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 2qc6_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLXGGPNIVK 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 0.000 174.743 174.600 0.238 0.000 1.055 7 S CA 0.000 58.375 58.200 0.292 0.000 1.107 7 S CB 0.000 63.439 63.200 0.399 0.000 0.593 8 K N 2.315 122.852 120.400 0.228 0.000 2.350 8 K HA 0.901 5.250 4.320 0.047 0.000 0.241 8 K C -0.089 176.618 176.600 0.178 0.000 0.994 8 K CA -1.058 55.380 56.287 0.251 0.000 0.839 8 K CB 1.647 34.281 32.500 0.224 0.000 1.244 8 K HN 0.630 nan 8.250 nan 0.000 0.443 9 A N 1.491 124.357 122.820 0.077 0.000 2.498 9 A HA 0.093 4.442 4.320 0.047 0.000 0.239 9 A C 0.621 178.243 177.584 0.064 0.000 1.068 9 A CA -0.255 51.753 52.037 -0.048 0.000 0.766 9 A CB 0.024 18.830 19.000 -0.323 0.000 1.003 9 A HN 0.864 nan 8.150 nan 0.000 0.497 10 R N 0.385 120.915 120.500 0.049 0.000 2.236 10 R HA 0.081 4.449 4.340 0.047 0.000 0.208 10 R C 0.307 176.598 176.300 -0.016 0.000 1.036 10 R CA 1.201 57.318 56.100 0.030 0.000 1.001 10 R CB -0.164 30.150 30.300 0.023 0.000 0.896 10 R HN 0.744 nan 8.270 nan 0.000 0.464 11 V N -4.888 114.999 119.914 -0.044 0.000 3.040 11 V HA 0.323 4.472 4.120 0.047 0.000 0.312 11 V C -0.647 175.409 176.094 -0.063 0.000 1.115 11 V CA -1.295 60.879 62.300 -0.210 0.000 0.998 11 V CB 1.452 32.962 31.823 -0.522 0.000 1.042 11 V HN 0.349 nan 8.190 nan 0.000 0.433 12 Y N 0.146 120.464 120.300 0.030 0.000 4.079 12 Y HA -0.271 4.308 4.550 0.048 0.000 0.223 12 Y C 1.621 177.682 175.900 0.269 0.000 1.155 12 Y CA 0.764 58.891 58.100 0.044 0.000 1.805 12 Y CB -2.111 36.206 38.460 -0.239 0.000 1.571 12 Y HN 1.047 nan 8.280 nan 0.000 0.654 13 A N 0.043 123.085 122.820 0.370 0.000 2.016 13 A HA -0.087 4.261 4.320 0.047 0.000 0.217 13 A C 1.861 179.657 177.584 0.355 0.000 1.162 13 A CA 1.457 53.767 52.037 0.455 0.000 0.662 13 A CB -0.220 18.982 19.000 0.337 0.000 0.812 13 A HN 0.477 nan 8.150 nan 0.000 0.450 14 D N -0.789 119.756 120.400 0.243 0.000 2.340 14 D HA 0.091 4.760 4.640 0.047 0.000 0.217 14 D C 1.233 177.622 176.300 0.149 0.000 1.081 14 D CA 0.397 54.493 54.000 0.161 0.000 0.842 14 D CB -0.602 40.268 40.800 0.116 0.000 0.934 14 D HN 0.126 nan 8.370 nan 0.000 0.511 15 V N 1.122 121.153 119.914 0.194 0.000 2.282 15 V HA -0.295 3.853 4.120 0.047 0.000 0.249 15 V C 2.089 178.253 176.094 0.117 0.000 1.057 15 V CA 1.957 64.336 62.300 0.132 0.000 1.032 15 V CB -0.541 31.359 31.823 0.129 0.000 0.645 15 V HN 0.325 nan 8.190 nan 0.000 0.447 16 N N -0.275 118.511 118.700 0.143 0.000 2.354 16 N HA -0.052 4.716 4.740 0.047 0.000 0.179 16 N C 1.773 177.355 175.510 0.121 0.000 1.021 16 N CA 1.024 54.160 53.050 0.143 0.000 0.887 16 N CB -0.134 38.292 38.487 -0.102 0.000 0.974 16 N HN 0.366 nan 8.380 nan 0.000 0.437 17 V N 1.828 121.785 119.914 0.071 0.000 2.287 17 V HA -0.185 3.964 4.120 0.047 0.000 0.248 17 V C 2.266 178.436 176.094 0.127 0.000 1.053 17 V CA 1.388 63.739 62.300 0.085 0.000 1.027 17 V CB -0.446 31.413 31.823 0.059 0.000 0.646 17 V HN 0.235 nan 8.190 nan 0.000 0.447 18 L N -1.190 120.097 121.223 0.106 0.000 2.395 18 L HA 0.038 4.406 4.340 0.047 0.000 0.218 18 L C 1.352 178.273 176.870 0.086 0.000 1.130 18 L CA 0.511 55.401 54.840 0.083 0.000 0.826 18 L CB -0.227 41.865 42.059 0.056 0.000 0.941 18 L HN 0.218 nan 8.230 nan 0.000 0.451 19 R N 0.329 120.903 120.500 0.123 0.000 2.500 19 R HA 0.288 4.657 4.340 0.047 0.000 0.275 19 R C -2.183 174.235 176.300 0.196 0.000 1.051 19 R CA -1.917 54.244 56.100 0.102 0.000 1.088 19 R CB 0.137 30.423 30.300 -0.024 0.000 1.063 19 R HN -0.177 nan 8.270 nan 0.000 0.511 20 P HA -0.052 nan 4.420 nan 0.000 0.266 20 P C 0.053 177.331 177.300 -0.037 0.000 1.195 20 P CA 0.134 63.265 63.100 0.053 0.000 0.768 20 P CB 0.589 32.300 31.700 0.017 0.000 0.838 21 K N 2.461 122.745 120.400 -0.193 0.000 2.211 21 K HA -0.228 4.120 4.320 0.047 0.000 0.204 21 K C 1.292 177.360 176.600 -0.886 0.000 1.047 21 K CA 1.638 57.476 56.287 -0.747 0.000 0.935 21 K CB -0.078 32.081 32.500 -0.567 0.000 0.728 21 K HN 0.385 nan 8.250 nan 0.000 0.452 22 E N -0.689 119.263 120.200 -0.413 0.000 2.204 22 E HA -0.228 4.150 4.350 0.047 0.000 0.195 22 E C 1.551 178.017 176.600 -0.225 0.000 0.990 22 E CA 1.225 57.450 56.400 -0.292 0.000 0.821 22 E CB -0.185 29.432 29.700 -0.137 0.000 0.750 22 E HN 0.406 nan 8.360 nan 0.000 0.477 23 Y N 0.604 120.759 120.300 -0.242 0.000 2.145 23 Y HA -0.235 4.343 4.550 0.047 0.000 0.286 23 Y C 1.810 177.656 175.900 -0.089 0.000 1.145 23 Y CA 1.932 60.010 58.100 -0.038 0.000 1.148 23 Y CB -0.105 38.428 38.460 0.122 0.000 0.981 23 Y HN 0.245 nan 8.280 nan 0.000 0.507 24 W N -1.250 119.879 121.300 -0.285 0.000 3.058 24 W HA 0.245 4.934 4.660 0.048 0.000 0.306 24 W C -0.082 175.986 176.519 -0.752 0.000 1.188 24 W CA 0.220 56.941 57.345 -1.039 0.000 1.651 24 W CB -0.496 28.662 29.460 -0.503 0.000 1.051 24 W HN 0.015 nan 8.180 nan 0.000 0.592 25 D N 2.543 122.468 120.400 -0.790 0.000 2.608 25 D HA -0.026 4.643 4.640 0.047 0.000 0.224 25 D C 1.133 177.207 176.300 -0.376 0.000 1.123 25 D CA -0.366 53.244 54.000 -0.651 0.000 1.030 25 D CB -0.604 39.723 40.800 -0.788 0.000 1.093 25 D HN 0.297 nan 8.370 nan 0.000 0.497 26 Y N 0.165 120.353 120.300 -0.186 0.000 2.497 26 Y HA 0.083 4.661 4.550 0.047 0.000 0.292 26 Y C 1.574 177.454 175.900 -0.034 0.000 1.137 26 Y CA 0.490 58.556 58.100 -0.057 0.000 1.285 26 Y CB -0.358 38.167 38.460 0.108 0.000 0.991 26 Y HN 0.153 nan 8.280 nan 0.000 0.556 27 E N 0.888 120.896 120.200 -0.321 0.000 2.208 27 E HA 0.003 4.381 4.350 0.047 0.000 0.193 27 E C 1.991 178.534 176.600 -0.094 0.000 0.988 27 E CA 0.708 57.015 56.400 -0.155 0.000 0.828 27 E CB -0.095 29.462 29.700 -0.239 0.000 0.763 27 E HN 0.593 nan 8.360 nan 0.000 0.478 28 A N 0.776 123.511 122.820 -0.143 0.000 2.278 28 A HA 0.087 4.436 4.320 0.047 0.000 0.212 28 A C 0.662 178.196 177.584 -0.084 0.000 1.213 28 A CA -0.227 51.740 52.037 -0.116 0.000 0.840 28 A CB -0.191 18.710 19.000 -0.164 0.000 0.866 28 A HN 0.158 nan 8.150 nan 0.000 0.489 29 L N 1.614 122.805 121.223 -0.054 0.000 2.410 29 L HA 0.399 4.767 4.340 0.047 0.000 0.273 29 L C 0.437 177.282 176.870 -0.041 0.000 1.152 29 L CA 0.730 55.542 54.840 -0.045 0.000 0.855 29 L CB 0.800 42.848 42.059 -0.018 0.000 1.129 29 L HN 0.240 nan 8.230 nan 0.000 0.463 30 T N 2.827 117.346 114.554 -0.058 0.000 2.791 30 T HA 0.547 4.925 4.350 0.047 0.000 0.288 30 T C -0.217 174.407 174.700 -0.127 0.000 0.999 30 T CA -0.813 61.257 62.100 -0.051 0.000 0.952 30 T CB 0.758 69.613 68.868 -0.023 0.000 0.938 30 T HN 0.405 nan 8.240 nan 0.000 0.444 31 V N 4.533 124.312 119.914 -0.226 0.000 2.585 31 V HA 0.153 4.302 4.120 0.047 0.000 0.296 31 V C 0.488 176.267 176.094 -0.524 0.000 1.035 31 V CA -0.320 61.660 62.300 -0.534 0.000 1.084 31 V CB 0.514 31.680 31.823 -1.096 0.000 0.953 31 V HN 0.834 nan 8.190 nan 0.000 0.483 32 Q N 4.011 123.568 119.800 -0.405 0.000 2.503 32 Q HA 0.201 4.569 4.340 0.047 0.000 0.227 32 Q C -0.753 175.126 176.000 -0.202 0.000 1.109 32 Q CA -0.055 55.619 55.803 -0.215 0.000 0.922 32 Q CB 0.497 29.173 28.738 -0.104 0.000 1.249 32 Q HN 0.715 nan 8.270 nan 0.000 0.530 33 W N 1.548 122.855 121.300 0.011 0.000 2.251 33 W HA 0.312 5.001 4.660 0.048 0.000 0.327 33 W C 1.276 177.812 176.519 0.027 0.000 1.361 33 W CA -0.174 57.181 57.345 0.018 0.000 1.234 33 W CB 0.505 29.977 29.460 0.019 0.000 1.212 33 W HN 0.560 nan 8.180 nan 0.000 0.557 34 G N 1.571 110.529 108.800 0.263 0.000 2.531 34 G HA2 0.262 4.250 3.960 0.047 0.000 0.253 34 G HA3 0.262 4.250 3.960 0.047 0.000 0.253 34 G C -0.666 174.350 174.900 0.194 0.000 1.439 34 G CA -0.683 44.533 45.100 0.194 0.000 1.056 34 G HN 0.325 nan 8.290 nan 0.000 0.555 35 E N 0.116 120.411 120.200 0.158 0.000 2.081 35 E HA 0.140 4.519 4.350 0.047 0.000 0.276 35 E C 0.966 177.632 176.600 0.110 0.000 0.950 35 E CA -0.423 56.032 56.400 0.092 0.000 0.776 35 E CB 1.761 31.468 29.700 0.012 0.000 1.094 35 E HN 0.569 nan 8.360 nan 0.000 0.402 36 Q N 2.956 122.823 119.800 0.111 0.000 2.152 36 Q HA -0.221 4.148 4.340 0.047 0.000 0.206 36 Q C 0.506 176.553 176.000 0.079 0.000 0.985 36 Q CA 2.483 58.359 55.803 0.122 0.000 0.863 36 Q CB 0.183 28.962 28.738 0.069 0.000 0.904 36 Q HN 0.424 nan 8.270 nan 0.000 0.422 37 D N -0.979 119.422 120.400 0.002 0.000 2.328 37 D HA -0.036 4.633 4.640 0.047 0.000 0.226 37 D C 0.505 176.723 176.300 -0.136 0.000 1.066 37 D CA 0.237 54.213 54.000 -0.041 0.000 0.861 37 D CB -0.125 40.654 40.800 -0.034 0.000 0.912 37 D HN 0.237 nan 8.370 nan 0.000 0.521 38 D N -0.187 120.046 120.400 -0.278 0.000 2.218 38 D HA -0.115 4.554 4.640 0.047 0.000 0.204 38 D C -0.293 175.549 176.300 -0.764 0.000 0.976 38 D CA 0.939 54.556 54.000 -0.640 0.000 0.853 38 D CB 0.059 40.210 40.800 -1.081 0.000 0.939 38 D HN 0.402 nan 8.370 nan 0.000 0.481 39 Y N 0.150 120.459 120.300 0.015 0.000 2.346 39 Y HA 0.399 4.978 4.550 0.048 0.000 0.332 39 Y C 0.014 175.917 175.900 0.005 0.000 0.985 39 Y CA -0.886 57.225 58.100 0.018 0.000 1.112 39 Y CB 1.571 40.050 38.460 0.033 0.000 1.170 39 Y HN -0.344 nan 8.280 nan 0.000 0.447 40 E N 2.366 122.641 120.200 0.124 0.000 2.171 40 E HA 0.428 4.806 4.350 0.047 0.000 0.271 40 E C -0.982 175.646 176.600 0.047 0.000 0.916 40 E CA -1.046 55.386 56.400 0.052 0.000 0.774 40 E CB 2.659 32.370 29.700 0.017 0.000 1.128 40 E HN 0.332 nan 8.360 nan 0.000 0.403 41 V N 3.851 123.754 119.914 -0.018 0.000 2.599 41 V HA -0.069 4.079 4.120 0.047 0.000 0.300 41 V C 0.892 176.992 176.094 0.010 0.000 1.034 41 V CA 0.506 62.777 62.300 -0.049 0.000 1.115 41 V CB 1.048 32.687 31.823 -0.307 0.000 0.934 41 V HN 0.642 nan 8.190 nan 0.000 0.485 42 V N 4.943 124.905 119.914 0.079 0.000 2.806 42 V HA 0.284 4.432 4.120 0.047 0.000 0.239 42 V C 0.728 176.893 176.094 0.118 0.000 1.113 42 V CA 0.636 62.982 62.300 0.076 0.000 1.137 42 V CB 0.163 32.021 31.823 0.059 0.000 0.865 42 V HN 0.855 nan 8.190 nan 0.000 0.482 43 R N 0.433 121.054 120.500 0.202 0.000 2.561 43 R HA 0.313 4.682 4.340 0.047 0.000 0.266 43 R C -0.937 175.557 176.300 0.323 0.000 1.091 43 R CA -0.632 55.604 56.100 0.225 0.000 0.927 43 R CB 1.658 32.042 30.300 0.139 0.000 1.240 43 R HN 0.146 nan 8.270 nan 0.000 0.449 44 K N 2.358 122.938 120.400 0.300 0.000 2.401 44 K HA 0.127 4.476 4.320 0.047 0.000 0.278 44 K C 0.597 177.167 176.600 -0.050 0.000 1.018 44 K CA 0.183 56.466 56.287 -0.007 0.000 0.981 44 K CB 0.953 33.415 32.500 -0.064 0.000 0.933 44 K HN 0.472 nan 8.250 nan 0.000 0.477 45 V N -0.039 119.789 119.914 -0.144 0.000 3.497 45 V HA 0.462 4.611 4.120 0.047 0.000 0.272 45 V C 0.398 176.443 176.094 -0.083 0.000 1.474 45 V CA 0.453 62.721 62.300 -0.054 0.000 1.025 45 V CB 0.418 32.255 31.823 0.023 0.000 0.820 45 V HN 0.786 nan 8.190 nan 0.000 0.437 46 G N 0.766 109.472 108.800 -0.156 0.000 2.523 46 G HA2 0.732 4.720 3.960 0.047 0.000 0.291 46 G HA3 0.732 4.720 3.960 0.047 0.000 0.291 46 G C -1.593 173.218 174.900 -0.148 0.000 1.450 46 G CA -0.391 44.643 45.100 -0.110 0.000 0.790 46 G HN 0.819 nan 8.290 nan 0.000 0.496 47 R N -1.315 119.138 120.500 -0.079 0.000 2.690 47 R HA 0.881 5.250 4.340 0.047 0.000 0.269 47 R C -0.104 176.180 176.300 -0.027 0.000 1.037 47 R CA -0.113 55.948 56.100 -0.064 0.000 0.877 47 R CB 0.997 31.255 30.300 -0.069 0.000 1.255 47 R HN 1.813 nan 8.270 nan 0.000 0.467 48 G N 0.413 109.199 108.800 -0.022 0.000 2.706 48 G HA2 0.277 4.266 3.960 0.047 0.000 0.307 48 G HA3 0.277 4.266 3.960 0.047 0.000 0.307 48 G C -0.671 174.168 174.900 -0.102 0.000 1.307 48 G CA -0.958 44.118 45.100 -0.040 0.000 0.790 48 G HN 0.452 nan 8.290 nan 0.000 0.503 49 K N -1.258 119.005 120.400 -0.228 0.000 2.211 49 K HA -0.055 4.294 4.320 0.047 0.000 0.204 49 K C 1.133 177.404 176.600 -0.549 0.000 1.047 49 K CA 1.789 57.778 56.287 -0.498 0.000 0.935 49 K CB -0.164 31.814 32.500 -0.869 0.000 0.728 49 K HN 0.505 nan 8.250 nan 0.000 0.452 50 Y N -1.131 119.180 120.300 0.018 0.000 2.527 50 Y HA 0.151 4.729 4.550 0.048 0.000 0.247 50 Y C 0.255 176.186 175.900 0.051 0.000 1.138 50 Y CA -0.667 57.453 58.100 0.033 0.000 1.228 50 Y CB 1.068 39.544 38.460 0.027 0.000 1.252 50 Y HN -0.079 nan 8.280 nan 0.000 0.531 51 S N -0.883 114.906 115.700 0.148 0.000 2.611 51 S HA 0.582 5.080 4.470 0.047 0.000 0.268 51 S C -1.325 173.320 174.600 0.076 0.000 1.156 51 S CA -1.147 57.134 58.200 0.136 0.000 0.817 51 S CB 2.534 65.828 63.200 0.156 0.000 1.122 51 S HN 0.131 nan 8.310 nan 0.000 0.466 52 E N 0.095 120.349 120.200 0.090 0.000 2.288 52 E HA 0.728 5.106 4.350 0.047 0.000 0.268 52 E C -1.499 175.037 176.600 -0.106 0.000 0.885 52 E CA -1.117 55.258 56.400 -0.042 0.000 0.767 52 E CB 2.393 32.090 29.700 -0.005 0.000 1.220 52 E HN 0.461 nan 8.360 nan 0.000 0.427 53 V N 2.704 122.367 119.914 -0.418 0.000 2.709 53 V HA 0.514 4.662 4.120 0.047 0.000 0.308 53 V C -1.215 174.555 176.094 -0.540 0.000 1.062 53 V CA -0.772 61.380 62.300 -0.246 0.000 0.901 53 V CB 0.966 32.747 31.823 -0.070 0.000 1.003 53 V HN 0.530 nan 8.190 nan 0.000 0.425 54 F N 1.014 121.034 119.950 0.117 0.000 2.576 54 F HA 0.486 5.041 4.527 0.048 0.000 0.313 54 F C 0.316 176.202 175.800 0.143 0.000 1.078 54 F CA -0.761 57.307 58.000 0.113 0.000 0.921 54 F CB 1.698 40.757 39.000 0.098 0.000 1.232 54 F HN 0.483 nan 8.300 nan 0.000 0.459 55 E N 1.025 121.412 120.200 0.312 0.000 2.384 55 E HA 0.488 4.867 4.350 0.047 0.000 0.266 55 E C -0.189 176.544 176.600 0.221 0.000 1.012 55 E CA -0.019 56.542 56.400 0.268 0.000 0.901 55 E CB 0.827 30.647 29.700 0.200 0.000 0.967 55 E HN 0.855 nan 8.360 nan 0.000 0.435 56 G N 3.257 112.158 108.800 0.168 0.000 2.798 56 G HA2 0.584 4.573 3.960 0.047 0.000 0.286 56 G HA3 0.584 4.573 3.960 0.047 0.000 0.286 56 G C -1.497 173.454 174.900 0.085 0.000 1.389 56 G CA -0.773 44.410 45.100 0.138 0.000 0.894 56 G HN 0.602 nan 8.290 nan 0.000 0.488 57 I N 0.359 120.989 120.570 0.101 0.000 2.533 57 I HA 0.400 4.598 4.170 0.047 0.000 0.290 57 I C -1.032 175.168 176.117 0.138 0.000 1.056 57 I CA -1.075 60.273 61.300 0.081 0.000 1.057 57 I CB 2.111 40.128 38.000 0.030 0.000 1.240 57 I HN 0.411 nan 8.210 nan 0.000 0.423 58 N N 6.365 125.158 118.700 0.154 0.000 2.411 58 N HA 0.068 4.837 4.740 0.047 0.000 0.259 58 N C 0.916 176.420 175.510 -0.011 0.000 1.103 58 N CA -0.098 53.020 53.050 0.112 0.000 0.954 58 N CB 1.639 40.237 38.487 0.186 0.000 1.085 58 N HN 0.605 nan 8.380 nan 0.000 0.485 59 V N 2.012 121.872 119.914 -0.091 0.000 2.809 59 V HA -0.093 4.055 4.120 0.047 0.000 0.256 59 V C 1.415 177.471 176.094 -0.064 0.000 1.080 59 V CA 1.336 63.594 62.300 -0.070 0.000 1.102 59 V CB -0.748 31.026 31.823 -0.082 0.000 0.705 59 V HN 0.487 nan 8.190 nan 0.000 0.475 60 N N 2.842 121.492 118.700 -0.083 0.000 2.058 60 N HA -0.147 4.621 4.740 0.047 0.000 0.191 60 N C 1.347 176.844 175.510 -0.023 0.000 1.037 60 N CA 2.072 55.090 53.050 -0.054 0.000 0.848 60 N CB -0.348 38.104 38.487 -0.059 0.000 1.021 60 N HN 0.865 nan 8.380 nan 0.000 0.422 61 N N -1.402 117.293 118.700 -0.007 0.000 2.171 61 N HA 0.172 4.940 4.740 0.047 0.000 0.212 61 N C -0.682 174.836 175.510 0.012 0.000 1.184 61 N CA -0.211 52.844 53.050 0.008 0.000 0.888 61 N CB 0.155 38.655 38.487 0.022 0.000 1.038 61 N HN 0.008 nan 8.380 nan 0.000 0.517 62 N N -0.627 118.078 118.700 0.008 0.000 2.753 62 N HA -0.215 4.553 4.740 0.047 0.000 0.251 62 N C -1.196 174.321 175.510 0.011 0.000 1.097 62 N CA 0.958 54.011 53.050 0.006 0.000 0.786 62 N CB -1.294 37.192 38.487 -0.000 0.000 1.137 62 N HN 0.585 nan 8.380 nan 0.000 0.566 63 E N 0.673 120.890 120.200 0.029 0.000 2.301 63 E HA 0.238 4.616 4.350 0.047 0.000 0.275 63 E C 0.020 176.637 176.600 0.027 0.000 1.030 63 E CA -0.521 55.898 56.400 0.032 0.000 0.852 63 E CB 0.763 30.498 29.700 0.059 0.000 1.060 63 E HN 0.116 nan 8.360 nan 0.000 0.401 64 K N 1.231 121.609 120.400 -0.035 0.000 2.397 64 K HA 0.106 4.454 4.320 0.047 0.000 0.265 64 K C -0.225 176.409 176.600 0.056 0.000 0.982 64 K CA -0.031 56.185 56.287 -0.118 0.000 0.931 64 K CB 0.187 32.382 32.500 -0.509 0.000 0.943 64 K HN 0.627 nan 8.250 nan 0.000 0.501 65 C N -0.512 118.856 119.300 0.113 0.000 3.336 65 C HA 0.637 5.126 4.460 0.047 0.000 0.339 65 C C -1.274 173.898 174.990 0.302 0.000 1.468 65 C CA -1.213 57.941 59.018 0.228 0.000 1.287 65 C CB 0.614 28.450 27.740 0.161 0.000 1.682 65 C HN 0.568 nan 8.230 nan 0.000 0.451 66 I N 1.782 122.528 120.570 0.295 0.000 2.465 66 I HA 0.495 4.693 4.170 0.047 0.000 0.291 66 I C -0.611 175.675 176.117 0.283 0.000 1.014 66 I CA -0.682 60.809 61.300 0.318 0.000 1.093 66 I CB 1.616 39.804 38.000 0.313 0.000 1.267 66 I HN 0.657 nan 8.210 nan 0.000 0.431 67 I N 6.240 126.986 120.570 0.294 0.000 2.390 67 I HA 0.294 4.492 4.170 0.047 0.000 0.283 67 I C 0.180 176.513 176.117 0.359 0.000 1.016 67 I CA -0.635 60.823 61.300 0.264 0.000 1.151 67 I CB 1.260 39.399 38.000 0.231 0.000 1.293 67 I HN 0.392 nan 8.210 nan 0.000 0.458 68 K N 8.179 128.772 120.400 0.322 0.000 2.268 68 K HA 0.507 4.856 4.320 0.047 0.000 0.276 68 K C -0.751 176.011 176.600 0.270 0.000 1.080 68 K CA -0.459 56.021 56.287 0.322 0.000 0.910 68 K CB 0.699 33.459 32.500 0.434 0.000 1.163 68 K HN 0.597 nan 8.250 nan 0.000 0.465 69 I N 6.417 127.167 120.570 0.299 0.000 2.325 69 I HA 0.164 4.362 4.170 0.047 0.000 0.291 69 I C 0.027 176.271 176.117 0.211 0.000 1.019 69 I CA -0.757 60.694 61.300 0.251 0.000 1.302 69 I CB 0.891 39.066 38.000 0.290 0.000 1.401 69 I HN 0.404 nan 8.210 nan 0.000 0.485 70 L N 7.045 128.377 121.223 0.182 0.000 2.326 70 L HA 0.353 4.722 4.340 0.047 0.000 0.278 70 L C 0.448 177.409 176.870 0.152 0.000 1.092 70 L CA -0.664 54.279 54.840 0.171 0.000 0.810 70 L CB 0.469 42.628 42.059 0.167 0.000 1.153 70 L HN 0.552 nan 8.230 nan 0.000 0.439 71 K N 2.793 123.285 120.400 0.154 0.000 2.138 71 K HA 0.290 4.639 4.320 0.047 0.000 0.251 71 K C -2.245 174.432 176.600 0.129 0.000 1.015 71 K CA -1.635 54.730 56.287 0.129 0.000 0.917 71 K CB 0.102 32.671 32.500 0.115 0.000 1.021 71 K HN 0.297 nan 8.250 nan 0.000 0.485 72 P HA 0.025 nan 4.420 nan 0.000 0.267 72 P C -0.949 176.417 177.300 0.111 0.000 1.209 72 P CA 0.051 63.206 63.100 0.092 0.000 0.763 72 P CB 0.639 32.380 31.700 0.069 0.000 0.816 73 V N 3.426 123.405 119.914 0.109 0.000 3.258 73 V HA 0.291 4.439 4.120 0.047 0.000 0.299 73 V C -1.029 175.119 176.094 0.090 0.000 1.376 73 V CA -1.093 61.274 62.300 0.112 0.000 1.063 73 V CB 2.482 34.385 31.823 0.134 0.000 1.103 73 V HN 0.266 nan 8.190 nan 0.000 0.451 74 K N 1.995 122.443 120.400 0.081 0.000 2.485 74 K HA 0.050 4.399 4.320 0.047 0.000 0.277 74 K C 0.954 177.607 176.600 0.088 0.000 0.990 74 K CA 0.289 56.622 56.287 0.078 0.000 0.994 74 K CB 0.311 32.855 32.500 0.074 0.000 0.906 74 K HN 0.646 nan 8.250 nan 0.000 0.488 75 K N 2.582 123.038 120.400 0.093 0.000 2.152 75 K HA -0.217 4.132 4.320 0.047 0.000 0.206 75 K C 1.773 178.446 176.600 0.122 0.000 1.048 75 K CA 1.632 57.984 56.287 0.109 0.000 0.933 75 K CB 0.115 32.676 32.500 0.101 0.000 0.721 75 K HN 0.425 nan 8.250 nan 0.000 0.447 76 K N 1.011 121.487 120.400 0.128 0.000 2.025 76 K HA -0.185 4.164 4.320 0.047 0.000 0.207 76 K C 2.058 178.766 176.600 0.180 0.000 1.049 76 K CA 1.556 57.958 56.287 0.193 0.000 0.933 76 K CB -0.024 32.593 32.500 0.195 0.000 0.714 76 K HN -0.029 nan 8.250 nan 0.000 0.438 77 K N 0.605 121.061 120.400 0.094 0.000 2.211 77 K HA -0.092 4.256 4.320 0.047 0.000 0.203 77 K C 1.910 178.511 176.600 0.001 0.000 1.050 77 K CA 1.058 57.350 56.287 0.009 0.000 0.945 77 K CB 0.012 32.498 32.500 -0.022 0.000 0.732 77 K HN 0.184 nan 8.250 nan 0.000 0.451 78 I N 0.819 121.422 120.570 0.055 0.000 2.233 78 I HA -0.239 3.960 4.170 0.047 0.000 0.243 78 I C 2.006 178.154 176.117 0.051 0.000 1.093 78 I CA 1.175 62.515 61.300 0.066 0.000 1.380 78 I CB -0.103 37.965 38.000 0.115 0.000 1.067 78 I HN 0.063 nan 8.210 nan 0.000 0.413 79 K N 0.488 120.939 120.400 0.085 0.000 2.097 79 K HA -0.187 4.162 4.320 0.047 0.000 0.206 79 K C 2.236 178.888 176.600 0.087 0.000 1.049 79 K CA 1.118 57.464 56.287 0.098 0.000 0.933 79 K CB -0.231 32.373 32.500 0.172 0.000 0.717 79 K HN 0.184 nan 8.250 nan 0.000 0.442 80 R N 1.578 122.061 120.500 -0.028 0.000 2.097 80 R HA -0.233 4.135 4.340 0.047 0.000 0.236 80 R C 2.358 178.565 176.300 -0.155 0.000 1.135 80 R CA 2.156 58.025 56.100 -0.385 0.000 0.934 80 R CB -0.134 29.732 30.300 -0.724 0.000 0.846 80 R HN 0.290 nan 8.270 nan 0.000 0.431 81 E N 0.100 120.249 120.200 -0.084 0.000 2.110 81 E HA -0.200 4.179 4.350 0.047 0.000 0.193 81 E C 1.979 178.587 176.600 0.013 0.000 0.988 81 E CA 1.455 57.852 56.400 -0.005 0.000 0.804 81 E CB -0.114 29.610 29.700 0.039 0.000 0.745 81 E HN 0.429 nan 8.360 nan 0.000 0.458 82 I N 0.698 121.266 120.570 -0.003 0.000 2.113 82 I HA -0.247 3.952 4.170 0.047 0.000 0.238 82 I C 2.598 178.693 176.117 -0.035 0.000 1.070 82 I CA 1.279 62.559 61.300 -0.032 0.000 1.332 82 I CB -0.242 37.713 38.000 -0.076 0.000 1.044 82 I HN 0.046 nan 8.210 nan 0.000 0.402 83 K N 1.437 121.840 120.400 0.006 0.000 2.032 83 K HA -0.161 4.188 4.320 0.047 0.000 0.209 83 K C 1.873 178.474 176.600 0.002 0.000 1.048 83 K CA 1.745 58.057 56.287 0.042 0.000 0.927 83 K CB -0.477 32.129 32.500 0.177 0.000 0.712 83 K HN 0.248 nan 8.250 nan 0.000 0.441 84 I N 0.192 120.735 120.570 -0.045 0.000 2.163 84 I HA -0.313 3.885 4.170 0.047 0.000 0.243 84 I C 2.125 178.092 176.117 -0.250 0.000 1.085 84 I CA 1.216 62.383 61.300 -0.221 0.000 1.347 84 I CB -0.213 37.634 38.000 -0.255 0.000 1.044 84 I HN 0.140 nan 8.210 nan 0.000 0.408 85 L N -0.142 120.971 121.223 -0.183 0.000 2.046 85 L HA -0.265 4.104 4.340 0.047 0.000 0.208 85 L C 2.664 179.448 176.870 -0.143 0.000 1.077 85 L CA 1.532 56.252 54.840 -0.200 0.000 0.747 85 L CB -0.544 41.491 42.059 -0.040 0.000 0.896 85 L HN 0.297 nan 8.230 nan 0.000 0.432 86 Q N -0.463 119.280 119.800 -0.094 0.000 2.084 86 Q HA -0.195 4.174 4.340 0.047 0.000 0.202 86 Q C 2.024 178.002 176.000 -0.036 0.000 0.978 86 Q CA 1.460 57.226 55.803 -0.061 0.000 0.844 86 Q CB -0.158 28.549 28.738 -0.051 0.000 0.898 86 Q HN 0.467 nan 8.270 nan 0.000 0.426 87 N N 0.216 118.882 118.700 -0.058 0.000 2.104 87 N HA -0.077 4.691 4.740 0.047 0.000 0.190 87 N C 0.669 176.212 175.510 0.055 0.000 1.024 87 N CA 0.953 54.008 53.050 0.007 0.000 0.853 87 N CB -0.084 38.315 38.487 -0.147 0.000 1.008 87 N HN 0.137 nan 8.380 nan 0.000 0.424 91 G N 1.238 109.718 108.800 -0.533 0.000 2.594 91 G HA2 0.493 4.482 3.960 0.047 0.000 0.243 91 G HA3 0.493 4.482 3.960 0.047 0.000 0.243 91 G C -2.036 172.499 174.900 -0.608 0.000 1.229 91 G CA -0.703 43.692 45.100 -1.176 0.000 0.843 91 G HN 0.091 nan 8.290 nan 0.000 0.578 92 P HA 0.019 nan 4.420 nan 0.000 0.263 92 P C -0.085 177.114 177.300 -0.168 0.000 1.195 92 P CA -0.025 62.918 63.100 -0.262 0.000 0.762 92 P CB 0.465 32.035 31.700 -0.217 0.000 0.799 93 N N 0.385 119.019 118.700 -0.111 0.000 2.713 93 N HA -0.192 4.577 4.740 0.047 0.000 0.251 93 N C -0.050 175.457 175.510 -0.005 0.000 1.117 93 N CA 0.955 53.973 53.050 -0.054 0.000 0.770 93 N CB -1.804 36.646 38.487 -0.062 0.000 1.137 93 N HN 0.547 nan 8.380 nan 0.000 0.566 94 I N 0.752 121.309 120.570 -0.022 0.000 2.342 94 I HA 0.137 4.336 4.170 0.047 0.000 0.291 94 I C 1.064 177.191 176.117 0.017 0.000 1.010 94 I CA -0.629 60.696 61.300 0.042 0.000 1.308 94 I CB 1.486 39.453 38.000 -0.055 0.000 1.400 94 I HN -0.182 nan 8.210 nan 0.000 0.488 95 V N 8.135 128.102 119.914 0.090 0.000 2.720 95 V HA -0.062 4.086 4.120 0.047 0.000 0.307 95 V C 0.376 176.522 176.094 0.087 0.000 1.071 95 V CA 0.341 62.672 62.300 0.052 0.000 1.199 95 V CB 0.239 32.046 31.823 -0.027 0.000 0.900 95 V HN 0.632 nan 8.190 nan 0.000 0.494 96 K N 6.259 126.742 120.400 0.139 0.000 2.248 96 K HA 0.359 4.707 4.320 0.047 0.000 0.281 96 K C -0.631 176.144 176.600 0.290 0.000 1.054 96 K CA -0.684 55.691 56.287 0.148 0.000 0.903 96 K CB 1.453 34.000 32.500 0.078 0.000 1.077 96 K HN 0.532 nan 8.250 nan 0.000 0.474 97 L N 5.349 126.677 121.223 0.175 0.000 2.315 97 L HA 0.098 4.467 4.340 0.047 0.000 0.283 97 L C 0.433 177.229 176.870 -0.122 0.000 1.089 97 L CA 0.435 55.220 54.840 -0.092 0.000 0.833 97 L CB 0.240 42.215 42.059 -0.140 0.000 1.170 97 L HN 0.719 nan 8.230 nan 0.000 0.442 98 L N 2.930 124.047 121.223 -0.178 0.000 2.298 98 L HA 0.334 4.703 4.340 0.047 0.000 0.209 98 L C 0.167 176.964 176.870 -0.123 0.000 1.084 98 L CA 0.247 55.024 54.840 -0.104 0.000 0.816 98 L CB -0.007 42.018 42.059 -0.056 0.000 0.967 98 L HN 0.607 nan 8.230 nan 0.000 0.460 99 D N -1.191 119.072 120.400 -0.228 0.000 2.622 99 D HA 0.503 5.172 4.640 0.047 0.000 0.255 99 D C -1.450 174.723 176.300 -0.211 0.000 1.246 99 D CA -0.368 53.533 54.000 -0.165 0.000 0.795 99 D CB 2.668 43.408 40.800 -0.100 0.000 1.369 99 D HN -0.178 nan 8.370 nan 0.000 0.425 100 I N 1.356 121.864 120.570 -0.102 0.000 2.499 100 I HA 0.525 4.724 4.170 0.047 0.000 0.288 100 I C -0.224 175.996 176.117 0.171 0.000 1.048 100 I CA -0.970 60.295 61.300 -0.059 0.000 1.062 100 I CB 1.961 39.831 38.000 -0.217 0.000 1.238 100 I HN 0.199 nan 8.210 nan 0.000 0.426 101 V N 3.189 123.288 119.914 0.308 0.000 3.159 101 V HA 0.811 4.960 4.120 0.047 0.000 0.308 101 V C -1.034 175.273 176.094 0.355 0.000 1.190 101 V CA -0.865 61.679 62.300 0.406 0.000 1.037 101 V CB 2.309 34.293 31.823 0.269 0.000 1.060 101 V HN 0.927 nan 8.190 nan 0.000 0.437 102 R N -0.035 120.528 120.500 0.104 0.000 2.740 102 R HA 0.670 5.038 4.340 0.047 0.000 0.273 102 R C -1.410 174.834 176.300 -0.093 0.000 0.998 102 R CA -0.653 55.374 56.100 -0.122 0.000 0.900 102 R CB 1.850 31.795 30.300 -0.592 0.000 1.223 102 R HN 0.775 nan 8.270 nan 0.000 0.466 103 D N 1.259 121.617 120.400 -0.070 0.000 2.358 103 D HA -0.043 4.626 4.640 0.047 0.000 0.258 103 D C 1.077 177.336 176.300 -0.070 0.000 1.223 103 D CA 0.119 54.097 54.000 -0.036 0.000 0.886 103 D CB 1.509 42.307 40.800 -0.003 0.000 1.120 103 D HN 0.664 nan 8.370 nan 0.000 0.482 104 Q N 3.100 122.871 119.800 -0.048 0.000 2.096 104 Q HA -0.353 4.016 4.340 0.047 0.000 0.208 104 Q C 1.256 177.238 176.000 -0.030 0.000 0.993 104 Q CA 1.839 57.609 55.803 -0.056 0.000 0.862 104 Q CB -0.138 28.587 28.738 -0.022 0.000 0.915 104 Q HN 0.823 nan 8.270 nan 0.000 0.416 105 H N -0.634 118.398 119.070 -0.063 0.000 2.333 105 H HA -0.022 4.562 4.556 0.047 0.000 0.302 105 H C 2.020 177.317 175.328 -0.051 0.000 1.075 105 H CA 2.250 58.268 56.048 -0.049 0.000 1.348 105 H CB -0.039 29.703 29.762 -0.034 0.000 1.393 105 H HN 0.388 nan 8.280 nan 0.000 0.509 106 S N -1.061 114.599 115.700 -0.067 0.000 2.503 106 S HA 0.141 4.639 4.470 0.047 0.000 0.215 106 S C 0.587 175.122 174.600 -0.108 0.000 1.003 106 S CA 0.055 58.192 58.200 -0.105 0.000 0.910 106 S CB 0.407 63.617 63.200 0.017 0.000 0.790 106 S HN 0.346 nan 8.310 nan 0.000 0.514 107 K N 2.036 122.360 120.400 -0.127 0.000 3.230 107 K HA -0.114 4.234 4.320 0.047 0.000 0.285 107 K C 0.084 176.607 176.600 -0.128 0.000 1.196 107 K CA 1.240 57.415 56.287 -0.187 0.000 0.838 107 K CB -3.098 29.284 32.500 -0.197 0.000 1.262 107 K HN 0.880 nan 8.250 nan 0.000 0.492 108 T N -0.296 114.224 114.554 -0.058 0.000 2.779 108 T HA 0.460 4.839 4.350 0.047 0.000 0.296 108 T C -2.309 172.408 174.700 0.028 0.000 0.938 108 T CA -1.560 60.544 62.100 0.007 0.000 1.119 108 T CB 1.396 70.290 68.868 0.043 0.000 0.891 108 T HN -0.132 nan 8.240 nan 0.000 0.526 109 P HA 0.386 nan 4.420 nan 0.000 0.275 109 P C -0.735 176.674 177.300 0.180 0.000 1.227 109 P CA -0.488 62.736 63.100 0.207 0.000 0.781 109 P CB 0.810 32.698 31.700 0.314 0.000 0.906 110 S N 1.903 117.714 115.700 0.185 0.000 2.502 110 S HA 0.496 4.994 4.470 0.047 0.000 0.304 110 S C -0.399 174.241 174.600 0.066 0.000 1.097 110 S CA -0.654 57.626 58.200 0.133 0.000 1.045 110 S CB 0.464 63.731 63.200 0.111 0.000 1.019 110 S HN 0.236 nan 8.310 nan 0.000 0.481 111 L N 3.971 125.202 121.223 0.012 0.000 2.289 111 L HA 0.522 4.890 4.340 0.047 0.000 0.285 111 L C -0.595 176.031 176.870 -0.406 0.000 1.049 111 L CA -0.720 53.980 54.840 -0.234 0.000 0.804 111 L CB 0.581 42.499 42.059 -0.234 0.000 1.195 111 L HN 0.411 nan 8.230 nan 0.000 0.428 112 I N 3.368 123.594 120.570 -0.572 0.000 2.354 112 I HA 0.421 4.619 4.170 0.047 0.000 0.292 112 I C -0.250 175.507 176.117 -0.599 0.000 0.989 112 I CA -0.162 60.825 61.300 -0.522 0.000 1.188 112 I CB 0.979 38.537 38.000 -0.737 0.000 1.342 112 I HN 0.376 nan 8.210 nan 0.000 0.457 113 F N 2.928 122.848 119.950 -0.050 0.000 2.579 113 F HA 0.344 4.900 4.527 0.048 0.000 0.324 113 F C 0.670 176.490 175.800 0.034 0.000 1.058 113 F CA -1.038 56.962 58.000 -0.000 0.000 0.944 113 F CB 1.207 40.227 39.000 0.033 0.000 1.245 113 F HN 0.503 nan 8.300 nan 0.000 0.477 114 E N 0.531 120.890 120.200 0.264 0.000 2.492 114 E HA -0.132 4.247 4.350 0.047 0.000 0.266 114 E C -1.342 175.396 176.600 0.230 0.000 1.047 114 E CA -0.214 56.306 56.400 0.200 0.000 0.968 114 E CB 0.480 30.265 29.700 0.142 0.000 0.960 114 E HN 0.583 nan 8.360 nan 0.000 0.452 115 Y N 2.583 122.947 120.300 0.106 0.000 2.319 115 Y HA 0.372 4.952 4.550 0.049 0.000 0.328 115 Y C -0.974 174.971 175.900 0.074 0.000 1.133 115 Y CA -0.606 57.551 58.100 0.094 0.000 1.265 115 Y CB 0.912 39.425 38.460 0.087 0.000 1.218 115 Y HN 0.340 nan 8.280 nan 0.000 0.508 116 V N 5.955 125.434 119.914 -0.724 0.000 2.638 116 V HA 0.224 4.372 4.120 0.047 0.000 0.306 116 V C -0.754 174.801 176.094 -0.898 0.000 1.052 116 V CA -1.197 60.746 62.300 -0.596 0.000 0.885 116 V CB 1.750 33.418 31.823 -0.259 0.000 0.999 116 V HN 0.765 nan 8.190 nan 0.000 0.424 117 N N 3.634 121.982 118.700 -0.587 0.000 3.083 117 N HA 0.153 4.921 4.740 0.047 0.000 0.260 117 N C -0.179 175.263 175.510 -0.113 0.000 1.163 117 N CA -0.123 52.745 53.050 -0.302 0.000 1.060 117 N CB -0.026 38.461 38.487 -0.000 0.000 1.345 117 N HN 0.792 nan 8.380 nan 0.000 0.515 118 N N 0.710 119.339 118.700 -0.120 0.000 2.415 118 N HA 0.145 4.913 4.740 0.047 0.000 0.248 118 N C -0.972 174.522 175.510 -0.027 0.000 1.271 118 N CA 0.397 53.407 53.050 -0.065 0.000 0.913 118 N CB 0.560 39.003 38.487 -0.074 0.000 1.129 118 N HN 0.231 nan 8.380 nan 0.000 0.444 119 T N 1.389 115.927 114.554 -0.027 0.000 2.809 119 T HA 0.154 4.533 4.350 0.047 0.000 0.284 119 T C -0.817 173.843 174.700 -0.066 0.000 0.992 119 T CA -0.594 61.490 62.100 -0.027 0.000 0.957 119 T CB 0.734 69.601 68.868 -0.002 0.000 0.942 119 T HN 0.504 nan 8.240 nan 0.000 0.439 120 D N 1.662 122.008 120.400 -0.090 0.000 2.583 120 D HA -0.044 4.624 4.640 0.047 0.000 0.232 120 D C 1.162 177.304 176.300 -0.263 0.000 1.128 120 D CA 0.022 53.928 54.000 -0.157 0.000 0.859 120 D CB 0.312 40.988 40.800 -0.206 0.000 1.169 120 D HN 0.566 nan 8.370 nan 0.000 0.481 121 F N 3.100 122.765 119.950 -0.475 0.000 2.216 121 F HA -0.045 4.511 4.527 0.049 0.000 0.300 121 F C 1.715 177.110 175.800 -0.674 0.000 1.085 121 F CA 0.571 58.024 58.000 -0.912 0.000 1.326 121 F CB -0.219 37.903 39.000 -1.463 0.000 1.027 121 F HN 0.156 nan 8.300 nan 0.000 0.497 122 K N 1.028 120.637 120.400 -1.318 0.000 2.283 122 K HA 0.020 4.368 4.320 0.047 0.000 0.202 122 K C 2.018 178.373 176.600 -0.408 0.000 1.048 122 K CA 1.042 56.794 56.287 -0.892 0.000 0.948 122 K CB -0.287 31.703 32.500 -0.851 0.000 0.742 122 K HN 0.407 nan 8.250 nan 0.000 0.458 123 V N 0.199 119.919 119.914 -0.323 0.000 3.048 123 V HA -0.062 4.087 4.120 0.047 0.000 0.241 123 V C 1.993 178.032 176.094 -0.091 0.000 1.129 123 V CA 0.336 62.537 62.300 -0.164 0.000 1.128 123 V CB -0.140 31.604 31.823 -0.131 0.000 0.849 123 V HN 0.071 nan 8.190 nan 0.000 0.475 124 L N -0.334 120.830 121.223 -0.098 0.000 2.027 124 L HA -0.105 4.263 4.340 0.047 0.000 0.206 124 L C 2.448 179.378 176.870 0.100 0.000 1.074 124 L CA 2.295 57.123 54.840 -0.020 0.000 0.745 124 L CB -0.776 41.270 42.059 -0.022 0.000 0.898 124 L HN 0.289 nan 8.230 nan 0.000 0.433 125 Y N 0.225 120.483 120.300 -0.071 0.000 2.207 125 Y HA -0.080 4.500 4.550 0.050 0.000 0.287 125 Y C -0.086 175.806 175.900 -0.013 0.000 1.156 125 Y CA 0.570 58.652 58.100 -0.030 0.000 1.182 125 Y CB -2.590 35.896 38.460 0.043 0.000 0.979 125 Y HN 0.296 nan 8.280 nan 0.000 0.521 126 P HA -0.166 nan 4.420 nan 0.000 0.217 126 P C 1.651 179.009 177.300 0.096 0.000 1.148 126 P CA 2.692 65.850 63.100 0.097 0.000 0.834 126 P CB -0.241 31.488 31.700 0.047 0.000 0.783 127 T N -4.538 110.061 114.554 0.076 0.000 3.081 127 T HA 0.085 4.463 4.350 0.047 0.000 0.255 127 T C 0.718 175.480 174.700 0.102 0.000 1.113 127 T CA 0.013 62.163 62.100 0.083 0.000 1.082 127 T CB -0.783 68.132 68.868 0.078 0.000 0.939 127 T HN -0.071 nan 8.240 nan 0.000 0.506 128 L N 3.699 124.962 121.223 0.067 0.000 2.455 128 L HA 0.287 4.656 4.340 0.047 0.000 0.272 128 L C 1.093 178.033 176.870 0.117 0.000 1.174 128 L CA -0.575 54.313 54.840 0.079 0.000 0.869 128 L CB 0.551 42.617 42.059 0.011 0.000 1.130 128 L HN 0.367 nan 8.230 nan 0.000 0.474 129 T N -2.027 112.617 114.554 0.151 0.000 2.849 129 T HA 0.062 4.441 4.350 0.047 0.000 0.284 129 T C 0.835 175.595 174.700 0.100 0.000 1.004 129 T CA -0.528 61.659 62.100 0.145 0.000 1.021 129 T CB 1.452 70.414 68.868 0.157 0.000 1.013 129 T HN 0.717 nan 8.240 nan 0.000 0.527 130 D N -0.096 120.349 120.400 0.075 0.000 2.268 130 D HA -0.320 4.348 4.640 0.047 0.000 0.189 130 D C 1.532 177.873 176.300 0.069 0.000 1.010 130 D CA 2.133 56.160 54.000 0.046 0.000 0.862 130 D CB -0.403 40.430 40.800 0.055 0.000 0.943 130 D HN 0.700 nan 8.370 nan 0.000 0.451 131 Y N 1.038 121.331 120.300 -0.011 0.000 2.181 131 Y HA -0.169 4.410 4.550 0.048 0.000 0.288 131 Y C 1.923 177.826 175.900 0.006 0.000 1.146 131 Y CA 1.971 60.048 58.100 -0.039 0.000 1.164 131 Y CB -0.401 38.025 38.460 -0.056 0.000 0.982 131 Y HN 0.024 nan 8.280 nan 0.000 0.515 132 D N 0.351 120.783 120.400 0.054 0.000 2.116 132 D HA -0.252 4.416 4.640 0.047 0.000 0.193 132 D C 2.336 178.688 176.300 0.087 0.000 0.998 132 D CA 2.092 56.136 54.000 0.073 0.000 0.836 132 D CB -0.408 40.543 40.800 0.252 0.000 0.951 132 D HN 0.451 nan 8.370 nan 0.000 0.449 133 I N 0.792 121.405 120.570 0.071 0.000 2.226 133 I HA -0.253 3.946 4.170 0.047 0.000 0.245 133 I C 2.568 178.764 176.117 0.132 0.000 1.100 133 I CA 1.011 62.377 61.300 0.110 0.000 1.374 133 I CB -0.174 37.877 38.000 0.086 0.000 1.057 133 I HN -0.040 nan 8.210 nan 0.000 0.413 134 R N -0.066 120.395 120.500 -0.065 0.000 2.083 134 R HA -0.243 4.125 4.340 0.047 0.000 0.237 134 R C 2.423 178.660 176.300 -0.104 0.000 1.137 134 R CA 2.035 57.974 56.100 -0.268 0.000 0.951 134 R CB -0.872 28.985 30.300 -0.739 0.000 0.851 134 R HN 0.347 nan 8.270 nan 0.000 0.434 135 Y N 0.690 120.697 120.300 -0.487 0.000 2.097 135 Y HA -0.313 4.268 4.550 0.052 0.000 0.282 135 Y C 1.981 177.734 175.900 -0.245 0.000 1.152 135 Y CA 1.584 59.398 58.100 -0.476 0.000 1.136 135 Y CB -0.438 37.597 38.460 -0.709 0.000 0.975 135 Y HN -0.018 nan 8.280 nan 0.000 0.498 136 Y N -0.265 120.003 120.300 -0.052 0.000 2.242 136 Y HA -0.211 4.368 4.550 0.047 0.000 0.291 136 Y C 2.518 178.339 175.900 -0.132 0.000 1.137 136 Y CA 1.068 59.097 58.100 -0.117 0.000 1.181 136 Y CB -0.521 37.951 38.460 0.020 0.000 0.989 136 Y HN 0.154 nan 8.280 nan 0.000 0.527 137 I N -1.213 119.433 120.570 0.127 0.000 2.286 137 I HA -0.348 3.851 4.170 0.047 0.000 0.248 137 I C 2.164 178.220 176.117 -0.102 0.000 1.115 137 I CA 1.638 62.997 61.300 0.098 0.000 1.392 137 I CB -1.212 36.959 38.000 0.286 0.000 1.065 137 I HN 0.247 nan 8.210 nan 0.000 0.418 138 Y N 2.298 122.383 120.300 -0.359 0.000 2.181 138 Y HA -0.233 4.328 4.550 0.019 0.000 0.288 138 Y C 2.608 178.224 175.900 -0.472 0.000 1.146 138 Y CA 1.675 59.366 58.100 -0.682 0.000 1.164 138 Y CB -0.043 38.020 38.460 -0.662 0.000 0.982 138 Y HN 0.137 nan 8.280 nan 0.000 0.515 139 E N -0.069 119.930 120.200 -0.335 0.000 2.085 139 E HA -0.223 4.156 4.350 0.047 0.000 0.194 139 E C 2.194 178.647 176.600 -0.246 0.000 0.994 139 E CA 1.282 57.492 56.400 -0.316 0.000 0.801 139 E CB -0.736 28.787 29.700 -0.295 0.000 0.743 139 E HN 0.467 nan 8.360 nan 0.000 0.453 140 L N 0.704 121.813 121.223 -0.191 0.000 2.093 140 L HA -0.095 4.273 4.340 0.047 0.000 0.208 140 L C 2.218 178.957 176.870 -0.217 0.000 1.085 140 L CA 1.245 55.987 54.840 -0.164 0.000 0.755 140 L CB -0.475 41.514 42.059 -0.117 0.000 0.904 140 L HN 0.055 nan 8.230 nan 0.000 0.435 141 L N -0.734 120.306 121.223 -0.305 0.000 2.083 141 L HA -0.227 4.141 4.340 0.047 0.000 0.209 141 L C 2.561 179.223 176.870 -0.346 0.000 1.083 141 L CA 1.286 55.923 54.840 -0.338 0.000 0.752 141 L CB -0.511 41.254 42.059 -0.490 0.000 0.899 141 L HN 0.255 nan 8.230 nan 0.000 0.433 142 K N -0.052 120.098 120.400 -0.416 0.000 2.044 142 K HA -0.220 4.128 4.320 0.047 0.000 0.210 142 K C 2.212 178.716 176.600 -0.160 0.000 1.049 142 K CA 1.605 57.708 56.287 -0.307 0.000 0.927 142 K CB -0.337 31.979 32.500 -0.307 0.000 0.713 142 K HN 0.323 nan 8.250 nan 0.000 0.443 143 A N 1.295 124.033 122.820 -0.136 0.000 1.898 143 A HA -0.118 4.231 4.320 0.047 0.000 0.216 143 A C 2.147 179.708 177.584 -0.037 0.000 1.181 143 A CA 1.222 53.240 52.037 -0.031 0.000 0.620 143 A CB -0.556 18.438 19.000 -0.009 0.000 0.819 143 A HN 0.150 nan 8.150 nan 0.000 0.442 144 L N -0.813 120.309 121.223 -0.168 0.000 2.027 144 L HA -0.163 4.205 4.340 0.047 0.000 0.206 144 L C 2.438 178.998 176.870 -0.517 0.000 1.074 144 L CA 1.736 56.352 54.840 -0.372 0.000 0.745 144 L CB -0.558 41.326 42.059 -0.292 0.000 0.898 144 L HN 0.453 nan 8.230 nan 0.000 0.433 145 D N -0.743 119.516 120.400 -0.236 0.000 2.117 145 D HA -0.283 4.386 4.640 0.047 0.000 0.197 145 D C 2.084 178.289 176.300 -0.159 0.000 0.987 145 D CA 1.258 55.192 54.000 -0.110 0.000 0.829 145 D CB -0.099 40.676 40.800 -0.042 0.000 0.961 145 D HN 0.245 nan 8.370 nan 0.000 0.460 146 Y N 0.995 121.165 120.300 -0.217 0.000 2.053 146 Y HA -0.329 4.245 4.550 0.041 0.000 0.277 146 Y C 2.721 178.487 175.900 -0.223 0.000 1.159 146 Y CA 2.281 60.260 58.100 -0.203 0.000 1.125 146 Y CB -0.894 37.474 38.460 -0.153 0.000 0.969 146 Y HN 0.396 nan 8.280 nan 0.000 0.492 147 C N -0.465 118.723 119.300 -0.187 0.000 2.446 147 C HA -0.152 4.337 4.460 0.047 0.000 0.277 147 C C 2.438 177.315 174.990 -0.188 0.000 1.275 147 C CA 1.436 60.350 59.018 -0.172 0.000 1.727 147 C CB -1.837 25.997 27.740 0.156 0.000 2.010 147 C HN 0.659 nan 8.230 nan 0.000 0.486 148 H N 2.249 121.172 119.070 -0.244 0.000 2.352 148 H HA -0.120 4.459 4.556 0.039 0.000 0.299 148 H C 2.698 177.433 175.328 -0.988 0.000 1.097 148 H CA 1.748 57.452 56.048 -0.573 0.000 1.311 148 H CB -0.105 29.334 29.762 -0.539 0.000 1.377 148 H HN 0.742 nan 8.280 nan 0.000 0.504 149 S N 0.727 115.759 115.700 -1.112 0.000 2.419 149 S HA -0.157 4.342 4.470 0.047 0.000 0.233 149 S C 1.684 175.815 174.600 -0.781 0.000 1.016 149 S CA 0.941 58.193 58.200 -1.581 0.000 0.974 149 S CB 0.043 62.611 63.200 -1.052 0.000 0.786 149 S HN 0.347 nan 8.310 nan 0.000 0.492 150 Q N 0.662 120.122 119.800 -0.566 0.000 2.320 150 Q HA 0.315 4.683 4.340 0.047 0.000 0.201 150 Q C 1.261 177.292 176.000 0.052 0.000 0.910 150 Q CA 0.572 56.206 55.803 -0.282 0.000 0.946 150 Q CB 0.054 28.578 28.738 -0.357 0.000 1.062 150 Q HN 0.810 nan 8.270 nan 0.000 0.503 151 G N 1.154 109.992 108.800 0.064 0.000 2.137 151 G HA2 -0.248 3.740 3.960 0.047 0.000 0.237 151 G HA3 -0.248 3.740 3.960 0.047 0.000 0.237 151 G C 0.029 175.175 174.900 0.410 0.000 1.002 151 G CA -0.021 45.300 45.100 0.368 0.000 0.702 151 G HN 0.332 nan 8.290 nan 0.000 0.515 152 I N 0.289 121.055 120.570 0.327 0.000 2.545 152 I HA 0.559 4.758 4.170 0.047 0.000 0.292 152 I C 0.446 176.826 176.117 0.439 0.000 1.040 152 I CA -1.007 60.407 61.300 0.189 0.000 1.068 152 I CB 1.847 39.811 38.000 -0.059 0.000 1.251 152 I HN -0.006 nan 8.210 nan 0.000 0.424 153 M N 4.449 124.228 119.600 0.299 0.000 2.268 153 M HA 0.305 4.814 4.480 0.047 0.000 0.344 153 M C 1.012 177.448 176.300 0.227 0.000 1.106 153 M CA -0.618 54.871 55.300 0.314 0.000 1.010 153 M CB 1.756 34.405 32.600 0.082 0.000 1.649 153 M HN 0.616 nan 8.290 nan 0.000 0.443 154 H N 4.109 123.261 119.070 0.136 0.000 2.299 154 H HA 0.024 4.609 4.556 0.048 0.000 0.302 154 H C 0.467 175.712 175.328 -0.137 0.000 1.078 154 H CA 2.122 58.092 56.048 -0.131 0.000 1.323 154 H CB 0.497 30.021 29.762 -0.396 0.000 1.381 154 H HN 0.748 nan 8.280 nan 0.000 0.498 155 R N -0.216 120.299 120.500 0.026 0.000 3.963 155 R HA -0.173 4.195 4.340 0.047 0.000 0.394 155 R C -0.650 175.625 176.300 -0.043 0.000 1.131 155 R CA 1.013 57.092 56.100 -0.035 0.000 1.059 155 R CB -1.667 28.596 30.300 -0.062 0.000 1.614 155 R HN 0.363 nan 8.270 nan 0.000 0.546 156 D N -0.050 120.392 120.400 0.071 0.000 3.279 156 D HA 0.136 4.805 4.640 0.047 0.000 0.336 156 D C -0.648 175.670 176.300 0.030 0.000 1.512 156 D CA -0.137 53.877 54.000 0.025 0.000 0.754 156 D CB 0.745 41.487 40.800 -0.096 0.000 1.278 156 D HN -0.016 nan 8.370 nan 0.000 0.553 157 V N 2.330 122.220 119.914 -0.040 0.000 2.572 157 V HA 0.346 4.494 4.120 0.047 0.000 0.291 157 V C 0.427 176.275 176.094 -0.409 0.000 1.039 157 V CA 0.500 62.640 62.300 -0.268 0.000 1.055 157 V CB 0.635 32.343 31.823 -0.191 0.000 0.969 157 V HN 0.356 nan 8.190 nan 0.000 0.482 158 K N 3.572 123.655 120.400 -0.528 0.000 2.660 158 K HA 0.398 4.746 4.320 0.047 0.000 0.285 158 K C -2.991 173.304 176.600 -0.507 0.000 0.997 158 K CA -1.447 54.317 56.287 -0.873 0.000 0.861 158 K CB 1.109 32.899 32.500 -1.183 0.000 1.469 158 K HN 0.094 nan 8.250 nan 0.000 0.395 159 P HA -0.172 nan 4.420 nan 0.000 0.216 159 P C 0.410 177.333 177.300 -0.628 0.000 1.150 159 P CA 1.542 64.240 63.100 -0.670 0.000 0.843 159 P CB -0.124 30.669 31.700 -1.512 0.000 0.787 160 H N -1.798 116.910 119.070 -0.604 0.000 2.456 160 H HA -0.025 4.559 4.556 0.047 0.000 0.296 160 H C 1.099 176.301 175.328 -0.210 0.000 1.079 160 H CA 1.063 56.949 56.048 -0.269 0.000 1.322 160 H CB -0.989 28.686 29.762 -0.145 0.000 1.388 160 H HN 0.148 nan 8.280 nan 0.000 0.538 161 N N 0.260 118.880 118.700 -0.132 0.000 2.268 161 N HA 0.078 4.846 4.740 0.047 0.000 0.204 161 N C -0.741 174.639 175.510 -0.216 0.000 1.124 161 N CA 0.124 53.072 53.050 -0.172 0.000 0.838 161 N CB 1.104 39.475 38.487 -0.192 0.000 0.994 161 N HN 0.048 nan 8.380 nan 0.000 0.489 162 V N 2.309 122.108 119.914 -0.191 0.000 2.325 162 V HA 0.326 4.474 4.120 0.047 0.000 0.280 162 V C -0.199 175.829 176.094 -0.109 0.000 1.016 162 V CA -0.548 61.659 62.300 -0.154 0.000 0.818 162 V CB 1.341 33.081 31.823 -0.140 0.000 1.019 162 V HN 0.069 nan 8.190 nan 0.000 0.434 163 M N 5.946 125.488 119.600 -0.098 0.000 2.146 163 M HA 0.513 5.021 4.480 0.047 0.000 0.357 163 M C -0.523 175.733 176.300 -0.074 0.000 1.261 163 M CA 0.074 55.322 55.300 -0.087 0.000 1.106 163 M CB 0.975 33.516 32.600 -0.099 0.000 1.612 163 M HN 0.377 nan 8.290 nan 0.000 0.470 164 I N 2.484 123.007 120.570 -0.079 0.000 2.439 164 I HA 0.176 4.374 4.170 0.047 0.000 0.285 164 I C -0.175 175.924 176.117 -0.029 0.000 1.021 164 I CA -0.618 60.624 61.300 -0.096 0.000 1.091 164 I CB 2.014 39.846 38.000 -0.280 0.000 1.242 164 I HN 0.489 nan 8.210 nan 0.000 0.439 165 D N 5.709 126.131 120.400 0.037 0.000 2.441 165 D HA 0.050 4.718 4.640 0.047 0.000 0.221 165 D C 1.029 177.443 176.300 0.190 0.000 1.156 165 D CA 0.282 54.332 54.000 0.083 0.000 0.896 165 D CB 0.540 41.378 40.800 0.063 0.000 1.028 165 D HN 0.565 nan 8.370 nan 0.000 0.509 166 H N 2.492 121.604 119.070 0.071 0.000 2.423 166 H HA -0.135 4.449 4.556 0.046 0.000 0.297 166 H C 1.359 176.770 175.328 0.138 0.000 1.075 166 H CA 1.067 57.200 56.048 0.141 0.000 1.342 166 H CB 0.756 30.578 29.762 0.100 0.000 1.395 166 H HN 0.406 nan 8.280 nan 0.000 0.530 167 E N 0.935 121.179 120.200 0.075 0.000 2.077 167 E HA -0.109 4.270 4.350 0.047 0.000 0.193 167 E C 1.976 178.579 176.600 0.006 0.000 0.989 167 E CA 1.030 57.426 56.400 -0.008 0.000 0.800 167 E CB -0.245 29.473 29.700 0.029 0.000 0.746 167 E HN 0.472 nan 8.360 nan 0.000 0.452 168 L N 0.174 121.435 121.223 0.064 0.000 2.592 168 L HA 0.246 4.614 4.340 0.047 0.000 0.227 168 L C 0.056 176.993 176.870 0.111 0.000 1.127 168 L CA 0.095 54.977 54.840 0.070 0.000 0.884 168 L CB -0.143 41.964 42.059 0.080 0.000 1.065 168 L HN 0.135 nan 8.230 nan 0.000 0.457 169 R N 1.270 121.881 120.500 0.185 0.000 3.158 169 R HA -0.212 4.157 4.340 0.047 0.000 0.244 169 R C 0.064 176.614 176.300 0.416 0.000 0.900 169 R CA 0.619 56.932 56.100 0.356 0.000 0.618 169 R CB -1.582 28.735 30.300 0.028 0.000 1.061 169 R HN 0.282 nan 8.270 nan 0.000 0.471 170 K N 1.275 121.884 120.400 0.348 0.000 2.324 170 K HA 0.615 4.964 4.320 0.047 0.000 0.253 170 K C -1.071 175.660 176.600 0.218 0.000 0.932 170 K CA -0.853 55.579 56.287 0.242 0.000 0.799 170 K CB 1.464 34.043 32.500 0.132 0.000 1.154 170 K HN 0.193 nan 8.250 nan 0.000 0.425 171 L N 3.448 124.768 121.223 0.163 0.000 2.386 171 L HA 0.648 5.017 4.340 0.047 0.000 0.271 171 L C -1.405 175.480 176.870 0.025 0.000 0.993 171 L CA -0.682 54.215 54.840 0.095 0.000 0.819 171 L CB 1.587 43.734 42.059 0.146 0.000 1.294 171 L HN 0.675 nan 8.230 nan 0.000 0.414 172 R N 4.134 124.628 120.500 -0.010 0.000 2.628 172 R HA 0.469 4.838 4.340 0.047 0.000 0.288 172 R C -1.537 174.746 176.300 -0.027 0.000 0.980 172 R CA -0.916 55.178 56.100 -0.011 0.000 0.891 172 R CB 2.132 32.421 30.300 -0.018 0.000 1.188 172 R HN 0.511 nan 8.270 nan 0.000 0.450 173 L N 5.059 126.295 121.223 0.022 0.000 2.278 173 L HA 0.440 4.808 4.340 0.047 0.000 0.287 173 L C -0.047 176.896 176.870 0.122 0.000 1.072 173 L CA -0.216 54.611 54.840 -0.021 0.000 0.819 173 L CB 0.107 42.166 42.059 -0.000 0.000 1.176 173 L HN 0.643 nan 8.230 nan 0.000 0.435 174 I N 0.678 121.204 120.570 -0.074 0.000 3.217 174 I HA 0.627 4.826 4.170 0.047 0.000 0.308 174 I C -0.298 175.714 176.117 -0.176 0.000 1.091 174 I CA -0.909 60.358 61.300 -0.054 0.000 1.013 174 I CB 1.239 39.155 38.000 -0.140 0.000 1.250 174 I HN 0.541 nan 8.210 nan 0.000 0.496 175 D N 1.749 122.082 120.400 -0.112 0.000 3.278 175 D HA -0.216 4.452 4.640 0.047 0.000 0.233 175 D C -0.735 175.381 176.300 -0.307 0.000 1.149 175 D CA 0.739 54.670 54.000 -0.115 0.000 0.957 175 D CB -0.526 40.218 40.800 -0.094 0.000 0.913 175 D HN 0.670 nan 8.370 nan 0.000 0.409 176 W N 1.229 122.468 121.300 -0.102 0.000 3.438 176 W HA 0.401 5.086 4.660 0.042 0.000 0.322 176 W C 2.206 178.601 176.519 -0.207 0.000 1.261 176 W CA 0.110 57.334 57.345 -0.201 0.000 1.788 176 W CB 0.004 29.407 29.460 -0.094 0.000 1.065 176 W HN 0.456 nan 8.180 nan 0.000 0.715 177 G N 0.318 109.077 108.800 -0.069 0.000 2.448 177 G HA2 -0.186 3.802 3.960 0.047 0.000 0.219 177 G HA3 -0.186 3.802 3.960 0.047 0.000 0.219 177 G C 1.217 175.997 174.900 -0.199 0.000 1.127 177 G CA 0.650 45.683 45.100 -0.112 0.000 0.766 177 G HN 0.297 nan 8.290 nan 0.000 0.552 178 L N 0.298 121.373 121.223 -0.246 0.000 2.640 178 L HA 0.392 4.761 4.340 0.047 0.000 0.230 178 L C 1.547 178.304 176.870 -0.190 0.000 1.123 178 L CA -0.393 54.316 54.840 -0.217 0.000 0.900 178 L CB -0.040 41.899 42.059 -0.199 0.000 1.146 178 L HN 0.177 nan 8.230 nan 0.000 0.484 179 A N 0.884 123.577 122.820 -0.212 0.000 2.425 179 A HA 0.320 4.669 4.320 0.047 0.000 0.242 179 A C -0.074 177.456 177.584 -0.090 0.000 1.077 179 A CA 0.346 52.305 52.037 -0.130 0.000 0.781 179 A CB 0.608 19.639 19.000 0.052 0.000 1.020 179 A HN 0.232 nan 8.150 nan 0.000 0.494 180 E N -0.185 119.977 120.200 -0.062 0.000 2.408 180 E HA 0.615 4.993 4.350 0.047 0.000 0.275 180 E C -1.632 174.956 176.600 -0.019 0.000 0.935 180 E CA -0.656 55.748 56.400 0.007 0.000 0.775 180 E CB 0.799 30.559 29.700 0.100 0.000 1.277 180 E HN 0.376 nan 8.360 nan 0.000 0.455 181 F N 2.060 122.111 119.950 0.168 0.000 2.412 181 F HA 0.242 4.798 4.527 0.048 0.000 0.348 181 F C -0.010 175.766 175.800 -0.040 0.000 1.102 181 F CA -0.168 57.887 58.000 0.092 0.000 1.196 181 F CB 0.513 39.593 39.000 0.133 0.000 1.144 181 F HN 0.353 nan 8.300 nan 0.000 0.541 182 Y N 4.509 124.775 120.300 -0.056 0.000 2.365 182 Y HA 0.283 4.865 4.550 0.054 0.000 0.340 182 Y C -0.588 175.142 175.900 -0.283 0.000 1.016 182 Y CA -0.533 57.458 58.100 -0.182 0.000 1.196 182 Y CB -0.008 38.166 38.460 -0.476 0.000 1.167 182 Y HN 0.428 nan 8.280 nan 0.000 0.509 183 H N 7.393 125.982 119.070 -0.802 0.000 2.727 183 H HA 0.264 4.849 4.556 0.050 0.000 0.330 183 H C -2.527 172.271 175.328 -0.884 0.000 0.986 183 H CA -2.152 53.475 56.048 -0.701 0.000 1.251 183 H CB 1.529 31.006 29.762 -0.474 0.000 1.493 183 H HN 0.556 nan 8.280 nan 0.000 0.515 184 P HA -0.056 nan 4.420 nan 0.000 0.260 184 P C 1.195 178.403 177.300 -0.155 0.000 1.172 184 P CA 1.373 64.335 63.100 -0.230 0.000 0.760 184 P CB 0.456 32.147 31.700 -0.015 0.000 0.773 185 G N 2.214 110.973 108.800 -0.067 0.000 2.299 185 G HA2 -0.296 3.692 3.960 0.047 0.000 0.237 185 G HA3 -0.296 3.692 3.960 0.047 0.000 0.237 185 G C 0.355 175.180 174.900 -0.125 0.000 1.027 185 G CA 0.289 45.353 45.100 -0.060 0.000 0.619 185 G HN 0.739 nan 8.290 nan 0.000 0.513 186 K N 1.654 121.920 120.400 -0.223 0.000 2.489 186 K HA 0.305 4.653 4.320 0.047 0.000 0.278 186 K C -0.130 176.198 176.600 -0.453 0.000 1.000 186 K CA 0.329 56.378 56.287 -0.397 0.000 1.012 186 K CB 0.125 32.263 32.500 -0.603 0.000 0.903 186 K HN 0.395 nan 8.250 nan 0.000 0.485 187 E N 3.047 123.000 120.200 -0.411 0.000 2.130 187 E HA 0.135 4.514 4.350 0.047 0.000 0.284 187 E C -1.229 175.127 176.600 -0.407 0.000 1.018 187 E CA -0.316 55.905 56.400 -0.299 0.000 0.817 187 E CB 0.608 30.216 29.700 -0.153 0.000 1.078 187 E HN 0.354 nan 8.360 nan 0.000 0.396 188 Y N 1.552 121.701 120.300 -0.252 0.000 2.403 188 Y HA 0.176 4.755 4.550 0.049 0.000 0.323 188 Y C 0.880 176.774 175.900 -0.008 0.000 1.226 188 Y CA -0.972 57.008 58.100 -0.200 0.000 1.235 188 Y CB 0.745 38.897 38.460 -0.512 0.000 1.248 188 Y HN 0.417 nan 8.280 nan 0.000 0.489 189 N N 0.860 119.698 118.700 0.230 0.000 2.454 189 N HA -0.030 4.738 4.740 0.047 0.000 0.260 189 N C 0.628 176.311 175.510 0.288 0.000 1.218 189 N CA 0.200 53.369 53.050 0.198 0.000 0.904 189 N CB 1.227 39.808 38.487 0.157 0.000 1.065 189 N HN 0.630 nan 8.380 nan 0.000 0.462 190 V N 1.881 121.920 119.914 0.210 0.000 3.541 190 V HA 0.185 4.333 4.120 0.047 0.000 0.267 190 V C 0.856 176.987 176.094 0.062 0.000 1.213 190 V CA 0.596 62.992 62.300 0.161 0.000 1.149 190 V CB -0.396 31.491 31.823 0.106 0.000 0.822 190 V HN 0.453 nan 8.190 nan 0.000 0.462 191 R N 1.920 122.464 120.500 0.072 0.000 4.164 191 R HA 0.481 4.850 4.340 0.047 0.000 0.195 191 R C -0.338 175.986 176.300 0.040 0.000 1.712 191 R CA 0.203 56.330 56.100 0.043 0.000 1.457 191 R CB 0.261 30.590 30.300 0.048 0.000 1.387 191 R HN 0.645 nan 8.270 nan 0.000 0.785 192 V N -2.944 116.978 119.914 0.013 0.000 3.167 192 V HA 0.943 5.091 4.120 0.047 0.000 0.310 192 V C 0.339 176.416 176.094 -0.028 0.000 1.207 192 V CA -0.664 61.633 62.300 -0.005 0.000 1.059 192 V CB 1.435 33.262 31.823 0.006 0.000 1.079 192 V HN 0.571 nan 8.190 nan 0.000 0.446 193 A N 0.813 123.614 122.820 -0.032 0.000 6.226 193 A HA 0.063 4.412 4.320 0.047 0.000 0.254 193 A C 0.276 177.868 177.584 0.014 0.000 2.160 193 A CA 0.836 52.870 52.037 -0.005 0.000 0.705 193 A CB -2.339 16.678 19.000 0.028 0.000 1.036 193 A HN 2.392 nan 8.150 nan 0.000 0.366 194 S N -1.265 114.474 115.700 0.066 0.000 2.542 194 S HA 0.615 5.114 4.470 0.047 0.000 0.293 194 S C 1.018 175.659 174.600 0.069 0.000 1.089 194 S CA 0.073 58.300 58.200 0.045 0.000 0.961 194 S CB 1.817 65.042 63.200 0.041 0.000 1.062 194 S HN 0.945 nan 8.310 nan 0.000 0.483 195 R N 0.748 121.171 120.500 -0.128 0.000 2.112 195 R HA -0.204 4.165 4.340 0.047 0.000 0.242 195 R C 0.975 177.241 176.300 -0.058 0.000 1.137 195 R CA 2.185 58.185 56.100 -0.166 0.000 0.944 195 R CB -0.514 29.599 30.300 -0.311 0.000 0.857 195 R HN 0.758 nan 8.270 nan 0.000 0.435 196 Y N -0.934 119.412 120.300 0.077 0.000 2.569 196 Y HA -0.093 4.484 4.550 0.046 0.000 0.293 196 Y C 1.161 176.877 175.900 -0.307 0.000 1.144 196 Y CA 0.616 58.631 58.100 -0.142 0.000 1.321 196 Y CB -0.190 38.069 38.460 -0.336 0.000 0.982 196 Y HN 0.092 nan 8.280 nan 0.000 0.558 197 F N -0.607 119.528 119.950 0.309 0.000 2.661 197 F HA 0.260 4.814 4.527 0.046 0.000 0.306 197 F C 0.661 176.639 175.800 0.296 0.000 1.094 197 F CA -0.918 57.268 58.000 0.310 0.000 1.254 197 F CB 0.078 39.191 39.000 0.189 0.000 1.040 197 F HN -0.337 nan 8.300 nan 0.000 0.562 198 K N 1.406 121.977 120.400 0.284 0.000 2.368 198 K HA 0.332 4.680 4.320 0.047 0.000 0.282 198 K C 0.804 177.331 176.600 -0.121 0.000 1.035 198 K CA -0.233 56.100 56.287 0.077 0.000 0.973 198 K CB 0.764 33.257 32.500 -0.012 0.000 0.957 198 K HN 0.224 nan 8.250 nan 0.000 0.474 199 G N 3.288 111.879 108.800 -0.349 0.000 2.594 199 G HA2 0.050 4.039 3.960 0.047 0.000 0.243 199 G HA3 0.050 4.039 3.960 0.047 0.000 0.243 199 G C -1.718 172.727 174.900 -0.758 0.000 1.229 199 G CA -1.233 43.291 45.100 -0.960 0.000 0.843 199 G HN 0.365 nan 8.290 nan 0.000 0.578 200 P HA -0.141 nan 4.420 nan 0.000 0.218 200 P C 1.896 179.079 177.300 -0.194 0.000 1.148 200 P CA 1.452 64.271 63.100 -0.468 0.000 0.822 200 P CB 0.190 31.612 31.700 -0.463 0.000 0.784 201 E N 0.447 120.525 120.200 -0.203 0.000 2.097 201 E HA -0.185 4.194 4.350 0.047 0.000 0.196 201 E C 1.911 178.445 176.600 -0.110 0.000 1.000 201 E CA 1.349 57.694 56.400 -0.091 0.000 0.804 201 E CB -1.439 28.124 29.700 -0.228 0.000 0.740 201 E HN 0.295 nan 8.360 nan 0.000 0.454 202 L N 0.304 121.406 121.223 -0.202 0.000 2.109 202 L HA -0.042 4.326 4.340 0.047 0.000 0.207 202 L C 2.753 179.580 176.870 -0.071 0.000 1.086 202 L CA 0.709 55.462 54.840 -0.145 0.000 0.760 202 L CB -0.406 41.529 42.059 -0.207 0.000 0.910 202 L HN 0.063 nan 8.230 nan 0.000 0.437 203 L N -0.169 121.001 121.223 -0.089 0.000 2.395 203 L HA -0.045 4.324 4.340 0.047 0.000 0.218 203 L C 1.831 178.707 176.870 0.010 0.000 1.130 203 L CA 0.351 55.171 54.840 -0.033 0.000 0.826 203 L CB -0.178 41.846 42.059 -0.059 0.000 0.941 203 L HN 0.241 nan 8.230 nan 0.000 0.451 204 V N -5.354 114.563 119.914 0.006 0.000 3.319 204 V HA 0.228 4.376 4.120 0.047 0.000 0.317 204 V C 0.155 176.256 176.094 0.012 0.000 1.411 204 V CA -0.399 61.912 62.300 0.018 0.000 1.112 204 V CB -0.118 31.726 31.823 0.036 0.000 1.031 204 V HN 0.376 nan 8.190 nan 0.000 0.448 205 D N 0.446 120.857 120.400 0.020 0.000 2.800 205 D HA -0.201 4.467 4.640 0.047 0.000 0.232 205 D C 0.089 176.407 176.300 0.030 0.000 1.137 205 D CA 1.011 55.030 54.000 0.032 0.000 0.718 205 D CB -0.817 40.003 40.800 0.034 0.000 1.084 205 D HN 0.601 nan 8.370 nan 0.000 0.432 206 L N 0.987 122.221 121.223 0.019 0.000 2.325 206 L HA 0.055 4.424 4.340 0.047 0.000 0.284 206 L C 1.577 178.505 176.870 0.097 0.000 1.089 206 L CA 0.081 54.925 54.840 0.007 0.000 0.836 206 L CB 0.490 42.502 42.059 -0.079 0.000 1.184 206 L HN -0.026 nan 8.230 nan 0.000 0.444 207 Q N 1.425 121.274 119.800 0.082 0.000 2.376 207 Q HA -0.012 4.357 4.340 0.047 0.000 0.206 207 Q C -0.080 175.916 176.000 -0.006 0.000 0.921 207 Q CA 0.379 56.243 55.803 0.102 0.000 0.911 207 Q CB 0.402 29.164 28.738 0.039 0.000 1.032 207 Q HN 0.766 nan 8.270 nan 0.000 0.510 208 D N 0.594 120.996 120.400 0.004 0.000 2.994 208 D HA -0.018 4.651 4.640 0.047 0.000 0.240 208 D C -0.129 176.189 176.300 0.029 0.000 1.195 208 D CA -0.340 53.666 54.000 0.009 0.000 0.957 208 D CB -0.739 40.086 40.800 0.042 0.000 1.105 208 D HN 0.151 nan 8.370 nan 0.000 0.477 209 Y N -0.504 119.813 120.300 0.028 0.000 2.418 209 Y HA 0.563 5.140 4.550 0.045 0.000 0.327 209 Y C 0.309 176.150 175.900 -0.098 0.000 1.309 209 Y CA -1.049 56.953 58.100 -0.164 0.000 1.423 209 Y CB 0.674 38.980 38.460 -0.257 0.000 1.423 209 Y HN 0.103 nan 8.280 nan 0.000 0.532 210 D N -1.810 118.619 120.400 0.048 0.000 2.895 210 D HA 0.068 4.736 4.640 0.047 0.000 0.320 210 D C 0.360 176.470 176.300 -0.316 0.000 1.249 210 D CA -0.739 53.040 54.000 -0.369 0.000 0.997 210 D CB 0.115 40.483 40.800 -0.720 0.000 1.430 210 D HN 0.600 nan 8.370 nan 0.000 0.558 211 Y N 0.966 121.051 120.300 -0.358 0.000 2.173 211 Y HA -0.294 4.289 4.550 0.055 0.000 0.282 211 Y C 2.909 178.615 175.900 -0.324 0.000 1.192 211 Y CA 1.990 59.776 58.100 -0.523 0.000 1.176 211 Y CB -0.828 37.075 38.460 -0.929 0.000 0.969 211 Y HN 0.370 nan 8.280 nan 0.000 0.519 212 S N 0.531 116.221 115.700 -0.017 0.000 2.407 212 S HA -0.291 4.207 4.470 0.047 0.000 0.235 212 S C 1.915 176.570 174.600 0.091 0.000 1.036 212 S CA 1.413 59.657 58.200 0.074 0.000 1.013 212 S CB -1.047 62.245 63.200 0.152 0.000 0.820 212 S HN 0.486 nan 8.310 nan 0.000 0.476 213 L N 2.548 123.783 121.223 0.019 0.000 2.043 213 L HA -0.163 4.206 4.340 0.047 0.000 0.212 213 L C 1.563 178.488 176.870 0.091 0.000 1.075 213 L CA 2.206 57.032 54.840 -0.023 0.000 0.752 213 L CB -0.928 40.998 42.059 -0.221 0.000 0.891 213 L HN 0.083 nan 8.230 nan 0.000 0.432 214 D N -0.881 119.588 120.400 0.115 0.000 2.219 214 D HA -0.133 4.536 4.640 0.047 0.000 0.205 214 D C 2.153 178.544 176.300 0.152 0.000 0.970 214 D CA 1.111 55.207 54.000 0.161 0.000 0.851 214 D CB -0.059 40.908 40.800 0.278 0.000 0.943 214 D HN 0.374 nan 8.370 nan 0.000 0.488 215 M N -0.744 118.951 119.600 0.160 0.000 2.254 215 M HA -0.080 4.428 4.480 0.047 0.000 0.265 215 M C 2.096 178.447 176.300 0.085 0.000 1.066 215 M CA 0.589 55.952 55.300 0.106 0.000 1.123 215 M CB -1.081 31.581 32.600 0.103 0.000 1.388 215 M HN 0.283 nan 8.290 nan 0.000 0.425 216 W N 1.509 122.811 121.300 0.004 0.000 2.354 216 W HA -0.171 4.516 4.660 0.046 0.000 0.315 216 W C 2.023 178.582 176.519 0.067 0.000 1.206 216 W CA 1.863 59.213 57.345 0.010 0.000 1.290 216 W CB -0.500 28.954 29.460 -0.009 0.000 1.152 216 W HN 0.202 nan 8.180 nan 0.000 0.489 217 S N 1.480 117.358 115.700 0.298 0.000 2.365 217 S HA -0.264 4.235 4.470 0.047 0.000 0.225 217 S C 1.756 176.440 174.600 0.141 0.000 1.039 217 S CA 1.770 60.143 58.200 0.289 0.000 1.033 217 S CB -1.040 62.295 63.200 0.224 0.000 0.887 217 S HN 0.286 nan 8.310 nan 0.000 0.447 218 L N 2.120 123.365 121.223 0.037 0.000 2.013 218 L HA -0.074 4.295 4.340 0.047 0.000 0.212 218 L C 2.327 179.152 176.870 -0.075 0.000 1.073 218 L CA 2.224 57.051 54.840 -0.021 0.000 0.753 218 L CB -1.407 40.628 42.059 -0.040 0.000 0.890 218 L HN 0.321 nan 8.230 nan 0.000 0.432 219 G N -1.284 107.389 108.800 -0.211 0.000 2.469 219 G HA2 -0.319 3.670 3.960 0.047 0.000 0.219 219 G HA3 -0.319 3.670 3.960 0.047 0.000 0.219 219 G C 1.589 176.288 174.900 -0.335 0.000 1.150 219 G CA 1.183 46.063 45.100 -0.367 0.000 0.763 219 G HN 0.573 nan 8.290 nan 0.000 0.561 220 C N 0.012 119.167 119.300 -0.242 0.000 2.432 220 C HA 0.024 4.512 4.460 0.047 0.000 0.277 220 C C 2.776 177.801 174.990 0.058 0.000 1.249 220 C CA 1.166 60.145 59.018 -0.065 0.000 1.725 220 C CB -0.933 26.896 27.740 0.147 0.000 2.028 220 C HN 0.578 nan 8.230 nan 0.000 0.477 221 M N -0.210 119.534 119.600 0.240 0.000 2.106 221 M HA -0.201 4.308 4.480 0.047 0.000 0.259 221 M C 2.032 178.369 176.300 0.061 0.000 1.068 221 M CA 2.121 57.557 55.300 0.226 0.000 1.100 221 M CB -0.385 32.293 32.600 0.131 0.000 1.351 221 M HN 0.413 nan 8.290 nan 0.000 0.404 222 F N 0.719 120.555 119.950 -0.189 0.000 2.146 222 F HA -0.005 4.561 4.527 0.065 0.000 0.298 222 F C 2.252 177.784 175.800 -0.446 0.000 1.096 222 F CA 1.372 59.200 58.000 -0.286 0.000 1.275 222 F CB -0.812 38.000 39.000 -0.313 0.000 1.008 222 F HN 0.191 nan 8.300 nan 0.000 0.480 223 A N 0.388 122.812 122.820 -0.660 0.000 1.908 223 A HA -0.096 4.253 4.320 0.047 0.000 0.218 223 A C 2.530 179.724 177.584 -0.650 0.000 1.181 223 A CA 1.825 53.251 52.037 -1.019 0.000 0.627 223 A CB -1.829 16.184 19.000 -1.645 0.000 0.818 223 A HN 0.504 nan 8.150 nan 0.000 0.445 224 G N -0.653 107.963 108.800 -0.308 0.000 2.440 224 G HA2 -0.250 3.738 3.960 0.047 0.000 0.218 224 G HA3 -0.250 3.738 3.960 0.047 0.000 0.218 224 G C 1.656 176.518 174.900 -0.064 0.000 1.154 224 G CA 1.322 46.410 45.100 -0.021 0.000 0.767 224 G HN 0.490 nan 8.290 nan 0.000 0.552 225 M N 0.491 119.982 119.600 -0.182 0.000 2.059 225 M HA 0.025 4.534 4.480 0.047 0.000 0.259 225 M C 2.679 178.751 176.300 -0.380 0.000 1.072 225 M CA 1.707 56.869 55.300 -0.231 0.000 1.117 225 M CB -0.513 31.909 32.600 -0.297 0.000 1.320 225 M HN 0.444 nan 8.290 nan 0.000 0.408 226 I N -2.600 117.532 120.570 -0.731 0.000 2.394 226 I HA -0.170 4.029 4.170 0.047 0.000 0.251 226 I C 1.444 177.163 176.117 -0.664 0.000 1.136 226 I CA 1.513 62.310 61.300 -0.840 0.000 1.425 226 I CB -0.453 36.779 38.000 -1.281 0.000 1.079 226 I HN 0.051 nan 8.210 nan 0.000 0.425 227 F N 1.570 121.338 119.950 -0.303 0.000 2.776 227 F HA 0.332 4.889 4.527 0.049 0.000 0.300 227 F C 0.633 176.419 175.800 -0.022 0.000 1.116 227 F CA -0.478 57.454 58.000 -0.113 0.000 1.375 227 F CB -0.141 38.841 39.000 -0.030 0.000 1.109 227 F HN -0.020 nan 8.300 nan 0.000 0.585 228 R N 1.168 121.719 120.500 0.086 0.000 3.264 228 R HA -0.244 4.124 4.340 0.047 0.000 0.251 228 R C -0.199 176.174 176.300 0.122 0.000 0.971 228 R CA 0.349 56.507 56.100 0.097 0.000 0.658 228 R CB -2.233 28.126 30.300 0.098 0.000 1.095 228 R HN 0.416 nan 8.270 nan 0.000 0.443 229 K N 1.096 121.586 120.400 0.149 0.000 2.705 229 K HA 0.251 4.599 4.320 0.047 0.000 0.238 229 K C -0.954 175.704 176.600 0.097 0.000 0.996 229 K CA -0.269 56.087 56.287 0.116 0.000 1.007 229 K CB 1.017 33.615 32.500 0.164 0.000 1.206 229 K HN 0.149 nan 8.250 nan 0.000 0.488 230 E N 4.412 124.634 120.200 0.036 0.000 2.224 230 E HA 0.334 4.712 4.350 0.047 0.000 0.265 230 E C -2.342 174.204 176.600 -0.090 0.000 0.878 230 E CA -2.084 54.351 56.400 0.058 0.000 0.759 230 E CB 1.853 31.672 29.700 0.197 0.000 1.164 230 E HN 0.432 nan 8.360 nan 0.000 0.414 231 P HA 0.054 nan 4.420 nan 0.000 0.274 231 P C 0.097 177.313 177.300 -0.140 0.000 1.237 231 P CA -0.391 62.623 63.100 -0.143 0.000 0.793 231 P CB 0.893 32.355 31.700 -0.396 0.000 0.977 232 F N 0.991 120.780 119.950 -0.268 0.000 2.075 232 F HA 0.031 4.590 4.527 0.052 0.000 0.297 232 F C 0.819 176.332 175.800 -0.478 0.000 1.113 232 F CA 1.091 58.838 58.000 -0.423 0.000 1.218 232 F CB -0.342 38.290 39.000 -0.614 0.000 0.984 232 F HN 0.102 nan 8.300 nan 0.000 0.472 233 F N 0.097 120.007 119.950 -0.068 0.000 2.313 233 F HA 0.170 4.724 4.527 0.045 0.000 0.369 233 F C -0.694 175.105 175.800 -0.002 0.000 1.109 233 F CA -0.670 57.297 58.000 -0.055 0.000 1.132 233 F CB 0.239 39.302 39.000 0.106 0.000 1.291 233 F HN -0.134 nan 8.300 nan 0.000 0.496 234 Y N 3.619 123.873 120.300 -0.076 0.000 2.921 234 Y HA 0.558 5.136 4.550 0.047 0.000 0.346 234 Y C 0.232 176.101 175.900 -0.052 0.000 1.182 234 Y CA -1.514 56.459 58.100 -0.211 0.000 1.319 234 Y CB 0.210 38.493 38.460 -0.294 0.000 1.403 234 Y HN 0.522 nan 8.280 nan 0.000 0.554 235 G N 1.677 110.506 108.800 0.048 0.000 2.448 235 G HA2 0.146 4.134 3.960 0.047 0.000 0.285 235 G HA3 0.146 4.134 3.960 0.047 0.000 0.285 235 G C 0.092 174.979 174.900 -0.021 0.000 1.176 235 G CA -0.377 44.673 45.100 -0.084 0.000 0.852 235 G HN 0.846 nan 8.290 nan 0.000 0.530 236 H N -0.299 118.715 119.070 -0.093 0.000 2.415 236 H HA 0.067 4.652 4.556 0.048 0.000 0.297 236 H C 0.377 175.697 175.328 -0.013 0.000 1.048 236 H CA 0.814 56.822 56.048 -0.067 0.000 1.365 236 H CB 0.589 30.294 29.762 -0.095 0.000 1.421 236 H HN 0.669 nan 8.280 nan 0.000 0.533 237 D N -1.670 118.793 120.400 0.105 0.000 2.732 237 D HA 0.045 4.714 4.640 0.047 0.000 0.292 237 D C 0.343 176.655 176.300 0.021 0.000 1.135 237 D CA -0.773 53.247 54.000 0.034 0.000 1.071 237 D CB 0.194 40.994 40.800 0.001 0.000 1.457 237 D HN -0.236 nan 8.370 nan 0.000 0.547 238 N N -0.809 117.877 118.700 -0.023 0.000 2.244 238 N HA -0.104 4.665 4.740 0.047 0.000 0.183 238 N C 1.408 176.976 175.510 0.097 0.000 1.016 238 N CA 0.995 54.047 53.050 0.003 0.000 0.866 238 N CB -0.514 37.953 38.487 -0.034 0.000 0.980 238 N HN 0.506 nan 8.380 nan 0.000 0.430 239 H N -0.626 118.445 119.070 0.002 0.000 2.357 239 H HA -0.064 4.521 4.556 0.047 0.000 0.301 239 H C 1.228 176.556 175.328 -0.001 0.000 1.082 239 H CA 0.865 56.914 56.048 0.001 0.000 1.342 239 H CB 0.197 29.963 29.762 0.006 0.000 1.389 239 H HN 0.149 nan 8.280 nan 0.000 0.511 240 D N 0.255 120.728 120.400 0.122 0.000 2.178 240 D HA -0.146 4.522 4.640 0.047 0.000 0.202 240 D C 2.249 178.562 176.300 0.022 0.000 0.974 240 D CA 0.695 54.718 54.000 0.039 0.000 0.841 240 D CB 0.090 40.885 40.800 -0.009 0.000 0.953 240 D HN 0.142 nan 8.370 nan 0.000 0.478 241 Q N -0.122 119.707 119.800 0.048 0.000 2.084 241 Q HA -0.092 4.276 4.340 0.047 0.000 0.202 241 Q C 1.985 177.997 176.000 0.021 0.000 0.978 241 Q CA 1.003 56.842 55.803 0.059 0.000 0.844 241 Q CB -0.636 28.142 28.738 0.067 0.000 0.898 241 Q HN 0.368 nan 8.270 nan 0.000 0.426 242 L N -0.708 120.527 121.223 0.019 0.000 2.083 242 L HA -0.103 4.265 4.340 0.047 0.000 0.209 242 L C 2.059 178.937 176.870 0.014 0.000 1.083 242 L CA 1.359 56.200 54.840 0.002 0.000 0.752 242 L CB -0.569 41.497 42.059 0.012 0.000 0.899 242 L HN 0.129 nan 8.230 nan 0.000 0.433 243 V N -0.449 119.474 119.914 0.015 0.000 2.343 243 V HA -0.249 3.900 4.120 0.047 0.000 0.247 243 V C 2.651 178.725 176.094 -0.034 0.000 1.051 243 V CA 1.580 63.879 62.300 -0.001 0.000 1.036 243 V CB -0.798 31.026 31.823 0.002 0.000 0.654 243 V HN 0.374 nan 8.190 nan 0.000 0.451 244 K N 0.058 120.455 120.400 -0.006 0.000 2.097 244 K HA -0.038 4.311 4.320 0.047 0.000 0.206 244 K C 2.001 178.679 176.600 0.130 0.000 1.049 244 K CA 1.446 57.760 56.287 0.044 0.000 0.933 244 K CB -0.591 31.965 32.500 0.094 0.000 0.717 244 K HN 0.443 nan 8.250 nan 0.000 0.442 245 I N 0.889 121.464 120.570 0.008 0.000 2.179 245 I HA -0.250 3.949 4.170 0.047 0.000 0.242 245 I C 2.356 178.509 176.117 0.061 0.000 1.088 245 I CA 1.242 62.455 61.300 -0.144 0.000 1.357 245 I CB -0.399 37.425 38.000 -0.293 0.000 1.051 245 I HN 0.036 nan 8.210 nan 0.000 0.409 246 A N 0.484 123.361 122.820 0.096 0.000 2.015 246 A HA -0.172 4.176 4.320 0.047 0.000 0.219 246 A C 2.208 179.813 177.584 0.036 0.000 1.163 246 A CA 1.314 53.449 52.037 0.164 0.000 0.646 246 A CB -0.386 18.702 19.000 0.148 0.000 0.806 246 A HN 0.331 nan 8.150 nan 0.000 0.448 247 K N -0.586 119.739 120.400 -0.125 0.000 2.432 247 K HA 0.068 4.417 4.320 0.047 0.000 0.196 247 K C 1.363 177.946 176.600 -0.029 0.000 1.038 247 K CA 0.874 57.015 56.287 -0.242 0.000 0.986 247 K CB 0.080 32.375 32.500 -0.341 0.000 0.782 247 K HN 0.384 nan 8.250 nan 0.000 0.485 248 V N 0.581 120.545 119.914 0.084 0.000 2.627 248 V HA -0.046 4.102 4.120 0.047 0.000 0.239 248 V C 1.791 177.885 176.094 0.001 0.000 1.077 248 V CA 0.734 63.109 62.300 0.125 0.000 1.103 248 V CB -0.047 31.983 31.823 0.345 0.000 0.802 248 V HN 0.190 nan 8.190 nan 0.000 0.482 249 L N 0.591 121.833 121.223 0.031 0.000 2.492 249 L HA 0.367 4.735 4.340 0.047 0.000 0.223 249 L C 1.136 178.070 176.870 0.107 0.000 1.132 249 L CA 0.859 55.677 54.840 -0.036 0.000 0.850 249 L CB -0.893 41.000 42.059 -0.277 0.000 0.966 249 L HN 0.581 nan 8.230 nan 0.000 0.454 250 G N 0.372 109.264 108.800 0.154 0.000 2.733 250 G HA2 -0.259 3.729 3.960 0.047 0.000 0.686 250 G HA3 -0.259 3.729 3.960 0.047 0.000 0.686 250 G C 0.583 175.636 174.900 0.255 0.000 1.373 250 G CA -0.090 45.118 45.100 0.180 0.000 0.838 250 G HN 0.221 nan 8.290 nan 0.000 0.588 251 T N -1.913 112.752 114.554 0.185 0.000 3.043 251 T HA 0.077 4.455 4.350 0.047 0.000 0.263 251 T C 1.538 176.273 174.700 0.060 0.000 1.094 251 T CA 1.719 63.891 62.100 0.120 0.000 1.127 251 T CB 0.044 68.968 68.868 0.094 0.000 0.905 251 T HN 0.482 nan 8.240 nan 0.000 0.490 252 D N 2.124 122.574 120.400 0.083 0.000 2.097 252 D HA -0.012 4.656 4.640 0.047 0.000 0.195 252 D C 2.453 178.797 176.300 0.073 0.000 0.989 252 D CA 1.501 55.538 54.000 0.062 0.000 0.827 252 D CB -0.942 39.898 40.800 0.066 0.000 0.966 252 D HN 0.538 nan 8.370 nan 0.000 0.456 253 G N 0.990 109.884 108.800 0.157 0.000 2.442 253 G HA2 -0.238 3.750 3.960 0.047 0.000 0.219 253 G HA3 -0.238 3.750 3.960 0.047 0.000 0.219 253 G C 1.598 176.493 174.900 -0.009 0.000 1.141 253 G CA 0.623 45.868 45.100 0.242 0.000 0.763 253 G HN 0.213 nan 8.290 nan 0.000 0.554 254 L N 1.164 122.149 121.223 -0.397 0.000 2.017 254 L HA -0.016 4.353 4.340 0.047 0.000 0.208 254 L C 2.355 179.103 176.870 -0.204 0.000 1.073 254 L CA 2.177 56.560 54.840 -0.761 0.000 0.745 254 L CB -1.093 40.597 42.059 -0.616 0.000 0.894 254 L HN 0.312 nan 8.230 nan 0.000 0.432 255 N N -1.355 117.288 118.700 -0.094 0.000 2.084 255 N HA -0.185 4.583 4.740 0.047 0.000 0.190 255 N C 1.803 177.310 175.510 -0.005 0.000 1.030 255 N CA 1.477 54.505 53.050 -0.037 0.000 0.849 255 N CB -0.176 38.298 38.487 -0.022 0.000 1.012 255 N HN 0.197 nan 8.380 nan 0.000 0.423 256 V N 0.772 120.702 119.914 0.027 0.000 2.278 256 V HA -0.307 3.842 4.120 0.047 0.000 0.251 256 V C 1.947 178.094 176.094 0.089 0.000 1.062 256 V CA 1.832 64.164 62.300 0.054 0.000 1.038 256 V CB -0.768 31.106 31.823 0.085 0.000 0.646 256 V HN 0.403 nan 8.190 nan 0.000 0.447 257 Y N 0.388 120.684 120.300 -0.006 0.000 2.145 257 Y HA -0.207 4.372 4.550 0.048 0.000 0.286 257 Y C 2.206 178.175 175.900 0.116 0.000 1.145 257 Y CA 1.679 59.827 58.100 0.079 0.000 1.148 257 Y CB -0.398 38.080 38.460 0.030 0.000 0.981 257 Y HN 0.156 nan 8.280 nan 0.000 0.507 258 L N 0.312 121.463 121.223 -0.120 0.000 2.046 258 L HA -0.265 4.104 4.340 0.047 0.000 0.208 258 L C 2.202 178.998 176.870 -0.123 0.000 1.077 258 L CA 1.552 56.281 54.840 -0.186 0.000 0.747 258 L CB -0.638 41.363 42.059 -0.097 0.000 0.896 258 L HN 0.313 nan 8.230 nan 0.000 0.432 259 N N 0.019 118.670 118.700 -0.082 0.000 2.250 259 N HA -0.165 4.604 4.740 0.047 0.000 0.181 259 N C 1.767 177.210 175.510 -0.111 0.000 1.017 259 N CA 0.861 53.865 53.050 -0.076 0.000 0.866 259 N CB -0.050 38.406 38.487 -0.052 0.000 0.985 259 N HN 0.332 nan 8.380 nan 0.000 0.429 260 K N 0.615 120.923 120.400 -0.153 0.000 2.044 260 K HA -0.153 4.196 4.320 0.047 0.000 0.210 260 K C 0.789 177.122 176.600 -0.445 0.000 1.049 260 K CA 1.446 57.545 56.287 -0.313 0.000 0.927 260 K CB -0.121 32.143 32.500 -0.393 0.000 0.713 260 K HN 0.193 nan 8.250 nan 0.000 0.443 261 Y N 0.430 120.633 120.300 -0.162 0.000 2.493 261 Y HA 0.275 4.852 4.550 0.045 0.000 0.275 261 Y C -0.205 175.623 175.900 -0.121 0.000 1.183 261 Y CA -0.236 57.779 58.100 -0.140 0.000 1.258 261 Y CB 0.335 38.678 38.460 -0.196 0.000 1.108 261 Y HN 0.013 nan 8.280 nan 0.000 0.521 262 R N 0.526 121.005 120.500 -0.034 0.000 3.333 262 R HA -0.199 4.169 4.340 0.047 0.000 0.256 262 R C -0.957 175.327 176.300 -0.026 0.000 1.010 262 R CA 0.484 56.564 56.100 -0.032 0.000 0.680 262 R CB -2.415 27.872 30.300 -0.021 0.000 1.102 262 R HN 0.362 nan 8.270 nan 0.000 0.440 263 I N 0.740 121.280 120.570 -0.049 0.000 2.359 263 I HA 0.184 4.382 4.170 0.047 0.000 0.294 263 I C 0.552 176.638 176.117 -0.051 0.000 0.987 263 I CA -0.347 60.921 61.300 -0.054 0.000 1.225 263 I CB 1.545 39.489 38.000 -0.093 0.000 1.366 263 I HN 0.049 nan 8.210 nan 0.000 0.466 264 E N 6.624 126.802 120.200 -0.037 0.000 2.145 264 E HA 0.414 4.793 4.350 0.047 0.000 0.270 264 E C -1.035 175.544 176.600 -0.035 0.000 0.906 264 E CA -0.723 55.656 56.400 -0.035 0.000 0.761 264 E CB 2.018 31.702 29.700 -0.027 0.000 1.116 264 E HN 0.445 nan 8.360 nan 0.000 0.408 265 L N 3.639 124.835 121.223 -0.044 0.000 2.410 265 L HA 0.032 4.401 4.340 0.047 0.000 0.273 265 L C 0.456 177.293 176.870 -0.054 0.000 1.144 265 L CA -0.378 54.429 54.840 -0.055 0.000 0.863 265 L CB -0.161 41.855 42.059 -0.070 0.000 1.140 265 L HN 0.593 nan 8.230 nan 0.000 0.463 266 D N 3.875 124.244 120.400 -0.052 0.000 2.472 266 D HA -0.008 4.660 4.640 0.047 0.000 0.237 266 D C -1.891 174.372 176.300 -0.062 0.000 1.141 266 D CA -1.154 52.823 54.000 -0.039 0.000 0.875 266 D CB 0.524 41.320 40.800 -0.006 0.000 1.192 266 D HN 0.201 nan 8.370 nan 0.000 0.450 267 P HA -0.236 nan 4.420 nan 0.000 0.217 267 P C 1.220 178.491 177.300 -0.049 0.000 1.151 267 P CA 1.459 64.537 63.100 -0.037 0.000 0.849 267 P CB 0.066 31.754 31.700 -0.019 0.000 0.787 268 Q N -1.262 118.507 119.800 -0.052 0.000 2.083 268 Q HA -0.080 4.289 4.340 0.047 0.000 0.198 268 Q C 2.141 178.064 176.000 -0.127 0.000 0.969 268 Q CA 0.899 56.673 55.803 -0.049 0.000 0.838 268 Q CB -1.464 27.280 28.738 0.011 0.000 0.900 268 Q HN 0.247 nan 8.270 nan 0.000 0.436 269 L N 1.731 122.784 121.223 -0.284 0.000 1.994 269 L HA -0.144 4.224 4.340 0.047 0.000 0.208 269 L C 2.197 178.959 176.870 -0.179 0.000 1.071 269 L CA 1.977 56.571 54.840 -0.409 0.000 0.745 269 L CB -0.830 40.879 42.059 -0.585 0.000 0.892 269 L HN 0.260 nan 8.230 nan 0.000 0.431 270 E N -0.867 119.257 120.200 -0.126 0.000 2.171 270 E HA -0.254 4.125 4.350 0.047 0.000 0.197 270 E C 1.925 178.496 176.600 -0.047 0.000 0.997 270 E CA 1.245 57.602 56.400 -0.072 0.000 0.810 270 E CB -0.019 29.646 29.700 -0.058 0.000 0.738 270 E HN 0.644 nan 8.360 nan 0.000 0.467 271 A N 0.477 123.269 122.820 -0.047 0.000 1.935 271 A HA -0.019 4.330 4.320 0.047 0.000 0.214 271 A C 2.129 179.708 177.584 -0.009 0.000 1.178 271 A CA 0.345 52.366 52.037 -0.025 0.000 0.640 271 A CB -0.352 18.635 19.000 -0.020 0.000 0.825 271 A HN 0.226 nan 8.150 nan 0.000 0.447 272 L N -0.411 120.803 121.223 -0.015 0.000 2.017 272 L HA -0.165 4.204 4.340 0.047 0.000 0.208 272 L C 2.543 179.442 176.870 0.047 0.000 1.073 272 L CA 1.154 56.002 54.840 0.013 0.000 0.745 272 L CB -0.448 41.614 42.059 0.005 0.000 0.894 272 L HN 0.245 nan 8.230 nan 0.000 0.432 273 V N -0.425 119.508 119.914 0.032 0.000 2.332 273 V HA -0.152 3.996 4.120 0.047 0.000 0.248 273 V C 1.679 177.872 176.094 0.166 0.000 1.055 273 V CA 1.470 63.822 62.300 0.087 0.000 1.038 273 V CB -1.274 30.573 31.823 0.039 0.000 0.651 273 V HN 0.746 nan 8.190 nan 0.000 0.450 274 G N 0.054 108.888 108.800 0.057 0.000 2.550 274 G HA2 -0.333 3.656 3.960 0.047 0.000 0.277 274 G HA3 -0.333 3.656 3.960 0.047 0.000 0.277 274 G C 0.096 174.950 174.900 -0.077 0.000 1.190 274 G CA 0.554 45.636 45.100 -0.029 0.000 0.971 274 G HN 0.673 nan 8.290 nan 0.000 0.559 275 R N 0.549 120.882 120.500 -0.279 0.000 2.533 275 R HA 0.571 4.939 4.340 0.047 0.000 0.288 275 R C -1.383 174.628 176.300 -0.482 0.000 1.039 275 R CA -0.642 55.323 56.100 -0.225 0.000 0.909 275 R CB 1.011 31.226 30.300 -0.142 0.000 1.195 275 R HN 0.834 nan 8.270 nan 0.000 0.438 276 H N 1.042 120.121 119.070 0.016 0.000 2.894 276 H HA 0.206 4.790 4.556 0.048 0.000 0.367 276 H C -0.402 174.938 175.328 0.020 0.000 1.144 276 H CA -0.637 55.421 56.048 0.016 0.000 1.180 276 H CB 2.277 32.054 29.762 0.025 0.000 1.758 276 H HN 0.751 nan 8.280 nan 0.000 0.541 277 S N 1.977 117.748 115.700 0.118 0.000 2.614 277 S HA 0.254 4.752 4.470 0.047 0.000 0.265 277 S C 0.498 175.135 174.600 0.062 0.000 1.303 277 S CA -0.931 57.310 58.200 0.068 0.000 1.000 277 S CB 1.744 64.962 63.200 0.030 0.000 0.935 277 S HN 0.627 nan 8.310 nan 0.000 0.551 278 R N 0.625 121.141 120.500 0.026 0.000 2.491 278 R HA 0.192 4.560 4.340 0.047 0.000 0.283 278 R C -0.265 175.994 176.300 -0.068 0.000 1.072 278 R CA -0.238 55.851 56.100 -0.019 0.000 1.048 278 R CB 0.408 30.689 30.300 -0.033 0.000 0.983 278 R HN 0.767 nan 8.270 nan 0.000 0.450 279 K N 6.469 126.805 120.400 -0.107 0.000 2.268 279 K HA 0.296 4.645 4.320 0.047 0.000 0.276 279 K C -2.306 174.172 176.600 -0.205 0.000 1.080 279 K CA -2.015 54.185 56.287 -0.145 0.000 0.910 279 K CB 1.110 33.526 32.500 -0.141 0.000 1.163 279 K HN 0.373 nan 8.250 nan 0.000 0.465 280 P HA -0.060 nan 4.420 nan 0.000 0.266 280 P C -0.242 177.054 177.300 -0.007 0.000 1.195 280 P CA -0.050 62.960 63.100 -0.150 0.000 0.768 280 P CB 0.373 32.043 31.700 -0.050 0.000 0.838 281 W N 1.650 123.079 121.300 0.215 0.000 2.350 281 W HA -0.136 4.556 4.660 0.053 0.000 0.289 281 W C 1.846 178.543 176.519 0.296 0.000 1.215 281 W CA 0.166 57.697 57.345 0.310 0.000 1.236 281 W CB -0.721 28.887 29.460 0.247 0.000 1.130 281 W HN 0.352 nan 8.180 nan 0.000 0.541 282 L N 0.445 121.890 121.223 0.371 0.000 2.362 282 L HA -0.152 4.217 4.340 0.047 0.000 0.219 282 L C 2.192 179.122 176.870 0.100 0.000 1.134 282 L CA 0.735 55.721 54.840 0.243 0.000 0.807 282 L CB -0.513 41.645 42.059 0.165 0.000 0.927 282 L HN -0.141 nan 8.230 nan 0.000 0.447 283 K N -0.248 120.133 120.400 -0.030 0.000 2.442 283 K HA -0.060 4.288 4.320 0.047 0.000 0.198 283 K C 1.480 177.826 176.600 -0.423 0.000 1.042 283 K CA 1.084 57.219 56.287 -0.255 0.000 0.958 283 K CB -0.213 32.052 32.500 -0.393 0.000 0.766 283 K HN 0.283 nan 8.250 nan 0.000 0.474 284 F N -0.062 119.757 119.950 -0.218 0.000 2.776 284 F HA 0.207 4.764 4.527 0.049 0.000 0.300 284 F C 1.245 176.950 175.800 -0.159 0.000 1.116 284 F CA -0.395 57.365 58.000 -0.401 0.000 1.375 284 F CB -0.084 38.235 39.000 -1.136 0.000 1.109 284 F HN -0.085 nan 8.300 nan 0.000 0.585 285 M N 2.125 121.832 119.600 0.178 0.000 2.238 285 M HA 0.184 4.692 4.480 0.047 0.000 0.347 285 M C -0.481 175.899 176.300 0.132 0.000 1.173 285 M CA 0.151 55.599 55.300 0.246 0.000 1.147 285 M CB 0.389 33.123 32.600 0.223 0.000 1.547 285 M HN 0.286 nan 8.290 nan 0.000 0.455 286 N N 2.990 121.775 118.700 0.140 0.000 3.277 286 N HA 0.468 5.236 4.740 0.047 0.000 0.278 286 N C -0.541 175.029 175.510 0.101 0.000 1.544 286 N CA -0.302 52.803 53.050 0.092 0.000 0.869 286 N CB 0.621 39.150 38.487 0.071 0.000 1.584 286 N HN 0.516 nan 8.380 nan 0.000 0.564 287 A N -0.936 121.928 122.820 0.073 0.000 2.172 287 A HA -0.034 4.314 4.320 0.047 0.000 0.216 287 A C 0.687 178.322 177.584 0.085 0.000 1.154 287 A CA 1.523 53.601 52.037 0.069 0.000 0.701 287 A CB -0.928 18.096 19.000 0.039 0.000 0.789 287 A HN 0.699 nan 8.150 nan 0.000 0.465 288 D N -0.270 120.191 120.400 0.102 0.000 2.249 288 D HA -0.068 4.600 4.640 0.047 0.000 0.205 288 D C 1.449 177.892 176.300 0.237 0.000 0.962 288 D CA 1.334 55.408 54.000 0.125 0.000 0.860 288 D CB -0.025 40.835 40.800 0.101 0.000 0.955 288 D HN 0.726 nan 8.370 nan 0.000 0.505 289 N N -0.631 118.200 118.700 0.219 0.000 2.181 289 N HA -0.045 4.723 4.740 0.047 0.000 0.207 289 N C 1.263 176.838 175.510 0.109 0.000 1.182 289 N CA 0.020 53.166 53.050 0.161 0.000 0.893 289 N CB -0.394 38.182 38.487 0.149 0.000 1.032 289 N HN 0.028 nan 8.380 nan 0.000 0.513 290 Q N 1.137 121.050 119.800 0.188 0.000 2.133 290 Q HA -0.315 4.054 4.340 0.047 0.000 0.208 290 Q C 1.480 177.547 176.000 0.113 0.000 0.991 290 Q CA 2.358 58.243 55.803 0.136 0.000 0.867 290 Q CB -0.497 28.319 28.738 0.131 0.000 0.911 290 Q HN 0.874 nan 8.270 nan 0.000 0.417 291 H N -1.708 117.374 119.070 0.020 0.000 2.541 291 H HA -0.058 4.528 4.556 0.049 0.000 0.289 291 H C 1.286 176.615 175.328 0.003 0.000 1.054 291 H CA 1.248 57.304 56.048 0.015 0.000 1.250 291 H CB -0.038 29.735 29.762 0.017 0.000 1.369 291 H HN 0.312 nan 8.280 nan 0.000 0.578 292 L N 0.302 121.290 121.223 -0.391 0.000 2.781 292 L HA 0.260 4.628 4.340 0.047 0.000 0.245 292 L C -0.149 176.567 176.870 -0.257 0.000 1.118 292 L CA -0.372 54.253 54.840 -0.358 0.000 0.918 292 L CB 1.038 42.791 42.059 -0.509 0.000 1.246 292 L HN 0.050 nan 8.230 nan 0.000 0.526 293 V N 1.159 120.962 119.914 -0.184 0.000 2.461 293 V HA 0.424 4.573 4.120 0.047 0.000 0.275 293 V C 0.300 176.360 176.094 -0.056 0.000 1.047 293 V CA -0.249 61.960 62.300 -0.152 0.000 0.955 293 V CB 0.959 32.767 31.823 -0.026 0.000 0.988 293 V HN 0.390 nan 8.190 nan 0.000 0.471 294 S N 4.057 119.721 115.700 -0.061 0.000 2.564 294 S HA 0.600 5.098 4.470 0.047 0.000 0.274 294 S C -2.385 172.215 174.600 0.000 0.000 1.124 294 S CA -1.434 56.767 58.200 0.001 0.000 0.869 294 S CB 2.276 65.498 63.200 0.037 0.000 1.105 294 S HN 0.342 nan 8.310 nan 0.000 0.472 295 P HA -0.099 nan 4.420 nan 0.000 0.216 295 P C 1.264 178.594 177.300 0.051 0.000 1.150 295 P CA 1.222 64.352 63.100 0.051 0.000 0.843 295 P CB 0.106 31.843 31.700 0.063 0.000 0.787 296 E N -0.448 119.798 120.200 0.075 0.000 2.077 296 E HA -0.139 4.240 4.350 0.047 0.000 0.193 296 E C 2.100 178.659 176.600 -0.068 0.000 0.989 296 E CA 1.407 57.889 56.400 0.138 0.000 0.800 296 E CB -0.956 28.879 29.700 0.225 0.000 0.746 296 E HN 0.156 nan 8.360 nan 0.000 0.452 297 A N 1.875 124.559 122.820 -0.227 0.000 1.873 297 A HA -0.198 4.150 4.320 0.047 0.000 0.218 297 A C 2.238 179.621 177.584 -0.335 0.000 1.193 297 A CA 1.399 53.119 52.037 -0.529 0.000 0.629 297 A CB -0.563 18.183 19.000 -0.423 0.000 0.826 297 A HN 0.140 nan 8.150 nan 0.000 0.447 298 I N 0.080 120.501 120.570 -0.247 0.000 2.226 298 I HA -0.212 3.987 4.170 0.047 0.000 0.245 298 I C 2.183 178.181 176.117 -0.198 0.000 1.100 298 I CA 2.196 63.358 61.300 -0.229 0.000 1.374 298 I CB -1.471 36.525 38.000 -0.007 0.000 1.057 298 I HN 0.455 nan 8.210 nan 0.000 0.413 299 D N 0.578 120.944 120.400 -0.057 0.000 2.097 299 D HA -0.270 4.398 4.640 0.047 0.000 0.195 299 D C 2.183 178.439 176.300 -0.072 0.000 0.989 299 D CA 1.139 55.163 54.000 0.039 0.000 0.827 299 D CB -0.134 40.793 40.800 0.212 0.000 0.966 299 D HN 0.176 nan 8.370 nan 0.000 0.456 300 F N 0.706 120.347 119.950 -0.516 0.000 2.069 300 F HA -0.117 4.436 4.527 0.043 0.000 0.298 300 F C 1.948 177.448 175.800 -0.501 0.000 1.113 300 F CA 1.044 58.569 58.000 -0.792 0.000 1.214 300 F CB -0.947 37.364 39.000 -1.148 0.000 0.978 300 F HN 0.101 nan 8.300 nan 0.000 0.474 301 L N 1.053 121.894 121.223 -0.637 0.000 1.990 301 L HA -0.257 4.111 4.340 0.047 0.000 0.213 301 L C 2.074 178.509 176.870 -0.724 0.000 1.072 301 L CA 2.624 57.014 54.840 -0.750 0.000 0.755 301 L CB -1.494 40.061 42.059 -0.840 0.000 0.889 301 L HN 0.317 nan 8.230 nan 0.000 0.432 302 D N -0.799 119.258 120.400 -0.571 0.000 2.158 302 D HA -0.240 4.429 4.640 0.047 0.000 0.197 302 D C 1.986 178.256 176.300 -0.050 0.000 0.995 302 D CA 1.545 55.466 54.000 -0.133 0.000 0.846 302 D CB -0.011 40.876 40.800 0.145 0.000 0.941 302 D HN 0.382 nan 8.370 nan 0.000 0.456 303 K N -0.819 119.499 120.400 -0.137 0.000 2.459 303 K HA 0.103 4.451 4.320 0.047 0.000 0.193 303 K C 1.698 178.218 176.600 -0.132 0.000 1.030 303 K CA 0.138 56.387 56.287 -0.063 0.000 1.026 303 K CB 0.346 32.854 32.500 0.013 0.000 0.809 303 K HN 0.257 nan 8.250 nan 0.000 0.504 304 L N 0.114 121.152 121.223 -0.309 0.000 2.200 304 L HA 0.063 4.432 4.340 0.047 0.000 0.200 304 L C 0.795 177.558 176.870 -0.179 0.000 1.072 304 L CA 0.304 54.966 54.840 -0.298 0.000 0.787 304 L CB 0.049 41.784 42.059 -0.540 0.000 0.957 304 L HN 0.070 nan 8.230 nan 0.000 0.459 305 L N 2.631 123.701 121.223 -0.255 0.000 2.384 305 L HA 0.143 4.512 4.340 0.047 0.000 0.258 305 L C -0.316 176.639 176.870 0.142 0.000 1.266 305 L CA -0.016 54.685 54.840 -0.231 0.000 1.162 305 L CB -0.523 41.372 42.059 -0.273 0.000 1.375 305 L HN 0.167 nan 8.230 nan 0.000 0.420 306 R N 0.992 121.655 120.500 0.273 0.000 2.494 306 R HA 0.217 4.585 4.340 0.047 0.000 0.305 306 R C 0.435 176.858 176.300 0.206 0.000 0.959 306 R CA -0.705 55.523 56.100 0.212 0.000 0.864 306 R CB 1.252 31.646 30.300 0.157 0.000 1.159 306 R HN 0.273 nan 8.270 nan 0.000 0.446 307 Y N 0.265 120.582 120.300 0.028 0.000 2.081 307 Y HA -0.253 4.326 4.550 0.048 0.000 0.280 307 Y C 1.212 176.733 175.900 -0.632 0.000 1.163 307 Y CA 1.239 59.070 58.100 -0.448 0.000 1.135 307 Y CB 0.147 38.309 38.460 -0.496 0.000 0.970 307 Y HN 0.442 nan 8.280 nan 0.000 0.498 308 D N 0.186 120.544 120.400 -0.070 0.000 2.346 308 D HA -0.063 4.605 4.640 0.047 0.000 0.260 308 D C 1.099 177.440 176.300 0.068 0.000 1.252 308 D CA 0.068 54.140 54.000 0.121 0.000 0.895 308 D CB 0.211 41.178 40.800 0.279 0.000 1.097 308 D HN 0.433 nan 8.370 nan 0.000 0.489 309 H N 2.754 121.879 119.070 0.092 0.000 2.456 309 H HA -0.092 4.492 4.556 0.046 0.000 0.296 309 H C 0.814 176.210 175.328 0.113 0.000 1.079 309 H CA 0.754 56.847 56.048 0.075 0.000 1.322 309 H CB 0.037 29.811 29.762 0.021 0.000 1.388 309 H HN 0.525 nan 8.280 nan 0.000 0.538 310 Q N 0.512 120.148 119.800 -0.273 0.000 2.436 310 Q HA -0.069 4.300 4.340 0.047 0.000 0.209 310 Q C 1.859 177.875 176.000 0.027 0.000 0.965 310 Q CA 0.944 56.708 55.803 -0.066 0.000 0.910 310 Q CB 0.271 28.983 28.738 -0.044 0.000 0.980 310 Q HN 0.690 nan 8.270 nan 0.000 0.491 311 E N 0.471 120.701 120.200 0.050 0.000 2.389 311 E HA 0.018 4.397 4.350 0.047 0.000 0.199 311 E C -0.066 176.584 176.600 0.084 0.000 0.978 311 E CA -0.226 56.220 56.400 0.076 0.000 0.912 311 E CB 0.536 30.296 29.700 0.099 0.000 0.907 311 E HN 0.131 nan 8.360 nan 0.000 0.494 312 R N 0.956 121.513 120.500 0.094 0.000 2.734 312 R HA 0.156 4.525 4.340 0.047 0.000 0.266 312 R C 0.137 176.482 176.300 0.074 0.000 1.044 312 R CA -0.214 55.939 56.100 0.088 0.000 1.128 312 R CB 0.536 30.906 30.300 0.116 0.000 1.010 312 R HN 0.140 nan 8.270 nan 0.000 0.461 313 L N 1.994 123.256 121.223 0.064 0.000 2.514 313 L HA -0.011 4.357 4.340 0.047 0.000 0.280 313 L C 1.115 178.036 176.870 0.085 0.000 1.223 313 L CA 0.151 55.043 54.840 0.085 0.000 0.864 313 L CB 0.078 42.210 42.059 0.121 0.000 1.118 313 L HN 0.769 nan 8.230 nan 0.000 0.494 314 T N -0.366 114.234 114.554 0.076 0.000 2.868 314 T HA 0.306 4.685 4.350 0.047 0.000 0.292 314 T C 1.172 175.932 174.700 0.101 0.000 1.028 314 T CA -0.273 61.871 62.100 0.074 0.000 1.059 314 T CB 1.505 70.382 68.868 0.015 0.000 0.991 314 T HN 0.656 nan 8.240 nan 0.000 0.531 315 A N 1.153 124.054 122.820 0.135 0.000 1.940 315 A HA -0.005 4.343 4.320 0.047 0.000 0.219 315 A C 2.133 179.731 177.584 0.024 0.000 1.176 315 A CA 1.450 53.539 52.037 0.087 0.000 0.631 315 A CB -0.993 18.059 19.000 0.088 0.000 0.814 315 A HN 0.821 nan 8.150 nan 0.000 0.446 316 L N 0.109 121.359 121.223 0.046 0.000 1.989 316 L HA -0.194 4.175 4.340 0.047 0.000 0.211 316 L C 2.314 179.199 176.870 0.025 0.000 1.071 316 L CA 2.504 57.355 54.840 0.017 0.000 0.749 316 L CB -0.665 41.404 42.059 0.017 0.000 0.890 316 L HN 0.534 nan 8.230 nan 0.000 0.431 317 E N -0.637 119.593 120.200 0.050 0.000 2.058 317 E HA -0.276 4.102 4.350 0.047 0.000 0.194 317 E C 2.154 178.843 176.600 0.149 0.000 0.997 317 E CA 1.272 57.725 56.400 0.089 0.000 0.801 317 E CB -0.392 29.365 29.700 0.095 0.000 0.746 317 E HN 0.652 nan 8.360 nan 0.000 0.450 318 A N 1.111 124.037 122.820 0.177 0.000 1.908 318 A HA -0.212 4.137 4.320 0.047 0.000 0.218 318 A C 2.152 179.803 177.584 0.112 0.000 1.181 318 A CA 1.527 53.739 52.037 0.292 0.000 0.627 318 A CB -0.526 18.723 19.000 0.415 0.000 0.818 318 A HN 0.174 nan 8.150 nan 0.000 0.445 319 M N -0.099 119.466 119.600 -0.059 0.000 2.267 319 M HA -0.125 4.383 4.480 0.047 0.000 0.263 319 M C 1.963 178.359 176.300 0.160 0.000 1.063 319 M CA 1.794 57.013 55.300 -0.134 0.000 1.090 319 M CB -0.381 32.061 32.600 -0.263 0.000 1.392 319 M HN 0.695 nan 8.290 nan 0.000 0.422 320 T N -3.765 110.878 114.554 0.148 0.000 3.086 320 T HA 0.011 4.389 4.350 0.047 0.000 0.250 320 T C 0.609 175.403 174.700 0.158 0.000 1.074 320 T CA -0.269 61.914 62.100 0.139 0.000 0.988 320 T CB -0.379 68.538 68.868 0.081 0.000 0.988 320 T HN 0.303 nan 8.240 nan 0.000 0.530 321 H N 2.664 121.822 119.070 0.146 0.000 2.848 321 H HA 0.133 4.707 4.556 0.031 0.000 0.341 321 H C -1.854 173.502 175.328 0.047 0.000 1.060 321 H CA -1.409 54.695 56.048 0.093 0.000 1.444 321 H CB 1.608 31.398 29.762 0.047 0.000 1.446 321 H HN -0.010 nan 8.280 nan 0.000 0.583 322 P HA -0.188 nan 4.420 nan 0.000 0.220 322 P C 1.138 178.443 177.300 0.008 0.000 1.144 322 P CA 1.007 64.054 63.100 -0.088 0.000 0.800 322 P CB -0.253 31.346 31.700 -0.167 0.000 0.772 323 Y N -0.104 120.214 120.300 0.030 0.000 2.181 323 Y HA -0.207 4.364 4.550 0.036 0.000 0.284 323 Y C 1.422 176.987 175.900 -0.558 0.000 1.179 323 Y CA 1.556 59.454 58.100 -0.336 0.000 1.179 323 Y CB -1.061 36.991 38.460 -0.679 0.000 0.973 323 Y HN -0.082 nan 8.280 nan 0.000 0.519 324 F N 0.564 120.353 119.950 -0.267 0.000 2.732 324 F HA 0.063 4.609 4.527 0.031 0.000 0.303 324 F C 2.114 177.700 175.800 -0.357 0.000 1.110 324 F CA 0.274 58.012 58.000 -0.436 0.000 1.355 324 F CB -0.369 38.396 39.000 -0.391 0.000 1.081 324 F HN 0.190 nan 8.300 nan 0.000 0.565 325 Q N 0.497 120.233 119.800 -0.107 0.000 2.170 325 Q HA -0.272 4.097 4.340 0.047 0.000 0.203 325 Q C 1.982 177.932 176.000 -0.082 0.000 0.976 325 Q CA 1.724 57.478 55.803 -0.082 0.000 0.858 325 Q CB -0.473 28.230 28.738 -0.058 0.000 0.907 325 Q HN 0.558 nan 8.270 nan 0.000 0.433 326 Q N 0.665 120.431 119.800 -0.058 0.000 2.123 326 Q HA -0.100 4.268 4.340 0.047 0.000 0.199 326 Q C 2.084 178.114 176.000 0.050 0.000 0.966 326 Q CA 1.386 57.196 55.803 0.012 0.000 0.845 326 Q CB 0.158 28.944 28.738 0.081 0.000 0.907 326 Q HN 0.386 nan 8.270 nan 0.000 0.439 327 V N 1.192 121.100 119.914 -0.010 0.000 2.255 327 V HA -0.307 3.841 4.120 0.047 0.000 0.247 327 V C 2.391 178.338 176.094 -0.245 0.000 1.051 327 V CA 2.181 64.404 62.300 -0.128 0.000 1.018 327 V CB -0.676 30.877 31.823 -0.450 0.000 0.641 327 V HN 0.366 nan 8.190 nan 0.000 0.445 328 R N 0.107 120.390 120.500 -0.361 0.000 2.091 328 R HA -0.164 4.205 4.340 0.047 0.000 0.238 328 R C 2.447 178.687 176.300 -0.100 0.000 1.136 328 R CA 1.611 57.563 56.100 -0.247 0.000 0.959 328 R CB -0.673 29.516 30.300 -0.185 0.000 0.856 328 R HN 0.558 nan 8.270 nan 0.000 0.437 329 A N 1.261 124.036 122.820 -0.075 0.000 1.898 329 A HA -0.079 4.270 4.320 0.047 0.000 0.216 329 A C 2.409 179.973 177.584 -0.033 0.000 1.181 329 A CA 1.548 53.558 52.037 -0.045 0.000 0.620 329 A CB -0.619 18.355 19.000 -0.043 0.000 0.819 329 A HN 0.393 nan 8.150 nan 0.000 0.442 330 A N -0.298 122.508 122.820 -0.024 0.000 1.917 330 A HA -0.246 4.103 4.320 0.047 0.000 0.219 330 A C 1.970 179.554 177.584 0.001 0.000 1.182 330 A CA 1.914 53.947 52.037 -0.007 0.000 0.633 330 A CB -0.554 18.470 19.000 0.040 0.000 0.819 330 A HN 0.656 nan 8.150 nan 0.000 0.448 331 E N -0.329 119.870 120.200 -0.002 0.000 2.047 331 E HA -0.147 4.231 4.350 0.047 0.000 0.191 331 E C 1.238 177.841 176.600 0.005 0.000 0.987 331 E CA 1.143 57.550 56.400 0.012 0.000 0.799 331 E CB -0.226 29.485 29.700 0.018 0.000 0.752 331 E HN 0.773 nan 8.360 nan 0.000 0.449 332 N N 0.504 119.201 118.700 -0.005 0.000 2.567 332 N HA -0.055 4.714 4.740 0.047 0.000 0.195 332 N C -0.125 175.381 175.510 -0.007 0.000 1.242 332 N CA -0.069 52.978 53.050 -0.004 0.000 0.884 332 N CB 0.243 38.725 38.487 -0.008 0.000 1.007 332 N HN 0.025 nan 8.380 nan 0.000 0.450 333 S N 0.000 115.695 115.700 -0.008 0.000 2.498 333 S HA 0.000 4.498 4.470 0.047 0.000 0.327 333 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 333 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517