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 3q1t_1_E DATA FIRST_RESID 9 DATA SEQUENCE VDYHDFPSLR CELGDDGVLT VVLDSPGLNS VGPQMHRDLA DIWPVIDRDP DATA SEQUENCE AVRAVLVRGE GKAFSSGGSF DLIDETIGDY QGRIRIMREA RDLVHNMINC DATA SEQUENCE DTPVVSAIRG PAVGAGLVVA LLADISVAGR TAKLIDGHTK LGVAAGDHAA DATA SEQUENCE ICWPLLVGMA KAKYYLLTCE TLLGEEAERI GLVSLCVDDD DVLSTAAGIA DATA SEQUENCE GKLAQGAQHA IQWTKRSLNH WYRMMGPTFE TSVGLEFLSF SGPDVQEGLA DATA SEQUENCE AH 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 175.938 176.094 -0.260 0.000 1.182 9 V CA 0.000 62.209 62.300 -0.151 0.000 1.235 9 V CB 0.000 31.714 31.823 -0.182 0.000 1.184 10 D N 0.272 120.471 120.400 -0.336 0.000 2.485 10 D HA 0.390 5.030 4.640 -0.000 0.000 0.229 10 D C -0.245 175.887 176.300 -0.280 0.000 1.101 10 D CA 0.017 53.872 54.000 -0.241 0.000 0.906 10 D CB 0.413 41.126 40.800 -0.146 0.000 1.019 10 D HN 0.459 nan 8.370 nan 0.000 0.516 11 Y N 0.413 120.768 120.300 0.092 0.000 2.502 11 Y HA 0.042 4.592 4.550 -0.000 0.000 0.295 11 Y C 2.549 178.528 175.900 0.131 0.000 1.193 11 Y CA 0.742 58.962 58.100 0.199 0.000 1.295 11 Y CB -0.898 37.636 38.460 0.123 0.000 1.059 11 Y HN 0.683 nan 8.280 nan 0.000 0.514 12 H N -1.068 118.052 119.070 0.083 0.000 2.524 12 H HA -0.043 4.513 4.556 -0.000 0.000 0.282 12 H C 1.388 176.651 175.328 -0.108 0.000 1.016 12 H CA 1.360 57.413 56.048 0.009 0.000 1.270 12 H CB -0.321 29.432 29.762 -0.016 0.000 1.394 12 H HN 0.253 nan 8.280 nan 0.000 0.568 13 D N -0.294 119.931 120.400 -0.292 0.000 2.378 13 D HA -0.003 4.636 4.640 -0.000 0.000 0.227 13 D C -0.699 175.102 176.300 -0.831 0.000 1.012 13 D CA 0.392 54.032 54.000 -0.600 0.000 0.905 13 D CB -0.209 40.090 40.800 -0.835 0.000 0.895 13 D HN 0.728 nan 8.370 nan 0.000 0.532 14 F N -0.361 119.596 119.950 0.011 0.000 2.523 14 F HA 0.293 4.820 4.527 -0.000 0.000 0.322 14 F C -1.731 174.070 175.800 0.002 0.000 1.361 14 F CA -2.235 55.769 58.000 0.006 0.000 1.151 14 F CB 1.457 40.461 39.000 0.006 0.000 1.391 14 F HN -0.214 nan 8.300 nan 0.000 0.566 15 P HA -0.170 nan 4.420 nan 0.000 0.219 15 P C 1.530 178.863 177.300 0.055 0.000 1.146 15 P CA 1.471 64.600 63.100 0.049 0.000 0.808 15 P CB 0.150 31.860 31.700 0.018 0.000 0.779 16 S N -2.295 113.449 115.700 0.072 0.000 2.593 16 S HA 0.130 4.600 4.470 -0.000 0.000 0.217 16 S C 0.505 175.123 174.600 0.029 0.000 0.966 16 S CA -0.062 58.168 58.200 0.049 0.000 0.914 16 S CB -0.689 62.546 63.200 0.059 0.000 0.776 16 S HN 0.004 nan 8.310 nan 0.000 0.523 17 L N 1.471 122.718 121.223 0.039 0.000 2.385 17 L HA 0.550 4.890 4.340 -0.000 0.000 0.273 17 L C -0.038 176.824 176.870 -0.015 0.000 0.990 17 L CA -0.799 54.033 54.840 -0.013 0.000 0.821 17 L CB 2.070 44.097 42.059 -0.054 0.000 1.279 17 L HN 0.027 nan 8.230 nan 0.000 0.412 18 R N 2.056 122.526 120.500 -0.051 0.000 2.196 18 R HA 0.455 4.795 4.340 -0.000 0.000 0.340 18 R C -1.344 174.895 176.300 -0.100 0.000 1.043 18 R CA -0.351 55.717 56.100 -0.052 0.000 0.883 18 R CB 0.478 30.749 30.300 -0.048 0.000 1.078 18 R HN 0.657 nan 8.270 nan 0.000 0.462 19 C N 4.241 123.475 119.300 -0.109 0.000 2.281 19 C HA 0.401 4.861 4.460 -0.000 0.000 0.323 19 C C -0.465 174.427 174.990 -0.163 0.000 1.270 19 C CA -0.850 58.035 59.018 -0.222 0.000 1.559 19 C CB 0.493 27.968 27.740 -0.442 0.000 2.239 19 C HN 0.757 nan 8.230 nan 0.000 0.488 20 E N 1.818 121.927 120.200 -0.152 0.000 2.191 20 E HA 0.446 4.796 4.350 -0.000 0.000 0.263 20 E C -1.003 175.540 176.600 -0.094 0.000 0.881 20 E CA -0.591 55.754 56.400 -0.092 0.000 0.757 20 E CB 1.683 31.345 29.700 -0.064 0.000 1.147 20 E HN 0.524 nan 8.360 nan 0.000 0.414 21 L N 3.194 124.380 121.223 -0.061 0.000 2.260 21 L HA 0.478 4.817 4.340 -0.000 0.000 0.289 21 L C 0.261 177.117 176.870 -0.024 0.000 1.057 21 L CA 0.144 54.959 54.840 -0.042 0.000 0.811 21 L CB 0.701 42.757 42.059 -0.005 0.000 1.184 21 L HN 0.590 nan 8.230 nan 0.000 0.429 22 G N 2.838 111.622 108.800 -0.027 0.000 2.580 22 G HA2 0.176 4.136 3.960 -0.000 0.000 0.278 22 G HA3 0.176 4.136 3.960 -0.000 0.000 0.278 22 G C 0.232 175.125 174.900 -0.012 0.000 1.212 22 G CA -0.328 44.761 45.100 -0.019 0.000 0.939 22 G HN 0.699 nan 8.290 nan 0.000 0.513 23 D N -0.225 120.169 120.400 -0.010 0.000 2.219 23 D HA -0.081 4.558 4.640 -0.000 0.000 0.205 23 D C 1.663 177.957 176.300 -0.010 0.000 0.970 23 D CA 1.183 55.178 54.000 -0.008 0.000 0.851 23 D CB 0.081 40.876 40.800 -0.008 0.000 0.943 23 D HN 0.540 nan 8.370 nan 0.000 0.488 24 D N -0.783 119.610 120.400 -0.012 0.000 2.328 24 D HA 0.121 4.761 4.640 -0.000 0.000 0.226 24 D C 1.468 177.760 176.300 -0.014 0.000 1.066 24 D CA 0.530 54.522 54.000 -0.013 0.000 0.861 24 D CB -0.272 40.520 40.800 -0.014 0.000 0.912 24 D HN 0.168 nan 8.370 nan 0.000 0.521 25 G N -0.411 108.382 108.800 -0.011 0.000 2.148 25 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 25 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 25 G C 0.034 174.928 174.900 -0.009 0.000 0.981 25 G CA 0.213 45.308 45.100 -0.008 0.000 0.670 25 G HN 0.382 nan 8.290 nan 0.000 0.528 26 V N 1.068 120.972 119.914 -0.015 0.000 2.406 26 V HA 0.595 4.715 4.120 -0.000 0.000 0.272 26 V C 0.502 176.572 176.094 -0.040 0.000 1.043 26 V CA -0.666 61.622 62.300 -0.020 0.000 0.915 26 V CB 1.576 33.388 31.823 -0.017 0.000 0.988 26 V HN 0.404 nan 8.190 nan 0.000 0.466 27 L N 5.665 126.853 121.223 -0.058 0.000 2.257 27 L HA 0.473 4.812 4.340 -0.000 0.000 0.290 27 L C 0.454 177.252 176.870 -0.119 0.000 1.044 27 L CA 0.671 55.438 54.840 -0.122 0.000 0.810 27 L CB 1.322 43.261 42.059 -0.199 0.000 1.193 27 L HN 0.695 nan 8.230 nan 0.000 0.425 28 T N 4.842 119.325 114.554 -0.119 0.000 2.749 28 T HA 0.401 4.751 4.350 -0.000 0.000 0.295 28 T C -0.270 174.341 174.700 -0.148 0.000 0.936 28 T CA -0.301 61.740 62.100 -0.099 0.000 1.060 28 T CB 0.765 69.590 68.868 -0.072 0.000 0.904 28 T HN 0.333 nan 8.240 nan 0.000 0.500 29 V N 5.163 124.993 119.914 -0.139 0.000 2.328 29 V HA 0.336 4.456 4.120 -0.000 0.000 0.278 29 V C 0.035 176.041 176.094 -0.147 0.000 1.021 29 V CA -0.771 61.418 62.300 -0.185 0.000 0.838 29 V CB 1.220 32.895 31.823 -0.247 0.000 0.999 29 V HN 0.684 nan 8.190 nan 0.000 0.447 30 V N 6.407 126.234 119.914 -0.145 0.000 2.398 30 V HA 0.430 4.550 4.120 -0.000 0.000 0.286 30 V C -0.240 175.766 176.094 -0.147 0.000 1.026 30 V CA -0.659 61.556 62.300 -0.141 0.000 0.868 30 V CB 1.576 33.336 31.823 -0.104 0.000 0.982 30 V HN 0.585 nan 8.190 nan 0.000 0.443 31 L N 4.643 125.748 121.223 -0.197 0.000 2.259 31 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 31 L C -0.150 176.643 176.870 -0.128 0.000 1.051 31 L CA 0.423 55.162 54.840 -0.169 0.000 0.824 31 L CB 0.637 42.546 42.059 -0.250 0.000 1.206 31 L HN 0.642 nan 8.230 nan 0.000 0.429 32 D N 2.264 122.618 120.400 -0.076 0.000 2.389 32 D HA 0.582 5.222 4.640 -0.000 0.000 0.256 32 D C -0.884 175.400 176.300 -0.027 0.000 1.239 32 D CA -0.068 53.901 54.000 -0.052 0.000 0.925 32 D CB 1.118 41.890 40.800 -0.047 0.000 1.145 32 D HN 0.455 nan 8.370 nan 0.000 0.542 33 S N 2.132 117.821 115.700 -0.019 0.000 2.656 33 S HA 0.799 5.268 4.470 -0.000 0.000 0.273 33 S C -2.957 171.644 174.600 0.002 0.000 1.168 33 S CA -1.341 56.857 58.200 -0.003 0.000 0.817 33 S CB 1.471 64.674 63.200 0.005 0.000 1.146 33 S HN 0.084 nan 8.310 nan 0.000 0.475 34 P HA 0.454 nan 4.420 nan 0.000 0.272 34 P C 0.688 177.997 177.300 0.014 0.000 1.230 34 P CA 1.024 64.130 63.100 0.010 0.000 0.788 34 P CB 0.041 31.747 31.700 0.011 0.000 0.949 35 G N 1.004 109.813 108.800 0.014 0.000 2.272 35 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 35 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 35 G C 0.165 175.078 174.900 0.022 0.000 1.067 35 G CA 0.011 45.122 45.100 0.018 0.000 0.902 35 G HN 0.643 nan 8.290 nan 0.000 0.500 36 L N -1.675 119.559 121.223 0.018 0.000 3.550 36 L HA -0.227 4.113 4.340 -0.000 0.000 0.523 36 L C 0.802 177.685 176.870 0.022 0.000 1.312 36 L CA 0.507 55.361 54.840 0.022 0.000 0.864 36 L CB -1.587 40.491 42.059 0.032 0.000 1.592 36 L HN 0.743 nan 8.230 nan 0.000 0.859 37 N N -1.361 117.343 118.700 0.007 0.000 2.725 37 N HA -0.156 4.584 4.740 -0.000 0.000 0.251 37 N C 0.578 176.100 175.510 0.020 0.000 1.031 37 N CA 1.357 54.403 53.050 -0.006 0.000 0.720 37 N CB -0.919 37.539 38.487 -0.047 0.000 0.930 37 N HN 0.863 nan 8.380 nan 0.000 0.543 38 S N -1.946 113.773 115.700 0.031 0.000 2.579 38 S HA 0.404 4.873 4.470 -0.000 0.000 0.275 38 S C 0.557 175.191 174.600 0.057 0.000 1.345 38 S CA -0.692 57.537 58.200 0.048 0.000 1.031 38 S CB 1.963 65.188 63.200 0.040 0.000 0.892 38 S HN 0.102 nan 8.310 nan 0.000 0.529 39 V N 3.267 123.231 119.914 0.083 0.000 2.334 39 V HA 0.557 4.677 4.120 -0.000 0.000 0.267 39 V C 1.167 177.318 176.094 0.095 0.000 1.040 39 V CA -0.003 62.364 62.300 0.112 0.000 0.866 39 V CB 0.200 32.129 31.823 0.178 0.000 1.019 39 V HN 1.108 nan 8.190 nan 0.000 0.468 40 G N 5.679 114.527 108.800 0.081 0.000 2.532 40 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 40 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 40 G C -1.321 173.629 174.900 0.082 0.000 1.349 40 G CA -0.919 44.217 45.100 0.060 0.000 1.038 40 G HN 0.494 nan 8.290 nan 0.000 0.518 41 P HA -0.211 nan 4.420 nan 0.000 0.215 41 P C 1.486 178.846 177.300 0.099 0.000 1.163 41 P CA 1.535 64.674 63.100 0.064 0.000 0.894 41 P CB 0.219 31.938 31.700 0.032 0.000 0.791 42 Q N -0.777 119.071 119.800 0.080 0.000 2.079 42 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 42 Q C 2.385 178.452 176.000 0.111 0.000 0.974 42 Q CA 1.390 57.242 55.803 0.083 0.000 0.840 42 Q CB -0.974 27.798 28.738 0.057 0.000 0.898 42 Q HN 0.116 nan 8.270 nan 0.000 0.430 43 M N -0.983 118.684 119.600 0.112 0.000 2.229 43 M HA -0.193 4.287 4.480 -0.000 0.000 0.264 43 M C 1.983 178.376 176.300 0.154 0.000 1.063 43 M CA 1.462 56.832 55.300 0.116 0.000 1.114 43 M CB -0.239 32.416 32.600 0.092 0.000 1.387 43 M HN 0.423 nan 8.290 nan 0.000 0.420 44 H N 0.012 119.135 119.070 0.090 0.000 2.353 44 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 44 H C 2.216 177.615 175.328 0.119 0.000 1.090 44 H CA 1.650 57.763 56.048 0.109 0.000 1.327 44 H CB 0.011 29.831 29.762 0.098 0.000 1.383 44 H HN 0.307 nan 8.280 nan 0.000 0.508 45 R N 0.894 121.492 120.500 0.162 0.000 2.066 45 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 45 R C 1.462 177.847 176.300 0.141 0.000 1.131 45 R CA 1.652 57.825 56.100 0.122 0.000 0.955 45 R CB -0.385 29.989 30.300 0.123 0.000 0.851 45 R HN 0.380 nan 8.270 nan 0.000 0.432 46 D N 1.026 121.529 120.400 0.171 0.000 2.117 46 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 46 D C 2.118 178.446 176.300 0.048 0.000 0.987 46 D CA 1.057 55.210 54.000 0.254 0.000 0.829 46 D CB -0.296 40.657 40.800 0.255 0.000 0.961 46 D HN 0.245 nan 8.370 nan 0.000 0.460 47 L N 0.604 121.849 121.223 0.036 0.000 2.083 47 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 47 L C 2.506 179.473 176.870 0.163 0.000 1.083 47 L CA 1.124 55.997 54.840 0.055 0.000 0.752 47 L CB -0.372 41.761 42.059 0.124 0.000 0.899 47 L HN -0.015 nan 8.230 nan 0.000 0.433 48 A N -0.335 122.549 122.820 0.107 0.000 1.898 48 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 48 A C 1.767 179.478 177.584 0.211 0.000 1.181 48 A CA 1.865 53.998 52.037 0.159 0.000 0.620 48 A CB -0.329 18.706 19.000 0.058 0.000 0.819 48 A HN 0.349 nan 8.150 nan 0.000 0.442 49 D N -0.996 119.499 120.400 0.158 0.000 2.350 49 D HA 0.100 4.740 4.640 -0.000 0.000 0.213 49 D C 1.515 177.855 176.300 0.066 0.000 1.031 49 D CA 0.051 54.180 54.000 0.215 0.000 0.861 49 D CB 0.081 41.077 40.800 0.328 0.000 0.926 49 D HN 0.507 nan 8.370 nan 0.000 0.520 50 I N -0.545 119.754 120.570 -0.451 0.000 2.353 50 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 50 I C 1.523 177.297 176.117 -0.572 0.000 1.119 50 I CA 0.926 61.571 61.300 -1.092 0.000 1.417 50 I CB 0.174 37.257 38.000 -1.528 0.000 1.078 50 I HN -0.050 nan 8.210 nan 0.000 0.421 51 W N 1.502 122.736 121.300 -0.111 0.000 2.338 51 W HA -0.128 4.531 4.660 -0.000 0.000 0.304 51 W C -0.513 176.018 176.519 0.020 0.000 1.212 51 W CA 0.869 58.194 57.345 -0.035 0.000 1.264 51 W CB -2.281 27.168 29.460 -0.018 0.000 1.142 51 W HN 0.186 nan 8.180 nan 0.000 0.512 52 P HA -0.135 nan 4.420 nan 0.000 0.220 52 P C 1.623 179.004 177.300 0.134 0.000 1.148 52 P CA 1.402 64.607 63.100 0.174 0.000 0.803 52 P CB -0.122 31.679 31.700 0.167 0.000 0.782 53 V N -0.298 119.684 119.914 0.114 0.000 2.323 53 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 53 V C 2.355 178.514 176.094 0.108 0.000 1.041 53 V CA 1.486 63.847 62.300 0.102 0.000 1.025 53 V CB -1.037 30.880 31.823 0.156 0.000 0.656 53 V HN 0.027 nan 8.190 nan 0.000 0.451 54 I N 0.465 121.112 120.570 0.128 0.000 2.151 54 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 54 I C 2.348 178.551 176.117 0.144 0.000 1.080 54 I CA 2.127 63.525 61.300 0.163 0.000 1.339 54 I CB -0.508 37.531 38.000 0.065 0.000 1.039 54 I HN 0.338 nan 8.210 nan 0.000 0.409 55 D N 0.749 121.237 120.400 0.148 0.000 2.263 55 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 55 D C 2.199 178.567 176.300 0.113 0.000 0.971 55 D CA 1.297 55.379 54.000 0.137 0.000 0.867 55 D CB 0.104 40.992 40.800 0.147 0.000 0.929 55 D HN 0.270 nan 8.370 nan 0.000 0.492 56 R N 0.231 120.792 120.500 0.101 0.000 2.362 56 R HA 0.113 4.453 4.340 -0.000 0.000 0.227 56 R C 0.597 176.938 176.300 0.069 0.000 0.905 56 R CA 0.261 56.410 56.100 0.081 0.000 1.067 56 R CB -0.462 29.879 30.300 0.069 0.000 1.078 56 R HN 0.045 nan 8.270 nan 0.000 0.516 57 D N 1.077 121.527 120.400 0.083 0.000 2.336 57 D HA 0.139 4.778 4.640 -0.000 0.000 0.249 57 D C -1.662 174.682 176.300 0.074 0.000 1.213 57 D CA -2.307 51.742 54.000 0.081 0.000 0.870 57 D CB 2.016 42.901 40.800 0.141 0.000 1.076 57 D HN 0.096 nan 8.370 nan 0.000 0.483 58 P HA 0.040 nan 4.420 nan 0.000 0.236 58 P C 0.892 178.214 177.300 0.037 0.000 1.177 58 P CA 0.256 63.382 63.100 0.043 0.000 0.773 58 P CB 0.298 32.019 31.700 0.035 0.000 0.878 59 A N 0.006 122.855 122.820 0.048 0.000 1.969 59 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 59 A C 1.217 178.826 177.584 0.043 0.000 1.169 59 A CA 0.810 52.874 52.037 0.045 0.000 0.635 59 A CB -0.990 18.047 19.000 0.060 0.000 0.810 59 A HN 0.090 nan 8.150 nan 0.000 0.445 60 V N 0.256 120.206 119.914 0.060 0.000 2.498 60 V HA 0.279 4.398 4.120 -0.000 0.000 0.279 60 V C 1.015 177.129 176.094 0.033 0.000 1.048 60 V CA -0.198 62.129 62.300 0.046 0.000 0.967 60 V CB 1.033 32.895 31.823 0.066 0.000 0.988 60 V HN 0.505 nan 8.190 nan 0.000 0.473 61 R N 2.316 122.826 120.500 0.017 0.000 2.517 61 R HA 0.608 4.948 4.340 -0.000 0.000 0.265 61 R C 0.141 176.447 176.300 0.010 0.000 0.921 61 R CA 0.421 56.525 56.100 0.007 0.000 1.054 61 R CB 1.301 31.594 30.300 -0.013 0.000 1.340 61 R HN 0.742 nan 8.270 nan 0.000 0.551 62 A N 0.518 123.347 122.820 0.014 0.000 2.612 62 A HA 0.608 4.928 4.320 -0.000 0.000 0.293 62 A C -1.399 176.201 177.584 0.027 0.000 1.075 62 A CA -0.515 51.536 52.037 0.023 0.000 0.680 62 A CB 1.763 20.769 19.000 0.010 0.000 1.279 62 A HN -0.075 nan 8.150 nan 0.000 0.411 63 V N 1.133 121.079 119.914 0.054 0.000 2.555 63 V HA 0.623 4.743 4.120 -0.000 0.000 0.302 63 V C -0.932 175.200 176.094 0.063 0.000 1.038 63 V CA -0.533 61.804 62.300 0.061 0.000 0.887 63 V CB 1.460 33.378 31.823 0.159 0.000 0.991 63 V HN 0.890 nan 8.190 nan 0.000 0.434 64 L N 6.093 127.336 121.223 0.033 0.000 2.298 64 L HA 0.758 5.098 4.340 -0.000 0.000 0.284 64 L C -0.654 176.246 176.870 0.049 0.000 1.013 64 L CA -0.113 54.753 54.840 0.042 0.000 0.824 64 L CB 1.582 43.650 42.059 0.014 0.000 1.221 64 L HN 0.495 nan 8.230 nan 0.000 0.418 65 V N 7.210 127.192 119.914 0.114 0.000 2.513 65 V HA 0.902 5.022 4.120 -0.000 0.000 0.299 65 V C -0.652 175.517 176.094 0.125 0.000 1.035 65 V CA -0.309 62.067 62.300 0.126 0.000 0.889 65 V CB 1.663 33.655 31.823 0.281 0.000 0.988 65 V HN 1.056 nan 8.190 nan 0.000 0.440 66 R N 4.079 124.530 120.500 -0.081 0.000 2.690 66 R HA 0.713 5.053 4.340 -0.000 0.000 0.269 66 R C -0.506 175.529 176.300 -0.442 0.000 1.037 66 R CA -0.477 55.512 56.100 -0.185 0.000 0.877 66 R CB 1.237 31.517 30.300 -0.033 0.000 1.255 66 R HN 0.885 nan 8.270 nan 0.000 0.467 67 G N 0.601 109.109 108.800 -0.487 0.000 2.425 67 G HA2 0.350 4.310 3.960 -0.000 0.000 0.302 67 G HA3 0.350 4.310 3.960 -0.000 0.000 0.302 67 G C -0.855 173.951 174.900 -0.156 0.000 1.159 67 G CA -0.420 44.464 45.100 -0.361 0.000 0.865 67 G HN 0.645 nan 8.290 nan 0.000 0.515 68 E N 0.371 120.501 120.200 -0.118 0.000 2.392 68 E HA 0.455 4.805 4.350 -0.000 0.000 0.264 68 E C 1.180 177.757 176.600 -0.039 0.000 1.024 68 E CA 1.212 57.572 56.400 -0.066 0.000 0.903 68 E CB 0.405 30.073 29.700 -0.054 0.000 0.963 68 E HN 1.331 nan 8.360 nan 0.000 0.432 69 G N 3.226 112.012 108.800 -0.023 0.000 2.552 69 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.265 69 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.265 69 G C 0.340 175.242 174.900 0.003 0.000 1.234 69 G CA 0.590 45.685 45.100 -0.008 0.000 0.944 69 G HN 0.948 nan 8.290 nan 0.000 0.568 70 K N -0.410 119.998 120.400 0.012 0.000 2.577 70 K HA 0.850 5.170 4.320 -0.000 0.000 0.210 70 K C 0.513 177.138 176.600 0.042 0.000 1.048 70 K CA 1.578 57.880 56.287 0.025 0.000 1.188 70 K CB 0.248 32.761 32.500 0.021 0.000 0.910 70 K HN 2.365 nan 8.250 nan 0.000 0.483 71 A N -0.724 122.122 122.820 0.043 0.000 2.455 71 A HA 0.716 5.036 4.320 -0.000 0.000 0.300 71 A C 0.108 177.742 177.584 0.083 0.000 1.040 71 A CA -0.591 51.490 52.037 0.073 0.000 0.697 71 A CB 0.725 19.757 19.000 0.055 0.000 1.265 71 A HN 0.241 nan 8.150 nan 0.000 0.407 72 F N 2.304 122.262 119.950 0.013 0.000 2.037 72 F HA 0.323 4.850 4.527 -0.000 0.000 0.291 72 F C 1.108 176.923 175.800 0.024 0.000 1.137 72 F CA 2.152 60.162 58.000 0.017 0.000 1.178 72 F CB 0.244 39.252 39.000 0.015 0.000 0.995 72 F HN 0.673 nan 8.300 nan 0.000 0.472 73 S N -1.536 114.350 115.700 0.310 0.000 2.556 73 S HA 0.253 4.723 4.470 -0.000 0.000 0.280 73 S C 0.080 174.776 174.600 0.160 0.000 1.141 73 S CA -0.189 58.116 58.200 0.175 0.000 0.883 73 S CB 0.939 64.257 63.200 0.196 0.000 1.103 73 S HN 0.358 nan 8.310 nan 0.000 0.453 74 S N 2.528 118.289 115.700 0.101 0.000 2.593 74 S HA 0.536 5.006 4.470 -0.000 0.000 0.217 74 S C 1.302 175.947 174.600 0.076 0.000 0.966 74 S CA 0.655 58.902 58.200 0.078 0.000 0.914 74 S CB -0.781 62.452 63.200 0.054 0.000 0.776 74 S HN 2.187 nan 8.310 nan 0.000 0.523 75 G N 0.535 109.396 108.800 0.101 0.000 2.568 75 G HA2 0.136 4.096 3.960 -0.000 0.000 0.222 75 G HA3 0.136 4.096 3.960 -0.000 0.000 0.222 75 G C 0.135 175.093 174.900 0.096 0.000 1.321 75 G CA -0.550 44.614 45.100 0.106 0.000 0.893 75 G HN 1.220 nan 8.290 nan 0.000 0.569 76 G N 0.179 109.036 108.800 0.094 0.000 2.353 76 G HA2 0.558 4.518 3.960 -0.000 0.000 0.239 76 G HA3 0.558 4.518 3.960 -0.000 0.000 0.239 76 G C 0.874 175.800 174.900 0.044 0.000 1.295 76 G CA 1.526 46.667 45.100 0.069 0.000 0.884 76 G HN 2.095 nan 8.290 nan 0.000 0.537 77 S N 0.280 116.000 115.700 0.033 0.000 2.614 77 S HA 0.450 4.920 4.470 -0.000 0.000 0.265 77 S C 1.787 176.397 174.600 0.015 0.000 1.303 77 S CA 0.087 58.303 58.200 0.025 0.000 1.000 77 S CB 0.539 63.753 63.200 0.024 0.000 0.935 77 S HN 1.426 nan 8.310 nan 0.000 0.551 78 F N 0.526 120.486 119.950 0.017 0.000 2.115 78 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 78 F C 2.292 178.096 175.800 0.007 0.000 1.092 78 F CA 2.255 60.265 58.000 0.016 0.000 1.245 78 F CB -1.615 37.395 39.000 0.016 0.000 0.995 78 F HN 0.827 nan 8.300 nan 0.000 0.481 79 D N -0.438 119.963 120.400 0.002 0.000 2.144 79 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 79 D C 2.225 178.511 176.300 -0.024 0.000 0.978 79 D CA 1.418 55.415 54.000 -0.005 0.000 0.833 79 D CB -0.601 40.199 40.800 -0.001 0.000 0.961 79 D HN 0.453 nan 8.370 nan 0.000 0.470 80 L N 0.791 121.994 121.223 -0.033 0.000 2.046 80 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 80 L C 2.179 178.980 176.870 -0.115 0.000 1.077 80 L CA 1.220 56.015 54.840 -0.075 0.000 0.747 80 L CB -0.310 41.699 42.059 -0.084 0.000 0.896 80 L HN -0.034 nan 8.230 nan 0.000 0.432 81 I N -0.725 119.801 120.570 -0.074 0.000 2.226 81 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 81 I C 2.053 178.133 176.117 -0.062 0.000 1.100 81 I CA 1.195 62.453 61.300 -0.071 0.000 1.374 81 I CB -0.601 37.435 38.000 0.060 0.000 1.057 81 I HN 0.245 nan 8.210 nan 0.000 0.413 82 D N 0.644 121.030 120.400 -0.024 0.000 2.117 82 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 82 D C 2.064 178.344 176.300 -0.033 0.000 0.987 82 D CA 1.281 55.275 54.000 -0.011 0.000 0.829 82 D CB -0.164 40.636 40.800 -0.000 0.000 0.961 82 D HN 0.417 nan 8.370 nan 0.000 0.460 83 E N -0.093 120.073 120.200 -0.055 0.000 2.077 83 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 83 E C 1.732 178.275 176.600 -0.095 0.000 0.989 83 E CA 1.275 57.639 56.400 -0.060 0.000 0.800 83 E CB 0.193 29.859 29.700 -0.057 0.000 0.746 83 E HN 0.161 nan 8.360 nan 0.000 0.452 84 T N 1.218 115.659 114.554 -0.188 0.000 2.684 84 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 84 T C 1.930 176.519 174.700 -0.185 0.000 1.036 84 T CA 1.496 63.416 62.100 -0.300 0.000 1.148 84 T CB -0.231 68.156 68.868 -0.802 0.000 0.863 84 T HN 0.178 nan 8.240 nan 0.000 0.436 85 I N 1.139 121.644 120.570 -0.108 0.000 2.252 85 I HA -0.050 4.120 4.170 -0.000 0.000 0.245 85 I C 2.881 179.028 176.117 0.050 0.000 1.102 85 I CA 1.368 62.701 61.300 0.055 0.000 1.385 85 I CB -0.572 37.496 38.000 0.113 0.000 1.064 85 I HN 0.325 nan 8.210 nan 0.000 0.414 86 G N -0.651 108.163 108.800 0.023 0.000 2.494 86 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.216 86 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.216 86 G C 0.004 174.930 174.900 0.043 0.000 1.140 86 G CA 0.300 45.420 45.100 0.032 0.000 0.801 86 G HN 0.359 nan 8.290 nan 0.000 0.536 87 D N -2.631 117.792 120.400 0.038 0.000 2.863 87 D HA 0.313 4.953 4.640 -0.000 0.000 0.245 87 D C 0.401 176.747 176.300 0.077 0.000 1.211 87 D CA -0.950 53.084 54.000 0.058 0.000 0.888 87 D CB 1.343 42.161 40.800 0.031 0.000 1.483 87 D HN -0.045 nan 8.370 nan 0.000 0.533 88 Y N 3.127 123.431 120.300 0.008 0.000 2.114 88 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 88 Y C 1.798 177.697 175.900 -0.002 0.000 1.143 88 Y CA 1.665 59.770 58.100 0.009 0.000 1.135 88 Y CB 0.132 38.599 38.460 0.012 0.000 0.980 88 Y HN 0.429 nan 8.280 nan 0.000 0.499 89 Q N 0.199 119.989 119.800 -0.018 0.000 2.135 89 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 89 Q C 2.495 178.397 176.000 -0.162 0.000 0.981 89 Q CA 1.529 57.258 55.803 -0.124 0.000 0.856 89 Q CB -1.191 27.556 28.738 0.015 0.000 0.902 89 Q HN 0.684 nan 8.270 nan 0.000 0.425 90 G N 0.593 109.334 108.800 -0.098 0.000 2.394 90 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 90 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 90 G C 1.531 176.357 174.900 -0.123 0.000 1.165 90 G CA 0.640 45.688 45.100 -0.086 0.000 0.784 90 G HN 0.295 nan 8.290 nan 0.000 0.535 91 R N -0.048 120.371 120.500 -0.135 0.000 2.096 91 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 91 R C 2.401 178.547 176.300 -0.257 0.000 1.139 91 R CA 1.625 57.647 56.100 -0.129 0.000 0.952 91 R CB -0.295 29.966 30.300 -0.065 0.000 0.854 91 R HN 0.288 nan 8.270 nan 0.000 0.436 92 I N 0.947 121.293 120.570 -0.373 0.000 2.315 92 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 92 I C 2.580 178.532 176.117 -0.275 0.000 1.117 92 I CA 1.202 62.267 61.300 -0.392 0.000 1.404 92 I CB -1.322 36.383 38.000 -0.490 0.000 1.071 92 I HN 0.292 nan 8.210 nan 0.000 0.419 93 R N 0.939 121.321 120.500 -0.198 0.000 2.081 93 R HA -0.125 4.214 4.340 -0.000 0.000 0.235 93 R C 2.349 178.599 176.300 -0.083 0.000 1.131 93 R CA 1.376 57.410 56.100 -0.111 0.000 0.960 93 R CB -0.139 30.123 30.300 -0.063 0.000 0.856 93 R HN 0.277 nan 8.270 nan 0.000 0.436 94 I N 0.437 120.940 120.570 -0.111 0.000 2.252 94 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 94 I C 2.723 178.733 176.117 -0.178 0.000 1.102 94 I CA 1.081 62.350 61.300 -0.052 0.000 1.385 94 I CB -0.215 37.737 38.000 -0.079 0.000 1.064 94 I HN 0.296 nan 8.210 nan 0.000 0.414 95 M N 0.667 119.867 119.600 -0.666 0.000 2.080 95 M HA -0.277 4.203 4.480 -0.000 0.000 0.260 95 M C 2.553 178.613 176.300 -0.399 0.000 1.068 95 M CA 1.831 56.473 55.300 -1.098 0.000 1.109 95 M CB -0.203 31.700 32.600 -1.162 0.000 1.342 95 M HN 0.062 nan 8.290 nan 0.000 0.405 96 R N 0.163 120.518 120.500 -0.241 0.000 2.083 96 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 96 R C 1.804 178.098 176.300 -0.010 0.000 1.137 96 R CA 2.379 58.417 56.100 -0.104 0.000 0.951 96 R CB -0.259 29.993 30.300 -0.079 0.000 0.851 96 R HN 0.540 nan 8.270 nan 0.000 0.434 97 E N -0.166 120.057 120.200 0.037 0.000 2.077 97 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 97 E C 2.007 178.641 176.600 0.057 0.000 0.989 97 E CA 1.253 57.690 56.400 0.061 0.000 0.800 97 E CB -0.184 29.592 29.700 0.127 0.000 0.746 97 E HN 0.476 nan 8.360 nan 0.000 0.452 98 A N 1.707 124.661 122.820 0.223 0.000 1.883 98 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 98 A C 2.143 179.911 177.584 0.306 0.000 1.186 98 A CA 1.744 53.968 52.037 0.312 0.000 0.624 98 A CB -0.552 18.741 19.000 0.489 0.000 0.822 98 A HN 0.101 nan 8.150 nan 0.000 0.444 99 R N -0.587 120.042 120.500 0.215 0.000 2.083 99 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 99 R C 1.305 177.795 176.300 0.317 0.000 1.137 99 R CA 2.018 58.292 56.100 0.291 0.000 0.951 99 R CB -0.376 29.973 30.300 0.081 0.000 0.851 99 R HN 0.450 nan 8.270 nan 0.000 0.434 100 D N 0.442 120.955 120.400 0.189 0.000 2.224 100 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 100 D C 1.743 178.160 176.300 0.195 0.000 0.965 100 D CA 0.426 54.542 54.000 0.193 0.000 0.852 100 D CB -0.116 40.764 40.800 0.135 0.000 0.947 100 D HN 0.154 nan 8.370 nan 0.000 0.494 101 L N 0.539 121.852 121.223 0.149 0.000 1.989 101 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 101 L C 2.079 178.959 176.870 0.016 0.000 1.071 101 L CA 1.566 56.473 54.840 0.111 0.000 0.749 101 L CB -0.705 41.397 42.059 0.072 0.000 0.890 101 L HN -0.111 nan 8.230 nan 0.000 0.431 102 V N -0.542 119.387 119.914 0.024 0.000 2.307 102 V HA -0.314 3.806 4.120 -0.000 0.000 0.245 102 V C 2.562 178.592 176.094 -0.106 0.000 1.045 102 V CA 2.001 64.202 62.300 -0.166 0.000 1.024 102 V CB -0.937 30.579 31.823 -0.511 0.000 0.651 102 V HN 0.705 nan 8.190 nan 0.000 0.449 103 H N 0.900 119.961 119.070 -0.015 0.000 2.319 103 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 103 H C 2.216 177.555 175.328 0.019 0.000 1.092 103 H CA 2.233 58.301 56.048 0.033 0.000 1.302 103 H CB 0.024 29.852 29.762 0.111 0.000 1.373 103 H HN 0.365 nan 8.280 nan 0.000 0.497 104 N N -0.309 118.448 118.700 0.094 0.000 2.270 104 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 104 N C 1.893 177.362 175.510 -0.069 0.000 1.016 104 N CA 1.167 54.270 53.050 0.088 0.000 0.870 104 N CB -0.149 38.492 38.487 0.258 0.000 0.979 104 N HN 0.465 nan 8.380 nan 0.000 0.431 105 M N 0.141 119.557 119.600 -0.307 0.000 2.132 105 M HA -0.024 4.456 4.480 -0.000 0.000 0.263 105 M C 1.824 177.940 176.300 -0.306 0.000 1.065 105 M CA 1.229 56.177 55.300 -0.586 0.000 1.122 105 M CB -0.242 31.890 32.600 -0.780 0.000 1.365 105 M HN 0.026 nan 8.290 nan 0.000 0.411 106 I N 0.211 120.650 120.570 -0.219 0.000 2.676 106 I HA -0.234 3.936 4.170 -0.000 0.000 0.259 106 I C 1.633 177.682 176.117 -0.114 0.000 1.194 106 I CA 0.809 62.038 61.300 -0.118 0.000 1.473 106 I CB -0.274 37.684 38.000 -0.072 0.000 1.096 106 I HN 0.340 nan 8.210 nan 0.000 0.443 107 N N -0.395 118.211 118.700 -0.157 0.000 2.280 107 N HA 0.030 4.770 4.740 -0.000 0.000 0.192 107 N C 0.185 175.687 175.510 -0.014 0.000 1.109 107 N CA 0.081 53.067 53.050 -0.106 0.000 0.855 107 N CB 0.312 38.686 38.487 -0.188 0.000 0.974 107 N HN 0.226 nan 8.380 nan 0.000 0.482 108 C N 2.073 121.370 119.300 -0.004 0.000 2.442 108 C HA 0.155 4.615 4.460 -0.000 0.000 0.362 108 C C 1.445 176.467 174.990 0.053 0.000 1.242 108 C CA -0.600 58.460 59.018 0.071 0.000 1.741 108 C CB -0.548 27.270 27.740 0.130 0.000 2.378 108 C HN 0.282 nan 8.230 nan 0.000 0.549 109 D N 2.505 122.953 120.400 0.080 0.000 2.269 109 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 109 D C 1.039 177.385 176.300 0.077 0.000 0.963 109 D CA 0.970 55.020 54.000 0.084 0.000 0.864 109 D CB 0.032 40.911 40.800 0.133 0.000 0.936 109 D HN 0.622 nan 8.370 nan 0.000 0.505 110 T N 3.505 118.114 114.554 0.090 0.000 2.888 110 T HA 0.157 4.506 4.350 -0.000 0.000 0.301 110 T C -2.351 172.391 174.700 0.068 0.000 1.001 110 T CA -1.071 61.079 62.100 0.083 0.000 1.147 110 T CB 1.373 70.308 68.868 0.113 0.000 0.931 110 T HN 0.045 nan 8.240 nan 0.000 0.541 111 P HA 0.268 nan 4.420 nan 0.000 0.271 111 P C -0.988 176.339 177.300 0.044 0.000 1.216 111 P CA -0.301 62.813 63.100 0.024 0.000 0.776 111 P CB 0.676 32.380 31.700 0.007 0.000 0.881 112 V N 4.001 123.933 119.914 0.030 0.000 2.540 112 V HA 0.312 4.432 4.120 -0.000 0.000 0.302 112 V C 0.148 176.260 176.094 0.031 0.000 1.035 112 V CA -0.726 61.609 62.300 0.059 0.000 0.873 112 V CB 2.296 34.137 31.823 0.029 0.000 0.992 112 V HN 0.267 nan 8.190 nan 0.000 0.428 113 V N 3.701 123.646 119.914 0.053 0.000 2.495 113 V HA 0.621 4.741 4.120 -0.000 0.000 0.298 113 V C 0.133 176.269 176.094 0.070 0.000 1.031 113 V CA -0.485 61.837 62.300 0.036 0.000 0.871 113 V CB 2.086 33.924 31.823 0.024 0.000 0.988 113 V HN 0.983 nan 8.190 nan 0.000 0.432 114 S N 3.165 118.897 115.700 0.054 0.000 2.475 114 S HA 0.851 5.321 4.470 -0.000 0.000 0.298 114 S C -0.237 174.420 174.600 0.095 0.000 1.119 114 S CA -0.433 57.835 58.200 0.114 0.000 1.085 114 S CB 1.875 65.097 63.200 0.037 0.000 1.028 114 S HN 1.260 nan 8.310 nan 0.000 0.489 115 A N 3.717 126.650 122.820 0.189 0.000 2.316 115 A HA 0.640 4.960 4.320 -0.000 0.000 0.324 115 A C -0.262 177.453 177.584 0.217 0.000 1.375 115 A CA -0.833 51.288 52.037 0.140 0.000 0.882 115 A CB -0.335 18.732 19.000 0.111 0.000 1.152 115 A HN 0.887 nan 8.150 nan 0.000 0.512 116 I N 2.733 123.356 120.570 0.088 0.000 2.307 116 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 116 I C 0.492 176.648 176.117 0.066 0.000 1.054 116 I CA -0.104 61.228 61.300 0.054 0.000 1.218 116 I CB 0.663 38.572 38.000 -0.151 0.000 1.398 116 I HN 0.629 nan 8.210 nan 0.000 0.475 117 R N 4.161 124.738 120.500 0.128 0.000 2.711 117 R HA 0.702 5.042 4.340 -0.000 0.000 0.284 117 R C 0.577 176.931 176.300 0.091 0.000 0.968 117 R CA 0.221 56.369 56.100 0.080 0.000 0.924 117 R CB 1.868 32.208 30.300 0.067 0.000 1.162 117 R HN 0.776 nan 8.270 nan 0.000 0.465 118 G N 3.415 112.250 108.800 0.058 0.000 2.566 118 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.280 118 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.280 118 G C -2.559 172.381 174.900 0.066 0.000 1.225 118 G CA -0.280 44.855 45.100 0.057 0.000 0.966 118 G HN 0.529 nan 8.290 nan 0.000 0.560 119 P HA 0.592 nan 4.420 nan 0.000 0.286 119 P C -0.854 176.518 177.300 0.121 0.000 1.261 119 P CA 0.491 63.637 63.100 0.077 0.000 0.821 119 P CB 1.790 33.530 31.700 0.067 0.000 1.013 120 A N 2.646 125.513 122.820 0.078 0.000 2.411 120 A HA 0.606 4.926 4.320 -0.000 0.000 0.285 120 A C -0.995 176.626 177.584 0.062 0.000 1.129 120 A CA -0.559 51.525 52.037 0.079 0.000 0.736 120 A CB 0.849 19.769 19.000 -0.134 0.000 1.186 120 A HN 0.272 nan 8.150 nan 0.000 0.445 121 V N 2.027 121.998 119.914 0.095 0.000 2.823 121 V HA 0.785 4.905 4.120 -0.000 0.000 0.312 121 V C 1.343 177.482 176.094 0.075 0.000 1.072 121 V CA 0.304 62.646 62.300 0.070 0.000 0.937 121 V CB 1.106 32.959 31.823 0.049 0.000 1.013 121 V HN 1.977 nan 8.190 nan 0.000 0.430 122 G N 3.438 112.266 108.800 0.048 0.000 2.699 122 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.347 122 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.347 122 G C 1.324 176.325 174.900 0.169 0.000 1.225 122 G CA 1.362 46.503 45.100 0.069 0.000 0.973 122 G HN 1.669 nan 8.290 nan 0.000 0.551 123 A N -0.079 122.859 122.820 0.197 0.000 1.972 123 A HA 0.250 4.570 4.320 -0.000 0.000 0.219 123 A C 2.849 180.546 177.584 0.188 0.000 1.169 123 A CA 2.481 54.659 52.037 0.236 0.000 0.635 123 A CB -1.040 18.148 19.000 0.314 0.000 0.810 123 A HN 1.908 nan 8.150 nan 0.000 0.446 124 G N -0.475 108.442 108.800 0.195 0.000 2.394 124 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.215 124 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.215 124 G C 1.405 176.393 174.900 0.146 0.000 1.165 124 G CA 0.953 46.228 45.100 0.292 0.000 0.784 124 G HN 0.413 nan 8.290 nan 0.000 0.535 125 L N 1.086 122.320 121.223 0.018 0.000 2.127 125 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 125 L C 2.936 179.627 176.870 -0.299 0.000 1.089 125 L CA 1.161 55.922 54.840 -0.131 0.000 0.757 125 L CB -0.476 41.582 42.059 -0.001 0.000 0.899 125 L HN 0.097 nan 8.230 nan 0.000 0.434 126 V N -1.174 118.549 119.914 -0.318 0.000 2.219 126 V HA -0.365 3.755 4.120 -0.000 0.000 0.248 126 V C 2.450 178.422 176.094 -0.203 0.000 1.053 126 V CA 2.075 64.145 62.300 -0.383 0.000 1.009 126 V CB -0.786 30.971 31.823 -0.110 0.000 0.636 126 V HN 0.336 nan 8.190 nan 0.000 0.445 127 V N 0.225 120.120 119.914 -0.032 0.000 2.407 127 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 127 V C 2.666 178.737 176.094 -0.037 0.000 1.055 127 V CA 1.916 64.247 62.300 0.051 0.000 1.049 127 V CB -1.321 30.709 31.823 0.345 0.000 0.662 127 V HN 0.568 nan 8.190 nan 0.000 0.455 128 A N -0.057 122.623 122.820 -0.233 0.000 1.877 128 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 128 A C 2.174 179.590 177.584 -0.280 0.000 1.186 128 A CA 1.844 53.579 52.037 -0.503 0.000 0.620 128 A CB -0.458 18.000 19.000 -0.904 0.000 0.822 128 A HN 0.514 nan 8.150 nan 0.000 0.443 129 L N -1.030 120.053 121.223 -0.232 0.000 2.375 129 L HA 0.124 4.464 4.340 -0.000 0.000 0.215 129 L C 1.714 178.522 176.870 -0.103 0.000 1.108 129 L CA 0.223 54.967 54.840 -0.159 0.000 0.830 129 L CB -0.154 41.843 42.059 -0.103 0.000 0.959 129 L HN 0.296 nan 8.230 nan 0.000 0.457 130 L N 0.025 121.171 121.223 -0.128 0.000 2.592 130 L HA 0.232 4.572 4.340 -0.000 0.000 0.227 130 L C 1.273 178.061 176.870 -0.136 0.000 1.127 130 L CA -0.540 54.233 54.840 -0.111 0.000 0.884 130 L CB -0.237 41.710 42.059 -0.186 0.000 1.065 130 L HN 0.095 nan 8.230 nan 0.000 0.457 131 A N 0.251 122.992 122.820 -0.132 0.000 2.520 131 A HA -0.042 4.278 4.320 -0.000 0.000 0.235 131 A C 0.970 178.511 177.584 -0.071 0.000 1.065 131 A CA -0.040 51.937 52.037 -0.100 0.000 0.764 131 A CB 0.195 19.162 19.000 -0.054 0.000 1.002 131 A HN 0.256 nan 8.150 nan 0.000 0.502 132 D N 0.738 121.101 120.400 -0.061 0.000 2.097 132 D HA -0.054 4.586 4.640 -0.000 0.000 0.197 132 D C 0.281 176.547 176.300 -0.057 0.000 0.984 132 D CA 1.556 55.522 54.000 -0.056 0.000 0.826 132 D CB 0.033 40.803 40.800 -0.050 0.000 0.973 132 D HN 0.552 nan 8.370 nan 0.000 0.460 133 I N 1.185 121.727 120.570 -0.047 0.000 2.382 133 I HA 0.070 4.240 4.170 -0.000 0.000 0.286 133 I C -0.385 175.704 176.117 -0.047 0.000 1.002 133 I CA -0.469 60.802 61.300 -0.048 0.000 1.135 133 I CB 1.863 39.840 38.000 -0.038 0.000 1.288 133 I HN -0.187 nan 8.210 nan 0.000 0.448 134 S N 5.765 121.424 115.700 -0.067 0.000 2.437 134 S HA 0.651 5.120 4.470 -0.000 0.000 0.305 134 S C -0.524 174.034 174.600 -0.070 0.000 1.109 134 S CA -0.754 57.398 58.200 -0.080 0.000 1.099 134 S CB 1.684 64.811 63.200 -0.123 0.000 1.004 134 S HN 0.267 nan 8.310 nan 0.000 0.475 135 V N 2.695 122.580 119.914 -0.049 0.000 2.350 135 V HA 0.709 4.829 4.120 -0.000 0.000 0.276 135 V C 0.382 176.450 176.094 -0.043 0.000 1.028 135 V CA -0.582 61.695 62.300 -0.038 0.000 0.860 135 V CB 0.721 32.536 31.823 -0.015 0.000 0.990 135 V HN 1.117 nan 8.190 nan 0.000 0.453 136 A N 4.002 126.789 122.820 -0.054 0.000 2.304 136 A HA 0.797 5.117 4.320 -0.000 0.000 0.323 136 A C 0.599 178.163 177.584 -0.034 0.000 1.195 136 A CA -0.139 51.864 52.037 -0.057 0.000 0.826 136 A CB 0.987 19.938 19.000 -0.082 0.000 1.184 136 A HN 0.999 nan 8.150 nan 0.000 0.496 137 G N 0.782 109.571 108.800 -0.020 0.000 2.491 137 G HA2 0.303 4.263 3.960 -0.000 0.000 0.242 137 G HA3 0.303 4.263 3.960 -0.000 0.000 0.242 137 G C 0.704 175.594 174.900 -0.016 0.000 1.266 137 G CA -0.488 44.607 45.100 -0.009 0.000 0.844 137 G HN 0.863 nan 8.290 nan 0.000 0.571 138 R N -0.054 120.439 120.500 -0.012 0.000 2.159 138 R HA -0.101 4.238 4.340 -0.000 0.000 0.237 138 R C 2.185 178.480 176.300 -0.009 0.000 1.131 138 R CA 1.764 57.856 56.100 -0.013 0.000 0.982 138 R CB -0.047 30.248 30.300 -0.009 0.000 0.868 138 R HN 0.662 nan 8.270 nan 0.000 0.453 139 T N -3.215 111.338 114.554 -0.002 0.000 3.085 139 T HA 0.404 4.754 4.350 -0.000 0.000 0.264 139 T C 0.444 175.148 174.700 0.006 0.000 1.019 139 T CA -0.217 61.885 62.100 0.004 0.000 0.910 139 T CB 0.572 69.446 68.868 0.009 0.000 1.059 139 T HN 0.132 nan 8.240 nan 0.000 0.542 140 A N 1.223 124.043 122.820 0.000 0.000 2.498 140 A HA 0.581 4.901 4.320 -0.000 0.000 0.239 140 A C 0.616 178.199 177.584 -0.002 0.000 1.068 140 A CA -0.151 51.887 52.037 0.003 0.000 0.766 140 A CB -0.239 18.756 19.000 -0.010 0.000 1.003 140 A HN 0.848 nan 8.150 nan 0.000 0.497 141 K N 2.779 123.186 120.400 0.010 0.000 2.293 141 K HA 0.607 4.926 4.320 -0.000 0.000 0.267 141 K C -0.758 175.849 176.600 0.013 0.000 1.010 141 K CA -0.365 55.931 56.287 0.015 0.000 0.875 141 K CB 0.444 32.962 32.500 0.030 0.000 1.106 141 K HN 0.675 nan 8.250 nan 0.000 0.450 142 L N 3.813 125.038 121.223 0.004 0.000 2.264 142 L HA 0.506 4.846 4.340 -0.000 0.000 0.287 142 L C -0.504 176.423 176.870 0.095 0.000 1.039 142 L CA -0.976 53.878 54.840 0.024 0.000 0.829 142 L CB 0.741 42.784 42.059 -0.026 0.000 1.211 142 L HN 0.552 nan 8.230 nan 0.000 0.427 143 I N 1.966 122.599 120.570 0.106 0.000 2.411 143 I HA 0.130 4.300 4.170 -0.000 0.000 0.284 143 I C 0.676 176.870 176.117 0.128 0.000 1.012 143 I CA -0.286 61.081 61.300 0.112 0.000 1.119 143 I CB 1.511 39.546 38.000 0.059 0.000 1.261 143 I HN 0.553 nan 8.210 nan 0.000 0.448 144 D N 5.454 125.951 120.400 0.162 0.000 2.084 144 D HA -0.094 4.546 4.640 -0.000 0.000 0.194 144 D C 1.759 178.050 176.300 -0.015 0.000 0.990 144 D CA 2.406 56.489 54.000 0.139 0.000 0.826 144 D CB 0.313 41.102 40.800 -0.018 0.000 0.971 144 D HN 0.913 nan 8.370 nan 0.000 0.453 145 G N -1.376 107.398 108.800 -0.042 0.000 2.179 145 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.260 145 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.260 145 G C 0.756 175.545 174.900 -0.186 0.000 0.977 145 G CA 0.913 45.939 45.100 -0.122 0.000 0.641 145 G HN 0.503 nan 8.290 nan 0.000 0.533 146 H N 0.425 119.449 119.070 -0.075 0.000 2.363 146 H HA 0.055 4.611 4.556 -0.000 0.000 0.301 146 H C 2.962 178.202 175.328 -0.146 0.000 1.074 146 H CA 2.525 58.503 56.048 -0.116 0.000 1.354 146 H CB -0.165 29.519 29.762 -0.129 0.000 1.397 146 H HN 0.568 nan 8.280 nan 0.000 0.516 147 T N -1.382 113.160 114.554 -0.020 0.000 2.821 147 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 147 T C 2.274 176.928 174.700 -0.076 0.000 1.046 147 T CA 1.676 63.736 62.100 -0.068 0.000 1.139 147 T CB -0.476 68.345 68.868 -0.078 0.000 0.871 147 T HN 0.460 nan 8.240 nan 0.000 0.454 148 K N 1.243 121.601 120.400 -0.069 0.000 2.063 148 K HA 0.167 4.487 4.320 -0.000 0.000 0.208 148 K C 2.252 178.809 176.600 -0.071 0.000 1.048 148 K CA 1.620 57.869 56.287 -0.064 0.000 0.928 148 K CB -1.386 31.083 32.500 -0.052 0.000 0.713 148 K HN 0.467 nan 8.250 nan 0.000 0.442 149 L N -0.774 120.395 121.223 -0.089 0.000 2.376 149 L HA 0.236 4.576 4.340 -0.000 0.000 0.219 149 L C 1.515 178.305 176.870 -0.133 0.000 1.133 149 L CA 1.726 56.506 54.840 -0.100 0.000 0.816 149 L CB 0.118 42.106 42.059 -0.117 0.000 0.933 149 L HN 0.703 nan 8.230 nan 0.000 0.449 150 G N -0.718 107.998 108.800 -0.141 0.000 2.134 150 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.209 150 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.209 150 G C 0.042 174.794 174.900 -0.246 0.000 0.993 150 G CA 0.142 45.145 45.100 -0.162 0.000 0.669 150 G HN 0.844 nan 8.290 nan 0.000 0.519 151 V N -2.917 116.828 119.914 -0.282 0.000 2.962 151 V HA 0.971 5.090 4.120 -0.000 0.000 0.313 151 V C 0.595 176.562 176.094 -0.213 0.000 1.099 151 V CA -0.694 61.382 62.300 -0.373 0.000 0.971 151 V CB 1.513 32.870 31.823 -0.776 0.000 1.028 151 V HN 1.840 nan 8.190 nan 0.000 0.430 152 A N 2.216 124.907 122.820 -0.215 0.000 2.520 152 A HA 0.632 4.952 4.320 -0.000 0.000 0.235 152 A C 0.891 178.319 177.584 -0.260 0.000 1.065 152 A CA 0.257 52.186 52.037 -0.180 0.000 0.764 152 A CB 0.078 18.989 19.000 -0.148 0.000 1.002 152 A HN 2.347 nan 8.150 nan 0.000 0.502 153 A N 2.186 124.837 122.820 -0.282 0.000 2.906 153 A HA 0.484 4.804 4.320 -0.000 0.000 0.289 153 A C 0.979 178.290 177.584 -0.456 0.000 1.675 153 A CA 0.262 51.989 52.037 -0.517 0.000 1.372 153 A CB -1.008 17.784 19.000 -0.347 0.000 1.091 153 A HN 1.601 nan 8.150 nan 0.000 0.579 154 G N 1.130 109.647 108.800 -0.471 0.000 4.044 154 G HA2 0.324 4.284 3.960 -0.000 0.000 0.297 154 G HA3 0.324 4.284 3.960 -0.000 0.000 0.297 154 G C 0.259 175.185 174.900 0.044 0.000 1.101 154 G CA 0.517 45.518 45.100 -0.165 0.000 0.884 154 G HN 0.690 nan 8.290 nan 0.000 0.538 155 D N -0.945 119.502 120.400 0.078 0.000 2.441 155 D HA 0.044 4.684 4.640 -0.000 0.000 0.210 155 D C 1.311 177.951 176.300 0.566 0.000 1.102 155 D CA 0.679 54.925 54.000 0.409 0.000 0.840 155 D CB -0.072 40.993 40.800 0.442 0.000 0.990 155 D HN 0.448 nan 8.370 nan 0.000 0.505 156 H N -2.241 116.981 119.070 0.252 0.000 1.816 156 H HA 0.183 4.739 4.556 -0.000 0.000 0.117 156 H C 1.383 176.733 175.328 0.036 0.000 0.917 156 H CA 0.458 56.536 56.048 0.050 0.000 0.429 156 H CB -0.710 29.055 29.762 0.004 0.000 0.328 156 H HN 0.033 nan 8.280 nan 0.000 0.225 157 A N 2.290 124.535 122.820 -0.958 0.000 1.948 157 A HA 0.104 4.424 4.320 -0.000 0.000 0.220 157 A C 2.529 179.950 177.584 -0.272 0.000 1.177 157 A CA 2.822 54.336 52.037 -0.872 0.000 0.636 157 A CB -1.044 17.254 19.000 -1.170 0.000 0.815 157 A HN 0.759 nan 8.150 nan 0.000 0.449 158 A N -1.038 121.699 122.820 -0.138 0.000 2.119 158 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 158 A C 1.967 179.597 177.584 0.075 0.000 1.153 158 A CA 1.130 53.168 52.037 0.001 0.000 0.692 158 A CB -0.454 18.564 19.000 0.030 0.000 0.799 158 A HN 0.554 nan 8.150 nan 0.000 0.458 159 I N -0.809 119.782 120.570 0.034 0.000 3.059 159 I HA -0.152 4.018 4.170 -0.000 0.000 0.270 159 I C 1.753 177.781 176.117 -0.148 0.000 1.238 159 I CA 1.320 62.585 61.300 -0.057 0.000 1.478 159 I CB 0.262 38.074 38.000 -0.313 0.000 1.097 159 I HN 0.668 nan 8.210 nan 0.000 0.455 160 C N -4.238 115.010 119.300 -0.087 0.000 3.774 160 C HA 0.183 4.643 4.460 -0.000 0.000 0.575 160 C C 2.058 177.167 174.990 0.199 0.000 1.308 160 C CA -0.762 58.227 59.018 -0.048 0.000 2.576 160 C CB -1.123 26.381 27.740 -0.395 0.000 3.741 160 C HN 0.479 nan 8.230 nan 0.000 0.502 161 W N 3.037 124.308 121.300 -0.049 0.000 2.304 161 W HA 0.032 4.692 4.660 -0.000 0.000 0.315 161 W C -0.677 175.870 176.519 0.047 0.000 1.233 161 W CA 2.711 60.059 57.345 0.006 0.000 1.261 161 W CB -2.139 27.316 29.460 -0.008 0.000 1.150 161 W HN 0.304 nan 8.180 nan 0.000 0.494 162 P HA -0.148 nan 4.420 nan 0.000 0.219 162 P C 1.618 179.008 177.300 0.150 0.000 1.146 162 P CA 1.328 64.543 63.100 0.191 0.000 0.808 162 P CB -0.167 31.632 31.700 0.165 0.000 0.779 163 L N -2.176 119.148 121.223 0.168 0.000 2.592 163 L HA 0.161 4.501 4.340 -0.000 0.000 0.227 163 L C 1.580 178.484 176.870 0.057 0.000 1.127 163 L CA 0.788 55.706 54.840 0.130 0.000 0.884 163 L CB -0.554 41.636 42.059 0.219 0.000 1.065 163 L HN -0.115 nan 8.230 nan 0.000 0.457 164 L N -2.097 119.148 121.223 0.037 0.000 2.356 164 L HA 0.103 4.442 4.340 -0.000 0.000 0.193 164 L C 1.762 178.587 176.870 -0.075 0.000 1.087 164 L CA 0.812 55.614 54.840 -0.064 0.000 0.817 164 L CB -0.123 41.827 42.059 -0.182 0.000 1.035 164 L HN 0.121 nan 8.230 nan 0.000 0.482 165 V N -3.436 116.454 119.914 -0.040 0.000 3.528 165 V HA 0.588 4.708 4.120 -0.000 0.000 0.294 165 V C 0.707 176.837 176.094 0.060 0.000 1.404 165 V CA 0.030 62.326 62.300 -0.006 0.000 1.065 165 V CB -0.487 31.334 31.823 -0.003 0.000 0.904 165 V HN 0.432 nan 8.190 nan 0.000 0.435 166 G N 0.547 109.393 108.800 0.077 0.000 2.733 166 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 166 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 166 G C -0.170 174.805 174.900 0.126 0.000 1.373 166 G CA 0.145 45.298 45.100 0.089 0.000 0.838 166 G HN 0.473 nan 8.290 nan 0.000 0.588 167 M N 1.822 121.489 119.600 0.112 0.000 2.117 167 M HA 0.118 4.598 4.480 -0.000 0.000 0.262 167 M C 2.725 179.098 176.300 0.122 0.000 1.065 167 M CA 3.322 58.693 55.300 0.118 0.000 1.114 167 M CB -0.896 31.757 32.600 0.089 0.000 1.361 167 M HN 1.593 nan 8.290 nan 0.000 0.408 168 A N -0.164 122.716 122.820 0.101 0.000 1.902 168 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 168 A C 2.122 179.786 177.584 0.135 0.000 1.181 168 A CA 1.664 53.756 52.037 0.091 0.000 0.623 168 A CB -0.581 18.450 19.000 0.052 0.000 0.818 168 A HN 0.424 nan 8.150 nan 0.000 0.443 169 K N -0.103 120.399 120.400 0.170 0.000 2.103 169 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 169 K C 2.259 179.131 176.600 0.453 0.000 1.052 169 K CA 1.195 57.658 56.287 0.294 0.000 0.945 169 K CB -0.815 31.857 32.500 0.286 0.000 0.722 169 K HN 0.443 nan 8.250 nan 0.000 0.443 170 A N 2.144 125.191 122.820 0.378 0.000 1.883 170 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 170 A C 2.080 179.830 177.584 0.275 0.000 1.186 170 A CA 1.779 54.087 52.037 0.451 0.000 0.624 170 A CB -0.348 18.863 19.000 0.352 0.000 0.822 170 A HN 0.291 nan 8.150 nan 0.000 0.444 171 K N -1.882 118.626 120.400 0.181 0.000 2.097 171 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 171 K C 1.984 178.630 176.600 0.077 0.000 1.050 171 K CA 1.503 57.845 56.287 0.091 0.000 0.938 171 K CB -0.372 32.170 32.500 0.070 0.000 0.718 171 K HN 0.606 nan 8.250 nan 0.000 0.442 172 Y N 0.687 120.973 120.300 -0.023 0.000 2.097 172 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 172 Y C 1.923 177.709 175.900 -0.191 0.000 1.152 172 Y CA 1.624 59.625 58.100 -0.164 0.000 1.136 172 Y CB -0.357 37.918 38.460 -0.308 0.000 0.975 172 Y HN -0.016 nan 8.280 nan 0.000 0.498 173 Y N -0.373 120.030 120.300 0.172 0.000 2.263 173 Y HA -0.141 4.409 4.550 -0.000 0.000 0.292 173 Y C 2.266 178.115 175.900 -0.084 0.000 1.130 173 Y CA 1.478 59.634 58.100 0.095 0.000 1.179 173 Y CB -0.479 38.237 38.460 0.427 0.000 0.998 173 Y HN 0.129 nan 8.280 nan 0.000 0.532 174 L N -1.256 119.950 121.223 -0.028 0.000 2.209 174 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 174 L C 2.019 178.801 176.870 -0.147 0.000 1.094 174 L CA 0.665 55.380 54.840 -0.209 0.000 0.790 174 L CB -0.386 41.464 42.059 -0.348 0.000 0.932 174 L HN 0.207 nan 8.230 nan 0.000 0.447 175 L N -0.597 120.548 121.223 -0.130 0.000 2.068 175 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 175 L C 2.771 179.546 176.870 -0.158 0.000 1.076 175 L CA 1.800 56.562 54.840 -0.130 0.000 0.753 175 L CB -0.817 41.178 42.059 -0.107 0.000 0.910 175 L HN 0.407 nan 8.230 nan 0.000 0.439 176 T N -4.662 109.746 114.554 -0.244 0.000 3.014 176 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 176 T C 1.278 175.879 174.700 -0.165 0.000 1.078 176 T CA 0.529 62.471 62.100 -0.263 0.000 1.135 176 T CB -0.477 68.096 68.868 -0.493 0.000 0.895 176 T HN 0.380 nan 8.240 nan 0.000 0.480 177 C N 2.107 121.340 119.300 -0.112 0.000 4.331 177 C HA -0.104 4.356 4.460 -0.000 0.000 0.293 177 C C 0.505 175.510 174.990 0.026 0.000 1.436 177 C CA -0.108 58.899 59.018 -0.018 0.000 1.993 177 C CB -2.538 25.183 27.740 -0.031 0.000 1.266 177 C HN 0.631 nan 8.230 nan 0.000 0.795 178 E N 0.583 120.783 120.200 -0.000 0.000 2.437 178 E HA 0.096 4.446 4.350 -0.000 0.000 0.263 178 E C 0.738 177.494 176.600 0.260 0.000 1.030 178 E CA 0.588 57.043 56.400 0.092 0.000 0.934 178 E CB 0.598 30.322 29.700 0.039 0.000 0.943 178 E HN 0.510 nan 8.360 nan 0.000 0.444 179 T N 2.148 116.818 114.554 0.194 0.000 2.901 179 T HA 0.231 4.581 4.350 -0.000 0.000 0.301 179 T C -0.520 174.292 174.700 0.186 0.000 1.012 179 T CA -0.417 61.779 62.100 0.159 0.000 1.135 179 T CB 0.068 68.995 68.868 0.098 0.000 0.936 179 T HN 0.190 nan 8.240 nan 0.000 0.539 180 L N 6.793 128.059 121.223 0.071 0.000 2.325 180 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 180 L C -0.937 175.906 176.870 -0.046 0.000 1.004 180 L CA -0.409 54.388 54.840 -0.072 0.000 0.823 180 L CB 1.081 42.918 42.059 -0.370 0.000 1.236 180 L HN 0.624 nan 8.230 nan 0.000 0.415 181 L N 4.059 125.265 121.223 -0.028 0.000 2.421 181 L HA 0.432 4.772 4.340 -0.000 0.000 0.263 181 L C 1.608 178.445 176.870 -0.055 0.000 1.122 181 L CA -0.018 54.808 54.840 -0.023 0.000 0.804 181 L CB 1.228 43.288 42.059 0.002 0.000 1.150 181 L HN 0.807 nan 8.230 nan 0.000 0.457 182 G N -0.026 108.744 108.800 -0.049 0.000 2.450 182 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 182 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 182 G C 1.271 176.133 174.900 -0.064 0.000 1.130 182 G CA 0.756 45.817 45.100 -0.065 0.000 0.760 182 G HN 0.851 nan 8.290 nan 0.000 0.557 183 E N 0.044 120.218 120.200 -0.044 0.000 2.046 183 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 183 E C 2.293 178.867 176.600 -0.044 0.000 0.982 183 E CA 1.212 57.590 56.400 -0.037 0.000 0.800 183 E CB -0.095 29.592 29.700 -0.021 0.000 0.756 183 E HN 0.377 nan 8.360 nan 0.000 0.449 184 E N 0.571 120.746 120.200 -0.042 0.000 2.106 184 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 184 E C 1.728 178.275 176.600 -0.088 0.000 0.984 184 E CA 1.380 57.755 56.400 -0.042 0.000 0.806 184 E CB -0.342 29.352 29.700 -0.010 0.000 0.750 184 E HN 0.335 nan 8.360 nan 0.000 0.458 185 A N 1.274 124.015 122.820 -0.132 0.000 1.917 185 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 185 A C 2.229 179.720 177.584 -0.155 0.000 1.182 185 A CA 1.915 53.838 52.037 -0.189 0.000 0.633 185 A CB -0.774 18.102 19.000 -0.206 0.000 0.819 185 A HN 0.356 nan 8.150 nan 0.000 0.448 186 E N 0.136 120.267 120.200 -0.115 0.000 2.110 186 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 186 E C 2.222 178.774 176.600 -0.079 0.000 0.988 186 E CA 1.329 57.672 56.400 -0.095 0.000 0.804 186 E CB -0.320 29.336 29.700 -0.074 0.000 0.745 186 E HN 0.639 nan 8.360 nan 0.000 0.458 187 R N 0.689 121.150 120.500 -0.065 0.000 2.081 187 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 187 R C 2.601 178.872 176.300 -0.049 0.000 1.131 187 R CA 1.815 57.887 56.100 -0.047 0.000 0.960 187 R CB -0.417 29.864 30.300 -0.031 0.000 0.856 187 R HN 0.362 nan 8.270 nan 0.000 0.436 188 I N -3.925 116.608 120.570 -0.061 0.000 3.793 188 I HA 0.367 4.537 4.170 -0.000 0.000 0.315 188 I C 0.852 176.922 176.117 -0.079 0.000 1.275 188 I CA 0.695 61.965 61.300 -0.050 0.000 1.214 188 I CB 0.843 38.831 38.000 -0.021 0.000 1.018 188 I HN 0.286 nan 8.210 nan 0.000 0.439 189 G N 1.758 110.494 108.800 -0.107 0.000 2.163 189 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.213 189 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.213 189 G C 0.489 175.286 174.900 -0.170 0.000 0.991 189 G CA 0.276 45.305 45.100 -0.118 0.000 0.653 189 G HN 0.363 nan 8.290 nan 0.000 0.518 190 L N 0.643 121.726 121.223 -0.234 0.000 2.156 190 L HA 0.457 4.797 4.340 -0.000 0.000 0.208 190 L C 1.472 178.183 176.870 -0.264 0.000 1.095 190 L CA 2.039 56.672 54.840 -0.344 0.000 0.770 190 L CB 0.248 42.010 42.059 -0.495 0.000 0.914 190 L HN 0.780 nan 8.230 nan 0.000 0.439 191 V N -5.624 114.170 119.914 -0.198 0.000 3.001 191 V HA 0.489 4.609 4.120 -0.000 0.000 0.314 191 V C 1.025 177.046 176.094 -0.121 0.000 1.099 191 V CA -0.275 61.930 62.300 -0.158 0.000 0.989 191 V CB 1.295 33.028 31.823 -0.151 0.000 1.040 191 V HN 0.010 nan 8.190 nan 0.000 0.434 192 S N 2.391 118.030 115.700 -0.102 0.000 2.348 192 S HA 0.174 4.644 4.470 -0.000 0.000 0.221 192 S C 0.469 175.025 174.600 -0.073 0.000 1.033 192 S CA 1.291 59.441 58.200 -0.084 0.000 1.010 192 S CB -0.474 62.682 63.200 -0.073 0.000 0.891 192 S HN 0.604 nan 8.310 nan 0.000 0.442 193 L N -0.611 120.571 121.223 -0.068 0.000 2.376 193 L HA 0.539 4.879 4.340 -0.000 0.000 0.258 193 L C -1.204 175.633 176.870 -0.055 0.000 1.013 193 L CA -0.753 54.053 54.840 -0.056 0.000 0.822 193 L CB 2.234 44.266 42.059 -0.044 0.000 1.388 193 L HN 0.141 nan 8.230 nan 0.000 0.413 194 C N 2.992 122.264 119.300 -0.047 0.000 2.364 194 C HA 0.830 5.290 4.460 -0.000 0.000 0.324 194 C C -0.249 174.723 174.990 -0.029 0.000 1.234 194 C CA -0.353 58.640 59.018 -0.041 0.000 1.417 194 C CB 0.465 28.179 27.740 -0.043 0.000 2.101 194 C HN 0.582 nan 8.230 nan 0.000 0.466 195 V N 3.285 123.185 119.914 -0.023 0.000 3.126 195 V HA 0.670 4.790 4.120 -0.000 0.000 0.314 195 V C -0.478 175.608 176.094 -0.012 0.000 1.138 195 V CA -0.604 61.686 62.300 -0.016 0.000 1.034 195 V CB 1.548 33.363 31.823 -0.013 0.000 1.075 195 V HN 0.739 nan 8.190 nan 0.000 0.442 196 D N 1.788 122.183 120.400 -0.008 0.000 2.472 196 D HA 0.044 4.684 4.640 -0.000 0.000 0.237 196 D C 0.898 177.197 176.300 -0.001 0.000 1.141 196 D CA 0.352 54.349 54.000 -0.004 0.000 0.875 196 D CB 0.857 41.655 40.800 -0.003 0.000 1.192 196 D HN 0.699 nan 8.370 nan 0.000 0.450 197 D N 1.474 121.875 120.400 0.002 0.000 2.133 197 D HA -0.191 4.449 4.640 -0.000 0.000 0.192 197 D C 1.048 177.353 176.300 0.008 0.000 1.001 197 D CA 1.217 55.222 54.000 0.007 0.000 0.844 197 D CB 0.068 40.874 40.800 0.009 0.000 0.944 197 D HN 0.423 nan 8.370 nan 0.000 0.447 198 D N 0.605 121.008 120.400 0.006 0.000 2.265 198 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 198 D C 1.097 177.400 176.300 0.004 0.000 0.977 198 D CA 0.803 54.806 54.000 0.005 0.000 0.871 198 D CB -0.124 40.678 40.800 0.003 0.000 0.925 198 D HN 0.339 nan 8.370 nan 0.000 0.485 199 D N -0.534 119.867 120.400 0.003 0.000 2.369 199 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 199 D C 2.056 178.358 176.300 0.003 0.000 1.077 199 D CA -0.025 53.975 54.000 0.001 0.000 0.842 199 D CB 0.929 41.727 40.800 -0.003 0.000 0.947 199 D HN 0.045 nan 8.370 nan 0.000 0.509 200 V N 1.324 121.242 119.914 0.007 0.000 2.252 200 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 200 V C 2.437 178.541 176.094 0.016 0.000 1.056 200 V CA 1.294 63.601 62.300 0.012 0.000 1.022 200 V CB -0.295 31.541 31.823 0.022 0.000 0.641 200 V HN 0.198 nan 8.190 nan 0.000 0.445 201 L N 0.865 122.099 121.223 0.018 0.000 2.017 201 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 201 L C 2.759 179.634 176.870 0.009 0.000 1.073 201 L CA 2.598 57.448 54.840 0.017 0.000 0.745 201 L CB -1.012 41.054 42.059 0.013 0.000 0.894 201 L HN 0.593 nan 8.230 nan 0.000 0.432 202 S N -2.961 112.741 115.700 0.004 0.000 2.387 202 S HA -0.139 4.330 4.470 -0.000 0.000 0.226 202 S C 1.884 176.483 174.600 -0.001 0.000 1.026 202 S CA 1.292 59.492 58.200 -0.000 0.000 0.972 202 S CB -0.865 62.334 63.200 -0.002 0.000 0.814 202 S HN 0.449 nan 8.310 nan 0.000 0.477 203 T N 2.828 117.382 114.554 -0.001 0.000 2.708 203 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 203 T C 2.220 176.918 174.700 -0.003 0.000 1.037 203 T CA 1.521 63.618 62.100 -0.004 0.000 1.146 203 T CB -0.879 67.985 68.868 -0.007 0.000 0.865 203 T HN 0.639 nan 8.240 nan 0.000 0.435 204 A N 1.469 124.291 122.820 0.004 0.000 1.902 204 A HA 0.153 4.473 4.320 -0.000 0.000 0.217 204 A C 2.662 180.250 177.584 0.007 0.000 1.181 204 A CA 1.873 53.916 52.037 0.009 0.000 0.623 204 A CB -1.159 17.856 19.000 0.025 0.000 0.818 204 A HN 0.509 nan 8.150 nan 0.000 0.443 205 A N -0.421 122.402 122.820 0.004 0.000 1.877 205 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 205 A C 2.459 180.040 177.584 -0.004 0.000 1.186 205 A CA 2.031 54.068 52.037 -0.000 0.000 0.620 205 A CB -1.508 17.491 19.000 -0.003 0.000 0.822 205 A HN 0.766 nan 8.150 nan 0.000 0.443 206 G N 0.054 108.850 108.800 -0.006 0.000 2.446 206 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 206 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 206 G C 1.530 176.424 174.900 -0.010 0.000 1.168 206 G CA 1.266 46.361 45.100 -0.009 0.000 0.771 206 G HN 0.484 nan 8.290 nan 0.000 0.551 207 I N 1.410 121.975 120.570 -0.009 0.000 2.252 207 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 207 I C 3.296 179.407 176.117 -0.010 0.000 1.102 207 I CA 0.951 62.245 61.300 -0.012 0.000 1.385 207 I CB -0.231 37.761 38.000 -0.013 0.000 1.064 207 I HN 0.236 nan 8.210 nan 0.000 0.414 208 A N 0.930 123.747 122.820 -0.004 0.000 1.908 208 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 208 A C 2.441 180.021 177.584 -0.008 0.000 1.181 208 A CA 2.091 54.127 52.037 -0.002 0.000 0.627 208 A CB -1.523 17.479 19.000 0.004 0.000 0.818 208 A HN 0.472 nan 8.150 nan 0.000 0.445 209 G N -0.595 108.199 108.800 -0.010 0.000 2.421 209 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 209 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 209 G C 1.700 176.590 174.900 -0.016 0.000 1.171 209 G CA 1.095 46.188 45.100 -0.013 0.000 0.775 209 G HN 0.557 nan 8.290 nan 0.000 0.543 210 K N -0.193 120.198 120.400 -0.016 0.000 2.032 210 K HA 0.034 4.354 4.320 -0.000 0.000 0.209 210 K C 2.568 179.154 176.600 -0.023 0.000 1.048 210 K CA 0.936 57.212 56.287 -0.020 0.000 0.927 210 K CB -0.342 32.146 32.500 -0.019 0.000 0.712 210 K HN 0.256 nan 8.250 nan 0.000 0.441 211 L N 0.405 121.615 121.223 -0.021 0.000 2.042 211 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 211 L C 2.548 179.402 176.870 -0.026 0.000 1.076 211 L CA 1.217 56.043 54.840 -0.023 0.000 0.749 211 L CB -0.563 41.486 42.059 -0.017 0.000 0.893 211 L HN 0.228 nan 8.230 nan 0.000 0.432 212 A N -0.881 121.926 122.820 -0.021 0.000 2.019 212 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 212 A C 2.102 179.667 177.584 -0.032 0.000 1.164 212 A CA 1.421 53.444 52.037 -0.023 0.000 0.644 212 A CB -0.329 18.661 19.000 -0.016 0.000 0.805 212 A HN 0.360 nan 8.150 nan 0.000 0.449 213 Q N -0.307 119.474 119.800 -0.032 0.000 2.403 213 Q HA 0.230 4.570 4.340 -0.000 0.000 0.203 213 Q C 1.025 176.998 176.000 -0.045 0.000 0.932 213 Q CA 0.468 56.250 55.803 -0.036 0.000 0.945 213 Q CB -0.027 28.693 28.738 -0.029 0.000 1.045 213 Q HN 0.617 nan 8.270 nan 0.000 0.511 214 G N -0.673 108.097 108.800 -0.049 0.000 2.543 214 G HA2 0.516 4.476 3.960 -0.000 0.000 0.290 214 G HA3 0.516 4.476 3.960 -0.000 0.000 0.290 214 G C -0.807 174.044 174.900 -0.082 0.000 1.310 214 G CA -0.309 44.757 45.100 -0.057 0.000 1.025 214 G HN 0.256 nan 8.290 nan 0.000 0.502 215 A N -0.523 122.244 122.820 -0.089 0.000 2.444 215 A HA 0.282 4.602 4.320 -0.000 0.000 0.273 215 A C 1.254 178.737 177.584 -0.167 0.000 1.136 215 A CA -0.025 51.936 52.037 -0.126 0.000 0.799 215 A CB 0.435 19.374 19.000 -0.102 0.000 1.081 215 A HN 0.778 nan 8.150 nan 0.000 0.509 216 Q N 1.426 121.084 119.800 -0.237 0.000 2.020 216 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 216 Q C 1.332 177.162 176.000 -0.283 0.000 0.982 216 Q CA 2.248 57.905 55.803 -0.244 0.000 0.838 216 Q CB -0.134 28.434 28.738 -0.284 0.000 0.899 216 Q HN 1.026 nan 8.270 nan 0.000 0.423 217 H N -0.790 117.971 119.070 -0.515 0.000 2.353 217 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 217 H C 2.079 176.962 175.328 -0.742 0.000 1.090 217 H CA 0.557 55.965 56.048 -1.068 0.000 1.327 217 H CB 0.032 28.855 29.762 -1.566 0.000 1.383 217 H HN 0.360 nan 8.280 nan 0.000 0.508 218 A N 1.113 123.782 122.820 -0.252 0.000 1.903 218 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 218 A C 2.368 179.935 177.584 -0.029 0.000 1.191 218 A CA 1.787 53.781 52.037 -0.072 0.000 0.638 218 A CB -0.727 18.239 19.000 -0.056 0.000 0.823 218 A HN 0.345 nan 8.150 nan 0.000 0.451 219 I N -1.105 119.423 120.570 -0.070 0.000 2.277 219 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 219 I C 2.818 178.934 176.117 -0.001 0.000 1.094 219 I CA 1.215 62.495 61.300 -0.033 0.000 1.393 219 I CB -0.376 37.595 38.000 -0.047 0.000 1.078 219 I HN 0.418 nan 8.210 nan 0.000 0.417 220 Q N -0.251 119.533 119.800 -0.027 0.000 2.119 220 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 220 Q C 2.053 178.181 176.000 0.214 0.000 0.972 220 Q CA 1.439 57.275 55.803 0.055 0.000 0.847 220 Q CB -0.132 28.627 28.738 0.036 0.000 0.903 220 Q HN 0.528 nan 8.270 nan 0.000 0.433 221 W N 0.463 121.770 121.300 0.012 0.000 2.476 221 W HA -0.004 4.656 4.660 -0.000 0.000 0.281 221 W C 2.181 178.683 176.519 -0.030 0.000 1.230 221 W CA 0.723 58.059 57.345 -0.014 0.000 1.287 221 W CB -0.979 28.478 29.460 -0.004 0.000 1.108 221 W HN 0.090 nan 8.180 nan 0.000 0.567 222 T N 0.405 115.073 114.554 0.190 0.000 2.708 222 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 222 T C 1.904 176.619 174.700 0.026 0.000 1.037 222 T CA 1.930 64.081 62.100 0.086 0.000 1.146 222 T CB -0.185 68.713 68.868 0.051 0.000 0.865 222 T HN 0.117 nan 8.240 nan 0.000 0.435 223 K N 1.182 121.593 120.400 0.018 0.000 2.057 223 K HA -0.136 4.183 4.320 -0.000 0.000 0.207 223 K C 2.482 179.046 176.600 -0.060 0.000 1.049 223 K CA 1.344 57.614 56.287 -0.029 0.000 0.931 223 K CB -0.139 32.351 32.500 -0.017 0.000 0.714 223 K HN 0.188 nan 8.250 nan 0.000 0.440 224 R N 0.519 121.000 120.500 -0.033 0.000 2.083 224 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 224 R C 2.168 178.261 176.300 -0.345 0.000 1.137 224 R CA 2.114 58.136 56.100 -0.131 0.000 0.951 224 R CB -0.302 29.971 30.300 -0.044 0.000 0.851 224 R HN 0.121 nan 8.270 nan 0.000 0.434 225 S N 0.909 116.481 115.700 -0.213 0.000 2.359 225 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 225 S C 1.872 176.438 174.600 -0.058 0.000 1.035 225 S CA 1.505 59.599 58.200 -0.177 0.000 1.018 225 S CB -0.268 62.937 63.200 0.008 0.000 0.876 225 S HN 0.297 nan 8.310 nan 0.000 0.448 226 L N 1.608 122.812 121.223 -0.031 0.000 2.042 226 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 226 L C 2.129 178.980 176.870 -0.031 0.000 1.076 226 L CA 0.966 55.795 54.840 -0.019 0.000 0.749 226 L CB -0.690 41.278 42.059 -0.153 0.000 0.893 226 L HN 0.253 nan 8.230 nan 0.000 0.432 227 N N -0.954 117.666 118.700 -0.134 0.000 2.364 227 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 227 N C 1.708 177.240 175.510 0.038 0.000 1.022 227 N CA 0.783 53.763 53.050 -0.116 0.000 0.883 227 N CB -0.319 38.108 38.487 -0.100 0.000 0.965 227 N HN 0.361 nan 8.380 nan 0.000 0.438 228 H N -1.129 117.992 119.070 0.085 0.000 2.426 228 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 228 H C 1.434 176.807 175.328 0.075 0.000 1.107 228 H CA 0.963 57.045 56.048 0.055 0.000 1.298 228 H CB -0.479 29.277 29.762 -0.009 0.000 1.377 228 H HN 0.399 nan 8.280 nan 0.000 0.519 229 W N 0.084 121.411 121.300 0.045 0.000 2.374 229 W HA -0.174 4.486 4.660 -0.000 0.000 0.288 229 W C 2.126 178.726 176.519 0.135 0.000 1.218 229 W CA 0.831 58.190 57.345 0.024 0.000 1.245 229 W CB -0.653 28.751 29.460 -0.092 0.000 1.126 229 W HN 0.175 nan 8.180 nan 0.000 0.545 230 Y N -0.210 120.240 120.300 0.250 0.000 2.206 230 Y HA -0.040 4.510 4.550 -0.000 0.000 0.292 230 Y C 2.372 178.331 175.900 0.099 0.000 1.123 230 Y CA 0.667 58.843 58.100 0.127 0.000 1.142 230 Y CB -1.360 37.127 38.460 0.045 0.000 1.006 230 Y HN -0.089 nan 8.280 nan 0.000 0.518 231 R N 0.059 120.718 120.500 0.265 0.000 2.117 231 R HA -0.222 4.118 4.340 -0.000 0.000 0.243 231 R C 2.304 178.697 176.300 0.155 0.000 1.143 231 R CA 1.795 58.009 56.100 0.189 0.000 0.968 231 R CB -0.553 29.862 30.300 0.191 0.000 0.863 231 R HN 0.381 nan 8.270 nan 0.000 0.444 232 M N -0.104 119.574 119.600 0.130 0.000 2.460 232 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 232 M C 0.721 177.081 176.300 0.101 0.000 1.071 232 M CA 1.422 56.763 55.300 0.069 0.000 1.096 232 M CB 0.297 32.892 32.600 -0.008 0.000 1.408 232 M HN 0.038 nan 8.290 nan 0.000 0.463 233 M N -0.123 119.570 119.600 0.156 0.000 2.383 233 M HA 0.234 4.714 4.480 -0.000 0.000 0.247 233 M C 1.852 178.270 176.300 0.196 0.000 1.117 233 M CA 0.296 55.693 55.300 0.162 0.000 0.995 233 M CB -1.359 31.351 32.600 0.183 0.000 1.480 233 M HN 0.337 nan 8.290 nan 0.000 0.485 234 G N 2.565 111.486 108.800 0.202 0.000 2.513 234 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 234 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 234 G C -1.015 174.023 174.900 0.230 0.000 1.160 234 G CA 0.783 46.044 45.100 0.269 0.000 0.767 234 G HN 0.338 nan 8.290 nan 0.000 0.571 235 P HA 0.064 nan 4.420 nan 0.000 0.222 235 P C 1.934 179.273 177.300 0.065 0.000 1.153 235 P CA 1.194 64.342 63.100 0.080 0.000 0.798 235 P CB -0.015 31.717 31.700 0.054 0.000 0.796 236 T N -0.539 114.072 114.554 0.096 0.000 2.777 236 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 236 T C 1.395 176.152 174.700 0.095 0.000 1.040 236 T CA 1.024 63.173 62.100 0.082 0.000 1.141 236 T CB -0.905 68.021 68.868 0.097 0.000 0.868 236 T HN 0.047 nan 8.240 nan 0.000 0.444 237 F N 2.350 122.316 119.950 0.025 0.000 2.075 237 F HA -0.050 4.477 4.527 -0.000 0.000 0.297 237 F C 2.167 177.984 175.800 0.028 0.000 1.113 237 F CA 1.347 59.358 58.000 0.018 0.000 1.218 237 F CB -0.531 38.486 39.000 0.029 0.000 0.984 237 F HN 0.162 nan 8.300 nan 0.000 0.472 238 E N -0.300 119.681 120.200 -0.365 0.000 2.118 238 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 238 E C 2.109 178.568 176.600 -0.235 0.000 0.992 238 E CA 1.764 57.925 56.400 -0.397 0.000 0.804 238 E CB -0.440 29.163 29.700 -0.162 0.000 0.741 238 E HN 0.426 nan 8.360 nan 0.000 0.458 239 T N 0.821 115.300 114.554 -0.126 0.000 2.665 239 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 239 T C 2.228 176.869 174.700 -0.098 0.000 1.035 239 T CA 1.754 63.807 62.100 -0.079 0.000 1.151 239 T CB -0.333 68.513 68.868 -0.037 0.000 0.862 239 T HN 0.306 nan 8.240 nan 0.000 0.438 240 S N 1.144 116.765 115.700 -0.130 0.000 2.383 240 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 240 S C 2.180 176.706 174.600 -0.123 0.000 1.026 240 S CA 0.989 59.119 58.200 -0.117 0.000 0.981 240 S CB -0.916 62.230 63.200 -0.091 0.000 0.818 240 S HN 0.296 nan 8.310 nan 0.000 0.472 241 V N 2.634 122.409 119.914 -0.232 0.000 2.255 241 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 241 V C 2.991 179.150 176.094 0.109 0.000 1.051 241 V CA 2.025 64.273 62.300 -0.085 0.000 1.018 241 V CB -1.798 29.836 31.823 -0.314 0.000 0.641 241 V HN 0.660 nan 8.190 nan 0.000 0.445 242 G N -0.245 108.554 108.800 -0.002 0.000 2.476 242 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.218 242 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.218 242 G C 1.574 176.523 174.900 0.082 0.000 1.164 242 G CA 1.235 46.364 45.100 0.049 0.000 0.768 242 G HN 0.482 nan 8.290 nan 0.000 0.560 243 L N 0.042 121.278 121.223 0.022 0.000 2.093 243 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 243 L C 2.720 179.584 176.870 -0.011 0.000 1.085 243 L CA 1.326 56.167 54.840 0.001 0.000 0.755 243 L CB -0.406 41.633 42.059 -0.034 0.000 0.904 243 L HN 0.379 nan 8.230 nan 0.000 0.435 244 E N 0.631 120.819 120.200 -0.020 0.000 2.023 244 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 244 E C 2.161 178.729 176.600 -0.053 0.000 1.003 244 E CA 1.674 58.009 56.400 -0.108 0.000 0.809 244 E CB -0.151 29.455 29.700 -0.155 0.000 0.755 244 E HN 0.363 nan 8.360 nan 0.000 0.449 245 F N 0.711 120.761 119.950 0.166 0.000 2.293 245 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 245 F C 2.180 178.091 175.800 0.185 0.000 1.086 245 F CA 0.653 58.801 58.000 0.247 0.000 1.375 245 F CB -0.091 38.974 39.000 0.109 0.000 1.045 245 F HN 0.076 nan 8.300 nan 0.000 0.516 246 L N -0.420 120.937 121.223 0.223 0.000 2.046 246 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 246 L C 2.606 179.532 176.870 0.094 0.000 1.077 246 L CA 1.630 56.555 54.840 0.141 0.000 0.747 246 L CB -0.740 41.369 42.059 0.084 0.000 0.896 246 L HN 0.214 nan 8.230 nan 0.000 0.432 247 S N -1.106 114.606 115.700 0.021 0.000 2.481 247 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 247 S C 1.743 176.284 174.600 -0.097 0.000 0.996 247 S CA 0.452 58.610 58.200 -0.071 0.000 0.942 247 S CB -0.624 62.477 63.200 -0.166 0.000 0.768 247 S HN 0.253 nan 8.310 nan 0.000 0.520 248 F N 2.389 122.308 119.950 -0.053 0.000 2.451 248 F HA 0.134 4.661 4.527 -0.000 0.000 0.299 248 F C 2.397 178.196 175.800 -0.002 0.000 1.101 248 F CA 0.694 58.666 58.000 -0.048 0.000 1.436 248 F CB -0.251 38.705 39.000 -0.073 0.000 1.074 248 F HN 0.208 nan 8.300 nan 0.000 0.553 249 S N -0.788 115.019 115.700 0.178 0.000 2.575 249 S HA 0.192 4.662 4.470 -0.000 0.000 0.215 249 S C 1.219 175.860 174.600 0.068 0.000 0.966 249 S CA 0.201 58.475 58.200 0.124 0.000 0.911 249 S CB -0.447 62.824 63.200 0.118 0.000 0.780 249 S HN 0.285 nan 8.310 nan 0.000 0.514 250 G N 2.280 111.102 108.800 0.036 0.000 2.580 250 G HA2 0.357 4.317 3.960 -0.000 0.000 0.278 250 G HA3 0.357 4.317 3.960 -0.000 0.000 0.278 250 G C -1.502 173.399 174.900 0.001 0.000 1.212 250 G CA -1.024 44.078 45.100 0.004 0.000 0.939 250 G HN 0.102 nan 8.290 nan 0.000 0.513 251 P HA 0.045 nan 4.420 nan 0.000 0.231 251 P C 0.509 177.798 177.300 -0.019 0.000 1.168 251 P CA 0.612 63.708 63.100 -0.007 0.000 0.779 251 P CB 0.515 32.210 31.700 -0.008 0.000 0.844 252 D N -0.093 120.284 120.400 -0.038 0.000 2.137 252 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 252 D C 1.914 178.176 176.300 -0.063 0.000 0.970 252 D CA 0.728 54.696 54.000 -0.054 0.000 0.837 252 D CB -0.736 40.019 40.800 -0.074 0.000 0.981 252 D HN -0.050 nan 8.370 nan 0.000 0.475 253 V N 1.233 121.099 119.914 -0.081 0.000 3.078 253 V HA -0.167 3.953 4.120 -0.000 0.000 0.265 253 V C 1.941 178.030 176.094 -0.008 0.000 1.122 253 V CA 1.190 63.443 62.300 -0.079 0.000 1.141 253 V CB -0.109 31.626 31.823 -0.146 0.000 0.735 253 V HN 0.088 nan 8.190 nan 0.000 0.498 254 Q N 0.478 120.280 119.800 0.003 0.000 1.993 254 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 254 Q C 2.413 178.416 176.000 0.005 0.000 0.984 254 Q CA 2.610 58.421 55.803 0.015 0.000 0.837 254 Q CB -1.017 27.729 28.738 0.013 0.000 0.902 254 Q HN 0.862 nan 8.270 nan 0.000 0.423 255 E N 0.937 121.133 120.200 -0.007 0.000 2.058 255 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 255 E C 2.194 178.786 176.600 -0.014 0.000 0.997 255 E CA 1.550 57.944 56.400 -0.010 0.000 0.801 255 E CB -1.508 28.182 29.700 -0.016 0.000 0.746 255 E HN 0.561 nan 8.360 nan 0.000 0.450 256 G N 0.263 109.047 108.800 -0.026 0.000 2.513 256 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 256 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 256 G C 1.767 176.657 174.900 -0.017 0.000 1.160 256 G CA 1.447 46.527 45.100 -0.034 0.000 0.767 256 G HN 0.466 nan 8.290 nan 0.000 0.571 257 L N 1.368 122.591 121.223 0.001 0.000 1.973 257 L HA 0.179 4.519 4.340 -0.000 0.000 0.208 257 L C 3.220 180.097 176.870 0.011 0.000 1.073 257 L CA 2.307 57.157 54.840 0.017 0.000 0.746 257 L CB -1.108 40.975 42.059 0.041 0.000 0.891 257 L HN 0.280 nan 8.230 nan 0.000 0.433 258 A N -0.470 122.356 122.820 0.010 0.000 2.023 258 A HA -0.330 3.990 4.320 -0.000 0.000 0.223 258 A C 2.400 179.986 177.584 0.004 0.000 1.180 258 A CA 2.564 54.605 52.037 0.007 0.000 0.659 258 A CB -1.349 17.654 19.000 0.006 0.000 0.817 258 A HN 0.671 nan 8.150 nan 0.000 0.466 259 A N -1.115 121.704 122.820 -0.000 0.000 1.835 259 A HA 0.204 4.524 4.320 -0.000 0.000 0.215 259 A C 1.627 179.211 177.584 0.001 0.000 1.199 259 A CA 1.977 54.012 52.037 -0.002 0.000 0.615 259 A CB -1.496 17.499 19.000 -0.008 0.000 0.838 259 A HN 1.199 nan 8.150 nan 0.000 0.444 260 H N 0.000 119.070 119.070 0.001 0.000 2.539 260 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 260 H CA 0.000 56.050 56.048 0.004 0.000 1.023 260 H CB 0.000 29.763 29.762 0.002 0.000 1.292 260 H HN 0.000 nan 8.280 nan 0.000 0.496