 15 V HN 0.329 nan 8.190 nan 0.000 0.445 16 N N -0.587 118.167 118.700 0.090 0.000 2.463 16 N HA -0.011 4.762 4.740 0.055 0.000 0.181 16 N C 1.504 177.052 175.510 0.064 0.000 1.078 16 N CA 0.649 53.734 53.050 0.058 0.000 0.902 16 N CB 0.429 38.781 38.487 -0.226 0.000 0.970 16 N HN 0.360 nan 8.380 nan 0.000 0.451 17 V N 0.971 120.922 119.914 0.063 0.000 2.535 17 V HA -0.010 4.143 4.120 0.055 0.000 0.246 17 V C 2.193 178.361 176.094 0.122 0.000 1.045 17 V CA 0.886 63.233 62.300 0.079 0.000 1.058 17 V CB -0.118 31.735 31.823 0.050 0.000 0.689 17 V HN 0.192 nan 8.190 nan 0.000 0.461 18 L N -0.888 120.396 121.223 0.103 0.000 2.179 18 L HA 0.040 4.414 4.340 0.055 0.000 0.208 18 L C 1.432 178.359 176.870 0.095 0.000 1.096 18 L CA 0.751 55.641 54.840 0.083 0.000 0.779 18 L CB -0.246 41.843 42.059 0.051 0.000 0.922 18 L HN 0.206 nan 8.230 nan 0.000 0.443 19 R N 0.352 120.923 120.500 0.118 0.000 2.615 19 R HA 0.232 4.605 4.340 0.055 0.000 0.270 19 R C -2.181 174.237 176.300 0.196 0.000 1.081 19 R CA -1.817 54.341 56.100 0.096 0.000 1.154 19 R CB -0.113 30.159 30.300 -0.047 0.000 1.063 19 R HN -0.119 nan 8.270 nan 0.000 0.519 20 P HA -0.006 nan 4.420 nan 0.000 0.271 20 P C -0.180 177.028 177.300 -0.153 0.000 1.218 20 P CA -0.057 63.052 63.100 0.015 0.000 0.780 20 P CB 0.644 32.335 31.700 -0.015 0.000 0.901 21 K N 2.642 122.842 120.400 -0.334 0.000 2.218 21 K HA -0.227 4.126 4.320 0.055 0.000 0.205 21 K C 1.565 177.588 176.600 -0.962 0.000 1.046 21 K CA 1.836 57.530 56.287 -0.988 0.000 0.933 21 K CB -0.022 32.078 32.500 -0.666 0.000 0.728 21 K HN 0.562 nan 8.250 nan 0.000 0.454 22 E N -0.870 119.055 120.200 -0.458 0.000 2.204 22 E HA -0.257 4.126 4.350 0.055 0.000 0.194 22 E C 1.829 178.280 176.600 -0.249 0.000 0.989 22 E CA 0.923 57.136 56.400 -0.312 0.000 0.824 22 E CB -0.571 29.034 29.700 -0.159 0.000 0.756 22 E HN 0.458 nan 8.360 nan 0.000 0.477 23 Y N 1.885 122.001 120.300 -0.306 0.000 2.145 23 Y HA -0.217 4.366 4.550 0.055 0.000 0.286 23 Y C 1.773 177.597 175.900 -0.127 0.000 1.145 23 Y CA 2.174 60.212 58.100 -0.102 0.000 1.148 23 Y CB -0.138 38.366 38.460 0.073 0.000 0.981 23 Y HN 0.335 nan 8.280 nan 0.000 0.507 24 W N -1.403 119.758 121.300 -0.231 0.000 2.998 24 W HA 0.261 4.954 4.660 0.056 0.000 0.336 24 W C -0.060 176.079 176.519 -0.634 0.000 1.112 24 W CA 0.142 56.980 57.345 -0.845 0.000 1.682 24 W CB -0.483 28.644 29.460 -0.555 0.000 1.065 24 W HN 0.007 nan 8.180 nan 0.000 0.570 25 D N 2.633 122.686 120.400 -0.578 0.000 2.545 25 D HA -0.040 4.633 4.640 0.055 0.000 0.227 25 D C 1.143 177.271 176.300 -0.287 0.000 1.150 25 D CA -0.357 53.379 54.000 -0.441 0.000 1.046 25 D CB -0.477 39.972 40.800 -0.586 0.000 1.098 25 D HN 0.292 nan 8.370 nan 0.000 0.502 26 Y N 0.534 120.763 120.300 -0.120 0.000 2.421 26 Y HA 0.037 4.620 4.550 0.055 0.000 0.292 26 Y C 1.657 177.543 175.900 -0.022 0.000 1.136 26 Y CA 0.501 58.578 58.100 -0.038 0.000 1.255 26 Y CB -0.469 38.052 38.460 0.101 0.000 0.991 26 Y HN 0.180 nan 8.280 nan 0.000 0.552 27 E N 0.829 120.896 120.200 -0.221 0.000 2.265 27 E HA -0.066 4.317 4.350 0.055 0.000 0.196 27 E C 1.841 178.406 176.600 -0.057 0.000 0.996 27 E CA 0.760 57.103 56.400 -0.096 0.000 0.832 27 E CB -0.106 29.484 29.700 -0.182 0.000 0.756 27 E HN 0.634 nan 8.360 nan 0.000 0.491 28 A N 0.549 123.312 122.820 -0.095 0.000 2.345 28 A HA 0.129 4.482 4.320 0.055 0.000 0.225 28 A C 0.572 178.116 177.584 -0.067 0.000 1.243 28 A CA -0.344 51.641 52.037 -0.086 0.000 0.875 28 A CB -0.011 18.911 19.000 -0.130 0.000 0.929 28 A HN 0.146 nan 8.150 nan 0.000 0.502 29 L N -0.031 121.168 121.223 -0.040 0.000 2.467 29 L HA 0.360 4.733 4.340 0.055 0.000 0.270 29 L C -0.145 176.690 176.870 -0.058 0.000 1.205 29 L CA 1.193 56.005 54.840 -0.047 0.000 0.828 29 L CB 0.792 42.838 42.059 -0.022 0.000 1.101 29 L HN 0.047 nan 8.230 nan 0.000 0.479 30 T N 4.052 118.556 114.554 -0.084 0.000 2.892 30 T HA 0.388 4.771 4.350 0.055 0.000 0.311 30 T C -0.780 173.813 174.700 -0.178 0.000 1.033 30 T CA -0.397 61.644 62.100 -0.098 0.000 0.991 30 T CB 0.796 69.624 68.868 -0.067 0.000 0.981 30 T HN 0.396 nan 8.240 nan 0.000 0.457 31 V N 5.836 125.572 119.914 -0.297 0.000 2.470 31 V HA 0.149 4.302 4.120 0.055 0.000 0.276 31 V C 0.920 176.654 176.094 -0.601 0.000 1.040 31 V CA -0.435 61.527 62.300 -0.563 0.000 1.008 31 V CB 0.425 31.610 31.823 -1.063 0.000 0.990 31 V HN 0.856 nan 8.190 nan 0.000 0.477 32 Q N 4.906 124.470 119.800 -0.393 0.000 2.472 32 Q HA 0.173 4.546 4.340 0.055 0.000 0.227 32 Q C -1.036 174.852 176.000 -0.187 0.000 1.156 32 Q CA -0.494 55.178 55.803 -0.220 0.000 0.924 32 Q CB 0.090 28.765 28.738 -0.104 0.000 1.354 32 Q HN 0.708 nan 8.270 nan 0.000 0.525 33 W N 2.489 123.793 121.300 0.007 0.000 2.251 33 W HA 0.342 5.035 4.660 0.056 0.000 0.327 33 W C 1.078 177.612 176.519 0.024 0.000 1.361 33 W CA -0.085 57.268 57.345 0.014 0.000 1.234 33 W CB 0.634 30.103 29.460 0.014 0.000 1.212 33 W HN 0.774 nan 8.180 nan 0.000 0.557 34 G N 1.467 110.443 108.800 0.294 0.000 2.509 34 G HA2 0.278 4.272 3.960 0.055 0.000 0.269 34 G HA3 0.278 4.272 3.960 0.055 0.000 0.269 34 G C -0.680 174.336 174.900 0.193 0.000 1.416 34 G CA -0.736 44.490 45.100 0.210 0.000 1.052 34 G HN 0.352 nan 8.290 nan 0.000 0.542 35 E N 0.190 120.477 120.200 0.146 0.000 2.115 35 E HA 0.104 4.487 4.350 0.055 0.000 0.282 35 E C 0.890 177.550 176.600 0.101 0.000 0.987 35 E CA -0.300 56.149 56.400 0.080 0.000 0.797 35 E CB 1.833 31.537 29.700 0.007 0.000 1.086 35 E HN 0.657 nan 8.360 nan 0.000 0.397 36 Q N 2.365 122.224 119.800 0.099 0.000 2.234 36 Q HA -0.202 4.171 4.340 0.055 0.000 0.206 36 Q C 0.266 176.308 176.000 0.070 0.000 0.980 36 Q CA 1.401 57.275 55.803 0.119 0.000 0.869 36 Q CB 0.335 29.108 28.738 0.059 0.000 0.912 36 Q HN 0.356 nan 8.270 nan 0.000 0.436 37 D N 0.288 120.684 120.400 -0.008 0.000 2.347 37 D HA -0.085 4.588 4.640 0.055 0.000 0.215 37 D C 0.811 177.027 176.300 -0.140 0.000 0.976 37 D CA 0.524 54.494 54.000 -0.049 0.000 0.884 37 D CB -0.023 40.750 40.800 -0.045 0.000 0.915 37 D HN 0.289 nan 8.370 nan 0.000 0.526 38 D N -0.524 119.695 120.400 -0.302 0.000 2.310 38 D HA -0.112 4.561 4.640 0.055 0.000 0.212 38 D C -0.106 175.776 176.300 -0.698 0.000 0.965 38 D CA 0.768 54.408 54.000 -0.600 0.000 0.879 38 D CB 0.062 40.289 40.800 -0.955 0.000 0.921 38 D HN 0.311 nan 8.370 nan 0.000 0.510 39 Y N 0.561 120.868 120.300 0.012 0.000 2.331 39 Y HA 0.414 4.998 4.550 0.056 0.000 0.334 39 Y C 0.137 176.036 175.900 -0.001 0.000 0.960 39 Y CA -0.937 57.171 58.100 0.014 0.000 1.130 39 Y CB 1.322 39.798 38.460 0.026 0.000 1.164 39 Y HN -0.308 nan 8.280 nan 0.000 0.458 40 E N 2.188 122.463 120.200 0.124 0.000 2.187 40 E HA 0.505 4.888 4.350 0.055 0.000 0.268 40 E C -1.115 175.511 176.600 0.043 0.000 0.896 40 E CA -1.076 55.355 56.400 0.052 0.000 0.766 40 E CB 2.792 32.504 29.700 0.019 0.000 1.142 40 E HN 0.298 nan 8.360 nan 0.000 0.408 41 V N 3.648 123.551 119.914 -0.018 0.000 2.555 41 V HA -0.016 4.137 4.120 0.055 0.000 0.286 41 V C 0.842 176.939 176.094 0.005 0.000 1.044 41 V CA 0.258 62.529 62.300 -0.047 0.000 1.026 41 V CB 1.245 32.907 31.823 -0.269 0.000 0.981 41 V HN 0.636 nan 8.190 nan 0.000 0.480 42 V N 5.207 125.161 119.914 0.066 0.000 2.690 42 V HA 0.248 4.402 4.120 0.055 0.000 0.240 42 V C 0.555 176.713 176.094 0.108 0.000 1.078 42 V CA 0.827 63.167 62.300 0.067 0.000 1.102 42 V CB 0.012 31.867 31.823 0.052 0.000 0.800 42 V HN 1.013 nan 8.190 nan 0.000 0.479 43 R N -0.134 120.476 120.500 0.184 0.000 2.664 43 R HA 0.472 4.846 4.340 0.055 0.000 0.266 43 R C -0.992 175.499 176.300 0.319 0.000 1.046 43 R CA -0.837 55.395 56.100 0.220 0.000 0.885 43 R CB 1.622 32.000 30.300 0.131 0.000 1.254 43 R HN -0.018 nan 8.270 nan 0.000 0.465 44 K N 1.124 121.683 120.400 0.265 0.000 2.298 44 K HA 0.190 4.544 4.320 0.055 0.000 0.280 44 K C 0.462 177.032 176.600 -0.050 0.000 1.032 44 K CA -0.148 56.130 56.287 -0.016 0.000 0.958 44 K CB 1.148 33.600 32.500 -0.080 0.000 0.978 44 K HN 0.580 nan 8.250 nan 0.000 0.472 45 V N 0.167 120.007 119.914 -0.123 0.000 3.432 45 V HA 0.496 4.649 4.120 0.055 0.000 0.298 45 V C 0.366 176.409 176.094 -0.085 0.000 1.464 45 V CA 0.237 62.507 62.300 -0.051 0.000 1.046 45 V CB 0.190 32.027 31.823 0.024 0.000 0.887 45 V HN 0.800 nan 8.190 nan 0.000 0.441 46 G N 0.632 109.336 108.800 -0.159 0.000 2.356 46 G HA2 0.653 4.646 3.960 0.055 0.000 0.294 46 G HA3 0.653 4.646 3.960 0.055 0.000 0.294 46 G C -1.770 173.042 174.900 -0.147 0.000 1.423 46 G CA -0.303 44.728 45.100 -0.114 0.000 0.806 46 G HN 0.730 nan 8.290 nan 0.000 0.527 47 R N -0.452 120.003 120.500 -0.075 0.000 2.728 47 R HA 0.791 5.164 4.340 0.055 0.000 0.259 47 R C -0.584 175.709 176.300 -0.012 0.000 1.057 47 R CA -0.067 55.999 56.100 -0.057 0.000 0.908 47 R CB 0.878 31.140 30.300 -0.064 0.000 1.259 47 R HN 2.130 nan 8.270 nan 0.000 0.472 48 G N 1.019 109.818 108.800 -0.000 0.000 2.749 48 G HA2 0.331 4.324 3.960 0.055 0.000 0.300 48 G HA3 0.331 4.324 3.960 0.055 0.000 0.300 48 G C -0.418 174.456 174.900 -0.044 0.000 1.352 48 G CA -0.741 44.362 45.100 0.004 0.000 0.789 48 G HN 0.404 nan 8.290 nan 0.000 0.509 49 K N -1.167 119.158 120.400 -0.125 0.000 2.147 49 K HA -0.046 4.307 4.320 0.055 0.000 0.205 49 K C 1.256 177.603 176.600 -0.423 0.000 1.049 49 K CA 1.633 57.719 56.287 -0.336 0.000 0.936 49 K CB -0.119 32.044 32.500 -0.563 0.000 0.722 49 K HN 0.512 nan 8.250 nan 0.000 0.446 50 Y N -0.541 119.772 120.300 0.021 0.000 2.481 50 Y HA 0.122 4.705 4.550 0.056 0.000 0.247 50 Y C 0.469 176.399 175.900 0.049 0.000 1.151 50 Y CA -0.539 57.581 58.100 0.034 0.000 1.238 50 Y CB 0.918 39.396 38.460 0.030 0.000 1.179 50 Y HN -0.069 nan 8.280 nan 0.000 0.524 51 S N -1.198 114.595 115.700 0.155 0.000 2.595 51 S HA 0.495 4.998 4.470 0.055 0.000 0.270 51 S C -1.354 173.292 174.600 0.076 0.000 1.145 51 S CA -1.160 57.122 58.200 0.137 0.000 0.825 51 S CB 2.353 65.649 63.200 0.160 0.000 1.107 51 S HN 0.115 nan 8.310 nan 0.000 0.461 52 E N 0.212 120.461 120.200 0.081 0.000 2.227 52 E HA 0.697 5.080 4.350 0.055 0.000 0.268 52 E C -1.427 175.118 176.600 -0.091 0.000 0.907 52 E CA -1.065 55.305 56.400 -0.051 0.000 0.786 52 E CB 2.290 31.982 29.700 -0.015 0.000 1.191 52 E HN 0.485 nan 8.360 nan 0.000 0.411 53 V N 3.424 123.141 119.914 -0.329 0.000 2.540 53 V HA 0.499 4.653 4.120 0.055 0.000 0.302 53 V C -1.045 174.783 176.094 -0.444 0.000 1.035 53 V CA -0.689 61.501 62.300 -0.183 0.000 0.873 53 V CB 0.832 32.617 31.823 -0.065 0.000 0.992 53 V HN 0.526 nan 8.190 nan 0.000 0.428 54 F N 1.059 121.072 119.950 0.104 0.000 2.588 54 F HA 0.528 5.088 4.527 0.056 0.000 0.314 54 F C 0.456 176.333 175.800 0.129 0.000 1.069 54 F CA -0.861 57.200 58.000 0.102 0.000 0.931 54 F CB 1.735 40.789 39.000 0.091 0.000 1.260 54 F HN 0.396 nan 8.300 nan 0.000 0.465 55 E N 0.813 121.204 120.200 0.319 0.000 2.313 55 E HA 0.535 4.919 4.350 0.055 0.000 0.276 55 E C 0.012 176.736 176.600 0.207 0.000 1.031 55 E CA -0.344 56.211 56.400 0.259 0.000 0.857 55 E CB 1.346 31.167 29.700 0.201 0.000 1.040 55 E HN 0.802 nan 8.360 nan 0.000 0.408 56 G N 1.981 110.878 108.800 0.162 0.000 2.949 56 G HA2 0.667 4.660 3.960 0.055 0.000 0.285 56 G HA3 0.667 4.660 3.960 0.055 0.000 0.285 56 G C -1.421 173.530 174.900 0.085 0.000 1.395 56 G CA -0.635 44.540 45.100 0.125 0.000 0.901 56 G HN 0.490 nan 8.290 nan 0.000 0.519 57 I N -0.223 120.406 120.570 0.098 0.000 2.582 57 I HA 0.397 4.600 4.170 0.055 0.000 0.292 57 I C -0.783 175.409 176.117 0.126 0.000 1.066 57 I CA -0.960 60.386 61.300 0.076 0.000 1.053 57 I CB 2.122 40.139 38.000 0.029 0.000 1.241 57 I HN 0.548 nan 8.210 nan 0.000 0.421 58 N N 5.551 124.327 118.700 0.127 0.000 2.415 58 N HA 0.124 4.897 4.740 0.055 0.000 0.250 58 N C 1.384 176.892 175.510 -0.004 0.000 1.127 58 N CA -0.306 52.802 53.050 0.096 0.000 0.945 58 N CB 0.955 39.523 38.487 0.134 0.000 1.196 58 N HN 0.574 nan 8.380 nan 0.000 0.499 59 V N 1.639 121.519 119.914 -0.056 0.000 2.428 59 V HA -0.329 3.824 4.120 0.055 0.000 0.255 59 V C 1.426 177.492 176.094 -0.046 0.000 1.080 59 V CA 1.681 63.949 62.300 -0.054 0.000 1.083 59 V CB -0.588 31.189 31.823 -0.077 0.000 0.665 59 V HN 0.721 nan 8.190 nan 0.000 0.461 60 N N 2.537 121.203 118.700 -0.056 0.000 2.220 60 N HA -0.083 4.690 4.740 0.055 0.000 0.182 60 N C 1.493 176.995 175.510 -0.014 0.000 1.023 60 N CA 1.801 54.829 53.050 -0.037 0.000 0.856 60 N CB -0.574 37.886 38.487 -0.045 0.000 0.997 60 N HN 0.832 nan 8.380 nan 0.000 0.429 61 N N 0.481 119.181 118.700 -0.001 0.000 2.280 61 N HA 0.066 4.840 4.740 0.055 0.000 0.192 61 N C -0.190 175.327 175.510 0.012 0.000 1.109 61 N CA -0.080 52.977 53.050 0.011 0.000 0.855 61 N CB -0.256 38.245 38.487 0.025 0.000 0.974 61 N HN 0.049 nan 8.380 nan 0.000 0.482 62 N N -0.026 118.679 118.700 0.007 0.000 2.708 62 N HA -0.193 4.580 4.740 0.055 0.000 0.251 62 N C -1.161 174.355 175.510 0.009 0.000 1.123 62 N CA 0.879 53.932 53.050 0.005 0.000 0.739 62 N CB -0.990 37.497 38.487 -0.001 0.000 1.113 62 N HN 0.650 nan 8.380 nan 0.000 0.561 63 E N 0.993 121.209 120.200 0.026 0.000 2.331 63 E HA 0.219 4.602 4.350 0.055 0.000 0.272 63 E C 0.172 176.789 176.600 0.027 0.000 1.036 63 E CA -0.291 56.127 56.400 0.030 0.000 0.864 63 E CB 1.110 30.844 29.700 0.057 0.000 1.035 63 E HN 0.075 nan 8.360 nan 0.000 0.408 64 K N 1.291 121.673 120.400 -0.029 0.000 2.319 64 K HA 0.198 4.551 4.320 0.055 0.000 0.265 64 K C -0.068 176.570 176.600 0.063 0.000 1.000 64 K CA -0.233 55.990 56.287 -0.108 0.000 0.943 64 K CB 0.323 32.529 32.500 -0.490 0.000 0.950 64 K HN 0.637 nan 8.250 nan 0.000 0.485 65 C N -0.283 119.090 119.300 0.121 0.000 3.336 65 C HA 0.641 5.134 4.460 0.055 0.000 0.339 65 C C -1.231 173.942 174.990 0.305 0.000 1.468 65 C CA -1.192 57.970 59.018 0.241 0.000 1.287 65 C CB 0.606 28.451 27.740 0.176 0.000 1.682 65 C HN 0.562 nan 8.230 nan 0.000 0.451 66 I N 1.759 122.509 120.570 0.300 0.000 2.433 66 I HA 0.526 4.729 4.170 0.055 0.000 0.292 66 I C -0.471 175.824 176.117 0.297 0.000 1.001 66 I CA -0.819 60.669 61.300 0.313 0.000 1.119 66 I CB 1.514 39.683 38.000 0.281 0.000 1.289 66 I HN 0.658 nan 8.210 nan 0.000 0.438 67 I N 5.901 126.648 120.570 0.294 0.000 2.389 67 I HA 0.334 4.537 4.170 0.055 0.000 0.288 67 I C 0.079 176.411 176.117 0.360 0.000 0.999 67 I CA -0.692 60.770 61.300 0.270 0.000 1.129 67 I CB 1.711 39.843 38.000 0.219 0.000 1.288 67 I HN 0.405 nan 8.210 nan 0.000 0.444 68 K N 8.048 128.650 120.400 0.337 0.000 2.389 68 K HA 0.548 4.901 4.320 0.055 0.000 0.261 68 K C -1.011 175.753 176.600 0.273 0.000 1.014 68 K CA -0.492 55.990 56.287 0.325 0.000 0.920 68 K CB 0.900 33.650 32.500 0.416 0.000 1.149 68 K HN 0.584 nan 8.250 nan 0.000 0.444 69 I N 5.593 126.341 120.570 0.296 0.000 2.325 69 I HA 0.134 4.337 4.170 0.055 0.000 0.291 69 I C -0.446 175.791 176.117 0.201 0.000 1.019 69 I CA -1.045 60.398 61.300 0.239 0.000 1.302 69 I CB 0.867 39.030 38.000 0.271 0.000 1.401 69 I HN 0.374 nan 8.210 nan 0.000 0.485 70 L N 7.531 128.857 121.223 0.172 0.000 2.331 70 L HA 0.272 4.646 4.340 0.055 0.000 0.278 70 L C 0.461 177.418 176.870 0.146 0.000 1.106 70 L CA 0.027 54.965 54.840 0.164 0.000 0.824 70 L CB 0.120 42.273 42.059 0.157 0.000 1.142 70 L HN 0.447 nan 8.230 nan 0.000 0.443 71 K N 3.591 124.081 120.400 0.149 0.000 2.258 71 K HA 0.243 4.596 4.320 0.055 0.000 0.264 71 K C -2.152 174.524 176.600 0.127 0.000 1.007 71 K CA -1.505 54.856 56.287 0.124 0.000 0.941 71 K CB 0.031 32.595 32.500 0.108 0.000 0.966 71 K HN 0.344 nan 8.250 nan 0.000 0.480 72 P HA -0.060 nan 4.420 nan 0.000 0.263 72 P C -1.078 176.290 177.300 0.113 0.000 1.195 72 P CA 0.032 63.190 63.100 0.096 0.000 0.762 72 P CB 0.465 32.209 31.700 0.073 0.000 0.799 73 V N 0.244 120.226 119.914 0.114 0.000 3.206 73 V HA 0.525 4.679 4.120 0.055 0.000 0.305 73 V C -0.266 175.887 176.094 0.098 0.000 1.257 73 V CA -1.408 60.962 62.300 0.117 0.000 1.057 73 V CB 1.834 33.733 31.823 0.127 0.000 1.075 73 V HN 0.211 nan 8.190 nan 0.000 0.443 74 K N 1.603 122.059 120.400 0.092 0.000 2.469 74 K HA 0.070 4.423 4.320 0.055 0.000 0.274 74 K C 1.325 177.982 176.600 0.095 0.000 0.983 74 K CA 0.814 57.153 56.287 0.087 0.000 0.974 74 K CB 1.154 33.705 32.500 0.085 0.000 0.913 74 K HN 1.005 nan 8.250 nan 0.000 0.493 75 K N 4.321 124.780 120.400 0.098 0.000 2.103 75 K HA -0.249 4.104 4.320 0.055 0.000 0.207 75 K C 1.650 178.322 176.600 0.120 0.000 1.048 75 K CA 2.153 58.507 56.287 0.111 0.000 0.930 75 K CB -0.167 32.397 32.500 0.108 0.000 0.716 75 K HN 0.650 nan 8.250 nan 0.000 0.444 76 K N 0.916 121.394 120.400 0.130 0.000 2.009 76 K HA -0.179 4.174 4.320 0.055 0.000 0.210 76 K C 1.771 178.471 176.600 0.167 0.000 1.049 76 K CA 1.453 57.854 56.287 0.191 0.000 0.929 76 K CB -0.127 32.499 32.500 0.211 0.000 0.714 76 K HN -0.003 nan 8.250 nan 0.000 0.440 77 K N 0.893 121.353 120.400 0.100 0.000 2.152 77 K HA -0.088 4.265 4.320 0.055 0.000 0.206 77 K C 2.217 178.819 176.600 0.003 0.000 1.048 77 K CA 1.458 57.757 56.287 0.020 0.000 0.933 77 K CB -0.356 32.145 32.500 0.002 0.000 0.721 77 K HN 0.396 nan 8.250 nan 0.000 0.447 78 I N 0.908 121.510 120.570 0.053 0.000 2.202 78 I HA -0.249 3.954 4.170 0.055 0.000 0.242 78 I C 2.304 178.443 176.117 0.038 0.000 1.091 78 I CA 1.215 62.550 61.300 0.059 0.000 1.368 78 I CB -0.235 37.830 38.000 0.108 0.000 1.058 78 I HN 0.097 nan 8.210 nan 0.000 0.410 79 K N 0.448 120.889 120.400 0.069 0.000 2.103 79 K HA -0.198 4.155 4.320 0.055 0.000 0.207 79 K C 2.309 178.934 176.600 0.041 0.000 1.048 79 K CA 1.253 57.587 56.287 0.079 0.000 0.930 79 K CB -0.153 32.449 32.500 0.169 0.000 0.716 79 K HN 0.175 nan 8.250 nan 0.000 0.444 80 R N 1.155 121.597 120.500 -0.097 0.000 2.070 80 R HA -0.192 4.181 4.340 0.055 0.000 0.233 80 R C 2.229 178.411 176.300 -0.197 0.000 1.137 80 R CA 1.898 57.726 56.100 -0.454 0.000 0.945 80 R CB -0.070 29.758 30.300 -0.786 0.000 0.845 80 R HN 0.231 nan 8.270 nan 0.000 0.430 81 E N 0.226 120.361 120.200 -0.109 0.000 2.085 81 E HA -0.209 4.174 4.350 0.055 0.000 0.194 81 E C 1.956 178.548 176.600 -0.014 0.000 0.994 81 E CA 1.509 57.891 56.400 -0.030 0.000 0.801 81 E CB -0.078 29.636 29.700 0.022 0.000 0.743 81 E HN 0.394 nan 8.360 nan 0.000 0.453 82 I N 0.541 121.095 120.570 -0.027 0.000 2.202 82 I HA -0.241 3.962 4.170 0.055 0.000 0.242 82 I C 2.573 178.657 176.117 -0.055 0.000 1.091 82 I CA 1.136 62.405 61.300 -0.051 0.000 1.368 82 I CB -0.191 37.759 38.000 -0.084 0.000 1.058 82 I HN 0.035 nan 8.210 nan 0.000 0.410 83 K N 1.499 121.887 120.400 -0.020 0.000 2.057 83 K HA -0.118 4.235 4.320 0.055 0.000 0.207 83 K C 1.871 178.462 176.600 -0.014 0.000 1.049 83 K CA 1.585 57.881 56.287 0.014 0.000 0.931 83 K CB -0.303 32.278 32.500 0.135 0.000 0.714 83 K HN 0.237 nan 8.250 nan 0.000 0.440 84 I N 0.215 120.750 120.570 -0.057 0.000 2.202 84 I HA -0.275 3.929 4.170 0.055 0.000 0.242 84 I C 2.011 177.979 176.117 -0.249 0.000 1.091 84 I CA 1.043 62.224 61.300 -0.199 0.000 1.368 84 I CB -0.192 37.655 38.000 -0.254 0.000 1.058 84 I HN 0.115 nan 8.210 nan 0.000 0.410 85 L N -0.012 121.091 121.223 -0.199 0.000 2.042 85 L HA -0.277 4.096 4.340 0.055 0.000 0.210 85 L C 2.641 179.421 176.870 -0.151 0.000 1.076 85 L CA 1.569 56.280 54.840 -0.214 0.000 0.749 85 L CB -0.599 41.418 42.059 -0.070 0.000 0.893 85 L HN 0.310 nan 8.230 nan 0.000 0.432 86 Q N -0.470 119.267 119.800 -0.106 0.000 2.079 86 Q HA -0.177 4.196 4.340 0.055 0.000 0.200 86 Q C 2.055 178.026 176.000 -0.048 0.000 0.974 86 Q CA 1.420 57.179 55.803 -0.073 0.000 0.840 86 Q CB -0.141 28.558 28.738 -0.065 0.000 0.898 86 Q HN 0.479 nan 8.270 nan 0.000 0.430 87 N N 0.578 119.241 118.700 -0.061 0.000 2.149 87 N HA -0.123 4.651 4.740 0.055 0.000 0.188 87 N C 1.515 177.049 175.510 0.039 0.000 1.019 87 N CA 1.095 54.145 53.050 0.000 0.000 0.857 87 N CB -0.072 38.354 38.487 -0.102 0.000 0.997 87 N HN 0.242 nan 8.380 nan 0.000 0.426 88 L N -0.395 120.787 121.223 -0.068 0.000 2.567 88 L HA 0.178 4.552 4.340 0.055 0.000 0.225 88 L C 0.616 177.477 176.870 -0.014 0.000 1.119 88 L CA -0.415 54.414 54.840 -0.018 0.000 0.871 88 L CB 0.015 41.900 42.059 -0.290 0.000 1.036 88 L HN 0.053 nan 8.230 nan 0.000 0.459 89 C N 1.762 121.034 119.300 -0.047 0.000 2.523 89 C HA 0.268 4.761 4.460 0.055 0.000 0.406 89 C C 1.815 176.782 174.990 -0.039 0.000 1.449 89 C CA 1.135 60.124 59.018 -0.047 0.000 1.588 89 C CB -1.005 26.715 27.740 -0.034 0.000 2.514 89 C HN 0.885 nan 8.230 nan 0.000 0.606 90 G N 4.195 112.948 108.800 -0.077 0.000 2.213 90 G HA2 -0.103 3.891 3.960 0.055 0.000 0.236 90 G HA3 -0.103 3.891 3.960 0.055 0.000 0.236 90 G C 0.496 175.248 174.900 -0.247 0.000 0.991 90 G CA 0.210 45.244 45.100 -0.110 0.000 0.629 90 G HN 1.409 nan 8.290 nan 0.000 0.517 91 G N 1.107 109.666 108.800 -0.402 0.000 2.594 91 G HA2 0.524 4.517 3.960 0.055 0.000 0.243 91 G HA3 0.524 4.517 3.960 0.055 0.000 0.243 91 G C -1.564 173.034 174.900 -0.503 0.000 1.229 91 G CA -0.127 44.415 45.100 -0.930 0.000 0.843 91 G HN 0.313 nan 8.290 nan 0.000 0.578 92 P HA 0.051 nan 4.420 nan 0.000 0.267 92 P C -0.239 176.975 177.300 -0.145 0.000 1.209 92 P CA -0.121 62.836 63.100 -0.238 0.000 0.763 92 P CB 0.610 32.185 31.700 -0.209 0.000 0.816 93 N N 0.424 119.073 118.700 -0.085 0.000 2.708 93 N HA -0.136 4.637 4.740 0.055 0.000 0.251 93 N C -0.142 175.379 175.510 0.019 0.000 1.123 93 N CA 0.971 54.002 53.050 -0.031 0.000 0.739 93 N CB -1.359 37.103 38.487 -0.041 0.000 1.113 93 N HN 0.486 nan 8.380 nan 0.000 0.561 94 I N 0.641 121.215 120.570 0.006 0.000 2.331 94 I HA 0.211 4.414 4.170 0.055 0.000 0.292 94 I C 1.282 177.432 176.117 0.055 0.000 0.998 94 I CA -0.719 60.623 61.300 0.070 0.000 1.267 94 I CB 1.347 39.314 38.000 -0.054 0.000 1.386 94 I HN -0.191 nan 8.210 nan 0.000 0.476 95 V N 7.373 127.368 119.914 0.135 0.000 2.814 95 V HA -0.076 4.077 4.120 0.055 0.000 0.307 95 V C 0.594 176.767 176.094 0.132 0.000 1.089 95 V CA 0.284 62.651 62.300 0.111 0.000 1.212 95 V CB 0.680 32.541 31.823 0.064 0.000 0.912 95 V HN 0.821 nan 8.190 nan 0.000 0.497 96 K N 6.044 126.542 120.400 0.163 0.000 2.263 96 K HA 0.391 4.744 4.320 0.055 0.000 0.272 96 K C -0.756 175.965 176.600 0.202 0.000 1.033 96 K CA -0.820 55.548 56.287 0.134 0.000 0.884 96 K CB 1.110 33.654 32.500 0.074 0.000 1.107 96 K HN 0.642 nan 8.250 nan 0.000 0.460 97 L N 6.062 127.349 121.223 0.107 0.000 2.418 97 L HA 0.103 4.477 4.340 0.055 0.000 0.274 97 L C 0.186 176.987 176.870 -0.114 0.000 1.135 97 L CA 0.538 55.303 54.840 -0.125 0.000 0.870 97 L CB 0.507 42.457 42.059 -0.182 0.000 1.154 97 L HN 0.869 nan 8.230 nan 0.000 0.462 98 L N 2.938 124.065 121.223 -0.160 0.000 2.388 98 L HA 0.351 4.724 4.340 0.055 0.000 0.209 98 L C 0.151 176.963 176.870 -0.097 0.000 1.061 98 L CA 0.222 55.012 54.840 -0.083 0.000 0.834 98 L CB 0.099 42.136 42.059 -0.035 0.000 1.029 98 L HN 0.649 nan 8.230 nan 0.000 0.473 99 D N -1.483 118.800 120.400 -0.195 0.000 2.671 99 D HA 0.495 5.168 4.640 0.055 0.000 0.273 99 D C -1.480 174.712 176.300 -0.180 0.000 1.264 99 D CA -0.368 53.553 54.000 -0.132 0.000 0.788 99 D CB 2.434 43.197 40.800 -0.063 0.000 1.324 99 D HN -0.185 nan 8.370 nan 0.000 0.424 100 I N 1.199 121.733 120.570 -0.060 0.000 2.534 100 I HA 0.518 4.721 4.170 0.055 0.000 0.288 100 I C -0.431 175.832 176.117 0.243 0.000 1.077 100 I CA -0.949 60.356 61.300 0.008 0.000 1.051 100 I CB 1.994 39.928 38.000 -0.110 0.000 1.234 100 I HN 0.220 nan 8.210 nan 0.000 0.425 101 V N 3.139 123.239 119.914 0.309 0.000 3.114 101 V HA 0.813 4.967 4.120 0.055 0.000 0.308 101 V C -1.161 175.048 176.094 0.193 0.000 1.168 101 V CA -0.920 61.579 62.300 0.332 0.000 1.015 101 V CB 2.311 34.270 31.823 0.226 0.000 1.050 101 V HN 0.887 nan 8.190 nan 0.000 0.433 102 R N 0.253 120.720 120.500 -0.055 0.000 2.621 102 R HA 0.662 5.035 4.340 0.055 0.000 0.284 102 R C -1.186 175.006 176.300 -0.179 0.000 0.998 102 R CA -0.626 55.321 56.100 -0.256 0.000 0.895 102 R CB 1.822 31.644 30.300 -0.796 0.000 1.195 102 R HN 0.826 nan 8.270 nan 0.000 0.450 103 D N 1.981 122.317 120.400 -0.108 0.000 2.382 103 D HA -0.067 4.607 4.640 0.055 0.000 0.259 103 D C 0.988 177.234 176.300 -0.090 0.000 1.224 103 D CA 0.296 54.260 54.000 -0.060 0.000 0.894 103 D CB 1.253 42.043 40.800 -0.016 0.000 1.127 103 D HN 0.674 nan 8.370 nan 0.000 0.487 104 Q N 3.151 122.902 119.800 -0.082 0.000 2.047 104 Q HA -0.317 4.056 4.340 0.055 0.000 0.211 104 Q C 1.286 177.215 176.000 -0.119 0.000 1.005 104 Q CA 1.615 57.346 55.803 -0.120 0.000 0.866 104 Q CB 0.006 28.688 28.738 -0.093 0.000 0.938 104 Q HN 0.716 nan 8.270 nan 0.000 0.414 105 H N -0.689 118.342 119.070 -0.066 0.000 2.253 105 H HA -0.095 4.494 4.556 0.055 0.000 0.299 105 H C 2.542 177.840 175.328 -0.051 0.000 1.064 105 H CA 2.085 58.103 56.048 -0.050 0.000 1.264 105 H CB -0.367 29.374 29.762 -0.035 0.000 1.371 105 H HN 0.465 nan 8.280 nan 0.000 0.493 106 S N 0.409 116.166 115.700 0.095 0.000 2.402 106 S HA -0.091 4.413 4.470 0.055 0.000 0.229 106 S C 0.875 175.468 174.600 -0.012 0.000 1.021 106 S CA 0.867 59.090 58.200 0.039 0.000 0.974 106 S CB 0.149 63.368 63.200 0.031 0.000 0.800 106 S HN 0.298 nan 8.310 nan 0.000 0.484 107 K N 1.068 121.432 120.400 -0.059 0.000 3.251 107 K HA -0.096 4.257 4.320 0.055 0.000 0.282 107 K C -0.652 175.895 176.600 -0.088 0.000 1.201 107 K CA 0.931 57.140 56.287 -0.130 0.000 0.827 107 K CB -3.015 29.412 32.500 -0.122 0.000 1.286 107 K HN 0.603 nan 8.250 nan 0.000 0.503 108 T N 3.034 117.562 114.554 -0.043 0.000 2.737 108 T HA 0.306 4.689 4.350 0.055 0.000 0.296 108 T C -2.195 172.509 174.700 0.007 0.000 0.922 108 T CA -1.011 61.092 62.100 0.006 0.000 1.079 108 T CB 1.128 70.014 68.868 0.030 0.000 0.892 108 T HN -0.016 nan 8.240 nan 0.000 0.514 109 P HA 0.402 nan 4.420 nan 0.000 0.278 109 P C -0.817 176.566 177.300 0.138 0.000 1.238 109 P CA -0.553 62.626 63.100 0.132 0.000 0.794 109 P CB 0.776 32.622 31.700 0.244 0.000 0.955 110 S N 1.484 117.269 115.700 0.141 0.000 2.521 110 S HA 0.545 5.048 4.470 0.055 0.000 0.295 110 S C -0.556 174.082 174.600 0.064 0.000 1.098 110 S CA -0.630 57.638 58.200 0.114 0.000 0.999 110 S CB 0.595 63.847 63.200 0.087 0.000 1.034 110 S HN 0.232 nan 8.310 nan 0.000 0.483 111 L N 3.540 124.777 121.223 0.024 0.000 2.317 111 L HA 0.595 4.968 4.340 0.055 0.000 0.281 111 L C -0.790 175.894 176.870 -0.310 0.000 1.024 111 L CA -0.857 53.866 54.840 -0.194 0.000 0.810 111 L CB 0.947 42.861 42.059 -0.242 0.000 1.240 111 L HN 0.411 nan 8.230 nan 0.000 0.427 112 I N 2.771 123.038 120.570 -0.505 0.000 2.378 112 I HA 0.444 4.647 4.170 0.055 0.000 0.291 112 I C -0.416 175.411 176.117 -0.484 0.000 0.992 112 I CA -0.256 60.789 61.300 -0.425 0.000 1.154 112 I CB 1.227 38.842 38.000 -0.643 0.000 1.315 112 I HN 0.345 nan 8.210 nan 0.000 0.448 113 F N 2.929 122.864 119.950 -0.025 0.000 2.579 113 F HA 0.359 4.920 4.527 0.055 0.000 0.324 113 F C 0.760 176.590 175.800 0.050 0.000 1.058 113 F CA -0.988 57.022 58.000 0.017 0.000 0.944 113 F CB 1.060 40.086 39.000 0.044 0.000 1.245 113 F HN 0.505 nan 8.300 nan 0.000 0.477 114 E N 0.723 121.079 120.200 0.259 0.000 2.492 114 E HA -0.133 4.250 4.350 0.055 0.000 0.266 114 E C -1.310 175.429 176.600 0.232 0.000 1.047 114 E CA -0.249 56.273 56.400 0.202 0.000 0.968 114 E CB 0.500 30.289 29.700 0.149 0.000 0.960 114 E HN 0.612 nan 8.360 nan 0.000 0.452 115 Y N 2.549 122.914 120.300 0.109 0.000 2.319 115 Y HA 0.358 4.942 4.550 0.057 0.000 0.328 115 Y C -0.945 175.002 175.900 0.077 0.000 1.133 115 Y CA -0.519 57.639 58.100 0.096 0.000 1.265 115 Y CB 0.939 39.452 38.460 0.087 0.000 1.218 115 Y HN 0.323 nan 8.280 nan 0.000 0.508 116 V N 6.082 125.558 119.914 -0.730 0.000 2.656 116 V HA 0.208 4.362 4.120 0.055 0.000 0.307 116 V C -0.743 174.791 176.094 -0.933 0.000 1.051 116 V CA -1.208 60.721 62.300 -0.620 0.000 0.893 116 V CB 1.814 33.483 31.823 -0.258 0.000 0.999 116 V HN 0.767 nan 8.190 nan 0.000 0.426 117 N N 3.742 122.090 118.700 -0.585 0.000 2.918 117 N HA 0.130 4.903 4.740 0.055 0.000 0.247 117 N C -0.278 175.164 175.510 -0.112 0.000 1.117 117 N CA -0.124 52.754 53.050 -0.286 0.000 1.005 117 N CB -0.020 38.479 38.487 0.021 0.000 1.297 117 N HN 0.797 nan 8.380 nan 0.000 0.513 118 N N 1.002 119.630 118.700 -0.119 0.000 2.525 118 N HA 0.193 4.966 4.740 0.055 0.000 0.271 118 N C -1.001 174.499 175.510 -0.018 0.000 1.194 118 N CA 0.076 53.090 53.050 -0.059 0.000 0.964 118 N CB 0.655 39.101 38.487 -0.068 0.000 1.126 118 N HN 0.172 nan 8.380 nan 0.000 0.452 119 T N 1.812 116.361 114.554 -0.008 0.000 2.771 119 T HA 0.121 4.505 4.350 0.055 0.000 0.281 119 T C -0.740 173.939 174.700 -0.034 0.000 0.982 119 T CA -0.586 61.511 62.100 -0.005 0.000 0.978 119 T CB 0.769 69.653 68.868 0.027 0.000 0.930 119 T HN 0.519 nan 8.240 nan 0.000 0.447 120 D N 2.415 122.773 120.400 -0.070 0.000 2.502 120 D HA -0.070 4.603 4.640 0.055 0.000 0.249 120 D C 1.122 177.281 176.300 -0.235 0.000 1.188 120 D CA -0.615 53.295 54.000 -0.149 0.000 0.890 120 D CB 0.149 40.838 40.800 -0.184 0.000 1.140 120 D HN 0.561 nan 8.370 nan 0.000 0.505 121 F N 3.753 123.490 119.950 -0.356 0.000 2.250 121 F HA -0.103 4.459 4.527 0.058 0.000 0.301 121 F C 1.675 177.095 175.800 -0.633 0.000 1.077 121 F CA 0.795 58.375 58.000 -0.701 0.000 1.348 121 F CB -0.307 38.040 39.000 -1.089 0.000 1.040 121 F HN 0.225 nan 8.300 nan 0.000 0.509 122 K N 1.055 120.756 120.400 -1.164 0.000 2.147 122 K HA -0.074 4.279 4.320 0.055 0.000 0.205 122 K C 2.159 178.549 176.600 -0.349 0.000 1.049 122 K CA 1.777 57.581 56.287 -0.805 0.000 0.936 122 K CB -0.336 31.681 32.500 -0.805 0.000 0.722 122 K HN 0.521 nan 8.250 nan 0.000 0.446 123 V N -1.784 117.971 119.914 -0.264 0.000 2.949 123 V HA -0.022 4.131 4.120 0.055 0.000 0.245 123 V C 2.050 178.113 176.094 -0.051 0.000 1.086 123 V CA 0.263 62.490 62.300 -0.122 0.000 1.097 123 V CB -0.508 31.258 31.823 -0.094 0.000 0.762 123 V HN 0.027 nan 8.190 nan 0.000 0.470 124 L N 0.158 121.350 121.223 -0.052 0.000 1.994 124 L HA -0.057 4.317 4.340 0.055 0.000 0.208 124 L C 2.618 179.580 176.870 0.155 0.000 1.071 124 L CA 2.312 57.169 54.840 0.028 0.000 0.745 124 L CB -1.058 41.020 42.059 0.031 0.000 0.892 124 L HN 0.334 nan 8.230 nan 0.000 0.431 125 Y N 0.349 120.636 120.300 -0.022 0.000 2.114 125 Y HA -0.140 4.445 4.550 0.058 0.000 0.282 125 Y C -0.161 175.745 175.900 0.009 0.000 1.165 125 Y CA 1.150 59.254 58.100 0.007 0.000 1.148 125 Y CB -2.740 35.767 38.460 0.079 0.000 0.972 125 Y HN 0.325 nan 8.280 nan 0.000 0.504 126 P HA -0.074 nan 4.420 nan 0.000 0.231 126 P C 1.199 178.560 177.300 0.101 0.000 1.158 126 P CA 1.957 65.124 63.100 0.112 0.000 0.763 126 P CB -0.333 31.411 31.700 0.073 0.000 0.805 127 T N -4.944 109.664 114.554 0.090 0.000 3.054 127 T HA 0.187 4.570 4.350 0.055 0.000 0.255 127 T C 0.571 175.333 174.700 0.103 0.000 1.035 127 T CA -0.178 61.976 62.100 0.090 0.000 0.941 127 T CB -0.607 68.310 68.868 0.081 0.000 1.026 127 T HN -0.076 nan 8.240 nan 0.000 0.533 128 L N 3.592 124.862 121.223 0.078 0.000 2.453 128 L HA 0.346 4.719 4.340 0.055 0.000 0.272 128 L C 1.109 178.061 176.870 0.137 0.000 1.182 128 L CA -0.527 54.368 54.840 0.092 0.000 0.858 128 L CB 0.548 42.635 42.059 0.046 0.000 1.120 128 L HN 0.321 nan 8.230 nan 0.000 0.474 129 T N -2.368 112.287 114.554 0.168 0.000 2.918 129 T HA 0.095 4.478 4.350 0.055 0.000 0.283 129 T C 0.800 175.576 174.700 0.127 0.000 1.001 129 T CA -0.606 61.599 62.100 0.175 0.000 1.041 129 T CB 1.546 70.514 68.868 0.167 0.000 1.028 129 T HN 0.710 nan 8.240 nan 0.000 0.511 130 D N 0.261 120.721 120.400 0.100 0.000 2.191 130 D HA -0.304 4.369 4.640 0.055 0.000 0.190 130 D C 1.444 177.767 176.300 0.037 0.000 1.007 130 D CA 2.127 56.146 54.000 0.031 0.000 0.865 130 D CB -0.460 40.356 40.800 0.027 0.000 0.929 130 D HN 0.731 nan 8.370 nan 0.000 0.447 131 Y N 0.910 121.189 120.300 -0.036 0.000 2.200 131 Y HA -0.143 4.441 4.550 0.057 0.000 0.290 131 Y C 1.927 177.810 175.900 -0.028 0.000 1.137 131 Y CA 1.959 60.018 58.100 -0.068 0.000 1.163 131 Y CB -0.312 38.102 38.460 -0.077 0.000 0.988 131 Y HN -0.012 nan 8.280 nan 0.000 0.518 132 D N 0.393 120.845 120.400 0.087 0.000 2.116 132 D HA -0.245 4.429 4.640 0.055 0.000 0.193 132 D C 2.290 178.613 176.300 0.038 0.000 0.998 132 D CA 2.070 56.094 54.000 0.039 0.000 0.836 132 D CB -0.401 40.544 40.800 0.243 0.000 0.951 132 D HN 0.449 nan 8.370 nan 0.000 0.449 133 I N 0.975 121.589 120.570 0.073 0.000 2.163 133 I HA -0.290 3.913 4.170 0.055 0.000 0.243 133 I C 2.617 178.819 176.117 0.141 0.000 1.085 133 I CA 1.199 62.574 61.300 0.124 0.000 1.347 133 I CB -0.147 37.902 38.000 0.082 0.000 1.044 133 I HN -0.057 nan 8.210 nan 0.000 0.408 134 R N -0.324 120.158 120.500 -0.030 0.000 2.083 134 R HA -0.255 4.118 4.340 0.055 0.000 0.237 134 R C 2.425 178.712 176.300 -0.021 0.000 1.137 134 R CA 2.173 58.207 56.100 -0.111 0.000 0.951 134 R CB -0.845 29.108 30.300 -0.579 0.000 0.851 134 R HN 0.389 nan 8.270 nan 0.000 0.434 135 Y N 0.410 120.456 120.300 -0.424 0.000 2.200 135 Y HA -0.254 4.331 4.550 0.059 0.000 0.290 135 Y C 1.800 177.585 175.900 -0.191 0.000 1.137 135 Y CA 1.431 59.283 58.100 -0.413 0.000 1.163 135 Y CB -0.244 37.829 38.460 -0.644 0.000 0.988 135 Y HN -0.016 nan 8.280 nan 0.000 0.518 136 Y N -0.554 119.736 120.300 -0.016 0.000 2.337 136 Y HA -0.156 4.427 4.550 0.055 0.000 0.293 136 Y C 2.390 178.231 175.900 -0.098 0.000 1.123 136 Y CA 0.605 58.648 58.100 -0.096 0.000 1.201 136 Y CB -0.415 38.063 38.460 0.030 0.000 1.011 136 Y HN 0.140 nan 8.280 nan 0.000 0.545 137 I N -1.259 119.405 120.570 0.157 0.000 2.202 137 I HA -0.326 3.878 4.170 0.055 0.000 0.242 137 I C 2.173 178.258 176.117 -0.054 0.000 1.091 137 I CA 1.441 62.819 61.300 0.129 0.000 1.368 137 I CB -1.353 36.819 38.000 0.286 0.000 1.058 137 I HN 0.210 nan 8.210 nan 0.000 0.410 138 Y N 2.414 122.539 120.300 -0.292 0.000 2.151 138 Y HA -0.281 4.291 4.550 0.035 0.000 0.284 138 Y C 2.603 178.250 175.900 -0.421 0.000 1.166 138 Y CA 1.891 59.627 58.100 -0.606 0.000 1.163 138 Y CB -0.036 38.084 38.460 -0.567 0.000 0.974 138 Y HN 0.196 nan 8.280 nan 0.000 0.511 139 E N -0.366 119.672 120.200 -0.270 0.000 2.106 139 E HA -0.184 4.200 4.350 0.055 0.000 0.192 139 E C 2.181 178.651 176.600 -0.217 0.000 0.984 139 E CA 1.077 57.313 56.400 -0.274 0.000 0.806 139 E CB -0.587 28.949 29.700 -0.272 0.000 0.750 139 E HN 0.464 nan 8.360 nan 0.000 0.458 140 L N 0.866 121.987 121.223 -0.169 0.000 2.056 140 L HA -0.105 4.269 4.340 0.055 0.000 0.207 140 L C 2.223 178.974 176.870 -0.197 0.000 1.078 140 L CA 1.283 56.035 54.840 -0.147 0.000 0.749 140 L CB -0.597 41.397 42.059 -0.107 0.000 0.901 140 L HN 0.039 nan 8.230 nan 0.000 0.433 141 L N -0.526 120.539 121.223 -0.264 0.000 2.081 141 L HA -0.282 4.092 4.340 0.055 0.000 0.212 141 L C 2.562 179.244 176.870 -0.313 0.000 1.080 141 L CA 1.629 56.287 54.840 -0.303 0.000 0.754 141 L CB -0.629 41.180 42.059 -0.416 0.000 0.893 141 L HN 0.256 nan 8.230 nan 0.000 0.433 142 K N -0.172 120.007 120.400 -0.369 0.000 2.063 142 K HA -0.173 4.181 4.320 0.055 0.000 0.208 142 K C 2.243 178.755 176.600 -0.148 0.000 1.048 142 K CA 1.413 57.533 56.287 -0.278 0.000 0.928 142 K CB -0.312 32.021 32.500 -0.278 0.000 0.713 142 K HN 0.329 nan 8.250 nan 0.000 0.442 143 A N 1.196 123.941 122.820 -0.125 0.000 1.898 143 A HA -0.106 4.247 4.320 0.055 0.000 0.216 143 A C 2.101 179.669 177.584 -0.028 0.000 1.181 143 A CA 1.178 53.200 52.037 -0.025 0.000 0.620 143 A CB -0.520 18.482 19.000 0.004 0.000 0.819 143 A HN 0.146 nan 8.150 nan 0.000 0.442 144 L N -0.791 120.334 121.223 -0.164 0.000 2.072 144 L HA -0.153 4.220 4.340 0.055 0.000 0.205 144 L C 2.403 178.923 176.870 -0.584 0.000 1.079 144 L CA 1.655 56.264 54.840 -0.384 0.000 0.752 144 L CB -0.504 41.356 42.059 -0.332 0.000 0.906 144 L HN 0.435 nan 8.230 nan 0.000 0.436 145 D N -0.720 119.512 120.400 -0.280 0.000 2.117 145 D HA -0.272 4.401 4.640 0.055 0.000 0.197 145 D C 2.073 178.282 176.300 -0.151 0.000 0.987 145 D CA 1.234 55.148 54.000 -0.143 0.000 0.829 145 D CB -0.056 40.711 40.800 -0.054 0.000 0.961 145 D HN 0.255 nan 8.370 nan 0.000 0.460 146 Y N 0.903 121.078 120.300 -0.207 0.000 2.114 146 Y HA -0.264 4.316 4.550 0.049 0.000 0.284 146 Y C 2.712 178.495 175.900 -0.196 0.000 1.143 146 Y CA 2.172 60.161 58.100 -0.185 0.000 1.135 146 Y CB -0.758 37.621 38.460 -0.135 0.000 0.980 146 Y HN 0.368 nan 8.280 nan 0.000 0.499 147 C N -0.724 118.505 119.300 -0.118 0.000 2.425 147 C HA -0.164 4.329 4.460 0.055 0.000 0.277 147 C C 2.497 177.412 174.990 -0.125 0.000 1.280 147 C CA 1.195 60.151 59.018 -0.102 0.000 1.744 147 C CB -1.637 26.225 27.740 0.204 0.000 1.989 147 C HN 0.547 nan 8.230 nan 0.000 0.491 148 H N 2.468 121.381 119.070 -0.261 0.000 2.353 148 H HA -0.052 4.533 4.556 0.049 0.000 0.300 148 H C 2.701 177.455 175.328 -0.956 0.000 1.090 148 H CA 2.324 58.020 56.048 -0.587 0.000 1.327 148 H CB -0.811 28.652 29.762 -0.498 0.000 1.383 148 H HN 0.766 nan 8.280 nan 0.000 0.508 149 S N 0.421 115.500 115.700 -1.034 0.000 2.469 149 S HA -0.101 4.402 4.470 0.055 0.000 0.238 149 S C 1.407 175.545 174.600 -0.770 0.000 0.998 149 S CA 0.750 58.032 58.200 -1.530 0.000 0.957 149 S CB 0.065 62.626 63.200 -1.066 0.000 0.764 149 S HN 0.289 nan 8.310 nan 0.000 0.514 150 Q N 0.585 120.067 119.800 -0.529 0.000 2.204 150 Q HA 0.333 4.706 4.340 0.055 0.000 0.209 150 Q C 1.125 177.152 176.000 0.045 0.000 0.861 150 Q CA 0.467 56.114 55.803 -0.261 0.000 0.971 150 Q CB 0.148 28.703 28.738 -0.305 0.000 1.095 150 Q HN 0.749 nan 8.270 nan 0.000 0.486 151 G N 1.354 110.180 108.800 0.045 0.000 2.160 151 G HA2 -0.263 3.730 3.960 0.055 0.000 0.244 151 G HA3 -0.263 3.730 3.960 0.055 0.000 0.244 151 G C 0.045 175.185 174.900 0.401 0.000 1.022 151 G CA 0.138 45.443 45.100 0.341 0.000 0.741 151 G HN 0.350 nan 8.290 nan 0.000 0.508 152 I N -0.270 120.487 120.570 0.312 0.000 2.689 152 I HA 0.607 4.810 4.170 0.055 0.000 0.299 152 I C 0.436 176.798 176.117 0.408 0.000 1.059 152 I CA -1.106 60.311 61.300 0.194 0.000 1.055 152 I CB 1.935 39.918 38.000 -0.028 0.000 1.243 152 I HN 0.002 nan 8.210 nan 0.000 0.425 153 M N 4.007 123.760 119.600 0.256 0.000 2.364 153 M HA 0.315 4.828 4.480 0.055 0.000 0.334 153 M C 0.857 177.289 176.300 0.221 0.000 1.107 153 M CA -0.622 54.844 55.300 0.277 0.000 0.988 153 M CB 1.958 34.590 32.600 0.054 0.000 1.673 153 M HN 0.601 nan 8.290 nan 0.000 0.441 154 H N 3.472 122.630 119.070 0.146 0.000 2.317 154 H HA 0.104 4.694 4.556 0.056 0.000 0.304 154 H C 0.444 175.697 175.328 -0.125 0.000 1.067 154 H CA 1.972 57.964 56.048 -0.094 0.000 1.352 154 H CB 0.554 30.113 29.762 -0.338 0.000 1.398 154 H HN 0.756 nan 8.280 nan 0.000 0.510 155 R N -0.262 120.282 120.500 0.074 0.000 3.954 155 R HA -0.172 4.201 4.340 0.055 0.000 0.422 155 R C -0.632 175.668 176.300 -0.001 0.000 1.091 155 R CA 1.068 57.173 56.100 0.008 0.000 1.168 155 R CB -1.742 28.540 30.300 -0.030 0.000 1.752 155 R HN 0.338 nan 8.270 nan 0.000 0.547 156 D N 0.187 120.665 120.400 0.130 0.000 3.078 156 D HA 0.158 4.831 4.640 0.055 0.000 0.363 156 D C -0.746 175.541 176.300 -0.022 0.000 1.391 156 D CA -0.158 53.859 54.000 0.028 0.000 0.754 156 D CB 0.798 41.550 40.800 -0.080 0.000 1.238 156 D HN -0.017 nan 8.370 nan 0.000 0.500 157 V N 2.631 122.487 119.914 -0.098 0.000 2.479 157 V HA 0.313 4.467 4.120 0.055 0.000 0.281 157 V C 0.434 176.261 176.094 -0.445 0.000 1.031 157 V CA 0.510 62.612 62.300 -0.331 0.000 1.038 157 V CB 0.550 32.218 31.823 -0.258 0.000 0.981 157 V HN 0.342 nan 8.190 nan 0.000 0.478 158 K N 4.047 124.107 120.400 -0.567 0.000 2.642 158 K HA 0.448 4.801 4.320 0.055 0.000 0.290 158 K C -2.991 173.320 176.600 -0.481 0.000 1.006 158 K CA -1.520 54.225 56.287 -0.903 0.000 0.869 158 K CB 1.415 33.160 32.500 -1.259 0.000 1.499 158 K HN 0.072 nan 8.250 nan 0.000 0.403 159 P HA -0.177 nan 4.420 nan 0.000 0.215 159 P C 0.473 177.557 177.300 -0.360 0.000 1.153 159 P CA 1.574 64.391 63.100 -0.472 0.000 0.853 159 P CB -0.145 30.820 31.700 -1.224 0.000 0.788 160 H N -1.699 117.052 119.070 -0.531 0.000 2.457 160 H HA -0.031 4.558 4.556 0.055 0.000 0.297 160 H C 1.107 176.333 175.328 -0.170 0.000 1.092 160 H CA 0.834 56.766 56.048 -0.194 0.000 1.309 160 H CB -1.416 28.299 29.762 -0.078 0.000 1.382 160 H HN 0.191 nan 8.280 nan 0.000 0.535 161 N N 0.284 118.920 118.700 -0.107 0.000 2.235 161 N HA 0.086 4.859 4.740 0.055 0.000 0.209 161 N C -0.631 174.764 175.510 -0.191 0.000 1.122 161 N CA 0.095 53.048 53.050 -0.162 0.000 0.845 161 N CB 1.214 39.568 38.487 -0.221 0.000 1.004 161 N HN 0.059 nan 8.380 nan 0.000 0.499 162 V N 2.556 122.376 119.914 -0.156 0.000 2.304 162 V HA 0.341 4.494 4.120 0.055 0.000 0.278 162 V C -0.082 175.964 176.094 -0.081 0.000 1.018 162 V CA -0.509 61.712 62.300 -0.131 0.000 0.814 162 V CB 1.347 33.094 31.823 -0.127 0.000 1.021 162 V HN 0.062 nan 8.190 nan 0.000 0.440 163 M N 6.169 125.723 119.600 -0.075 0.000 2.146 163 M HA 0.550 5.064 4.480 0.055 0.000 0.357 163 M C -0.582 175.684 176.300 -0.057 0.000 1.261 163 M CA 0.110 55.372 55.300 -0.063 0.000 1.106 163 M CB 1.149 33.702 32.600 -0.079 0.000 1.612 163 M HN 0.376 nan 8.290 nan 0.000 0.470 164 I N 1.969 122.505 120.570 -0.058 0.000 2.545 164 I HA 0.261 4.464 4.170 0.055 0.000 0.292 164 I C -0.330 175.779 176.117 -0.013 0.000 1.040 164 I CA -0.602 60.657 61.300 -0.069 0.000 1.068 164 I CB 2.485 40.351 38.000 -0.223 0.000 1.251 164 I HN 0.516 nan 8.210 nan 0.000 0.424 165 D N 4.329 124.758 120.400 0.048 0.000 2.477 165 D HA 0.114 4.787 4.640 0.055 0.000 0.239 165 D C 0.841 177.248 176.300 0.178 0.000 1.102 165 D CA -0.215 53.835 54.000 0.084 0.000 0.901 165 D CB 0.519 41.355 40.800 0.059 0.000 1.026 165 D HN 0.509 nan 8.370 nan 0.000 0.515 166 H N 2.726 121.835 119.070 0.066 0.000 2.422 166 H HA -0.149 4.439 4.556 0.054 0.000 0.298 166 H C 1.520 176.932 175.328 0.140 0.000 1.098 166 H CA 2.214 58.343 56.048 0.136 0.000 1.315 166 H CB 0.418 30.242 29.762 0.104 0.000 1.382 166 H HN 0.506 nan 8.280 nan 0.000 0.523 167 E N 0.284 120.524 120.200 0.067 0.000 2.038 167 E HA -0.123 4.261 4.350 0.055 0.000 0.195 167 E C 1.951 178.549 176.600 -0.003 0.000 1.000 167 E CA 1.702 58.094 56.400 -0.014 0.000 0.803 167 E CB -0.489 29.230 29.700 0.031 0.000 0.750 167 E HN 0.574 nan 8.360 nan 0.000 0.448 168 L N -0.251 121.006 121.223 0.057 0.000 2.558 168 L HA 0.197 4.570 4.340 0.055 0.000 0.225 168 L C 0.270 177.202 176.870 0.103 0.000 1.128 168 L CA 0.003 54.882 54.840 0.065 0.000 0.868 168 L CB 0.041 42.146 42.059 0.076 0.000 1.006 168 L HN 0.146 nan 8.230 nan 0.000 0.454 169 R N 0.757 121.364 120.500 0.179 0.000 3.532 169 R HA -0.161 4.212 4.340 0.055 0.000 0.284 169 R C -0.021 176.528 176.300 0.414 0.000 1.140 169 R CA 0.653 56.942 56.100 0.316 0.000 0.768 169 R CB -2.042 28.290 30.300 0.053 0.000 1.252 169 R HN 0.346 nan 8.270 nan 0.000 0.454 170 K N 0.702 121.296 120.400 0.322 0.000 2.270 170 K HA 0.622 4.975 4.320 0.055 0.000 0.255 170 K C -0.749 175.963 176.600 0.187 0.000 0.936 170 K CA -0.695 55.726 56.287 0.223 0.000 0.809 170 K CB 1.335 33.910 32.500 0.126 0.000 1.131 170 K HN 0.139 nan 8.250 nan 0.000 0.427 171 L N 3.690 124.997 121.223 0.140 0.000 2.386 171 L HA 0.618 4.991 4.340 0.055 0.000 0.271 171 L C -1.359 175.526 176.870 0.024 0.000 0.993 171 L CA -0.632 54.252 54.840 0.073 0.000 0.819 171 L CB 1.486 43.603 42.059 0.097 0.000 1.294 171 L HN 0.645 nan 8.230 nan 0.000 0.414 172 R N 4.285 124.783 120.500 -0.004 0.000 2.628 172 R HA 0.467 4.841 4.340 0.055 0.000 0.288 172 R C -1.562 174.728 176.300 -0.015 0.000 0.980 172 R CA -0.933 55.167 56.100 0.000 0.000 0.891 172 R CB 2.203 32.501 30.300 -0.004 0.000 1.188 172 R HN 0.509 nan 8.270 nan 0.000 0.450 173 L N 5.149 126.392 121.223 0.032 0.000 2.260 173 L HA 0.466 4.839 4.340 0.055 0.000 0.289 173 L C -0.086 176.856 176.870 0.120 0.000 1.057 173 L CA -0.160 54.672 54.840 -0.014 0.000 0.811 173 L CB 0.328 42.374 42.059 -0.022 0.000 1.184 173 L HN 0.652 nan 8.230 nan 0.000 0.429 174 I N 0.571 121.101 120.570 -0.066 0.000 3.237 174 I HA 0.634 4.837 4.170 0.055 0.000 0.308 174 I C -0.469 175.532 176.117 -0.194 0.000 1.093 174 I CA -0.910 60.363 61.300 -0.044 0.000 1.001 174 I CB 1.450 39.372 38.000 -0.130 0.000 1.245 174 I HN 0.537 nan 8.210 nan 0.000 0.485 175 D N 1.625 121.953 120.400 -0.120 0.000 3.357 175 D HA -0.207 4.466 4.640 0.055 0.000 0.238 175 D C -0.804 175.296 176.300 -0.332 0.000 1.126 175 D CA 0.759 54.679 54.000 -0.132 0.000 0.984 175 D CB -0.522 40.209 40.800 -0.116 0.000 0.925 175 D HN 0.685 nan 8.370 nan 0.000 0.414 176 W N 0.912 122.138 121.300 -0.124 0.000 3.400 176 W HA 0.404 5.094 4.660 0.050 0.000 0.347 176 W C 2.190 178.567 176.519 -0.236 0.000 1.218 176 W CA 0.119 57.320 57.345 -0.241 0.000 1.837 176 W CB 0.107 29.497 29.460 -0.116 0.000 1.067 176 W HN 0.442 nan 8.180 nan 0.000 0.701 177 G N 0.095 108.838 108.800 -0.095 0.000 2.471 177 G HA2 -0.158 3.835 3.960 0.055 0.000 0.219 177 G HA3 -0.158 3.835 3.960 0.055 0.000 0.219 177 G C 1.189 175.950 174.900 -0.232 0.000 1.125 177 G CA 0.587 45.599 45.100 -0.147 0.000 0.775 177 G HN 0.302 nan 8.290 nan 0.000 0.548 178 L N 0.243 121.307 121.223 -0.265 0.000 2.693 178 L HA 0.394 4.767 4.340 0.055 0.000 0.235 178 L C 1.466 178.222 176.870 -0.190 0.000 1.127 178 L CA -0.468 54.236 54.840 -0.225 0.000 0.914 178 L CB 0.237 42.173 42.059 -0.204 0.000 1.193 178 L HN 0.174 nan 8.230 nan 0.000 0.502 179 A N 0.580 123.273 122.820 -0.212 0.000 2.445 179 A HA 0.381 4.735 4.320 0.055 0.000 0.242 179 A C 0.128 177.642 177.584 -0.117 0.000 1.075 179 A CA 0.269 52.223 52.037 -0.138 0.000 0.777 179 A CB 0.528 19.532 19.000 0.007 0.000 1.013 179 A HN 0.145 nan 8.150 nan 0.000 0.493 180 E N -0.114 120.027 120.200 -0.098 0.000 2.393 180 E HA 0.491 4.874 4.350 0.055 0.000 0.273 180 E C -1.547 175.003 176.600 -0.084 0.000 0.918 180 E CA -0.426 55.955 56.400 -0.032 0.000 0.773 180 E CB 1.474 31.212 29.700 0.064 0.000 1.275 180 E HN 0.460 nan 8.360 nan 0.000 0.451 181 F N 1.275 121.308 119.950 0.137 0.000 2.412 181 F HA 0.161 4.722 4.527 0.056 0.000 0.348 181 F C 0.430 176.184 175.800 -0.077 0.000 1.102 181 F CA -0.413 57.629 58.000 0.070 0.000 1.196 181 F CB 0.387 39.449 39.000 0.103 0.000 1.144 181 F HN 0.296 nan 8.300 nan 0.000 0.541 182 Y N 4.547 124.793 120.300 -0.089 0.000 2.365 182 Y HA 0.285 4.872 4.550 0.061 0.000 0.340 182 Y C -0.561 175.144 175.900 -0.325 0.000 1.016 182 Y CA -0.559 57.414 58.100 -0.211 0.000 1.196 182 Y CB -0.035 38.156 38.460 -0.448 0.000 1.167 182 Y HN 0.433 nan 8.280 nan 0.000 0.509 183 H N 7.026 125.661 119.070 -0.724 0.000 2.609 183 H HA 0.281 4.871 4.556 0.057 0.000 0.344 183 H C -2.543 172.268 175.328 -0.861 0.000 1.040 183 H CA -2.229 53.417 56.048 -0.669 0.000 1.216 183 H CB 1.648 31.141 29.762 -0.448 0.000 1.529 183 H HN 0.534 nan 8.280 nan 0.000 0.519 184 P HA -0.015 nan 4.420 nan 0.000 0.261 184 P C 1.107 178.311 177.300 -0.159 0.000 1.183 184 P CA 1.163 64.110 63.100 -0.255 0.000 0.761 184 P CB 0.332 32.002 31.700 -0.050 0.000 0.785 185 G N 1.963 110.718 108.800 -0.075 0.000 2.184 185 G HA2 -0.317 3.676 3.960 0.055 0.000 0.264 185 G HA3 -0.317 3.676 3.960 0.055 0.000 0.264 185 G C 0.329 175.146 174.900 -0.140 0.000 0.975 185 G CA 0.285 45.347 45.100 -0.064 0.000 0.642 185 G HN 0.686 nan 8.290 nan 0.000 0.536 186 K N 1.188 121.449 120.400 -0.231 0.000 2.382 186 K HA 0.382 4.735 4.320 0.055 0.000 0.275 186 K C 0.192 176.496 176.600 -0.493 0.000 1.009 186 K CA -0.056 55.989 56.287 -0.403 0.000 0.970 186 K CB 0.226 32.383 32.500 -0.571 0.000 0.934 186 K HN 0.390 nan 8.250 nan 0.000 0.479 187 E N 3.014 122.934 120.200 -0.466 0.000 2.146 187 E HA 0.133 4.517 4.350 0.055 0.000 0.282 187 E C -1.116 175.175 176.600 -0.515 0.000 0.989 187 E CA -0.450 55.739 56.400 -0.351 0.000 0.799 187 E CB 0.777 30.369 29.700 -0.179 0.000 1.088 187 E HN 0.385 nan 8.360 nan 0.000 0.397 188 Y N 1.050 121.219 120.300 -0.218 0.000 2.519 188 Y HA 0.163 4.748 4.550 0.057 0.000 0.324 188 Y C 0.877 176.777 175.900 0.001 0.000 1.214 188 Y CA -1.022 56.973 58.100 -0.174 0.000 1.260 188 Y CB 0.760 38.938 38.460 -0.469 0.000 1.311 188 Y HN 0.420 nan 8.280 nan 0.000 0.505 189 N N 0.630 119.477 118.700 0.245 0.000 2.492 189 N HA 0.017 4.790 4.740 0.055 0.000 0.262 189 N C 0.497 176.185 175.510 0.298 0.000 1.202 189 N CA 0.189 53.364 53.050 0.208 0.000 0.926 189 N CB 1.439 40.025 38.487 0.164 0.000 1.078 189 N HN 0.628 nan 8.380 nan 0.000 0.454 190 V N 1.568 121.604 119.914 0.204 0.000 3.649 190 V HA 0.289 4.442 4.120 0.055 0.000 0.275 190 V C 0.874 177.000 176.094 0.054 0.000 1.281 190 V CA 0.404 62.790 62.300 0.144 0.000 1.143 190 V CB -0.404 31.473 31.823 0.089 0.000 0.892 190 V HN 0.439 nan 8.190 nan 0.000 0.441 191 R N 1.640 122.183 120.500 0.071 0.000 4.680 191 R HA 0.471 4.844 4.340 0.055 0.000 0.222 191 R C -0.195 176.133 176.300 0.047 0.000 1.803 191 R CA 0.144 56.271 56.100 0.045 0.000 1.560 191 R CB 0.546 30.877 30.300 0.052 0.000 1.412 191 R HN 0.670 nan 8.270 nan 0.000 0.815 192 V N -3.075 116.851 119.914 0.020 0.000 3.155 192 V HA 0.957 5.111 4.120 0.055 0.000 0.313 192 V C 0.280 176.363 176.094 -0.018 0.000 1.162 192 V CA -0.782 61.522 62.300 0.006 0.000 1.048 192 V CB 1.508 33.339 31.823 0.014 0.000 1.092 192 V HN 0.503 nan 8.190 nan 0.000 0.447 193 A N 0.800 123.609 122.820 -0.017 0.000 6.848 193 A HA 0.029 4.383 4.320 0.055 0.000 0.247 193 A C 0.215 177.809 177.584 0.016 0.000 2.199 193 A CA 0.591 52.629 52.037 0.002 0.000 0.681 193 A CB -2.304 16.714 19.000 0.030 0.000 1.069 193 A HN 2.126 nan 8.150 nan 0.000 0.381 194 S N -0.690 115.040 115.700 0.052 0.000 2.549 194 S HA 0.562 5.065 4.470 0.055 0.000 0.297 194 S C 1.257 175.894 174.600 0.061 0.000 1.115 194 S CA 0.069 58.289 58.200 0.034 0.000 1.059 194 S CB 1.683 64.879 63.200 -0.006 0.000 1.046 194 S HN 0.901 nan 8.310 nan 0.000 0.506 195 R N 0.855 121.292 120.500 -0.105 0.000 2.159 195 R HA -0.229 4.145 4.340 0.055 0.000 0.249 195 R C 1.010 177.291 176.300 -0.032 0.000 1.136 195 R CA 2.191 58.206 56.100 -0.142 0.000 0.951 195 R CB -0.472 29.645 30.300 -0.305 0.000 0.876 195 R HN 0.738 nan 8.270 nan 0.000 0.440 196 Y N -1.399 118.934 120.300 0.054 0.000 2.574 196 Y HA -0.061 4.521 4.550 0.054 0.000 0.294 196 Y C 1.009 176.626 175.900 -0.471 0.000 1.142 196 Y CA 0.534 58.503 58.100 -0.218 0.000 1.314 196 Y CB -0.038 38.165 38.460 -0.428 0.000 0.991 196 Y HN 0.083 nan 8.280 nan 0.000 0.555 197 F N -0.680 119.453 119.950 0.306 0.000 2.688 197 F HA 0.269 4.828 4.527 0.053 0.000 0.310 197 F C 0.566 176.536 175.800 0.285 0.000 1.098 197 F CA -0.936 57.237 58.000 0.288 0.000 1.228 197 F CB 0.084 39.174 39.000 0.150 0.000 1.042 197 F HN -0.352 nan 8.300 nan 0.000 0.557 198 K N 1.380 121.946 120.400 0.277 0.000 2.339 198 K HA 0.368 4.721 4.320 0.055 0.000 0.286 198 K C 0.783 177.333 176.600 -0.084 0.000 1.050 198 K CA -0.244 56.095 56.287 0.088 0.000 0.956 198 K CB 0.764 33.263 32.500 -0.002 0.000 0.990 198 K HN 0.227 nan 8.250 nan 0.000 0.475 199 G N 3.330 111.939 108.800 -0.317 0.000 2.572 199 G HA2 0.101 4.094 3.960 0.055 0.000 0.261 199 G HA3 0.101 4.094 3.960 0.055 0.000 0.261 199 G C -1.749 172.735 174.900 -0.693 0.000 1.197 199 G CA -1.362 43.160 45.100 -0.963 0.000 0.870 199 G HN 0.342 nan 8.290 nan 0.000 0.548 200 P HA -0.167 nan 4.420 nan 0.000 0.216 200 P C 1.939 179.125 177.300 -0.191 0.000 1.153 200 P CA 1.618 64.461 63.100 -0.428 0.000 0.858 200 P CB 0.137 31.589 31.700 -0.413 0.000 0.789 201 E N 0.457 120.542 120.200 -0.192 0.000 2.114 201 E HA -0.208 4.175 4.350 0.055 0.000 0.199 201 E C 1.881 178.405 176.600 -0.127 0.000 1.008 201 E CA 1.485 57.823 56.400 -0.103 0.000 0.810 201 E CB -1.450 28.123 29.700 -0.212 0.000 0.739 201 E HN 0.294 nan 8.360 nan 0.000 0.456 202 L N 0.185 121.280 121.223 -0.214 0.000 2.179 202 L HA -0.007 4.367 4.340 0.055 0.000 0.208 202 L C 2.714 179.534 176.870 -0.084 0.000 1.096 202 L CA 0.537 55.278 54.840 -0.165 0.000 0.779 202 L CB -0.306 41.621 42.059 -0.220 0.000 0.922 202 L HN 0.060 nan 8.230 nan 0.000 0.443 203 L N -0.201 120.966 121.223 -0.094 0.000 2.492 203 L HA -0.031 4.342 4.340 0.055 0.000 0.223 203 L C 1.853 178.724 176.870 0.003 0.000 1.132 203 L CA 0.314 55.131 54.840 -0.038 0.000 0.850 203 L CB -0.072 41.953 42.059 -0.057 0.000 0.966 203 L HN 0.234 nan 8.230 nan 0.000 0.454 204 V N -5.591 114.322 119.914 -0.002 0.000 3.427 204 V HA 0.251 4.404 4.120 0.055 0.000 0.305 204 V C 0.213 176.312 176.094 0.008 0.000 1.412 204 V CA -0.278 62.031 62.300 0.014 0.000 1.086 204 V CB 0.070 31.912 31.823 0.031 0.000 0.964 204 V HN 0.325 nan 8.190 nan 0.000 0.439 205 D N 0.453 120.860 120.400 0.012 0.000 2.835 205 D HA -0.171 4.502 4.640 0.055 0.000 0.230 205 D C -0.126 176.187 176.300 0.023 0.000 1.130 205 D CA 1.084 55.099 54.000 0.024 0.000 0.738 205 D CB -0.967 39.848 40.800 0.025 0.000 1.090 205 D HN 0.629 nan 8.370 nan 0.000 0.433 206 L N 1.109 122.341 121.223 0.014 0.000 2.282 206 L HA 0.151 4.525 4.340 0.055 0.000 0.287 206 L C 1.581 178.508 176.870 0.094 0.000 1.075 206 L CA -0.117 54.724 54.840 0.002 0.000 0.839 206 L CB 0.526 42.537 42.059 -0.080 0.000 1.219 206 L HN -0.036 nan 8.230 nan 0.000 0.434 207 Q N 1.243 121.096 119.800 0.089 0.000 2.354 207 Q HA -0.022 4.352 4.340 0.055 0.000 0.203 207 Q C -0.111 175.914 176.000 0.042 0.000 0.933 207 Q CA 0.501 56.383 55.803 0.130 0.000 0.901 207 Q CB 0.332 29.099 28.738 0.048 0.000 1.007 207 Q HN 0.758 nan 8.270 nan 0.000 0.495 208 D N 0.490 120.902 120.400 0.019 0.000 3.057 208 D HA -0.009 4.664 4.640 0.055 0.000 0.246 208 D C -0.126 176.192 176.300 0.029 0.000 1.238 208 D CA -0.405 53.599 54.000 0.008 0.000 0.949 208 D CB -0.823 39.989 40.800 0.021 0.000 1.086 208 D HN 0.172 nan 8.370 nan 0.000 0.487 209 Y N -0.099 120.204 120.300 0.005 0.000 2.282 209 Y HA 0.529 5.111 4.550 0.053 0.000 0.335 209 Y C 0.192 176.034 175.900 -0.096 0.000 1.335 209 Y CA -0.981 57.020 58.100 -0.165 0.000 1.529 209 Y CB 0.462 38.790 38.460 -0.221 0.000 1.429 209 Y HN 0.118 nan 8.280 nan 0.000 0.563 210 D N -2.881 117.531 120.400 0.020 0.000 3.009 210 D HA 0.171 4.844 4.640 0.055 0.000 0.318 210 D C 0.050 176.166 176.300 -0.307 0.000 1.273 210 D CA -0.781 53.008 54.000 -0.351 0.000 1.001 210 D CB -0.022 40.399 40.800 -0.632 0.000 1.411 210 D HN 0.390 nan 8.370 nan 0.000 0.577 211 Y N 0.204 120.280 120.300 -0.373 0.000 2.283 211 Y HA -0.140 4.447 4.550 0.062 0.000 0.285 211 Y C 2.591 178.303 175.900 -0.313 0.000 1.176 211 Y CA 1.443 59.234 58.100 -0.515 0.000 1.229 211 Y CB -1.080 36.833 38.460 -0.913 0.000 0.975 211 Y HN 0.422 nan 8.280 nan 0.000 0.537 212 S N -0.089 115.612 115.700 0.001 0.000 2.442 212 S HA -0.201 4.302 4.470 0.055 0.000 0.236 212 S C 1.959 176.625 174.600 0.110 0.000 1.007 212 S CA 1.017 59.269 58.200 0.087 0.000 0.965 212 S CB -0.884 62.404 63.200 0.146 0.000 0.773 212 S HN 0.435 nan 8.310 nan 0.000 0.504 213 L N 2.733 123.986 121.223 0.051 0.000 2.013 213 L HA -0.152 4.221 4.340 0.055 0.000 0.212 213 L C 1.590 178.534 176.870 0.123 0.000 1.073 213 L CA 2.206 57.063 54.840 0.027 0.000 0.753 213 L CB -0.996 40.989 42.059 -0.124 0.000 0.890 213 L HN 0.110 nan 8.230 nan 0.000 0.432 214 D N -0.868 119.614 120.400 0.136 0.000 2.218 214 D HA -0.162 4.511 4.640 0.055 0.000 0.204 214 D C 2.125 178.515 176.300 0.150 0.000 0.976 214 D CA 1.138 55.237 54.000 0.165 0.000 0.853 214 D CB -0.072 40.890 40.800 0.270 0.000 0.939 214 D HN 0.378 nan 8.370 nan 0.000 0.481 215 M N -0.867 118.833 119.600 0.166 0.000 2.288 215 M HA -0.065 4.448 4.480 0.055 0.000 0.266 215 M C 2.066 178.413 176.300 0.078 0.000 1.072 215 M CA 0.504 55.865 55.300 0.103 0.000 1.132 215 M CB -0.986 31.675 32.600 0.102 0.000 1.386 215 M HN 0.279 nan 8.290 nan 0.000 0.432 216 W N 1.539 122.846 121.300 0.011 0.000 2.355 216 W HA -0.158 4.535 4.660 0.054 0.000 0.309 216 W C 1.960 178.521 176.519 0.071 0.000 1.206 216 W CA 1.841 59.197 57.345 0.019 0.000 1.284 216 W CB -0.479 28.984 29.460 0.006 0.000 1.145 216 W HN 0.200 nan 8.180 nan 0.000 0.502 217 S N 1.572 117.437 115.700 0.274 0.000 2.359 217 S HA -0.260 4.243 4.470 0.055 0.000 0.224 217 S C 1.786 176.448 174.600 0.104 0.000 1.035 217 S CA 1.688 60.044 58.200 0.259 0.000 1.018 217 S CB -1.060 62.271 63.200 0.219 0.000 0.876 217 S HN 0.310 nan 8.310 nan 0.000 0.448 218 L N 2.313 123.543 121.223 0.011 0.000 2.013 218 L HA -0.065 4.309 4.340 0.055 0.000 0.212 218 L C 2.276 179.097 176.870 -0.082 0.000 1.073 218 L CA 2.164 56.980 54.840 -0.040 0.000 0.753 218 L CB -1.326 40.698 42.059 -0.058 0.000 0.890 218 L HN 0.305 nan 8.230 nan 0.000 0.432 219 G N -1.177 107.497 108.800 -0.210 0.000 2.469 219 G HA2 -0.315 3.678 3.960 0.055 0.000 0.219 219 G HA3 -0.315 3.678 3.960 0.055 0.000 0.219 219 G C 1.585 176.299 174.900 -0.309 0.000 1.150 219 G CA 1.126 46.021 45.100 -0.342 0.000 0.763 219 G HN 0.568 nan 8.290 nan 0.000 0.561 220 C N 0.071 119.213 119.300 -0.264 0.000 2.432 220 C HA 0.036 4.529 4.460 0.055 0.000 0.277 220 C C 2.912 177.913 174.990 0.019 0.000 1.249 220 C CA 1.048 59.986 59.018 -0.132 0.000 1.725 220 C CB -0.851 26.927 27.740 0.063 0.000 2.028 220 C HN 0.483 nan 8.230 nan 0.000 0.477 221 M N -0.572 119.139 119.600 0.185 0.000 2.065 221 M HA -0.156 4.357 4.480 0.055 0.000 0.259 221 M C 2.127 178.463 176.300 0.061 0.000 1.069 221 M CA 1.989 57.407 55.300 0.196 0.000 1.110 221 M CB -0.556 32.106 32.600 0.105 0.000 1.328 221 M HN 0.450 nan 8.290 nan 0.000 0.405 222 F N 0.955 120.810 119.950 -0.158 0.000 2.069 222 F HA -0.225 4.345 4.527 0.073 0.000 0.298 222 F C 2.365 177.974 175.800 -0.318 0.000 1.113 222 F CA 1.702 59.567 58.000 -0.224 0.000 1.214 222 F CB -0.796 38.048 39.000 -0.260 0.000 0.978 222 F HN 0.123 nan 8.300 nan 0.000 0.474 223 A N 0.270 122.797 122.820 -0.489 0.000 1.917 223 A HA -0.127 4.226 4.320 0.055 0.000 0.219 223 A C 2.548 179.864 177.584 -0.446 0.000 1.182 223 A CA 1.916 53.511 52.037 -0.737 0.000 0.633 223 A CB -1.853 16.379 19.000 -1.280 0.000 0.819 223 A HN 0.536 nan 8.150 nan 0.000 0.448 224 G N -0.715 107.944 108.800 -0.234 0.000 2.440 224 G HA2 -0.249 3.745 3.960 0.055 0.000 0.218 224 G HA3 -0.249 3.745 3.960 0.055 0.000 0.218 224 G C 1.642 176.519 174.900 -0.039 0.000 1.154 224 G CA 1.361 46.455 45.100 -0.010 0.000 0.767 224 G HN 0.509 nan 8.290 nan 0.000 0.552 225 M N 0.392 119.892 119.600 -0.166 0.000 2.123 225 M HA 0.136 4.649 4.480 0.055 0.000 0.263 225 M C 2.582 178.685 176.300 -0.328 0.000 1.069 225 M CA 1.162 56.328 55.300 -0.223 0.000 1.133 225 M CB -0.308 32.110 32.600 -0.304 0.000 1.356 225 M HN 0.422 nan 8.290 nan 0.000 0.415 226 I N -3.039 117.176 120.570 -0.591 0.000 2.928 226 I HA -0.070 4.133 4.170 0.055 0.000 0.266 226 I C 1.171 176.909 176.117 -0.632 0.000 1.234 226 I CA 1.231 62.107 61.300 -0.707 0.000 1.483 226 I CB -0.267 37.078 38.000 -1.090 0.000 1.097 226 I HN 0.057 nan 8.210 nan 0.000 0.455 227 F N 1.616 121.391 119.950 -0.293 0.000 2.721 227 F HA 0.384 4.944 4.527 0.055 0.000 0.301 227 F C 0.753 176.524 175.800 -0.049 0.000 1.096 227 F CA -0.475 57.449 58.000 -0.127 0.000 1.308 227 F CB 0.024 38.988 39.000 -0.059 0.000 1.086 227 F HN -0.067 nan 8.300 nan 0.000 0.587 228 R N 1.122 121.663 120.500 0.069 0.000 3.188 228 R HA -0.245 4.128 4.340 0.055 0.000 0.247 228 R C -0.089 176.271 176.300 0.101 0.000 0.918 228 R CA 0.497 56.643 56.100 0.077 0.000 0.629 228 R CB -1.771 28.568 30.300 0.064 0.000 1.087 228 R HN 0.281 nan 8.270 nan 0.000 0.462 229 K N 1.166 121.635 120.400 0.116 0.000 2.752 229 K HA 0.126 4.480 4.320 0.055 0.000 0.199 229 K C -0.911 175.702 176.600 0.022 0.000 1.069 229 K CA -0.391 55.934 56.287 0.062 0.000 1.033 229 K CB 0.917 33.477 32.500 0.100 0.000 1.229 229 K HN 0.042 nan 8.250 nan 0.000 0.572 230 E N 4.227 124.424 120.200 -0.005 0.000 2.113 230 E HA 0.302 4.686 4.350 0.055 0.000 0.273 230 E C -2.150 174.360 176.600 -0.150 0.000 0.924 230 E CA -1.767 54.636 56.400 0.005 0.000 0.764 230 E CB 1.512 31.289 29.700 0.129 0.000 1.104 230 E HN 0.509 nan 8.360 nan 0.000 0.406 231 P HA 0.177 nan 4.420 nan 0.000 0.279 231 P C 0.553 177.725 177.300 -0.213 0.000 1.276 231 P CA -0.469 62.510 63.100 -0.202 0.000 0.801 231 P CB 0.763 32.213 31.700 -0.417 0.000 1.127 232 F N -0.157 119.585 119.950 -0.347 0.000 2.149 232 F HA 0.154 4.717 4.527 0.060 0.000 0.294 232 F C 0.681 176.166 175.800 -0.526 0.000 1.095 232 F CA 0.679 58.373 58.000 -0.510 0.000 1.276 232 F CB -0.152 38.422 39.000 -0.709 0.000 1.023 232 F HN 0.003 nan 8.300 nan 0.000 0.480 233 F N 0.674 120.532 119.950 -0.153 0.000 2.313 233 F HA 0.193 4.752 4.527 0.053 0.000 0.369 233 F C -0.721 175.021 175.800 -0.096 0.000 1.109 233 F CA -1.020 56.896 58.000 -0.141 0.000 1.132 233 F CB -0.133 38.889 39.000 0.037 0.000 1.291 233 F HN -0.136 nan 8.300 nan 0.000 0.496 234 Y N 3.253 123.454 120.300 -0.164 0.000 2.802 234 Y HA 0.595 5.178 4.550 0.055 0.000 0.330 234 Y C 0.323 176.144 175.900 -0.132 0.000 1.193 234 Y CA -1.467 56.467 58.100 -0.277 0.000 1.427 234 Y CB 0.229 38.494 38.460 -0.325 0.000 1.357 234 Y HN 0.541 nan 8.280 nan 0.000 0.501 235 G N 2.715 111.511 108.800 -0.008 0.000 2.412 235 G HA2 0.188 4.181 3.960 0.055 0.000 0.318 235 G HA3 0.188 4.181 3.960 0.055 0.000 0.318 235 G C 0.190 175.021 174.900 -0.115 0.000 1.146 235 G CA -0.312 44.709 45.100 -0.132 0.000 0.882 235 G HN 0.670 nan 8.290 nan 0.000 0.501 236 H N 0.110 119.117 119.070 -0.106 0.000 2.370 236 H HA 0.085 4.674 4.556 0.056 0.000 0.304 236 H C 0.603 175.914 175.328 -0.029 0.000 1.055 236 H CA 1.280 57.274 56.048 -0.089 0.000 1.373 236 H CB 0.526 30.225 29.762 -0.105 0.000 1.423 236 H HN 0.689 nan 8.280 nan 0.000 0.533 237 D N -1.211 119.250 120.400 0.101 0.000 2.585 237 D HA 0.061 4.735 4.640 0.055 0.000 0.254 237 D C 0.844 177.153 176.300 0.015 0.000 1.067 237 D CA -0.700 53.319 54.000 0.031 0.000 1.090 237 D CB 0.360 41.159 40.800 -0.001 0.000 1.408 237 D HN -0.265 nan 8.370 nan 0.000 0.554 238 N N -0.574 118.107 118.700 -0.032 0.000 2.094 238 N HA -0.171 4.602 4.740 0.055 0.000 0.191 238 N C 1.414 176.969 175.510 0.075 0.000 1.023 238 N CA 1.263 54.305 53.050 -0.013 0.000 0.857 238 N CB -0.562 37.890 38.487 -0.058 0.000 1.013 238 N HN 0.448 nan 8.380 nan 0.000 0.426 239 H N 0.332 119.400 119.070 -0.004 0.000 2.321 239 H HA -0.063 4.526 4.556 0.055 0.000 0.300 239 H C 1.574 176.895 175.328 -0.012 0.000 1.087 239 H CA 1.148 57.193 56.048 -0.006 0.000 1.319 239 H CB -0.682 29.081 29.762 0.001 0.000 1.379 239 H HN 0.266 nan 8.280 nan 0.000 0.501 240 D N 0.057 120.532 120.400 0.125 0.000 2.178 240 D HA -0.145 4.529 4.640 0.055 0.000 0.201 240 D C 2.256 178.557 176.300 0.001 0.000 0.980 240 D CA 0.905 54.926 54.000 0.036 0.000 0.842 240 D CB 0.089 40.892 40.800 0.005 0.000 0.948 240 D HN 0.177 nan 8.370 nan 0.000 0.472 241 Q N -0.254 119.560 119.800 0.024 0.000 2.096 241 Q HA -0.111 4.262 4.340 0.055 0.000 0.204 241 Q C 1.994 177.982 176.000 -0.021 0.000 0.982 241 Q CA 1.098 56.914 55.803 0.021 0.000 0.850 241 Q CB -0.610 28.152 28.738 0.041 0.000 0.901 241 Q HN 0.380 nan 8.270 nan 0.000 0.422 242 L N -0.705 120.512 121.223 -0.009 0.000 2.046 242 L HA -0.101 4.273 4.340 0.055 0.000 0.208 242 L C 2.104 178.957 176.870 -0.029 0.000 1.077 242 L CA 1.418 56.242 54.840 -0.027 0.000 0.747 242 L CB -0.665 41.392 42.059 -0.004 0.000 0.896 242 L HN 0.155 nan 8.230 nan 0.000 0.432 243 V N -0.415 119.486 119.914 -0.022 0.000 2.343 243 V HA -0.264 3.889 4.120 0.055 0.000 0.247 243 V C 2.674 178.720 176.094 -0.080 0.000 1.051 243 V CA 1.569 63.845 62.300 -0.039 0.000 1.036 243 V CB -0.717 31.090 31.823 -0.027 0.000 0.654 243 V HN 0.376 nan 8.190 nan 0.000 0.451 244 K N -0.061 120.300 120.400 -0.065 0.000 2.097 244 K HA -0.011 4.342 4.320 0.055 0.000 0.206 244 K C 1.914 178.494 176.600 -0.033 0.000 1.049 244 K CA 1.404 57.669 56.287 -0.037 0.000 0.933 244 K CB -0.638 31.870 32.500 0.014 0.000 0.717 244 K HN 0.435 nan 8.250 nan 0.000 0.442 245 I N 0.632 121.085 120.570 -0.194 0.000 2.202 245 I HA -0.255 3.948 4.170 0.055 0.000 0.242 245 I C 2.259 178.336 176.117 -0.067 0.000 1.091 245 I CA 1.249 62.320 61.300 -0.382 0.000 1.368 245 I CB -0.351 37.415 38.000 -0.391 0.000 1.058 245 I HN 0.033 nan 8.210 nan 0.000 0.410 246 A N 0.541 123.368 122.820 0.011 0.000 1.972 246 A HA -0.215 4.138 4.320 0.055 0.000 0.219 246 A C 2.227 179.810 177.584 -0.001 0.000 1.169 246 A CA 1.522 53.618 52.037 0.099 0.000 0.635 246 A CB -0.463 18.591 19.000 0.090 0.000 0.810 246 A HN 0.330 nan 8.150 nan 0.000 0.446 247 K N -0.696 119.611 120.400 -0.155 0.000 2.442 247 K HA 0.035 4.388 4.320 0.055 0.000 0.198 247 K C 1.382 177.959 176.600 -0.039 0.000 1.042 247 K CA 0.987 57.117 56.287 -0.263 0.000 0.958 247 K CB 0.000 32.305 32.500 -0.325 0.000 0.766 247 K HN 0.393 nan 8.250 nan 0.000 0.474 248 V N 0.314 120.261 119.914 0.055 0.000 2.721 248 V HA -0.046 4.107 4.120 0.055 0.000 0.236 248 V C 1.794 177.885 176.094 -0.005 0.000 1.116 248 V CA 0.583 62.947 62.300 0.105 0.000 1.148 248 V CB -0.062 31.941 31.823 0.300 0.000 0.886 248 V HN 0.175 nan 8.190 nan 0.000 0.490 249 L N 0.545 121.777 121.223 0.016 0.000 2.376 249 L HA 0.318 4.691 4.340 0.055 0.000 0.219 249 L C 1.116 178.043 176.870 0.094 0.000 1.133 249 L CA 1.050 55.866 54.840 -0.039 0.000 0.816 249 L CB -0.743 41.178 42.059 -0.230 0.000 0.933 249 L HN 0.610 nan 8.230 nan 0.000 0.449 250 G N -0.238 108.654 108.800 0.154 0.000 2.690 250 G HA2 -0.231 3.762 3.960 0.055 0.000 0.686 250 G HA3 -0.231 3.762 3.960 0.055 0.000 0.686 250 G C 0.491 175.528 174.900 0.229 0.000 1.277 250 G CA -0.165 45.039 45.100 0.173 0.000 0.799 250 G HN 0.168 nan 8.290 nan 0.000 0.613 251 T N -2.284 112.363 114.554 0.155 0.000 3.054 251 T HA 0.099 4.482 4.350 0.055 0.000 0.259 251 T C 1.501 176.218 174.700 0.029 0.000 1.092 251 T CA 1.742 63.892 62.100 0.084 0.000 1.121 251 T CB 0.079 68.992 68.868 0.076 0.000 0.912 251 T HN 0.438 nan 8.240 nan 0.000 0.489 252 D N 2.121 122.555 120.400 0.056 0.000 2.097 252 D HA -0.010 4.663 4.640 0.055 0.000 0.195 252 D C 2.414 178.741 176.300 0.046 0.000 0.989 252 D CA 1.562 55.587 54.000 0.041 0.000 0.827 252 D CB -0.850 39.980 40.800 0.050 0.000 0.966 252 D HN 0.561 nan 8.370 nan 0.000 0.456 253 G N 0.797 109.666 108.800 0.115 0.000 2.422 253 G HA2 -0.196 3.797 3.960 0.055 0.000 0.218 253 G HA3 -0.196 3.797 3.960 0.055 0.000 0.218 253 G C 1.620 176.474 174.900 -0.076 0.000 1.140 253 G CA 0.513 45.716 45.100 0.172 0.000 0.775 253 G HN 0.236 nan 8.290 nan 0.000 0.545 254 L N 1.003 121.955 121.223 -0.451 0.000 2.027 254 L HA 0.083 4.457 4.340 0.055 0.000 0.206 254 L C 2.129 178.875 176.870 -0.206 0.000 1.074 254 L CA 1.754 56.127 54.840 -0.780 0.000 0.745 254 L CB -0.593 41.064 42.059 -0.671 0.000 0.898 254 L HN 0.035 nan 8.230 nan 0.000 0.433 255 N N -0.631 118.002 118.700 -0.111 0.000 2.309 255 N HA -0.100 4.673 4.740 0.055 0.000 0.182 255 N C 1.848 177.352 175.510 -0.009 0.000 1.018 255 N CA 1.437 54.459 53.050 -0.046 0.000 0.876 255 N CB -0.232 38.234 38.487 -0.035 0.000 0.972 255 N HN 0.286 nan 8.380 nan 0.000 0.434 256 V N 0.565 120.490 119.914 0.019 0.000 2.427 256 V HA -0.221 3.932 4.120 0.055 0.000 0.248 256 V C 2.027 178.178 176.094 0.094 0.000 1.051 256 V CA 1.284 63.612 62.300 0.048 0.000 1.048 256 V CB -0.682 31.185 31.823 0.074 0.000 0.666 256 V HN 0.269 nan 8.190 nan 0.000 0.456 257 Y N 0.783 121.076 120.300 -0.012 0.000 2.163 257 Y HA -0.178 4.405 4.550 0.056 0.000 0.288 257 Y C 2.174 178.149 175.900 0.125 0.000 1.136 257 Y CA 1.538 59.687 58.100 0.082 0.000 1.147 257 Y CB -0.403 38.077 38.460 0.033 0.000 0.987 257 Y HN 0.146 nan 8.280 nan 0.000 0.509 258 L N 0.258 121.424 121.223 -0.095 0.000 2.079 258 L HA -0.266 4.108 4.340 0.055 0.000 0.210 258 L C 2.082 178.886 176.870 -0.109 0.000 1.081 258 L CA 1.520 56.259 54.840 -0.169 0.000 0.752 258 L CB -0.679 41.329 42.059 -0.086 0.000 0.896 258 L HN 0.289 nan 8.230 nan 0.000 0.433 259 N N 0.261 118.916 118.700 -0.076 0.000 2.300 259 N HA -0.155 4.619 4.740 0.055 0.000 0.179 259 N C 1.765 177.208 175.510 -0.111 0.000 1.016 259 N CA 0.926 53.933 53.050 -0.072 0.000 0.876 259 N CB -0.079 38.377 38.487 -0.051 0.000 0.979 259 N HN 0.354 nan 8.380 nan 0.000 0.432 260 K N 0.316 120.620 120.400 -0.160 0.000 2.057 260 K HA -0.126 4.228 4.320 0.055 0.000 0.207 260 K C 0.744 177.066 176.600 -0.462 0.000 1.049 260 K CA 1.318 57.410 56.287 -0.325 0.000 0.931 260 K CB -0.099 32.154 32.500 -0.412 0.000 0.714 260 K HN 0.155 nan 8.250 nan 0.000 0.440 261 Y N 0.578 120.787 120.300 -0.153 0.000 2.485 261 Y HA 0.311 4.893 4.550 0.053 0.000 0.260 261 Y C -0.344 175.490 175.900 -0.109 0.000 1.173 261 Y CA -0.262 57.762 58.100 -0.127 0.000 1.252 261 Y CB 0.422 38.776 38.460 -0.176 0.000 1.123 261 Y HN -0.014 nan 8.280 nan 0.000 0.524 262 R N 0.191 120.677 120.500 -0.022 0.000 3.267 262 R HA -0.193 4.180 4.340 0.055 0.000 0.254 262 R C -1.267 175.023 176.300 -0.017 0.000 0.993 262 R CA 0.369 56.455 56.100 -0.024 0.000 0.670 262 R CB -2.624 27.668 30.300 -0.013 0.000 1.125 262 R HN 0.242 nan 8.270 nan 0.000 0.434 263 I N 0.812 121.359 120.570 -0.039 0.000 2.404 263 I HA 0.190 4.393 4.170 0.055 0.000 0.293 263 I C 0.563 176.655 176.117 -0.041 0.000 0.992 263 I CA -0.293 60.982 61.300 -0.042 0.000 1.149 263 I CB 1.624 39.579 38.000 -0.074 0.000 1.315 263 I HN 0.037 nan 8.210 nan 0.000 0.446 264 E N 6.606 126.788 120.200 -0.029 0.000 2.134 264 E HA 0.423 4.806 4.350 0.055 0.000 0.278 264 E C -0.922 175.662 176.600 -0.027 0.000 0.959 264 E CA -0.701 55.682 56.400 -0.028 0.000 0.783 264 E CB 1.781 31.468 29.700 -0.022 0.000 1.095 264 E HN 0.435 nan 8.360 nan 0.000 0.399 265 L N 2.595 123.797 121.223 -0.034 0.000 2.426 265 L HA 0.045 4.418 4.340 0.055 0.000 0.271 265 L C 0.596 177.443 176.870 -0.039 0.000 1.169 265 L CA -0.352 54.465 54.840 -0.039 0.000 0.836 265 L CB 0.221 42.250 42.059 -0.051 0.000 1.112 265 L HN 0.566 nan 8.230 nan 0.000 0.465 266 D N 3.697 124.072 120.400 -0.041 0.000 2.424 266 D HA 0.062 4.735 4.640 0.055 0.000 0.244 266 D C -1.842 174.424 176.300 -0.057 0.000 1.134 266 D CA -1.304 52.675 54.000 -0.035 0.000 0.881 266 D CB 1.183 41.976 40.800 -0.012 0.000 1.191 266 D HN 0.144 nan 8.370 nan 0.000 0.445 267 P HA -0.267 nan 4.420 nan 0.000 0.217 267 P C 1.302 178.571 177.300 -0.052 0.000 1.158 267 P CA 1.618 64.695 63.100 -0.038 0.000 0.887 267 P CB 0.017 31.703 31.700 -0.023 0.000 0.792 268 Q N -1.001 118.768 119.800 -0.052 0.000 2.030 268 Q HA -0.210 4.163 4.340 0.055 0.000 0.204 268 Q C 2.022 177.944 176.000 -0.130 0.000 0.986 268 Q CA 1.455 57.221 55.803 -0.061 0.000 0.843 268 Q CB -0.736 27.987 28.738 -0.026 0.000 0.904 268 Q HN 0.079 nan 8.270 nan 0.000 0.420 269 L N 1.466 122.549 121.223 -0.234 0.000 2.017 269 L HA -0.204 4.169 4.340 0.055 0.000 0.208 269 L C 2.273 179.043 176.870 -0.165 0.000 1.073 269 L CA 2.468 57.104 54.840 -0.340 0.000 0.745 269 L CB -0.948 40.856 42.059 -0.426 0.000 0.894 269 L HN 0.370 nan 8.230 nan 0.000 0.432 270 E N -0.658 119.475 120.200 -0.112 0.000 2.097 270 E HA -0.277 4.106 4.350 0.055 0.000 0.196 270 E C 1.994 178.563 176.600 -0.051 0.000 1.000 270 E CA 1.574 57.933 56.400 -0.069 0.000 0.804 270 E CB -0.206 29.462 29.700 -0.054 0.000 0.740 270 E HN 0.585 nan 8.360 nan 0.000 0.454 271 A N 0.667 123.455 122.820 -0.052 0.000 1.929 271 A HA -0.089 4.264 4.320 0.055 0.000 0.216 271 A C 2.121 179.691 177.584 -0.022 0.000 1.176 271 A CA 0.822 52.839 52.037 -0.034 0.000 0.628 271 A CB -0.387 18.596 19.000 -0.029 0.000 0.816 271 A HN 0.325 nan 8.150 nan 0.000 0.444 272 L N -0.151 121.049 121.223 -0.037 0.000 2.017 272 L HA -0.128 4.245 4.340 0.055 0.000 0.208 272 L C 2.674 179.558 176.870 0.023 0.000 1.073 272 L CA 1.511 56.343 54.840 -0.013 0.000 0.745 272 L CB -1.307 40.725 42.059 -0.043 0.000 0.894 272 L HN 0.238 nan 8.230 nan 0.000 0.432 273 V N -0.502 119.417 119.914 0.009 0.000 2.255 273 V HA -0.083 4.071 4.120 0.055 0.000 0.247 273 V C 1.809 177.990 176.094 0.144 0.000 1.051 273 V CA 1.396 63.735 62.300 0.066 0.000 1.018 273 V CB -1.175 30.664 31.823 0.026 0.000 0.641 273 V HN 0.699 nan 8.190 nan 0.000 0.445 274 G N 0.151 108.975 108.800 0.040 0.000 2.539 274 G HA2 -0.235 3.758 3.960 0.055 0.000 0.256 274 G HA3 -0.235 3.758 3.960 0.055 0.000 0.256 274 G C -0.191 174.644 174.900 -0.108 0.000 1.233 274 G CA 0.112 45.184 45.100 -0.046 0.000 0.936 274 G HN 0.438 nan 8.290 nan 0.000 0.571 275 R N 0.817 121.120 120.500 -0.329 0.000 2.621 275 R HA 0.648 5.021 4.340 0.055 0.000 0.292 275 R C -0.856 175.090 176.300 -0.590 0.000 0.969 275 R CA -0.622 55.307 56.100 -0.284 0.000 0.887 275 R CB 1.757 31.948 30.300 -0.181 0.000 1.180 275 R HN 0.780 nan 8.270 nan 0.000 0.450 276 H N -0.233 118.841 119.070 0.005 0.000 3.038 276 H HA 0.156 4.745 4.556 0.055 0.000 0.362 276 H C -0.352 174.983 175.328 0.012 0.000 1.167 276 H CA -0.538 55.515 56.048 0.008 0.000 1.197 276 H CB 2.294 32.066 29.762 0.017 0.000 1.840 276 H HN 0.698 nan 8.280 nan 0.000 0.540 277 S N 2.071 117.841 115.700 0.118 0.000 2.601 277 S HA 0.291 4.794 4.470 0.055 0.000 0.271 277 S C 0.445 175.079 174.600 0.056 0.000 1.305 277 S CA -0.893 57.344 58.200 0.062 0.000 1.022 277 S CB 1.735 64.952 63.200 0.028 0.000 0.940 277 S HN 0.666 nan 8.310 nan 0.000 0.525 278 R N 1.398 121.914 120.500 0.026 0.000 2.537 278 R HA 0.156 4.529 4.340 0.055 0.000 0.280 278 R C -0.584 175.676 176.300 -0.066 0.000 1.058 278 R CA -0.051 56.038 56.100 -0.019 0.000 1.057 278 R CB 0.312 30.594 30.300 -0.030 0.000 0.973 278 R HN 0.524 nan 8.270 nan 0.000 0.438 279 K N 6.218 126.552 120.400 -0.110 0.000 2.263 279 K HA 0.302 4.655 4.320 0.055 0.000 0.272 279 K C -2.383 174.081 176.600 -0.228 0.000 1.033 279 K CA -2.282 53.919 56.287 -0.143 0.000 0.884 279 K CB 1.425 33.853 32.500 -0.120 0.000 1.107 279 K HN 0.538 nan 8.250 nan 0.000 0.460 280 P HA -0.024 nan 4.420 nan 0.000 0.264 280 P C 0.285 177.565 177.300 -0.035 0.000 1.183 280 P CA -0.005 63.011 63.100 -0.139 0.000 0.763 280 P CB 0.334 32.009 31.700 -0.041 0.000 0.807 281 W N 1.795 123.213 121.300 0.197 0.000 2.364 281 W HA -0.124 4.572 4.660 0.060 0.000 0.281 281 W C 1.915 178.650 176.519 0.360 0.000 1.219 281 W CA 0.128 57.676 57.345 0.339 0.000 1.220 281 W CB -0.732 28.905 29.460 0.295 0.000 1.127 281 W HN 0.351 nan 8.180 nan 0.000 0.556 282 L N 0.427 121.884 121.223 0.391 0.000 2.191 282 L HA -0.189 4.184 4.340 0.055 0.000 0.212 282 L C 2.241 179.197 176.870 0.144 0.000 1.103 282 L CA 1.190 56.191 54.840 0.269 0.000 0.769 282 L CB -0.620 41.535 42.059 0.160 0.000 0.908 282 L HN -0.011 nan 8.230 nan 0.000 0.438 283 K N -0.355 120.024 120.400 -0.035 0.000 2.360 283 K HA -0.117 4.236 4.320 0.055 0.000 0.201 283 K C 1.328 177.716 176.600 -0.354 0.000 1.046 283 K CA 1.047 57.183 56.287 -0.251 0.000 0.945 283 K CB -0.004 32.249 32.500 -0.411 0.000 0.750 283 K HN 0.213 nan 8.250 nan 0.000 0.464 284 F N 0.265 120.240 119.950 0.042 0.000 2.765 284 F HA 0.163 4.724 4.527 0.056 0.000 0.302 284 F C 1.008 176.950 175.800 0.236 0.000 1.111 284 F CA -0.100 57.885 58.000 -0.025 0.000 1.359 284 F CB -0.102 38.568 39.000 -0.551 0.000 1.097 284 F HN -0.049 nan 8.300 nan 0.000 0.577 285 M N 2.252 122.072 119.600 0.366 0.000 2.228 285 M HA 0.167 4.680 4.480 0.055 0.000 0.351 285 M C -0.512 175.897 176.300 0.182 0.000 1.233 285 M CA 0.157 55.637 55.300 0.299 0.000 1.129 285 M CB 0.467 33.189 32.600 0.202 0.000 1.604 285 M HN 0.341 nan 8.290 nan 0.000 0.457 286 N N 2.758 121.553 118.700 0.160 0.000 3.046 286 N HA 0.401 5.174 4.740 0.055 0.000 0.243 286 N C -0.323 175.245 175.510 0.097 0.000 1.452 286 N CA -0.228 52.888 53.050 0.111 0.000 0.882 286 N CB 0.563 39.115 38.487 0.108 0.000 1.425 286 N HN 0.506 nan 8.380 nan 0.000 0.517 287 A N -0.413 122.453 122.820 0.077 0.000 2.032 287 A HA -0.225 4.128 4.320 0.055 0.000 0.221 287 A C 1.490 179.129 177.584 0.093 0.000 1.165 287 A CA 2.207 54.288 52.037 0.073 0.000 0.645 287 A CB -0.894 18.137 19.000 0.051 0.000 0.807 287 A HN 0.776 nan 8.150 nan 0.000 0.453 288 D N -0.380 120.079 120.400 0.099 0.000 2.289 288 D HA -0.094 4.579 4.640 0.055 0.000 0.207 288 D C 1.365 177.760 176.300 0.159 0.000 0.966 288 D CA 1.331 55.403 54.000 0.119 0.000 0.868 288 D CB -0.145 40.711 40.800 0.093 0.000 0.943 288 D HN 0.657 nan 8.370 nan 0.000 0.514 289 N N -0.399 118.368 118.700 0.110 0.000 2.348 289 N HA -0.056 4.717 4.740 0.055 0.000 0.183 289 N C 1.605 177.080 175.510 -0.058 0.000 1.094 289 N CA 0.246 53.296 53.050 0.001 0.000 0.885 289 N CB -0.703 37.785 38.487 0.002 0.000 1.065 289 N HN 0.047 nan 8.380 nan 0.000 0.472 290 Q N 0.818 120.651 119.800 0.054 0.000 2.207 290 Q HA -0.364 4.010 4.340 0.055 0.000 0.215 290 Q C 1.552 177.576 176.000 0.041 0.000 1.006 290 Q CA 2.594 58.427 55.803 0.050 0.000 0.903 290 Q CB -0.507 28.284 28.738 0.088 0.000 0.947 290 Q HN 0.911 nan 8.270 nan 0.000 0.414 291 H N -1.874 117.188 119.070 -0.014 0.000 2.521 291 H HA -0.005 4.585 4.556 0.057 0.000 0.286 291 H C 1.386 176.696 175.328 -0.030 0.000 1.034 291 H CA 1.068 57.107 56.048 -0.015 0.000 1.278 291 H CB -0.088 29.671 29.762 -0.005 0.000 1.386 291 H HN 0.298 nan 8.280 nan 0.000 0.567 292 L N 0.729 121.679 121.223 -0.455 0.000 2.607 292 L HA 0.182 4.556 4.340 0.055 0.000 0.228 292 L C 0.105 176.810 176.870 -0.275 0.000 1.123 292 L CA -0.198 54.411 54.840 -0.385 0.000 0.890 292 L CB 0.875 42.632 42.059 -0.504 0.000 1.103 292 L HN 0.170 nan 8.230 nan 0.000 0.468 293 V N 0.307 120.089 119.914 -0.221 0.000 2.615 293 V HA 0.125 4.278 4.120 0.055 0.000 0.308 293 V C 0.808 176.838 176.094 -0.107 0.000 1.257 293 V CA -0.479 61.679 62.300 -0.236 0.000 1.454 293 V CB -0.270 31.413 31.823 -0.233 0.000 1.537 293 V HN 0.314 nan 8.190 nan 0.000 0.566 294 S N 1.842 117.516 115.700 -0.043 0.000 2.584 294 S HA 0.243 4.746 4.470 0.055 0.000 0.270 294 S C -1.505 173.106 174.600 0.019 0.000 1.346 294 S CA -0.785 57.425 58.200 0.015 0.000 1.018 294 S CB 0.621 63.858 63.200 0.062 0.000 0.899 294 S HN 0.317 nan 8.310 nan 0.000 0.542 295 P HA -0.085 nan 4.420 nan 0.000 0.219 295 P C 1.270 178.612 177.300 0.070 0.000 1.146 295 P CA 0.999 64.130 63.100 0.053 0.000 0.808 295 P CB 0.077 31.812 31.700 0.058 0.000 0.779 296 E N -0.633 119.633 120.200 0.110 0.000 2.152 296 E HA -0.049 4.334 4.350 0.055 0.000 0.192 296 E C 2.058 178.684 176.600 0.044 0.000 0.983 296 E CA 1.061 57.575 56.400 0.191 0.000 0.818 296 E CB -0.699 29.163 29.700 0.270 0.000 0.758 296 E HN 0.160 nan 8.360 nan 0.000 0.467 297 A N 1.609 124.415 122.820 -0.024 0.000 1.902 297 A HA -0.157 4.196 4.320 0.055 0.000 0.217 297 A C 2.165 179.597 177.584 -0.253 0.000 1.181 297 A CA 1.042 52.867 52.037 -0.354 0.000 0.623 297 A CB -0.365 18.516 19.000 -0.198 0.000 0.818 297 A HN 0.109 nan 8.150 nan 0.000 0.443 298 I N 0.088 120.550 120.570 -0.180 0.000 2.286 298 I HA -0.166 4.037 4.170 0.055 0.000 0.245 298 I C 2.120 178.137 176.117 -0.167 0.000 1.104 298 I CA 1.943 63.121 61.300 -0.203 0.000 1.397 298 I CB -1.408 36.569 38.000 -0.039 0.000 1.072 298 I HN 0.432 nan 8.210 nan 0.000 0.417 299 D N 0.701 121.078 120.400 -0.037 0.000 2.104 299 D HA -0.287 4.387 4.640 0.055 0.000 0.194 299 D C 2.199 178.470 176.300 -0.048 0.000 0.994 299 D CA 1.244 55.271 54.000 0.045 0.000 0.830 299 D CB -0.143 40.775 40.800 0.196 0.000 0.959 299 D HN 0.188 nan 8.370 nan 0.000 0.452 300 F N 0.594 120.260 119.950 -0.473 0.000 2.102 300 F HA -0.102 4.450 4.527 0.041 0.000 0.298 300 F C 1.926 177.432 175.800 -0.489 0.000 1.105 300 F CA 1.063 58.620 58.000 -0.739 0.000 1.239 300 F CB -0.801 37.493 39.000 -1.177 0.000 0.991 300 F HN 0.105 nan 8.300 nan 0.000 0.474 301 L N 0.890 121.772 121.223 -0.568 0.000 2.042 301 L HA -0.208 4.165 4.340 0.055 0.000 0.210 301 L C 1.971 178.460 176.870 -0.635 0.000 1.076 301 L CA 2.497 56.935 54.840 -0.669 0.000 0.749 301 L CB -1.341 40.300 42.059 -0.697 0.000 0.893 301 L HN 0.263 nan 8.230 nan 0.000 0.432 302 D N -0.753 119.362 120.400 -0.474 0.000 2.221 302 D HA -0.215 4.459 4.640 0.055 0.000 0.204 302 D C 1.895 178.171 176.300 -0.040 0.000 0.982 302 D CA 1.296 55.234 54.000 -0.104 0.000 0.857 302 D CB 0.043 40.919 40.800 0.126 0.000 0.934 302 D HN 0.367 nan 8.370 nan 0.000 0.475 303 K N -0.834 119.485 120.400 -0.136 0.000 2.426 303 K HA 0.138 4.492 4.320 0.055 0.000 0.193 303 K C 1.513 178.031 176.600 -0.137 0.000 1.028 303 K CA 0.102 56.345 56.287 -0.074 0.000 1.047 303 K CB 0.483 32.978 32.500 -0.009 0.000 0.821 303 K HN 0.240 nan 8.250 nan 0.000 0.513 304 L N -0.041 121.012 121.223 -0.284 0.000 2.269 304 L HA 0.115 4.489 4.340 0.055 0.000 0.200 304 L C 0.681 177.448 176.870 -0.172 0.000 1.069 304 L CA 0.219 54.886 54.840 -0.287 0.000 0.804 304 L CB 0.186 41.925 42.059 -0.534 0.000 0.987 304 L HN 0.055 nan 8.230 nan 0.000 0.468 305 L N 2.529 123.623 121.223 -0.215 0.000 2.399 305 L HA 0.225 4.599 4.340 0.055 0.000 0.257 305 L C -0.336 176.625 176.870 0.151 0.000 1.236 305 L CA -0.002 54.733 54.840 -0.175 0.000 1.144 305 L CB -0.362 41.543 42.059 -0.256 0.000 1.379 305 L HN 0.173 nan 8.230 nan 0.000 0.414 306 R N 0.741 121.391 120.500 0.250 0.000 2.670 306 R HA 0.236 4.610 4.340 0.055 0.000 0.289 306 R C 0.113 176.495 176.300 0.136 0.000 0.965 306 R CA -0.788 55.408 56.100 0.160 0.000 0.899 306 R CB 1.624 32.001 30.300 0.129 0.000 1.173 306 R HN 0.179 nan 8.270 nan 0.000 0.456 307 Y N 0.364 120.661 120.300 -0.005 0.000 2.097 307 Y HA -0.203 4.380 4.550 0.057 0.000 0.282 307 Y C 1.196 176.721 175.900 -0.626 0.000 1.152 307 Y CA 1.457 59.290 58.100 -0.445 0.000 1.136 307 Y CB -0.056 38.072 38.460 -0.554 0.000 0.975 307 Y HN 0.469 nan 8.280 nan 0.000 0.498 308 D N 0.223 120.566 120.400 -0.096 0.000 2.339 308 D HA -0.051 4.622 4.640 0.055 0.000 0.256 308 D C 1.236 177.577 176.300 0.068 0.000 1.214 308 D CA 0.054 54.114 54.000 0.101 0.000 0.877 308 D CB 0.237 41.189 40.800 0.254 0.000 1.111 308 D HN 0.459 nan 8.370 nan 0.000 0.478 309 H N 2.758 121.894 119.070 0.110 0.000 2.457 309 H HA -0.086 4.503 4.556 0.054 0.000 0.294 309 H C 0.916 176.312 175.328 0.113 0.000 1.064 309 H CA 0.725 56.822 56.048 0.082 0.000 1.330 309 H CB 0.037 29.821 29.762 0.036 0.000 1.395 309 H HN 0.527 nan 8.280 nan 0.000 0.541 310 Q N 0.597 120.274 119.800 -0.205 0.000 2.364 310 Q HA -0.056 4.317 4.340 0.055 0.000 0.207 310 Q C 1.460 177.479 176.000 0.032 0.000 0.970 310 Q CA 0.874 56.648 55.803 -0.047 0.000 0.888 310 Q CB 0.213 28.925 28.738 -0.044 0.000 0.951 310 Q HN 0.676 nan 8.270 nan 0.000 0.469 311 E N 0.025 120.256 120.200 0.053 0.000 2.447 311 E HA 0.031 4.414 4.350 0.055 0.000 0.195 311 E C -0.058 176.586 176.600 0.074 0.000 1.028 311 E CA -0.197 56.245 56.400 0.070 0.000 0.876 311 E CB 0.435 30.187 29.700 0.086 0.000 0.885 311 E HN 0.192 nan 8.360 nan 0.000 0.500 312 R N 1.027 121.578 120.500 0.085 0.000 2.694 312 R HA 0.150 4.523 4.340 0.055 0.000 0.268 312 R C 0.214 176.550 176.300 0.060 0.000 1.061 312 R CA -0.142 56.003 56.100 0.076 0.000 1.133 312 R CB 0.584 30.948 30.300 0.107 0.000 1.020 312 R HN 0.045 nan 8.270 nan 0.000 0.475 313 L N 1.647 122.893 121.223 0.038 0.000 2.461 313 L HA 0.041 4.414 4.340 0.055 0.000 0.272 313 L C 1.080 177.988 176.870 0.064 0.000 1.197 313 L CA 0.099 54.973 54.840 0.056 0.000 0.836 313 L CB 0.528 42.627 42.059 0.067 0.000 1.105 313 L HN 0.771 nan 8.230 nan 0.000 0.477 314 T N -0.652 113.941 114.554 0.065 0.000 2.899 314 T HA 0.371 4.754 4.350 0.055 0.000 0.284 314 T C 1.113 175.864 174.700 0.085 0.000 1.004 314 T CA -0.264 61.879 62.100 0.072 0.000 1.043 314 T CB 1.649 70.531 68.868 0.024 0.000 1.013 314 T HN 0.648 nan 8.240 nan 0.000 0.518 315 A N 1.223 124.113 122.820 0.116 0.000 1.917 315 A HA -0.046 4.307 4.320 0.055 0.000 0.219 315 A C 2.153 179.739 177.584 0.004 0.000 1.182 315 A CA 1.693 53.762 52.037 0.053 0.000 0.633 315 A CB -1.098 17.919 19.000 0.028 0.000 0.819 315 A HN 0.842 nan 8.150 nan 0.000 0.448 316 L N -0.143 121.098 121.223 0.029 0.000 2.042 316 L HA -0.195 4.178 4.340 0.055 0.000 0.210 316 L C 2.341 179.223 176.870 0.019 0.000 1.076 316 L CA 2.450 57.294 54.840 0.007 0.000 0.749 316 L CB -0.493 41.581 42.059 0.024 0.000 0.893 316 L HN 0.535 nan 8.230 nan 0.000 0.432 317 E N -0.810 119.418 120.200 0.046 0.000 2.051 317 E HA -0.228 4.155 4.350 0.055 0.000 0.192 317 E C 2.217 178.903 176.600 0.144 0.000 0.991 317 E CA 1.071 57.521 56.400 0.084 0.000 0.799 317 E CB -0.365 29.389 29.700 0.089 0.000 0.748 317 E HN 0.628 nan 8.360 nan 0.000 0.449 318 A N 1.253 124.171 122.820 0.163 0.000 1.927 318 A HA -0.260 4.093 4.320 0.055 0.000 0.220 318 A C 2.157 179.828 177.584 0.145 0.000 1.185 318 A CA 1.810 54.018 52.037 0.285 0.000 0.639 318 A CB -0.600 18.578 19.000 0.297 0.000 0.820 318 A HN 0.194 nan 8.150 nan 0.000 0.451 319 M N -0.365 119.196 119.600 -0.064 0.000 2.374 319 M HA -0.097 4.416 4.480 0.055 0.000 0.264 319 M C 1.906 178.273 176.300 0.113 0.000 1.067 319 M CA 1.674 56.847 55.300 -0.212 0.000 1.103 319 M CB -0.320 32.084 32.600 -0.328 0.000 1.402 319 M HN 0.702 nan 8.290 nan 0.000 0.444 320 T N -3.749 110.896 114.554 0.153 0.000 3.086 320 T HA 0.024 4.407 4.350 0.055 0.000 0.250 320 T C 0.593 175.413 174.700 0.201 0.000 1.074 320 T CA -0.333 61.864 62.100 0.162 0.000 0.988 320 T CB -0.340 68.584 68.868 0.093 0.000 0.988 320 T HN 0.287 nan 8.240 nan 0.000 0.530 321 H N 2.686 121.879 119.070 0.205 0.000 2.897 321 H HA 0.127 4.706 4.556 0.038 0.000 0.347 321 H C -1.824 173.566 175.328 0.102 0.000 1.068 321 H CA -1.283 54.856 56.048 0.152 0.000 1.426 321 H CB 1.593 31.435 29.762 0.133 0.000 1.410 321 H HN 0.006 nan 8.280 nan 0.000 0.597 322 P HA -0.187 nan 4.420 nan 0.000 0.218 322 P C 1.163 178.486 177.300 0.039 0.000 1.146 322 P CA 1.121 64.181 63.100 -0.066 0.000 0.813 322 P CB -0.271 31.329 31.700 -0.167 0.000 0.778 323 Y N -0.318 120.017 120.300 0.058 0.000 2.241 323 Y HA -0.195 4.381 4.550 0.043 0.000 0.286 323 Y C 1.319 176.901 175.900 -0.531 0.000 1.166 323 Y CA 1.531 59.441 58.100 -0.316 0.000 1.203 323 Y CB -0.850 37.212 38.460 -0.662 0.000 0.977 323 Y HN -0.127 nan 8.280 nan 0.000 0.529 324 F N 0.765 120.651 119.950 -0.106 0.000 2.692 324 F HA 0.064 4.614 4.527 0.037 0.000 0.303 324 F C 2.155 177.803 175.800 -0.253 0.000 1.114 324 F CA 0.316 58.159 58.000 -0.262 0.000 1.361 324 F CB -0.612 38.288 39.000 -0.167 0.000 1.063 324 F HN 0.254 nan 8.300 nan 0.000 0.550 325 Q N 0.201 119.970 119.800 -0.052 0.000 2.167 325 Q HA -0.229 4.145 4.340 0.055 0.000 0.202 325 Q C 1.921 177.885 176.000 -0.060 0.000 0.970 325 Q CA 1.410 57.189 55.803 -0.040 0.000 0.855 325 Q CB -0.453 28.265 28.738 -0.033 0.000 0.911 325 Q HN 0.524 nan 8.270 nan 0.000 0.438 326 Q N 0.538 120.305 119.800 -0.056 0.000 2.123 326 Q HA -0.092 4.282 4.340 0.055 0.000 0.199 326 Q C 2.148 178.165 176.000 0.028 0.000 0.966 326 Q CA 1.409 57.217 55.803 0.008 0.000 0.845 326 Q CB 0.214 29.003 28.738 0.085 0.000 0.907 326 Q HN 0.364 nan 8.270 nan 0.000 0.439 327 V N 0.836 120.715 119.914 -0.058 0.000 2.343 327 V HA -0.266 3.887 4.120 0.055 0.000 0.247 327 V C 2.317 178.241 176.094 -0.283 0.000 1.051 327 V CA 1.783 63.983 62.300 -0.168 0.000 1.036 327 V CB -0.508 31.063 31.823 -0.420 0.000 0.654 327 V HN 0.322 nan 8.190 nan 0.000 0.451 328 R N 0.012 120.317 120.500 -0.325 0.000 2.062 328 R HA -0.114 4.260 4.340 0.055 0.000 0.231 328 R C 2.521 178.765 176.300 -0.092 0.000 1.136 328 R CA 1.502 57.463 56.100 -0.232 0.000 0.948 328 R CB -0.734 29.494 30.300 -0.120 0.000 0.845 328 R HN 0.513 nan 8.270 nan 0.000 0.430 329 A N 1.427 124.209 122.820 -0.063 0.000 1.892 329 A HA -0.229 4.124 4.320 0.055 0.000 0.218 329 A C 2.394 179.962 177.584 -0.026 0.000 1.188 329 A CA 2.071 54.087 52.037 -0.034 0.000 0.631 329 A CB -0.786 18.196 19.000 -0.030 0.000 0.822 329 A HN 0.457 nan 8.150 nan 0.000 0.447 330 A N -0.800 122.008 122.820 -0.020 0.000 1.940 330 A HA -0.207 4.146 4.320 0.055 0.000 0.219 330 A C 2.028 179.613 177.584 0.001 0.000 1.176 330 A CA 1.883 53.917 52.037 -0.004 0.000 0.631 330 A CB -0.518 18.504 19.000 0.036 0.000 0.814 330 A HN 0.682 nan 8.150 nan 0.000 0.446 331 E N -0.155 120.043 120.200 -0.004 0.000 2.152 331 E HA -0.136 4.247 4.350 0.055 0.000 0.192 331 E C 1.323 177.933 176.600 0.017 0.000 0.983 331 E CA 0.982 57.394 56.400 0.019 0.000 0.818 331 E CB -0.180 29.536 29.700 0.025 0.000 0.758 331 E HN 0.786 nan 8.360 nan 0.000 0.467 332 N N 0.150 118.852 118.700 0.005 0.000 2.571 332 N HA -0.014 4.759 4.740 0.055 0.000 0.189 332 N C -0.144 175.368 175.510 0.003 0.000 1.154 332 N CA -0.199 52.855 53.050 0.007 0.000 0.907 332 N CB 0.228 38.716 38.487 0.003 0.000 0.977 332 N HN -0.060 nan 8.380 nan 0.000 0.449 333 S N 0.000 115.700 115.700 0.000 0.000 2.498 333 S HA 0.000 4.503 4.470 0.055 0.000 0.327 333 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 333 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517