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 2xzj_1_B DATA FIRST_RESID 23 DATA SEQUENCE DPAKSAAPYH DEFPLFRSAN MASPDKLSTG IGFHSFRIPA VVRTTTGRIL DATA SEQUENCE AFAEGRRHTN QDFGDINLVY KRTKTTANNG ASPSDWEPLR EVVGSGAGTW DATA SEQUENCE GNPTPVVDDD NTIYLFLSWN GATYSQNGKD VLPDGTVTKK IDSTWEGRRH DATA SEQUENCE LYLTESRDDG NTWSKPVDLT KELTPDGWAW DAVGPGNGIR LTTGELVIPA DATA SEQUENCE MGRNIIGRGA PGNRTWSVQR LSGAGAEGTI VQTPDGKLYR NDRPSQKGYR DATA SEQUENCE MVARGTLEGF GAFAPDAGLP DPACQGSVLR YNSDAPARTI FLNSASGTSR DATA SEQUENCE RAMRVRISYD ADAKKFNYGR KLEDAKVSGA GHEGGYSSMT KTGDYKIGAL DATA SEQUENCE VESDFFNDGT GKNSYRAIIW RRFNLSWILN GPNN 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.327 176.300 0.045 0.000 2.045 23 D CA 0.000 54.012 54.000 0.020 0.000 0.868 23 D CB 0.000 40.870 40.800 0.117 0.000 0.688 24 P HA -0.048 nan 4.420 nan 0.000 0.219 24 P C 1.086 178.424 177.300 0.063 0.000 1.146 24 P CA 0.631 63.760 63.100 0.047 0.000 0.808 24 P CB 0.225 31.954 31.700 0.047 0.000 0.779 25 A N 0.366 123.239 122.820 0.088 0.000 2.066 25 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 25 A C 2.334 179.975 177.584 0.096 0.000 1.157 25 A CA 1.261 53.358 52.037 0.100 0.000 0.670 25 A CB -0.955 18.118 19.000 0.121 0.000 0.804 25 A HN 0.159 nan 8.150 nan 0.000 0.453 26 K N 0.639 121.088 120.400 0.082 0.000 2.147 26 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 26 K C 2.039 178.678 176.600 0.066 0.000 1.049 26 K CA 1.634 57.964 56.287 0.072 0.000 0.936 26 K CB -0.136 32.395 32.500 0.052 0.000 0.722 26 K HN 0.613 nan 8.250 nan 0.000 0.446 27 S N -0.218 115.517 115.700 0.058 0.000 2.522 27 S HA 0.140 4.610 4.470 -0.000 0.000 0.227 27 S C 0.716 175.354 174.600 0.064 0.000 0.986 27 S CA 0.019 58.250 58.200 0.052 0.000 0.929 27 S CB -0.071 63.152 63.200 0.038 0.000 0.769 27 S HN 0.309 nan 8.310 nan 0.000 0.529 28 A N 1.653 124.521 122.820 0.079 0.000 2.466 28 A HA 0.650 4.970 4.320 -0.000 0.000 0.238 28 A C 0.741 178.394 177.584 0.115 0.000 1.074 28 A CA -0.032 52.061 52.037 0.093 0.000 0.774 28 A CB -0.436 18.627 19.000 0.106 0.000 1.015 28 A HN 0.974 nan 8.150 nan 0.000 0.498 29 A N 3.409 126.300 122.820 0.119 0.000 2.548 29 A HA 0.476 4.796 4.320 -0.000 0.000 0.247 29 A C -2.208 175.502 177.584 0.211 0.000 1.067 29 A CA -0.834 51.289 52.037 0.144 0.000 0.757 29 A CB -0.766 18.314 19.000 0.134 0.000 0.996 29 A HN 0.614 nan 8.150 nan 0.000 0.504 30 P HA 0.137 nan 4.420 nan 0.000 0.265 30 P C -0.961 176.582 177.300 0.405 0.000 1.193 30 P CA 0.674 63.988 63.100 0.356 0.000 0.765 30 P CB 0.136 32.050 31.700 0.357 0.000 0.823 31 Y N 3.865 124.343 120.300 0.296 0.000 2.391 31 Y HA 0.541 5.091 4.550 -0.000 0.000 0.341 31 Y C -0.553 175.406 175.900 0.098 0.000 0.965 31 Y CA -0.740 57.452 58.100 0.153 0.000 1.067 31 Y CB 1.342 39.867 38.460 0.108 0.000 1.199 31 Y HN 0.612 nan 8.280 nan 0.000 0.450 32 H N 2.153 120.783 119.070 -0.734 0.000 2.996 32 H HA 0.667 5.223 4.556 -0.000 0.000 0.368 32 H C -2.212 172.638 175.328 -0.796 0.000 1.185 32 H CA -1.045 54.525 56.048 -0.797 0.000 1.160 32 H CB 2.212 31.360 29.762 -1.023 0.000 1.820 32 H HN 0.478 nan 8.280 nan 0.000 0.547 33 D N 1.759 121.858 120.400 -0.502 0.000 2.936 33 D HA 0.241 4.881 4.640 -0.000 0.000 0.238 33 D C -1.312 174.874 176.300 -0.190 0.000 1.248 33 D CA -0.512 53.302 54.000 -0.309 0.000 0.903 33 D CB 1.805 42.507 40.800 -0.163 0.000 1.544 33 D HN 0.767 nan 8.370 nan 0.000 0.543 34 E N 2.301 122.469 120.200 -0.053 0.000 2.335 34 E HA 0.555 4.905 4.350 -0.000 0.000 0.280 34 E C -1.381 175.269 176.600 0.083 0.000 0.918 34 E CA -0.856 55.471 56.400 -0.123 0.000 0.765 34 E CB 1.207 30.849 29.700 -0.097 0.000 1.218 34 E HN 0.324 nan 8.360 nan 0.000 0.425 35 F N -1.884 118.097 119.950 0.052 0.000 2.719 35 F HA 0.643 5.170 4.527 -0.000 0.000 0.309 35 F C -3.086 172.740 175.800 0.044 0.000 1.138 35 F CA -2.567 55.464 58.000 0.051 0.000 0.943 35 F CB 0.832 39.871 39.000 0.064 0.000 1.304 35 F HN 0.038 nan 8.300 nan 0.000 0.445 36 P HA 0.174 nan 4.420 nan 0.000 0.267 36 P C 0.044 177.417 177.300 0.121 0.000 1.205 36 P CA 0.034 63.218 63.100 0.139 0.000 0.765 36 P CB 1.128 32.903 31.700 0.125 0.000 0.828 37 L N 3.513 124.704 121.223 -0.052 0.000 2.500 37 L HA 0.412 4.752 4.340 -0.000 0.000 0.219 37 L C -0.166 176.288 176.870 -0.694 0.000 1.057 37 L CA 0.990 55.595 54.840 -0.391 0.000 0.854 37 L CB 0.027 41.725 42.059 -0.601 0.000 1.078 37 L HN 0.134 nan 8.230 nan 0.000 0.480 38 F N 1.197 120.956 119.950 -0.318 0.000 2.430 38 F HA 0.486 5.013 4.527 -0.000 0.000 0.362 38 F C 0.070 175.697 175.800 -0.287 0.000 1.103 38 F CA -0.624 57.030 58.000 -0.577 0.000 1.045 38 F CB 0.843 39.408 39.000 -0.725 0.000 1.276 38 F HN -0.265 nan 8.300 nan 0.000 0.444 39 R N 1.941 122.385 120.500 -0.092 0.000 2.207 39 R HA 0.418 4.758 4.340 -0.000 0.000 0.334 39 R C 0.136 176.663 176.300 0.377 0.000 1.013 39 R CA -0.517 55.671 56.100 0.146 0.000 0.858 39 R CB 1.073 31.410 30.300 0.061 0.000 1.094 39 R HN 0.652 nan 8.270 nan 0.000 0.457 40 S N 1.686 117.640 115.700 0.423 0.000 2.589 40 S HA 0.100 4.570 4.470 -0.000 0.000 0.265 40 S C 1.505 176.171 174.600 0.110 0.000 1.342 40 S CA -0.308 58.115 58.200 0.372 0.000 1.005 40 S CB 1.302 64.691 63.200 0.315 0.000 0.909 40 S HN 0.698 nan 8.310 nan 0.000 0.555 41 A N 1.726 124.586 122.820 0.067 0.000 2.084 41 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 41 A C 2.066 179.484 177.584 -0.277 0.000 1.161 41 A CA 1.675 53.695 52.037 -0.028 0.000 0.653 41 A CB -1.075 17.976 19.000 0.084 0.000 0.802 41 A HN 0.950 nan 8.150 nan 0.000 0.457 42 N N -0.590 117.700 118.700 -0.684 0.000 2.446 42 N HA 0.009 4.749 4.740 -0.000 0.000 0.179 42 N C 0.616 175.814 175.510 -0.521 0.000 1.054 42 N CA 0.270 52.794 53.050 -0.875 0.000 0.905 42 N CB -0.390 37.137 38.487 -1.600 0.000 0.973 42 N HN 0.504 nan 8.380 nan 0.000 0.448 43 M N 1.003 120.386 119.600 -0.363 0.000 2.250 43 M HA 0.375 4.855 4.480 -0.000 0.000 0.344 43 M C 0.426 176.662 176.300 -0.107 0.000 1.150 43 M CA -0.655 54.533 55.300 -0.186 0.000 1.147 43 M CB 1.248 33.824 32.600 -0.040 0.000 1.498 43 M HN 0.012 nan 8.290 nan 0.000 0.461 44 A N 1.641 124.419 122.820 -0.069 0.000 2.498 44 A HA 0.265 4.585 4.320 -0.000 0.000 0.239 44 A C 0.731 178.300 177.584 -0.025 0.000 1.068 44 A CA -0.086 51.924 52.037 -0.045 0.000 0.766 44 A CB -0.200 18.781 19.000 -0.032 0.000 1.003 44 A HN 0.970 nan 8.150 nan 0.000 0.497 45 S N 1.064 116.751 115.700 -0.022 0.000 3.628 45 S HA -0.110 4.360 4.470 -0.000 0.000 0.373 45 S C -1.932 172.669 174.600 0.002 0.000 0.968 45 S CA 0.660 58.852 58.200 -0.013 0.000 1.215 45 S CB -1.929 61.260 63.200 -0.020 0.000 0.912 45 S HN 0.875 nan 8.310 nan 0.000 0.495 46 P HA 0.154 nan 4.420 nan 0.000 0.269 46 P C -0.277 177.087 177.300 0.106 0.000 1.209 46 P CA 0.007 63.151 63.100 0.073 0.000 0.776 46 P CB 0.536 32.277 31.700 0.069 0.000 0.876 47 D N 2.772 123.273 120.400 0.168 0.000 2.371 47 D HA 0.131 4.771 4.640 -0.000 0.000 0.256 47 D C 0.225 176.724 176.300 0.332 0.000 1.193 47 D CA 0.675 54.763 54.000 0.145 0.000 0.881 47 D CB 0.790 41.545 40.800 -0.075 0.000 1.143 47 D HN 0.268 nan 8.370 nan 0.000 0.473 48 K N 1.804 122.328 120.400 0.207 0.000 2.443 48 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 48 K C -0.146 176.561 176.600 0.178 0.000 0.972 48 K CA -0.831 55.581 56.287 0.209 0.000 0.833 48 K CB 1.977 34.530 32.500 0.089 0.000 1.317 48 K HN 0.183 nan 8.250 nan 0.000 0.441 49 L N 0.969 122.306 121.223 0.190 0.000 2.472 49 L HA 0.052 4.392 4.340 -0.000 0.000 0.260 49 L C 1.774 178.680 176.870 0.060 0.000 1.209 49 L CA -0.029 54.889 54.840 0.130 0.000 0.817 49 L CB 0.723 42.875 42.059 0.155 0.000 1.106 49 L HN 0.871 nan 8.230 nan 0.000 0.479 50 S N -1.577 114.147 115.700 0.039 0.000 2.440 50 S HA -0.188 4.282 4.470 -0.000 0.000 0.238 50 S C 1.555 176.167 174.600 0.019 0.000 1.010 50 S CA 1.353 59.566 58.200 0.021 0.000 0.972 50 S CB -0.895 62.313 63.200 0.015 0.000 0.774 50 S HN 0.899 nan 8.310 nan 0.000 0.501 51 T N -2.665 111.904 114.554 0.024 0.000 3.118 51 T HA 0.441 4.791 4.350 -0.000 0.000 0.260 51 T C 1.682 176.383 174.700 0.002 0.000 1.139 51 T CA 0.737 62.846 62.100 0.015 0.000 1.085 51 T CB -0.463 68.417 68.868 0.019 0.000 0.934 51 T HN 1.196 nan 8.240 nan 0.000 0.518 52 G N 1.368 110.169 108.800 0.002 0.000 2.175 52 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 52 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 52 G C 0.078 174.953 174.900 -0.041 0.000 0.982 52 G CA -0.096 44.998 45.100 -0.010 0.000 0.641 52 G HN 0.649 nan 8.290 nan 0.000 0.527 53 I N 2.090 122.620 120.570 -0.067 0.000 2.587 53 I HA 0.426 4.596 4.170 -0.000 0.000 0.284 53 I C 1.336 177.272 176.117 -0.302 0.000 1.134 53 I CA 0.811 61.999 61.300 -0.187 0.000 1.410 53 I CB 0.659 38.543 38.000 -0.193 0.000 1.392 53 I HN 0.210 nan 8.210 nan 0.000 0.545 54 G N 5.852 114.413 108.800 -0.398 0.000 2.932 54 G HA2 0.787 4.747 3.960 -0.000 0.000 0.283 54 G HA3 0.787 4.747 3.960 -0.000 0.000 0.283 54 G C -1.303 173.148 174.900 -0.749 0.000 1.336 54 G CA -0.455 44.448 45.100 -0.328 0.000 1.056 54 G HN 0.387 nan 8.290 nan 0.000 0.522 55 F N -1.350 118.560 119.950 -0.067 0.000 2.581 55 F HA 0.354 4.881 4.527 -0.000 0.000 0.311 55 F C 1.052 176.751 175.800 -0.169 0.000 1.113 55 F CA -0.845 57.006 58.000 -0.248 0.000 0.935 55 F CB 1.985 40.606 39.000 -0.631 0.000 1.232 55 F HN 0.627 nan 8.300 nan 0.000 0.445 56 H N 1.027 120.086 119.070 -0.018 0.000 2.319 56 H HA 0.014 4.570 4.556 -0.000 0.000 0.299 56 H C -0.260 175.099 175.328 0.051 0.000 1.092 56 H CA 1.795 57.872 56.048 0.047 0.000 1.302 56 H CB 0.501 30.215 29.762 -0.081 0.000 1.373 56 H HN 0.443 nan 8.280 nan 0.000 0.497 57 S N -1.017 114.709 115.700 0.043 0.000 2.546 57 S HA 0.441 4.910 4.470 -0.000 0.000 0.274 57 S C -1.529 172.854 174.600 -0.362 0.000 1.121 57 S CA -0.664 57.541 58.200 0.008 0.000 0.887 57 S CB 1.901 65.197 63.200 0.160 0.000 1.094 57 S HN 0.170 nan 8.310 nan 0.000 0.474 58 F N 1.754 121.748 119.950 0.074 0.000 2.467 58 F HA 0.629 5.156 4.527 -0.000 0.000 0.336 58 F C 0.730 176.472 175.800 -0.097 0.000 1.123 58 F CA -0.553 57.410 58.000 -0.062 0.000 0.964 58 F CB 1.385 40.359 39.000 -0.043 0.000 1.136 58 F HN 0.213 nan 8.300 nan 0.000 0.447 59 R N 2.552 123.041 120.500 -0.019 0.000 2.855 59 R HA 0.634 4.974 4.340 -0.000 0.000 0.266 59 R C -1.065 175.159 176.300 -0.127 0.000 1.034 59 R CA -1.082 54.962 56.100 -0.094 0.000 0.944 59 R CB 2.186 32.395 30.300 -0.153 0.000 1.219 59 R HN 0.570 nan 8.270 nan 0.000 0.474 60 I N -0.272 120.212 120.570 -0.144 0.000 6.738 60 I HA -0.139 4.031 4.170 -0.000 0.000 0.126 60 I C -2.383 173.747 176.117 0.023 0.000 1.829 60 I CA -0.272 61.013 61.300 -0.025 0.000 2.040 60 I CB -2.253 35.727 38.000 -0.034 0.000 3.535 60 I HN 0.481 nan 8.210 nan 0.000 0.170 61 P HA 0.530 nan 4.420 nan 0.000 0.274 61 P C -0.268 177.098 177.300 0.110 0.000 1.237 61 P CA -0.015 63.093 63.100 0.014 0.000 0.793 61 P CB 2.054 33.775 31.700 0.034 0.000 0.977 62 A N 1.351 124.270 122.820 0.165 0.000 2.520 62 A HA 0.627 4.947 4.320 -0.000 0.000 0.298 62 A C -1.578 176.225 177.584 0.365 0.000 1.051 62 A CA -0.715 51.468 52.037 0.242 0.000 0.690 62 A CB 1.848 20.970 19.000 0.202 0.000 1.281 62 A HN 0.395 nan 8.150 nan 0.000 0.402 63 V N 2.701 122.814 119.914 0.333 0.000 2.733 63 V HA 0.769 4.888 4.120 -0.000 0.000 0.306 63 V C -1.143 175.145 176.094 0.323 0.000 1.084 63 V CA -0.165 62.339 62.300 0.341 0.000 0.905 63 V CB 1.986 34.014 31.823 0.342 0.000 1.010 63 V HN 1.794 nan 8.190 nan 0.000 0.424 64 V N 3.882 123.993 119.914 0.327 0.000 2.841 64 V HA 0.709 4.829 4.120 -0.000 0.000 0.310 64 V C -0.555 175.661 176.094 0.203 0.000 1.090 64 V CA -1.029 61.432 62.300 0.268 0.000 0.930 64 V CB 1.861 33.864 31.823 0.300 0.000 1.014 64 V HN 0.999 nan 8.190 nan 0.000 0.425 65 R N 2.327 122.917 120.500 0.150 0.000 2.297 65 R HA 0.576 4.916 4.340 -0.000 0.000 0.308 65 R C 0.451 176.797 176.300 0.076 0.000 1.029 65 R CA 0.307 56.461 56.100 0.089 0.000 0.929 65 R CB 1.473 31.803 30.300 0.050 0.000 1.046 65 R HN 1.137 nan 8.270 nan 0.000 0.461 66 T N -0.094 114.493 114.554 0.055 0.000 2.770 66 T HA 0.003 4.353 4.350 -0.000 0.000 0.281 66 T C 1.588 176.298 174.700 0.015 0.000 0.981 66 T CA 0.067 62.194 62.100 0.044 0.000 0.955 66 T CB 1.108 69.992 68.868 0.027 0.000 1.060 66 T HN 0.699 nan 8.240 nan 0.000 0.531 67 T N -2.188 112.371 114.554 0.009 0.000 3.007 67 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 67 T C 1.881 176.573 174.700 -0.014 0.000 1.107 67 T CA 1.504 63.603 62.100 -0.002 0.000 1.118 67 T CB -1.348 67.520 68.868 -0.001 0.000 0.889 67 T HN 0.878 nan 8.240 nan 0.000 0.506 68 T N -2.537 112.005 114.554 -0.020 0.000 3.043 68 T HA 0.444 4.794 4.350 -0.000 0.000 0.263 68 T C 2.003 176.683 174.700 -0.033 0.000 1.094 68 T CA 0.796 62.879 62.100 -0.028 0.000 1.127 68 T CB -0.394 68.453 68.868 -0.035 0.000 0.905 68 T HN 0.934 nan 8.240 nan 0.000 0.490 69 G N 1.324 110.104 108.800 -0.035 0.000 2.213 69 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.226 69 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.226 69 G C 0.189 175.053 174.900 -0.061 0.000 0.992 69 G CA -0.071 45.002 45.100 -0.046 0.000 0.632 69 G HN 0.773 nan 8.290 nan 0.000 0.511 70 R N 0.704 121.167 120.500 -0.062 0.000 2.623 70 R HA 0.481 4.821 4.340 -0.000 0.000 0.271 70 R C 0.282 176.538 176.300 -0.073 0.000 1.043 70 R CA 0.061 56.106 56.100 -0.092 0.000 1.083 70 R CB 0.063 30.321 30.300 -0.070 0.000 0.974 70 R HN 0.328 nan 8.270 nan 0.000 0.436 71 I N 5.848 126.328 120.570 -0.150 0.000 2.377 71 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 71 I C -0.381 175.720 176.117 -0.027 0.000 0.987 71 I CA -0.722 60.525 61.300 -0.088 0.000 1.185 71 I CB 1.485 39.392 38.000 -0.156 0.000 1.341 71 I HN 0.391 nan 8.210 nan 0.000 0.455 72 L N 5.964 127.231 121.223 0.073 0.000 2.305 72 L HA 0.730 5.070 4.340 -0.000 0.000 0.284 72 L C -0.051 176.777 176.870 -0.071 0.000 1.013 72 L CA -0.591 54.250 54.840 0.003 0.000 0.819 72 L CB 1.669 43.738 42.059 0.017 0.000 1.227 72 L HN 0.667 nan 8.230 nan 0.000 0.417 73 A N 3.803 126.567 122.820 -0.093 0.000 2.318 73 A HA 0.858 5.177 4.320 -0.000 0.000 0.317 73 A C -1.083 176.429 177.584 -0.119 0.000 1.159 73 A CA -0.301 51.721 52.037 -0.024 0.000 0.799 73 A CB 0.560 19.562 19.000 0.004 0.000 1.194 73 A HN 0.513 nan 8.150 nan 0.000 0.479 74 F N 1.152 121.188 119.950 0.145 0.000 2.538 74 F HA 0.822 5.349 4.527 -0.000 0.000 0.325 74 F C 0.571 176.244 175.800 -0.212 0.000 1.066 74 F CA -0.181 57.835 58.000 0.026 0.000 0.946 74 F CB 2.451 41.431 39.000 -0.033 0.000 1.199 74 F HN 0.803 nan 8.300 nan 0.000 0.473 75 A N 0.785 123.565 122.820 -0.068 0.000 2.612 75 A HA 0.568 4.888 4.320 -0.000 0.000 0.293 75 A C -1.479 176.041 177.584 -0.106 0.000 1.075 75 A CA -0.893 50.984 52.037 -0.266 0.000 0.680 75 A CB 1.156 19.681 19.000 -0.792 0.000 1.279 75 A HN 0.724 nan 8.150 nan 0.000 0.411 76 E N 0.613 120.752 120.200 -0.101 0.000 2.180 76 E HA 0.401 4.751 4.350 -0.000 0.000 0.283 76 E C 0.342 176.834 176.600 -0.179 0.000 1.061 76 E CA -0.068 56.273 56.400 -0.097 0.000 0.861 76 E CB 1.081 30.734 29.700 -0.079 0.000 1.056 76 E HN 0.728 nan 8.360 nan 0.000 0.407 77 G N 4.087 112.683 108.800 -0.341 0.000 2.391 77 G HA2 0.138 4.098 3.960 -0.000 0.000 0.305 77 G HA3 0.138 4.098 3.960 -0.000 0.000 0.305 77 G C -0.138 174.502 174.900 -0.433 0.000 1.072 77 G CA -0.536 44.012 45.100 -0.919 0.000 1.016 77 G HN 0.437 nan 8.290 nan 0.000 0.418 78 R N 2.926 123.257 120.500 -0.282 0.000 2.230 78 R HA 0.207 4.547 4.340 -0.000 0.000 0.337 78 R C 1.115 177.423 176.300 0.013 0.000 1.063 78 R CA -0.843 55.200 56.100 -0.094 0.000 0.935 78 R CB 1.217 31.428 30.300 -0.148 0.000 1.121 78 R HN 0.466 nan 8.270 nan 0.000 0.486 79 R N 1.118 121.627 120.500 0.015 0.000 2.112 79 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 79 R C 1.044 177.102 176.300 -0.405 0.000 1.137 79 R CA 1.706 57.618 56.100 -0.313 0.000 0.944 79 R CB -0.061 29.783 30.300 -0.760 0.000 0.857 79 R HN 0.656 nan 8.270 nan 0.000 0.435 80 H N -1.664 117.380 119.070 -0.042 0.000 3.017 80 H HA 0.193 4.749 4.556 -0.000 0.000 0.255 80 H C 0.831 175.972 175.328 -0.312 0.000 0.990 80 H CA 0.936 56.926 56.048 -0.097 0.000 1.205 80 H CB 0.869 30.576 29.762 -0.093 0.000 1.460 80 H HN 0.296 nan 8.280 nan 0.000 0.478 81 T N -0.755 113.590 114.554 -0.349 0.000 2.754 81 T HA 0.139 4.489 4.350 -0.000 0.000 0.296 81 T C 0.433 174.799 174.700 -0.557 0.000 1.205 81 T CA -0.656 61.003 62.100 -0.735 0.000 1.009 81 T CB 1.680 70.280 68.868 -0.446 0.000 1.368 81 T HN 0.132 nan 8.240 nan 0.000 0.509 82 N N -0.526 117.884 118.700 -0.483 0.000 2.336 82 N HA 0.099 4.839 4.740 -0.000 0.000 0.189 82 N C 0.209 175.554 175.510 -0.276 0.000 1.113 82 N CA -0.256 52.654 53.050 -0.232 0.000 0.858 82 N CB -0.384 38.047 38.487 -0.094 0.000 0.970 82 N HN 0.688 nan 8.380 nan 0.000 0.471 83 Q N 0.133 119.686 119.800 -0.411 0.000 2.454 83 Q HA 0.081 4.421 4.340 -0.000 0.000 0.247 83 Q C -0.025 175.641 176.000 -0.556 0.000 1.028 83 Q CA -0.110 55.334 55.803 -0.599 0.000 0.910 83 Q CB 0.666 28.744 28.738 -1.100 0.000 1.276 83 Q HN 0.198 nan 8.270 nan 0.000 0.489 84 D N 0.335 120.448 120.400 -0.478 0.000 2.347 84 D HA 0.015 4.655 4.640 -0.000 0.000 0.215 84 D C 0.015 176.256 176.300 -0.097 0.000 0.976 84 D CA 0.759 54.648 54.000 -0.185 0.000 0.884 84 D CB 0.014 40.829 40.800 0.024 0.000 0.915 84 D HN 0.313 nan 8.370 nan 0.000 0.526 85 F N -1.206 118.726 119.950 -0.030 0.000 2.613 85 F HA 0.741 5.268 4.527 -0.000 0.000 0.342 85 F C 0.903 176.672 175.800 -0.052 0.000 1.066 85 F CA -0.859 57.116 58.000 -0.042 0.000 1.002 85 F CB 0.763 39.743 39.000 -0.033 0.000 1.319 85 F HN 0.014 nan 8.300 nan 0.000 0.495 86 G N 0.441 109.371 108.800 0.216 0.000 2.587 86 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.212 86 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.212 86 G C -1.470 173.457 174.900 0.045 0.000 1.327 86 G CA -0.413 44.764 45.100 0.128 0.000 0.898 86 G HN 1.045 nan 8.290 nan 0.000 0.551 87 D N 0.751 121.196 120.400 0.075 0.000 2.346 87 D HA 0.442 5.082 4.640 -0.000 0.000 0.267 87 D C 0.417 176.745 176.300 0.046 0.000 1.320 87 D CA 0.398 54.443 54.000 0.075 0.000 0.951 87 D CB -0.398 40.469 40.800 0.112 0.000 1.079 87 D HN 0.553 nan 8.370 nan 0.000 0.509 88 I N 3.531 124.146 120.570 0.075 0.000 2.499 88 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 88 I C -0.262 175.973 176.117 0.196 0.000 1.048 88 I CA -1.048 60.303 61.300 0.084 0.000 1.062 88 I CB 1.824 39.829 38.000 0.008 0.000 1.238 88 I HN 0.125 nan 8.210 nan 0.000 0.426 89 N N 5.529 124.343 118.700 0.191 0.000 2.430 89 N HA 0.432 5.172 4.740 -0.000 0.000 0.298 89 N C -1.107 174.442 175.510 0.065 0.000 1.130 89 N CA -0.651 52.517 53.050 0.197 0.000 0.894 89 N CB 2.241 40.886 38.487 0.264 0.000 1.209 89 N HN 0.363 nan 8.380 nan 0.000 0.503 90 L N 2.620 123.881 121.223 0.063 0.000 2.261 90 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 90 L C -0.400 176.495 176.870 0.042 0.000 1.059 90 L CA -0.532 54.323 54.840 0.025 0.000 0.816 90 L CB 0.042 42.096 42.059 -0.009 0.000 1.191 90 L HN 0.375 nan 8.230 nan 0.000 0.431 91 V N 4.059 124.012 119.914 0.065 0.000 3.093 91 V HA 0.745 4.865 4.120 -0.000 0.000 0.320 91 V C -0.758 175.525 176.094 0.315 0.000 1.093 91 V CA -0.673 61.721 62.300 0.157 0.000 1.016 91 V CB 1.673 33.538 31.823 0.070 0.000 1.096 91 V HN 0.763 nan 8.190 nan 0.000 0.452 92 Y N -1.178 119.179 120.300 0.094 0.000 2.677 92 Y HA 0.837 5.387 4.550 -0.000 0.000 0.334 92 Y C -1.221 174.693 175.900 0.023 0.000 1.196 92 Y CA -1.622 56.499 58.100 0.034 0.000 1.059 92 Y CB 1.419 39.755 38.460 -0.206 0.000 1.315 92 Y HN 0.716 nan 8.280 nan 0.000 0.455 93 K N 1.922 122.293 120.400 -0.048 0.000 2.469 93 K HA 0.656 4.976 4.320 -0.000 0.000 0.254 93 K C -1.260 175.423 176.600 0.138 0.000 0.939 93 K CA -1.148 55.063 56.287 -0.127 0.000 0.812 93 K CB 3.009 35.378 32.500 -0.218 0.000 1.301 93 K HN 0.781 nan 8.250 nan 0.000 0.433 94 R N 0.279 120.846 120.500 0.111 0.000 2.787 94 R HA 0.340 4.680 4.340 -0.000 0.000 0.271 94 R C -0.300 175.930 176.300 -0.118 0.000 0.993 94 R CA -0.955 55.192 56.100 0.077 0.000 0.993 94 R CB 1.394 31.733 30.300 0.065 0.000 1.155 94 R HN 0.701 nan 8.270 nan 0.000 0.486 95 T N -0.909 113.344 114.554 -0.503 0.000 2.940 95 T HA 0.059 4.409 4.350 -0.000 0.000 0.309 95 T C 0.950 175.456 174.700 -0.322 0.000 1.056 95 T CA -0.432 61.251 62.100 -0.694 0.000 1.137 95 T CB 0.862 69.247 68.868 -0.805 0.000 0.976 95 T HN 0.503 nan 8.240 nan 0.000 0.547 96 K N 1.026 121.266 120.400 -0.267 0.000 2.152 96 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 96 K C 1.403 177.923 176.600 -0.133 0.000 1.048 96 K CA 1.468 57.664 56.287 -0.152 0.000 0.933 96 K CB -0.154 32.272 32.500 -0.124 0.000 0.721 96 K HN 0.921 nan 8.250 nan 0.000 0.447 97 T N -3.621 110.836 114.554 -0.162 0.000 2.907 97 T HA 0.151 4.501 4.350 -0.000 0.000 0.290 97 T C 1.025 175.644 174.700 -0.135 0.000 1.066 97 T CA -0.545 61.481 62.100 -0.123 0.000 1.012 97 T CB 1.734 70.543 68.868 -0.098 0.000 1.184 97 T HN 0.083 nan 8.240 nan 0.000 0.522 98 T N -2.048 112.448 114.554 -0.097 0.000 3.118 98 T HA 0.283 4.633 4.350 -0.000 0.000 0.260 98 T C 1.657 176.308 174.700 -0.081 0.000 1.139 98 T CA 0.498 62.546 62.100 -0.087 0.000 1.085 98 T CB -0.342 68.490 68.868 -0.061 0.000 0.934 98 T HN 0.863 nan 8.240 nan 0.000 0.518 99 A N 2.190 124.963 122.820 -0.079 0.000 2.259 99 A HA 0.236 4.556 4.320 -0.000 0.000 0.213 99 A C 1.989 179.536 177.584 -0.062 0.000 1.209 99 A CA 0.417 52.419 52.037 -0.058 0.000 0.910 99 A CB -0.246 18.730 19.000 -0.041 0.000 0.946 99 A HN 0.594 nan 8.150 nan 0.000 0.497 100 N N 0.176 118.819 118.700 -0.096 0.000 2.457 100 N HA -0.115 4.625 4.740 -0.000 0.000 0.180 100 N C 0.209 175.675 175.510 -0.073 0.000 1.050 100 N CA 1.140 54.136 53.050 -0.089 0.000 0.906 100 N CB -0.975 37.440 38.487 -0.120 0.000 0.968 100 N HN 0.541 nan 8.380 nan 0.000 0.445 101 N N -1.554 117.087 118.700 -0.100 0.000 2.741 101 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 101 N C 0.424 175.965 175.510 0.051 0.000 1.112 101 N CA 0.363 53.401 53.050 -0.021 0.000 0.750 101 N CB -1.554 36.959 38.487 0.044 0.000 1.119 101 N HN 0.585 nan 8.380 nan 0.000 0.561 102 G N -0.672 108.004 108.800 -0.208 0.000 2.283 102 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.280 102 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.280 102 G C 1.095 176.334 174.900 0.563 0.000 1.029 102 G CA 0.808 45.787 45.100 -0.201 0.000 0.840 102 G HN 0.905 nan 8.290 nan 0.000 0.505 103 A N -0.989 122.047 122.820 0.359 0.000 1.933 103 A HA 0.434 4.754 4.320 -0.000 0.000 0.218 103 A C 1.740 179.648 177.584 0.540 0.000 1.175 103 A CA 2.112 54.422 52.037 0.455 0.000 0.628 103 A CB 0.036 19.194 19.000 0.264 0.000 0.814 103 A HN 0.982 nan 8.150 nan 0.000 0.444 104 S N -1.540 114.350 115.700 0.317 0.000 2.648 104 S HA 0.493 4.963 4.470 -0.000 0.000 0.305 104 S C -2.133 172.332 174.600 -0.224 0.000 1.094 104 S CA -1.092 57.106 58.200 -0.002 0.000 0.983 104 S CB 1.707 64.880 63.200 -0.046 0.000 1.101 104 S HN -0.012 nan 8.310 nan 0.000 0.514 105 P HA -0.129 nan 4.420 nan 0.000 0.216 105 P C 1.499 178.745 177.300 -0.090 0.000 1.150 105 P CA 1.307 64.064 63.100 -0.571 0.000 0.837 105 P CB -0.066 31.275 31.700 -0.599 0.000 0.786 106 S N -1.437 114.197 115.700 -0.111 0.000 2.474 106 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 106 S C 1.493 176.074 174.600 -0.031 0.000 0.997 106 S CA 1.124 59.291 58.200 -0.055 0.000 0.949 106 S CB -1.115 62.045 63.200 -0.065 0.000 0.766 106 S HN 0.098 nan 8.310 nan 0.000 0.517 107 D N 0.355 120.740 120.400 -0.025 0.000 2.371 107 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 107 D C -0.516 175.614 176.300 -0.284 0.000 0.986 107 D CA 0.435 54.347 54.000 -0.147 0.000 0.899 107 D CB -0.034 40.657 40.800 -0.180 0.000 0.902 107 D HN 0.570 nan 8.370 nan 0.000 0.530 108 W N 1.829 123.062 121.300 -0.112 0.000 2.433 108 W HA 0.285 4.945 4.660 -0.000 0.000 0.315 108 W C 0.749 177.172 176.519 -0.160 0.000 1.087 108 W CA -0.856 56.395 57.345 -0.157 0.000 1.205 108 W CB 0.870 30.212 29.460 -0.196 0.000 1.288 108 W HN -0.292 nan 8.180 nan 0.000 0.504 109 E N 3.246 123.477 120.200 0.051 0.000 2.422 109 E HA 0.011 4.361 4.350 -0.000 0.000 0.260 109 E C -1.862 174.709 176.600 -0.049 0.000 1.108 109 E CA -1.292 55.095 56.400 -0.020 0.000 0.943 109 E CB -0.010 29.658 29.700 -0.053 0.000 0.961 109 E HN -0.003 nan 8.360 nan 0.000 0.443 110 P HA -0.054 nan 4.420 nan 0.000 0.271 110 P C -0.583 176.626 177.300 -0.151 0.000 1.233 110 P CA -0.344 62.696 63.100 -0.100 0.000 0.789 110 P CB 0.393 32.053 31.700 -0.066 0.000 0.951 111 L N 1.942 123.077 121.223 -0.148 0.000 2.490 111 L HA 0.101 4.441 4.340 -0.000 0.000 0.274 111 L C 0.454 177.240 176.870 -0.139 0.000 1.201 111 L CA 1.071 55.819 54.840 -0.153 0.000 0.869 111 L CB -0.201 41.836 42.059 -0.037 0.000 1.123 111 L HN 0.318 nan 8.230 nan 0.000 0.484 112 R N 2.939 123.275 120.500 -0.273 0.000 2.930 112 R HA 0.514 4.854 4.340 -0.000 0.000 0.257 112 R C -1.239 175.029 176.300 -0.054 0.000 1.107 112 R CA -0.960 54.980 56.100 -0.266 0.000 0.999 112 R CB 1.581 31.489 30.300 -0.653 0.000 1.209 112 R HN 0.634 nan 8.270 nan 0.000 0.486 113 E N 0.572 120.856 120.200 0.139 0.000 2.176 113 E HA 0.194 4.544 4.350 -0.000 0.000 0.267 113 E C -0.035 176.740 176.600 0.292 0.000 0.893 113 E CA -0.428 56.105 56.400 0.222 0.000 0.761 113 E CB 1.814 31.609 29.700 0.159 0.000 1.133 113 E HN 0.333 nan 8.360 nan 0.000 0.409 114 V N 3.959 123.965 119.914 0.154 0.000 2.302 114 V HA 0.019 4.139 4.120 -0.000 0.000 0.243 114 V C 0.560 176.536 176.094 -0.196 0.000 1.036 114 V CA 0.805 62.995 62.300 -0.183 0.000 1.020 114 V CB 0.457 31.935 31.823 -0.575 0.000 0.657 114 V HN 0.518 nan 8.190 nan 0.000 0.453 115 V N -1.180 118.566 119.914 -0.279 0.000 2.891 115 V HA 0.774 4.894 4.120 -0.000 0.000 0.304 115 V C 0.249 176.072 176.094 -0.451 0.000 1.171 115 V CA 0.418 62.405 62.300 -0.522 0.000 0.943 115 V CB 1.833 33.023 31.823 -1.055 0.000 1.037 115 V HN 0.279 nan 8.190 nan 0.000 0.427 116 G N 2.639 111.236 108.800 -0.338 0.000 3.873 116 G HA2 0.171 4.131 3.960 -0.000 0.000 0.232 116 G HA3 0.171 4.131 3.960 -0.000 0.000 0.232 116 G C 0.319 175.287 174.900 0.114 0.000 1.097 116 G CA 0.561 45.643 45.100 -0.029 0.000 0.889 116 G HN 1.276 nan 8.290 nan 0.000 0.532 117 S N 0.793 116.509 115.700 0.026 0.000 2.563 117 S HA 0.470 4.940 4.470 -0.000 0.000 0.294 117 S C 0.979 175.823 174.600 0.408 0.000 1.279 117 S CA 0.518 58.831 58.200 0.189 0.000 1.069 117 S CB 0.792 64.061 63.200 0.116 0.000 0.828 117 S HN 1.935 nan 8.310 nan 0.000 0.497 118 G N 1.905 110.865 108.800 0.267 0.000 2.796 118 G HA2 0.249 4.209 3.960 -0.000 0.000 0.571 118 G HA3 0.249 4.209 3.960 -0.000 0.000 0.571 118 G C 0.325 175.361 174.900 0.227 0.000 1.370 118 G CA -0.256 44.995 45.100 0.252 0.000 0.856 118 G HN 1.904 nan 8.290 nan 0.000 0.538 119 A N -0.035 122.888 122.820 0.171 0.000 2.387 119 A HA 0.707 5.027 4.320 -0.000 0.000 0.234 119 A C 1.613 179.242 177.584 0.076 0.000 1.253 119 A CA 1.490 53.603 52.037 0.127 0.000 0.894 119 A CB -0.361 18.699 19.000 0.100 0.000 0.963 119 A HN 2.245 nan 8.150 nan 0.000 0.508 120 G N -0.743 108.087 108.800 0.051 0.000 2.516 120 G HA2 0.421 4.381 3.960 -0.000 0.000 0.276 120 G HA3 0.421 4.381 3.960 -0.000 0.000 0.276 120 G C -0.280 174.489 174.900 -0.220 0.000 1.390 120 G CA 0.014 45.003 45.100 -0.186 0.000 1.050 120 G HN 0.145 nan 8.290 nan 0.000 0.519 121 T N 0.469 114.721 114.554 -0.505 0.000 2.756 121 T HA 0.320 4.670 4.350 -0.000 0.000 0.290 121 T C -1.262 173.201 174.700 -0.395 0.000 0.985 121 T CA 0.042 61.954 62.100 -0.314 0.000 0.955 121 T CB 0.677 69.388 68.868 -0.262 0.000 0.930 121 T HN 0.381 nan 8.240 nan 0.000 0.451 122 W N 2.459 123.757 121.300 -0.004 0.000 2.329 122 W HA 0.636 5.296 4.660 -0.000 0.000 0.312 122 W C 0.667 177.179 176.519 -0.012 0.000 1.054 122 W CA -0.285 57.085 57.345 0.042 0.000 1.245 122 W CB 1.517 30.998 29.460 0.035 0.000 1.255 122 W HN 0.963 nan 8.180 nan 0.000 0.436 123 G N 1.334 110.246 108.800 0.187 0.000 2.731 123 G HA2 0.292 4.252 3.960 -0.000 0.000 0.309 123 G HA3 0.292 4.252 3.960 -0.000 0.000 0.309 123 G C -0.567 174.375 174.900 0.071 0.000 1.273 123 G CA -1.080 44.074 45.100 0.090 0.000 0.798 123 G HN 0.306 nan 8.290 nan 0.000 0.509 124 N N 0.570 119.302 118.700 0.054 0.000 2.714 124 N HA -0.117 4.623 4.740 -0.000 0.000 0.253 124 N C -2.605 172.927 175.510 0.037 0.000 1.024 124 N CA 0.885 53.972 53.050 0.061 0.000 0.726 124 N CB -0.752 37.764 38.487 0.048 0.000 0.908 124 N HN 0.420 nan 8.380 nan 0.000 0.542 125 P HA 0.016 nan 4.420 nan 0.000 0.263 125 P C -0.552 176.711 177.300 -0.062 0.000 1.195 125 P CA 0.617 63.663 63.100 -0.090 0.000 0.762 125 P CB 0.754 32.392 31.700 -0.103 0.000 0.799 126 T N 5.411 119.923 114.554 -0.071 0.000 3.209 126 T HA 0.319 4.669 4.350 -0.000 0.000 0.366 126 T C -2.493 172.226 174.700 0.033 0.000 1.293 126 T CA -1.363 60.741 62.100 0.007 0.000 1.417 126 T CB 1.024 69.917 68.868 0.041 0.000 1.013 126 T HN 0.342 nan 8.240 nan 0.000 0.572 127 P HA 0.622 nan 4.420 nan 0.000 0.282 127 P C -0.890 176.521 177.300 0.185 0.000 1.259 127 P CA -0.724 62.393 63.100 0.029 0.000 0.826 127 P CB 1.993 33.645 31.700 -0.079 0.000 1.064 128 V N 2.071 122.150 119.914 0.274 0.000 2.777 128 V HA 0.253 4.373 4.120 -0.000 0.000 0.306 128 V C -1.056 175.226 176.094 0.314 0.000 1.112 128 V CA -0.841 61.634 62.300 0.291 0.000 0.917 128 V CB 2.418 34.431 31.823 0.318 0.000 1.018 128 V HN 0.195 nan 8.190 nan 0.000 0.426 129 V N 5.971 126.029 119.914 0.240 0.000 2.406 129 V HA 0.443 4.563 4.120 -0.000 0.000 0.272 129 V C 0.126 176.326 176.094 0.177 0.000 1.043 129 V CA -0.220 62.191 62.300 0.186 0.000 0.915 129 V CB 1.382 33.290 31.823 0.141 0.000 0.988 129 V HN 0.924 nan 8.190 nan 0.000 0.466 130 D N 2.600 123.094 120.400 0.156 0.000 2.432 130 D HA 0.189 4.829 4.640 -0.000 0.000 0.258 130 D C 0.761 177.107 176.300 0.077 0.000 1.146 130 D CA -0.537 53.554 54.000 0.152 0.000 1.015 130 D CB 1.632 42.550 40.800 0.197 0.000 1.107 130 D HN 0.516 nan 8.370 nan 0.000 0.529 131 D N -0.450 119.992 120.400 0.069 0.000 2.182 131 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 131 D C 1.069 177.379 176.300 0.018 0.000 0.986 131 D CA 0.984 55.009 54.000 0.041 0.000 0.847 131 D CB -0.072 40.750 40.800 0.037 0.000 0.942 131 D HN 0.518 nan 8.370 nan 0.000 0.467 132 D N -0.605 119.799 120.400 0.007 0.000 2.336 132 D HA -0.068 4.572 4.640 -0.000 0.000 0.229 132 D C 0.307 176.586 176.300 -0.034 0.000 1.061 132 D CA -0.002 53.988 54.000 -0.016 0.000 0.875 132 D CB -0.362 40.422 40.800 -0.025 0.000 0.904 132 D HN -0.059 nan 8.370 nan 0.000 0.525 133 N N -0.635 118.050 118.700 -0.025 0.000 2.800 133 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 133 N C -0.988 174.469 175.510 -0.089 0.000 1.078 133 N CA 1.056 54.083 53.050 -0.039 0.000 0.804 133 N CB -1.979 36.484 38.487 -0.041 0.000 1.135 133 N HN 0.194 nan 8.380 nan 0.000 0.565 134 T N 1.092 115.570 114.554 -0.125 0.000 2.867 134 T HA 0.275 4.625 4.350 -0.000 0.000 0.297 134 T C 0.702 175.278 174.700 -0.208 0.000 0.989 134 T CA 0.126 62.081 62.100 -0.241 0.000 1.159 134 T CB 0.222 68.865 68.868 -0.375 0.000 0.928 134 T HN 0.157 nan 8.240 nan 0.000 0.538 135 I N 4.627 125.086 120.570 -0.185 0.000 2.297 135 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 135 I C -0.318 175.843 176.117 0.073 0.000 1.033 135 I CA -0.576 60.734 61.300 0.015 0.000 1.253 135 I CB 0.369 38.453 38.000 0.141 0.000 1.396 135 I HN 0.514 nan 8.210 nan 0.000 0.476 136 Y N 6.291 126.714 120.300 0.205 0.000 2.310 136 Y HA 0.557 5.107 4.550 -0.000 0.000 0.326 136 Y C -0.189 175.772 175.900 0.101 0.000 1.151 136 Y CA -0.660 57.532 58.100 0.155 0.000 1.195 136 Y CB 1.393 39.975 38.460 0.202 0.000 1.210 136 Y HN 0.385 nan 8.280 nan 0.000 0.483 137 L N 4.662 125.961 121.223 0.126 0.000 2.471 137 L HA 0.516 4.856 4.340 -0.000 0.000 0.263 137 L C -1.700 175.059 176.870 -0.184 0.000 0.985 137 L CA -0.519 54.256 54.840 -0.109 0.000 0.868 137 L CB -0.047 41.770 42.059 -0.403 0.000 1.203 137 L HN 0.361 nan 8.230 nan 0.000 0.429 138 F N 4.881 124.768 119.950 -0.105 0.000 2.410 138 F HA 0.602 5.129 4.527 -0.000 0.000 0.334 138 F C 0.167 175.924 175.800 -0.071 0.000 1.134 138 F CA 0.073 58.010 58.000 -0.105 0.000 1.227 138 F CB 0.892 39.796 39.000 -0.160 0.000 1.194 138 F HN 0.255 nan 8.300 nan 0.000 0.571 139 L N 1.285 122.620 121.223 0.188 0.000 2.466 139 L HA 0.381 4.721 4.340 -0.000 0.000 0.258 139 L C -0.761 176.243 176.870 0.224 0.000 0.973 139 L CA -0.742 54.205 54.840 0.178 0.000 0.826 139 L CB 2.398 44.594 42.059 0.229 0.000 1.372 139 L HN 0.460 nan 8.230 nan 0.000 0.409 140 S N 0.346 116.137 115.700 0.152 0.000 2.617 140 S HA 0.579 5.049 4.470 -0.000 0.000 0.283 140 S C -1.392 173.295 174.600 0.145 0.000 1.189 140 S CA -0.406 57.856 58.200 0.103 0.000 1.036 140 S CB 1.558 64.722 63.200 -0.059 0.000 1.014 140 S HN 0.537 nan 8.310 nan 0.000 0.522 141 W N 3.651 124.874 121.300 -0.127 0.000 3.022 141 W HA 0.562 5.222 4.660 -0.000 0.000 0.335 141 W C -1.288 175.046 176.519 -0.309 0.000 1.133 141 W CA -0.515 56.612 57.345 -0.363 0.000 1.219 141 W CB 1.104 30.174 29.460 -0.649 0.000 1.409 141 W HN 0.771 nan 8.180 nan 0.000 0.507 142 N N 3.104 121.084 118.700 -1.200 0.000 2.405 142 N HA 0.603 5.343 4.740 -0.000 0.000 0.285 142 N C -0.323 173.938 175.510 -2.081 0.000 1.262 142 N CA -0.776 51.445 53.050 -1.382 0.000 0.773 142 N CB 1.438 39.593 38.487 -0.553 0.000 1.490 142 N HN 0.637 nan 8.380 nan 0.000 0.486 143 G N -0.986 106.953 108.800 -1.434 0.000 2.636 143 G HA2 0.363 4.323 3.960 -0.000 0.000 0.246 143 G HA3 0.363 4.323 3.960 -0.000 0.000 0.246 143 G C 1.040 175.762 174.900 -0.296 0.000 1.216 143 G CA 0.038 44.712 45.100 -0.711 0.000 0.854 143 G HN 0.763 nan 8.290 nan 0.000 0.572 144 A N 0.206 122.962 122.820 -0.107 0.000 1.978 144 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 144 A C 2.328 179.889 177.584 -0.039 0.000 1.170 144 A CA 2.407 54.418 52.037 -0.043 0.000 0.636 144 A CB -0.600 18.414 19.000 0.023 0.000 0.810 144 A HN 1.085 nan 8.150 nan 0.000 0.448 145 T N -4.391 110.131 114.554 -0.055 0.000 3.163 145 T HA 0.411 4.761 4.350 -0.000 0.000 0.252 145 T C -0.068 174.390 174.700 -0.404 0.000 1.056 145 T CA -0.301 61.668 62.100 -0.219 0.000 0.947 145 T CB -0.456 68.236 68.868 -0.293 0.000 1.016 145 T HN 0.272 nan 8.240 nan 0.000 0.554 146 Y N 1.742 121.951 120.300 -0.151 0.000 2.524 146 Y HA 0.649 5.199 4.550 -0.000 0.000 0.344 146 Y C 0.386 176.190 175.900 -0.159 0.000 1.012 146 Y CA -0.871 57.137 58.100 -0.155 0.000 1.068 146 Y CB 2.336 40.707 38.460 -0.148 0.000 1.249 146 Y HN 0.306 nan 8.280 nan 0.000 0.468 147 S N 0.272 115.965 115.700 -0.011 0.000 2.570 147 S HA 0.224 4.694 4.470 -0.000 0.000 0.270 147 S C 0.149 174.736 174.600 -0.021 0.000 1.149 147 S CA -0.965 57.186 58.200 -0.081 0.000 0.837 147 S CB 1.941 64.753 63.200 -0.646 0.000 1.124 147 S HN 0.802 nan 8.310 nan 0.000 0.465 148 Q N 0.865 120.664 119.800 -0.001 0.000 2.077 148 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 148 Q C 1.099 176.984 176.000 -0.190 0.000 0.989 148 Q CA 2.361 58.050 55.803 -0.190 0.000 0.853 148 Q CB -0.215 28.135 28.738 -0.647 0.000 0.907 148 Q HN 0.751 nan 8.270 nan 0.000 0.418 149 N N -0.864 117.721 118.700 -0.191 0.000 2.368 149 N HA 0.109 4.849 4.740 -0.000 0.000 0.176 149 N C 0.413 175.833 175.510 -0.149 0.000 1.021 149 N CA 1.067 54.017 53.050 -0.166 0.000 0.888 149 N CB 0.530 38.926 38.487 -0.151 0.000 0.995 149 N HN 0.365 nan 8.380 nan 0.000 0.437 150 G N 1.461 110.145 108.800 -0.193 0.000 2.787 150 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.685 150 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.685 150 G C -0.302 174.474 174.900 -0.207 0.000 1.437 150 G CA -0.143 44.843 45.100 -0.191 0.000 0.872 150 G HN 0.076 nan 8.290 nan 0.000 0.566 151 K N -1.016 119.265 120.400 -0.199 0.000 3.209 151 K HA -0.149 4.171 4.320 -0.000 0.000 0.289 151 K C 0.167 176.656 176.600 -0.186 0.000 1.191 151 K CA 1.774 57.961 56.287 -0.166 0.000 0.851 151 K CB -1.446 30.983 32.500 -0.118 0.000 1.242 151 K HN 0.800 nan 8.250 nan 0.000 0.480 152 D N 0.453 120.678 120.400 -0.293 0.000 2.255 152 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 152 D C 0.249 176.428 176.300 -0.202 0.000 1.078 152 D CA -0.347 53.469 54.000 -0.307 0.000 0.896 152 D CB 1.475 41.805 40.800 -0.783 0.000 1.194 152 D HN -0.235 nan 8.370 nan 0.000 0.429 153 V N 3.398 123.268 119.914 -0.073 0.000 2.406 153 V HA 0.192 4.312 4.120 -0.000 0.000 0.272 153 V C 0.778 176.894 176.094 0.036 0.000 1.043 153 V CA -0.572 61.706 62.300 -0.036 0.000 0.915 153 V CB 0.943 32.748 31.823 -0.031 0.000 0.988 153 V HN 0.302 nan 8.190 nan 0.000 0.466 154 L N 6.464 127.697 121.223 0.018 0.000 2.468 154 L HA 0.288 4.628 4.340 -0.000 0.000 0.254 154 L C -1.141 175.730 176.870 0.002 0.000 1.171 154 L CA -1.464 53.410 54.840 0.057 0.000 0.809 154 L CB 0.412 42.491 42.059 0.034 0.000 1.155 154 L HN 0.397 nan 8.230 nan 0.000 0.473 155 P HA -0.160 nan 4.420 nan 0.000 0.219 155 P C 0.476 177.723 177.300 -0.089 0.000 1.146 155 P CA 1.069 64.118 63.100 -0.086 0.000 0.808 155 P CB 0.016 31.607 31.700 -0.183 0.000 0.779 156 D N -2.270 118.086 120.400 -0.074 0.000 2.340 156 D HA 0.091 4.731 4.640 -0.000 0.000 0.220 156 D C 1.429 177.700 176.300 -0.049 0.000 1.039 156 D CA 0.596 54.557 54.000 -0.065 0.000 0.866 156 D CB -0.705 40.060 40.800 -0.057 0.000 0.913 156 D HN 0.217 nan 8.370 nan 0.000 0.523 157 G N 0.218 108.991 108.800 -0.045 0.000 2.213 157 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.236 157 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.236 157 G C 0.541 175.413 174.900 -0.047 0.000 0.991 157 G CA 0.328 45.403 45.100 -0.042 0.000 0.629 157 G HN 0.756 nan 8.290 nan 0.000 0.517 158 T N -0.521 114.004 114.554 -0.049 0.000 2.930 158 T HA 0.524 4.874 4.350 -0.000 0.000 0.306 158 T C 0.287 174.939 174.700 -0.080 0.000 1.045 158 T CA 0.047 62.109 62.100 -0.062 0.000 1.134 158 T CB 2.381 71.213 68.868 -0.061 0.000 0.961 158 T HN 0.876 nan 8.240 nan 0.000 0.545 159 V N 3.936 123.790 119.914 -0.101 0.000 2.394 159 V HA 0.429 4.549 4.120 -0.000 0.000 0.282 159 V C 1.164 177.152 176.094 -0.177 0.000 1.031 159 V CA -0.906 61.317 62.300 -0.128 0.000 0.881 159 V CB 1.180 32.936 31.823 -0.111 0.000 0.982 159 V HN 1.240 nan 8.190 nan 0.000 0.451 160 T N 2.787 117.203 114.554 -0.230 0.000 2.898 160 T HA 0.378 4.728 4.350 -0.000 0.000 0.301 160 T C -0.139 174.384 174.700 -0.294 0.000 1.049 160 T CA -0.595 61.325 62.100 -0.299 0.000 1.095 160 T CB 0.603 69.242 68.868 -0.381 0.000 0.976 160 T HN 0.597 nan 8.240 nan 0.000 0.539 161 K N 1.083 121.247 120.400 -0.394 0.000 2.098 161 K HA 0.319 4.639 4.320 -0.000 0.000 0.257 161 K C 0.209 176.732 176.600 -0.129 0.000 0.999 161 K CA -0.920 55.187 56.287 -0.301 0.000 0.924 161 K CB 0.925 33.140 32.500 -0.474 0.000 1.028 161 K HN 0.618 nan 8.250 nan 0.000 0.466 162 K N 2.389 122.780 120.400 -0.015 0.000 2.298 162 K HA 0.136 4.456 4.320 -0.000 0.000 0.280 162 K C -0.229 176.492 176.600 0.202 0.000 1.032 162 K CA -0.344 55.968 56.287 0.042 0.000 0.958 162 K CB 0.439 32.937 32.500 -0.004 0.000 0.978 162 K HN 0.467 nan 8.250 nan 0.000 0.472 163 I N 4.715 125.400 120.570 0.192 0.000 2.826 163 I HA -0.193 3.977 4.170 -0.000 0.000 0.295 163 I C 0.348 176.528 176.117 0.105 0.000 1.213 163 I CA 0.736 62.136 61.300 0.166 0.000 1.436 163 I CB 0.126 38.262 38.000 0.227 0.000 1.348 163 I HN 0.815 nan 8.210 nan 0.000 0.570 164 D N 2.564 122.990 120.400 0.043 0.000 2.798 164 D HA 0.196 4.836 4.640 -0.000 0.000 0.308 164 D C 0.219 176.542 176.300 0.038 0.000 1.187 164 D CA -0.510 53.522 54.000 0.053 0.000 1.033 164 D CB 0.684 41.533 40.800 0.081 0.000 1.445 164 D HN 0.322 nan 8.370 nan 0.000 0.550 165 S N -1.794 113.943 115.700 0.062 0.000 2.631 165 S HA 0.135 4.605 4.470 -0.000 0.000 0.217 165 S C 0.840 175.498 174.600 0.098 0.000 0.958 165 S CA 0.188 58.438 58.200 0.084 0.000 0.920 165 S CB -1.336 61.919 63.200 0.091 0.000 0.776 165 S HN 0.763 nan 8.310 nan 0.000 0.517 166 T N -2.183 112.421 114.554 0.083 0.000 2.860 166 T HA 0.108 4.458 4.350 -0.000 0.000 0.299 166 T C 0.723 175.529 174.700 0.177 0.000 1.045 166 T CA -0.756 61.420 62.100 0.127 0.000 1.071 166 T CB 0.453 69.390 68.868 0.114 0.000 0.985 166 T HN 0.518 nan 8.240 nan 0.000 0.537 167 W N 2.143 123.474 121.300 0.053 0.000 2.358 167 W HA -0.165 4.495 4.660 -0.000 0.000 0.303 167 W C 1.936 178.580 176.519 0.208 0.000 1.208 167 W CA 1.805 59.217 57.345 0.111 0.000 1.274 167 W CB 0.008 29.523 29.460 0.091 0.000 1.138 167 W HN 1.030 nan 8.180 nan 0.000 0.515 168 E N -0.601 119.670 120.200 0.117 0.000 2.208 168 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 168 E C 2.047 178.434 176.600 -0.356 0.000 0.988 168 E CA 1.338 57.721 56.400 -0.027 0.000 0.828 168 E CB -0.864 28.915 29.700 0.131 0.000 0.763 168 E HN 0.219 nan 8.360 nan 0.000 0.478 169 G N 1.856 110.374 108.800 -0.471 0.000 3.126 169 G HA2 0.004 3.964 3.960 -0.000 0.000 0.224 169 G HA3 0.004 3.964 3.960 -0.000 0.000 0.224 169 G C 0.584 175.169 174.900 -0.525 0.000 1.142 169 G CA -0.448 44.001 45.100 -1.085 0.000 0.759 169 G HN 0.185 nan 8.290 nan 0.000 0.550 170 R N -0.119 120.258 120.500 -0.206 0.000 2.546 170 R HA 0.557 4.897 4.340 -0.000 0.000 0.266 170 R C -0.542 175.755 176.300 -0.005 0.000 1.086 170 R CA -0.825 55.233 56.100 -0.070 0.000 1.160 170 R CB 0.948 31.228 30.300 -0.033 0.000 1.138 170 R HN -0.204 nan 8.270 nan 0.000 0.567 171 R N 1.377 121.853 120.500 -0.039 0.000 2.340 171 R HA 0.213 4.553 4.340 -0.000 0.000 0.300 171 R C -0.200 176.115 176.300 0.024 0.000 1.069 171 R CA -0.243 55.811 56.100 -0.077 0.000 0.984 171 R CB 0.695 30.782 30.300 -0.355 0.000 1.003 171 R HN 0.680 nan 8.270 nan 0.000 0.459 172 H N 1.540 120.600 119.070 -0.016 0.000 2.567 172 H HA 0.318 4.874 4.556 -0.000 0.000 0.345 172 H C -0.567 174.769 175.328 0.013 0.000 1.169 172 H CA -0.965 55.064 56.048 -0.032 0.000 1.227 172 H CB 2.328 32.080 29.762 -0.018 0.000 1.607 172 H HN 0.130 nan 8.280 nan 0.000 0.534 173 L N 2.790 124.015 121.223 0.005 0.000 2.319 173 L HA 0.279 4.619 4.340 -0.000 0.000 0.281 173 L C -1.643 175.202 176.870 -0.041 0.000 1.005 173 L CA -0.329 54.531 54.840 0.034 0.000 0.828 173 L CB 0.209 42.254 42.059 -0.025 0.000 1.227 173 L HN 0.433 nan 8.230 nan 0.000 0.415 174 Y N 4.454 124.812 120.300 0.097 0.000 2.487 174 Y HA 0.695 5.245 4.550 -0.000 0.000 0.337 174 Y C -0.637 175.229 175.900 -0.056 0.000 1.076 174 Y CA -0.558 57.587 58.100 0.075 0.000 1.115 174 Y CB 2.128 40.724 38.460 0.226 0.000 1.235 174 Y HN 0.534 nan 8.280 nan 0.000 0.468 175 L N 2.007 123.234 121.223 0.006 0.000 2.410 175 L HA 0.700 5.040 4.340 -0.000 0.000 0.270 175 L C -0.644 176.190 176.870 -0.060 0.000 0.983 175 L CA -0.089 54.584 54.840 -0.278 0.000 0.822 175 L CB 2.082 43.769 42.059 -0.621 0.000 1.285 175 L HN 0.657 nan 8.230 nan 0.000 0.409 176 T N 3.440 117.964 114.554 -0.049 0.000 2.906 176 T HA 0.833 5.183 4.350 -0.000 0.000 0.295 176 T C -1.488 173.339 174.700 0.211 0.000 1.075 176 T CA -0.396 61.757 62.100 0.087 0.000 1.005 176 T CB 1.252 70.158 68.868 0.064 0.000 1.136 176 T HN 0.813 nan 8.240 nan 0.000 0.498 177 E N 1.015 121.372 120.200 0.262 0.000 2.433 177 E HA 0.564 4.914 4.350 -0.000 0.000 0.278 177 E C -1.551 174.992 176.600 -0.094 0.000 0.976 177 E CA -0.853 55.646 56.400 0.164 0.000 0.793 177 E CB 1.567 31.220 29.700 -0.078 0.000 1.311 177 E HN 0.446 nan 8.360 nan 0.000 0.460 178 S N -0.026 115.366 115.700 -0.512 0.000 2.502 178 S HA 0.491 4.961 4.470 -0.000 0.000 0.304 178 S C -0.021 174.297 174.600 -0.469 0.000 1.097 178 S CA -0.673 57.035 58.200 -0.820 0.000 1.045 178 S CB 0.799 62.997 63.200 -1.670 0.000 1.019 178 S HN 0.457 nan 8.310 nan 0.000 0.481 179 R N 2.270 122.563 120.500 -0.346 0.000 2.397 179 R HA 0.196 4.536 4.340 -0.000 0.000 0.241 179 R C -0.596 175.583 176.300 -0.201 0.000 0.914 179 R CA 0.180 56.142 56.100 -0.231 0.000 1.071 179 R CB -0.238 29.964 30.300 -0.163 0.000 1.116 179 R HN 0.742 nan 8.270 nan 0.000 0.524 180 D N -0.390 119.862 120.400 -0.247 0.000 2.963 180 D HA 0.110 4.750 4.640 -0.000 0.000 0.361 180 D C -0.361 175.832 176.300 -0.179 0.000 1.317 180 D CA -0.672 53.220 54.000 -0.180 0.000 0.832 180 D CB 0.208 40.919 40.800 -0.148 0.000 1.135 180 D HN -0.219 nan 8.370 nan 0.000 0.476 181 D N 0.363 120.657 120.400 -0.176 0.000 2.811 181 D HA -0.171 4.469 4.640 -0.000 0.000 0.231 181 D C 1.391 177.623 176.300 -0.113 0.000 1.157 181 D CA 1.975 55.903 54.000 -0.120 0.000 0.716 181 D CB -1.180 39.575 40.800 -0.075 0.000 1.077 181 D HN 0.799 nan 8.370 nan 0.000 0.428 182 G N -0.869 107.770 108.800 -0.269 0.000 2.195 182 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.246 182 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.246 182 G C 1.018 175.868 174.900 -0.085 0.000 0.984 182 G CA 0.791 45.759 45.100 -0.220 0.000 0.633 182 G HN 0.540 nan 8.290 nan 0.000 0.525 183 N N 0.925 119.560 118.700 -0.109 0.000 2.069 183 N HA 0.023 4.763 4.740 -0.000 0.000 0.191 183 N C 1.408 176.942 175.510 0.041 0.000 1.031 183 N CA 2.442 55.502 53.050 0.016 0.000 0.852 183 N CB -0.058 38.411 38.487 -0.030 0.000 1.018 183 N HN 0.934 nan 8.380 nan 0.000 0.423 184 T N -4.016 110.431 114.554 -0.178 0.000 2.901 184 T HA 0.604 4.954 4.350 -0.000 0.000 0.293 184 T C -1.243 173.193 174.700 -0.440 0.000 1.084 184 T CA -0.868 61.169 62.100 -0.105 0.000 1.008 184 T CB 1.287 70.130 68.868 -0.041 0.000 1.170 184 T HN 0.140 nan 8.240 nan 0.000 0.509 185 W N 0.979 122.266 121.300 -0.021 0.000 2.915 185 W HA 0.601 5.261 4.660 -0.000 0.000 0.337 185 W C 0.372 176.861 176.519 -0.051 0.000 1.102 185 W CA -0.752 56.559 57.345 -0.058 0.000 1.224 185 W CB 1.976 31.378 29.460 -0.097 0.000 1.416 185 W HN 0.997 nan 8.180 nan 0.000 0.503 186 S N 1.211 117.009 115.700 0.163 0.000 2.600 186 S HA 0.291 4.761 4.470 -0.000 0.000 0.265 186 S C 0.068 174.712 174.600 0.072 0.000 1.325 186 S CA -0.825 57.426 58.200 0.085 0.000 1.002 186 S CB 0.960 64.198 63.200 0.063 0.000 0.921 186 S HN 0.471 nan 8.310 nan 0.000 0.554 187 K N 1.573 121.996 120.400 0.038 0.000 2.447 187 K HA 0.148 4.468 4.320 -0.000 0.000 0.281 187 K C -2.474 174.144 176.600 0.030 0.000 1.031 187 K CA -1.408 54.882 56.287 0.006 0.000 1.019 187 K CB -0.226 32.285 32.500 0.018 0.000 0.918 187 K HN 0.376 nan 8.250 nan 0.000 0.476 188 P HA -0.052 nan 4.420 nan 0.000 0.265 188 P C -1.170 176.308 177.300 0.297 0.000 1.193 188 P CA -0.217 62.940 63.100 0.095 0.000 0.765 188 P CB 0.704 32.360 31.700 -0.074 0.000 0.823 189 V N 3.228 123.311 119.914 0.281 0.000 2.459 189 V HA 0.195 4.315 4.120 -0.000 0.000 0.295 189 V C 0.197 176.307 176.094 0.027 0.000 1.029 189 V CA -0.552 61.858 62.300 0.184 0.000 0.874 189 V CB 1.638 33.516 31.823 0.092 0.000 0.985 189 V HN 0.466 nan 8.190 nan 0.000 0.438 190 D N 4.114 124.395 120.400 -0.199 0.000 2.338 190 D HA 0.206 4.846 4.640 -0.000 0.000 0.255 190 D C 0.402 176.554 176.300 -0.247 0.000 1.237 190 D CA 0.217 53.823 54.000 -0.658 0.000 0.883 190 D CB 1.066 41.543 40.800 -0.538 0.000 1.087 190 D HN 0.482 nan 8.370 nan 0.000 0.485 191 L N 3.235 124.317 121.223 -0.235 0.000 2.857 191 L HA 0.063 4.403 4.340 -0.000 0.000 0.249 191 L C 1.927 178.742 176.870 -0.091 0.000 1.172 191 L CA -0.144 54.634 54.840 -0.104 0.000 0.980 191 L CB 0.189 42.196 42.059 -0.087 0.000 1.299 191 L HN 0.318 nan 8.230 nan 0.000 0.535 192 T N -0.097 114.387 114.554 -0.115 0.000 2.665 192 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 192 T C 1.876 176.542 174.700 -0.055 0.000 1.035 192 T CA 1.464 63.494 62.100 -0.117 0.000 1.151 192 T CB -0.045 68.677 68.868 -0.244 0.000 0.862 192 T HN 0.328 nan 8.240 nan 0.000 0.438 193 K N 0.634 121.042 120.400 0.013 0.000 2.148 193 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 193 K C 2.421 178.987 176.600 -0.056 0.000 1.050 193 K CA 1.129 57.400 56.287 -0.027 0.000 0.942 193 K CB -0.087 32.378 32.500 -0.058 0.000 0.724 193 K HN 0.496 nan 8.250 nan 0.000 0.446 194 E N 0.668 120.842 120.200 -0.043 0.000 2.086 194 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 194 E C 1.243 177.811 176.600 -0.055 0.000 0.975 194 E CA 0.610 56.992 56.400 -0.029 0.000 0.813 194 E CB 0.352 30.060 29.700 0.014 0.000 0.768 194 E HN 0.159 nan 8.360 nan 0.000 0.457 195 L N 0.345 121.517 121.223 -0.086 0.000 3.016 195 L HA 0.279 4.619 4.340 -0.000 0.000 0.267 195 L C -0.374 176.369 176.870 -0.211 0.000 1.182 195 L CA -0.228 54.538 54.840 -0.123 0.000 0.997 195 L CB 1.491 43.490 42.059 -0.101 0.000 1.354 195 L HN -0.095 nan 8.230 nan 0.000 0.569 196 T N 0.327 114.735 114.554 -0.243 0.000 2.824 196 T HA 0.425 4.775 4.350 -0.000 0.000 0.282 196 T C -2.553 171.856 174.700 -0.485 0.000 0.993 196 T CA -1.438 60.424 62.100 -0.398 0.000 0.967 196 T CB 2.081 70.785 68.868 -0.273 0.000 0.960 196 T HN -0.254 nan 8.240 nan 0.000 0.441 197 P HA 0.142 nan 4.420 nan 0.000 0.266 197 P C -0.303 176.725 177.300 -0.452 0.000 1.195 197 P CA -0.301 62.374 63.100 -0.708 0.000 0.768 197 P CB 0.366 31.426 31.700 -1.067 0.000 0.838 198 D N 1.649 121.935 120.400 -0.189 0.000 2.478 198 D HA 0.179 4.819 4.640 -0.000 0.000 0.234 198 D C 1.664 178.017 176.300 0.088 0.000 1.154 198 D CA 1.751 55.728 54.000 -0.038 0.000 0.874 198 D CB 0.030 40.817 40.800 -0.021 0.000 1.198 198 D HN 0.665 nan 8.370 nan 0.000 0.455 199 G N 0.687 109.568 108.800 0.134 0.000 2.184 199 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 199 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 199 G C -0.003 175.076 174.900 0.298 0.000 0.975 199 G CA 0.016 45.229 45.100 0.189 0.000 0.642 199 G HN 0.385 nan 8.290 nan 0.000 0.536 200 W N 0.324 121.626 121.300 0.003 0.000 2.150 200 W HA 0.675 5.335 4.660 -0.000 0.000 0.341 200 W C 0.943 177.465 176.519 0.005 0.000 1.276 200 W CA 0.405 57.751 57.345 0.002 0.000 1.238 200 W CB 0.896 30.343 29.460 -0.022 0.000 1.128 200 W HN 0.372 nan 8.180 nan 0.000 0.581 201 A N 3.157 126.067 122.820 0.150 0.000 2.113 201 A HA 0.161 4.481 4.320 -0.000 0.000 0.211 201 A C 0.086 177.754 177.584 0.139 0.000 2.359 201 A CA -0.356 51.747 52.037 0.111 0.000 1.274 201 A CB -0.850 18.198 19.000 0.079 0.000 1.160 201 A HN 0.669 nan 8.150 nan 0.000 0.585 202 W N 1.586 122.846 121.300 -0.066 0.000 2.209 202 W HA 0.391 5.050 4.660 -0.000 0.000 0.344 202 W C -1.029 175.486 176.519 -0.007 0.000 1.285 202 W CA 1.586 58.897 57.345 -0.057 0.000 1.267 202 W CB 0.548 29.946 29.460 -0.102 0.000 1.167 202 W HN 0.549 nan 8.180 nan 0.000 0.574 203 D N 2.542 122.509 120.400 -0.722 0.000 2.622 203 D HA 0.658 5.297 4.640 -0.000 0.000 0.255 203 D C -1.870 174.032 176.300 -0.663 0.000 1.246 203 D CA -0.437 53.335 54.000 -0.380 0.000 0.795 203 D CB 1.699 42.485 40.800 -0.023 0.000 1.369 203 D HN 0.445 nan 8.370 nan 0.000 0.425 204 A N 0.800 123.478 122.820 -0.237 0.000 2.547 204 A HA 0.614 4.934 4.320 -0.000 0.000 0.297 204 A C -1.647 175.907 177.584 -0.050 0.000 1.056 204 A CA -0.627 51.315 52.037 -0.158 0.000 0.688 204 A CB 1.552 20.541 19.000 -0.019 0.000 1.282 204 A HN 0.518 nan 8.150 nan 0.000 0.400 205 V N 2.747 122.640 119.914 -0.036 0.000 2.547 205 V HA 0.717 4.837 4.120 -0.000 0.000 0.299 205 V C 1.210 177.301 176.094 -0.004 0.000 1.040 205 V CA 1.319 63.599 62.300 -0.033 0.000 0.913 205 V CB 1.092 32.897 31.823 -0.031 0.000 0.992 205 V HN 2.713 nan 8.190 nan 0.000 0.449 206 G N 7.439 116.228 108.800 -0.018 0.000 2.698 206 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.337 206 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.337 206 G C -2.232 172.688 174.900 0.033 0.000 1.286 206 G CA 0.454 45.559 45.100 0.010 0.000 1.000 206 G HN 0.864 nan 8.290 nan 0.000 0.547 207 P HA 0.514 nan 4.420 nan 0.000 0.279 207 P C 0.672 178.010 177.300 0.065 0.000 1.252 207 P CA 1.324 64.472 63.100 0.079 0.000 0.811 207 P CB 1.438 33.230 31.700 0.154 0.000 1.035 208 G N 0.770 109.615 108.800 0.074 0.000 2.650 208 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.193 208 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.193 208 G C -0.614 174.347 174.900 0.101 0.000 2.403 208 G CA 0.167 45.320 45.100 0.088 0.000 1.493 208 G HN 0.954 nan 8.290 nan 0.000 0.459 209 N N 0.416 119.172 118.700 0.093 0.000 3.171 209 N HA 0.509 5.249 4.740 -0.000 0.000 0.239 209 N C -0.186 175.386 175.510 0.102 0.000 1.275 209 N CA 0.150 53.268 53.050 0.113 0.000 0.920 209 N CB 1.094 39.668 38.487 0.144 0.000 1.554 209 N HN 1.112 nan 8.380 nan 0.000 0.504 210 G N -0.049 108.821 108.800 0.118 0.000 2.521 210 G HA2 0.736 4.696 3.960 -0.000 0.000 0.323 210 G HA3 0.736 4.696 3.960 -0.000 0.000 0.323 210 G C 0.008 174.994 174.900 0.145 0.000 1.211 210 G CA -1.009 44.159 45.100 0.113 0.000 0.979 210 G HN 0.808 nan 8.290 nan 0.000 0.490 211 I N -2.761 117.895 120.570 0.143 0.000 3.002 211 I HA 0.774 4.944 4.170 -0.000 0.000 0.310 211 I C -0.766 175.439 176.117 0.147 0.000 1.087 211 I CA -1.426 59.960 61.300 0.145 0.000 1.017 211 I CB 2.591 40.675 38.000 0.140 0.000 1.226 211 I HN 0.340 nan 8.210 nan 0.000 0.443 212 R N 4.107 124.686 120.500 0.132 0.000 2.393 212 R HA 0.566 4.906 4.340 -0.000 0.000 0.315 212 R C -1.365 174.992 176.300 0.095 0.000 0.952 212 R CA -0.710 55.461 56.100 0.119 0.000 0.842 212 R CB 1.298 31.668 30.300 0.117 0.000 1.163 212 R HN 0.812 nan 8.270 nan 0.000 0.450 213 L N 2.992 124.267 121.223 0.087 0.000 2.436 213 L HA 0.142 4.482 4.340 -0.000 0.000 0.265 213 L C 2.151 179.055 176.870 0.057 0.000 1.168 213 L CA -0.175 54.709 54.840 0.072 0.000 0.815 213 L CB 0.854 42.954 42.059 0.068 0.000 1.109 213 L HN 0.769 nan 8.230 nan 0.000 0.462 214 T N -3.220 111.363 114.554 0.049 0.000 2.721 214 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 214 T C 1.435 176.154 174.700 0.032 0.000 1.038 214 T CA 1.875 63.998 62.100 0.038 0.000 1.145 214 T CB -0.733 68.154 68.868 0.033 0.000 0.858 214 T HN 0.844 nan 8.240 nan 0.000 0.459 215 T N -2.250 112.323 114.554 0.032 0.000 3.148 215 T HA 0.503 4.853 4.350 -0.000 0.000 0.253 215 T C 1.808 176.523 174.700 0.026 0.000 1.134 215 T CA 0.547 62.662 62.100 0.025 0.000 1.051 215 T CB -0.241 68.640 68.868 0.021 0.000 0.959 215 T HN 1.018 nan 8.240 nan 0.000 0.525 216 G N 0.632 109.453 108.800 0.034 0.000 2.218 216 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 216 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 216 G C -0.172 174.752 174.900 0.040 0.000 0.994 216 G CA -0.235 44.886 45.100 0.035 0.000 0.637 216 G HN 0.595 nan 8.290 nan 0.000 0.505 217 E N 0.237 120.463 120.200 0.042 0.000 2.371 217 E HA 0.665 5.015 4.350 -0.000 0.000 0.257 217 E C 0.665 177.313 176.600 0.080 0.000 1.134 217 E CA -0.146 56.282 56.400 0.046 0.000 0.919 217 E CB 0.805 30.533 29.700 0.047 0.000 1.025 217 E HN 0.391 nan 8.360 nan 0.000 0.438 218 L N 1.035 122.317 121.223 0.098 0.000 2.322 218 L HA 0.553 4.893 4.340 -0.000 0.000 0.279 218 L C -0.866 176.100 176.870 0.161 0.000 1.036 218 L CA -1.091 53.846 54.840 0.163 0.000 0.807 218 L CB 1.245 43.454 42.059 0.250 0.000 1.226 218 L HN 0.198 nan 8.230 nan 0.000 0.433 219 V N 3.973 123.972 119.914 0.142 0.000 2.531 219 V HA 0.468 4.588 4.120 -0.000 0.000 0.301 219 V C -0.479 175.647 176.094 0.053 0.000 1.034 219 V CA -0.363 61.998 62.300 0.103 0.000 0.865 219 V CB 2.132 34.027 31.823 0.120 0.000 0.995 219 V HN 0.470 nan 8.190 nan 0.000 0.424 220 I N 7.384 127.922 120.570 -0.054 0.000 2.410 220 I HA 0.463 4.633 4.170 -0.000 0.000 0.286 220 I C -2.392 173.629 176.117 -0.160 0.000 1.009 220 I CA -1.903 59.299 61.300 -0.162 0.000 1.111 220 I CB 2.411 40.119 38.000 -0.487 0.000 1.262 220 I HN 0.425 nan 8.210 nan 0.000 0.443 221 P HA 0.437 nan 4.420 nan 0.000 0.276 221 P C -0.896 176.350 177.300 -0.091 0.000 1.230 221 P CA -0.125 62.939 63.100 -0.061 0.000 0.776 221 P CB 1.763 33.462 31.700 -0.003 0.000 0.888 222 A N 3.538 126.308 122.820 -0.084 0.000 2.552 222 A HA 0.630 4.950 4.320 -0.000 0.000 0.288 222 A C -0.299 177.281 177.584 -0.007 0.000 1.193 222 A CA -1.102 50.898 52.037 -0.062 0.000 0.713 222 A CB 0.939 19.874 19.000 -0.108 0.000 1.305 222 A HN 0.573 nan 8.150 nan 0.000 0.424 223 M N 1.431 121.064 119.600 0.054 0.000 2.390 223 M HA 0.377 4.857 4.480 -0.000 0.000 0.353 223 M C 1.170 177.602 176.300 0.220 0.000 1.623 223 M CA 2.125 57.500 55.300 0.125 0.000 1.065 223 M CB -0.439 32.274 32.600 0.187 0.000 2.025 223 M HN 2.078 nan 8.290 nan 0.000 0.461 224 G N 4.447 113.306 108.800 0.100 0.000 2.187 224 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 224 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 224 G C -0.129 174.818 174.900 0.078 0.000 1.000 224 G CA 0.947 46.119 45.100 0.120 0.000 0.718 224 G HN 0.997 nan 8.290 nan 0.000 0.519 225 R N -1.993 118.511 120.500 0.006 0.000 2.687 225 R HA 0.439 4.779 4.340 -0.000 0.000 0.265 225 R C -1.497 174.749 176.300 -0.088 0.000 1.048 225 R CA -1.068 55.002 56.100 -0.051 0.000 0.884 225 R CB 0.288 30.542 30.300 -0.076 0.000 1.258 225 R HN 0.012 nan 8.270 nan 0.000 0.469 226 N N 1.179 119.821 118.700 -0.097 0.000 2.489 226 N HA 0.500 5.240 4.740 -0.000 0.000 0.284 226 N C -0.604 174.853 175.510 -0.087 0.000 1.158 226 N CA -0.481 52.518 53.050 -0.085 0.000 0.965 226 N CB 1.443 39.907 38.487 -0.037 0.000 1.195 226 N HN 0.446 nan 8.380 nan 0.000 0.506 227 I N 2.107 122.601 120.570 -0.127 0.000 2.362 227 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 227 I C -0.414 175.710 176.117 0.012 0.000 0.994 227 I CA -0.641 60.581 61.300 -0.131 0.000 1.158 227 I CB 1.256 39.012 38.000 -0.406 0.000 1.315 227 I HN 0.155 nan 8.210 nan 0.000 0.451 228 I N 5.348 125.993 120.570 0.124 0.000 2.354 228 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 228 I C 0.629 176.896 176.117 0.251 0.000 0.989 228 I CA -0.431 60.965 61.300 0.161 0.000 1.188 228 I CB 1.236 39.295 38.000 0.098 0.000 1.342 228 I HN 0.566 nan 8.210 nan 0.000 0.457 229 G N 6.730 115.650 108.800 0.200 0.000 2.335 229 G HA2 0.681 4.641 3.960 -0.000 0.000 0.316 229 G HA3 0.681 4.641 3.960 -0.000 0.000 0.316 229 G C -0.241 174.552 174.900 -0.177 0.000 1.129 229 G CA -0.570 44.416 45.100 -0.190 0.000 0.899 229 G HN 0.558 nan 8.290 nan 0.000 0.448 230 R N 1.018 121.367 120.500 -0.252 0.000 2.854 230 R HA 0.817 5.157 4.340 -0.000 0.000 0.271 230 R C 0.406 176.604 176.300 -0.170 0.000 0.994 230 R CA 0.137 56.149 56.100 -0.146 0.000 0.945 230 R CB 2.240 32.489 30.300 -0.085 0.000 1.194 230 R HN 1.143 nan 8.270 nan 0.000 0.476 231 G N 0.517 109.258 108.800 -0.099 0.000 2.472 231 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.205 231 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.205 231 G C -0.935 173.930 174.900 -0.059 0.000 1.270 231 G CA -0.515 44.536 45.100 -0.081 0.000 0.974 231 G HN 0.788 nan 8.290 nan 0.000 0.542 232 A N 1.364 124.155 122.820 -0.048 0.000 2.488 232 A HA 0.618 4.938 4.320 -0.000 0.000 0.249 232 A C -1.699 175.884 177.584 -0.002 0.000 1.083 232 A CA -0.030 51.994 52.037 -0.021 0.000 0.768 232 A CB -0.312 18.678 19.000 -0.017 0.000 1.017 232 A HN 0.577 nan 8.150 nan 0.000 0.496 233 P HA 0.170 nan 4.420 nan 0.000 0.262 233 P C 1.131 178.465 177.300 0.057 0.000 1.182 233 P CA 1.960 65.093 63.100 0.055 0.000 0.761 233 P CB 0.541 32.264 31.700 0.038 0.000 0.795 234 G N 2.995 111.871 108.800 0.126 0.000 2.189 234 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 234 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 234 G C 0.517 175.488 174.900 0.118 0.000 0.975 234 G CA -0.123 44.984 45.100 0.012 0.000 0.644 234 G HN 0.623 nan 8.290 nan 0.000 0.537 235 N N 0.134 118.908 118.700 0.123 0.000 2.588 235 N HA 0.123 4.863 4.740 -0.000 0.000 0.298 235 N C 0.240 175.726 175.510 -0.040 0.000 1.718 235 N CA -0.504 52.590 53.050 0.074 0.000 0.888 235 N CB 0.526 39.028 38.487 0.024 0.000 1.389 235 N HN 0.236 nan 8.380 nan 0.000 0.491 236 R N 1.235 121.658 120.500 -0.128 0.000 2.679 236 R HA 0.105 4.445 4.340 -0.000 0.000 0.268 236 R C 0.855 176.724 176.300 -0.718 0.000 1.044 236 R CA 0.315 56.096 56.100 -0.531 0.000 1.105 236 R CB 0.026 29.705 30.300 -1.036 0.000 0.989 236 R HN 0.166 nan 8.270 nan 0.000 0.447 237 T N -1.302 112.886 114.554 -0.610 0.000 2.902 237 T HA 0.560 4.910 4.350 -0.000 0.000 0.283 237 T C -0.373 173.980 174.700 -0.578 0.000 1.009 237 T CA -0.819 60.983 62.100 -0.498 0.000 1.051 237 T CB 0.895 69.641 68.868 -0.202 0.000 0.999 237 T HN 0.499 nan 8.240 nan 0.000 0.474 238 W N 1.329 122.629 121.300 0.000 0.000 2.627 238 W HA 0.641 5.301 4.660 -0.000 0.000 0.339 238 W C 0.276 176.786 176.519 -0.015 0.000 1.058 238 W CA -0.687 56.655 57.345 -0.005 0.000 1.223 238 W CB 1.826 31.300 29.460 0.023 0.000 1.389 238 W HN 1.025 nan 8.180 nan 0.000 0.541 239 S N -0.353 115.481 115.700 0.222 0.000 2.638 239 S HA 0.790 5.260 4.470 -0.000 0.000 0.274 239 S C -1.603 173.037 174.600 0.067 0.000 1.157 239 S CA -1.041 57.222 58.200 0.104 0.000 0.826 239 S CB 1.488 64.723 63.200 0.059 0.000 1.139 239 S HN 0.251 nan 8.310 nan 0.000 0.474 240 V N 1.799 121.721 119.914 0.013 0.000 2.398 240 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 240 V C -0.189 175.899 176.094 -0.011 0.000 1.026 240 V CA -0.463 61.820 62.300 -0.029 0.000 0.868 240 V CB 1.276 33.048 31.823 -0.085 0.000 0.982 240 V HN 0.947 nan 8.190 nan 0.000 0.443 241 Q N 5.214 125.012 119.800 -0.003 0.000 2.421 241 Q HA 0.323 4.663 4.340 -0.000 0.000 0.242 241 Q C -0.291 175.706 176.000 -0.005 0.000 1.024 241 Q CA -0.787 55.029 55.803 0.022 0.000 0.891 241 Q CB 0.507 29.285 28.738 0.067 0.000 1.222 241 Q HN 0.560 nan 8.270 nan 0.000 0.483 242 R N 3.261 123.762 120.500 0.002 0.000 2.590 242 R HA 0.297 4.637 4.340 -0.000 0.000 0.274 242 R C -0.549 175.767 176.300 0.027 0.000 1.061 242 R CA 0.037 56.141 56.100 0.006 0.000 1.081 242 R CB 0.181 30.491 30.300 0.017 0.000 0.984 242 R HN 0.623 nan 8.270 nan 0.000 0.448 243 L N 0.991 122.227 121.223 0.022 0.000 2.376 243 L HA 0.261 4.601 4.340 -0.000 0.000 0.275 243 L C 0.360 177.283 176.870 0.089 0.000 0.987 243 L CA -0.621 54.245 54.840 0.043 0.000 0.828 243 L CB 2.005 44.046 42.059 -0.030 0.000 1.249 243 L HN 0.512 nan 8.230 nan 0.000 0.409 244 S N 2.057 117.835 115.700 0.130 0.000 2.505 244 S HA 0.459 4.929 4.470 -0.000 0.000 0.276 244 S C 1.138 175.817 174.600 0.132 0.000 1.274 244 S CA 0.615 58.882 58.200 0.111 0.000 1.053 244 S CB 0.558 63.823 63.200 0.110 0.000 0.919 244 S HN 1.022 nan 8.310 nan 0.000 0.490 245 G N 2.985 111.790 108.800 0.008 0.000 2.162 245 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.260 245 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.260 245 G C 0.357 174.936 174.900 -0.535 0.000 0.976 245 G CA 0.120 45.163 45.100 -0.095 0.000 0.655 245 G HN 1.422 nan 8.290 nan 0.000 0.533 246 A N 0.054 122.498 122.820 -0.627 0.000 2.425 246 A HA 0.695 5.015 4.320 -0.000 0.000 0.242 246 A C 1.346 178.569 177.584 -0.602 0.000 1.077 246 A CA 1.070 52.471 52.037 -1.060 0.000 0.781 246 A CB 0.274 19.017 19.000 -0.427 0.000 1.020 246 A HN 1.739 nan 8.150 nan 0.000 0.494 247 G N -1.127 107.353 108.800 -0.533 0.000 2.563 247 G HA2 0.481 4.441 3.960 -0.000 0.000 0.283 247 G HA3 0.481 4.441 3.960 -0.000 0.000 0.283 247 G C 1.028 175.853 174.900 -0.126 0.000 1.309 247 G CA 0.203 45.150 45.100 -0.255 0.000 1.022 247 G HN 1.304 nan 8.290 nan 0.000 0.501 248 A N -1.167 121.623 122.820 -0.050 0.000 1.930 248 A HA 0.214 4.534 4.320 -0.000 0.000 0.215 248 A C 1.088 178.698 177.584 0.043 0.000 1.176 248 A CA 0.830 52.891 52.037 0.040 0.000 0.632 248 A CB -0.060 19.019 19.000 0.132 0.000 0.819 248 A HN 0.586 nan 8.150 nan 0.000 0.445 249 E N 0.108 120.316 120.200 0.014 0.000 2.101 249 E HA 0.472 4.822 4.350 -0.000 0.000 0.260 249 E C -0.261 176.326 176.600 -0.022 0.000 0.897 249 E CA -0.457 55.944 56.400 0.001 0.000 0.744 249 E CB 1.305 30.995 29.700 -0.017 0.000 1.140 249 E HN 0.389 nan 8.360 nan 0.000 0.419 250 G N 1.523 110.317 108.800 -0.010 0.000 2.471 250 G HA2 0.554 4.514 3.960 -0.000 0.000 0.332 250 G HA3 0.554 4.514 3.960 -0.000 0.000 0.332 250 G C -0.269 174.653 174.900 0.036 0.000 1.176 250 G CA -0.408 44.698 45.100 0.010 0.000 0.949 250 G HN 0.345 nan 8.290 nan 0.000 0.488 251 T N -2.076 112.524 114.554 0.078 0.000 2.907 251 T HA 0.692 5.042 4.350 -0.000 0.000 0.292 251 T C -1.009 173.780 174.700 0.147 0.000 1.043 251 T CA -0.697 61.474 62.100 0.119 0.000 1.003 251 T CB 1.950 70.924 68.868 0.177 0.000 1.084 251 T HN 0.582 nan 8.240 nan 0.000 0.483 252 I N 1.534 122.211 120.570 0.177 0.000 2.686 252 I HA 0.824 4.994 4.170 -0.000 0.000 0.295 252 I C -1.436 174.839 176.117 0.264 0.000 1.114 252 I CA -0.842 60.586 61.300 0.214 0.000 1.038 252 I CB 2.003 40.100 38.000 0.162 0.000 1.238 252 I HN 0.766 nan 8.210 nan 0.000 0.420 253 V N 6.477 126.592 119.914 0.334 0.000 3.087 253 V HA 0.457 4.577 4.120 -0.000 0.000 0.306 253 V C -1.020 175.214 176.094 0.233 0.000 1.187 253 V CA -0.530 61.934 62.300 0.274 0.000 0.999 253 V CB 2.283 34.273 31.823 0.279 0.000 1.049 253 V HN 0.800 nan 8.190 nan 0.000 0.431 254 Q N 2.435 122.327 119.800 0.154 0.000 2.322 254 Q HA 0.462 4.802 4.340 -0.000 0.000 0.256 254 Q C 0.011 176.048 176.000 0.063 0.000 0.960 254 Q CA -0.426 55.442 55.803 0.108 0.000 0.934 254 Q CB 1.186 29.977 28.738 0.087 0.000 1.200 254 Q HN 0.946 nan 8.270 nan 0.000 0.435 255 T N 1.514 116.088 114.554 0.033 0.000 2.828 255 T HA 0.216 4.566 4.350 -0.000 0.000 0.290 255 T C -1.926 172.765 174.700 -0.014 0.000 1.019 255 T CA -1.525 60.555 62.100 -0.033 0.000 1.031 255 T CB 0.619 69.438 68.868 -0.082 0.000 1.001 255 T HN 0.424 nan 8.240 nan 0.000 0.531 256 P HA -0.090 nan 4.420 nan 0.000 0.219 256 P C 1.077 178.376 177.300 -0.002 0.000 1.146 256 P CA 1.067 64.164 63.100 -0.004 0.000 0.808 256 P CB -0.176 31.520 31.700 -0.006 0.000 0.779 257 D N -1.506 118.886 120.400 -0.013 0.000 2.392 257 D HA -0.032 4.608 4.640 -0.000 0.000 0.228 257 D C 1.489 177.785 176.300 -0.007 0.000 1.003 257 D CA 1.114 55.107 54.000 -0.011 0.000 0.917 257 D CB -1.157 39.632 40.800 -0.018 0.000 0.890 257 D HN 0.251 nan 8.370 nan 0.000 0.532 258 G N -0.460 108.340 108.800 0.001 0.000 2.176 258 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.253 258 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.253 258 G C 0.322 175.222 174.900 0.001 0.000 0.979 258 G CA 0.302 45.405 45.100 0.006 0.000 0.641 258 G HN 0.521 nan 8.290 nan 0.000 0.530 259 K N -0.245 120.149 120.400 -0.010 0.000 2.127 259 K HA 0.733 5.053 4.320 -0.000 0.000 0.240 259 K C 0.638 177.240 176.600 0.003 0.000 1.024 259 K CA -0.644 55.623 56.287 -0.033 0.000 0.918 259 K CB 0.812 33.276 32.500 -0.061 0.000 1.108 259 K HN 0.182 nan 8.250 nan 0.000 0.485 260 L N 1.175 122.372 121.223 -0.045 0.000 2.360 260 L HA 0.413 4.753 4.340 -0.000 0.000 0.271 260 L C -0.808 176.161 176.870 0.164 0.000 1.057 260 L CA -0.861 54.024 54.840 0.074 0.000 0.803 260 L CB 0.561 42.678 42.059 0.098 0.000 1.207 260 L HN 0.566 nan 8.230 nan 0.000 0.445 261 Y N 2.236 122.635 120.300 0.166 0.000 2.332 261 Y HA 0.422 4.972 4.550 -0.000 0.000 0.325 261 Y C -0.873 175.164 175.900 0.229 0.000 1.054 261 Y CA -0.877 57.323 58.100 0.168 0.000 1.119 261 Y CB 0.993 39.520 38.460 0.111 0.000 1.168 261 Y HN 0.438 nan 8.280 nan 0.000 0.439 262 R N 4.746 125.208 120.500 -0.062 0.000 2.255 262 R HA 0.291 4.631 4.340 -0.000 0.000 0.326 262 R C -1.107 175.016 176.300 -0.295 0.000 0.986 262 R CA -0.490 55.553 56.100 -0.096 0.000 0.847 262 R CB 1.182 31.483 30.300 0.002 0.000 1.111 262 R HN 0.735 nan 8.270 nan 0.000 0.452 263 N N 2.726 121.335 118.700 -0.152 0.000 2.531 263 N HA 0.173 4.913 4.740 -0.000 0.000 0.268 263 N C -1.527 174.030 175.510 0.078 0.000 1.023 263 N CA -0.334 52.644 53.050 -0.121 0.000 0.896 263 N CB 1.032 39.454 38.487 -0.109 0.000 1.233 263 N HN 0.329 nan 8.380 nan 0.000 0.512 264 D N 0.859 121.321 120.400 0.103 0.000 2.342 264 D HA 0.253 4.892 4.640 -0.000 0.000 0.243 264 D C 0.127 176.446 176.300 0.031 0.000 1.019 264 D CA -0.420 53.613 54.000 0.055 0.000 0.864 264 D CB 1.882 42.669 40.800 -0.022 0.000 1.315 264 D HN 0.353 nan 8.370 nan 0.000 0.468 265 R N 2.488 122.986 120.500 -0.004 0.000 2.502 265 R HA 0.111 4.451 4.340 -0.000 0.000 0.292 265 R C -2.152 174.132 176.300 -0.026 0.000 0.998 265 R CA -0.832 55.257 56.100 -0.018 0.000 1.056 265 R CB 0.240 30.509 30.300 -0.052 0.000 0.939 265 R HN 0.226 nan 8.270 nan 0.000 0.411 266 P HA -0.017 nan 4.420 nan 0.000 0.274 266 P C 0.135 177.418 177.300 -0.029 0.000 1.231 266 P CA -0.177 62.916 63.100 -0.012 0.000 0.790 266 P CB 1.422 33.133 31.700 0.018 0.000 0.951 267 S N 1.167 116.842 115.700 -0.041 0.000 2.382 267 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 267 S C 0.776 175.355 174.600 -0.036 0.000 1.027 267 S CA 0.831 59.003 58.200 -0.047 0.000 0.991 267 S CB -0.356 62.810 63.200 -0.057 0.000 0.823 267 S HN 0.502 nan 8.310 nan 0.000 0.469 268 Q N 0.989 120.776 119.800 -0.022 0.000 2.413 268 Q HA 0.449 4.789 4.340 -0.000 0.000 0.276 268 Q C -1.085 174.904 176.000 -0.019 0.000 1.099 268 Q CA -0.650 55.141 55.803 -0.020 0.000 0.814 268 Q CB 1.807 30.537 28.738 -0.013 0.000 1.379 268 Q HN 0.390 nan 8.270 nan 0.000 0.436 269 K N 0.218 120.599 120.400 -0.031 0.000 2.527 269 K HA 0.281 4.601 4.320 -0.000 0.000 0.278 269 K C 0.704 177.256 176.600 -0.079 0.000 0.981 269 K CA 0.878 57.133 56.287 -0.055 0.000 1.009 269 K CB 0.164 32.630 32.500 -0.057 0.000 0.895 269 K HN 0.909 nan 8.250 nan 0.000 0.493 270 G N 1.585 110.288 108.800 -0.162 0.000 2.911 270 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.103 270 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.103 270 G C -1.394 173.099 174.900 -0.678 0.000 2.154 270 G CA -0.554 44.338 45.100 -0.347 0.000 1.076 270 G HN 0.496 nan 8.290 nan 0.000 0.296 271 Y N 1.123 121.428 120.300 0.010 0.000 2.562 271 Y HA 0.764 5.314 4.550 -0.000 0.000 0.345 271 Y C 0.113 176.022 175.900 0.014 0.000 1.045 271 Y CA -1.261 56.847 58.100 0.012 0.000 1.028 271 Y CB 1.255 39.721 38.460 0.011 0.000 1.297 271 Y HN 0.180 nan 8.280 nan 0.000 0.463 272 R N 1.967 122.567 120.500 0.167 0.000 2.698 272 R HA 0.195 4.535 4.340 -0.000 0.000 0.266 272 R C -0.613 175.749 176.300 0.104 0.000 1.026 272 R CA 0.124 56.285 56.100 0.101 0.000 1.102 272 R CB 0.154 30.469 30.300 0.025 0.000 0.978 272 R HN 0.599 nan 8.270 nan 0.000 0.436 273 M N 2.676 122.338 119.600 0.103 0.000 2.149 273 M HA 0.307 4.787 4.480 -0.000 0.000 0.342 273 M C -0.510 175.928 176.300 0.231 0.000 1.068 273 M CA -0.827 54.574 55.300 0.168 0.000 0.991 273 M CB 1.612 34.300 32.600 0.147 0.000 1.596 273 M HN 0.139 nan 8.290 nan 0.000 0.439 274 V N 2.560 122.549 119.914 0.125 0.000 2.680 274 V HA 0.938 5.058 4.120 -0.000 0.000 0.309 274 V C -0.304 175.592 176.094 -0.331 0.000 1.052 274 V CA -0.734 61.496 62.300 -0.117 0.000 0.908 274 V CB 1.927 33.668 31.823 -0.137 0.000 1.001 274 V HN 0.975 nan 8.190 nan 0.000 0.431 275 A N 4.925 127.361 122.820 -0.640 0.000 2.515 275 A HA 0.937 5.257 4.320 -0.000 0.000 0.298 275 A C -0.825 176.633 177.584 -0.209 0.000 1.059 275 A CA -0.832 50.816 52.037 -0.648 0.000 0.698 275 A CB 1.889 19.958 19.000 -1.550 0.000 1.289 275 A HN 0.790 nan 8.150 nan 0.000 0.404 276 R N -0.110 120.339 120.500 -0.084 0.000 2.854 276 R HA 0.826 5.166 4.340 -0.000 0.000 0.271 276 R C 0.169 176.230 176.300 -0.398 0.000 0.994 276 R CA -0.157 55.882 56.100 -0.101 0.000 0.945 276 R CB 2.498 32.778 30.300 -0.034 0.000 1.194 276 R HN 1.372 nan 8.270 nan 0.000 0.476 277 G N -0.246 108.114 108.800 -0.733 0.000 2.364 277 G HA2 0.363 4.323 3.960 -0.000 0.000 0.286 277 G HA3 0.363 4.323 3.960 -0.000 0.000 0.286 277 G C -1.116 173.340 174.900 -0.740 0.000 1.241 277 G CA -0.082 44.437 45.100 -0.970 0.000 0.887 277 G HN 0.668 nan 8.290 nan 0.000 0.484 278 T N -2.460 111.735 114.554 -0.599 0.000 2.654 278 T HA 0.544 4.894 4.350 -0.000 0.000 0.289 278 T C 1.051 175.689 174.700 -0.103 0.000 1.062 278 T CA -0.452 61.493 62.100 -0.259 0.000 1.041 278 T CB 1.014 69.800 68.868 -0.137 0.000 1.417 278 T HN 0.524 nan 8.240 nan 0.000 0.510 279 L N 0.330 121.553 121.223 -0.000 0.000 2.549 279 L HA 0.103 4.442 4.340 -0.000 0.000 0.229 279 L C 2.254 179.161 176.870 0.061 0.000 1.158 279 L CA 1.098 55.979 54.840 0.069 0.000 0.842 279 L CB -0.547 41.546 42.059 0.056 0.000 0.952 279 L HN 0.729 nan 8.230 nan 0.000 0.452 280 E N -0.310 119.903 120.200 0.022 0.000 2.447 280 E HA 0.237 4.587 4.350 -0.000 0.000 0.195 280 E C 0.780 177.406 176.600 0.044 0.000 1.028 280 E CA 0.298 56.713 56.400 0.026 0.000 0.876 280 E CB 0.534 30.235 29.700 0.002 0.000 0.885 280 E HN 0.414 nan 8.360 nan 0.000 0.500 281 G N 0.322 109.155 108.800 0.054 0.000 2.350 281 G HA2 0.199 4.159 3.960 -0.000 0.000 0.305 281 G HA3 0.199 4.159 3.960 -0.000 0.000 0.305 281 G C -1.624 173.311 174.900 0.058 0.000 1.479 281 G CA -1.083 44.094 45.100 0.127 0.000 0.949 281 G HN -0.019 nan 8.290 nan 0.000 0.651 282 F N 0.339 120.290 119.950 0.003 0.000 2.523 282 F HA 0.764 5.291 4.527 0.000 0.000 0.329 282 F C 1.198 176.976 175.800 -0.037 0.000 1.061 282 F CA 0.402 58.383 58.000 -0.032 0.000 0.967 282 F CB 2.134 41.105 39.000 -0.049 0.000 1.218 282 F HN 0.755 nan 8.300 nan 0.000 0.480 283 G N 0.171 109.015 108.800 0.073 0.000 2.588 283 G HA2 0.518 4.478 3.960 -0.000 0.000 0.281 283 G HA3 0.518 4.478 3.960 -0.000 0.000 0.281 283 G C -0.779 174.142 174.900 0.035 0.000 1.236 283 G CA -0.470 44.651 45.100 0.034 0.000 0.969 283 G HN 0.864 nan 8.290 nan 0.000 0.504 284 A N -0.855 121.987 122.820 0.037 0.000 2.425 284 A HA 0.517 4.837 4.320 -0.000 0.000 0.242 284 A C -0.471 177.128 177.584 0.025 0.000 1.077 284 A CA -0.209 51.878 52.037 0.083 0.000 0.781 284 A CB -0.051 18.999 19.000 0.084 0.000 1.020 284 A HN 0.398 nan 8.150 nan 0.000 0.494 285 F N 0.592 120.559 119.950 0.028 0.000 2.443 285 F HA 0.460 4.987 4.527 -0.000 0.000 0.353 285 F C 0.894 176.696 175.800 0.003 0.000 1.101 285 F CA 1.050 59.054 58.000 0.007 0.000 1.226 285 F CB 1.028 40.021 39.000 -0.012 0.000 1.140 285 F HN 0.695 nan 8.300 nan 0.000 0.557 286 A N 4.972 127.874 122.820 0.136 0.000 2.435 286 A HA 0.779 5.099 4.320 -0.000 0.000 0.304 286 A C -2.779 174.848 177.584 0.070 0.000 1.064 286 A CA -1.915 50.170 52.037 0.081 0.000 0.727 286 A CB 1.433 20.451 19.000 0.029 0.000 1.284 286 A HN 0.407 nan 8.150 nan 0.000 0.415 287 P HA 0.118 nan 4.420 nan 0.000 0.269 287 P C -1.086 176.201 177.300 -0.022 0.000 1.209 287 P CA 0.185 63.309 63.100 0.040 0.000 0.776 287 P CB 0.683 32.394 31.700 0.019 0.000 0.876 288 D N 1.936 122.343 120.400 0.012 0.000 2.443 288 D HA 0.277 4.917 4.640 -0.000 0.000 0.221 288 D C 1.290 177.559 176.300 -0.051 0.000 1.097 288 D CA -0.565 53.428 54.000 -0.011 0.000 0.865 288 D CB 0.810 41.622 40.800 0.020 0.000 1.034 288 D HN 0.265 nan 8.370 nan 0.000 0.511 289 A N 2.996 125.683 122.820 -0.223 0.000 2.032 289 A HA -0.108 4.212 4.320 -0.000 0.000 0.221 289 A C 1.932 179.511 177.584 -0.009 0.000 1.165 289 A CA 1.760 53.584 52.037 -0.356 0.000 0.645 289 A CB -0.361 18.469 19.000 -0.283 0.000 0.807 289 A HN 0.584 nan 8.150 nan 0.000 0.453 290 G N -1.379 107.449 108.800 0.047 0.000 2.712 290 G HA2 0.319 4.279 3.960 -0.000 0.000 0.212 290 G HA3 0.319 4.279 3.960 -0.000 0.000 0.212 290 G C 0.494 175.466 174.900 0.120 0.000 1.142 290 G CA 0.148 45.307 45.100 0.099 0.000 0.789 290 G HN 0.403 nan 8.290 nan 0.000 0.535 291 L N 2.285 123.595 121.223 0.146 0.000 2.457 291 L HA 0.310 4.650 4.340 -0.000 0.000 0.252 291 L C -2.447 174.538 176.870 0.192 0.000 1.132 291 L CA -1.928 52.975 54.840 0.104 0.000 0.938 291 L CB 1.858 43.865 42.059 -0.085 0.000 1.246 291 L HN -0.115 nan 8.230 nan 0.000 0.476 292 P HA 0.123 nan 4.420 nan 0.000 0.269 292 P C -1.099 176.157 177.300 -0.074 0.000 1.209 292 P CA 0.139 63.175 63.100 -0.108 0.000 0.776 292 P CB 1.596 33.214 31.700 -0.136 0.000 0.876 293 D N 1.980 122.292 120.400 -0.147 0.000 2.859 293 D HA 0.299 4.939 4.640 -0.000 0.000 0.223 293 D C -2.349 173.890 176.300 -0.101 0.000 1.218 293 D CA -1.958 52.003 54.000 -0.066 0.000 0.850 293 D CB 1.867 42.671 40.800 0.007 0.000 1.656 293 D HN 0.111 nan 8.370 nan 0.000 0.484 294 P HA 0.243 nan 4.420 nan 0.000 0.249 294 P C -0.591 176.688 177.300 -0.035 0.000 1.583 294 P CA 0.111 63.176 63.100 -0.059 0.000 0.988 294 P CB 0.115 31.789 31.700 -0.044 0.000 1.530 295 A N -1.449 121.351 122.820 -0.032 0.000 2.360 295 A HA -0.146 4.174 4.320 -0.000 0.000 0.289 295 A C 0.077 177.661 177.584 -0.000 0.000 1.437 295 A CA 0.515 52.541 52.037 -0.018 0.000 0.734 295 A CB -2.500 16.489 19.000 -0.018 0.000 1.145 295 A HN 0.526 nan 8.150 nan 0.000 0.374 296 C N 1.589 120.878 119.300 -0.019 0.000 3.171 296 C HA 0.722 5.182 4.460 -0.000 0.000 0.308 296 C C 0.282 175.163 174.990 -0.181 0.000 1.334 296 C CA -0.213 58.786 59.018 -0.031 0.000 1.473 296 C CB 1.791 29.541 27.740 0.016 0.000 1.866 296 C HN 1.105 nan 8.230 nan 0.000 0.465 297 Q N 1.582 121.075 119.800 -0.511 0.000 2.394 297 Q HA 0.512 4.852 4.340 -0.000 0.000 0.248 297 Q C 0.020 175.805 176.000 -0.358 0.000 0.992 297 Q CA 0.599 56.026 55.803 -0.627 0.000 0.888 297 Q CB 1.341 29.243 28.738 -1.393 0.000 1.257 297 Q HN 1.035 nan 8.270 nan 0.000 0.462 298 G N 0.786 109.447 108.800 -0.233 0.000 3.015 298 G HA2 0.634 4.594 3.960 -0.000 0.000 0.281 298 G HA3 0.634 4.594 3.960 -0.000 0.000 0.281 298 G C -1.418 173.364 174.900 -0.195 0.000 1.386 298 G CA -0.205 44.747 45.100 -0.247 0.000 0.959 298 G HN 0.743 nan 8.290 nan 0.000 0.522 299 S N -2.292 113.227 115.700 -0.301 0.000 2.588 299 S HA 0.799 5.269 4.470 -0.000 0.000 0.275 299 S C -1.478 173.079 174.600 -0.071 0.000 1.130 299 S CA -0.817 57.317 58.200 -0.110 0.000 0.855 299 S CB 1.919 65.087 63.200 -0.053 0.000 1.116 299 S HN 1.514 nan 8.310 nan 0.000 0.472 300 V N 1.510 121.505 119.914 0.136 0.000 3.012 300 V HA 0.882 5.002 4.120 -0.000 0.000 0.307 300 V C -2.118 174.114 176.094 0.231 0.000 1.166 300 V CA -0.761 61.706 62.300 0.278 0.000 0.974 300 V CB 1.985 34.090 31.823 0.469 0.000 1.040 300 V HN 1.144 nan 8.190 nan 0.000 0.428 301 L N 5.058 126.429 121.223 0.246 0.000 2.493 301 L HA 0.630 4.970 4.340 -0.000 0.000 0.265 301 L C -0.517 176.483 176.870 0.218 0.000 0.954 301 L CA -0.366 54.604 54.840 0.216 0.000 0.844 301 L CB 1.896 44.084 42.059 0.214 0.000 1.302 301 L HN 0.786 nan 8.230 nan 0.000 0.405 302 R N 3.103 123.708 120.500 0.175 0.000 2.291 302 R HA 0.095 4.435 4.340 -0.000 0.000 0.333 302 R C -0.274 176.119 176.300 0.154 0.000 1.082 302 R CA 0.139 56.328 56.100 0.148 0.000 0.948 302 R CB 0.313 30.678 30.300 0.108 0.000 1.009 302 R HN 0.828 nan 8.270 nan 0.000 0.460 303 Y N 4.903 125.247 120.300 0.073 0.000 2.201 303 Y HA 0.038 4.588 4.550 -0.000 0.000 0.292 303 Y C 0.138 176.085 175.900 0.079 0.000 1.119 303 Y CA 1.259 59.405 58.100 0.076 0.000 1.127 303 Y CB 0.483 38.993 38.460 0.083 0.000 1.019 303 Y HN 0.694 nan 8.280 nan 0.000 0.514 304 N N -1.544 117.258 118.700 0.171 0.000 2.859 304 N HA 0.096 4.836 4.740 -0.000 0.000 0.250 304 N C -0.535 175.043 175.510 0.112 0.000 1.341 304 N CA 0.270 53.386 53.050 0.111 0.000 0.881 304 N CB 1.160 39.765 38.487 0.197 0.000 1.516 304 N HN 0.095 nan 8.380 nan 0.000 0.503 305 S N -1.627 114.122 115.700 0.082 0.000 2.520 305 S HA 0.073 4.543 4.470 -0.000 0.000 0.219 305 S C 0.113 174.754 174.600 0.068 0.000 1.028 305 S CA 0.018 58.258 58.200 0.067 0.000 0.921 305 S CB -0.361 62.869 63.200 0.050 0.000 0.844 305 S HN 0.732 nan 8.310 nan 0.000 0.495 306 D N 2.604 123.050 120.400 0.077 0.000 2.377 306 D HA 0.508 5.148 4.640 -0.000 0.000 0.245 306 D C 0.105 176.457 176.300 0.086 0.000 1.196 306 D CA -0.409 53.634 54.000 0.071 0.000 0.962 306 D CB 0.470 41.309 40.800 0.065 0.000 1.127 306 D HN 0.289 nan 8.370 nan 0.000 0.471 307 A N 0.879 123.742 122.820 0.071 0.000 2.450 307 A HA 0.464 4.784 4.320 -0.000 0.000 0.255 307 A C -1.935 175.705 177.584 0.093 0.000 1.096 307 A CA -0.931 51.151 52.037 0.075 0.000 0.778 307 A CB -0.545 18.483 19.000 0.048 0.000 1.031 307 A HN 0.602 nan 8.150 nan 0.000 0.494 308 P HA 0.473 nan 4.420 nan 0.000 0.290 308 P C -0.386 177.033 177.300 0.199 0.000 1.276 308 P CA -0.191 63.006 63.100 0.162 0.000 0.808 308 P CB 1.402 33.222 31.700 0.200 0.000 0.966 309 A N 4.671 127.586 122.820 0.157 0.000 2.440 309 A HA 0.418 4.737 4.320 -0.000 0.000 0.251 309 A C 0.220 177.856 177.584 0.087 0.000 1.089 309 A CA -0.315 51.794 52.037 0.120 0.000 0.779 309 A CB 0.058 19.103 19.000 0.074 0.000 1.022 309 A HN 0.551 nan 8.150 nan 0.000 0.492 310 R N 1.181 121.720 120.500 0.066 0.000 2.575 310 R HA 0.524 4.864 4.340 -0.000 0.000 0.293 310 R C -1.157 175.151 176.300 0.015 0.000 0.983 310 R CA -0.470 55.594 56.100 -0.060 0.000 0.887 310 R CB 2.269 32.522 30.300 -0.080 0.000 1.184 310 R HN 0.671 nan 8.270 nan 0.000 0.445 311 T N 3.846 118.357 114.554 -0.072 0.000 2.829 311 T HA 0.464 4.814 4.350 -0.000 0.000 0.282 311 T C 0.140 174.966 174.700 0.210 0.000 0.990 311 T CA -0.606 61.530 62.100 0.060 0.000 1.028 311 T CB 0.887 69.741 68.868 -0.024 0.000 0.951 311 T HN 0.237 nan 8.240 nan 0.000 0.460 312 I N 3.068 123.821 120.570 0.305 0.000 2.460 312 I HA 0.557 4.727 4.170 -0.000 0.000 0.298 312 I C -0.518 175.838 176.117 0.399 0.000 0.989 312 I CA -1.028 60.475 61.300 0.338 0.000 1.173 312 I CB 1.196 39.339 38.000 0.239 0.000 1.338 312 I HN 0.584 nan 8.210 nan 0.000 0.456 313 F N 6.826 126.829 119.950 0.089 0.000 2.565 313 F HA 0.719 5.246 4.527 -0.000 0.000 0.313 313 F C -1.632 174.108 175.800 -0.101 0.000 1.091 313 F CA -0.979 56.927 58.000 -0.155 0.000 0.915 313 F CB 1.875 40.421 39.000 -0.756 0.000 1.208 313 F HN 0.282 nan 8.300 nan 0.000 0.453 314 L N 7.086 127.760 121.223 -0.916 0.000 2.476 314 L HA 0.547 4.887 4.340 -0.000 0.000 0.269 314 L C -1.611 174.763 176.870 -0.827 0.000 0.965 314 L CA -0.200 54.285 54.840 -0.592 0.000 0.845 314 L CB 1.452 43.375 42.059 -0.226 0.000 1.259 314 L HN 0.837 nan 8.230 nan 0.000 0.403 315 N N 1.740 120.130 118.700 -0.516 0.000 3.277 315 N HA 0.306 5.046 4.740 -0.000 0.000 0.278 315 N C -1.710 173.717 175.510 -0.138 0.000 1.544 315 N CA -0.555 52.310 53.050 -0.309 0.000 0.869 315 N CB 1.494 39.837 38.487 -0.241 0.000 1.584 315 N HN 0.356 nan 8.380 nan 0.000 0.564 316 S N -0.558 115.093 115.700 -0.082 0.000 2.400 316 S HA 0.546 5.016 4.470 -0.000 0.000 0.295 316 S C 0.021 174.592 174.600 -0.047 0.000 1.113 316 S CA -0.388 57.777 58.200 -0.058 0.000 1.064 316 S CB -0.928 62.247 63.200 -0.042 0.000 0.990 316 S HN 0.748 nan 8.310 nan 0.000 0.502 317 A N 4.689 127.476 122.820 -0.056 0.000 3.048 317 A HA 0.511 4.831 4.320 -0.000 0.000 0.264 317 A C 0.456 178.005 177.584 -0.059 0.000 1.796 317 A CA -0.287 51.720 52.037 -0.050 0.000 1.445 317 A CB -0.639 18.309 19.000 -0.087 0.000 1.074 317 A HN 0.704 nan 8.150 nan 0.000 0.621 318 S N -0.276 115.384 115.700 -0.068 0.000 2.533 318 S HA 0.534 5.004 4.470 -0.000 0.000 0.271 318 S C 0.911 175.439 174.600 -0.120 0.000 1.143 318 S CA 0.181 58.332 58.200 -0.081 0.000 0.891 318 S CB 1.200 64.361 63.200 -0.066 0.000 1.105 318 S HN 0.823 nan 8.310 nan 0.000 0.468 319 G N 1.241 109.949 108.800 -0.152 0.000 2.744 319 G HA2 0.128 4.088 3.960 -0.000 0.000 0.211 319 G HA3 0.128 4.088 3.960 -0.000 0.000 0.211 319 G C 0.979 175.807 174.900 -0.119 0.000 1.143 319 G CA 1.170 46.153 45.100 -0.194 0.000 0.788 319 G HN 1.011 nan 8.290 nan 0.000 0.534 320 T N -4.614 109.888 114.554 -0.086 0.000 3.105 320 T HA 0.324 4.674 4.350 -0.000 0.000 0.257 320 T C 0.880 175.548 174.700 -0.054 0.000 0.949 320 T CA 0.525 62.588 62.100 -0.062 0.000 0.959 320 T CB 0.566 69.403 68.868 -0.052 0.000 1.205 320 T HN 0.090 nan 8.240 nan 0.000 0.496 321 S N 0.293 115.957 115.700 -0.060 0.000 2.509 321 S HA 0.521 4.991 4.470 -0.000 0.000 0.297 321 S C 0.553 175.121 174.600 -0.054 0.000 1.118 321 S CA -0.831 57.331 58.200 -0.064 0.000 1.074 321 S CB 1.357 64.512 63.200 -0.076 0.000 1.038 321 S HN 0.350 nan 8.310 nan 0.000 0.498 322 R N 2.032 122.504 120.500 -0.048 0.000 2.313 322 R HA 0.182 4.522 4.340 -0.000 0.000 0.199 322 R C 0.645 176.922 176.300 -0.039 0.000 0.958 322 R CA 0.332 56.416 56.100 -0.027 0.000 1.047 322 R CB 0.101 30.405 30.300 0.007 0.000 0.955 322 R HN 0.492 nan 8.270 nan 0.000 0.481 323 R N 0.380 120.841 120.500 -0.065 0.000 2.702 323 R HA 0.229 4.569 4.340 -0.000 0.000 0.314 323 R C 0.103 176.372 176.300 -0.052 0.000 1.152 323 R CA -0.099 55.962 56.100 -0.064 0.000 1.097 323 R CB 1.067 31.305 30.300 -0.104 0.000 1.343 323 R HN -0.009 nan 8.270 nan 0.000 0.575 324 A N 0.906 123.697 122.820 -0.049 0.000 2.855 324 A HA 0.278 4.598 4.320 -0.000 0.000 0.301 324 A C 0.083 177.634 177.584 -0.055 0.000 1.076 324 A CA -0.570 51.438 52.037 -0.048 0.000 1.004 324 A CB 0.233 19.202 19.000 -0.052 0.000 1.152 324 A HN 0.115 nan 8.150 nan 0.000 0.531 325 M N 0.670 120.243 119.600 -0.045 0.000 2.284 325 M HA 0.157 4.637 4.480 -0.000 0.000 0.351 325 M C 0.313 176.574 176.300 -0.064 0.000 1.443 325 M CA 0.855 56.124 55.300 -0.051 0.000 1.031 325 M CB -0.512 32.070 32.600 -0.031 0.000 1.893 325 M HN 0.511 nan 8.290 nan 0.000 0.456 326 R N 2.155 122.601 120.500 -0.090 0.000 2.515 326 R HA 0.598 4.938 4.340 -0.000 0.000 0.291 326 R C -1.879 174.362 176.300 -0.098 0.000 1.046 326 R CA -0.496 55.536 56.100 -0.114 0.000 0.914 326 R CB 1.648 31.842 30.300 -0.177 0.000 1.191 326 R HN 0.566 nan 8.270 nan 0.000 0.435 327 V N 5.092 124.964 119.914 -0.070 0.000 2.539 327 V HA 0.685 4.805 4.120 -0.000 0.000 0.292 327 V C -0.649 175.453 176.094 0.013 0.000 1.045 327 V CA -0.267 62.025 62.300 -0.013 0.000 0.945 327 V CB 1.266 33.110 31.823 0.035 0.000 0.993 327 V HN 0.836 nan 8.190 nan 0.000 0.464 328 R N 5.083 125.641 120.500 0.096 0.000 2.774 328 R HA 0.660 5.000 4.340 -0.000 0.000 0.272 328 R C -1.550 174.937 176.300 0.311 0.000 1.000 328 R CA -0.811 55.400 56.100 0.185 0.000 0.906 328 R CB 2.434 32.870 30.300 0.227 0.000 1.227 328 R HN 0.620 nan 8.270 nan 0.000 0.468 329 I N 0.291 121.010 120.570 0.249 0.000 2.474 329 I HA 0.304 4.474 4.170 -0.000 0.000 0.294 329 I C -0.354 175.650 176.117 -0.189 0.000 1.005 329 I CA -0.527 60.793 61.300 0.032 0.000 1.113 329 I CB 2.247 40.112 38.000 -0.224 0.000 1.289 329 I HN 0.390 nan 8.210 nan 0.000 0.436 330 S N 3.999 119.344 115.700 -0.592 0.000 2.473 330 S HA 0.462 4.932 4.470 -0.000 0.000 0.307 330 S C -0.178 174.053 174.600 -0.615 0.000 1.094 330 S CA -0.373 57.310 58.200 -0.862 0.000 1.070 330 S CB 0.595 62.805 63.200 -1.649 0.000 1.019 330 S HN 0.469 nan 8.310 nan 0.000 0.480 331 Y N 1.295 121.463 120.300 -0.221 0.000 2.457 331 Y HA 0.305 4.855 4.550 -0.000 0.000 0.263 331 Y C 0.387 176.208 175.900 -0.132 0.000 1.164 331 Y CA -0.678 57.346 58.100 -0.128 0.000 1.274 331 Y CB 0.202 38.618 38.460 -0.074 0.000 1.097 331 Y HN 0.466 nan 8.280 nan 0.000 0.523 332 D N 0.334 120.685 120.400 -0.081 0.000 2.350 332 D HA 0.182 4.822 4.640 -0.000 0.000 0.249 332 D C 1.185 177.427 176.300 -0.096 0.000 1.119 332 D CA 0.243 54.193 54.000 -0.084 0.000 0.886 332 D CB 1.724 42.451 40.800 -0.123 0.000 1.195 332 D HN 0.248 nan 8.370 nan 0.000 0.437 333 A N 2.801 125.589 122.820 -0.052 0.000 2.024 333 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 333 A C 1.224 178.770 177.584 -0.063 0.000 1.164 333 A CA 1.541 53.552 52.037 -0.044 0.000 0.643 333 A CB -0.133 18.853 19.000 -0.022 0.000 0.806 333 A HN 0.602 nan 8.150 nan 0.000 0.451 334 D N -2.539 117.816 120.400 -0.074 0.000 2.431 334 D HA 0.408 5.048 4.640 -0.000 0.000 0.213 334 D C 0.591 176.811 176.300 -0.134 0.000 1.130 334 D CA 0.426 54.386 54.000 -0.067 0.000 0.834 334 D CB -0.533 40.255 40.800 -0.021 0.000 0.985 334 D HN 0.891 nan 8.370 nan 0.000 0.504 335 A N 0.858 123.535 122.820 -0.238 0.000 2.783 335 A HA -0.332 3.988 4.320 -0.000 0.000 0.292 335 A C 1.543 179.008 177.584 -0.198 0.000 1.495 335 A CA 1.329 53.126 52.037 -0.400 0.000 0.787 335 A CB -2.478 16.125 19.000 -0.662 0.000 1.017 335 A HN 0.379 nan 8.150 nan 0.000 0.516 336 K N -0.651 119.687 120.400 -0.104 0.000 2.057 336 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 336 K C 0.302 176.910 176.600 0.013 0.000 1.050 336 K CA 1.320 57.605 56.287 -0.003 0.000 0.935 336 K CB -0.106 32.392 32.500 -0.004 0.000 0.715 336 K HN 0.569 nan 8.250 nan 0.000 0.439 337 K N 0.399 120.754 120.400 -0.076 0.000 2.397 337 K HA 0.250 4.570 4.320 -0.000 0.000 0.253 337 K C -1.094 175.427 176.600 -0.131 0.000 0.932 337 K CA -0.542 55.737 56.287 -0.012 0.000 0.795 337 K CB 1.405 33.910 32.500 0.007 0.000 1.159 337 K HN -0.119 nan 8.250 nan 0.000 0.424 338 F N 1.791 121.745 119.950 0.007 0.000 2.470 338 F HA 0.226 4.753 4.527 -0.000 0.000 0.329 338 F C 1.220 177.049 175.800 0.049 0.000 1.072 338 F CA -0.625 57.384 58.000 0.015 0.000 0.989 338 F CB 1.083 40.090 39.000 0.011 0.000 1.193 338 F HN 0.527 nan 8.300 nan 0.000 0.481 339 N N 0.942 119.782 118.700 0.232 0.000 2.327 339 N HA -0.056 4.684 4.740 -0.000 0.000 0.257 339 N C 0.784 176.413 175.510 0.199 0.000 1.281 339 N CA -0.311 52.860 53.050 0.202 0.000 0.942 339 N CB -0.211 38.392 38.487 0.193 0.000 1.199 339 N HN 0.713 nan 8.380 nan 0.000 0.532 340 Y N -0.159 120.189 120.300 0.079 0.000 2.114 340 Y HA -0.095 4.454 4.550 -0.000 0.000 0.282 340 Y C 1.596 177.516 175.900 0.033 0.000 1.165 340 Y CA 2.450 60.578 58.100 0.047 0.000 1.148 340 Y CB -0.741 37.726 38.460 0.011 0.000 0.972 340 Y HN 0.939 nan 8.280 nan 0.000 0.504 341 G N 0.229 109.123 108.800 0.157 0.000 2.498 341 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.245 341 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.245 341 G C -0.543 174.367 174.900 0.016 0.000 1.204 341 G CA 0.185 45.310 45.100 0.042 0.000 0.933 341 G HN 0.636 nan 8.290 nan 0.000 0.574 342 R N 0.077 120.506 120.500 -0.118 0.000 2.604 342 R HA 0.516 4.856 4.340 -0.000 0.000 0.281 342 R C -0.401 175.810 176.300 -0.149 0.000 1.020 342 R CA -0.836 55.139 56.100 -0.208 0.000 0.899 342 R CB 1.162 31.094 30.300 -0.612 0.000 1.205 342 R HN 0.513 nan 8.270 nan 0.000 0.450 343 K N 4.346 124.691 120.400 -0.090 0.000 2.379 343 K HA 0.107 4.427 4.320 -0.000 0.000 0.284 343 K C 0.979 177.603 176.600 0.039 0.000 1.044 343 K CA -0.069 56.197 56.287 -0.034 0.000 0.974 343 K CB 0.847 33.349 32.500 0.003 0.000 0.962 343 K HN 0.571 nan 8.250 nan 0.000 0.474 344 L N 2.162 123.417 121.223 0.053 0.000 2.131 344 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 344 L C 2.020 178.933 176.870 0.071 0.000 1.092 344 L CA 1.084 55.981 54.840 0.094 0.000 0.759 344 L CB -0.295 41.776 42.059 0.020 0.000 0.903 344 L HN 0.664 nan 8.230 nan 0.000 0.435 345 E N 0.558 120.780 120.200 0.036 0.000 2.331 345 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 345 E C 1.436 178.056 176.600 0.033 0.000 1.008 345 E CA 0.889 57.303 56.400 0.023 0.000 0.843 345 E CB -0.071 29.635 29.700 0.010 0.000 0.761 345 E HN 0.353 nan 8.360 nan 0.000 0.507 346 D N -0.479 119.957 120.400 0.059 0.000 2.264 346 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 346 D C 0.049 176.392 176.300 0.072 0.000 0.966 346 D CA 1.281 55.312 54.000 0.052 0.000 0.864 346 D CB 0.085 40.878 40.800 -0.012 0.000 0.933 346 D HN 0.203 nan 8.370 nan 0.000 0.499 347 A N 0.490 123.352 122.820 0.071 0.000 3.204 347 A HA 0.198 4.518 4.320 -0.000 0.000 0.327 347 A C 0.173 177.732 177.584 -0.041 0.000 0.998 347 A CA -0.591 51.380 52.037 -0.108 0.000 0.891 347 A CB 0.176 18.878 19.000 -0.497 0.000 1.061 347 A HN -0.144 nan 8.150 nan 0.000 0.478 348 K N 0.713 121.113 120.400 0.000 0.000 2.436 348 K HA 0.318 4.638 4.320 -0.000 0.000 0.275 348 K C -0.419 176.186 176.600 0.007 0.000 0.999 348 K CA 0.193 56.481 56.287 0.003 0.000 0.980 348 K CB 0.575 33.081 32.500 0.009 0.000 0.919 348 K HN 0.308 nan 8.250 nan 0.000 0.484 349 V N 3.623 123.533 119.914 -0.006 0.000 2.439 349 V HA 0.133 4.253 4.120 -0.000 0.000 0.282 349 V C 0.011 176.098 176.094 -0.012 0.000 1.039 349 V CA -0.554 61.747 62.300 0.003 0.000 0.913 349 V CB 1.359 33.180 31.823 -0.004 0.000 0.983 349 V HN 0.922 nan 8.190 nan 0.000 0.460 350 S N 2.619 118.322 115.700 0.006 0.000 2.565 350 S HA 0.732 5.202 4.470 -0.000 0.000 0.290 350 S C 0.868 175.470 174.600 0.004 0.000 1.150 350 S CA 0.101 58.298 58.200 -0.006 0.000 1.058 350 S CB 1.543 64.749 63.200 0.010 0.000 1.032 350 S HN 2.032 nan 8.310 nan 0.000 0.510 351 G N 0.742 109.537 108.800 -0.008 0.000 2.157 351 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.248 351 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.248 351 G C 0.455 175.407 174.900 0.086 0.000 0.979 351 G CA -0.063 45.070 45.100 0.055 0.000 0.650 351 G HN 1.757 nan 8.290 nan 0.000 0.529 352 A N -0.357 122.400 122.820 -0.105 0.000 2.606 352 A HA 0.767 5.087 4.320 -0.000 0.000 0.290 352 A C 1.762 178.816 177.584 -0.883 0.000 1.174 352 A CA 1.303 53.206 52.037 -0.223 0.000 0.958 352 A CB -0.143 18.826 19.000 -0.052 0.000 1.194 352 A HN 2.506 nan 8.150 nan 0.000 0.526 353 G N -0.233 107.855 108.800 -1.186 0.000 2.660 353 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 353 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 353 G C -0.652 173.862 174.900 -0.642 0.000 1.345 353 G CA -0.524 43.831 45.100 -1.241 0.000 0.877 353 G HN 0.612 nan 8.290 nan 0.000 0.549 354 H N 1.337 120.254 119.070 -0.256 0.000 2.705 354 H HA 0.390 4.946 4.556 -0.000 0.000 0.291 354 H C 0.769 176.019 175.328 -0.130 0.000 1.085 354 H CA 0.151 56.105 56.048 -0.157 0.000 1.357 354 H CB 0.984 30.657 29.762 -0.147 0.000 1.419 354 H HN 0.666 nan 8.280 nan 0.000 0.462 355 E N 2.203 122.394 120.200 -0.015 0.000 2.392 355 E HA 0.358 4.708 4.350 -0.000 0.000 0.264 355 E C -0.058 176.541 176.600 -0.001 0.000 1.024 355 E CA -0.232 56.158 56.400 -0.017 0.000 0.903 355 E CB 0.570 30.256 29.700 -0.023 0.000 0.963 355 E HN 0.956 nan 8.360 nan 0.000 0.432 356 G N 1.393 110.197 108.800 0.007 0.000 2.462 356 G HA2 0.415 4.375 3.960 -0.000 0.000 0.424 356 G HA3 0.415 4.375 3.960 -0.000 0.000 0.424 356 G C -0.214 174.709 174.900 0.037 0.000 1.573 356 G CA -0.321 44.784 45.100 0.009 0.000 0.913 356 G HN 0.979 nan 8.290 nan 0.000 0.672 357 G N 0.559 109.396 108.800 0.062 0.000 2.384 357 G HA2 0.470 4.430 3.960 -0.000 0.000 0.150 357 G HA3 0.470 4.430 3.960 -0.000 0.000 0.150 357 G C -0.655 174.368 174.900 0.206 0.000 1.269 357 G CA -0.114 45.072 45.100 0.142 0.000 1.094 357 G HN 1.315 nan 8.290 nan 0.000 0.467 358 Y N 1.811 122.108 120.300 -0.005 0.000 2.550 358 Y HA 0.492 5.042 4.550 -0.000 0.000 0.343 358 Y C 1.305 177.199 175.900 -0.010 0.000 1.245 358 Y CA 0.034 58.130 58.100 -0.007 0.000 1.462 358 Y CB 1.045 39.508 38.460 0.006 0.000 1.340 358 Y HN 0.927 nan 8.280 nan 0.000 0.604 359 S N -0.058 115.703 115.700 0.102 0.000 2.607 359 S HA 0.797 5.267 4.470 -0.000 0.000 0.273 359 S C -0.929 173.704 174.600 0.054 0.000 1.148 359 S CA -0.851 57.383 58.200 0.057 0.000 0.833 359 S CB 2.159 65.352 63.200 -0.010 0.000 1.130 359 S HN 0.595 nan 8.310 nan 0.000 0.470 360 S N 0.495 116.245 115.700 0.082 0.000 2.543 360 S HA 0.676 5.146 4.470 -0.000 0.000 0.271 360 S C -1.462 173.215 174.600 0.128 0.000 1.148 360 S CA -0.701 57.564 58.200 0.109 0.000 0.914 360 S CB 0.971 64.262 63.200 0.152 0.000 1.096 360 S HN 0.771 nan 8.310 nan 0.000 0.471 361 M N 2.702 122.376 119.600 0.124 0.000 2.535 361 M HA 0.526 5.006 4.480 -0.000 0.000 0.314 361 M C -0.242 176.156 176.300 0.163 0.000 1.153 361 M CA -0.588 54.788 55.300 0.127 0.000 0.924 361 M CB 2.349 35.011 32.600 0.103 0.000 1.710 361 M HN 0.670 nan 8.290 nan 0.000 0.451 362 T N 0.648 115.306 114.554 0.173 0.000 2.838 362 T HA 0.486 4.836 4.350 -0.000 0.000 0.292 362 T C -1.662 173.112 174.700 0.122 0.000 1.113 362 T CA -0.792 61.407 62.100 0.165 0.000 1.008 362 T CB 2.002 70.995 68.868 0.208 0.000 1.259 362 T HN 0.687 nan 8.240 nan 0.000 0.520 363 K N 1.817 122.257 120.400 0.067 0.000 2.206 363 K HA 0.543 4.863 4.320 -0.000 0.000 0.264 363 K C 0.149 176.726 176.600 -0.038 0.000 0.967 363 K CA -0.575 55.705 56.287 -0.012 0.000 0.844 363 K CB 1.071 33.455 32.500 -0.194 0.000 1.099 363 K HN 0.804 nan 8.250 nan 0.000 0.441 364 T N 0.557 115.095 114.554 -0.027 0.000 2.849 364 T HA 0.234 4.584 4.350 -0.000 0.000 0.284 364 T C 1.378 175.984 174.700 -0.157 0.000 1.004 364 T CA -0.367 61.725 62.100 -0.014 0.000 1.021 364 T CB 1.412 70.320 68.868 0.066 0.000 1.013 364 T HN 0.646 nan 8.240 nan 0.000 0.527 365 G N 0.565 109.298 108.800 -0.112 0.000 2.448 365 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.219 365 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.219 365 G C 0.919 175.755 174.900 -0.107 0.000 1.127 365 G CA 0.758 45.769 45.100 -0.149 0.000 0.766 365 G HN 0.958 nan 8.290 nan 0.000 0.552 366 D N -1.407 118.980 120.400 -0.021 0.000 2.460 366 D HA 0.043 4.683 4.640 -0.000 0.000 0.229 366 D C -0.320 176.098 176.300 0.197 0.000 1.170 366 D CA -1.189 52.877 54.000 0.110 0.000 0.827 366 D CB -0.743 40.078 40.800 0.035 0.000 0.973 366 D HN 0.365 nan 8.370 nan 0.000 0.496 367 Y N -0.163 120.145 120.300 0.014 0.000 3.178 367 Y HA -0.274 4.275 4.550 -0.000 0.000 0.200 367 Y C 0.162 176.147 175.900 0.141 0.000 1.427 367 Y CA 0.417 58.559 58.100 0.069 0.000 1.250 367 Y CB -1.583 36.920 38.460 0.073 0.000 1.421 367 Y HN 0.110 nan 8.280 nan 0.000 0.506 368 K N 0.141 120.631 120.400 0.149 0.000 2.350 368 K HA 0.688 5.008 4.320 -0.000 0.000 0.241 368 K C -0.048 176.612 176.600 0.101 0.000 0.994 368 K CA -1.154 55.207 56.287 0.123 0.000 0.839 368 K CB 1.936 34.438 32.500 0.004 0.000 1.244 368 K HN 0.116 nan 8.250 nan 0.000 0.443 369 I N 1.065 121.599 120.570 -0.059 0.000 2.371 369 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 369 I C 0.729 176.488 176.117 -0.596 0.000 1.028 369 I CA -0.015 61.145 61.300 -0.233 0.000 1.345 369 I CB 1.225 39.032 38.000 -0.322 0.000 1.407 369 I HN 0.559 nan 8.210 nan 0.000 0.501 370 G N 5.070 113.656 108.800 -0.357 0.000 2.370 370 G HA2 0.704 4.664 3.960 -0.000 0.000 0.317 370 G HA3 0.704 4.664 3.960 -0.000 0.000 0.317 370 G C -0.896 173.767 174.900 -0.395 0.000 1.162 370 G CA -0.399 44.337 45.100 -0.607 0.000 0.922 370 G HN 0.746 nan 8.290 nan 0.000 0.454 371 A N 3.024 125.484 122.820 -0.599 0.000 2.356 371 A HA 0.755 5.075 4.320 -0.000 0.000 0.310 371 A C -0.414 177.180 177.584 0.016 0.000 1.075 371 A CA -0.582 51.364 52.037 -0.151 0.000 0.746 371 A CB 1.147 20.099 19.000 -0.081 0.000 1.221 371 A HN 0.672 nan 8.150 nan 0.000 0.443 372 L N 2.478 123.823 121.223 0.203 0.000 2.289 372 L HA 0.626 4.966 4.340 -0.000 0.000 0.285 372 L C -0.801 176.135 176.870 0.110 0.000 1.049 372 L CA -0.717 54.249 54.840 0.210 0.000 0.804 372 L CB 1.607 43.802 42.059 0.226 0.000 1.195 372 L HN 0.435 nan 8.230 nan 0.000 0.428 373 V N 2.598 122.562 119.914 0.083 0.000 2.623 373 V HA 0.230 4.350 4.120 -0.000 0.000 0.304 373 V C -0.144 175.987 176.094 0.062 0.000 1.054 373 V CA -0.934 61.403 62.300 0.061 0.000 0.882 373 V CB 1.944 33.787 31.823 0.034 0.000 1.002 373 V HN 0.701 nan 8.190 nan 0.000 0.424 374 E N 1.668 121.911 120.200 0.071 0.000 2.415 374 E HA 0.343 4.693 4.350 -0.000 0.000 0.262 374 E C -0.159 176.469 176.600 0.047 0.000 1.038 374 E CA 0.203 56.640 56.400 0.063 0.000 0.921 374 E CB 0.963 30.700 29.700 0.062 0.000 0.950 374 E HN 0.594 nan 8.360 nan 0.000 0.438 375 S N 1.032 116.761 115.700 0.047 0.000 2.569 375 S HA 0.261 4.731 4.470 -0.000 0.000 0.280 375 S C -1.775 172.849 174.600 0.040 0.000 1.111 375 S CA -0.849 57.353 58.200 0.003 0.000 0.887 375 S CB 1.592 64.747 63.200 -0.075 0.000 1.095 375 S HN 0.471 nan 8.310 nan 0.000 0.476 376 D N 2.244 122.666 120.400 0.038 0.000 2.620 376 D HA 0.373 5.013 4.640 -0.000 0.000 0.252 376 D C 0.117 176.534 176.300 0.195 0.000 1.207 376 D CA -0.583 53.527 54.000 0.182 0.000 0.884 376 D CB 0.629 41.564 40.800 0.225 0.000 1.262 376 D HN 0.400 nan 8.370 nan 0.000 0.552 377 F N 2.538 122.634 119.950 0.243 0.000 2.293 377 F HA 0.070 4.597 4.527 -0.000 0.000 0.300 377 F C 1.470 177.509 175.800 0.399 0.000 1.086 377 F CA 0.415 58.547 58.000 0.220 0.000 1.375 377 F CB -0.218 38.888 39.000 0.178 0.000 1.045 377 F HN 0.475 nan 8.300 nan 0.000 0.516 378 F N 1.272 121.436 119.950 0.357 0.000 3.018 378 F HA -0.342 4.185 4.527 -0.000 0.000 0.287 378 F C 1.385 177.318 175.800 0.221 0.000 0.813 378 F CA 0.433 58.584 58.000 0.252 0.000 1.209 378 F CB -1.701 37.451 39.000 0.254 0.000 1.321 378 F HN 0.278 nan 8.300 nan 0.000 0.477 379 N N 0.235 119.089 118.700 0.256 0.000 2.520 379 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 379 N C 1.076 176.597 175.510 0.018 0.000 1.068 379 N CA 1.393 54.541 53.050 0.162 0.000 0.911 379 N CB -0.071 38.551 38.487 0.225 0.000 0.961 379 N HN 0.617 nan 8.380 nan 0.000 0.446 380 D N -0.488 119.852 120.400 -0.100 0.000 2.599 380 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 380 D C 1.011 177.099 176.300 -0.353 0.000 1.313 380 D CA 0.270 54.173 54.000 -0.160 0.000 0.815 380 D CB 0.227 40.964 40.800 -0.105 0.000 1.077 380 D HN 0.318 nan 8.370 nan 0.000 0.492 381 G N 0.701 109.067 108.800 -0.724 0.000 2.596 381 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.295 381 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.295 381 G C 1.243 175.551 174.900 -0.986 0.000 1.240 381 G CA 1.197 45.456 45.100 -1.401 0.000 0.985 381 G HN 0.557 nan 8.290 nan 0.000 0.555 382 T N 0.072 114.372 114.554 -0.423 0.000 3.113 382 T HA 0.422 4.772 4.350 -0.000 0.000 0.263 382 T C 1.555 176.194 174.700 -0.101 0.000 1.143 382 T CA 1.349 63.392 62.100 -0.095 0.000 1.090 382 T CB -0.401 68.475 68.868 0.014 0.000 0.922 382 T HN 1.811 nan 8.240 nan 0.000 0.521 383 G N 1.669 110.377 108.800 -0.154 0.000 2.684 383 G HA2 0.295 4.255 3.960 -0.000 0.000 0.255 383 G HA3 0.295 4.255 3.960 -0.000 0.000 0.255 383 G C 0.801 175.628 174.900 -0.122 0.000 1.219 383 G CA -0.374 44.655 45.100 -0.117 0.000 0.901 383 G HN 0.524 nan 8.290 nan 0.000 0.548 384 K N -0.794 119.526 120.400 -0.134 0.000 2.362 384 K HA -0.062 4.258 4.320 -0.000 0.000 0.200 384 K C 1.373 177.806 176.600 -0.279 0.000 1.046 384 K CA 1.367 57.534 56.287 -0.199 0.000 0.952 384 K CB 0.023 32.404 32.500 -0.199 0.000 0.753 384 K HN 0.316 nan 8.250 nan 0.000 0.466 385 N N 0.880 119.461 118.700 -0.197 0.000 2.336 385 N HA 0.040 4.780 4.740 -0.000 0.000 0.189 385 N C -0.771 174.677 175.510 -0.102 0.000 1.113 385 N CA -0.097 52.847 53.050 -0.176 0.000 0.858 385 N CB 0.395 38.821 38.487 -0.101 0.000 0.970 385 N HN 0.066 nan 8.380 nan 0.000 0.471 386 S N 1.131 116.811 115.700 -0.032 0.000 2.443 386 S HA 0.095 4.565 4.470 -0.000 0.000 0.284 386 S C -0.586 174.133 174.600 0.198 0.000 1.206 386 S CA -0.249 58.005 58.200 0.089 0.000 1.074 386 S CB -0.269 62.978 63.200 0.080 0.000 0.963 386 S HN 0.176 nan 8.310 nan 0.000 0.501 387 Y N 2.971 123.393 120.300 0.202 0.000 2.425 387 Y HA 0.265 4.815 4.550 -0.000 0.000 0.331 387 Y C 1.158 177.243 175.900 0.309 0.000 1.157 387 Y CA -0.110 58.036 58.100 0.077 0.000 1.372 387 Y CB 0.558 38.883 38.460 -0.225 0.000 1.253 387 Y HN 0.333 nan 8.280 nan 0.000 0.536 388 R N 2.301 123.036 120.500 0.391 0.000 2.494 388 R HA 0.801 5.141 4.340 -0.000 0.000 0.305 388 R C -0.757 175.766 176.300 0.371 0.000 0.959 388 R CA -1.011 55.288 56.100 0.331 0.000 0.864 388 R CB 1.576 31.990 30.300 0.190 0.000 1.159 388 R HN 0.736 nan 8.270 nan 0.000 0.446 389 A N 3.165 126.193 122.820 0.347 0.000 2.387 389 A HA 0.862 5.182 4.320 -0.000 0.000 0.298 389 A C -0.697 177.020 177.584 0.221 0.000 1.165 389 A CA -0.777 51.471 52.037 0.352 0.000 0.814 389 A CB 1.416 20.639 19.000 0.372 0.000 1.357 389 A HN 0.620 nan 8.150 nan 0.000 0.443 390 I N 1.357 122.055 120.570 0.212 0.000 2.478 390 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 390 I C -1.040 175.164 176.117 0.144 0.000 1.042 390 I CA -0.516 60.878 61.300 0.155 0.000 1.067 390 I CB 1.670 39.739 38.000 0.116 0.000 1.233 390 I HN 0.378 nan 8.210 nan 0.000 0.431 391 I N 5.208 125.829 120.570 0.085 0.000 2.440 391 I HA 0.175 4.345 4.170 -0.000 0.000 0.294 391 I C -0.284 175.864 176.117 0.051 0.000 0.995 391 I CA -0.381 60.941 61.300 0.037 0.000 1.306 391 I CB 1.476 39.475 38.000 -0.002 0.000 1.407 391 I HN 0.665 nan 8.210 nan 0.000 0.501 392 W N 7.497 128.605 121.300 -0.320 0.000 2.433 392 W HA 0.462 5.122 4.660 -0.000 0.000 0.315 392 W C -1.058 175.209 176.519 -0.419 0.000 1.087 392 W CA -0.692 56.409 57.345 -0.407 0.000 1.205 392 W CB 1.383 30.446 29.460 -0.662 0.000 1.288 392 W HN 0.535 nan 8.180 nan 0.000 0.504 393 R N 4.605 124.590 120.500 -0.858 0.000 2.686 393 R HA 0.543 4.883 4.340 -0.000 0.000 0.286 393 R C -0.898 174.688 176.300 -1.189 0.000 0.969 393 R CA -1.102 54.522 56.100 -0.792 0.000 0.898 393 R CB 2.831 32.956 30.300 -0.291 0.000 1.183 393 R HN 0.493 nan 8.270 nan 0.000 0.456 394 R N 2.113 122.139 120.500 -0.791 0.000 2.621 394 R HA 0.515 4.855 4.340 -0.000 0.000 0.292 394 R C -1.311 174.826 176.300 -0.272 0.000 0.969 394 R CA -0.590 55.153 56.100 -0.595 0.000 0.887 394 R CB 1.384 31.582 30.300 -0.170 0.000 1.180 394 R HN 0.477 nan 8.270 nan 0.000 0.450 395 F N -0.332 119.576 119.950 -0.071 0.000 2.619 395 F HA 0.494 5.020 4.527 -0.000 0.000 0.308 395 F C -0.658 175.259 175.800 0.194 0.000 1.097 395 F CA -1.586 56.423 58.000 0.016 0.000 0.953 395 F CB 0.769 39.592 39.000 -0.296 0.000 1.287 395 F HN 0.375 nan 8.300 nan 0.000 0.446 396 N N 1.596 120.612 118.700 0.527 0.000 2.405 396 N HA 0.298 5.038 4.740 -0.000 0.000 0.269 396 N C 0.390 176.146 175.510 0.410 0.000 1.249 396 N CA -0.745 52.536 53.050 0.386 0.000 0.974 396 N CB 0.608 39.278 38.487 0.305 0.000 1.204 396 N HN 0.881 nan 8.380 nan 0.000 0.565 397 L N -0.796 120.572 121.223 0.241 0.000 2.141 397 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 397 L C 2.501 179.488 176.870 0.196 0.000 1.094 397 L CA 1.257 56.191 54.840 0.156 0.000 0.763 397 L CB -0.534 41.538 42.059 0.022 0.000 0.908 397 L HN 0.739 nan 8.230 nan 0.000 0.437 398 S N -0.470 115.361 115.700 0.218 0.000 2.370 398 S HA -0.278 4.192 4.470 -0.000 0.000 0.226 398 S C 1.785 176.511 174.600 0.210 0.000 1.033 398 S CA 1.344 59.657 58.200 0.190 0.000 1.011 398 S CB -0.456 62.859 63.200 0.191 0.000 0.852 398 S HN 0.556 nan 8.310 nan 0.000 0.457 399 W N 1.737 123.114 121.300 0.128 0.000 2.338 399 W HA -0.071 4.589 4.660 -0.000 0.000 0.304 399 W C 1.782 178.298 176.519 -0.005 0.000 1.212 399 W CA 1.716 59.111 57.345 0.083 0.000 1.264 399 W CB -0.410 29.133 29.460 0.139 0.000 1.142 399 W HN 0.332 nan 8.180 nan 0.000 0.512 400 I N 0.046 120.669 120.570 0.088 0.000 2.202 400 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 400 I C 2.309 178.341 176.117 -0.142 0.000 1.091 400 I CA 1.363 62.585 61.300 -0.131 0.000 1.368 400 I CB -0.804 37.221 38.000 0.041 0.000 1.058 400 I HN -0.035 nan 8.210 nan 0.000 0.410 401 L N 0.306 121.514 121.223 -0.025 0.000 2.156 401 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 401 L C 1.824 178.664 176.870 -0.049 0.000 1.095 401 L CA 0.992 55.832 54.840 0.000 0.000 0.770 401 L CB -0.524 41.571 42.059 0.061 0.000 0.914 401 L HN 0.304 nan 8.230 nan 0.000 0.439 402 N N 0.283 118.931 118.700 -0.087 0.000 2.398 402 N HA 0.032 4.772 4.740 -0.000 0.000 0.188 402 N C 0.871 176.266 175.510 -0.190 0.000 1.122 402 N CA 0.302 53.291 53.050 -0.102 0.000 0.866 402 N CB 0.258 38.717 38.487 -0.048 0.000 0.970 402 N HN 0.239 nan 8.380 nan 0.000 0.462 403 G N 2.167 110.792 108.800 -0.291 0.000 2.667 403 G HA2 0.179 4.139 3.960 -0.000 0.000 0.250 403 G HA3 0.179 4.139 3.960 -0.000 0.000 0.250 403 G C -2.303 172.481 174.900 -0.192 0.000 1.212 403 G CA -0.610 44.298 45.100 -0.320 0.000 0.874 403 G HN 0.021 nan 8.290 nan 0.000 0.561 404 P HA 0.081 nan 4.420 nan 0.000 0.272 404 P C -0.085 177.044 177.300 -0.284 0.000 1.223 404 P CA -0.156 62.822 63.100 -0.204 0.000 0.784 404 P CB 0.712 32.284 31.700 -0.212 0.000 0.923 405 N N -1.483 117.056 118.700 -0.268 0.000 2.948 405 N HA -0.107 4.633 4.740 -0.000 0.000 0.239 405 N C -0.043 175.403 175.510 -0.107 0.000 0.954 405 N CA 0.813 53.687 53.050 -0.294 0.000 0.941 405 N CB -1.362 36.687 38.487 -0.729 0.000 1.101 405 N HN 0.526 nan 8.380 nan 0.000 0.579 406 N N 0.000 118.667 118.700 -0.054 0.000 1.763 406 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 406 N CA 0.000 53.059 53.050 0.014 0.000 0.885 406 N CB 0.000 38.508 38.487 0.035 0.000 1.341 406 N HN 0.000 nan 8.380 nan 0.000 0.667