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 2oxd_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 VRAAE 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 0.000 174.736 174.600 0.227 0.000 1.055 7 S CA 0.000 58.365 58.200 0.275 0.000 1.107 7 S CB 0.000 63.425 63.200 0.376 0.000 0.593 8 K N 2.324 122.854 120.400 0.216 0.000 2.466 8 K HA 0.886 5.236 4.320 0.050 0.000 0.260 8 K C -0.461 176.241 176.600 0.169 0.000 1.011 8 K CA -1.025 55.407 56.287 0.242 0.000 0.871 8 K CB 1.639 34.261 32.500 0.203 0.000 1.404 8 K HN 0.694 nan 8.250 nan 0.000 0.450 9 A N 1.473 124.353 122.820 0.099 0.000 2.425 9 A HA 0.202 4.552 4.320 0.050 0.000 0.249 9 A C 0.589 178.206 177.584 0.054 0.000 1.084 9 A CA -0.395 51.606 52.037 -0.059 0.000 0.781 9 A CB 0.181 18.957 19.000 -0.373 0.000 1.019 9 A HN 0.849 nan 8.150 nan 0.000 0.490 10 R N 0.566 121.092 120.500 0.042 0.000 2.153 10 R HA 0.055 4.425 4.340 0.050 0.000 0.218 10 R C 0.417 176.714 176.300 -0.005 0.000 1.072 10 R CA 1.330 57.447 56.100 0.028 0.000 0.990 10 R CB -0.241 30.070 30.300 0.019 0.000 0.889 10 R HN 0.732 nan 8.270 nan 0.000 0.452 11 V N -4.558 115.344 119.914 -0.020 0.000 2.914 11 V HA 0.324 4.474 4.120 0.050 0.000 0.314 11 V C -0.610 175.491 176.094 0.011 0.000 1.084 11 V CA -1.293 60.906 62.300 -0.169 0.000 0.963 11 V CB 1.417 32.962 31.823 -0.464 0.000 1.025 11 V HN 0.392 nan 8.190 nan 0.000 0.432 12 Y N 0.390 120.737 120.300 0.079 0.000 4.079 12 Y HA -0.279 4.301 4.550 0.050 0.000 0.223 12 Y C 1.693 177.769 175.900 0.294 0.000 1.155 12 Y CA 0.766 58.928 58.100 0.103 0.000 1.805 12 Y CB -2.132 36.258 38.460 -0.116 0.000 1.571 12 Y HN 1.036 nan 8.280 nan 0.000 0.654 13 A N -0.622 122.417 122.820 0.366 0.000 2.067 13 A HA -0.099 4.251 4.320 0.050 0.000 0.219 13 A C 1.761 179.549 177.584 0.340 0.000 1.158 13 A CA 1.759 54.044 52.037 0.413 0.000 0.661 13 A CB -0.088 19.085 19.000 0.288 0.000 0.801 13 A HN 0.437 nan 8.150 nan 0.000 0.452 14 D N -1.054 119.492 120.400 0.242 0.000 2.433 14 D HA 0.161 4.831 4.640 0.050 0.000 0.211 14 D C 1.659 178.036 176.300 0.129 0.000 1.114 14 D CA 0.137 54.227 54.000 0.150 0.000 0.837 14 D CB 0.296 41.162 40.800 0.110 0.000 0.984 14 D HN 0.167 nan 8.370 nan 0.000 0.505 15 V N 1.706 121.724 119.914 0.173 0.000 2.231 15 V HA -0.309 3.840 4.120 0.050 0.000 0.250 15 V C 2.071 178.206 176.094 0.070 0.000 1.058 15 V CA 1.710 64.075 62.300 0.108 0.000 1.022 15 V CB -0.432 31.463 31.823 0.120 0.000 0.640 15 V HN 0.223 nan 8.190 nan 0.000 0.445 16 N N -0.302 118.456 118.700 0.096 0.000 2.331 16 N HA -0.065 4.704 4.740 0.050 0.000 0.180 16 N C 1.655 177.185 175.510 0.034 0.000 1.019 16 N CA 0.994 54.093 53.050 0.082 0.000 0.881 16 N CB -0.213 38.208 38.487 -0.111 0.000 0.972 16 N HN 0.388 nan 8.380 nan 0.000 0.435 17 V N 1.354 121.274 119.914 0.011 0.000 2.453 17 V HA -0.093 4.057 4.120 0.050 0.000 0.247 17 V C 2.179 178.333 176.094 0.100 0.000 1.048 17 V CA 1.037 63.361 62.300 0.040 0.000 1.049 17 V CB -0.301 31.530 31.823 0.013 0.000 0.672 17 V HN 0.201 nan 8.190 nan 0.000 0.457 18 L N -0.834 120.437 121.223 0.079 0.000 2.156 18 L HA 0.015 4.385 4.340 0.050 0.000 0.208 18 L C 1.261 178.175 176.870 0.072 0.000 1.095 18 L CA 0.497 55.377 54.840 0.066 0.000 0.770 18 L CB -0.477 41.607 42.059 0.042 0.000 0.914 18 L HN 0.217 nan 8.230 nan 0.000 0.439 19 R N 1.611 122.162 120.500 0.084 0.000 2.679 19 R HA 0.160 4.530 4.340 0.050 0.000 0.268 19 R C -2.123 174.284 176.300 0.178 0.000 1.044 19 R CA -1.793 54.354 56.100 0.079 0.000 1.105 19 R CB -0.911 29.406 30.300 0.028 0.000 0.989 19 R HN -0.035 nan 8.270 nan 0.000 0.447 20 P HA -0.019 nan 4.420 nan 0.000 0.266 20 P C 0.364 177.676 177.300 0.020 0.000 1.195 20 P CA -0.001 63.141 63.100 0.070 0.000 0.768 20 P CB 0.564 32.280 31.700 0.027 0.000 0.838 21 K N 2.206 122.546 120.400 -0.100 0.000 2.286 21 K HA -0.201 4.148 4.320 0.050 0.000 0.203 21 K C 1.290 177.387 176.600 -0.838 0.000 1.045 21 K CA 1.320 57.248 56.287 -0.600 0.000 0.935 21 K CB 0.074 32.298 32.500 -0.460 0.000 0.737 21 K HN 0.310 nan 8.250 nan 0.000 0.460 22 E N -0.451 119.524 120.200 -0.376 0.000 2.347 22 E HA -0.177 4.203 4.350 0.050 0.000 0.196 22 E C 1.437 177.919 176.600 -0.197 0.000 1.008 22 E CA 0.661 56.892 56.400 -0.281 0.000 0.852 22 E CB -0.213 29.405 29.700 -0.137 0.000 0.783 22 E HN 0.482 nan 8.360 nan 0.000 0.505 23 Y N 0.679 120.841 120.300 -0.231 0.000 2.200 23 Y HA -0.189 4.390 4.550 0.049 0.000 0.290 23 Y C 1.982 177.843 175.900 -0.064 0.000 1.137 23 Y CA 1.835 59.916 58.100 -0.032 0.000 1.163 23 Y CB -0.042 38.495 38.460 0.128 0.000 0.988 23 Y HN 0.154 nan 8.280 nan 0.000 0.518 24 W N -1.201 119.963 121.300 -0.227 0.000 3.103 24 W HA 0.270 4.960 4.660 0.050 0.000 0.325 24 W C -0.271 175.849 176.519 -0.665 0.000 1.170 24 W CA 0.031 56.808 57.345 -0.948 0.000 1.712 24 W CB -0.419 28.670 29.460 -0.618 0.000 1.068 24 W HN -0.034 nan 8.180 nan 0.000 0.592 25 D N 2.588 122.531 120.400 -0.763 0.000 2.470 25 D HA -0.011 4.659 4.640 0.050 0.000 0.226 25 D C 0.906 177.001 176.300 -0.341 0.000 1.196 25 D CA -0.360 53.272 54.000 -0.613 0.000 0.979 25 D CB -0.211 40.141 40.800 -0.747 0.000 1.059 25 D HN 0.281 nan 8.370 nan 0.000 0.515 26 Y N 1.125 121.335 120.300 -0.149 0.000 2.516 26 Y HA 0.135 4.715 4.550 0.050 0.000 0.291 26 Y C 1.435 177.315 175.900 -0.034 0.000 1.131 26 Y CA 0.348 58.423 58.100 -0.040 0.000 1.281 26 Y CB -0.271 38.259 38.460 0.117 0.000 1.013 26 Y HN 0.190 nan 8.280 nan 0.000 0.554 27 E N 1.068 121.128 120.200 -0.233 0.000 2.299 27 E HA 0.050 4.430 4.350 0.050 0.000 0.193 27 E C 2.205 178.744 176.600 -0.102 0.000 0.998 27 E CA 0.586 56.912 56.400 -0.122 0.000 0.851 27 E CB -0.083 29.501 29.700 -0.194 0.000 0.795 27 E HN 0.570 nan 8.360 nan 0.000 0.492 28 A N 1.150 123.879 122.820 -0.152 0.000 2.172 28 A HA -0.052 4.298 4.320 0.050 0.000 0.216 28 A C 1.098 178.630 177.584 -0.086 0.000 1.154 28 A CA 0.206 52.163 52.037 -0.133 0.000 0.701 28 A CB -0.335 18.550 19.000 -0.191 0.000 0.789 28 A HN 0.210 nan 8.150 nan 0.000 0.465 29 L N 1.700 122.888 121.223 -0.059 0.000 2.410 29 L HA 0.327 4.697 4.340 0.050 0.000 0.273 29 L C 0.549 177.396 176.870 -0.038 0.000 1.144 29 L CA 0.674 55.487 54.840 -0.045 0.000 0.863 29 L CB 0.694 42.740 42.059 -0.022 0.000 1.140 29 L HN 0.246 nan 8.230 nan 0.000 0.463 30 T N 2.832 117.356 114.554 -0.049 0.000 2.770 30 T HA 0.485 4.865 4.350 0.050 0.000 0.297 30 T C -0.153 174.484 174.700 -0.105 0.000 0.997 30 T CA -0.829 61.246 62.100 -0.041 0.000 0.949 30 T CB 0.630 69.488 68.868 -0.016 0.000 0.941 30 T HN 0.363 nan 8.240 nan 0.000 0.457 31 V N 5.052 124.859 119.914 -0.178 0.000 2.485 31 V HA 0.125 4.275 4.120 0.050 0.000 0.287 31 V C 0.571 176.352 176.094 -0.521 0.000 1.022 31 V CA -0.302 61.732 62.300 -0.443 0.000 1.067 31 V CB 0.144 31.512 31.823 -0.758 0.000 0.967 31 V HN 0.824 nan 8.190 nan 0.000 0.479 32 Q N 3.815 123.384 119.800 -0.385 0.000 2.279 32 Q HA 0.270 4.639 4.340 0.050 0.000 0.256 32 Q C -0.670 175.163 176.000 -0.279 0.000 0.937 32 Q CA 0.071 55.742 55.803 -0.221 0.000 0.933 32 Q CB 1.305 29.982 28.738 -0.102 0.000 1.189 32 Q HN 0.727 nan 8.270 nan 0.000 0.417 33 W N 0.747 122.054 121.300 0.012 0.000 2.449 33 W HA 0.595 5.285 4.660 0.051 0.000 0.331 33 W C 0.776 177.311 176.519 0.027 0.000 1.119 33 W CA -0.577 56.779 57.345 0.018 0.000 1.240 33 W CB 1.489 30.959 29.460 0.017 0.000 1.251 33 W HN 0.660 nan 8.180 nan 0.000 0.576 34 G N 0.514 109.533 108.800 0.365 0.000 2.667 34 G HA2 0.418 4.408 3.960 0.050 0.000 0.310 34 G HA3 0.418 4.408 3.960 0.050 0.000 0.310 34 G C -1.401 173.625 174.900 0.211 0.000 1.259 34 G CA -0.829 44.414 45.100 0.237 0.000 1.019 34 G HN 0.436 nan 8.290 nan 0.000 0.496 35 E N -0.191 120.098 120.200 0.147 0.000 2.070 35 E HA 0.087 4.467 4.350 0.050 0.000 0.282 35 E C 1.022 177.677 176.600 0.092 0.000 1.104 35 E CA -0.151 56.295 56.400 0.077 0.000 0.876 35 E CB 1.467 31.166 29.700 -0.001 0.000 1.055 35 E HN 0.524 nan 8.360 nan 0.000 0.401 36 Q N 3.054 122.916 119.800 0.103 0.000 2.197 36 Q HA -0.240 4.130 4.340 0.050 0.000 0.207 36 Q C 0.705 176.743 176.000 0.064 0.000 0.984 36 Q CA 1.943 57.817 55.803 0.118 0.000 0.869 36 Q CB 0.189 28.968 28.738 0.068 0.000 0.906 36 Q HN 0.522 nan 8.270 nan 0.000 0.426 37 D N 0.149 120.544 120.400 -0.008 0.000 2.178 37 D HA -0.123 4.546 4.640 0.050 0.000 0.202 37 D C 1.122 177.340 176.300 -0.136 0.000 0.974 37 D CA 1.073 55.043 54.000 -0.051 0.000 0.841 37 D CB -0.322 40.447 40.800 -0.051 0.000 0.953 37 D HN 0.339 nan 8.370 nan 0.000 0.478 38 D N -0.475 119.754 120.400 -0.285 0.000 2.239 38 D HA -0.165 4.505 4.640 0.050 0.000 0.202 38 D C -0.083 175.806 176.300 -0.685 0.000 0.993 38 D CA 1.021 54.656 54.000 -0.607 0.000 0.874 38 D CB -0.017 40.159 40.800 -1.041 0.000 0.922 38 D HN 0.350 nan 8.370 nan 0.000 0.464 39 Y N 0.267 120.573 120.300 0.010 0.000 2.326 39 Y HA 0.415 4.995 4.550 0.050 0.000 0.331 39 Y C 0.141 176.039 175.900 -0.003 0.000 0.962 39 Y CA -0.828 57.279 58.100 0.011 0.000 1.167 39 Y CB 1.236 39.711 38.460 0.024 0.000 1.148 39 Y HN -0.316 nan 8.280 nan 0.000 0.463 40 E N 2.282 122.550 120.200 0.114 0.000 2.166 40 E HA 0.435 4.815 4.350 0.050 0.000 0.275 40 E C -0.935 175.687 176.600 0.037 0.000 0.941 40 E CA -0.991 55.435 56.400 0.043 0.000 0.784 40 E CB 2.450 32.157 29.700 0.011 0.000 1.115 40 E HN 0.337 nan 8.360 nan 0.000 0.399 41 V N 4.215 124.115 119.914 -0.023 0.000 2.529 41 V HA -0.062 4.088 4.120 0.050 0.000 0.292 41 V C 0.963 177.054 176.094 -0.004 0.000 1.028 41 V CA 0.412 62.683 62.300 -0.049 0.000 1.074 41 V CB 1.021 32.669 31.823 -0.292 0.000 0.958 41 V HN 0.634 nan 8.190 nan 0.000 0.481 42 V N 5.476 125.420 119.914 0.051 0.000 2.490 42 V HA 0.248 4.398 4.120 0.050 0.000 0.238 42 V C 0.911 177.053 176.094 0.081 0.000 1.056 42 V CA 0.892 63.220 62.300 0.046 0.000 1.075 42 V CB 0.029 31.866 31.823 0.022 0.000 0.746 42 V HN 0.795 nan 8.190 nan 0.000 0.479 43 R N -0.554 120.032 120.500 0.144 0.000 2.707 43 R HA 0.408 4.778 4.340 0.050 0.000 0.272 43 R C -0.947 175.531 176.300 0.297 0.000 1.011 43 R CA -0.773 55.433 56.100 0.177 0.000 0.893 43 R CB 2.357 32.726 30.300 0.114 0.000 1.233 43 R HN 0.091 nan 8.270 nan 0.000 0.464 44 K N 1.293 121.861 120.400 0.279 0.000 2.322 44 K HA 0.123 4.472 4.320 0.050 0.000 0.283 44 K C 0.734 177.339 176.600 0.009 0.000 1.042 44 K CA -0.090 56.270 56.287 0.122 0.000 0.958 44 K CB 0.934 33.477 32.500 0.071 0.000 0.984 44 K HN 0.466 nan 8.250 nan 0.000 0.473 45 V N 0.480 120.347 119.914 -0.079 0.000 3.484 45 V HA 0.453 4.603 4.120 0.050 0.000 0.252 45 V C 0.534 176.588 176.094 -0.067 0.000 1.282 45 V CA 0.526 62.811 62.300 -0.024 0.000 1.104 45 V CB 0.449 32.304 31.823 0.053 0.000 0.868 45 V HN 0.723 nan 8.190 nan 0.000 0.457 46 G N -0.018 108.695 108.800 -0.144 0.000 2.660 46 G HA2 0.781 4.771 3.960 0.050 0.000 0.290 46 G HA3 0.781 4.771 3.960 0.050 0.000 0.290 46 G C -1.543 173.268 174.900 -0.147 0.000 1.432 46 G CA -1.066 43.969 45.100 -0.108 0.000 0.807 46 G HN 0.296 nan 8.290 nan 0.000 0.485 47 R N -1.237 119.215 120.500 -0.079 0.000 2.764 47 R HA 0.810 5.180 4.340 0.050 0.000 0.270 47 R C -0.455 175.825 176.300 -0.034 0.000 1.014 47 R CA -0.659 55.401 56.100 -0.068 0.000 0.904 47 R CB 2.396 32.665 30.300 -0.053 0.000 1.236 47 R HN 1.235 nan 8.270 nan 0.000 0.466 48 G N 0.216 108.990 108.800 -0.043 0.000 2.430 48 G HA2 0.166 4.155 3.960 0.050 0.000 0.300 48 G HA3 0.166 4.155 3.960 0.050 0.000 0.300 48 G C -0.524 174.297 174.900 -0.133 0.000 1.330 48 G CA -0.748 44.313 45.100 -0.065 0.000 0.813 48 G HN 0.418 nan 8.290 nan 0.000 0.487 49 K N -1.177 119.048 120.400 -0.291 0.000 2.057 49 K HA -0.016 4.334 4.320 0.050 0.000 0.207 49 K C 1.414 177.721 176.600 -0.487 0.000 1.049 49 K CA 1.776 57.750 56.287 -0.522 0.000 0.931 49 K CB -0.161 31.758 32.500 -0.968 0.000 0.714 49 K HN 0.498 nan 8.250 nan 0.000 0.440 50 Y N -0.548 119.764 120.300 0.020 0.000 2.467 50 Y HA 0.179 4.759 4.550 0.050 0.000 0.250 50 Y C 0.351 176.281 175.900 0.050 0.000 1.155 50 Y CA -0.526 57.594 58.100 0.034 0.000 1.249 50 Y CB 0.626 39.104 38.460 0.029 0.000 1.146 50 Y HN -0.096 nan 8.280 nan 0.000 0.524 51 S N -1.030 114.747 115.700 0.127 0.000 2.567 51 S HA 0.504 5.004 4.470 0.050 0.000 0.270 51 S C -1.330 173.301 174.600 0.051 0.000 1.152 51 S CA -1.171 57.099 58.200 0.117 0.000 0.835 51 S CB 2.247 65.537 63.200 0.149 0.000 1.115 51 S HN 0.137 nan 8.310 nan 0.000 0.459 52 E N 0.589 120.823 120.200 0.056 0.000 2.195 52 E HA 0.669 5.049 4.350 0.050 0.000 0.271 52 E C -1.197 175.294 176.600 -0.181 0.000 0.923 52 E CA -1.117 55.231 56.400 -0.087 0.000 0.790 52 E CB 2.224 31.903 29.700 -0.034 0.000 1.155 52 E HN 0.465 nan 8.360 nan 0.000 0.402 53 V N 3.164 122.812 119.914 -0.443 0.000 2.540 53 V HA 0.453 4.603 4.120 0.050 0.000 0.302 53 V C -0.995 174.773 176.094 -0.544 0.000 1.035 53 V CA -0.747 61.386 62.300 -0.279 0.000 0.873 53 V CB 0.672 32.450 31.823 -0.074 0.000 0.992 53 V HN 0.519 nan 8.190 nan 0.000 0.428 54 F N 1.290 121.308 119.950 0.114 0.000 2.551 54 F HA 0.484 5.041 4.527 0.050 0.000 0.316 54 F C 0.381 176.255 175.800 0.124 0.000 1.089 54 F CA -0.736 57.325 58.000 0.102 0.000 0.915 54 F CB 1.674 40.724 39.000 0.083 0.000 1.186 54 F HN 0.480 nan 8.300 nan 0.000 0.456 55 E N 1.183 121.554 120.200 0.285 0.000 2.373 55 E HA 0.495 4.875 4.350 0.050 0.000 0.267 55 E C -0.165 176.527 176.600 0.153 0.000 1.032 55 E CA -0.072 56.450 56.400 0.202 0.000 0.889 55 E CB 0.904 30.679 29.700 0.124 0.000 0.984 55 E HN 0.862 nan 8.360 nan 0.000 0.425 56 G N 3.185 112.040 108.800 0.091 0.000 3.015 56 G HA2 0.598 4.588 3.960 0.050 0.000 0.281 56 G HA3 0.598 4.588 3.960 0.050 0.000 0.281 56 G C -1.457 173.466 174.900 0.037 0.000 1.386 56 G CA -0.767 44.386 45.100 0.089 0.000 0.959 56 G HN 0.593 nan 8.290 nan 0.000 0.522 57 I N -0.013 120.604 120.570 0.079 0.000 2.582 57 I HA 0.411 4.611 4.170 0.050 0.000 0.292 57 I C -1.126 175.070 176.117 0.132 0.000 1.066 57 I CA -1.055 60.283 61.300 0.063 0.000 1.053 57 I CB 2.256 40.267 38.000 0.017 0.000 1.241 57 I HN 0.381 nan 8.210 nan 0.000 0.421 58 N N 6.092 124.873 118.700 0.135 0.000 2.406 58 N HA 0.103 4.873 4.740 0.050 0.000 0.251 58 N C 0.914 176.417 175.510 -0.012 0.000 1.069 58 N CA -0.182 52.920 53.050 0.087 0.000 0.947 58 N CB 1.476 40.051 38.487 0.146 0.000 1.111 58 N HN 0.569 nan 8.380 nan 0.000 0.497 59 V N 1.911 121.780 119.914 -0.075 0.000 2.626 59 V HA -0.139 4.011 4.120 0.050 0.000 0.252 59 V C 1.428 177.487 176.094 -0.058 0.000 1.067 59 V CA 1.493 63.757 62.300 -0.061 0.000 1.081 59 V CB -0.841 30.940 31.823 -0.069 0.000 0.686 59 V HN 0.529 nan 8.190 nan 0.000 0.468 60 N N 2.812 121.463 118.700 -0.081 0.000 2.104 60 N HA -0.180 4.590 4.740 0.050 0.000 0.190 60 N C 1.276 176.771 175.510 -0.024 0.000 1.024 60 N CA 1.995 55.011 53.050 -0.055 0.000 0.853 60 N CB -0.298 38.150 38.487 -0.064 0.000 1.008 60 N HN 0.877 nan 8.380 nan 0.000 0.424 61 N N -2.060 116.634 118.700 -0.010 0.000 2.118 61 N HA 0.140 4.910 4.740 0.050 0.000 0.226 61 N C -0.548 174.970 175.510 0.013 0.000 1.305 61 N CA -0.276 52.778 53.050 0.006 0.000 0.890 61 N CB 0.003 38.502 38.487 0.018 0.000 1.118 61 N HN 0.000 nan 8.380 nan 0.000 0.511 62 N N -0.039 118.667 118.700 0.009 0.000 2.828 62 N HA -0.139 4.631 4.740 0.050 0.000 0.248 62 N C -1.208 174.314 175.510 0.019 0.000 1.044 62 N CA 0.910 53.967 53.050 0.010 0.000 0.851 62 N CB -0.577 37.913 38.487 0.005 0.000 1.136 62 N HN 0.440 nan 8.380 nan 0.000 0.572 63 E N 1.721 121.944 120.200 0.038 0.000 2.360 63 E HA 0.165 4.545 4.350 0.050 0.000 0.269 63 E C 0.607 177.232 176.600 0.041 0.000 1.022 63 E CA 0.191 56.621 56.400 0.050 0.000 0.887 63 E CB 0.838 30.584 29.700 0.076 0.000 0.990 63 E HN 0.162 nan 8.360 nan 0.000 0.426 64 K N 0.941 121.340 120.400 -0.002 0.000 2.380 64 K HA 0.164 4.514 4.320 0.050 0.000 0.267 64 K C 0.193 176.811 176.600 0.031 0.000 0.990 64 K CA 0.027 56.254 56.287 -0.100 0.000 0.946 64 K CB 0.303 32.586 32.500 -0.363 0.000 0.937 64 K HN 0.768 nan 8.250 nan 0.000 0.491 65 C N -0.277 119.044 119.300 0.035 0.000 3.332 65 C HA 0.598 5.088 4.460 0.050 0.000 0.329 65 C C -1.195 173.935 174.990 0.233 0.000 1.434 65 C CA -1.251 57.870 59.018 0.171 0.000 1.314 65 C CB 0.552 28.368 27.740 0.127 0.000 1.664 65 C HN 0.546 nan 8.230 nan 0.000 0.457 66 I N 2.080 122.819 120.570 0.281 0.000 2.362 66 I HA 0.455 4.655 4.170 0.050 0.000 0.289 66 I C -0.278 175.987 176.117 0.245 0.000 0.994 66 I CA -0.653 60.837 61.300 0.317 0.000 1.158 66 I CB 1.332 39.551 38.000 0.365 0.000 1.315 66 I HN 0.635 nan 8.210 nan 0.000 0.451 67 I N 6.486 127.200 120.570 0.241 0.000 2.330 67 I HA 0.296 4.496 4.170 0.050 0.000 0.289 67 I C 0.305 176.601 176.117 0.299 0.000 1.001 67 I CA -0.586 60.831 61.300 0.195 0.000 1.193 67 I CB 1.209 39.329 38.000 0.200 0.000 1.345 67 I HN 0.407 nan 8.210 nan 0.000 0.461 68 K N 8.320 128.876 120.400 0.260 0.000 2.389 68 K HA 0.514 4.864 4.320 0.050 0.000 0.261 68 K C -0.856 175.890 176.600 0.243 0.000 1.014 68 K CA -0.515 55.950 56.287 0.297 0.000 0.920 68 K CB 0.791 33.562 32.500 0.452 0.000 1.149 68 K HN 0.589 nan 8.250 nan 0.000 0.444 69 I N 6.405 127.145 120.570 0.284 0.000 2.312 69 I HA 0.159 4.359 4.170 0.050 0.000 0.291 69 I C 0.084 176.324 176.117 0.204 0.000 1.031 69 I CA -0.734 60.714 61.300 0.246 0.000 1.293 69 I CB 0.710 38.892 38.000 0.303 0.000 1.403 69 I HN 0.388 nan 8.210 nan 0.000 0.484 70 L N 6.833 128.161 121.223 0.175 0.000 2.349 70 L HA 0.303 4.673 4.340 0.050 0.000 0.275 70 L C 0.438 177.396 176.870 0.145 0.000 1.115 70 L CA -0.590 54.348 54.840 0.164 0.000 0.820 70 L CB 0.213 42.367 42.059 0.158 0.000 1.135 70 L HN 0.541 nan 8.230 nan 0.000 0.445 71 K N 3.161 123.647 120.400 0.144 0.000 2.295 71 K HA 0.207 4.557 4.320 0.050 0.000 0.270 71 K C -2.208 174.463 176.600 0.119 0.000 1.011 71 K CA -1.586 54.774 56.287 0.121 0.000 0.953 71 K CB 0.066 32.630 32.500 0.107 0.000 0.956 71 K HN 0.291 nan 8.250 nan 0.000 0.477 72 P HA -0.180 nan 4.420 nan 0.000 0.255 72 P C -1.040 176.319 177.300 0.099 0.000 1.141 72 P CA 0.428 63.578 63.100 0.084 0.000 0.767 72 P CB 0.262 32.002 31.700 0.066 0.000 0.726 73 V N 4.503 124.474 119.914 0.096 0.000 2.789 73 V HA 0.325 4.475 4.120 0.050 0.000 0.311 73 V C -0.347 175.795 176.094 0.080 0.000 1.073 73 V CA -1.147 61.210 62.300 0.096 0.000 0.921 73 V CB 2.032 33.916 31.823 0.102 0.000 1.009 73 V HN 0.299 nan 8.190 nan 0.000 0.426 74 K N 4.450 124.892 120.400 0.069 0.000 2.472 74 K HA 0.035 4.385 4.320 0.050 0.000 0.280 74 K C 1.180 177.826 176.600 0.078 0.000 1.028 74 K CA 0.338 56.665 56.287 0.067 0.000 1.045 74 K CB 0.581 33.117 32.500 0.059 0.000 0.902 74 K HN 0.729 nan 8.250 nan 0.000 0.478 75 K N 4.044 124.496 120.400 0.087 0.000 2.074 75 K HA -0.292 4.058 4.320 0.050 0.000 0.209 75 K C 1.762 178.430 176.600 0.114 0.000 1.048 75 K CA 1.965 58.316 56.287 0.106 0.000 0.926 75 K CB 0.044 32.605 32.500 0.102 0.000 0.713 75 K HN 0.489 nan 8.250 nan 0.000 0.444 76 K N 1.054 121.524 120.400 0.116 0.000 2.097 76 K HA -0.174 4.176 4.320 0.050 0.000 0.206 76 K C 2.201 178.903 176.600 0.170 0.000 1.049 76 K CA 1.581 57.969 56.287 0.169 0.000 0.933 76 K CB -0.048 32.551 32.500 0.165 0.000 0.717 76 K HN 0.074 nan 8.250 nan 0.000 0.442 77 K N 0.753 121.207 120.400 0.090 0.000 2.155 77 K HA -0.086 4.264 4.320 0.050 0.000 0.203 77 K C 1.860 178.458 176.600 -0.002 0.000 1.052 77 K CA 1.270 57.567 56.287 0.016 0.000 0.948 77 K CB -0.037 32.451 32.500 -0.019 0.000 0.728 77 K HN 0.234 nan 8.250 nan 0.000 0.448 78 I N 0.887 121.484 120.570 0.045 0.000 2.439 78 I HA -0.203 3.997 4.170 0.050 0.000 0.251 78 I C 2.074 178.213 176.117 0.036 0.000 1.139 78 I CA 0.708 62.038 61.300 0.050 0.000 1.438 78 I CB -0.198 37.859 38.000 0.096 0.000 1.085 78 I HN -0.050 nan 8.210 nan 0.000 0.427 79 K N 1.161 121.606 120.400 0.075 0.000 2.057 79 K HA -0.156 4.194 4.320 0.050 0.000 0.207 79 K C 2.219 178.862 176.600 0.071 0.000 1.049 79 K CA 1.238 57.588 56.287 0.104 0.000 0.931 79 K CB -0.404 32.223 32.500 0.212 0.000 0.714 79 K HN 0.325 nan 8.250 nan 0.000 0.440 80 R N 1.424 121.872 120.500 -0.087 0.000 2.070 80 R HA -0.155 4.215 4.340 0.050 0.000 0.233 80 R C 2.274 178.459 176.300 -0.191 0.000 1.137 80 R CA 1.756 57.589 56.100 -0.445 0.000 0.945 80 R CB -0.124 29.685 30.300 -0.819 0.000 0.845 80 R HN 0.268 nan 8.270 nan 0.000 0.430 81 E N 0.153 120.287 120.200 -0.111 0.000 2.118 81 E HA -0.203 4.177 4.350 0.050 0.000 0.195 81 E C 1.913 178.503 176.600 -0.017 0.000 0.992 81 E CA 1.384 57.766 56.400 -0.031 0.000 0.804 81 E CB -0.045 29.669 29.700 0.023 0.000 0.741 81 E HN 0.423 nan 8.360 nan 0.000 0.458 82 I N 0.325 120.878 120.570 -0.027 0.000 2.286 82 I HA -0.190 4.010 4.170 0.050 0.000 0.245 82 I C 2.580 178.663 176.117 -0.058 0.000 1.104 82 I CA 0.895 62.166 61.300 -0.048 0.000 1.397 82 I CB -0.084 37.868 38.000 -0.081 0.000 1.072 82 I HN 0.017 nan 8.210 nan 0.000 0.417 83 K N 1.080 121.468 120.400 -0.020 0.000 2.097 83 K HA -0.109 4.240 4.320 0.050 0.000 0.205 83 K C 2.061 178.621 176.600 -0.066 0.000 1.050 83 K CA 1.252 57.543 56.287 0.006 0.000 0.938 83 K CB -0.024 32.561 32.500 0.142 0.000 0.718 83 K HN 0.181 nan 8.250 nan 0.000 0.442 84 I N 0.922 121.409 120.570 -0.138 0.000 2.127 84 I HA -0.347 3.853 4.170 0.050 0.000 0.241 84 I C 2.072 177.984 176.117 -0.342 0.000 1.075 84 I CA 1.339 62.441 61.300 -0.330 0.000 1.334 84 I CB -0.252 37.531 38.000 -0.361 0.000 1.040 84 I HN 0.158 nan 8.210 nan 0.000 0.405 85 L N -0.105 120.963 121.223 -0.257 0.000 2.079 85 L HA -0.278 4.091 4.340 0.050 0.000 0.210 85 L C 2.655 179.431 176.870 -0.158 0.000 1.081 85 L CA 1.550 56.251 54.840 -0.232 0.000 0.752 85 L CB -0.565 41.459 42.059 -0.058 0.000 0.896 85 L HN 0.344 nan 8.230 nan 0.000 0.433 86 Q N -0.669 119.061 119.800 -0.118 0.000 2.123 86 Q HA -0.148 4.222 4.340 0.050 0.000 0.199 86 Q C 1.997 177.958 176.000 -0.065 0.000 0.966 86 Q CA 1.118 56.874 55.803 -0.079 0.000 0.845 86 Q CB -0.109 28.587 28.738 -0.069 0.000 0.907 86 Q HN 0.468 nan 8.270 nan 0.000 0.439 87 N N 0.602 119.238 118.700 -0.108 0.000 2.166 87 N HA -0.104 4.666 4.740 0.050 0.000 0.186 87 N C 1.456 176.953 175.510 -0.021 0.000 1.019 87 N CA 1.097 54.105 53.050 -0.071 0.000 0.856 87 N CB 0.038 38.384 38.487 -0.234 0.000 0.993 87 N HN 0.241 nan 8.380 nan 0.000 0.426 88 L N -0.465 120.686 121.223 -0.120 0.000 2.616 88 L HA 0.221 4.591 4.340 0.050 0.000 0.229 88 L C 0.635 177.515 176.870 0.016 0.000 1.110 88 L CA -0.396 54.415 54.840 -0.049 0.000 0.884 88 L CB 0.271 42.123 42.059 -0.344 0.000 1.115 88 L HN 0.051 nan 8.230 nan 0.000 0.481 89 C N 1.508 120.787 119.300 -0.035 0.000 2.633 89 C HA 0.395 4.885 4.460 0.050 0.000 0.415 89 C C 1.779 176.762 174.990 -0.011 0.000 1.393 89 C CA 0.818 59.822 59.018 -0.024 0.000 1.700 89 C CB -0.830 26.898 27.740 -0.019 0.000 2.541 89 C HN 0.862 nan 8.230 nan 0.000 0.603 90 G N 4.410 113.182 108.800 -0.047 0.000 2.313 90 G HA2 -0.069 3.921 3.960 0.050 0.000 0.215 90 G HA3 -0.069 3.921 3.960 0.050 0.000 0.215 90 G C 0.582 175.357 174.900 -0.208 0.000 1.023 90 G CA 0.170 45.222 45.100 -0.081 0.000 0.626 90 G HN 1.487 nan 8.290 nan 0.000 0.503 91 G N 1.097 109.681 108.800 -0.361 0.000 2.636 91 G HA2 0.505 4.495 3.960 0.050 0.000 0.246 91 G HA3 0.505 4.495 3.960 0.050 0.000 0.246 91 G C -2.064 172.423 174.900 -0.688 0.000 1.216 91 G CA -0.386 44.082 45.100 -1.053 0.000 0.854 91 G HN 0.246 nan 8.290 nan 0.000 0.572 92 P HA 0.002 nan 4.420 nan 0.000 0.256 92 P C 0.042 177.226 177.300 -0.193 0.000 1.173 92 P CA 0.294 63.193 63.100 -0.334 0.000 0.768 92 P CB 0.215 31.739 31.700 -0.293 0.000 0.758 93 N N 0.778 119.405 118.700 -0.120 0.000 2.741 93 N HA -0.153 4.617 4.740 0.050 0.000 0.251 93 N C -0.298 175.220 175.510 0.014 0.000 1.112 93 N CA 0.945 53.963 53.050 -0.053 0.000 0.750 93 N CB -1.164 37.282 38.487 -0.069 0.000 1.119 93 N HN 0.357 nan 8.380 nan 0.000 0.561 94 I N 0.733 121.313 120.570 0.016 0.000 2.365 94 I HA 0.193 4.393 4.170 0.050 0.000 0.291 94 I C 1.219 177.385 176.117 0.082 0.000 1.004 94 I CA -0.792 60.572 61.300 0.106 0.000 1.311 94 I CB 1.270 39.283 38.000 0.022 0.000 1.401 94 I HN -0.184 nan 8.210 nan 0.000 0.491 95 V N 8.011 128.020 119.914 0.159 0.000 2.557 95 V HA -0.038 4.112 4.120 0.050 0.000 0.301 95 V C 0.621 176.798 176.094 0.138 0.000 1.026 95 V CA -0.023 62.343 62.300 0.111 0.000 1.137 95 V CB -0.047 31.794 31.823 0.030 0.000 0.917 95 V HN 0.658 nan 8.190 nan 0.000 0.484 96 K N 6.602 127.086 120.400 0.141 0.000 2.312 96 K HA 0.298 4.648 4.320 0.050 0.000 0.287 96 K C -0.447 176.287 176.600 0.224 0.000 1.062 96 K CA -0.600 55.765 56.287 0.130 0.000 0.934 96 K CB 1.149 33.695 32.500 0.077 0.000 1.027 96 K HN 0.573 nan 8.250 nan 0.000 0.478 97 L N 4.575 125.896 121.223 0.164 0.000 2.462 97 L HA -0.033 4.337 4.340 0.050 0.000 0.272 97 L C 0.463 177.304 176.870 -0.049 0.000 1.166 97 L CA 0.325 55.174 54.840 0.016 0.000 0.880 97 L CB 0.406 42.434 42.059 -0.052 0.000 1.142 97 L HN 0.624 nan 8.230 nan 0.000 0.473 98 L N 3.259 124.411 121.223 -0.119 0.000 2.253 98 L HA 0.369 4.739 4.340 0.050 0.000 0.205 98 L C 0.334 177.155 176.870 -0.081 0.000 1.078 98 L CA 0.839 55.636 54.840 -0.071 0.000 0.805 98 L CB -0.488 41.537 42.059 -0.056 0.000 0.963 98 L HN 0.722 nan 8.230 nan 0.000 0.459 99 D N -1.990 118.303 120.400 -0.178 0.000 2.683 99 D HA 0.359 5.029 4.640 0.050 0.000 0.246 99 D C -1.395 174.796 176.300 -0.182 0.000 1.238 99 D CA -0.333 53.600 54.000 -0.111 0.000 0.759 99 D CB 1.738 42.544 40.800 0.010 0.000 1.349 99 D HN -0.184 nan 8.370 nan 0.000 0.426 100 I N 1.777 122.291 120.570 -0.094 0.000 2.439 100 I HA 0.392 4.592 4.170 0.050 0.000 0.283 100 I C 0.065 176.292 176.117 0.184 0.000 1.023 100 I CA -0.952 60.304 61.300 -0.072 0.000 1.100 100 I CB 1.717 39.563 38.000 -0.257 0.000 1.238 100 I HN 0.141 nan 8.210 nan 0.000 0.445 101 V N 3.833 123.908 119.914 0.268 0.000 2.864 101 V HA 0.785 4.935 4.120 0.050 0.000 0.314 101 V C -0.551 175.735 176.094 0.320 0.000 1.073 101 V CA -0.722 61.800 62.300 0.371 0.000 0.956 101 V CB 2.002 33.994 31.823 0.281 0.000 1.023 101 V HN 0.892 nan 8.190 nan 0.000 0.435 102 R N 0.834 121.402 120.500 0.114 0.000 2.750 102 R HA 0.606 4.975 4.340 0.050 0.000 0.281 102 R C -0.984 175.263 176.300 -0.089 0.000 0.972 102 R CA -0.575 55.450 56.100 -0.124 0.000 0.912 102 R CB 1.910 31.820 30.300 -0.650 0.000 1.187 102 R HN 0.793 nan 8.270 nan 0.000 0.464 103 D N 1.114 121.475 120.400 -0.065 0.000 2.455 103 D HA -0.079 4.591 4.640 0.050 0.000 0.241 103 D C 0.897 177.151 176.300 -0.076 0.000 1.138 103 D CA 0.295 54.273 54.000 -0.037 0.000 0.877 103 D CB 1.300 42.098 40.800 -0.003 0.000 1.187 103 D HN 0.599 nan 8.370 nan 0.000 0.451 104 Q N 2.256 122.033 119.800 -0.038 0.000 2.049 104 Q HA -0.223 4.147 4.340 0.050 0.000 0.198 104 Q C 1.334 177.323 176.000 -0.018 0.000 0.971 104 Q CA 1.153 56.928 55.803 -0.047 0.000 0.833 104 Q CB -0.033 28.694 28.738 -0.019 0.000 0.896 104 Q HN 0.775 nan 8.270 nan 0.000 0.434 105 H N -0.143 118.892 119.070 -0.058 0.000 2.276 105 H HA -0.056 4.529 4.556 0.050 0.000 0.301 105 H C 2.037 177.337 175.328 -0.047 0.000 1.073 105 H CA 2.569 58.590 56.048 -0.046 0.000 1.311 105 H CB -0.107 29.636 29.762 -0.032 0.000 1.379 105 H HN 0.258 nan 8.280 nan 0.000 0.494 106 S N -0.796 114.833 115.700 -0.119 0.000 2.517 106 S HA 0.116 4.616 4.470 0.050 0.000 0.214 106 S C 0.493 175.022 174.600 -0.117 0.000 0.991 106 S CA 0.158 58.264 58.200 -0.157 0.000 0.906 106 S CB 0.123 63.314 63.200 -0.015 0.000 0.789 106 S HN 0.461 nan 8.310 nan 0.000 0.513 107 K N 2.217 122.546 120.400 -0.118 0.000 3.419 107 K HA -0.129 4.221 4.320 0.050 0.000 0.272 107 K C -0.285 176.248 176.600 -0.112 0.000 0.973 107 K CA 0.882 57.070 56.287 -0.166 0.000 0.749 107 K CB -2.294 30.081 32.500 -0.210 0.000 1.403 107 K HN 0.753 nan 8.250 nan 0.000 0.456 108 T N -1.166 113.355 114.554 -0.055 0.000 2.795 108 T HA 0.607 4.987 4.350 0.050 0.000 0.282 108 T C -2.510 172.212 174.700 0.035 0.000 0.980 108 T CA -2.308 59.798 62.100 0.009 0.000 1.012 108 T CB 1.806 70.699 68.868 0.043 0.000 0.936 108 T HN -0.165 nan 8.240 nan 0.000 0.457 109 P HA 0.426 nan 4.420 nan 0.000 0.279 109 P C -0.830 176.569 177.300 0.164 0.000 1.239 109 P CA -0.500 62.719 63.100 0.198 0.000 0.789 109 P CB 0.777 32.650 31.700 0.288 0.000 0.933 110 S N 1.861 117.658 115.700 0.162 0.000 2.502 110 S HA 0.506 5.006 4.470 0.050 0.000 0.304 110 S C -0.460 174.159 174.600 0.033 0.000 1.097 110 S CA -0.632 57.636 58.200 0.113 0.000 1.045 110 S CB 0.491 63.752 63.200 0.102 0.000 1.019 110 S HN 0.247 nan 8.310 nan 0.000 0.481 111 L N 3.963 125.158 121.223 -0.047 0.000 2.282 111 L HA 0.524 4.894 4.340 0.050 0.000 0.288 111 L C -0.640 175.876 176.870 -0.590 0.000 1.033 111 L CA -0.724 53.924 54.840 -0.319 0.000 0.807 111 L CB 0.803 42.656 42.059 -0.344 0.000 1.209 111 L HN 0.439 nan 8.230 nan 0.000 0.423 112 I N 3.458 123.641 120.570 -0.644 0.000 2.315 112 I HA 0.364 4.563 4.170 0.050 0.000 0.291 112 I C -0.220 175.543 176.117 -0.591 0.000 1.006 112 I CA -0.052 60.897 61.300 -0.584 0.000 1.265 112 I CB 0.740 38.271 38.000 -0.782 0.000 1.387 112 I HN 0.333 nan 8.210 nan 0.000 0.475 113 F N 3.250 123.174 119.950 -0.044 0.000 2.575 113 F HA 0.346 4.904 4.527 0.050 0.000 0.330 113 F C 0.838 176.663 175.800 0.043 0.000 1.056 113 F CA -1.068 56.939 58.000 0.011 0.000 0.964 113 F CB 0.843 39.871 39.000 0.046 0.000 1.258 113 F HN 0.488 nan 8.300 nan 0.000 0.484 114 E N 0.707 121.072 120.200 0.274 0.000 2.437 114 E HA -0.077 4.303 4.350 0.050 0.000 0.263 114 E C -1.447 175.295 176.600 0.236 0.000 1.030 114 E CA -0.238 56.285 56.400 0.205 0.000 0.934 114 E CB 0.523 30.310 29.700 0.144 0.000 0.943 114 E HN 0.606 nan 8.360 nan 0.000 0.444 115 Y N 2.967 123.329 120.300 0.103 0.000 2.299 115 Y HA 0.379 4.960 4.550 0.051 0.000 0.326 115 Y C -0.991 174.951 175.900 0.069 0.000 1.164 115 Y CA -0.689 57.465 58.100 0.090 0.000 1.234 115 Y CB 1.139 39.651 38.460 0.085 0.000 1.219 115 Y HN 0.346 nan 8.280 nan 0.000 0.497 116 V N 5.984 125.470 119.914 -0.714 0.000 2.483 116 V HA 0.157 4.307 4.120 0.050 0.000 0.297 116 V C -0.583 174.943 176.094 -0.946 0.000 1.027 116 V CA -1.245 60.705 62.300 -0.583 0.000 0.855 116 V CB 1.558 33.218 31.823 -0.271 0.000 0.995 116 V HN 0.775 nan 8.190 nan 0.000 0.424 117 N N 4.059 122.379 118.700 -0.633 0.000 2.671 117 N HA 0.012 4.782 4.740 0.050 0.000 0.274 117 N C -0.058 175.359 175.510 -0.154 0.000 1.188 117 N CA 0.185 53.054 53.050 -0.301 0.000 1.065 117 N CB -0.232 38.258 38.487 0.005 0.000 1.415 117 N HN 0.792 nan 8.380 nan 0.000 0.511 118 N N 1.120 119.717 118.700 -0.172 0.000 2.530 118 N HA 0.138 4.908 4.740 0.050 0.000 0.273 118 N C -1.006 174.474 175.510 -0.050 0.000 1.173 118 N CA -0.002 52.988 53.050 -0.100 0.000 0.967 118 N CB 0.631 39.053 38.487 -0.109 0.000 1.109 118 N HN 0.184 nan 8.380 nan 0.000 0.453 119 T N 2.361 116.889 114.554 -0.042 0.000 2.749 119 T HA 0.109 4.489 4.350 0.050 0.000 0.287 119 T C -0.572 174.082 174.700 -0.077 0.000 0.970 119 T CA -0.422 61.652 62.100 -0.043 0.000 0.980 119 T CB 0.544 69.400 68.868 -0.020 0.000 0.924 119 T HN 0.558 nan 8.240 nan 0.000 0.456 120 D N 1.881 122.221 120.400 -0.100 0.000 2.583 120 D HA -0.061 4.609 4.640 0.050 0.000 0.232 120 D C 1.226 177.375 176.300 -0.251 0.000 1.128 120 D CA -0.107 53.800 54.000 -0.154 0.000 0.859 120 D CB 0.303 40.983 40.800 -0.200 0.000 1.169 120 D HN 0.502 nan 8.370 nan 0.000 0.481 121 F N 3.677 123.335 119.950 -0.488 0.000 2.120 121 F HA -0.164 4.394 4.527 0.052 0.000 0.300 121 F C 1.736 177.150 175.800 -0.644 0.000 1.095 121 F CA 0.927 58.387 58.000 -0.900 0.000 1.249 121 F CB -0.535 37.519 39.000 -1.577 0.000 0.995 121 F HN 0.190 nan 8.300 nan 0.000 0.480 122 K N 1.307 120.853 120.400 -1.423 0.000 2.152 122 K HA -0.074 4.276 4.320 0.050 0.000 0.206 122 K C 2.253 178.604 176.600 -0.415 0.000 1.048 122 K CA 1.480 57.224 56.287 -0.905 0.000 0.933 122 K CB -0.995 31.012 32.500 -0.821 0.000 0.721 122 K HN 0.431 nan 8.250 nan 0.000 0.447 123 V N 0.776 120.488 119.914 -0.337 0.000 2.374 123 V HA -0.117 4.033 4.120 0.050 0.000 0.241 123 V C 2.271 178.309 176.094 -0.093 0.000 1.034 123 V CA 0.881 63.078 62.300 -0.171 0.000 1.037 123 V CB -0.518 31.223 31.823 -0.137 0.000 0.682 123 V HN 0.094 nan 8.190 nan 0.000 0.463 124 L N -0.641 120.530 121.223 -0.087 0.000 2.056 124 L HA -0.131 4.239 4.340 0.050 0.000 0.207 124 L C 2.454 179.394 176.870 0.117 0.000 1.078 124 L CA 2.125 56.962 54.840 -0.006 0.000 0.749 124 L CB -0.818 41.226 42.059 -0.025 0.000 0.901 124 L HN 0.288 nan 8.230 nan 0.000 0.433 125 Y N 0.422 120.677 120.300 -0.074 0.000 2.114 125 Y HA -0.122 4.459 4.550 0.052 0.000 0.282 125 Y C -0.214 175.677 175.900 -0.015 0.000 1.165 125 Y CA 1.057 59.140 58.100 -0.029 0.000 1.148 125 Y CB -2.550 35.935 38.460 0.041 0.000 0.972 125 Y HN 0.326 nan 8.280 nan 0.000 0.504 126 P HA -0.069 nan 4.420 nan 0.000 0.230 126 P C 1.415 178.766 177.300 0.085 0.000 1.158 126 P CA 1.858 65.012 63.100 0.091 0.000 0.769 126 P CB -0.275 31.456 31.700 0.052 0.000 0.807 127 T N -3.840 110.759 114.554 0.075 0.000 3.065 127 T HA 0.110 4.489 4.350 0.050 0.000 0.252 127 T C 0.586 175.350 174.700 0.106 0.000 1.099 127 T CA 0.020 62.169 62.100 0.081 0.000 1.063 127 T CB -0.739 68.174 68.868 0.075 0.000 0.948 127 T HN -0.067 nan 8.240 nan 0.000 0.506 128 L N 3.752 125.027 121.223 0.086 0.000 2.367 128 L HA 0.342 4.712 4.340 0.050 0.000 0.275 128 L C 1.210 178.163 176.870 0.138 0.000 1.129 128 L CA -0.835 54.064 54.840 0.098 0.000 0.839 128 L CB 0.827 42.905 42.059 0.033 0.000 1.133 128 L HN 0.302 nan 8.230 nan 0.000 0.453 129 T N -2.052 112.601 114.554 0.165 0.000 2.748 129 T HA -0.044 4.335 4.350 0.050 0.000 0.304 129 T C 0.853 175.630 174.700 0.129 0.000 1.041 129 T CA -0.192 62.010 62.100 0.170 0.000 1.033 129 T CB 0.879 69.844 68.868 0.162 0.000 0.995 129 T HN 0.728 nan 8.240 nan 0.000 0.536 130 D N -0.651 119.824 120.400 0.126 0.000 2.123 130 D HA -0.206 4.464 4.640 0.050 0.000 0.196 130 D C 1.676 178.021 176.300 0.075 0.000 0.992 130 D CA 1.361 55.401 54.000 0.067 0.000 0.833 130 D CB -0.442 40.398 40.800 0.067 0.000 0.954 130 D HN 0.676 nan 8.370 nan 0.000 0.455 131 Y N 1.111 121.398 120.300 -0.023 0.000 2.181 131 Y HA -0.135 4.444 4.550 0.049 0.000 0.288 131 Y C 1.769 177.654 175.900 -0.024 0.000 1.146 131 Y CA 1.905 59.970 58.100 -0.058 0.000 1.164 131 Y CB -0.286 38.130 38.460 -0.073 0.000 0.982 131 Y HN -0.006 nan 8.280 nan 0.000 0.515 132 D N 0.257 120.654 120.400 -0.005 0.000 2.097 132 D HA -0.221 4.449 4.640 0.050 0.000 0.195 132 D C 2.381 178.688 176.300 0.011 0.000 0.989 132 D CA 1.857 55.824 54.000 -0.055 0.000 0.827 132 D CB -0.385 40.540 40.800 0.208 0.000 0.966 132 D HN 0.426 nan 8.370 nan 0.000 0.456 133 I N 1.253 121.864 120.570 0.068 0.000 2.113 133 I HA -0.328 3.872 4.170 0.050 0.000 0.242 133 I C 2.663 178.868 176.117 0.147 0.000 1.064 133 I CA 1.390 62.751 61.300 0.102 0.000 1.320 133 I CB -0.124 37.910 38.000 0.057 0.000 1.028 133 I HN -0.042 nan 8.210 nan 0.000 0.406 134 R N -0.516 119.998 120.500 0.023 0.000 2.083 134 R HA -0.255 4.115 4.340 0.050 0.000 0.237 134 R C 2.384 178.663 176.300 -0.036 0.000 1.137 134 R CA 2.103 58.155 56.100 -0.079 0.000 0.951 134 R CB -0.911 29.090 30.300 -0.499 0.000 0.851 134 R HN 0.387 nan 8.270 nan 0.000 0.434 135 Y N 0.695 120.718 120.300 -0.461 0.000 2.097 135 Y HA -0.311 4.272 4.550 0.055 0.000 0.282 135 Y C 1.967 177.688 175.900 -0.300 0.000 1.152 135 Y CA 1.636 59.410 58.100 -0.543 0.000 1.136 135 Y CB -0.354 37.581 38.460 -0.875 0.000 0.975 135 Y HN -0.016 nan 8.280 nan 0.000 0.498 136 Y N -0.587 119.723 120.300 0.017 0.000 2.263 136 Y HA -0.186 4.394 4.550 0.050 0.000 0.292 136 Y C 2.425 178.276 175.900 -0.081 0.000 1.130 136 Y CA 0.742 58.815 58.100 -0.044 0.000 1.179 136 Y CB -0.591 37.880 38.460 0.019 0.000 0.998 136 Y HN 0.125 nan 8.280 nan 0.000 0.532 137 I N -1.102 119.560 120.570 0.152 0.000 2.286 137 I HA -0.341 3.859 4.170 0.050 0.000 0.248 137 I C 2.152 178.203 176.117 -0.111 0.000 1.115 137 I CA 1.519 62.885 61.300 0.111 0.000 1.392 137 I CB -1.419 36.770 38.000 0.315 0.000 1.065 137 I HN 0.237 nan 8.210 nan 0.000 0.418 138 Y N 2.205 122.290 120.300 -0.359 0.000 2.200 138 Y HA -0.209 4.354 4.550 0.022 0.000 0.290 138 Y C 2.558 178.182 175.900 -0.460 0.000 1.137 138 Y CA 1.594 59.309 58.100 -0.643 0.000 1.163 138 Y CB 0.060 38.137 38.460 -0.639 0.000 0.988 138 Y HN 0.134 nan 8.280 nan 0.000 0.518 139 E N -0.081 119.926 120.200 -0.322 0.000 2.077 139 E HA -0.202 4.178 4.350 0.050 0.000 0.193 139 E C 2.195 178.650 176.600 -0.242 0.000 0.989 139 E CA 1.093 57.314 56.400 -0.297 0.000 0.800 139 E CB -0.797 28.767 29.700 -0.227 0.000 0.746 139 E HN 0.443 nan 8.360 nan 0.000 0.452 140 L N 0.802 121.911 121.223 -0.190 0.000 2.046 140 L HA -0.103 4.266 4.340 0.050 0.000 0.208 140 L C 2.292 179.020 176.870 -0.237 0.000 1.077 140 L CA 1.293 56.025 54.840 -0.180 0.000 0.747 140 L CB -0.596 41.381 42.059 -0.136 0.000 0.896 140 L HN 0.071 nan 8.230 nan 0.000 0.432 141 L N -0.737 120.299 121.223 -0.311 0.000 2.129 141 L HA -0.279 4.091 4.340 0.050 0.000 0.212 141 L C 2.520 179.165 176.870 -0.376 0.000 1.087 141 L CA 1.444 56.066 54.840 -0.364 0.000 0.757 141 L CB -0.472 41.276 42.059 -0.519 0.000 0.896 141 L HN 0.293 nan 8.230 nan 0.000 0.434 142 K N -0.402 119.747 120.400 -0.417 0.000 2.057 142 K HA -0.109 4.241 4.320 0.050 0.000 0.206 142 K C 2.241 178.741 176.600 -0.167 0.000 1.050 142 K CA 1.252 57.348 56.287 -0.318 0.000 0.935 142 K CB -0.240 32.065 32.500 -0.325 0.000 0.715 142 K HN 0.285 nan 8.250 nan 0.000 0.439 143 A N 1.365 124.099 122.820 -0.144 0.000 1.898 143 A HA -0.110 4.240 4.320 0.050 0.000 0.216 143 A C 2.118 179.676 177.584 -0.043 0.000 1.181 143 A CA 1.199 53.219 52.037 -0.029 0.000 0.620 143 A CB -0.577 18.411 19.000 -0.020 0.000 0.819 143 A HN 0.127 nan 8.150 nan 0.000 0.442 144 L N -0.752 120.352 121.223 -0.198 0.000 2.005 144 L HA -0.172 4.198 4.340 0.050 0.000 0.207 144 L C 2.474 179.026 176.870 -0.531 0.000 1.072 144 L CA 1.774 56.359 54.840 -0.425 0.000 0.744 144 L CB -0.652 41.167 42.059 -0.401 0.000 0.895 144 L HN 0.446 nan 8.230 nan 0.000 0.433 145 D N -0.665 119.573 120.400 -0.270 0.000 2.123 145 D HA -0.299 4.371 4.640 0.050 0.000 0.196 145 D C 2.079 178.283 176.300 -0.159 0.000 0.992 145 D CA 1.379 55.300 54.000 -0.132 0.000 0.833 145 D CB -0.117 40.648 40.800 -0.057 0.000 0.954 145 D HN 0.282 nan 8.370 nan 0.000 0.455 146 Y N 0.823 120.987 120.300 -0.227 0.000 2.128 146 Y HA -0.266 4.309 4.550 0.043 0.000 0.284 146 Y C 2.640 178.404 175.900 -0.228 0.000 1.154 146 Y CA 2.079 60.054 58.100 -0.208 0.000 1.149 146 Y CB -0.834 37.532 38.460 -0.156 0.000 0.976 146 Y HN 0.387 nan 8.280 nan 0.000 0.505 147 C N -0.831 118.295 119.300 -0.290 0.000 2.457 147 C HA -0.067 4.423 4.460 0.050 0.000 0.278 147 C C 2.432 177.289 174.990 -0.222 0.000 1.309 147 C CA 1.150 59.999 59.018 -0.281 0.000 1.735 147 C CB -1.735 26.044 27.740 0.064 0.000 1.992 147 C HN 0.626 nan 8.230 nan 0.000 0.493 148 H N 2.234 121.087 119.070 -0.363 0.000 2.387 148 H HA -0.128 4.454 4.556 0.043 0.000 0.299 148 H C 2.681 177.343 175.328 -1.110 0.000 1.099 148 H CA 1.710 57.313 56.048 -0.741 0.000 1.315 148 H CB 0.000 29.392 29.762 -0.617 0.000 1.380 148 H HN 0.748 nan 8.280 nan 0.000 0.513 149 S N 0.606 115.616 115.700 -1.149 0.000 2.402 149 S HA -0.127 4.372 4.470 0.050 0.000 0.229 149 S C 1.792 175.942 174.600 -0.750 0.000 1.021 149 S CA 0.765 58.004 58.200 -1.601 0.000 0.974 149 S CB 0.084 62.623 63.200 -1.101 0.000 0.800 149 S HN 0.347 nan 8.310 nan 0.000 0.484 150 Q N 0.651 120.106 119.800 -0.574 0.000 2.403 150 Q HA 0.263 4.633 4.340 0.050 0.000 0.203 150 Q C 1.329 177.323 176.000 -0.010 0.000 0.932 150 Q CA 0.684 56.301 55.803 -0.310 0.000 0.945 150 Q CB 0.311 28.789 28.738 -0.433 0.000 1.045 150 Q HN 0.845 nan 8.270 nan 0.000 0.511 151 G N 1.000 109.794 108.800 -0.010 0.000 2.144 151 G HA2 -0.228 3.762 3.960 0.050 0.000 0.218 151 G HA3 -0.228 3.762 3.960 0.050 0.000 0.218 151 G C -0.074 175.016 174.900 0.316 0.000 0.988 151 G CA -0.248 45.017 45.100 0.276 0.000 0.659 151 G HN 0.256 nan 8.290 nan 0.000 0.522 152 I N 1.062 121.738 120.570 0.176 0.000 2.412 152 I HA 0.637 4.837 4.170 0.050 0.000 0.296 152 I C 0.634 176.984 176.117 0.388 0.000 0.987 152 I CA -0.763 60.607 61.300 0.117 0.000 1.180 152 I CB 1.630 39.559 38.000 -0.119 0.000 1.340 152 I HN 0.095 nan 8.210 nan 0.000 0.455 153 M N 4.557 124.332 119.600 0.292 0.000 2.238 153 M HA 0.306 4.816 4.480 0.050 0.000 0.350 153 M C 1.121 177.587 176.300 0.277 0.000 1.138 153 M CA -0.549 54.945 55.300 0.324 0.000 1.040 153 M CB 1.456 34.117 32.600 0.101 0.000 1.639 153 M HN 0.595 nan 8.290 nan 0.000 0.451 154 H N 3.949 123.149 119.070 0.218 0.000 2.357 154 H HA 0.013 4.600 4.556 0.051 0.000 0.301 154 H C 0.478 175.765 175.328 -0.070 0.000 1.082 154 H CA 1.882 57.914 56.048 -0.027 0.000 1.342 154 H CB 0.448 30.004 29.762 -0.343 0.000 1.389 154 H HN 0.747 nan 8.280 nan 0.000 0.511 155 R N 0.096 120.637 120.500 0.069 0.000 3.946 155 R HA -0.197 4.173 4.340 0.050 0.000 0.329 155 R C -0.675 175.607 176.300 -0.030 0.000 1.209 155 R CA 1.055 57.162 56.100 0.011 0.000 0.909 155 R CB -1.389 28.905 30.300 -0.010 0.000 1.355 155 R HN 0.377 nan 8.270 nan 0.000 0.539 156 D N -0.391 120.042 120.400 0.054 0.000 3.404 156 D HA 0.114 4.784 4.640 0.050 0.000 0.329 156 D C -0.870 175.484 176.300 0.090 0.000 1.421 156 D CA -0.161 53.847 54.000 0.013 0.000 0.742 156 D CB 0.697 41.406 40.800 -0.151 0.000 1.290 156 D HN -0.036 nan 8.370 nan 0.000 0.600 157 V N 2.644 122.569 119.914 0.017 0.000 2.470 157 V HA 0.392 4.542 4.120 0.050 0.000 0.276 157 V C 0.412 176.252 176.094 -0.422 0.000 1.040 157 V CA 0.396 62.547 62.300 -0.248 0.000 1.008 157 V CB 0.701 32.398 31.823 -0.211 0.000 0.990 157 V HN 0.314 nan 8.190 nan 0.000 0.477 158 K N 4.275 124.332 120.400 -0.572 0.000 2.578 158 K HA 0.534 4.883 4.320 0.050 0.000 0.287 158 K C -2.845 173.398 176.600 -0.596 0.000 1.010 158 K CA -1.655 54.052 56.287 -0.966 0.000 0.889 158 K CB 1.339 33.056 32.500 -1.305 0.000 1.514 158 K HN 0.071 nan 8.250 nan 0.000 0.424 159 P HA -0.153 nan 4.420 nan 0.000 0.218 159 P C 0.533 177.394 177.300 -0.731 0.000 1.149 159 P CA 1.221 63.878 63.100 -0.738 0.000 0.817 159 P CB -0.147 30.668 31.700 -1.475 0.000 0.785 160 H N -1.399 117.226 119.070 -0.741 0.000 2.457 160 H HA 0.029 4.614 4.556 0.049 0.000 0.294 160 H C 0.824 176.000 175.328 -0.253 0.000 1.064 160 H CA 0.718 56.566 56.048 -0.334 0.000 1.330 160 H CB -0.380 29.278 29.762 -0.172 0.000 1.395 160 H HN 0.165 nan 8.280 nan 0.000 0.541 161 N N 0.782 119.379 118.700 -0.171 0.000 2.314 161 N HA 0.053 4.823 4.740 0.050 0.000 0.200 161 N C -0.499 174.864 175.510 -0.246 0.000 1.135 161 N CA 0.137 53.065 53.050 -0.202 0.000 0.835 161 N CB 1.032 39.389 38.487 -0.217 0.000 0.989 161 N HN 0.003 nan 8.380 nan 0.000 0.478 162 V N 2.170 121.949 119.914 -0.224 0.000 2.325 162 V HA 0.318 4.468 4.120 0.050 0.000 0.280 162 V C -0.133 175.879 176.094 -0.137 0.000 1.016 162 V CA -0.593 61.596 62.300 -0.184 0.000 0.818 162 V CB 1.376 33.099 31.823 -0.166 0.000 1.019 162 V HN 0.052 nan 8.190 nan 0.000 0.434 163 M N 5.811 125.337 119.600 -0.124 0.000 2.162 163 M HA 0.510 5.019 4.480 0.050 0.000 0.356 163 M C -0.483 175.757 176.300 -0.101 0.000 1.303 163 M CA 0.063 55.296 55.300 -0.111 0.000 1.116 163 M CB 0.843 33.372 32.600 -0.118 0.000 1.632 163 M HN 0.411 nan 8.290 nan 0.000 0.469 164 I N 2.533 123.039 120.570 -0.107 0.000 2.493 164 I HA 0.133 4.333 4.170 0.050 0.000 0.279 164 I C -0.098 175.980 176.117 -0.065 0.000 1.045 164 I CA -0.672 60.555 61.300 -0.121 0.000 1.106 164 I CB 1.634 39.464 38.000 -0.283 0.000 1.216 164 I HN 0.493 nan 8.210 nan 0.000 0.459 165 D N 5.432 125.820 120.400 -0.019 0.000 2.349 165 D HA -0.042 4.628 4.640 0.050 0.000 0.266 165 D C 1.065 177.450 176.300 0.142 0.000 1.293 165 D CA 0.661 54.681 54.000 0.035 0.000 0.926 165 D CB 0.608 41.419 40.800 0.018 0.000 1.090 165 D HN 0.590 nan 8.370 nan 0.000 0.502 166 H N 3.091 122.177 119.070 0.026 0.000 2.470 166 H HA -0.030 4.555 4.556 0.049 0.000 0.289 166 H C 1.191 176.580 175.328 0.102 0.000 1.033 166 H CA 0.607 56.709 56.048 0.091 0.000 1.331 166 H CB 0.853 30.653 29.762 0.064 0.000 1.414 166 H HN 0.531 nan 8.280 nan 0.000 0.545 167 E N 0.543 120.783 120.200 0.067 0.000 2.031 167 E HA -0.130 4.250 4.350 0.050 0.000 0.193 167 E C 1.789 178.390 176.600 0.002 0.000 0.994 167 E CA 0.938 57.330 56.400 -0.013 0.000 0.800 167 E CB 0.143 29.855 29.700 0.020 0.000 0.752 167 E HN 0.449 nan 8.360 nan 0.000 0.447 168 L N 0.365 121.620 121.223 0.052 0.000 2.612 168 L HA 0.153 4.523 4.340 0.050 0.000 0.230 168 L C 0.135 177.068 176.870 0.105 0.000 1.140 168 L CA -0.023 54.853 54.840 0.060 0.000 0.896 168 L CB -0.139 41.958 42.059 0.063 0.000 1.065 168 L HN 0.097 nan 8.230 nan 0.000 0.447 169 R N 0.359 120.957 120.500 0.162 0.000 3.502 169 R HA -0.219 4.151 4.340 0.050 0.000 0.266 169 R C 0.271 176.820 176.300 0.414 0.000 1.077 169 R CA 0.669 56.967 56.100 0.329 0.000 0.718 169 R CB -1.723 28.621 30.300 0.073 0.000 1.120 169 R HN 0.309 nan 8.270 nan 0.000 0.457 170 K N 1.249 121.812 120.400 0.271 0.000 2.156 170 K HA 0.563 4.913 4.320 0.050 0.000 0.271 170 K C -0.665 176.025 176.600 0.151 0.000 0.995 170 K CA -0.612 55.782 56.287 0.178 0.000 0.890 170 K CB 0.976 33.531 32.500 0.092 0.000 1.073 170 K HN 0.200 nan 8.250 nan 0.000 0.454 171 L N 3.640 124.928 121.223 0.109 0.000 2.431 171 L HA 0.604 4.974 4.340 0.050 0.000 0.266 171 L C -1.503 175.367 176.870 0.001 0.000 0.978 171 L CA -0.690 54.179 54.840 0.048 0.000 0.822 171 L CB 1.543 43.660 42.059 0.097 0.000 1.310 171 L HN 0.646 nan 8.230 nan 0.000 0.409 172 R N 4.244 124.726 120.500 -0.031 0.000 2.575 172 R HA 0.467 4.837 4.340 0.050 0.000 0.293 172 R C -1.458 174.812 176.300 -0.051 0.000 0.983 172 R CA -0.879 55.206 56.100 -0.024 0.000 0.887 172 R CB 2.084 32.371 30.300 -0.021 0.000 1.184 172 R HN 0.542 nan 8.270 nan 0.000 0.445 173 L N 5.258 126.475 121.223 -0.011 0.000 2.278 173 L HA 0.434 4.804 4.340 0.050 0.000 0.287 173 L C 0.021 176.894 176.870 0.004 0.000 1.072 173 L CA -0.080 54.701 54.840 -0.098 0.000 0.819 173 L CB 0.085 42.076 42.059 -0.113 0.000 1.176 173 L HN 0.662 nan 8.230 nan 0.000 0.435 174 I N 0.555 121.025 120.570 -0.167 0.000 3.449 174 I HA 0.623 4.823 4.170 0.050 0.000 0.294 174 I C -0.258 175.698 176.117 -0.267 0.000 1.163 174 I CA -0.902 60.306 61.300 -0.153 0.000 1.010 174 I CB 1.153 39.024 38.000 -0.215 0.000 1.307 174 I HN 0.521 nan 8.210 nan 0.000 0.518 175 D N 1.231 121.517 120.400 -0.189 0.000 2.956 175 D HA -0.203 4.467 4.640 0.050 0.000 0.240 175 D C -0.834 175.280 176.300 -0.310 0.000 1.141 175 D CA 0.687 54.591 54.000 -0.160 0.000 0.820 175 D CB -0.645 40.077 40.800 -0.131 0.000 0.988 175 D HN 0.662 nan 8.370 nan 0.000 0.417 176 W N 0.425 121.658 121.300 -0.112 0.000 3.468 176 W HA 0.419 5.105 4.660 0.044 0.000 0.352 176 W C 2.095 178.492 176.519 -0.204 0.000 1.212 176 W CA 0.058 57.278 57.345 -0.210 0.000 1.770 176 W CB -0.032 29.366 29.460 -0.103 0.000 1.005 176 W HN 0.387 nan 8.180 nan 0.000 0.766 177 G N -0.003 108.757 108.800 -0.067 0.000 2.448 177 G HA2 -0.143 3.847 3.960 0.050 0.000 0.218 177 G HA3 -0.143 3.847 3.960 0.050 0.000 0.218 177 G C 1.211 176.009 174.900 -0.171 0.000 1.135 177 G CA 0.542 45.585 45.100 -0.095 0.000 0.784 177 G HN 0.304 nan 8.290 nan 0.000 0.543 178 L N 0.408 121.503 121.223 -0.213 0.000 2.640 178 L HA 0.382 4.752 4.340 0.050 0.000 0.230 178 L C 1.654 178.422 176.870 -0.169 0.000 1.123 178 L CA -0.418 54.309 54.840 -0.188 0.000 0.900 178 L CB 0.033 41.990 42.059 -0.170 0.000 1.146 178 L HN 0.185 nan 8.230 nan 0.000 0.484 179 A N 0.947 123.659 122.820 -0.180 0.000 2.448 179 A HA 0.307 4.657 4.320 0.050 0.000 0.239 179 A C -0.067 177.475 177.584 -0.069 0.000 1.080 179 A CA 0.396 52.391 52.037 -0.070 0.000 0.779 179 A CB 0.548 19.656 19.000 0.180 0.000 1.026 179 A HN 0.250 nan 8.150 nan 0.000 0.499 180 E N -0.463 119.700 120.200 -0.061 0.000 2.363 180 E HA 0.501 4.881 4.350 0.050 0.000 0.281 180 E C -1.571 175.010 176.600 -0.032 0.000 0.953 180 E CA -0.521 55.859 56.400 -0.033 0.000 0.778 180 E CB 0.473 30.168 29.700 -0.007 0.000 1.220 180 E HN 0.389 nan 8.360 nan 0.000 0.431 181 F N 2.788 122.802 119.950 0.107 0.000 2.607 181 F HA 0.116 4.673 4.527 0.050 0.000 0.374 181 F C 0.307 176.067 175.800 -0.066 0.000 1.104 181 F CA 0.451 58.488 58.000 0.063 0.000 1.296 181 F CB 0.315 39.386 39.000 0.119 0.000 1.085 181 F HN 0.402 nan 8.300 nan 0.000 0.584 182 Y N 3.619 123.886 120.300 -0.055 0.000 2.336 182 Y HA 0.325 4.909 4.550 0.056 0.000 0.335 182 Y C -0.692 174.995 175.900 -0.355 0.000 1.046 182 Y CA -0.710 57.278 58.100 -0.188 0.000 1.198 182 Y CB 0.112 38.326 38.460 -0.409 0.000 1.182 182 Y HN 0.532 nan 8.280 nan 0.000 0.502 183 H N 6.212 124.816 119.070 -0.777 0.000 2.589 183 H HA 0.364 4.951 4.556 0.052 0.000 0.351 183 H C -2.555 172.182 175.328 -0.985 0.000 1.074 183 H CA -2.344 53.272 56.048 -0.721 0.000 1.203 183 H CB 1.431 30.921 29.762 -0.453 0.000 1.558 183 H HN 0.521 nan 8.280 nan 0.000 0.522 184 P HA 0.059 nan 4.420 nan 0.000 0.267 184 P C 0.897 178.088 177.300 -0.180 0.000 1.205 184 P CA 0.754 63.698 63.100 -0.260 0.000 0.765 184 P CB 0.674 32.343 31.700 -0.052 0.000 0.828 185 G N 2.007 110.746 108.800 -0.103 0.000 2.166 185 G HA2 -0.319 3.671 3.960 0.050 0.000 0.260 185 G HA3 -0.319 3.671 3.960 0.050 0.000 0.260 185 G C 0.215 174.998 174.900 -0.195 0.000 0.986 185 G CA 0.207 45.248 45.100 -0.099 0.000 0.683 185 G HN 0.684 nan 8.290 nan 0.000 0.527 186 K N 0.748 120.958 120.400 -0.318 0.000 2.297 186 K HA 0.447 4.797 4.320 0.050 0.000 0.286 186 K C 0.157 176.339 176.600 -0.698 0.000 1.053 186 K CA -0.464 55.515 56.287 -0.512 0.000 0.940 186 K CB 0.448 32.584 32.500 -0.607 0.000 1.019 186 K HN 0.274 nan 8.250 nan 0.000 0.475 187 E N 3.747 123.632 120.200 -0.524 0.000 2.194 187 E HA 0.119 4.499 4.350 0.050 0.000 0.284 187 E C -1.309 175.008 176.600 -0.471 0.000 1.035 187 E CA -0.398 55.775 56.400 -0.379 0.000 0.836 187 E CB 0.482 30.069 29.700 -0.188 0.000 1.070 187 E HN 0.433 nan 8.360 nan 0.000 0.401 188 Y N 2.320 122.508 120.300 -0.187 0.000 2.568 188 Y HA 0.233 4.813 4.550 0.051 0.000 0.327 188 Y C 0.804 176.717 175.900 0.022 0.000 1.163 188 Y CA -1.074 56.934 58.100 -0.153 0.000 1.219 188 Y CB 0.880 39.073 38.460 -0.445 0.000 1.308 188 Y HN 0.471 nan 8.280 nan 0.000 0.503 189 N N 0.959 119.817 118.700 0.264 0.000 2.497 189 N HA 0.020 4.790 4.740 0.050 0.000 0.268 189 N C 0.513 176.191 175.510 0.280 0.000 1.171 189 N CA 0.158 53.332 53.050 0.206 0.000 0.948 189 N CB 1.558 40.135 38.487 0.150 0.000 1.069 189 N HN 0.665 nan 8.380 nan 0.000 0.460 190 V N 2.168 122.196 119.914 0.190 0.000 3.649 190 V HA 0.239 4.389 4.120 0.050 0.000 0.275 190 V C 0.986 177.093 176.094 0.022 0.000 1.281 190 V CA 0.519 62.883 62.300 0.107 0.000 1.143 190 V CB -0.373 31.479 31.823 0.048 0.000 0.892 190 V HN 0.465 nan 8.190 nan 0.000 0.441 191 R N 1.480 122.007 120.500 0.046 0.000 4.263 191 R HA 0.400 4.770 4.340 0.050 0.000 0.248 191 R C 0.069 176.385 176.300 0.026 0.000 1.796 191 R CA 0.242 56.355 56.100 0.021 0.000 1.518 191 R CB 0.305 30.621 30.300 0.028 0.000 1.342 191 R HN 0.691 nan 8.270 nan 0.000 0.706 192 V N -3.752 116.169 119.914 0.012 0.000 3.182 192 V HA 0.934 5.084 4.120 0.050 0.000 0.311 192 V C 0.437 176.519 176.094 -0.020 0.000 1.221 192 V CA -0.757 61.546 62.300 0.005 0.000 1.060 192 V CB 1.286 33.129 31.823 0.033 0.000 1.164 192 V HN 0.402 nan 8.190 nan 0.000 0.466 193 A N 0.333 123.141 122.820 -0.019 0.000 6.890 193 A HA -0.011 4.339 4.320 0.050 0.000 0.242 193 A C 0.281 177.874 177.584 0.016 0.000 2.184 193 A CA 0.669 52.708 52.037 0.004 0.000 0.705 193 A CB -2.391 16.625 19.000 0.027 0.000 0.983 193 A HN 2.074 nan 8.150 nan 0.000 0.384 194 S N -0.791 114.947 115.700 0.064 0.000 2.608 194 S HA 0.566 5.066 4.470 0.050 0.000 0.291 194 S C 1.285 175.912 174.600 0.044 0.000 1.146 194 S CA 0.064 58.293 58.200 0.048 0.000 1.043 194 S CB 1.676 64.915 63.200 0.065 0.000 1.037 194 S HN 0.932 nan 8.310 nan 0.000 0.520 195 R N 0.598 120.986 120.500 -0.188 0.000 2.112 195 R HA -0.204 4.166 4.340 0.050 0.000 0.242 195 R C 0.949 177.131 176.300 -0.197 0.000 1.137 195 R CA 2.134 58.057 56.100 -0.296 0.000 0.944 195 R CB -0.507 29.475 30.300 -0.531 0.000 0.857 195 R HN 0.755 nan 8.270 nan 0.000 0.435 196 Y N -1.156 119.135 120.300 -0.015 0.000 2.632 196 Y HA 0.008 4.588 4.550 0.049 0.000 0.301 196 Y C 0.683 176.267 175.900 -0.527 0.000 1.172 196 Y CA 0.332 58.255 58.100 -0.296 0.000 1.328 196 Y CB -0.004 38.157 38.460 -0.498 0.000 1.016 196 Y HN 0.087 nan 8.280 nan 0.000 0.529 197 F N -0.914 119.201 119.950 0.275 0.000 2.772 197 F HA 0.287 4.843 4.527 0.048 0.000 0.316 197 F C 0.494 176.447 175.800 0.256 0.000 1.114 197 F CA -1.066 57.103 58.000 0.281 0.000 1.191 197 F CB 0.161 39.254 39.000 0.155 0.000 1.065 197 F HN -0.357 nan 8.300 nan 0.000 0.534 198 K N 1.531 122.075 120.400 0.241 0.000 2.339 198 K HA 0.392 4.742 4.320 0.050 0.000 0.286 198 K C 0.758 177.284 176.600 -0.122 0.000 1.050 198 K CA -0.246 56.064 56.287 0.039 0.000 0.956 198 K CB 0.761 33.230 32.500 -0.051 0.000 0.990 198 K HN 0.235 nan 8.250 nan 0.000 0.475 199 G N 3.443 112.041 108.800 -0.336 0.000 2.539 199 G HA2 0.105 4.095 3.960 0.050 0.000 0.258 199 G HA3 0.105 4.095 3.960 0.050 0.000 0.258 199 G C -1.754 172.681 174.900 -0.775 0.000 1.202 199 G CA -1.433 43.111 45.100 -0.926 0.000 0.851 199 G HN 0.355 nan 8.290 nan 0.000 0.556 200 P HA -0.214 nan 4.420 nan 0.000 0.218 200 P C 1.936 179.094 177.300 -0.236 0.000 1.154 200 P CA 1.719 64.514 63.100 -0.509 0.000 0.872 200 P CB 0.194 31.591 31.700 -0.506 0.000 0.790 201 E N 0.217 120.261 120.200 -0.261 0.000 2.118 201 E HA -0.183 4.196 4.350 0.050 0.000 0.195 201 E C 1.935 178.418 176.600 -0.195 0.000 0.992 201 E CA 1.365 57.664 56.400 -0.169 0.000 0.804 201 E CB -1.362 28.144 29.700 -0.324 0.000 0.741 201 E HN 0.281 nan 8.360 nan 0.000 0.458 202 L N 0.438 121.481 121.223 -0.299 0.000 2.044 202 L HA -0.090 4.280 4.340 0.050 0.000 0.205 202 L C 2.921 179.704 176.870 -0.143 0.000 1.075 202 L CA 0.880 55.574 54.840 -0.244 0.000 0.747 202 L CB -0.555 41.325 42.059 -0.298 0.000 0.903 202 L HN 0.060 nan 8.230 nan 0.000 0.435 203 L N 0.052 121.182 121.223 -0.155 0.000 2.191 203 L HA -0.135 4.235 4.340 0.050 0.000 0.212 203 L C 2.175 179.016 176.870 -0.048 0.000 1.103 203 L CA 0.899 55.674 54.840 -0.109 0.000 0.769 203 L CB -0.545 41.441 42.059 -0.121 0.000 0.908 203 L HN 0.300 nan 8.230 nan 0.000 0.438 204 V N -5.084 114.814 119.914 -0.026 0.000 3.621 204 V HA 0.169 4.319 4.120 0.050 0.000 0.285 204 V C 0.334 176.427 176.094 -0.000 0.000 1.346 204 V CA -0.089 62.219 62.300 0.014 0.000 1.104 204 V CB -0.123 31.738 31.823 0.063 0.000 0.913 204 V HN 0.480 nan 8.190 nan 0.000 0.432 205 D N -0.101 120.293 120.400 -0.011 0.000 3.091 205 D HA -0.182 4.488 4.640 0.050 0.000 0.216 205 D C 0.185 176.494 176.300 0.015 0.000 1.129 205 D CA 0.912 54.915 54.000 0.006 0.000 0.913 205 D CB -1.056 39.750 40.800 0.011 0.000 1.101 205 D HN 0.581 nan 8.370 nan 0.000 0.426 206 L N 1.443 122.665 121.223 -0.001 0.000 2.407 206 L HA 0.055 4.425 4.340 0.050 0.000 0.282 206 L C 1.553 178.485 176.870 0.103 0.000 1.110 206 L CA 0.144 54.981 54.840 -0.005 0.000 0.863 206 L CB 0.412 42.409 42.059 -0.104 0.000 1.207 206 L HN -0.017 nan 8.230 nan 0.000 0.454 207 Q N 1.532 121.398 119.800 0.110 0.000 2.402 207 Q HA -0.009 4.361 4.340 0.050 0.000 0.206 207 Q C -0.089 175.953 176.000 0.070 0.000 0.919 207 Q CA 0.343 56.245 55.803 0.166 0.000 0.923 207 Q CB 0.410 29.189 28.738 0.068 0.000 1.048 207 Q HN 0.765 nan 8.270 nan 0.000 0.515 208 D N 0.477 120.904 120.400 0.046 0.000 3.134 208 D HA -0.007 4.663 4.640 0.050 0.000 0.248 208 D C -0.065 176.297 176.300 0.102 0.000 1.273 208 D CA -0.391 53.624 54.000 0.025 0.000 0.904 208 D CB -0.825 39.995 40.800 0.034 0.000 1.089 208 D HN 0.179 nan 8.370 nan 0.000 0.478 209 Y N -0.477 119.892 120.300 0.115 0.000 2.344 209 Y HA 0.547 5.126 4.550 0.047 0.000 0.330 209 Y C 0.398 176.343 175.900 0.075 0.000 1.330 209 Y CA -0.896 57.180 58.100 -0.039 0.000 1.479 209 Y CB 0.693 39.036 38.460 -0.194 0.000 1.428 209 Y HN 0.051 nan 8.280 nan 0.000 0.544 210 D N -1.779 118.700 120.400 0.133 0.000 3.455 210 D HA 0.037 4.707 4.640 0.050 0.000 0.320 210 D C 0.347 176.488 176.300 -0.266 0.000 1.401 210 D CA -0.563 53.261 54.000 -0.294 0.000 0.982 210 D CB -0.097 40.312 40.800 -0.653 0.000 1.397 210 D HN 0.507 nan 8.370 nan 0.000 0.607 211 Y N 1.149 121.235 120.300 -0.357 0.000 2.256 211 Y HA -0.163 4.420 4.550 0.056 0.000 0.288 211 Y C 2.862 178.596 175.900 -0.277 0.000 1.155 211 Y CA 1.755 59.528 58.100 -0.545 0.000 1.203 211 Y CB -0.992 36.942 38.460 -0.877 0.000 0.980 211 Y HN 0.361 nan 8.280 nan 0.000 0.530 212 S N 0.167 115.900 115.700 0.056 0.000 2.420 212 S HA -0.238 4.262 4.470 0.050 0.000 0.237 212 S C 1.981 176.674 174.600 0.156 0.000 1.023 212 S CA 1.227 59.512 58.200 0.141 0.000 0.991 212 S CB -0.986 62.334 63.200 0.200 0.000 0.792 212 S HN 0.448 nan 8.310 nan 0.000 0.488 213 L N 2.546 123.830 121.223 0.103 0.000 2.042 213 L HA -0.127 4.243 4.340 0.050 0.000 0.210 213 L C 1.497 178.458 176.870 0.153 0.000 1.076 213 L CA 2.077 56.953 54.840 0.061 0.000 0.749 213 L CB -0.941 41.077 42.059 -0.069 0.000 0.893 213 L HN 0.068 nan 8.230 nan 0.000 0.432 214 D N -0.901 119.607 120.400 0.180 0.000 2.264 214 D HA -0.119 4.551 4.640 0.050 0.000 0.208 214 D C 2.089 178.495 176.300 0.177 0.000 0.966 214 D CA 1.035 55.159 54.000 0.207 0.000 0.864 214 D CB -0.004 40.997 40.800 0.334 0.000 0.933 214 D HN 0.390 nan 8.370 nan 0.000 0.499 215 M N -1.024 118.691 119.600 0.191 0.000 2.388 215 M HA -0.048 4.462 4.480 0.050 0.000 0.265 215 M C 2.075 178.433 176.300 0.098 0.000 1.088 215 M CA 0.413 55.785 55.300 0.121 0.000 1.134 215 M CB -0.917 31.756 32.600 0.121 0.000 1.384 215 M HN 0.252 nan 8.290 nan 0.000 0.447 216 W N 1.949 123.261 121.300 0.021 0.000 2.353 216 W HA -0.172 4.517 4.660 0.048 0.000 0.319 216 W C 2.009 178.575 176.519 0.079 0.000 1.207 216 W CA 1.984 59.345 57.345 0.027 0.000 1.291 216 W CB -0.479 28.991 29.460 0.016 0.000 1.159 216 W HN 0.217 nan 8.180 nan 0.000 0.478 217 S N 1.594 117.484 115.700 0.318 0.000 2.365 217 S HA -0.282 4.218 4.470 0.050 0.000 0.225 217 S C 1.764 176.443 174.600 0.131 0.000 1.039 217 S CA 1.794 60.173 58.200 0.297 0.000 1.033 217 S CB -1.148 62.197 63.200 0.242 0.000 0.887 217 S HN 0.304 nan 8.310 nan 0.000 0.447 218 L N 2.115 123.356 121.223 0.030 0.000 2.013 218 L HA -0.104 4.266 4.340 0.050 0.000 0.212 218 L C 2.313 179.132 176.870 -0.086 0.000 1.073 218 L CA 2.223 57.042 54.840 -0.035 0.000 0.753 218 L CB -1.307 40.722 42.059 -0.049 0.000 0.890 218 L HN 0.325 nan 8.230 nan 0.000 0.432 219 G N -1.587 107.086 108.800 -0.213 0.000 2.418 219 G HA2 -0.262 3.728 3.960 0.050 0.000 0.217 219 G HA3 -0.262 3.728 3.960 0.050 0.000 0.217 219 G C 1.597 176.253 174.900 -0.406 0.000 1.158 219 G CA 0.943 45.813 45.100 -0.382 0.000 0.771 219 G HN 0.559 nan 8.290 nan 0.000 0.545 220 C N 0.258 119.345 119.300 -0.355 0.000 2.413 220 C HA -0.081 4.409 4.460 0.050 0.000 0.277 220 C C 2.795 177.742 174.990 -0.072 0.000 1.228 220 C CA 1.321 60.207 59.018 -0.220 0.000 1.731 220 C CB -0.925 26.844 27.740 0.048 0.000 2.042 220 C HN 0.563 nan 8.230 nan 0.000 0.468 221 M N -0.462 119.223 119.600 0.140 0.000 2.149 221 M HA -0.172 4.338 4.480 0.050 0.000 0.261 221 M C 2.014 178.324 176.300 0.017 0.000 1.064 221 M CA 1.997 57.400 55.300 0.172 0.000 1.102 221 M CB -0.360 32.304 32.600 0.107 0.000 1.369 221 M HN 0.441 nan 8.290 nan 0.000 0.408 222 F N 0.736 120.545 119.950 -0.234 0.000 2.163 222 F HA 0.024 4.592 4.527 0.068 0.000 0.297 222 F C 2.223 177.715 175.800 -0.514 0.000 1.094 222 F CA 1.383 59.188 58.000 -0.326 0.000 1.290 222 F CB -0.660 38.140 39.000 -0.334 0.000 1.017 222 F HN 0.165 nan 8.300 nan 0.000 0.483 223 A N 0.327 122.666 122.820 -0.801 0.000 1.933 223 A HA -0.051 4.298 4.320 0.050 0.000 0.218 223 A C 2.483 179.586 177.584 -0.800 0.000 1.175 223 A CA 1.632 52.943 52.037 -1.209 0.000 0.628 223 A CB -1.811 16.078 19.000 -1.852 0.000 0.814 223 A HN 0.497 nan 8.150 nan 0.000 0.444 224 G N -0.674 107.879 108.800 -0.412 0.000 2.432 224 G HA2 -0.189 3.801 3.960 0.050 0.000 0.219 224 G HA3 -0.189 3.801 3.960 0.050 0.000 0.219 224 G C 1.616 176.456 174.900 -0.100 0.000 1.135 224 G CA 1.193 46.243 45.100 -0.083 0.000 0.767 224 G HN 0.499 nan 8.290 nan 0.000 0.550 225 M N 0.320 119.778 119.600 -0.236 0.000 2.098 225 M HA 0.087 4.597 4.480 0.050 0.000 0.262 225 M C 2.630 178.712 176.300 -0.363 0.000 1.072 225 M CA 1.355 56.507 55.300 -0.247 0.000 1.133 225 M CB -0.438 31.970 32.600 -0.320 0.000 1.344 225 M HN 0.392 nan 8.290 nan 0.000 0.414 226 I N -2.790 117.369 120.570 -0.685 0.000 2.439 226 I HA -0.129 4.071 4.170 0.050 0.000 0.251 226 I C 1.463 177.284 176.117 -0.493 0.000 1.139 226 I CA 1.425 62.286 61.300 -0.733 0.000 1.438 226 I CB -0.457 36.843 38.000 -1.167 0.000 1.085 226 I HN 0.036 nan 8.210 nan 0.000 0.427 227 F N 1.233 121.003 119.950 -0.300 0.000 2.749 227 F HA 0.366 4.925 4.527 0.053 0.000 0.300 227 F C 0.945 176.725 175.800 -0.034 0.000 1.103 227 F CA -0.721 57.206 58.000 -0.121 0.000 1.342 227 F CB -0.480 38.476 39.000 -0.074 0.000 1.098 227 F HN -0.022 nan 8.300 nan 0.000 0.586 228 R N 0.875 121.429 120.500 0.090 0.000 3.333 228 R HA -0.247 4.123 4.340 0.050 0.000 0.256 228 R C -0.023 176.336 176.300 0.099 0.000 1.010 228 R CA 0.621 56.770 56.100 0.082 0.000 0.680 228 R CB -1.508 28.837 30.300 0.075 0.000 1.102 228 R HN 0.274 nan 8.270 nan 0.000 0.440 229 K N 1.362 121.836 120.400 0.124 0.000 2.616 229 K HA 0.221 4.570 4.320 0.050 0.000 0.241 229 K C -1.072 175.567 176.600 0.065 0.000 0.961 229 K CA -0.522 55.814 56.287 0.082 0.000 0.942 229 K CB 0.936 33.495 32.500 0.098 0.000 1.153 229 K HN 0.138 nan 8.250 nan 0.000 0.452 230 E N 4.875 125.084 120.200 0.015 0.000 2.241 230 E HA 0.290 4.670 4.350 0.050 0.000 0.263 230 E C -2.326 174.223 176.600 -0.085 0.000 0.882 230 E CA -2.127 54.299 56.400 0.043 0.000 0.769 230 E CB 1.670 31.469 29.700 0.166 0.000 1.185 230 E HN 0.524 nan 8.360 nan 0.000 0.415 231 P HA -0.023 nan 4.420 nan 0.000 0.269 231 P C 0.156 177.379 177.300 -0.128 0.000 1.215 231 P CA -0.192 62.816 63.100 -0.154 0.000 0.780 231 P CB 0.797 32.228 31.700 -0.447 0.000 0.898 232 F N 1.427 121.218 119.950 -0.265 0.000 2.084 232 F HA 0.001 4.561 4.527 0.054 0.000 0.296 232 F C 0.769 176.333 175.800 -0.393 0.000 1.111 232 F CA 1.042 58.799 58.000 -0.405 0.000 1.224 232 F CB -0.226 38.406 39.000 -0.614 0.000 0.991 232 F HN 0.052 nan 8.300 nan 0.000 0.471 233 F N 0.753 120.661 119.950 -0.069 0.000 2.335 233 F HA 0.176 4.731 4.527 0.048 0.000 0.365 233 F C -0.624 175.158 175.800 -0.029 0.000 1.122 233 F CA -1.000 56.955 58.000 -0.075 0.000 1.151 233 F CB -0.375 38.677 39.000 0.087 0.000 1.282 233 F HN -0.120 nan 8.300 nan 0.000 0.513 234 Y N 3.220 123.467 120.300 -0.088 0.000 2.802 234 Y HA 0.563 5.142 4.550 0.049 0.000 0.330 234 Y C 0.402 176.238 175.900 -0.107 0.000 1.193 234 Y CA -1.454 56.515 58.100 -0.219 0.000 1.427 234 Y CB 0.232 38.518 38.460 -0.291 0.000 1.357 234 Y HN 0.550 nan 8.280 nan 0.000 0.501 235 G N 3.061 111.860 108.800 -0.002 0.000 2.377 235 G HA2 0.146 4.136 3.960 0.050 0.000 0.299 235 G HA3 0.146 4.136 3.960 0.050 0.000 0.299 235 G C 0.318 175.133 174.900 -0.142 0.000 1.150 235 G CA -0.314 44.703 45.100 -0.137 0.000 0.847 235 G HN 0.698 nan 8.290 nan 0.000 0.501 236 H N 0.474 119.445 119.070 -0.165 0.000 2.343 236 H HA 0.023 4.609 4.556 0.050 0.000 0.303 236 H C 0.819 176.129 175.328 -0.029 0.000 1.068 236 H CA 1.488 57.461 56.048 -0.124 0.000 1.359 236 H CB 0.479 30.164 29.762 -0.130 0.000 1.402 236 H HN 0.710 nan 8.280 nan 0.000 0.515 237 D N -1.139 119.318 120.400 0.095 0.000 2.614 237 D HA 0.025 4.695 4.640 0.050 0.000 0.264 237 D C 0.641 176.929 176.300 -0.019 0.000 1.092 237 D CA -0.678 53.341 54.000 0.031 0.000 1.071 237 D CB 0.436 41.260 40.800 0.040 0.000 1.443 237 D HN -0.234 nan 8.370 nan 0.000 0.528 238 N N -0.637 118.004 118.700 -0.099 0.000 2.348 238 N HA -0.133 4.637 4.740 0.050 0.000 0.185 238 N C 1.323 176.737 175.510 -0.161 0.000 1.019 238 N CA 1.127 54.077 53.050 -0.166 0.000 0.880 238 N CB -0.538 37.801 38.487 -0.247 0.000 0.965 238 N HN 0.495 nan 8.380 nan 0.000 0.437 239 H N -1.342 117.720 119.070 -0.012 0.000 2.431 239 H HA 0.049 4.634 4.556 0.050 0.000 0.295 239 H C 1.177 176.494 175.328 -0.018 0.000 1.038 239 H CA 0.716 56.757 56.048 -0.012 0.000 1.360 239 H CB 0.198 29.958 29.762 -0.002 0.000 1.433 239 H HN 0.081 nan 8.280 nan 0.000 0.536 240 D N -0.019 120.440 120.400 0.098 0.000 2.312 240 D HA -0.126 4.544 4.640 0.050 0.000 0.211 240 D C 2.123 178.410 176.300 -0.021 0.000 0.964 240 D CA 0.534 54.545 54.000 0.017 0.000 0.877 240 D CB 0.237 41.029 40.800 -0.012 0.000 0.924 240 D HN 0.183 nan 8.370 nan 0.000 0.515 241 Q N -0.102 119.694 119.800 -0.006 0.000 1.990 241 Q HA -0.047 4.323 4.340 0.050 0.000 0.200 241 Q C 1.969 177.936 176.000 -0.055 0.000 0.980 241 Q CA 1.016 56.813 55.803 -0.009 0.000 0.832 241 Q CB -0.679 28.054 28.738 -0.009 0.000 0.897 241 Q HN 0.330 nan 8.270 nan 0.000 0.427 242 L N -0.392 120.806 121.223 -0.041 0.000 2.079 242 L HA -0.134 4.236 4.340 0.050 0.000 0.210 242 L C 2.145 179.003 176.870 -0.021 0.000 1.081 242 L CA 1.437 56.255 54.840 -0.036 0.000 0.752 242 L CB -0.617 41.451 42.059 0.015 0.000 0.896 242 L HN 0.163 nan 8.230 nan 0.000 0.433 243 V N -0.484 119.426 119.914 -0.008 0.000 2.343 243 V HA -0.268 3.882 4.120 0.050 0.000 0.247 243 V C 2.637 178.682 176.094 -0.080 0.000 1.051 243 V CA 1.648 63.933 62.300 -0.025 0.000 1.036 243 V CB -0.739 31.078 31.823 -0.010 0.000 0.654 243 V HN 0.401 nan 8.190 nan 0.000 0.451 244 K N -0.245 120.112 120.400 -0.072 0.000 2.097 244 K HA -0.034 4.316 4.320 0.050 0.000 0.205 244 K C 2.007 178.564 176.600 -0.072 0.000 1.050 244 K CA 1.297 57.558 56.287 -0.044 0.000 0.938 244 K CB -0.518 31.993 32.500 0.018 0.000 0.718 244 K HN 0.404 nan 8.250 nan 0.000 0.442 245 I N 1.281 121.692 120.570 -0.266 0.000 2.142 245 I HA -0.276 3.924 4.170 0.050 0.000 0.240 245 I C 2.407 178.478 176.117 -0.077 0.000 1.078 245 I CA 1.505 62.540 61.300 -0.441 0.000 1.343 245 I CB -0.383 37.342 38.000 -0.458 0.000 1.046 245 I HN 0.060 nan 8.210 nan 0.000 0.405 246 A N 0.006 122.839 122.820 0.022 0.000 1.972 246 A HA -0.171 4.179 4.320 0.050 0.000 0.219 246 A C 2.162 179.755 177.584 0.015 0.000 1.169 246 A CA 1.302 53.417 52.037 0.131 0.000 0.635 246 A CB -0.403 18.679 19.000 0.136 0.000 0.810 246 A HN 0.263 nan 8.150 nan 0.000 0.446 247 K N -0.403 119.903 120.400 -0.158 0.000 2.515 247 K HA 0.029 4.379 4.320 0.050 0.000 0.196 247 K C 1.292 177.860 176.600 -0.054 0.000 1.038 247 K CA 0.946 57.059 56.287 -0.289 0.000 0.967 247 K CB 0.006 32.311 32.500 -0.324 0.000 0.780 247 K HN 0.440 nan 8.250 nan 0.000 0.483 248 V N 0.132 120.078 119.914 0.054 0.000 2.950 248 V HA -0.004 4.146 4.120 0.050 0.000 0.231 248 V C 1.839 177.941 176.094 0.013 0.000 1.205 248 V CA 0.219 62.579 62.300 0.100 0.000 1.239 248 V CB -0.006 32.023 31.823 0.344 0.000 1.050 248 V HN 0.107 nan 8.190 nan 0.000 0.498 249 L N 1.029 122.289 121.223 0.062 0.000 2.551 249 L HA 0.295 4.665 4.340 0.050 0.000 0.228 249 L C 1.097 178.069 176.870 0.170 0.000 1.153 249 L CA 1.006 55.873 54.840 0.046 0.000 0.851 249 L CB -1.029 40.979 42.059 -0.084 0.000 0.959 249 L HN 0.619 nan 8.230 nan 0.000 0.451 250 G N 0.134 109.036 108.800 0.171 0.000 2.728 250 G HA2 -0.255 3.734 3.960 0.050 0.000 0.686 250 G HA3 -0.255 3.734 3.960 0.050 0.000 0.686 250 G C 0.593 175.632 174.900 0.232 0.000 1.337 250 G CA -0.072 45.137 45.100 0.182 0.000 0.861 250 G HN 0.233 nan 8.290 nan 0.000 0.597 251 T N -1.440 113.210 114.554 0.159 0.000 3.054 251 T HA 0.084 4.464 4.350 0.050 0.000 0.259 251 T C 1.589 176.302 174.700 0.021 0.000 1.092 251 T CA 1.580 63.731 62.100 0.085 0.000 1.121 251 T CB 0.043 68.963 68.868 0.088 0.000 0.912 251 T HN 0.508 nan 8.240 nan 0.000 0.489 252 D N 2.326 122.755 120.400 0.049 0.000 2.092 252 D HA -0.067 4.603 4.640 0.050 0.000 0.193 252 D C 2.450 178.772 176.300 0.037 0.000 0.994 252 D CA 1.656 55.678 54.000 0.037 0.000 0.828 252 D CB -0.987 39.842 40.800 0.049 0.000 0.963 252 D HN 0.539 nan 8.370 nan 0.000 0.450 253 G N 0.786 109.642 108.800 0.094 0.000 2.450 253 G HA2 -0.226 3.764 3.960 0.050 0.000 0.220 253 G HA3 -0.226 3.764 3.960 0.050 0.000 0.220 253 G C 1.587 176.425 174.900 -0.103 0.000 1.130 253 G CA 0.618 45.803 45.100 0.142 0.000 0.760 253 G HN 0.219 nan 8.290 nan 0.000 0.557 254 L N 0.956 121.909 121.223 -0.449 0.000 2.056 254 L HA 0.108 4.478 4.340 0.050 0.000 0.207 254 L C 2.248 179.003 176.870 -0.191 0.000 1.078 254 L CA 1.956 56.342 54.840 -0.758 0.000 0.749 254 L CB -1.012 40.633 42.059 -0.690 0.000 0.901 254 L HN 0.235 nan 8.230 nan 0.000 0.433 255 N N -1.161 117.478 118.700 -0.101 0.000 2.142 255 N HA -0.185 4.585 4.740 0.050 0.000 0.186 255 N C 1.964 177.469 175.510 -0.009 0.000 1.023 255 N CA 1.504 54.530 53.050 -0.040 0.000 0.852 255 N CB -0.279 38.191 38.487 -0.028 0.000 0.998 255 N HN 0.362 nan 8.380 nan 0.000 0.424 256 V N 0.413 120.339 119.914 0.019 0.000 2.287 256 V HA -0.292 3.858 4.120 0.050 0.000 0.248 256 V C 1.896 178.036 176.094 0.076 0.000 1.053 256 V CA 1.690 64.015 62.300 0.041 0.000 1.027 256 V CB -0.709 31.149 31.823 0.060 0.000 0.646 256 V HN 0.414 nan 8.190 nan 0.000 0.447 257 Y N 0.747 121.050 120.300 0.005 0.000 2.128 257 Y HA -0.208 4.372 4.550 0.050 0.000 0.284 257 Y C 2.127 178.109 175.900 0.136 0.000 1.154 257 Y CA 2.379 60.538 58.100 0.098 0.000 1.149 257 Y CB -0.530 37.975 38.460 0.076 0.000 0.976 257 Y HN 0.309 nan 8.280 nan 0.000 0.505 258 L N 0.317 121.452 121.223 -0.147 0.000 2.083 258 L HA -0.271 4.099 4.340 0.050 0.000 0.209 258 L C 2.232 179.026 176.870 -0.127 0.000 1.083 258 L CA 1.464 56.183 54.840 -0.202 0.000 0.752 258 L CB -0.681 41.321 42.059 -0.095 0.000 0.899 258 L HN 0.304 nan 8.230 nan 0.000 0.433 259 N N 0.214 118.864 118.700 -0.083 0.000 2.188 259 N HA -0.201 4.569 4.740 0.050 0.000 0.184 259 N C 1.769 177.209 175.510 -0.117 0.000 1.018 259 N CA 1.105 54.109 53.050 -0.075 0.000 0.858 259 N CB -0.175 38.282 38.487 -0.051 0.000 0.989 259 N HN 0.342 nan 8.380 nan 0.000 0.426 260 K N 0.212 120.511 120.400 -0.169 0.000 2.063 260 K HA -0.138 4.212 4.320 0.050 0.000 0.208 260 K C 0.724 177.017 176.600 -0.512 0.000 1.048 260 K CA 1.325 57.400 56.287 -0.354 0.000 0.928 260 K CB -0.046 32.181 32.500 -0.456 0.000 0.713 260 K HN 0.215 nan 8.250 nan 0.000 0.442 261 Y N -0.002 120.214 120.300 -0.140 0.000 2.507 261 Y HA 0.315 4.893 4.550 0.047 0.000 0.254 261 Y C -0.236 175.602 175.900 -0.104 0.000 1.171 261 Y CA -0.337 57.696 58.100 -0.111 0.000 1.238 261 Y CB 0.555 38.933 38.460 -0.137 0.000 1.148 261 Y HN -0.026 nan 8.280 nan 0.000 0.525 262 R N 0.625 121.111 120.500 -0.023 0.000 3.332 262 R HA -0.142 4.228 4.340 0.050 0.000 0.263 262 R C -1.264 175.024 176.300 -0.020 0.000 1.053 262 R CA 0.222 56.306 56.100 -0.027 0.000 0.705 262 R CB -2.074 28.215 30.300 -0.017 0.000 1.166 262 R HN 0.135 nan 8.270 nan 0.000 0.427 263 I N 1.309 121.853 120.570 -0.044 0.000 2.330 263 I HA 0.208 4.408 4.170 0.050 0.000 0.289 263 I C 0.885 176.977 176.117 -0.041 0.000 1.001 263 I CA -0.210 61.063 61.300 -0.046 0.000 1.193 263 I CB 1.319 39.267 38.000 -0.087 0.000 1.345 263 I HN 0.119 nan 8.210 nan 0.000 0.461 264 E N 4.824 125.010 120.200 -0.023 0.000 2.249 264 E HA 0.393 4.773 4.350 0.050 0.000 0.280 264 E C -0.830 175.765 176.600 -0.008 0.000 1.016 264 E CA -0.968 55.422 56.400 -0.017 0.000 0.830 264 E CB 2.189 31.882 29.700 -0.012 0.000 1.081 264 E HN 0.240 nan 8.360 nan 0.000 0.395 265 L N 2.799 124.019 121.223 -0.005 0.000 2.439 265 L HA 0.118 4.488 4.340 0.050 0.000 0.261 265 L C 0.142 177.015 176.870 0.005 0.000 1.153 265 L CA 0.020 54.865 54.840 0.008 0.000 0.808 265 L CB 0.521 42.586 42.059 0.009 0.000 1.126 265 L HN 0.404 nan 8.230 nan 0.000 0.460 266 D N 2.931 123.340 120.400 0.016 0.000 2.414 266 D HA 0.095 4.765 4.640 0.050 0.000 0.242 266 D C -1.616 174.669 176.300 -0.025 0.000 1.129 266 D CA -1.285 52.717 54.000 0.002 0.000 0.885 266 D CB 0.551 41.363 40.800 0.019 0.000 1.198 266 D HN 0.309 nan 8.370 nan 0.000 0.437 267 P HA -0.137 nan 4.420 nan 0.000 0.220 267 P C 1.052 178.315 177.300 -0.060 0.000 1.148 267 P CA 1.325 64.403 63.100 -0.036 0.000 0.803 267 P CB 0.200 31.884 31.700 -0.027 0.000 0.782 268 Q N -1.286 118.461 119.800 -0.089 0.000 2.167 268 Q HA -0.122 4.248 4.340 0.050 0.000 0.202 268 Q C 1.869 177.737 176.000 -0.220 0.000 0.970 268 Q CA 0.806 56.520 55.803 -0.148 0.000 0.855 268 Q CB -0.848 27.779 28.738 -0.185 0.000 0.911 268 Q HN 0.190 nan 8.270 nan 0.000 0.438 269 L N 1.386 122.482 121.223 -0.213 0.000 2.022 269 L HA -0.066 4.304 4.340 0.050 0.000 0.204 269 L C 2.051 178.884 176.870 -0.062 0.000 1.076 269 L CA 1.779 56.518 54.840 -0.167 0.000 0.749 269 L CB -0.893 41.146 42.059 -0.034 0.000 0.903 269 L HN 0.164 nan 8.230 nan 0.000 0.439 270 E N -0.511 119.667 120.200 -0.036 0.000 2.136 270 E HA -0.330 4.050 4.350 0.050 0.000 0.208 270 E C 2.024 178.615 176.600 -0.016 0.000 1.035 270 E CA 1.737 58.127 56.400 -0.017 0.000 0.838 270 E CB -0.196 29.492 29.700 -0.019 0.000 0.748 270 E HN 0.615 nan 8.360 nan 0.000 0.459 271 A N 0.548 123.349 122.820 -0.032 0.000 1.930 271 A HA -0.143 4.207 4.320 0.050 0.000 0.217 271 A C 2.149 179.726 177.584 -0.012 0.000 1.175 271 A CA 1.038 53.060 52.037 -0.026 0.000 0.627 271 A CB -0.463 18.515 19.000 -0.035 0.000 0.815 271 A HN 0.162 nan 8.150 nan 0.000 0.443 272 L N -0.729 120.481 121.223 -0.022 0.000 2.109 272 L HA -0.108 4.262 4.340 0.050 0.000 0.207 272 L C 2.489 179.390 176.870 0.051 0.000 1.086 272 L CA 0.688 55.529 54.840 0.002 0.000 0.760 272 L CB -0.429 41.613 42.059 -0.029 0.000 0.910 272 L HN 0.239 nan 8.230 nan 0.000 0.437 273 V N -0.342 119.604 119.914 0.052 0.000 2.270 273 V HA -0.059 4.091 4.120 0.050 0.000 0.245 273 V C 1.711 177.909 176.094 0.175 0.000 1.043 273 V CA 1.506 63.868 62.300 0.102 0.000 1.014 273 V CB -1.188 30.678 31.823 0.072 0.000 0.645 273 V HN 0.680 nan 8.190 nan 0.000 0.447 274 G N 0.182 109.027 108.800 0.075 0.000 2.527 274 G HA2 -0.295 3.695 3.960 0.050 0.000 0.268 274 G HA3 -0.295 3.695 3.960 0.050 0.000 0.268 274 G C -0.019 174.855 174.900 -0.043 0.000 1.175 274 G CA 0.386 45.485 45.100 -0.001 0.000 0.962 274 G HN 0.510 nan 8.290 nan 0.000 0.560 275 R N 0.375 120.735 120.500 -0.232 0.000 2.514 275 R HA 0.548 4.917 4.340 0.050 0.000 0.296 275 R C -1.174 174.836 176.300 -0.484 0.000 1.012 275 R CA -0.680 55.290 56.100 -0.216 0.000 0.897 275 R CB 1.548 31.765 30.300 -0.139 0.000 1.184 275 R HN 0.668 nan 8.270 nan 0.000 0.440 276 H N 0.397 119.475 119.070 0.013 0.000 2.771 276 H HA 0.266 4.852 4.556 0.050 0.000 0.361 276 H C -0.531 174.806 175.328 0.015 0.000 1.108 276 H CA -0.611 55.445 56.048 0.013 0.000 1.201 276 H CB 2.453 32.228 29.762 0.023 0.000 1.681 276 H HN 0.423 nan 8.280 nan 0.000 0.534 277 S N 1.479 117.243 115.700 0.106 0.000 2.592 277 S HA 0.140 4.640 4.470 0.050 0.000 0.271 277 S C 0.646 175.279 174.600 0.055 0.000 1.326 277 S CA -0.604 57.633 58.200 0.061 0.000 1.024 277 S CB 1.015 64.229 63.200 0.023 0.000 0.921 277 S HN 0.448 nan 8.310 nan 0.000 0.527 278 R N 1.940 122.454 120.500 0.023 0.000 2.401 278 R HA 0.074 4.444 4.340 0.050 0.000 0.299 278 R C -0.510 175.740 176.300 -0.082 0.000 1.064 278 R CA 0.056 56.141 56.100 -0.025 0.000 1.000 278 R CB 0.235 30.515 30.300 -0.034 0.000 0.973 278 R HN 0.485 nan 8.270 nan 0.000 0.438 279 K N 6.497 126.822 120.400 -0.126 0.000 2.349 279 K HA 0.164 4.514 4.320 0.050 0.000 0.289 279 K C -2.197 174.244 176.600 -0.265 0.000 1.064 279 K CA -1.571 54.596 56.287 -0.200 0.000 0.947 279 K CB 0.981 33.327 32.500 -0.256 0.000 1.007 279 K HN 0.467 nan 8.250 nan 0.000 0.478 280 P HA -0.090 nan 4.420 nan 0.000 0.265 280 P C -0.078 177.176 177.300 -0.077 0.000 1.193 280 P CA 0.049 63.053 63.100 -0.159 0.000 0.765 280 P CB 0.369 32.033 31.700 -0.060 0.000 0.823 281 W N 1.899 123.312 121.300 0.188 0.000 2.331 281 W HA -0.174 4.520 4.660 0.055 0.000 0.291 281 W C 1.797 178.447 176.519 0.219 0.000 1.214 281 W CA 0.097 57.629 57.345 0.311 0.000 1.228 281 W CB -0.817 28.825 29.460 0.304 0.000 1.135 281 W HN 0.328 nan 8.180 nan 0.000 0.537 282 L N 0.433 121.844 121.223 0.313 0.000 2.456 282 L HA -0.114 4.256 4.340 0.050 0.000 0.224 282 L C 1.606 178.489 176.870 0.022 0.000 1.148 282 L CA 1.441 56.393 54.840 0.185 0.000 0.825 282 L CB -0.375 41.767 42.059 0.138 0.000 0.937 282 L HN -0.123 nan 8.230 nan 0.000 0.450 283 K N -1.419 118.913 120.400 -0.112 0.000 2.551 283 K HA 0.086 4.436 4.320 0.050 0.000 0.204 283 K C 0.422 176.667 176.600 -0.593 0.000 1.033 283 K CA 0.115 56.213 56.287 -0.314 0.000 1.187 283 K CB 0.144 32.423 32.500 -0.368 0.000 0.900 283 K HN 0.152 nan 8.250 nan 0.000 0.499 284 F N -0.354 119.400 119.950 -0.327 0.000 2.789 284 F HA 0.222 4.780 4.527 0.050 0.000 0.320 284 F C 0.709 176.276 175.800 -0.388 0.000 1.079 284 F CA -0.520 57.146 58.000 -0.556 0.000 1.205 284 F CB 0.391 38.610 39.000 -1.301 0.000 1.046 284 F HN -0.017 nan 8.300 nan 0.000 0.586 285 M N 3.036 122.622 119.600 -0.024 0.000 2.268 285 M HA 0.145 4.655 4.480 0.050 0.000 0.349 285 M C -0.663 175.684 176.300 0.079 0.000 1.485 285 M CA 0.225 55.612 55.300 0.146 0.000 1.094 285 M CB 0.006 32.719 32.600 0.189 0.000 1.843 285 M HN 0.277 nan 8.290 nan 0.000 0.460 286 N N 4.209 122.970 118.700 0.103 0.000 2.966 286 N HA 0.606 5.376 4.740 0.050 0.000 0.314 286 N C 0.235 175.797 175.510 0.087 0.000 1.397 286 N CA -0.312 52.781 53.050 0.071 0.000 0.776 286 N CB 0.492 39.014 38.487 0.058 0.000 1.576 286 N HN 0.501 nan 8.380 nan 0.000 0.592 287 A N -0.618 122.243 122.820 0.068 0.000 1.940 287 A HA -0.235 4.115 4.320 0.050 0.000 0.219 287 A C 1.629 179.272 177.584 0.098 0.000 1.176 287 A CA 2.250 54.331 52.037 0.072 0.000 0.631 287 A CB -1.170 17.859 19.000 0.048 0.000 0.814 287 A HN 0.827 nan 8.150 nan 0.000 0.446 288 D N 0.331 120.791 120.400 0.100 0.000 2.117 288 D HA -0.151 4.519 4.640 0.050 0.000 0.198 288 D C 1.443 177.859 176.300 0.194 0.000 0.982 288 D CA 1.678 55.751 54.000 0.122 0.000 0.828 288 D CB -0.233 40.623 40.800 0.093 0.000 0.967 288 D HN 0.629 nan 8.370 nan 0.000 0.464 289 N N -0.431 118.366 118.700 0.162 0.000 2.250 289 N HA -0.037 4.733 4.740 0.050 0.000 0.190 289 N C 1.488 177.037 175.510 0.065 0.000 1.116 289 N CA 0.284 53.394 53.050 0.102 0.000 0.881 289 N CB -0.670 37.892 38.487 0.125 0.000 1.006 289 N HN 0.170 nan 8.380 nan 0.000 0.491 290 Q N 0.782 120.667 119.800 0.142 0.000 2.274 290 Q HA -0.363 4.007 4.340 0.050 0.000 0.217 290 Q C 1.373 177.444 176.000 0.118 0.000 1.008 290 Q CA 2.538 58.419 55.803 0.131 0.000 0.925 290 Q CB -0.437 28.381 28.738 0.134 0.000 0.957 290 Q HN 0.927 nan 8.270 nan 0.000 0.416 291 H N -2.352 116.742 119.070 0.040 0.000 2.548 291 H HA 0.107 4.693 4.556 0.051 0.000 0.268 291 H C 1.348 176.689 175.328 0.022 0.000 0.975 291 H CA 0.787 56.853 56.048 0.030 0.000 1.195 291 H CB 0.059 29.837 29.762 0.026 0.000 1.397 291 H HN 0.275 nan 8.280 nan 0.000 0.572 292 L N 0.669 121.642 121.223 -0.417 0.000 2.616 292 L HA 0.256 4.626 4.340 0.050 0.000 0.229 292 L C -0.163 176.581 176.870 -0.209 0.000 1.110 292 L CA -0.360 54.268 54.840 -0.353 0.000 0.884 292 L CB 0.844 42.613 42.059 -0.485 0.000 1.115 292 L HN 0.092 nan 8.230 nan 0.000 0.481 293 V N 0.212 120.054 119.914 -0.120 0.000 2.539 293 V HA 0.523 4.673 4.120 0.050 0.000 0.292 293 V C 0.158 176.260 176.094 0.014 0.000 1.045 293 V CA -0.334 61.928 62.300 -0.062 0.000 0.945 293 V CB 1.562 33.416 31.823 0.051 0.000 0.993 293 V HN 0.371 nan 8.190 nan 0.000 0.464 294 S N 3.279 118.997 115.700 0.030 0.000 2.570 294 S HA 0.537 5.037 4.470 0.050 0.000 0.270 294 S C -2.511 172.131 174.600 0.070 0.000 1.149 294 S CA -1.308 56.932 58.200 0.066 0.000 0.837 294 S CB 1.923 65.178 63.200 0.092 0.000 1.124 294 S HN 0.360 nan 8.310 nan 0.000 0.465 295 P HA -0.120 nan 4.420 nan 0.000 0.217 295 P C 1.191 178.551 177.300 0.100 0.000 1.148 295 P CA 1.280 64.433 63.100 0.088 0.000 0.828 295 P CB 0.108 31.857 31.700 0.081 0.000 0.783 296 E N -0.570 119.706 120.200 0.126 0.000 2.072 296 E HA -0.097 4.283 4.350 0.050 0.000 0.191 296 E C 2.117 178.749 176.600 0.053 0.000 0.985 296 E CA 1.339 57.859 56.400 0.201 0.000 0.801 296 E CB -0.945 28.921 29.700 0.276 0.000 0.750 296 E HN 0.166 nan 8.360 nan 0.000 0.452 297 A N 1.721 124.523 122.820 -0.030 0.000 1.908 297 A HA -0.170 4.180 4.320 0.050 0.000 0.218 297 A C 2.216 179.653 177.584 -0.245 0.000 1.181 297 A CA 1.123 52.969 52.037 -0.317 0.000 0.627 297 A CB -0.457 18.438 19.000 -0.176 0.000 0.818 297 A HN 0.121 nan 8.150 nan 0.000 0.445 298 I N 0.100 120.591 120.570 -0.132 0.000 2.179 298 I HA -0.210 3.990 4.170 0.050 0.000 0.242 298 I C 2.191 178.229 176.117 -0.131 0.000 1.088 298 I CA 2.216 63.450 61.300 -0.111 0.000 1.357 298 I CB -1.448 36.600 38.000 0.079 0.000 1.051 298 I HN 0.439 nan 8.210 nan 0.000 0.409 299 D N 0.388 120.781 120.400 -0.012 0.000 2.144 299 D HA -0.251 4.419 4.640 0.050 0.000 0.200 299 D C 2.158 178.442 176.300 -0.028 0.000 0.978 299 D CA 0.944 54.986 54.000 0.071 0.000 0.833 299 D CB -0.068 40.862 40.800 0.216 0.000 0.961 299 D HN 0.185 nan 8.370 nan 0.000 0.470 300 F N 0.705 120.370 119.950 -0.474 0.000 2.084 300 F HA -0.069 4.484 4.527 0.043 0.000 0.296 300 F C 1.892 177.347 175.800 -0.576 0.000 1.111 300 F CA 0.976 58.450 58.000 -0.878 0.000 1.224 300 F CB -0.893 37.277 39.000 -1.383 0.000 0.991 300 F HN 0.080 nan 8.300 nan 0.000 0.471 301 L N 1.059 121.810 121.223 -0.785 0.000 2.042 301 L HA -0.220 4.149 4.340 0.050 0.000 0.210 301 L C 1.983 178.387 176.870 -0.777 0.000 1.076 301 L CA 2.578 56.917 54.840 -0.834 0.000 0.749 301 L CB -1.378 40.221 42.059 -0.766 0.000 0.893 301 L HN 0.349 nan 8.230 nan 0.000 0.432 302 D N -0.823 119.229 120.400 -0.579 0.000 2.178 302 D HA -0.224 4.446 4.640 0.050 0.000 0.201 302 D C 1.937 178.193 176.300 -0.073 0.000 0.980 302 D CA 1.404 55.294 54.000 -0.185 0.000 0.842 302 D CB 0.006 40.880 40.800 0.123 0.000 0.948 302 D HN 0.395 nan 8.370 nan 0.000 0.472 303 K N -0.608 119.694 120.400 -0.164 0.000 2.418 303 K HA 0.079 4.429 4.320 0.050 0.000 0.195 303 K C 1.720 178.228 176.600 -0.152 0.000 1.035 303 K CA 0.145 56.382 56.287 -0.084 0.000 1.003 303 K CB 0.362 32.855 32.500 -0.011 0.000 0.793 303 K HN 0.270 nan 8.250 nan 0.000 0.494 304 L N 0.354 121.372 121.223 -0.342 0.000 2.116 304 L HA 0.036 4.406 4.340 0.050 0.000 0.200 304 L C 0.839 177.606 176.870 -0.171 0.000 1.084 304 L CA 0.428 55.072 54.840 -0.325 0.000 0.766 304 L CB -0.103 41.603 42.059 -0.589 0.000 0.930 304 L HN 0.085 nan 8.230 nan 0.000 0.453 305 L N 2.747 123.800 121.223 -0.283 0.000 2.448 305 L HA 0.154 4.524 4.340 0.050 0.000 0.278 305 L C -0.397 176.601 176.870 0.214 0.000 1.201 305 L CA 0.065 54.772 54.840 -0.222 0.000 1.036 305 L CB -0.460 41.365 42.059 -0.390 0.000 1.325 305 L HN 0.211 nan 8.230 nan 0.000 0.441 306 R N 1.997 122.710 120.500 0.355 0.000 2.561 306 R HA 0.198 4.568 4.340 0.050 0.000 0.297 306 R C 0.204 176.629 176.300 0.207 0.000 0.969 306 R CA -0.832 55.433 56.100 0.274 0.000 0.879 306 R CB 1.342 31.762 30.300 0.199 0.000 1.178 306 R HN 0.277 nan 8.270 nan 0.000 0.445 307 Y N 0.293 120.609 120.300 0.026 0.000 2.132 307 Y HA -0.265 4.316 4.550 0.050 0.000 0.280 307 Y C 1.192 176.683 175.900 -0.681 0.000 1.193 307 Y CA 1.668 59.464 58.100 -0.507 0.000 1.157 307 Y CB -0.061 38.027 38.460 -0.620 0.000 0.966 307 Y HN 0.471 nan 8.280 nan 0.000 0.511 308 D N -0.044 120.328 120.400 -0.047 0.000 2.325 308 D HA -0.035 4.635 4.640 0.050 0.000 0.251 308 D C 1.149 177.560 176.300 0.186 0.000 1.196 308 D CA -0.063 54.058 54.000 0.202 0.000 0.866 308 D CB 0.241 41.233 40.800 0.321 0.000 1.101 308 D HN 0.411 nan 8.370 nan 0.000 0.476 309 H N 2.645 121.787 119.070 0.119 0.000 2.524 309 H HA -0.033 4.553 4.556 0.049 0.000 0.282 309 H C 0.856 176.266 175.328 0.137 0.000 1.016 309 H CA 0.685 56.791 56.048 0.097 0.000 1.270 309 H CB 0.062 29.852 29.762 0.046 0.000 1.394 309 H HN 0.526 nan 8.280 nan 0.000 0.568 310 Q N 0.643 120.342 119.800 -0.169 0.000 2.245 310 Q HA -0.041 4.329 4.340 0.050 0.000 0.201 310 Q C 1.743 177.768 176.000 0.041 0.000 0.955 310 Q CA 0.824 56.591 55.803 -0.061 0.000 0.870 310 Q CB 0.269 28.975 28.738 -0.053 0.000 0.945 310 Q HN 0.674 nan 8.270 nan 0.000 0.461 311 E N 0.620 120.868 120.200 0.080 0.000 2.158 311 E HA -0.035 4.345 4.350 0.050 0.000 0.191 311 E C 0.151 176.808 176.600 0.095 0.000 0.982 311 E CA -0.023 56.434 56.400 0.095 0.000 0.823 311 E CB 0.128 29.900 29.700 0.120 0.000 0.766 311 E HN 0.174 nan 8.360 nan 0.000 0.468 312 R N 1.480 122.045 120.500 0.109 0.000 2.566 312 R HA -0.022 4.348 4.340 0.050 0.000 0.273 312 R C 0.074 176.424 176.300 0.084 0.000 0.981 312 R CA -0.054 56.107 56.100 0.101 0.000 1.091 312 R CB 0.197 30.581 30.300 0.139 0.000 0.924 312 R HN 0.109 nan 8.270 nan 0.000 0.411 313 L N 2.473 123.736 121.223 0.067 0.000 2.543 313 L HA -0.045 4.325 4.340 0.050 0.000 0.285 313 L C 1.321 178.247 176.870 0.094 0.000 1.236 313 L CA 0.355 55.247 54.840 0.088 0.000 0.871 313 L CB 0.141 42.268 42.059 0.114 0.000 1.121 313 L HN 0.770 nan 8.230 nan 0.000 0.501 314 T N -0.409 114.200 114.554 0.091 0.000 2.816 314 T HA 0.367 4.747 4.350 0.050 0.000 0.282 314 T C 1.106 175.870 174.700 0.106 0.000 0.993 314 T CA -0.260 61.900 62.100 0.100 0.000 0.994 314 T CB 1.467 70.367 68.868 0.053 0.000 1.025 314 T HN 0.634 nan 8.240 nan 0.000 0.529 315 A N 0.400 123.297 122.820 0.128 0.000 2.019 315 A HA 0.062 4.411 4.320 0.050 0.000 0.219 315 A C 2.121 179.701 177.584 -0.007 0.000 1.164 315 A CA 1.316 53.382 52.037 0.048 0.000 0.644 315 A CB -0.925 18.078 19.000 0.006 0.000 0.805 315 A HN 0.820 nan 8.150 nan 0.000 0.449 316 L N -0.314 120.926 121.223 0.028 0.000 2.131 316 L HA -0.023 4.347 4.340 0.050 0.000 0.206 316 L C 2.153 179.035 176.870 0.020 0.000 1.087 316 L CA 1.893 56.736 54.840 0.006 0.000 0.767 316 L CB -0.375 41.698 42.059 0.024 0.000 0.917 316 L HN 0.461 nan 8.230 nan 0.000 0.441 317 E N -0.220 120.008 120.200 0.048 0.000 2.106 317 E HA -0.190 4.190 4.350 0.050 0.000 0.192 317 E C 2.135 178.824 176.600 0.148 0.000 0.984 317 E CA 1.015 57.467 56.400 0.087 0.000 0.806 317 E CB -0.267 29.491 29.700 0.096 0.000 0.750 317 E HN 0.642 nan 8.360 nan 0.000 0.458 318 A N 1.007 123.920 122.820 0.155 0.000 1.969 318 A HA -0.125 4.225 4.320 0.050 0.000 0.218 318 A C 2.097 179.762 177.584 0.135 0.000 1.169 318 A CA 1.060 53.261 52.037 0.273 0.000 0.635 318 A CB -0.352 18.840 19.000 0.319 0.000 0.810 318 A HN 0.135 nan 8.150 nan 0.000 0.445 319 M N -0.109 119.469 119.600 -0.038 0.000 2.394 319 M HA -0.079 4.431 4.480 0.050 0.000 0.264 319 M C 1.925 178.328 176.300 0.172 0.000 1.073 319 M CA 1.615 56.846 55.300 -0.115 0.000 1.111 319 M CB -0.316 32.116 32.600 -0.280 0.000 1.401 319 M HN 0.620 nan 8.290 nan 0.000 0.448 320 T N -3.391 111.257 114.554 0.155 0.000 3.107 320 T HA 0.001 4.381 4.350 0.050 0.000 0.249 320 T C 0.612 175.416 174.700 0.173 0.000 1.096 320 T CA -0.186 62.002 62.100 0.148 0.000 1.012 320 T CB -0.457 68.462 68.868 0.085 0.000 0.977 320 T HN 0.288 nan 8.240 nan 0.000 0.527 321 H N 2.639 121.813 119.070 0.174 0.000 2.848 321 H HA 0.133 4.709 4.556 0.034 0.000 0.341 321 H C -1.869 173.495 175.328 0.059 0.000 1.060 321 H CA -1.507 54.613 56.048 0.120 0.000 1.444 321 H CB 1.640 31.457 29.762 0.093 0.000 1.446 321 H HN 0.004 nan 8.280 nan 0.000 0.583 322 P HA -0.175 nan 4.420 nan 0.000 0.222 322 P C 1.059 178.365 177.300 0.010 0.000 1.142 322 P CA 0.921 63.973 63.100 -0.080 0.000 0.788 322 P CB -0.263 31.345 31.700 -0.153 0.000 0.767 323 Y N -0.314 120.009 120.300 0.037 0.000 2.207 323 Y HA -0.175 4.397 4.550 0.037 0.000 0.287 323 Y C 1.415 176.976 175.900 -0.564 0.000 1.156 323 Y CA 1.541 59.447 58.100 -0.323 0.000 1.182 323 Y CB -0.818 37.220 38.460 -0.702 0.000 0.979 323 Y HN -0.121 nan 8.280 nan 0.000 0.521 324 F N 0.412 120.211 119.950 -0.251 0.000 2.732 324 F HA 0.092 4.638 4.527 0.032 0.000 0.303 324 F C 2.282 177.883 175.800 -0.331 0.000 1.110 324 F CA 0.398 58.160 58.000 -0.397 0.000 1.355 324 F CB -0.770 38.049 39.000 -0.302 0.000 1.081 324 F HN 0.171 nan 8.300 nan 0.000 0.565 325 Q N 1.060 120.796 119.800 -0.107 0.000 2.062 325 Q HA -0.344 4.026 4.340 0.050 0.000 0.209 325 Q C 2.128 178.078 176.000 -0.083 0.000 0.996 325 Q CA 2.413 58.169 55.803 -0.078 0.000 0.859 325 Q CB -0.429 28.270 28.738 -0.066 0.000 0.920 325 Q HN 0.540 nan 8.270 nan 0.000 0.415 326 Q N -0.418 119.342 119.800 -0.068 0.000 2.170 326 Q HA -0.127 4.243 4.340 0.050 0.000 0.203 326 Q C 2.063 178.104 176.000 0.069 0.000 0.976 326 Q CA 1.595 57.398 55.803 0.000 0.000 0.858 326 Q CB 0.182 28.944 28.738 0.040 0.000 0.907 326 Q HN 0.427 nan 8.270 nan 0.000 0.433 327 V N 0.512 120.409 119.914 -0.028 0.000 2.323 327 V HA -0.227 3.923 4.120 0.050 0.000 0.244 327 V C 2.198 178.112 176.094 -0.300 0.000 1.041 327 V CA 1.872 64.067 62.300 -0.175 0.000 1.025 327 V CB -0.550 30.977 31.823 -0.493 0.000 0.656 327 V HN 0.329 nan 8.190 nan 0.000 0.451 328 R N 0.521 120.793 120.500 -0.381 0.000 2.096 328 R HA -0.116 4.254 4.340 0.050 0.000 0.235 328 R C 2.418 178.659 176.300 -0.097 0.000 1.127 328 R CA 1.442 57.400 56.100 -0.237 0.000 0.968 328 R CB -0.604 29.610 30.300 -0.144 0.000 0.861 328 R HN 0.542 nan 8.270 nan 0.000 0.440 329 A N 1.397 124.173 122.820 -0.073 0.000 1.898 329 A HA -0.069 4.281 4.320 0.050 0.000 0.216 329 A C 2.400 179.968 177.584 -0.027 0.000 1.181 329 A CA 1.542 53.554 52.037 -0.042 0.000 0.620 329 A CB -0.566 18.409 19.000 -0.042 0.000 0.819 329 A HN 0.375 nan 8.150 nan 0.000 0.442 330 A N -0.349 122.465 122.820 -0.009 0.000 1.933 330 A HA -0.055 4.295 4.320 0.050 0.000 0.218 330 A C 1.411 179.006 177.584 0.017 0.000 1.175 330 A CA 1.369 53.415 52.037 0.015 0.000 0.628 330 A CB -0.343 18.708 19.000 0.084 0.000 0.814 330 A HN 0.689 nan 8.150 nan 0.000 0.444 331 E N 0.000 120.204 120.200 0.007 0.000 2.725 331 E HA 0.000 4.380 4.350 0.050 0.000 0.291 331 E CA 0.000 56.409 56.400 0.015 0.000 0.976 331 E CB 0.000 29.709 29.700 0.015 0.000 0.812 331 E HN 0.000 nan 8.360 nan 0.000 0.440