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 2amq_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SG 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.626 174.600 0.043 0.000 1.055 1 S CA 0.000 58.216 58.200 0.026 0.000 1.107 1 S CB 0.000 63.219 63.200 0.032 0.000 0.593 2 G N 1.339 110.176 108.800 0.062 0.000 2.757 2 G HA2 0.181 4.141 3.960 0.001 0.000 0.638 2 G HA3 0.181 4.141 3.960 0.001 0.000 0.638 2 G C -1.029 173.984 174.900 0.188 0.000 1.344 2 G CA -0.314 44.838 45.100 0.087 0.000 0.855 2 G HN 1.350 nan 8.290 nan 0.000 0.537 3 F N 1.115 121.037 119.950 -0.046 0.000 2.787 3 F HA 0.681 5.208 4.527 0.000 0.000 0.340 3 F C -0.055 175.730 175.800 -0.025 0.000 1.232 3 F CA -0.873 57.080 58.000 -0.079 0.000 1.051 3 F CB 1.363 40.279 39.000 -0.139 0.000 1.330 3 F HN 0.593 nan 8.300 nan 0.000 0.522 4 R N 3.053 123.283 120.500 -0.449 0.000 2.803 4 R HA 0.353 4.693 4.340 0.001 0.000 0.276 4 R C -0.767 175.404 176.300 -0.214 0.000 0.978 4 R CA -1.157 54.805 56.100 -0.231 0.000 0.939 4 R CB 2.130 32.350 30.300 -0.133 0.000 1.179 4 R HN 0.629 nan 8.270 nan 0.000 0.472 5 K N 3.912 124.335 120.400 0.039 0.000 2.150 5 K HA 0.186 4.507 4.320 0.001 0.000 0.261 5 K C 0.026 176.567 176.600 -0.097 0.000 1.127 5 K CA -0.077 56.246 56.287 0.060 0.000 0.989 5 K CB -0.036 32.443 32.500 -0.034 0.000 1.475 5 K HN 0.464 nan 8.250 nan 0.000 0.391 6 M N 1.415 120.928 119.600 -0.144 0.000 2.409 6 M HA 0.580 5.060 4.480 0.001 0.000 0.329 6 M C -0.453 175.679 176.300 -0.280 0.000 1.180 6 M CA -0.729 54.457 55.300 -0.191 0.000 1.053 6 M CB 1.731 34.211 32.600 -0.200 0.000 1.586 6 M HN 0.299 nan 8.290 nan 0.000 0.461 7 A N 1.910 124.587 122.820 -0.237 0.000 2.269 7 A HA 0.821 5.141 4.320 0.001 0.000 0.327 7 A C -0.892 176.515 177.584 -0.296 0.000 1.112 7 A CA -0.736 51.139 52.037 -0.269 0.000 0.865 7 A CB 0.510 19.428 19.000 -0.137 0.000 1.227 7 A HN 0.781 nan 8.150 nan 0.000 0.498 8 F N 0.199 120.097 119.950 -0.086 0.000 2.410 8 F HA 0.380 4.907 4.527 0.000 0.000 0.334 8 F C -1.724 174.162 175.800 0.143 0.000 1.134 8 F CA -1.412 56.610 58.000 0.036 0.000 1.227 8 F CB 0.216 39.269 39.000 0.088 0.000 1.194 8 F HN 0.272 nan 8.300 nan 0.000 0.571 9 P HA 0.002 nan 4.420 nan 0.000 0.265 9 P C 0.109 177.584 177.300 0.291 0.000 1.193 9 P CA 0.258 63.489 63.100 0.219 0.000 0.765 9 P CB 0.646 32.441 31.700 0.160 0.000 0.823 10 S N 1.228 117.066 115.700 0.231 0.000 2.548 10 S HA 0.039 4.509 4.470 0.001 0.000 0.215 10 S C 2.070 176.682 174.600 0.020 0.000 0.976 10 S CA 0.418 58.728 58.200 0.182 0.000 0.908 10 S CB -0.839 62.487 63.200 0.210 0.000 0.781 10 S HN 0.485 nan 8.310 nan 0.000 0.519 11 G N 2.672 111.495 108.800 0.037 0.000 2.513 11 G HA2 -0.257 3.703 3.960 0.001 0.000 0.219 11 G HA3 -0.257 3.703 3.960 0.001 0.000 0.219 11 G C 1.482 176.364 174.900 -0.030 0.000 1.160 11 G CA 0.947 46.053 45.100 0.010 0.000 0.767 11 G HN 0.564 nan 8.290 nan 0.000 0.571 12 K N -0.277 120.088 120.400 -0.058 0.000 2.209 12 K HA -0.007 4.313 4.320 0.001 0.000 0.204 12 K C 2.504 179.037 176.600 -0.112 0.000 1.048 12 K CA 1.006 57.244 56.287 -0.081 0.000 0.940 12 K CB -0.081 32.363 32.500 -0.094 0.000 0.729 12 K HN 0.303 nan 8.250 nan 0.000 0.451 13 V N 1.128 120.915 119.914 -0.212 0.000 2.535 13 V HA -0.134 3.986 4.120 0.001 0.000 0.246 13 V C 1.764 177.822 176.094 -0.060 0.000 1.045 13 V CA 1.334 63.527 62.300 -0.178 0.000 1.058 13 V CB -0.296 31.240 31.823 -0.479 0.000 0.689 13 V HN 0.276 nan 8.190 nan 0.000 0.461 14 E N 1.112 121.286 120.200 -0.044 0.000 2.097 14 E HA -0.191 4.159 4.350 0.001 0.000 0.196 14 E C 2.100 178.712 176.600 0.019 0.000 1.000 14 E CA 1.379 57.783 56.400 0.007 0.000 0.804 14 E CB -0.428 29.284 29.700 0.021 0.000 0.740 14 E HN 0.623 nan 8.360 nan 0.000 0.454 15 G N -0.465 108.336 108.800 0.001 0.000 2.990 15 G HA2 -0.115 3.846 3.960 0.001 0.000 0.206 15 G HA3 -0.115 3.846 3.960 0.001 0.000 0.206 15 G C 0.873 175.768 174.900 -0.009 0.000 1.169 15 G CA 0.171 45.271 45.100 -0.000 0.000 0.819 15 G HN 0.264 nan 8.290 nan 0.000 0.517 16 C N -0.285 119.026 119.300 0.019 0.000 3.724 16 C HA 0.411 4.872 4.460 0.001 0.000 0.327 16 C C 0.530 175.590 174.990 0.117 0.000 1.490 16 C CA -0.795 58.245 59.018 0.037 0.000 1.825 16 C CB -0.370 27.354 27.740 -0.027 0.000 2.613 16 C HN 0.269 nan 8.230 nan 0.000 0.692 17 M N 2.705 122.358 119.600 0.088 0.000 2.188 17 M HA 0.407 4.887 4.480 0.001 0.000 0.354 17 M C -0.018 176.345 176.300 0.106 0.000 1.342 17 M CA 0.469 55.813 55.300 0.074 0.000 1.117 17 M CB 0.147 32.775 32.600 0.047 0.000 1.670 17 M HN 0.259 nan 8.290 nan 0.000 0.466 18 V N 1.327 121.281 119.914 0.067 0.000 3.167 18 V HA 0.658 4.778 4.120 0.001 0.000 0.310 18 V C -0.859 175.224 176.094 -0.019 0.000 1.207 18 V CA -1.073 61.239 62.300 0.020 0.000 1.059 18 V CB 2.118 33.910 31.823 -0.051 0.000 1.079 18 V HN 0.825 nan 8.190 nan 0.000 0.446 19 Q N 0.363 120.140 119.800 -0.039 0.000 2.274 19 Q HA 0.764 5.104 4.340 0.001 0.000 0.260 19 Q C -1.782 174.186 176.000 -0.054 0.000 0.974 19 Q CA -0.650 55.134 55.803 -0.032 0.000 0.876 19 Q CB 2.137 30.867 28.738 -0.013 0.000 1.297 19 Q HN 0.790 nan 8.270 nan 0.000 0.446 20 V N 2.874 122.762 119.914 -0.043 0.000 2.577 20 V HA 0.483 4.604 4.120 0.001 0.000 0.303 20 V C -0.634 175.456 176.094 -0.007 0.000 1.042 20 V CA -0.582 61.698 62.300 -0.034 0.000 0.872 20 V CB 2.103 33.895 31.823 -0.052 0.000 0.998 20 V HN 0.852 nan 8.190 nan 0.000 0.423 21 T N 3.110 117.669 114.554 0.009 0.000 2.893 21 T HA 0.616 4.966 4.350 0.001 0.000 0.291 21 T C -1.120 173.574 174.700 -0.009 0.000 1.028 21 T CA -0.440 61.661 62.100 0.001 0.000 0.995 21 T CB 1.729 70.589 68.868 -0.014 0.000 1.051 21 T HN 0.829 nan 8.240 nan 0.000 0.470 22 C N 2.264 121.535 119.300 -0.047 0.000 2.811 22 C HA 0.730 5.190 4.460 0.001 0.000 0.352 22 C C 1.138 176.060 174.990 -0.115 0.000 1.098 22 C CA 0.923 59.849 59.018 -0.153 0.000 1.295 22 C CB -0.087 27.538 27.740 -0.192 0.000 1.758 22 C HN 1.329 nan 8.230 nan 0.000 0.488 23 G N 4.902 113.619 108.800 -0.139 0.000 2.591 23 G HA2 -0.263 3.697 3.960 0.001 0.000 0.298 23 G HA3 -0.263 3.697 3.960 0.001 0.000 0.298 23 G C 0.750 175.617 174.900 -0.054 0.000 1.195 23 G CA 1.313 46.358 45.100 -0.091 0.000 0.989 23 G HN 2.059 nan 8.290 nan 0.000 0.551 24 T N -2.260 112.276 114.554 -0.031 0.000 3.174 24 T HA 0.543 4.893 4.350 0.001 0.000 0.269 24 T C 0.469 175.171 174.700 0.003 0.000 1.017 24 T CA 1.088 63.180 62.100 -0.013 0.000 0.899 24 T CB 0.266 69.130 68.868 -0.007 0.000 1.077 24 T HN 0.798 nan 8.240 nan 0.000 0.552 25 T N 2.479 117.035 114.554 0.004 0.000 2.771 25 T HA 0.576 4.927 4.350 0.001 0.000 0.281 25 T C -0.532 174.179 174.700 0.018 0.000 0.982 25 T CA -0.374 61.741 62.100 0.026 0.000 0.978 25 T CB 1.606 70.502 68.868 0.048 0.000 0.930 25 T HN 0.190 nan 8.240 nan 0.000 0.447 26 T N 4.468 119.039 114.554 0.029 0.000 2.848 26 T HA 0.705 5.056 4.350 0.001 0.000 0.285 26 T C -0.813 173.904 174.700 0.028 0.000 0.995 26 T CA -0.710 61.402 62.100 0.021 0.000 0.970 26 T CB 0.901 69.784 68.868 0.025 0.000 0.976 26 T HN 0.513 nan 8.240 nan 0.000 0.441 27 L N 0.718 121.940 121.223 -0.002 0.000 2.503 27 L HA 0.733 5.073 4.340 0.001 0.000 0.248 27 L C -0.718 176.127 176.870 -0.042 0.000 1.126 27 L CA -1.190 53.640 54.840 -0.015 0.000 0.929 27 L CB 0.596 42.620 42.059 -0.059 0.000 1.544 27 L HN 0.300 nan 8.230 nan 0.000 0.404 28 N N -0.368 118.295 118.700 -0.063 0.000 2.493 28 N HA 0.682 5.422 4.740 0.001 0.000 0.275 28 N C -0.462 174.992 175.510 -0.093 0.000 1.186 28 N CA 0.148 53.159 53.050 -0.065 0.000 0.978 28 N CB 1.657 40.106 38.487 -0.064 0.000 1.184 28 N HN 0.994 nan 8.380 nan 0.000 0.487 29 G N -0.117 108.641 108.800 -0.070 0.000 2.612 29 G HA2 0.506 4.467 3.960 0.001 0.000 0.298 29 G HA3 0.506 4.467 3.960 0.001 0.000 0.298 29 G C -1.587 173.293 174.900 -0.033 0.000 1.336 29 G CA -0.444 44.612 45.100 -0.074 0.000 0.953 29 G HN 0.372 nan 8.290 nan 0.000 0.482 30 L N 1.181 122.392 121.223 -0.021 0.000 2.287 30 L HA 0.722 5.062 4.340 0.001 0.000 0.287 30 L C -1.292 175.661 176.870 0.137 0.000 1.022 30 L CA -1.024 53.800 54.840 -0.026 0.000 0.814 30 L CB 1.125 43.044 42.059 -0.232 0.000 1.217 30 L HN 0.568 nan 8.230 nan 0.000 0.420 31 W N 8.001 129.251 121.300 -0.083 0.000 2.283 31 W HA 0.618 5.278 4.660 0.000 0.000 0.317 31 W C -1.878 174.603 176.519 -0.064 0.000 1.042 31 W CA -1.353 55.958 57.345 -0.057 0.000 1.348 31 W CB 0.652 30.081 29.460 -0.052 0.000 1.216 31 W HN 0.362 nan 8.180 nan 0.000 0.404 32 L N 8.114 129.372 121.223 0.058 0.000 2.381 32 L HA 0.348 4.688 4.340 0.001 0.000 0.274 32 L C 0.428 177.274 176.870 -0.040 0.000 0.988 32 L CA -0.835 53.919 54.840 -0.144 0.000 0.824 32 L CB 1.760 43.636 42.059 -0.305 0.000 1.263 32 L HN 0.394 nan 8.230 nan 0.000 0.410 33 D N 1.783 122.102 120.400 -0.134 0.000 3.771 33 D HA -0.282 4.359 4.640 0.001 0.000 0.145 33 D C 0.439 176.773 176.300 0.056 0.000 0.892 33 D CA 2.090 56.068 54.000 -0.037 0.000 1.080 33 D CB -0.361 40.481 40.800 0.070 0.000 0.498 33 D HN 0.951 nan 8.370 nan 0.000 0.499 34 D N 0.577 121.059 120.400 0.137 0.000 2.525 34 D HA 0.183 4.823 4.640 0.001 0.000 0.229 34 D C -0.404 175.994 176.300 0.163 0.000 1.202 34 D CA 0.046 54.173 54.000 0.211 0.000 0.828 34 D CB -0.086 40.788 40.800 0.122 0.000 1.008 34 D HN 0.177 nan 8.370 nan 0.000 0.493 35 T N -0.407 114.250 114.554 0.171 0.000 2.861 35 T HA 0.494 4.844 4.350 0.001 0.000 0.287 35 T C -0.514 174.175 174.700 -0.019 0.000 1.003 35 T CA -0.639 61.443 62.100 -0.030 0.000 0.977 35 T CB 2.547 71.302 68.868 -0.189 0.000 0.996 35 T HN -0.130 nan 8.240 nan 0.000 0.448 36 V N 3.344 123.131 119.914 -0.212 0.000 2.448 36 V HA 0.486 4.606 4.120 0.001 0.000 0.295 36 V C -1.310 174.581 176.094 -0.339 0.000 1.025 36 V CA -0.896 61.311 62.300 -0.156 0.000 0.859 36 V CB 0.952 32.662 31.823 -0.188 0.000 0.988 36 V HN 0.807 nan 8.190 nan 0.000 0.431 37 Y N 3.590 123.820 120.300 -0.117 0.000 2.360 37 Y HA 0.728 5.278 4.550 0.000 0.000 0.337 37 Y C 0.396 176.173 175.900 -0.205 0.000 1.039 37 Y CA -0.718 57.282 58.100 -0.167 0.000 1.109 37 Y CB 1.810 40.148 38.460 -0.203 0.000 1.201 37 Y HN 0.884 nan 8.280 nan 0.000 0.458 38 C N 1.373 120.617 119.300 -0.094 0.000 3.285 38 C HA 0.672 5.133 4.460 0.001 0.000 0.325 38 C C -3.118 171.721 174.990 -0.251 0.000 1.304 38 C CA -2.772 56.134 59.018 -0.186 0.000 1.319 38 C CB 1.788 29.416 27.740 -0.186 0.000 1.640 38 C HN 0.543 nan 8.230 nan 0.000 0.477 39 P HA 0.217 nan 4.420 nan 0.000 0.264 39 P C 0.747 177.822 177.300 -0.374 0.000 1.193 39 P CA 0.122 62.911 63.100 -0.518 0.000 0.763 39 P CB 0.440 31.587 31.700 -0.922 0.000 0.810 40 R N 4.282 124.656 120.500 -0.210 0.000 2.241 40 R HA -0.172 4.168 4.340 0.001 0.000 0.224 40 R C 1.514 177.773 176.300 -0.068 0.000 1.101 40 R CA 1.274 57.265 56.100 -0.181 0.000 0.995 40 R CB -0.932 29.194 30.300 -0.291 0.000 0.870 40 R HN 0.605 nan 8.270 nan 0.000 0.463 41 H N -0.052 119.022 119.070 0.006 0.000 2.563 41 H HA 0.034 4.590 4.556 0.000 0.000 0.272 41 H C 1.605 177.027 175.328 0.157 0.000 1.005 41 H CA 0.728 56.917 56.048 0.234 0.000 1.171 41 H CB -0.069 29.835 29.762 0.237 0.000 1.351 41 H HN 0.168 nan 8.280 nan 0.000 0.602 42 V N 2.423 122.268 119.914 -0.114 0.000 2.720 42 V HA -0.190 3.930 4.120 0.001 0.000 0.256 42 V C 2.303 178.445 176.094 0.081 0.000 1.082 42 V CA 1.466 63.744 62.300 -0.036 0.000 1.101 42 V CB -0.673 31.122 31.823 -0.047 0.000 0.693 42 V HN 0.629 nan 8.190 nan 0.000 0.479 43 I N -1.950 118.712 120.570 0.152 0.000 3.419 43 I HA 0.119 4.289 4.170 0.001 0.000 0.286 43 I C 1.086 177.267 176.117 0.106 0.000 1.268 43 I CA -0.180 61.197 61.300 0.127 0.000 1.414 43 I CB -0.864 37.251 38.000 0.192 0.000 1.074 43 I HN 0.186 nan 8.210 nan 0.000 0.457 44 C N 0.934 120.331 119.300 0.161 0.000 2.500 44 C HA 0.470 4.930 4.460 0.001 0.000 0.367 44 C C 1.095 176.117 174.990 0.054 0.000 1.283 44 C CA -0.215 58.859 59.018 0.094 0.000 2.456 44 C CB 0.928 28.738 27.740 0.117 0.000 2.457 44 C HN 0.445 nan 8.230 nan 0.000 0.632 45 T N -0.606 113.960 114.554 0.019 0.000 2.864 45 T HA 0.515 4.865 4.350 0.001 0.000 0.276 45 T C 1.128 175.836 174.700 0.014 0.000 1.006 45 T CA 0.281 62.387 62.100 0.009 0.000 0.970 45 T CB 0.891 69.753 68.868 -0.010 0.000 1.420 45 T HN 0.775 nan 8.240 nan 0.000 0.601 46 A N 0.226 123.051 122.820 0.008 0.000 1.929 46 A HA 0.033 4.354 4.320 0.001 0.000 0.216 46 A C 1.705 179.288 177.584 -0.001 0.000 1.176 46 A CA 1.554 53.596 52.037 0.008 0.000 0.628 46 A CB -0.617 18.387 19.000 0.007 0.000 0.816 46 A HN 0.794 nan 8.150 nan 0.000 0.444 47 E N 0.682 120.876 120.200 -0.009 0.000 2.502 47 E HA 0.013 4.364 4.350 0.001 0.000 0.194 47 E C 0.505 177.088 176.600 -0.029 0.000 1.062 47 E CA 0.646 57.036 56.400 -0.017 0.000 0.867 47 E CB -0.052 29.637 29.700 -0.018 0.000 0.888 47 E HN 0.547 nan 8.360 nan 0.000 0.510 48 D N -0.059 120.322 120.400 -0.033 0.000 2.354 48 D HA 0.082 4.722 4.640 0.001 0.000 0.209 48 D C 1.331 177.587 176.300 -0.073 0.000 1.015 48 D CA 0.278 54.240 54.000 -0.063 0.000 0.867 48 D CB 0.120 40.878 40.800 -0.071 0.000 0.933 48 D HN 0.246 nan 8.370 nan 0.000 0.520 49 M N 0.201 119.781 119.600 -0.034 0.000 2.557 49 M HA -0.048 4.432 4.480 0.001 0.000 0.259 49 M C 1.713 177.998 176.300 -0.026 0.000 1.086 49 M CA 0.578 55.867 55.300 -0.018 0.000 1.096 49 M CB 0.272 32.874 32.600 0.002 0.000 1.424 49 M HN 0.016 nan 8.290 nan 0.000 0.488 50 L N -0.336 120.865 121.223 -0.035 0.000 2.316 50 L HA 0.168 4.508 4.340 0.001 0.000 0.207 50 L C 0.844 177.691 176.870 -0.039 0.000 1.070 50 L CA 1.461 56.283 54.840 -0.029 0.000 0.820 50 L CB 0.231 42.276 42.059 -0.024 0.000 0.992 50 L HN 0.239 nan 8.230 nan 0.000 0.466 51 N N 0.330 118.994 118.700 -0.061 0.000 2.651 51 N HA 0.201 4.942 4.740 0.001 0.000 0.277 51 N C -2.665 172.773 175.510 -0.120 0.000 1.787 51 N CA -0.981 52.028 53.050 -0.068 0.000 0.818 51 N CB 0.776 39.234 38.487 -0.047 0.000 1.316 51 N HN 0.077 nan 8.380 nan 0.000 0.503 52 P HA 0.056 nan 4.420 nan 0.000 0.271 52 P C -1.103 175.972 177.300 -0.375 0.000 1.216 52 P CA -0.053 62.816 63.100 -0.386 0.000 0.776 52 P CB 0.883 32.144 31.700 -0.732 0.000 0.881 53 N N 2.552 121.084 118.700 -0.280 0.000 2.936 53 N HA 0.074 4.814 4.740 0.001 0.000 0.243 53 N C 0.812 176.259 175.510 -0.105 0.000 1.149 53 N CA -0.492 52.478 53.050 -0.133 0.000 0.914 53 N CB -0.077 38.375 38.487 -0.058 0.000 1.179 53 N HN 0.270 nan 8.380 nan 0.000 0.502 54 Y N 1.221 121.550 120.300 0.048 0.000 2.139 54 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 54 Y C 2.220 178.154 175.900 0.057 0.000 1.179 54 Y CA 1.696 59.833 58.100 0.061 0.000 1.161 54 Y CB 0.151 38.656 38.460 0.074 0.000 0.970 54 Y HN 0.518 nan 8.280 nan 0.000 0.511 55 E N 0.120 120.434 120.200 0.191 0.000 2.085 55 E HA -0.258 4.092 4.350 0.001 0.000 0.194 55 E C 1.694 178.347 176.600 0.088 0.000 0.994 55 E CA 1.738 58.213 56.400 0.124 0.000 0.801 55 E CB -0.152 29.601 29.700 0.088 0.000 0.743 55 E HN 0.449 nan 8.360 nan 0.000 0.453 56 D N -0.858 119.576 120.400 0.057 0.000 2.149 56 D HA -0.072 4.568 4.640 0.001 0.000 0.201 56 D C 1.821 178.141 176.300 0.032 0.000 0.972 56 D CA 0.705 54.724 54.000 0.032 0.000 0.835 56 D CB 0.093 40.896 40.800 0.005 0.000 0.966 56 D HN 0.163 nan 8.370 nan 0.000 0.476 57 L N -0.167 121.078 121.223 0.037 0.000 2.093 57 L HA -0.079 4.261 4.340 0.001 0.000 0.208 57 L C 2.236 179.151 176.870 0.075 0.000 1.085 57 L CA 0.373 55.236 54.840 0.037 0.000 0.755 57 L CB -0.320 41.756 42.059 0.029 0.000 0.904 57 L HN 0.197 nan 8.230 nan 0.000 0.435 58 L N -0.036 121.267 121.223 0.133 0.000 2.072 58 L HA -0.144 4.196 4.340 0.001 0.000 0.205 58 L C 2.254 179.216 176.870 0.154 0.000 1.079 58 L CA 1.435 56.381 54.840 0.176 0.000 0.752 58 L CB -0.361 41.831 42.059 0.222 0.000 0.906 58 L HN 0.080 nan 8.230 nan 0.000 0.436 59 I N -0.325 120.314 120.570 0.115 0.000 2.657 59 I HA -0.263 3.907 4.170 0.001 0.000 0.261 59 I C 1.997 178.153 176.117 0.065 0.000 1.212 59 I CA 1.292 62.650 61.300 0.096 0.000 1.453 59 I CB -0.247 37.790 38.000 0.062 0.000 1.092 59 I HN 0.222 nan 8.210 nan 0.000 0.452 60 R N 0.195 120.716 120.500 0.035 0.000 2.356 60 R HA 0.128 4.468 4.340 0.001 0.000 0.234 60 R C -0.088 176.177 176.300 -0.058 0.000 0.929 60 R CA 0.063 56.158 56.100 -0.009 0.000 1.084 60 R CB 0.066 30.354 30.300 -0.020 0.000 1.105 60 R HN 0.070 nan 8.270 nan 0.000 0.515 61 K N 0.502 120.871 120.400 -0.052 0.000 2.281 61 K HA 0.377 4.697 4.320 0.001 0.000 0.242 61 K C 0.073 176.576 176.600 -0.160 0.000 0.971 61 K CA -0.474 55.700 56.287 -0.189 0.000 0.834 61 K CB 1.991 34.331 32.500 -0.267 0.000 1.181 61 K HN -0.019 nan 8.250 nan 0.000 0.435 62 S N -0.360 115.146 115.700 -0.323 0.000 2.823 62 S HA 0.378 4.848 4.470 0.001 0.000 0.316 62 S C 0.649 175.093 174.600 -0.261 0.000 1.116 62 S CA -0.710 57.345 58.200 -0.242 0.000 0.911 62 S CB 0.903 63.831 63.200 -0.453 0.000 1.276 62 S HN 0.433 nan 8.310 nan 0.000 0.565 63 N N 1.513 120.210 118.700 -0.004 0.000 2.216 63 N HA -0.090 4.650 4.740 0.001 0.000 0.183 63 N C 1.439 177.027 175.510 0.131 0.000 1.017 63 N CA 1.451 54.582 53.050 0.135 0.000 0.861 63 N CB -0.733 37.884 38.487 0.217 0.000 0.986 63 N HN 0.832 nan 8.380 nan 0.000 0.428 64 H N -0.887 118.190 119.070 0.011 0.000 2.553 64 H HA 0.279 4.835 4.556 0.001 0.000 0.269 64 H C 0.845 176.113 175.328 -0.099 0.000 1.011 64 H CA 0.281 56.315 56.048 -0.024 0.000 1.150 64 H CB -0.258 29.488 29.762 -0.027 0.000 1.339 64 H HN -0.030 nan 8.280 nan 0.000 0.604 65 S N 0.083 115.546 115.700 -0.395 0.000 2.527 65 S HA 0.104 4.574 4.470 0.001 0.000 0.222 65 S C -0.017 174.198 174.600 -0.642 0.000 0.985 65 S CA -0.062 57.795 58.200 -0.571 0.000 0.921 65 S CB -0.108 62.611 63.200 -0.801 0.000 0.772 65 S HN 0.203 nan 8.310 nan 0.000 0.529 66 F N 1.584 121.441 119.950 -0.155 0.000 2.411 66 F HA 0.526 5.053 4.527 0.001 0.000 0.352 66 F C -0.333 175.408 175.800 -0.098 0.000 1.123 66 F CA -1.245 56.678 58.000 -0.129 0.000 1.044 66 F CB 1.003 39.913 39.000 -0.150 0.000 1.135 66 F HN -0.074 nan 8.300 nan 0.000 0.461 67 L N 6.486 127.742 121.223 0.055 0.000 2.276 67 L HA 0.693 5.033 4.340 0.001 0.000 0.286 67 L C -0.759 176.102 176.870 -0.016 0.000 1.024 67 L CA -0.826 54.017 54.840 0.005 0.000 0.826 67 L CB 0.926 42.974 42.059 -0.019 0.000 1.211 67 L HN 0.403 nan 8.230 nan 0.000 0.422 68 V N 3.066 122.943 119.914 -0.060 0.000 2.417 68 V HA 0.700 4.820 4.120 0.001 0.000 0.291 68 V C -0.616 175.385 176.094 -0.155 0.000 1.024 68 V CA -0.419 61.806 62.300 -0.124 0.000 0.861 68 V CB 1.411 33.111 31.823 -0.204 0.000 0.985 68 V HN 0.858 nan 8.190 nan 0.000 0.436 69 Q N 3.792 123.511 119.800 -0.134 0.000 2.337 69 Q HA 0.796 5.136 4.340 0.001 0.000 0.270 69 Q C -0.592 175.337 176.000 -0.119 0.000 1.043 69 Q CA -0.690 55.042 55.803 -0.119 0.000 0.794 69 Q CB 2.523 31.225 28.738 -0.060 0.000 1.281 69 Q HN 1.103 nan 8.270 nan 0.000 0.446 70 A N 2.104 124.849 122.820 -0.125 0.000 2.322 70 A HA 0.721 5.042 4.320 0.001 0.000 0.327 70 A C 0.740 178.333 177.584 0.015 0.000 1.394 70 A CA 0.383 52.395 52.037 -0.041 0.000 0.921 70 A CB -0.203 18.772 19.000 -0.041 0.000 1.153 70 A HN 0.953 nan 8.150 nan 0.000 0.523 71 G N 3.375 112.193 108.800 0.030 0.000 2.561 71 G HA2 -0.393 3.567 3.960 0.001 0.000 0.289 71 G HA3 -0.393 3.567 3.960 0.001 0.000 0.289 71 G C 0.623 175.532 174.900 0.014 0.000 1.169 71 G CA 0.993 46.113 45.100 0.033 0.000 0.980 71 G HN 1.740 nan 8.290 nan 0.000 0.550 72 N N -0.492 118.217 118.700 0.015 0.000 2.280 72 N HA 0.376 5.116 4.740 0.001 0.000 0.192 72 N C 0.338 175.846 175.510 -0.004 0.000 1.109 72 N CA 0.717 53.770 53.050 0.006 0.000 0.855 72 N CB 0.767 39.260 38.487 0.011 0.000 0.974 72 N HN 0.622 nan 8.380 nan 0.000 0.482 73 V N 1.318 121.228 119.914 -0.007 0.000 2.465 73 V HA 0.145 4.266 4.120 0.001 0.000 0.279 73 V C 0.176 176.237 176.094 -0.055 0.000 1.045 73 V CA -0.748 61.541 62.300 -0.019 0.000 0.938 73 V CB 1.348 33.171 31.823 -0.000 0.000 0.986 73 V HN 0.358 nan 8.190 nan 0.000 0.467 74 Q N 3.469 123.237 119.800 -0.053 0.000 2.286 74 Q HA 0.356 4.697 4.340 0.001 0.000 0.257 74 Q C -1.471 174.466 176.000 -0.105 0.000 0.941 74 Q CA -0.716 55.041 55.803 -0.075 0.000 0.912 74 Q CB 1.119 29.828 28.738 -0.048 0.000 1.192 74 Q HN 0.490 nan 8.270 nan 0.000 0.410 75 L N 4.495 125.619 121.223 -0.165 0.000 2.287 75 L HA 0.402 4.742 4.340 0.001 0.000 0.287 75 L C 0.066 176.853 176.870 -0.138 0.000 1.022 75 L CA 0.041 54.756 54.840 -0.208 0.000 0.814 75 L CB 1.377 43.180 42.059 -0.427 0.000 1.217 75 L HN 0.606 nan 8.230 nan 0.000 0.420 76 R N 2.681 123.130 120.500 -0.085 0.000 2.442 76 R HA 0.363 4.704 4.340 0.001 0.000 0.291 76 R C -1.040 175.235 176.300 -0.041 0.000 1.069 76 R CA -0.423 55.651 56.100 -0.043 0.000 1.022 76 R CB 0.674 30.962 30.300 -0.020 0.000 0.976 76 R HN 0.409 nan 8.270 nan 0.000 0.443 77 V N 7.970 127.878 119.914 -0.010 0.000 2.408 77 V HA 0.096 4.216 4.120 0.001 0.000 0.267 77 V C 1.147 177.265 176.094 0.039 0.000 1.047 77 V CA -0.120 62.179 62.300 -0.002 0.000 0.937 77 V CB 0.907 32.750 31.823 0.033 0.000 0.999 77 V HN 0.783 nan 8.190 nan 0.000 0.472 78 I N 1.733 122.318 120.570 0.025 0.000 3.976 78 I HA 0.729 4.899 4.170 0.001 0.000 0.337 78 I C 0.662 176.812 176.117 0.056 0.000 1.359 78 I CA -0.026 61.301 61.300 0.045 0.000 1.098 78 I CB 0.444 38.460 38.000 0.026 0.000 1.027 78 I HN 0.599 nan 8.210 nan 0.000 0.394 79 G N 1.417 110.253 108.800 0.061 0.000 2.556 79 G HA2 0.506 4.466 3.960 0.001 0.000 0.294 79 G HA3 0.506 4.466 3.960 0.001 0.000 0.294 79 G C -1.704 173.238 174.900 0.071 0.000 1.516 79 G CA -0.486 44.650 45.100 0.060 0.000 0.824 79 G HN 0.478 nan 8.290 nan 0.000 0.535 80 H N -1.600 117.412 119.070 -0.096 0.000 3.037 80 H HA 0.860 5.416 4.556 0.001 0.000 0.355 80 H C -0.833 174.422 175.328 -0.121 0.000 1.263 80 H CA -0.506 55.435 56.048 -0.180 0.000 1.129 80 H CB 1.641 31.245 29.762 -0.262 0.000 1.861 80 H HN 1.425 nan 8.280 nan 0.000 0.546 81 S N 1.857 117.467 115.700 -0.150 0.000 2.565 81 S HA 0.414 4.884 4.470 0.001 0.000 0.274 81 S C -0.961 173.593 174.600 -0.076 0.000 1.144 81 S CA -1.069 57.045 58.200 -0.143 0.000 0.849 81 S CB 2.014 65.134 63.200 -0.133 0.000 1.103 81 S HN 0.847 nan 8.310 nan 0.000 0.455 82 M N 2.169 121.746 119.600 -0.038 0.000 2.300 82 M HA 0.526 5.006 4.480 0.001 0.000 0.348 82 M C -0.954 175.333 176.300 -0.022 0.000 1.151 82 M CA -0.215 55.070 55.300 -0.025 0.000 1.046 82 M CB 1.585 34.192 32.600 0.011 0.000 1.647 82 M HN 0.890 nan 8.290 nan 0.000 0.451 83 Q N 5.324 125.110 119.800 -0.023 0.000 2.347 83 Q HA 0.328 4.669 4.340 0.001 0.000 0.265 83 Q C -0.545 175.440 176.000 -0.026 0.000 1.024 83 Q CA -0.538 55.260 55.803 -0.009 0.000 0.731 83 Q CB 0.815 29.566 28.738 0.021 0.000 1.245 83 Q HN 1.073 nan 8.270 nan 0.000 0.472 84 N N 1.570 120.256 118.700 -0.024 0.000 1.188 84 N HA -0.284 4.457 4.740 0.001 0.000 0.128 84 N C 0.041 175.516 175.510 -0.058 0.000 0.759 84 N CA 1.793 54.823 53.050 -0.033 0.000 0.905 84 N CB -1.230 37.227 38.487 -0.052 0.000 1.156 84 N HN 0.748 nan 8.380 nan 0.000 0.553 85 C N 1.689 120.939 119.300 -0.084 0.000 2.524 85 C HA 0.426 4.887 4.460 0.001 0.000 0.301 85 C C 0.998 175.954 174.990 -0.056 0.000 1.296 85 C CA -0.308 58.648 59.018 -0.102 0.000 1.683 85 C CB -1.936 25.738 27.740 -0.110 0.000 1.764 85 C HN 0.156 nan 8.230 nan 0.000 0.597 86 L N -0.062 121.120 121.223 -0.069 0.000 2.301 86 L HA 0.620 4.960 4.340 0.001 0.000 0.264 86 L C -0.426 176.394 176.870 -0.083 0.000 1.016 86 L CA -0.637 54.165 54.840 -0.064 0.000 0.821 86 L CB 1.358 43.399 42.059 -0.031 0.000 1.346 86 L HN -0.045 nan 8.230 nan 0.000 0.429 87 L N 1.774 122.927 121.223 -0.117 0.000 2.329 87 L HA 0.541 4.881 4.340 0.001 0.000 0.279 87 L C -0.481 176.262 176.870 -0.212 0.000 1.014 87 L CA -0.654 54.087 54.840 -0.165 0.000 0.814 87 L CB 1.722 43.641 42.059 -0.233 0.000 1.257 87 L HN 0.525 nan 8.230 nan 0.000 0.424 88 R N 4.856 125.216 120.500 -0.232 0.000 2.275 88 R HA 0.517 4.857 4.340 0.001 0.000 0.326 88 R C -1.166 174.944 176.300 -0.317 0.000 0.973 88 R CA -0.612 55.281 56.100 -0.345 0.000 0.854 88 R CB 1.218 31.361 30.300 -0.262 0.000 1.156 88 R HN 0.502 nan 8.270 nan 0.000 0.487 89 L N 3.930 124.937 121.223 -0.360 0.000 2.282 89 L HA 0.403 4.744 4.340 0.001 0.000 0.288 89 L C 0.189 176.931 176.870 -0.214 0.000 1.033 89 L CA -1.002 53.659 54.840 -0.298 0.000 0.807 89 L CB 0.995 42.839 42.059 -0.359 0.000 1.209 89 L HN 0.187 nan 8.230 nan 0.000 0.423 90 K N 3.608 123.928 120.400 -0.133 0.000 2.234 90 K HA 0.491 4.812 4.320 0.001 0.000 0.282 90 K C -0.345 176.218 176.600 -0.061 0.000 1.039 90 K CA -0.427 55.813 56.287 -0.078 0.000 0.928 90 K CB 2.111 34.585 32.500 -0.042 0.000 1.039 90 K HN 0.450 nan 8.250 nan 0.000 0.470 91 V N -1.221 118.670 119.914 -0.037 0.000 2.815 91 V HA 0.274 4.394 4.120 0.001 0.000 0.314 91 V C 0.934 177.037 176.094 0.015 0.000 1.064 91 V CA -0.877 61.395 62.300 -0.048 0.000 0.952 91 V CB 1.800 33.534 31.823 -0.148 0.000 1.020 91 V HN 0.762 nan 8.190 nan 0.000 0.439 92 D N 0.540 120.945 120.400 0.007 0.000 2.378 92 D HA -0.024 4.616 4.640 0.001 0.000 0.227 92 D C 0.652 176.991 176.300 0.065 0.000 1.012 92 D CA 0.897 54.916 54.000 0.031 0.000 0.905 92 D CB 0.435 41.245 40.800 0.017 0.000 0.895 92 D HN 0.693 nan 8.370 nan 0.000 0.532 93 T N -0.860 113.758 114.554 0.108 0.000 2.893 93 T HA 0.407 4.757 4.350 0.001 0.000 0.291 93 T C -1.244 173.668 174.700 0.353 0.000 1.028 93 T CA -0.672 61.540 62.100 0.186 0.000 0.995 93 T CB 1.911 70.887 68.868 0.180 0.000 1.051 93 T HN -0.014 nan 8.240 nan 0.000 0.470 94 S N 2.892 118.750 115.700 0.264 0.000 2.541 94 S HA 0.402 4.872 4.470 0.001 0.000 0.283 94 S C -0.104 174.466 174.600 -0.050 0.000 1.196 94 S CA -0.689 57.617 58.200 0.177 0.000 1.062 94 S CB 0.483 63.715 63.200 0.053 0.000 1.009 94 S HN 0.746 nan 8.310 nan 0.000 0.502 95 N N 4.598 122.923 118.700 -0.625 0.000 2.399 95 N HA 0.259 4.999 4.740 0.001 0.000 0.259 95 N C -1.422 173.750 175.510 -0.564 0.000 1.160 95 N CA -2.081 50.195 53.050 -1.290 0.000 0.946 95 N CB 1.171 38.424 38.487 -2.057 0.000 1.156 95 N HN 0.421 nan 8.380 nan 0.000 0.489 96 P HA -0.051 nan 4.420 nan 0.000 0.233 96 P C 0.077 177.276 177.300 -0.167 0.000 1.167 96 P CA 0.900 63.889 63.100 -0.186 0.000 0.770 96 P CB 0.362 32.000 31.700 -0.105 0.000 0.837 97 K N -0.465 119.799 120.400 -0.227 0.000 2.417 97 K HA 0.112 4.432 4.320 0.001 0.000 0.196 97 K C 0.301 176.818 176.600 -0.139 0.000 1.023 97 K CA 0.052 56.250 56.287 -0.149 0.000 1.122 97 K CB -0.208 32.215 32.500 -0.128 0.000 0.850 97 K HN 0.031 nan 8.250 nan 0.000 0.521 98 T N 4.673 119.118 114.554 -0.182 0.000 2.792 98 T HA 0.028 4.379 4.350 0.001 0.000 0.286 98 T C -1.812 172.889 174.700 0.002 0.000 0.970 98 T CA -0.753 61.281 62.100 -0.110 0.000 1.187 98 T CB 0.379 69.179 68.868 -0.114 0.000 0.915 98 T HN 0.193 nan 8.240 nan 0.000 0.529 99 P HA 0.320 nan 4.420 nan 0.000 0.282 99 P C -0.468 176.937 177.300 0.175 0.000 1.287 99 P CA -0.849 62.297 63.100 0.075 0.000 0.792 99 P CB 0.862 32.582 31.700 0.034 0.000 1.163 100 K N 0.465 120.923 120.400 0.096 0.000 2.350 100 K HA 0.252 4.572 4.320 0.001 0.000 0.279 100 K C 0.026 176.695 176.600 0.114 0.000 1.027 100 K CA 0.286 56.607 56.287 0.057 0.000 0.969 100 K CB -0.086 32.412 32.500 -0.004 0.000 0.954 100 K HN 0.628 nan 8.250 nan 0.000 0.474 101 Y N -1.076 119.201 120.300 -0.038 0.000 2.705 101 Y HA 0.588 5.138 4.550 0.001 0.000 0.332 101 Y C -1.189 174.684 175.900 -0.045 0.000 1.221 101 Y CA -1.388 56.687 58.100 -0.042 0.000 1.059 101 Y CB 1.478 40.014 38.460 0.127 0.000 1.298 101 Y HN 0.550 nan 8.280 nan 0.000 0.459 102 K N 0.908 121.362 120.400 0.091 0.000 2.556 102 K HA 0.550 4.870 4.320 0.001 0.000 0.274 102 K C -2.198 174.637 176.600 0.391 0.000 0.966 102 K CA -0.815 55.466 56.287 -0.010 0.000 0.865 102 K CB 2.273 34.735 32.500 -0.064 0.000 1.444 102 K HN 0.723 nan 8.250 nan 0.000 0.433 103 F N 1.829 121.873 119.950 0.157 0.000 2.415 103 F HA 0.440 4.968 4.527 0.000 0.000 0.348 103 F C 0.166 176.008 175.800 0.070 0.000 1.119 103 F CA -1.179 56.903 58.000 0.136 0.000 1.069 103 F CB 2.190 41.231 39.000 0.070 0.000 1.124 103 F HN 0.342 nan 8.300 nan 0.000 0.472 104 V N 1.743 121.812 119.914 0.257 0.000 2.789 104 V HA 0.582 4.703 4.120 0.001 0.000 0.311 104 V C -0.897 175.282 176.094 0.142 0.000 1.073 104 V CA -1.168 61.223 62.300 0.151 0.000 0.921 104 V CB 1.963 33.849 31.823 0.104 0.000 1.009 104 V HN 0.862 nan 8.190 nan 0.000 0.426 105 R N 4.392 124.967 120.500 0.126 0.000 2.215 105 R HA 0.635 4.975 4.340 0.001 0.000 0.337 105 R C 0.019 176.464 176.300 0.241 0.000 1.010 105 R CA -0.612 55.594 56.100 0.177 0.000 0.871 105 R CB 0.810 31.132 30.300 0.037 0.000 1.134 105 R HN 0.963 nan 8.270 nan 0.000 0.477 106 I N 0.060 120.816 120.570 0.310 0.000 3.079 106 I HA 0.237 4.407 4.170 0.001 0.000 0.295 106 I C -0.179 176.073 176.117 0.225 0.000 1.094 106 I CA -0.848 60.560 61.300 0.180 0.000 1.295 106 I CB 0.793 38.826 38.000 0.056 0.000 1.443 106 I HN 0.380 nan 8.210 nan 0.000 0.607 107 Q N 1.865 121.745 119.800 0.134 0.000 2.222 107 Q HA 0.485 4.825 4.340 0.001 0.000 0.252 107 Q C -2.380 173.650 176.000 0.051 0.000 0.926 107 Q CA -1.829 54.044 55.803 0.118 0.000 0.899 107 Q CB 1.159 29.955 28.738 0.097 0.000 1.250 107 Q HN 0.439 nan 8.270 nan 0.000 0.441 108 P HA 0.020 nan 4.420 nan 0.000 0.266 108 P C 0.590 177.868 177.300 -0.037 0.000 1.195 108 P CA 1.109 64.150 63.100 -0.098 0.000 0.768 108 P CB 0.441 32.004 31.700 -0.229 0.000 0.838 109 G N 0.727 109.500 108.800 -0.044 0.000 2.241 109 G HA2 -0.239 3.721 3.960 0.001 0.000 0.244 109 G HA3 -0.239 3.721 3.960 0.001 0.000 0.244 109 G C 0.349 175.244 174.900 -0.009 0.000 0.998 109 G CA -0.116 44.962 45.100 -0.038 0.000 0.621 109 G HN 0.608 nan 8.290 nan 0.000 0.519 110 Q N 1.929 121.745 119.800 0.026 0.000 2.354 110 Q HA 0.611 4.951 4.340 0.001 0.000 0.244 110 Q C 0.864 176.914 176.000 0.083 0.000 0.969 110 Q CA 0.693 56.537 55.803 0.068 0.000 0.885 110 Q CB 0.848 29.638 28.738 0.087 0.000 1.241 110 Q HN 0.635 nan 8.270 nan 0.000 0.461 111 T N 0.058 114.666 114.554 0.091 0.000 2.944 111 T HA 0.827 5.177 4.350 0.001 0.000 0.284 111 T C -0.550 174.259 174.700 0.181 0.000 1.010 111 T CA -0.677 61.433 62.100 0.017 0.000 1.025 111 T CB 0.725 69.554 68.868 -0.065 0.000 1.079 111 T HN 0.543 nan 8.240 nan 0.000 0.516 112 F N -2.214 117.679 119.950 -0.095 0.000 2.741 112 F HA 0.725 5.252 4.527 0.000 0.000 0.311 112 F C -1.161 174.495 175.800 -0.241 0.000 1.149 112 F CA -1.247 56.680 58.000 -0.122 0.000 0.930 112 F CB 0.910 39.824 39.000 -0.143 0.000 1.312 112 F HN 0.565 nan 8.300 nan 0.000 0.450 113 S N 1.206 116.793 115.700 -0.189 0.000 2.489 113 S HA 0.757 5.227 4.470 0.001 0.000 0.291 113 S C -0.826 173.531 174.600 -0.404 0.000 1.151 113 S CA -0.681 57.227 58.200 -0.487 0.000 1.082 113 S CB 1.692 64.474 63.200 -0.697 0.000 1.019 113 S HN 0.564 nan 8.310 nan 0.000 0.492 114 V N 3.627 123.299 119.914 -0.403 0.000 2.513 114 V HA 0.472 4.592 4.120 0.001 0.000 0.299 114 V C -0.688 175.328 176.094 -0.129 0.000 1.035 114 V CA -0.756 61.410 62.300 -0.223 0.000 0.889 114 V CB 1.626 33.086 31.823 -0.604 0.000 0.988 114 V HN 0.695 nan 8.190 nan 0.000 0.440 115 L N 5.172 126.500 121.223 0.175 0.000 2.313 115 L HA 0.765 5.106 4.340 0.001 0.000 0.273 115 L C 0.470 177.410 176.870 0.116 0.000 1.028 115 L CA -0.187 54.751 54.840 0.163 0.000 0.871 115 L CB 0.692 42.890 42.059 0.233 0.000 1.242 115 L HN 0.737 nan 8.230 nan 0.000 0.434 116 A N 4.240 127.104 122.820 0.074 0.000 2.488 116 A HA 0.512 4.832 4.320 0.001 0.000 0.249 116 A C -0.165 177.397 177.584 -0.038 0.000 1.083 116 A CA -0.082 51.997 52.037 0.070 0.000 0.768 116 A CB -0.243 18.808 19.000 0.084 0.000 1.017 116 A HN 0.798 nan 8.150 nan 0.000 0.496 117 C N 1.035 120.210 119.300 -0.209 0.000 2.889 117 C HA 0.781 5.241 4.460 0.001 0.000 0.307 117 C C -1.182 173.468 174.990 -0.567 0.000 1.251 117 C CA -0.602 58.285 59.018 -0.218 0.000 1.593 117 C CB 1.093 28.794 27.740 -0.064 0.000 2.104 117 C HN 0.788 nan 8.230 nan 0.000 0.476 118 Y N 0.648 121.001 120.300 0.087 0.000 2.396 118 Y HA 0.334 4.885 4.550 0.001 0.000 0.332 118 Y C 0.386 176.318 175.900 0.053 0.000 1.034 118 Y CA -0.694 57.450 58.100 0.074 0.000 1.057 118 Y CB 0.888 39.391 38.460 0.073 0.000 1.220 118 Y HN 0.886 nan 8.280 nan 0.000 0.440 119 N N 1.782 120.576 118.700 0.158 0.000 2.735 119 N HA -0.198 4.542 4.740 0.001 0.000 0.248 119 N C 1.001 176.550 175.510 0.065 0.000 1.083 119 N CA 1.295 54.403 53.050 0.097 0.000 0.703 119 N CB -0.838 37.711 38.487 0.102 0.000 1.005 119 N HN 1.228 nan 8.380 nan 0.000 0.550 120 G N -2.400 106.426 108.800 0.044 0.000 2.189 120 G HA2 -0.341 3.620 3.960 0.001 0.000 0.267 120 G HA3 -0.341 3.620 3.960 0.001 0.000 0.267 120 G C 0.068 174.999 174.900 0.052 0.000 0.975 120 G CA 0.553 45.674 45.100 0.034 0.000 0.644 120 G HN 0.525 nan 8.290 nan 0.000 0.537 121 S N 1.468 117.211 115.700 0.072 0.000 2.475 121 S HA 0.622 5.093 4.470 0.001 0.000 0.298 121 S C -2.425 172.230 174.600 0.092 0.000 1.119 121 S CA -1.038 57.212 58.200 0.083 0.000 1.085 121 S CB 2.319 65.576 63.200 0.094 0.000 1.028 121 S HN 0.140 nan 8.310 nan 0.000 0.489 122 P HA 0.190 nan 4.420 nan 0.000 0.271 122 P C 0.161 177.532 177.300 0.118 0.000 1.220 122 P CA 0.121 63.273 63.100 0.088 0.000 0.768 122 P CB 0.993 32.739 31.700 0.077 0.000 0.848 123 S N 2.165 117.950 115.700 0.142 0.000 2.620 123 S HA 0.463 4.933 4.470 0.001 0.000 0.234 123 S C 0.632 175.316 174.600 0.140 0.000 1.064 123 S CA 0.772 59.081 58.200 0.182 0.000 0.920 123 S CB -0.208 63.188 63.200 0.326 0.000 0.826 123 S HN 0.564 nan 8.310 nan 0.000 0.557 124 G N 0.005 108.888 108.800 0.139 0.000 2.623 124 G HA2 0.553 4.514 3.960 0.001 0.000 0.290 124 G HA3 0.553 4.514 3.960 0.001 0.000 0.290 124 G C -2.103 172.875 174.900 0.129 0.000 1.437 124 G CA -0.126 45.051 45.100 0.129 0.000 0.798 124 G HN 0.582 nan 8.290 nan 0.000 0.488 125 V N 0.703 120.689 119.914 0.120 0.000 2.656 125 V HA 0.905 5.025 4.120 0.001 0.000 0.307 125 V C -1.454 174.694 176.094 0.090 0.000 1.051 125 V CA -0.814 61.528 62.300 0.069 0.000 0.893 125 V CB 1.298 33.183 31.823 0.102 0.000 0.999 125 V HN 1.257 nan 8.190 nan 0.000 0.426 126 Y N 2.862 123.117 120.300 -0.076 0.000 2.597 126 Y HA 0.802 5.352 4.550 0.000 0.000 0.340 126 Y C -0.836 174.936 175.900 -0.212 0.000 1.097 126 Y CA -1.237 56.775 58.100 -0.147 0.000 1.037 126 Y CB 1.637 39.990 38.460 -0.178 0.000 1.305 126 Y HN 0.635 nan 8.280 nan 0.000 0.463 127 Q N 2.126 121.862 119.800 -0.107 0.000 2.282 127 Q HA 0.772 5.112 4.340 0.001 0.000 0.260 127 Q C -0.873 174.951 176.000 -0.294 0.000 0.964 127 Q CA -0.265 55.370 55.803 -0.280 0.000 0.880 127 Q CB 1.612 30.174 28.738 -0.294 0.000 1.286 127 Q HN 1.072 nan 8.270 nan 0.000 0.445 128 C N 0.563 119.563 119.300 -0.500 0.000 3.335 128 C HA 1.053 5.513 4.460 0.001 0.000 0.356 128 C C -0.849 173.767 174.990 -0.624 0.000 1.570 128 C CA -0.544 58.176 59.018 -0.497 0.000 1.271 128 C CB 0.866 28.367 27.740 -0.400 0.000 1.873 128 C HN 0.990 nan 8.230 nan 0.000 0.439 129 A N 0.540 123.083 122.820 -0.462 0.000 2.374 129 A HA 0.778 5.098 4.320 0.001 0.000 0.317 129 A C -0.523 176.932 177.584 -0.216 0.000 1.094 129 A CA -0.420 51.425 52.037 -0.321 0.000 0.765 129 A CB 1.196 20.063 19.000 -0.222 0.000 1.268 129 A HN 1.497 nan 8.150 nan 0.000 0.438 130 M N 2.797 122.372 119.600 -0.041 0.000 2.227 130 M HA 0.257 4.737 4.480 0.001 0.000 0.349 130 M C 0.362 176.635 176.300 -0.045 0.000 1.443 130 M CA 0.228 55.546 55.300 0.029 0.000 1.110 130 M CB 0.046 32.665 32.600 0.033 0.000 1.773 130 M HN 0.628 nan 8.290 nan 0.000 0.463 131 R N 5.414 125.897 120.500 -0.029 0.000 2.738 131 R HA 0.173 4.513 4.340 0.001 0.000 0.268 131 R C -1.798 174.464 176.300 -0.065 0.000 1.062 131 R CA -1.373 54.703 56.100 -0.040 0.000 1.158 131 R CB -0.308 29.994 30.300 0.004 0.000 1.046 131 R HN 0.502 nan 8.270 nan 0.000 0.493 132 P HA -0.126 nan 4.420 nan 0.000 0.219 132 P C 0.410 177.665 177.300 -0.075 0.000 1.146 132 P CA 1.315 64.366 63.100 -0.081 0.000 0.808 132 P CB 0.134 31.811 31.700 -0.039 0.000 0.779 133 N N -1.893 116.827 118.700 0.032 0.000 2.362 133 N HA -0.082 4.658 4.740 0.001 0.000 0.211 133 N C 0.244 175.961 175.510 0.345 0.000 1.170 133 N CA -0.175 52.978 53.050 0.172 0.000 0.828 133 N CB -1.336 37.257 38.487 0.175 0.000 1.034 133 N HN 0.254 nan 8.380 nan 0.000 0.475 134 H N -2.438 116.745 119.070 0.188 0.000 3.898 134 H HA -0.182 4.374 4.556 0.000 0.000 0.171 134 H C -0.157 175.366 175.328 0.326 0.000 0.920 134 H CA 1.510 57.716 56.048 0.264 0.000 1.238 134 H CB -2.201 27.756 29.762 0.325 0.000 0.997 134 H HN 0.631 nan 8.280 nan 0.000 0.380 135 T N -0.236 114.537 114.554 0.365 0.000 2.847 135 T HA 0.597 4.947 4.350 0.001 0.000 0.279 135 T C 0.666 175.477 174.700 0.184 0.000 0.984 135 T CA -0.830 61.442 62.100 0.287 0.000 0.988 135 T CB 1.964 70.942 68.868 0.184 0.000 1.040 135 T HN 0.158 nan 8.240 nan 0.000 0.528 136 I N 1.045 121.735 120.570 0.201 0.000 2.465 136 I HA 0.342 4.512 4.170 0.001 0.000 0.291 136 I C 0.283 176.500 176.117 0.166 0.000 1.014 136 I CA -1.098 60.288 61.300 0.143 0.000 1.093 136 I CB 1.804 39.903 38.000 0.166 0.000 1.267 136 I HN 0.773 nan 8.210 nan 0.000 0.431 137 K N 4.711 125.146 120.400 0.059 0.000 2.222 137 K HA 0.386 4.706 4.320 0.001 0.000 0.243 137 K C 0.640 177.275 176.600 0.058 0.000 1.160 137 K CA -0.176 56.135 56.287 0.040 0.000 1.090 137 K CB 0.705 33.180 32.500 -0.043 0.000 1.694 137 K HN 0.859 nan 8.250 nan 0.000 0.361 138 G N 0.169 109.137 108.800 0.280 0.000 2.641 138 G HA2 0.154 4.114 3.960 0.001 0.000 0.239 138 G HA3 0.154 4.114 3.960 0.001 0.000 0.239 138 G C -0.710 174.084 174.900 -0.176 0.000 1.402 138 G CA -0.421 44.705 45.100 0.042 0.000 1.046 138 G HN 0.269 nan 8.290 nan 0.000 0.565 139 S N -0.472 114.831 115.700 -0.662 0.000 2.383 139 S HA 0.605 5.075 4.470 0.001 0.000 0.196 139 S C -1.513 172.733 174.600 -0.591 0.000 1.364 139 S CA -0.728 57.171 58.200 -0.502 0.000 1.212 139 S CB -0.506 62.329 63.200 -0.607 0.000 1.171 139 S HN 0.309 nan 8.310 nan 0.000 0.456 140 F N 3.420 123.275 119.950 -0.159 0.000 2.540 140 F HA 0.608 5.135 4.527 0.000 0.000 0.317 140 F C 0.167 176.036 175.800 0.114 0.000 1.104 140 F CA -0.896 57.049 58.000 -0.091 0.000 0.913 140 F CB 1.566 40.322 39.000 -0.406 0.000 1.170 140 F HN 0.233 nan 8.300 nan 0.000 0.450 141 L N 1.116 122.624 121.223 0.475 0.000 2.421 141 L HA 0.491 4.832 4.340 0.001 0.000 0.267 141 L C -0.302 176.806 176.870 0.396 0.000 1.036 141 L CA -1.285 53.757 54.840 0.338 0.000 0.829 141 L CB 0.914 43.062 42.059 0.148 0.000 1.437 141 L HN 0.504 nan 8.230 nan 0.000 0.488 142 N N -0.008 118.847 118.700 0.259 0.000 2.479 142 N HA 0.330 5.070 4.740 0.001 0.000 0.257 142 N C 0.706 176.414 175.510 0.330 0.000 1.232 142 N CA 1.235 54.429 53.050 0.240 0.000 0.920 142 N CB 0.684 39.258 38.487 0.145 0.000 1.105 142 N HN 0.840 nan 8.380 nan 0.000 0.444 143 G N -0.462 108.506 108.800 0.280 0.000 2.159 143 G HA2 -0.337 3.623 3.960 0.001 0.000 0.256 143 G HA3 -0.337 3.623 3.960 0.001 0.000 0.256 143 G C 1.015 176.070 174.900 0.260 0.000 0.977 143 G CA 0.747 46.019 45.100 0.287 0.000 0.652 143 G HN 0.637 nan 8.290 nan 0.000 0.531 144 S N -0.889 114.943 115.700 0.219 0.000 2.371 144 S HA 0.072 4.542 4.470 0.001 0.000 0.224 144 S C 1.647 176.204 174.600 -0.071 0.000 1.029 144 S CA 0.674 58.806 58.200 -0.113 0.000 0.978 144 S CB -0.438 62.836 63.200 0.123 0.000 0.833 144 S HN 1.158 nan 8.310 nan 0.000 0.466 145 C N 2.649 121.965 119.300 0.026 0.000 2.149 145 C HA 0.321 4.782 4.460 0.001 0.000 0.391 145 C C 1.999 176.920 174.990 -0.116 0.000 1.484 145 C CA 1.078 60.073 59.018 -0.038 0.000 1.517 145 C CB -1.282 26.476 27.740 0.030 0.000 2.605 145 C HN 1.076 nan 8.230 nan 0.000 0.561 146 G N 2.548 111.235 108.800 -0.188 0.000 2.258 146 G HA2 -0.218 3.742 3.960 0.001 0.000 0.233 146 G HA3 -0.218 3.742 3.960 0.001 0.000 0.233 146 G C 0.278 175.109 174.900 -0.115 0.000 1.006 146 G CA 0.222 45.210 45.100 -0.187 0.000 0.620 146 G HN 0.894 nan 8.290 nan 0.000 0.511 147 S N 0.155 115.818 115.700 -0.060 0.000 2.566 147 S HA 0.479 4.949 4.470 0.001 0.000 0.280 147 S C 0.587 175.249 174.600 0.103 0.000 1.343 147 S CA 0.388 58.612 58.200 0.041 0.000 1.036 147 S CB 1.606 64.886 63.200 0.134 0.000 0.866 147 S HN 1.640 nan 8.310 nan 0.000 0.526 148 V N -0.313 119.719 119.914 0.196 0.000 2.914 148 V HA 1.000 5.121 4.120 0.001 0.000 0.314 148 V C 0.254 176.648 176.094 0.500 0.000 1.084 148 V CA -0.921 61.550 62.300 0.286 0.000 0.963 148 V CB 1.549 33.492 31.823 0.200 0.000 1.025 148 V HN 0.853 nan 8.190 nan 0.000 0.432 149 G N 1.954 111.065 108.800 0.518 0.000 2.400 149 G HA2 0.856 4.816 3.960 0.001 0.000 0.333 149 G HA3 0.856 4.816 3.960 0.001 0.000 0.333 149 G C -1.183 173.951 174.900 0.391 0.000 1.143 149 G CA -0.565 44.800 45.100 0.441 0.000 0.914 149 G HN 1.645 nan 8.290 nan 0.000 0.480 150 F N -0.921 119.150 119.950 0.203 0.000 2.773 150 F HA 0.617 5.144 4.527 0.000 0.000 0.314 150 F C -1.324 174.468 175.800 -0.014 0.000 1.160 150 F CA -1.554 56.464 58.000 0.030 0.000 0.920 150 F CB 1.309 40.272 39.000 -0.062 0.000 1.323 150 F HN 0.366 nan 8.300 nan 0.000 0.457 151 N N 1.061 119.668 118.700 -0.155 0.000 2.229 151 N HA 0.659 5.400 4.740 0.001 0.000 0.298 151 N C -1.756 173.382 175.510 -0.622 0.000 1.114 151 N CA -0.495 52.189 53.050 -0.609 0.000 0.776 151 N CB 3.017 41.306 38.487 -0.330 0.000 1.501 151 N HN 0.650 nan 8.380 nan 0.000 0.474 152 I N 1.089 120.919 120.570 -1.234 0.000 2.447 152 I HA 0.250 4.420 4.170 0.001 0.000 0.287 152 I C -0.971 174.939 176.117 -0.346 0.000 1.023 152 I CA -0.623 60.365 61.300 -0.521 0.000 1.083 152 I CB 1.844 39.728 38.000 -0.194 0.000 1.245 152 I HN 0.171 nan 8.210 nan 0.000 0.434 153 D N 7.283 127.574 120.400 -0.181 0.000 2.446 153 D HA 0.341 4.982 4.640 0.001 0.000 0.251 153 D C -0.242 176.020 176.300 -0.064 0.000 1.137 153 D CA -0.060 53.843 54.000 -0.161 0.000 0.890 153 D CB 1.256 41.980 40.800 -0.127 0.000 1.071 153 D HN 0.423 nan 8.370 nan 0.000 0.528 154 Y N 0.963 121.296 120.300 0.055 0.000 2.887 154 Y HA -0.367 4.184 4.550 0.000 0.000 0.467 154 Y C 1.493 177.409 175.900 0.028 0.000 1.195 154 Y CA 1.226 59.353 58.100 0.045 0.000 2.530 154 Y CB -1.107 37.370 38.460 0.028 0.000 1.224 154 Y HN 0.462 nan 8.280 nan 0.000 0.629 155 D N -0.019 120.511 120.400 0.217 0.000 2.433 155 D HA 0.178 4.818 4.640 0.001 0.000 0.211 155 D C 0.150 176.479 176.300 0.049 0.000 1.114 155 D CA 0.680 54.740 54.000 0.101 0.000 0.837 155 D CB -0.289 40.557 40.800 0.076 0.000 0.984 155 D HN 0.351 nan 8.370 nan 0.000 0.505 156 C N 1.787 121.115 119.300 0.046 0.000 2.265 156 C HA 0.547 5.007 4.460 0.001 0.000 0.332 156 C C 0.089 175.035 174.990 -0.074 0.000 1.248 156 C CA -0.415 58.599 59.018 -0.007 0.000 1.727 156 C CB -0.137 27.603 27.740 -0.000 0.000 2.348 156 C HN 0.093 nan 8.230 nan 0.000 0.519 157 V N 7.115 126.957 119.914 -0.121 0.000 2.432 157 V HA 0.265 4.386 4.120 0.001 0.000 0.271 157 V C 0.581 176.488 176.094 -0.312 0.000 1.046 157 V CA 0.336 62.460 62.300 -0.294 0.000 0.945 157 V CB 1.446 32.936 31.823 -0.555 0.000 0.992 157 V HN 0.961 nan 8.190 nan 0.000 0.471 158 S N 5.885 121.440 115.700 -0.242 0.000 2.434 158 S HA 0.538 5.008 4.470 0.001 0.000 0.318 158 S C -0.429 174.131 174.600 -0.065 0.000 1.062 158 S CA -0.340 57.801 58.200 -0.098 0.000 1.116 158 S CB -0.089 63.077 63.200 -0.056 0.000 0.977 158 S HN 0.440 nan 8.310 nan 0.000 0.480 159 F N 2.046 122.127 119.950 0.218 0.000 2.427 159 F HA 0.238 4.765 4.527 0.000 0.000 0.352 159 F C 1.521 177.359 175.800 0.063 0.000 1.100 159 F CA -0.897 57.191 58.000 0.148 0.000 1.191 159 F CB 0.491 39.544 39.000 0.088 0.000 1.128 159 F HN 0.704 nan 8.300 nan 0.000 0.533 160 C N 1.390 120.797 119.300 0.178 0.000 3.757 160 C HA 0.425 4.886 4.460 0.001 0.000 0.358 160 C C -0.418 174.627 174.990 0.092 0.000 1.484 160 C CA -0.704 58.358 59.018 0.074 0.000 1.862 160 C CB -1.118 26.590 27.740 -0.053 0.000 2.654 160 C HN 0.708 nan 8.230 nan 0.000 0.699 161 Y N 1.138 121.360 120.300 -0.130 0.000 2.534 161 Y HA 0.722 5.272 4.550 0.000 0.000 0.345 161 Y C -1.067 174.821 175.900 -0.020 0.000 1.031 161 Y CA -1.111 56.923 58.100 -0.110 0.000 1.022 161 Y CB 1.660 39.871 38.460 -0.415 0.000 1.292 161 Y HN 0.277 nan 8.280 nan 0.000 0.459 162 M N 5.153 124.339 119.600 -0.691 0.000 2.324 162 M HA 0.348 4.829 4.480 0.001 0.000 0.288 162 M C -2.107 173.750 176.300 -0.739 0.000 1.097 162 M CA -0.657 54.337 55.300 -0.510 0.000 0.928 162 M CB 1.326 33.732 32.600 -0.323 0.000 1.648 162 M HN 0.943 nan 8.290 nan 0.000 0.460 163 H N 2.757 121.474 119.070 -0.588 0.000 2.610 163 H HA 0.377 4.933 4.556 0.000 0.000 0.336 163 H C -0.237 174.917 175.328 -0.291 0.000 1.087 163 H CA 0.925 56.719 56.048 -0.422 0.000 1.405 163 H CB 0.688 30.135 29.762 -0.526 0.000 1.460 163 H HN 0.708 nan 8.280 nan 0.000 0.538 164 H N 3.579 122.223 119.070 -0.710 0.000 3.207 164 H HA 0.175 4.732 4.556 0.001 0.000 0.237 164 H C -0.046 175.043 175.328 -0.399 0.000 0.959 164 H CA 0.559 56.407 56.048 -0.334 0.000 1.091 164 H CB 0.927 30.612 29.762 -0.128 0.000 1.447 164 H HN 0.602 nan 8.280 nan 0.000 0.477 165 M N -0.501 118.823 119.600 -0.459 0.000 3.012 165 M HA 0.373 4.854 4.480 0.001 0.000 0.272 165 M C -1.745 174.580 176.300 0.042 0.000 1.187 165 M CA -0.832 54.363 55.300 -0.175 0.000 0.813 165 M CB 3.243 35.814 32.600 -0.047 0.000 1.626 165 M HN -0.143 nan 8.290 nan 0.000 0.507 166 E N 1.054 121.340 120.200 0.143 0.000 2.199 166 E HA 0.651 5.001 4.350 0.001 0.000 0.269 166 E C -2.009 174.588 176.600 -0.005 0.000 0.899 166 E CA -0.794 55.721 56.400 0.193 0.000 0.772 166 E CB 2.025 31.894 29.700 0.282 0.000 1.155 166 E HN 0.615 nan 8.360 nan 0.000 0.408 167 L N 5.705 126.870 121.223 -0.096 0.000 2.357 167 L HA 0.317 4.658 4.340 0.001 0.000 0.273 167 L C -1.728 175.100 176.870 -0.071 0.000 1.080 167 L CA -2.084 52.681 54.840 -0.126 0.000 0.803 167 L CB 0.977 42.910 42.059 -0.209 0.000 1.174 167 L HN 0.570 nan 8.230 nan 0.000 0.443 168 P HA -0.216 nan 4.420 nan 0.000 0.219 168 P C 1.255 178.542 177.300 -0.023 0.000 1.149 168 P CA 1.328 64.416 63.100 -0.020 0.000 0.835 168 P CB 0.196 31.891 31.700 -0.008 0.000 0.778 169 T N -2.654 111.880 114.554 -0.035 0.000 3.148 169 T HA 0.259 4.609 4.350 0.001 0.000 0.253 169 T C 1.337 176.003 174.700 -0.056 0.000 1.134 169 T CA 0.801 62.882 62.100 -0.033 0.000 1.051 169 T CB -1.123 67.732 68.868 -0.022 0.000 0.959 169 T HN 0.279 nan 8.240 nan 0.000 0.525 170 G N 0.565 109.317 108.800 -0.080 0.000 2.176 170 G HA2 -0.243 3.718 3.960 0.001 0.000 0.253 170 G HA3 -0.243 3.718 3.960 0.001 0.000 0.253 170 G C 0.304 175.036 174.900 -0.279 0.000 0.979 170 G CA 0.365 45.397 45.100 -0.113 0.000 0.641 170 G HN 1.180 nan 8.290 nan 0.000 0.530 171 V N -2.552 117.194 119.914 -0.279 0.000 3.234 171 V HA 0.930 5.050 4.120 0.001 0.000 0.317 171 V C 0.281 176.079 176.094 -0.494 0.000 1.081 171 V CA -1.140 60.951 62.300 -0.348 0.000 1.037 171 V CB 1.301 33.059 31.823 -0.109 0.000 1.148 171 V HN 0.351 nan 8.190 nan 0.000 0.453 172 H N 0.260 119.457 119.070 0.212 0.000 2.621 172 H HA 0.912 5.468 4.556 0.000 0.000 0.360 172 H C -0.035 175.475 175.328 0.304 0.000 1.163 172 H CA 0.112 56.365 56.048 0.341 0.000 1.194 172 H CB 1.881 32.047 29.762 0.673 0.000 1.649 172 H HN 1.164 nan 8.280 nan 0.000 0.532 173 A N 0.911 123.966 122.820 0.392 0.000 2.454 173 A HA 0.860 5.181 4.320 0.001 0.000 0.302 173 A C -0.269 177.570 177.584 0.426 0.000 1.079 173 A CA -0.010 52.265 52.037 0.397 0.000 0.731 173 A CB 1.670 20.711 19.000 0.069 0.000 1.299 173 A HN 0.892 nan 8.150 nan 0.000 0.413 174 G N -0.854 108.195 108.800 0.416 0.000 2.650 174 G HA2 0.747 4.707 3.960 0.001 0.000 0.310 174 G HA3 0.747 4.707 3.960 0.001 0.000 0.310 174 G C -0.426 174.176 174.900 -0.497 0.000 1.270 174 G CA 0.428 45.390 45.100 -0.231 0.000 0.810 174 G HN 1.622 nan 8.290 nan 0.000 0.493 175 T N -1.836 112.321 114.554 -0.661 0.000 2.858 175 T HA 0.679 5.030 4.350 0.001 0.000 0.285 175 T C -0.609 173.957 174.700 -0.224 0.000 1.052 175 T CA -0.058 61.717 62.100 -0.542 0.000 1.009 175 T CB 1.870 70.279 68.868 -0.766 0.000 1.241 175 T HN 0.747 nan 8.240 nan 0.000 0.542 176 D N 0.134 120.320 120.400 -0.358 0.000 2.478 176 D HA 0.226 4.866 4.640 0.001 0.000 0.269 176 D C 1.049 177.163 176.300 -0.309 0.000 1.232 176 D CA -1.064 52.814 54.000 -0.203 0.000 1.059 176 D CB 0.158 40.782 40.800 -0.293 0.000 1.104 176 D HN 0.274 nan 8.370 nan 0.000 0.566 177 L N -0.313 120.655 121.223 -0.425 0.000 2.675 177 L HA 0.061 4.402 4.340 0.001 0.000 0.239 177 L C 1.093 177.609 176.870 -0.590 0.000 1.151 177 L CA 1.001 55.361 54.840 -0.799 0.000 0.905 177 L CB -1.155 39.831 42.059 -1.790 0.000 1.057 177 L HN 0.519 nan 8.230 nan 0.000 0.435 178 E N -0.716 119.311 120.200 -0.288 0.000 2.481 178 E HA 0.158 4.508 4.350 0.001 0.000 0.198 178 E C 1.358 177.885 176.600 -0.122 0.000 1.027 178 E CA 0.490 56.823 56.400 -0.113 0.000 0.900 178 E CB 0.633 30.307 29.700 -0.045 0.000 0.993 178 E HN 0.478 nan 8.360 nan 0.000 0.482 179 G N 2.306 110.987 108.800 -0.199 0.000 2.175 179 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 179 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 179 G C 0.156 174.908 174.900 -0.247 0.000 0.982 179 G CA -0.077 44.902 45.100 -0.201 0.000 0.641 179 G HN 0.120 nan 8.290 nan 0.000 0.527 180 K N 0.416 120.668 120.400 -0.247 0.000 2.312 180 K HA 0.480 4.800 4.320 0.001 0.000 0.287 180 K C 0.107 176.522 176.600 -0.309 0.000 1.062 180 K CA -0.688 55.470 56.287 -0.215 0.000 0.934 180 K CB 0.650 33.039 32.500 -0.184 0.000 1.027 180 K HN 0.105 nan 8.250 nan 0.000 0.478 181 F N 1.986 121.798 119.950 -0.230 0.000 2.628 181 F HA -0.094 4.433 4.527 0.000 0.000 0.362 181 F C 0.473 176.192 175.800 -0.135 0.000 1.148 181 F CA 0.563 58.472 58.000 -0.152 0.000 1.352 181 F CB 0.257 39.222 39.000 -0.059 0.000 1.081 181 F HN 0.391 nan 8.300 nan 0.000 0.605 182 Y N 2.192 122.637 120.300 0.242 0.000 2.404 182 Y HA 0.493 5.043 4.550 0.000 0.000 0.344 182 Y C 0.622 176.681 175.900 0.266 0.000 0.970 182 Y CA 0.083 58.337 58.100 0.257 0.000 1.180 182 Y CB 0.818 39.506 38.460 0.381 0.000 1.138 182 Y HN 0.798 nan 8.280 nan 0.000 0.510 183 G N 4.703 113.427 108.800 -0.127 0.000 2.612 183 G HA2 -0.126 3.835 3.960 0.001 0.000 0.686 183 G HA3 -0.126 3.835 3.960 0.001 0.000 0.686 183 G C -2.917 171.650 174.900 -0.555 0.000 1.274 183 G CA -1.269 43.593 45.100 -0.395 0.000 0.849 183 G HN 0.446 nan 8.290 nan 0.000 0.595 184 P HA 0.435 nan 4.420 nan 0.000 0.220 184 P C -0.655 176.154 177.300 -0.817 0.000 1.806 184 P CA 0.107 62.795 63.100 -0.688 0.000 0.976 184 P CB -0.862 30.541 31.700 -0.494 0.000 1.952 185 F N 0.203 120.006 119.950 -0.245 0.000 2.579 185 F HA 0.574 5.101 4.527 0.001 0.000 0.324 185 F C 0.654 175.934 175.800 -0.868 0.000 1.058 185 F CA -1.353 56.364 58.000 -0.471 0.000 0.944 185 F CB 2.003 40.730 39.000 -0.454 0.000 1.245 185 F HN -0.150 nan 8.300 nan 0.000 0.477 186 V N -1.674 117.922 119.914 -0.531 0.000 2.914 186 V HA 0.497 4.618 4.120 0.001 0.000 0.314 186 V C -1.140 174.719 176.094 -0.391 0.000 1.084 186 V CA -1.081 60.922 62.300 -0.496 0.000 0.963 186 V CB 1.901 33.629 31.823 -0.158 0.000 1.025 186 V HN 0.733 nan 8.190 nan 0.000 0.432 187 D N 2.766 123.107 120.400 -0.100 0.000 2.558 187 D HA 0.346 4.986 4.640 0.001 0.000 0.221 187 D C 0.165 176.586 176.300 0.201 0.000 1.143 187 D CA -0.189 53.907 54.000 0.161 0.000 1.010 187 D CB -0.112 40.934 40.800 0.410 0.000 1.068 187 D HN 0.900 nan 8.370 nan 0.000 0.511 188 R N -0.260 120.280 120.500 0.068 0.000 2.629 188 R HA 0.264 4.604 4.340 0.001 0.000 0.266 188 R C -1.052 175.248 176.300 -0.000 0.000 1.051 188 R CA -0.892 55.237 56.100 0.048 0.000 0.895 188 R CB 0.787 31.109 30.300 0.037 0.000 1.246 188 R HN -0.061 nan 8.270 nan 0.000 0.459 189 Q N 2.478 122.274 119.800 -0.007 0.000 2.837 189 Q HA 0.144 4.484 4.340 0.001 0.000 0.235 189 Q C -0.459 175.535 176.000 -0.010 0.000 1.348 189 Q CA 0.093 55.888 55.803 -0.013 0.000 0.990 189 Q CB 0.728 29.459 28.738 -0.012 0.000 1.570 189 Q HN 0.707 nan 8.270 nan 0.000 0.575 190 T N -2.977 111.571 114.554 -0.010 0.000 2.916 190 T HA 0.647 4.997 4.350 0.001 0.000 0.292 190 T C -0.068 174.631 174.700 -0.001 0.000 1.055 190 T CA -1.064 61.032 62.100 -0.006 0.000 1.009 190 T CB 1.759 70.623 68.868 -0.006 0.000 1.118 190 T HN 0.359 nan 8.240 nan 0.000 0.497 191 A N 1.809 124.631 122.820 0.003 0.000 2.537 191 A HA 0.431 4.751 4.320 0.001 0.000 0.260 191 A C 0.245 177.842 177.584 0.022 0.000 1.082 191 A CA 0.086 52.129 52.037 0.010 0.000 0.765 191 A CB -0.584 18.422 19.000 0.009 0.000 1.019 191 A HN 0.770 nan 8.150 nan 0.000 0.507 192 Q N 0.152 119.971 119.800 0.032 0.000 2.421 192 Q HA 0.720 5.061 4.340 0.001 0.000 0.280 192 Q C -0.921 175.134 176.000 0.091 0.000 1.085 192 Q CA -0.576 55.275 55.803 0.080 0.000 0.807 192 Q CB 2.598 31.394 28.738 0.097 0.000 1.405 192 Q HN 1.062 nan 8.270 nan 0.000 0.419 193 A N 0.700 123.623 122.820 0.172 0.000 2.488 193 A HA 0.815 5.135 4.320 0.001 0.000 0.298 193 A C -1.238 176.528 177.584 0.303 0.000 1.044 193 A CA -0.408 51.726 52.037 0.161 0.000 0.693 193 A CB 1.389 20.445 19.000 0.093 0.000 1.272 193 A HN 0.732 nan 8.150 nan 0.000 0.402 194 A N 1.090 124.074 122.820 0.274 0.000 2.445 194 A HA 0.583 4.903 4.320 0.001 0.000 0.242 194 A C 0.976 178.686 177.584 0.210 0.000 1.075 194 A CA 0.501 52.759 52.037 0.369 0.000 0.777 194 A CB -0.081 19.068 19.000 0.250 0.000 1.013 194 A HN 2.039 nan 8.150 nan 0.000 0.493 195 G N 0.198 109.107 108.800 0.182 0.000 2.653 195 G HA2 0.447 4.407 3.960 0.001 0.000 0.265 195 G HA3 0.447 4.407 3.960 0.001 0.000 0.265 195 G C 0.208 175.164 174.900 0.094 0.000 1.237 195 G CA -0.052 45.110 45.100 0.103 0.000 0.946 195 G HN 0.809 nan 8.290 nan 0.000 0.522 196 T N 0.351 114.944 114.554 0.066 0.000 2.940 196 T HA 0.220 4.571 4.350 0.001 0.000 0.309 196 T C -0.159 174.573 174.700 0.055 0.000 1.056 196 T CA 0.503 62.634 62.100 0.052 0.000 1.137 196 T CB 1.004 69.896 68.868 0.040 0.000 0.976 196 T HN 0.500 nan 8.240 nan 0.000 0.547 197 D N 0.959 121.384 120.400 0.041 0.000 2.269 197 D HA 0.570 5.211 4.640 0.001 0.000 0.244 197 D C -0.186 176.117 176.300 0.005 0.000 0.992 197 D CA -0.363 53.653 54.000 0.026 0.000 0.894 197 D CB 1.262 42.074 40.800 0.019 0.000 1.248 197 D HN 0.602 nan 8.370 nan 0.000 0.468 198 T N -1.262 113.282 114.554 -0.016 0.000 2.916 198 T HA 0.568 4.918 4.350 0.001 0.000 0.292 198 T C -0.140 174.483 174.700 -0.128 0.000 1.064 198 T CA -0.858 61.218 62.100 -0.041 0.000 1.011 198 T CB 1.252 70.116 68.868 -0.005 0.000 1.152 198 T HN 0.189 nan 8.240 nan 0.000 0.510 199 T N 1.953 116.352 114.554 -0.258 0.000 2.884 199 T HA 0.343 4.693 4.350 0.001 0.000 0.298 199 T C 0.486 174.940 174.700 -0.411 0.000 0.998 199 T CA -0.330 61.486 62.100 -0.472 0.000 1.124 199 T CB -0.153 68.075 68.868 -1.066 0.000 0.931 199 T HN 0.502 nan 8.240 nan 0.000 0.531 200 I N 4.022 124.420 120.570 -0.287 0.000 2.357 200 I HA 0.034 4.205 4.170 0.001 0.000 0.300 200 I C 1.795 177.830 176.117 -0.137 0.000 1.159 200 I CA -0.143 61.053 61.300 -0.173 0.000 1.339 200 I CB -0.077 37.844 38.000 -0.132 0.000 1.458 200 I HN 0.733 nan 8.210 nan 0.000 0.577 201 T N 4.763 119.291 114.554 -0.045 0.000 2.699 201 T HA -0.228 4.122 4.350 0.001 0.000 0.268 201 T C 1.858 176.609 174.700 0.084 0.000 1.036 201 T CA 1.382 63.583 62.100 0.168 0.000 1.147 201 T CB -0.136 68.950 68.868 0.362 0.000 0.862 201 T HN 0.534 nan 8.240 nan 0.000 0.446 202 L N 2.099 123.284 121.223 -0.063 0.000 2.043 202 L HA -0.116 4.224 4.340 0.001 0.000 0.212 202 L C 1.796 178.681 176.870 0.025 0.000 1.075 202 L CA 1.803 56.588 54.840 -0.091 0.000 0.752 202 L CB -0.919 40.959 42.059 -0.302 0.000 0.891 202 L HN 0.117 nan 8.230 nan 0.000 0.432 203 N N -0.786 117.927 118.700 0.022 0.000 2.216 203 N HA -0.097 4.643 4.740 0.001 0.000 0.183 203 N C 1.905 177.512 175.510 0.160 0.000 1.017 203 N CA 1.520 54.625 53.050 0.092 0.000 0.861 203 N CB -0.549 37.959 38.487 0.036 0.000 0.986 203 N HN 0.283 nan 8.380 nan 0.000 0.428 204 V N 1.645 121.631 119.914 0.121 0.000 2.332 204 V HA -0.183 3.938 4.120 0.001 0.000 0.248 204 V C 2.300 178.553 176.094 0.264 0.000 1.055 204 V CA 1.281 63.702 62.300 0.200 0.000 1.038 204 V CB -0.579 31.379 31.823 0.226 0.000 0.651 204 V HN 0.218 nan 8.190 nan 0.000 0.450 205 L N 0.083 121.415 121.223 0.183 0.000 2.046 205 L HA -0.133 4.207 4.340 0.001 0.000 0.208 205 L C 2.737 179.759 176.870 0.254 0.000 1.077 205 L CA 1.518 56.440 54.840 0.137 0.000 0.747 205 L CB -0.858 41.274 42.059 0.121 0.000 0.896 205 L HN 0.341 nan 8.230 nan 0.000 0.432 206 A N -0.497 122.488 122.820 0.275 0.000 1.908 206 A HA -0.280 4.040 4.320 0.001 0.000 0.218 206 A C 2.032 179.763 177.584 0.246 0.000 1.181 206 A CA 1.736 53.942 52.037 0.283 0.000 0.627 206 A CB -1.063 18.072 19.000 0.225 0.000 0.818 206 A HN 0.647 nan 8.150 nan 0.000 0.445 207 W N 0.575 121.878 121.300 0.005 0.000 2.381 207 W HA -0.094 4.566 4.660 0.000 0.000 0.301 207 W C 1.687 178.050 176.519 -0.259 0.000 1.205 207 W CA 1.673 58.924 57.345 -0.157 0.000 1.285 207 W CB -0.328 29.102 29.460 -0.051 0.000 1.133 207 W HN 0.238 nan 8.180 nan 0.000 0.521 208 L N -0.510 120.591 121.223 -0.205 0.000 2.131 208 L HA -0.257 4.084 4.340 0.001 0.000 0.210 208 L C 2.245 178.902 176.870 -0.355 0.000 1.092 208 L CA 1.254 55.745 54.840 -0.582 0.000 0.759 208 L CB -1.000 40.757 42.059 -0.503 0.000 0.903 208 L HN -0.003 nan 8.230 nan 0.000 0.435 209 Y N -0.325 119.873 120.300 -0.170 0.000 2.373 209 Y HA -0.146 4.404 4.550 0.000 0.000 0.293 209 Y C 2.547 178.312 175.900 -0.225 0.000 1.129 209 Y CA 0.883 58.904 58.100 -0.131 0.000 1.226 209 Y CB -0.514 37.900 38.460 -0.077 0.000 1.000 209 Y HN 0.118 nan 8.280 nan 0.000 0.549 210 A N -0.051 122.633 122.820 -0.226 0.000 1.898 210 A HA -0.116 4.205 4.320 0.001 0.000 0.216 210 A C 2.461 179.731 177.584 -0.523 0.000 1.181 210 A CA 1.698 53.441 52.037 -0.489 0.000 0.620 210 A CB -1.196 17.205 19.000 -0.999 0.000 0.819 210 A HN 0.372 nan 8.150 nan 0.000 0.442 211 A N -0.569 121.892 122.820 -0.598 0.000 1.908 211 A HA -0.011 4.309 4.320 0.001 0.000 0.218 211 A C 2.247 179.716 177.584 -0.191 0.000 1.181 211 A CA 1.905 53.686 52.037 -0.425 0.000 0.627 211 A CB -0.881 17.844 19.000 -0.458 0.000 0.818 211 A HN 0.375 nan 8.150 nan 0.000 0.445 212 V N 0.636 120.474 119.914 -0.127 0.000 2.283 212 V HA -0.246 3.875 4.120 0.001 0.000 0.243 212 V C 2.517 178.559 176.094 -0.085 0.000 1.039 212 V CA 1.937 64.171 62.300 -0.110 0.000 1.016 212 V CB -0.959 30.810 31.823 -0.091 0.000 0.650 212 V HN 0.780 nan 8.190 nan 0.000 0.449 213 I N -0.335 120.198 120.570 -0.062 0.000 2.399 213 I HA -0.194 3.976 4.170 0.001 0.000 0.254 213 I C 1.659 177.735 176.117 -0.067 0.000 1.146 213 I CA 1.879 63.149 61.300 -0.050 0.000 1.412 213 I CB -0.743 37.232 38.000 -0.042 0.000 1.076 213 I HN 0.202 nan 8.210 nan 0.000 0.432 214 N N 1.329 119.967 118.700 -0.103 0.000 2.434 214 N HA 0.117 4.857 4.740 0.001 0.000 0.196 214 N C 1.415 176.885 175.510 -0.067 0.000 1.183 214 N CA 0.949 53.947 53.050 -0.087 0.000 0.849 214 N CB 0.463 38.875 38.487 -0.125 0.000 0.992 214 N HN 0.735 nan 8.380 nan 0.000 0.460 215 G N 0.604 109.363 108.800 -0.069 0.000 2.176 215 G HA2 -0.231 3.729 3.960 0.001 0.000 0.253 215 G HA3 -0.231 3.729 3.960 0.001 0.000 0.253 215 G C -0.199 174.662 174.900 -0.064 0.000 0.979 215 G CA 0.039 45.104 45.100 -0.059 0.000 0.641 215 G HN 0.401 nan 8.290 nan 0.000 0.530 216 D N -0.088 120.265 120.400 -0.079 0.000 2.233 216 D HA 0.638 5.278 4.640 0.001 0.000 0.240 216 D C 1.158 177.301 176.300 -0.262 0.000 1.074 216 D CA -0.599 53.361 54.000 -0.067 0.000 0.838 216 D CB 0.555 41.375 40.800 0.033 0.000 1.124 216 D HN 0.320 nan 8.370 nan 0.000 0.475 217 R N 3.152 123.449 120.500 -0.338 0.000 2.590 217 R HA 0.120 4.461 4.340 0.001 0.000 0.410 217 R C 1.482 177.395 176.300 -0.644 0.000 1.010 217 R CA -0.420 55.300 56.100 -0.632 0.000 1.155 217 R CB 0.408 30.492 30.300 -0.360 0.000 1.455 217 R HN 0.594 nan 8.270 nan 0.000 0.567 218 W N 1.215 122.229 121.300 -0.477 0.000 2.363 218 W HA -0.191 4.469 4.660 0.001 0.000 0.296 218 W C 0.702 177.074 176.519 -0.246 0.000 1.212 218 W CA 0.826 58.011 57.345 -0.267 0.000 1.260 218 W CB -0.660 28.746 29.460 -0.091 0.000 1.131 218 W HN 0.047 nan 8.180 nan 0.000 0.530 219 F N 0.963 120.331 119.950 -0.970 0.000 2.802 219 F HA 0.355 4.882 4.527 0.000 0.000 0.300 219 F C 0.869 176.426 175.800 -0.406 0.000 1.168 219 F CA -0.548 56.858 58.000 -0.991 0.000 1.433 219 F CB -1.424 36.674 39.000 -1.503 0.000 1.115 219 F HN -0.321 nan 8.300 nan 0.000 0.582 220 L N 2.134 123.003 121.223 -0.591 0.000 2.453 220 L HA 0.241 4.581 4.340 0.001 0.000 0.261 220 L C -0.200 176.594 176.870 -0.126 0.000 1.179 220 L CA -0.539 54.116 54.840 -0.308 0.000 0.813 220 L CB 0.628 42.456 42.059 -0.385 0.000 1.110 220 L HN 0.344 nan 8.230 nan 0.000 0.466 221 N N -0.421 118.243 118.700 -0.060 0.000 2.831 221 N HA 0.330 5.071 4.740 0.001 0.000 0.276 221 N C -0.252 175.185 175.510 -0.123 0.000 1.416 221 N CA -1.136 51.886 53.050 -0.047 0.000 0.799 221 N CB 0.771 39.337 38.487 0.132 0.000 1.554 221 N HN 0.477 nan 8.380 nan 0.000 0.541 222 R N -0.741 119.575 120.500 -0.307 0.000 2.310 222 R HA 0.299 4.639 4.340 0.001 0.000 0.202 222 R C -0.572 175.550 176.300 -0.296 0.000 0.933 222 R CA -0.151 55.758 56.100 -0.319 0.000 1.054 222 R CB -0.570 29.500 30.300 -0.383 0.000 0.985 222 R HN 0.351 nan 8.270 nan 0.000 0.489 223 F N 0.412 120.356 119.950 -0.010 0.000 2.362 223 F HA 0.405 4.933 4.527 0.000 0.000 0.311 223 F C 1.024 176.824 175.800 -0.001 0.000 1.161 223 F CA -0.408 57.592 58.000 -0.000 0.000 1.085 223 F CB 1.197 40.202 39.000 0.009 0.000 1.311 223 F HN -0.193 nan 8.300 nan 0.000 0.524 224 T N -1.237 113.465 114.554 0.247 0.000 2.778 224 T HA 0.578 4.929 4.350 0.001 0.000 0.293 224 T C -1.139 173.633 174.700 0.120 0.000 1.144 224 T CA -0.353 61.826 62.100 0.132 0.000 1.010 224 T CB 1.809 70.730 68.868 0.087 0.000 1.325 224 T HN 0.778 nan 8.240 nan 0.000 0.515 225 T N 0.281 114.890 114.554 0.091 0.000 2.769 225 T HA 0.653 5.003 4.350 0.001 0.000 0.306 225 T C -0.850 173.903 174.700 0.088 0.000 1.400 225 T CA -0.144 62.013 62.100 0.095 0.000 1.007 225 T CB 1.241 70.191 68.868 0.137 0.000 1.392 225 T HN 0.990 nan 8.240 nan 0.000 0.500 226 T N 1.002 115.612 114.554 0.095 0.000 2.927 226 T HA 0.505 4.856 4.350 0.001 0.000 0.281 226 T C 1.534 176.310 174.700 0.127 0.000 0.998 226 T CA -0.787 61.365 62.100 0.086 0.000 1.019 226 T CB 1.021 69.931 68.868 0.069 0.000 1.061 226 T HN 0.589 nan 8.240 nan 0.000 0.518 227 L N 0.881 122.171 121.223 0.112 0.000 2.017 227 L HA -0.099 4.241 4.340 0.001 0.000 0.208 227 L C 2.613 179.594 176.870 0.186 0.000 1.073 227 L CA 1.589 56.521 54.840 0.153 0.000 0.745 227 L CB -0.537 41.585 42.059 0.105 0.000 0.894 227 L HN 0.788 nan 8.230 nan 0.000 0.432 228 N N -0.497 118.274 118.700 0.119 0.000 2.043 228 N HA -0.228 4.512 4.740 0.001 0.000 0.193 228 N C 1.272 176.829 175.510 0.080 0.000 1.037 228 N CA 1.624 54.728 53.050 0.090 0.000 0.851 228 N CB 0.003 38.526 38.487 0.059 0.000 1.027 228 N HN 0.394 nan 8.380 nan 0.000 0.422 229 D N 0.156 120.604 120.400 0.082 0.000 2.178 229 D HA -0.134 4.506 4.640 0.001 0.000 0.202 229 D C 1.566 177.895 176.300 0.048 0.000 0.974 229 D CA 0.538 54.569 54.000 0.052 0.000 0.841 229 D CB -0.250 40.579 40.800 0.049 0.000 0.953 229 D HN 0.267 nan 8.370 nan 0.000 0.478 230 F N 2.006 121.964 119.950 0.013 0.000 2.146 230 F HA -0.110 4.417 4.527 0.000 0.000 0.298 230 F C 1.833 177.646 175.800 0.021 0.000 1.096 230 F CA 1.053 59.058 58.000 0.008 0.000 1.275 230 F CB -0.186 38.826 39.000 0.020 0.000 1.008 230 F HN -0.183 nan 8.300 nan 0.000 0.480 231 N N 1.018 119.664 118.700 -0.089 0.000 2.188 231 N HA -0.131 4.609 4.740 0.001 0.000 0.184 231 N C 2.043 177.462 175.510 -0.153 0.000 1.018 231 N CA 1.466 54.438 53.050 -0.130 0.000 0.858 231 N CB -0.534 38.003 38.487 0.083 0.000 0.989 231 N HN 0.376 nan 8.380 nan 0.000 0.426 232 L N 0.124 121.288 121.223 -0.098 0.000 2.131 232 L HA -0.118 4.222 4.340 0.001 0.000 0.210 232 L C 2.083 178.893 176.870 -0.101 0.000 1.092 232 L CA 0.763 55.561 54.840 -0.071 0.000 0.759 232 L CB -0.295 41.741 42.059 -0.039 0.000 0.903 232 L HN -0.007 nan 8.230 nan 0.000 0.435 233 V N -0.393 119.416 119.914 -0.175 0.000 2.331 233 V HA -0.088 4.032 4.120 0.001 0.000 0.242 233 V C 2.687 178.703 176.094 -0.131 0.000 1.034 233 V CA 1.439 63.659 62.300 -0.134 0.000 1.027 233 V CB -0.524 31.198 31.823 -0.168 0.000 0.667 233 V HN 0.401 nan 8.190 nan 0.000 0.457 234 A N -0.418 122.137 122.820 -0.442 0.000 1.940 234 A HA -0.276 4.044 4.320 0.001 0.000 0.219 234 A C 2.214 179.770 177.584 -0.047 0.000 1.176 234 A CA 2.326 54.122 52.037 -0.401 0.000 0.631 234 A CB -0.574 17.998 19.000 -0.714 0.000 0.814 234 A HN 0.503 nan 8.150 nan 0.000 0.446 235 M N -0.990 118.580 119.600 -0.050 0.000 2.296 235 M HA -0.128 4.352 4.480 0.001 0.000 0.265 235 M C 1.888 178.197 176.300 0.015 0.000 1.064 235 M CA 1.336 56.651 55.300 0.025 0.000 1.109 235 M CB -0.189 32.414 32.600 0.005 0.000 1.396 235 M HN 0.340 nan 8.290 nan 0.000 0.430 236 K N -0.662 119.725 120.400 -0.022 0.000 2.211 236 K HA -0.129 4.191 4.320 0.001 0.000 0.203 236 K C 0.530 176.976 176.600 -0.256 0.000 1.050 236 K CA 1.038 57.239 56.287 -0.144 0.000 0.945 236 K CB 0.067 32.440 32.500 -0.212 0.000 0.732 236 K HN 0.345 nan 8.250 nan 0.000 0.451 237 Y N 0.413 120.696 120.300 -0.030 0.000 2.625 237 Y HA 0.114 4.664 4.550 0.000 0.000 0.285 237 Y C 0.171 176.174 175.900 0.171 0.000 1.168 237 Y CA -0.601 57.519 58.100 0.034 0.000 1.250 237 Y CB -0.078 38.348 38.460 -0.057 0.000 1.130 237 Y HN 0.089 nan 8.280 nan 0.000 0.526 238 N N -0.471 118.351 118.700 0.203 0.000 2.747 238 N HA -0.274 4.466 4.740 0.001 0.000 0.249 238 N C -1.329 174.323 175.510 0.236 0.000 1.107 238 N CA 0.391 53.545 53.050 0.173 0.000 0.707 238 N CB -1.700 36.856 38.487 0.115 0.000 1.054 238 N HN 0.293 nan 8.380 nan 0.000 0.555 239 Y N 0.816 121.153 120.300 0.062 0.000 2.334 239 Y HA 0.359 4.909 4.550 0.000 0.000 0.328 239 Y C 0.939 176.878 175.900 0.065 0.000 1.130 239 Y CA -0.722 57.416 58.100 0.063 0.000 1.163 239 Y CB 0.816 39.319 38.460 0.071 0.000 1.207 239 Y HN 0.017 nan 8.280 nan 0.000 0.471 240 E N 4.581 124.870 120.200 0.148 0.000 2.465 240 E HA 0.023 4.374 4.350 0.001 0.000 0.260 240 E C -2.363 174.366 176.600 0.215 0.000 0.980 240 E CA -1.314 55.169 56.400 0.137 0.000 0.927 240 E CB 0.330 30.079 29.700 0.082 0.000 0.934 240 E HN 0.333 nan 8.360 nan 0.000 0.459 241 P HA -0.010 nan 4.420 nan 0.000 0.268 241 P C -0.410 177.068 177.300 0.296 0.000 1.204 241 P CA -0.159 63.066 63.100 0.209 0.000 0.768 241 P CB 0.388 32.175 31.700 0.144 0.000 0.842 242 L N 4.657 126.097 121.223 0.361 0.000 2.276 242 L HA 0.388 4.729 4.340 0.001 0.000 0.286 242 L C 0.484 177.512 176.870 0.263 0.000 1.061 242 L CA 0.357 55.448 54.840 0.419 0.000 0.807 242 L CB 0.411 42.705 42.059 0.393 0.000 1.177 242 L HN 0.419 nan 8.230 nan 0.000 0.429 243 T N 0.672 115.312 114.554 0.142 0.000 2.936 243 T HA 0.268 4.619 4.350 0.001 0.000 0.282 243 T C 0.655 175.332 174.700 -0.039 0.000 1.003 243 T CA -0.450 61.608 62.100 -0.071 0.000 1.005 243 T CB 1.292 69.976 68.868 -0.306 0.000 1.097 243 T HN 0.553 nan 8.240 nan 0.000 0.532 244 Q N 0.143 119.923 119.800 -0.033 0.000 2.170 244 Q HA -0.114 4.226 4.340 0.001 0.000 0.203 244 Q C 1.587 177.581 176.000 -0.010 0.000 0.976 244 Q CA 1.842 57.643 55.803 -0.003 0.000 0.858 244 Q CB -0.689 28.048 28.738 -0.001 0.000 0.907 244 Q HN 0.752 nan 8.270 nan 0.000 0.433 245 D N -0.888 119.470 120.400 -0.070 0.000 2.097 245 D HA -0.162 4.478 4.640 0.001 0.000 0.195 245 D C 1.659 177.994 176.300 0.057 0.000 0.989 245 D CA 1.186 55.165 54.000 -0.036 0.000 0.827 245 D CB -0.202 40.547 40.800 -0.084 0.000 0.966 245 D HN 0.430 nan 8.370 nan 0.000 0.456 246 H N 0.441 119.538 119.070 0.044 0.000 2.353 246 H HA -0.113 4.443 4.556 0.001 0.000 0.298 246 H C 2.425 177.776 175.328 0.038 0.000 1.103 246 H CA 1.466 57.544 56.048 0.049 0.000 1.293 246 H CB -0.861 28.939 29.762 0.063 0.000 1.372 246 H HN 0.161 nan 8.280 nan 0.000 0.501 247 V N -0.377 119.629 119.914 0.152 0.000 2.407 247 V HA -0.166 3.955 4.120 0.001 0.000 0.248 247 V C 1.791 177.920 176.094 0.058 0.000 1.055 247 V CA 2.143 64.494 62.300 0.085 0.000 1.049 247 V CB -0.304 31.551 31.823 0.053 0.000 0.662 247 V HN 0.130 nan 8.190 nan 0.000 0.455 248 D N 0.871 121.304 120.400 0.054 0.000 2.117 248 D HA -0.066 4.575 4.640 0.001 0.000 0.198 248 D C 2.189 178.511 176.300 0.036 0.000 0.982 248 D CA 1.863 55.884 54.000 0.035 0.000 0.828 248 D CB -0.303 40.514 40.800 0.029 0.000 0.967 248 D HN 0.508 nan 8.370 nan 0.000 0.464 249 I N 0.689 121.297 120.570 0.064 0.000 2.315 249 I HA -0.243 3.927 4.170 0.001 0.000 0.251 249 I C 2.065 178.201 176.117 0.031 0.000 1.125 249 I CA 0.802 62.141 61.300 0.065 0.000 1.392 249 I CB -0.119 37.946 38.000 0.109 0.000 1.065 249 I HN -0.017 nan 8.210 nan 0.000 0.424 250 L N 0.164 121.397 121.223 0.017 0.000 2.554 250 L HA 0.034 4.375 4.340 0.001 0.000 0.226 250 L C 2.498 179.290 176.870 -0.129 0.000 1.137 250 L CA 0.373 55.176 54.840 -0.063 0.000 0.863 250 L CB -0.815 41.237 42.059 -0.011 0.000 0.985 250 L HN 0.269 nan 8.230 nan 0.000 0.451 251 G N 1.704 110.469 108.800 -0.059 0.000 2.553 251 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 251 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 251 G C -0.639 174.206 174.900 -0.091 0.000 1.195 251 G CA 0.881 45.946 45.100 -0.059 0.000 0.779 251 G HN 0.309 nan 8.290 nan 0.000 0.577 252 P HA -0.092 nan 4.420 nan 0.000 0.214 252 P C 2.130 179.348 177.300 -0.137 0.000 1.163 252 P CA 0.874 63.930 63.100 -0.073 0.000 0.889 252 P CB -0.205 31.476 31.700 -0.032 0.000 0.790 253 L N -1.263 119.820 121.223 -0.232 0.000 2.083 253 L HA -0.180 4.160 4.340 0.001 0.000 0.209 253 L C 2.618 179.176 176.870 -0.520 0.000 1.083 253 L CA 1.489 56.093 54.840 -0.394 0.000 0.752 253 L CB -0.971 40.736 42.059 -0.586 0.000 0.899 253 L HN 0.066 nan 8.230 nan 0.000 0.433 254 S N -0.330 115.074 115.700 -0.494 0.000 2.343 254 S HA -0.208 4.263 4.470 0.001 0.000 0.219 254 S C 2.112 176.657 174.600 -0.092 0.000 1.033 254 S CA 1.399 59.442 58.200 -0.260 0.000 1.014 254 S CB -0.154 62.974 63.200 -0.121 0.000 0.915 254 S HN 0.466 nan 8.310 nan 0.000 0.435 255 A N 0.388 123.157 122.820 -0.085 0.000 2.070 255 A HA -0.093 4.228 4.320 0.001 0.000 0.220 255 A C 2.060 179.622 177.584 -0.038 0.000 1.159 255 A CA 1.548 53.560 52.037 -0.043 0.000 0.656 255 A CB -0.594 18.385 19.000 -0.036 0.000 0.800 255 A HN 0.709 nan 8.150 nan 0.000 0.453 256 Q N -0.616 119.149 119.800 -0.059 0.000 2.245 256 Q HA -0.102 4.238 4.340 0.001 0.000 0.201 256 Q C 1.875 177.865 176.000 -0.016 0.000 0.955 256 Q CA 1.680 57.459 55.803 -0.039 0.000 0.870 256 Q CB 0.032 28.738 28.738 -0.052 0.000 0.945 256 Q HN 0.791 nan 8.270 nan 0.000 0.461 257 T N -5.218 109.340 114.554 0.006 0.000 3.014 257 T HA 0.277 4.628 4.350 0.001 0.000 0.250 257 T C 1.224 175.946 174.700 0.037 0.000 1.060 257 T CA 0.557 62.685 62.100 0.047 0.000 1.040 257 T CB 0.722 69.685 68.868 0.157 0.000 0.971 257 T HN 0.365 nan 8.240 nan 0.000 0.497 258 G N 1.589 110.410 108.800 0.035 0.000 2.136 258 G HA2 -0.186 3.774 3.960 0.001 0.000 0.242 258 G HA3 -0.186 3.774 3.960 0.001 0.000 0.242 258 G C -0.087 174.836 174.900 0.039 0.000 0.989 258 G CA 0.096 45.209 45.100 0.022 0.000 0.682 258 G HN 0.659 nan 8.290 nan 0.000 0.522 259 I N 1.277 121.907 120.570 0.101 0.000 2.362 259 I HA 0.611 4.781 4.170 0.001 0.000 0.289 259 I C 0.915 177.123 176.117 0.151 0.000 0.994 259 I CA -0.640 60.721 61.300 0.102 0.000 1.158 259 I CB 1.714 39.763 38.000 0.082 0.000 1.315 259 I HN 0.275 nan 8.210 nan 0.000 0.451 260 A N 5.467 128.335 122.820 0.080 0.000 2.483 260 A HA 0.217 4.538 4.320 0.001 0.000 0.238 260 A C 1.311 178.963 177.584 0.112 0.000 1.070 260 A CA -0.285 51.798 52.037 0.077 0.000 0.770 260 A CB 0.465 19.489 19.000 0.039 0.000 1.008 260 A HN 0.651 nan 8.150 nan 0.000 0.497 261 V N 2.492 122.474 119.914 0.113 0.000 2.287 261 V HA -0.270 3.850 4.120 0.001 0.000 0.248 261 V C 2.391 178.492 176.094 0.013 0.000 1.053 261 V CA 2.331 64.701 62.300 0.116 0.000 1.027 261 V CB -0.985 30.881 31.823 0.072 0.000 0.646 261 V HN 0.806 nan 8.190 nan 0.000 0.447 262 L N -0.259 120.965 121.223 0.001 0.000 2.191 262 L HA -0.156 4.184 4.340 0.001 0.000 0.212 262 L C 2.252 179.112 176.870 -0.016 0.000 1.103 262 L CA 1.227 56.052 54.840 -0.025 0.000 0.769 262 L CB -0.629 41.435 42.059 0.010 0.000 0.908 262 L HN 0.385 nan 8.230 nan 0.000 0.438 263 D N -0.449 119.952 120.400 0.002 0.000 2.162 263 D HA -0.161 4.480 4.640 0.001 0.000 0.203 263 D C 2.082 178.361 176.300 -0.034 0.000 0.967 263 D CA 0.976 54.978 54.000 0.003 0.000 0.840 263 D CB 0.083 40.883 40.800 0.001 0.000 0.972 263 D HN 0.183 nan 8.370 nan 0.000 0.482 264 M N 0.443 119.998 119.600 -0.075 0.000 2.175 264 M HA -0.092 4.388 4.480 0.001 0.000 0.264 264 M C 1.985 178.200 176.300 -0.142 0.000 1.063 264 M CA 1.108 56.311 55.300 -0.163 0.000 1.119 264 M CB -0.460 31.943 32.600 -0.328 0.000 1.377 264 M HN -0.016 nan 8.290 nan 0.000 0.415 265 C N -0.188 119.002 119.300 -0.183 0.000 2.425 265 C HA -0.039 4.421 4.460 0.001 0.000 0.277 265 C C 2.858 177.835 174.990 -0.021 0.000 1.280 265 C CA 0.882 59.701 59.018 -0.332 0.000 1.744 265 C CB -1.779 25.579 27.740 -0.637 0.000 1.989 265 C HN 0.703 nan 8.230 nan 0.000 0.491 266 A N 0.513 123.349 122.820 0.026 0.000 1.933 266 A HA 0.046 4.367 4.320 0.001 0.000 0.218 266 A C 2.350 179.987 177.584 0.089 0.000 1.175 266 A CA 2.074 54.170 52.037 0.097 0.000 0.628 266 A CB -0.791 18.287 19.000 0.129 0.000 0.814 266 A HN 0.570 nan 8.150 nan 0.000 0.444 267 A N -0.407 122.443 122.820 0.051 0.000 1.873 267 A HA -0.016 4.305 4.320 0.001 0.000 0.215 267 A C 2.200 179.796 177.584 0.019 0.000 1.186 267 A CA 1.381 53.448 52.037 0.050 0.000 0.616 267 A CB -0.612 18.420 19.000 0.052 0.000 0.823 267 A HN 0.528 nan 8.150 nan 0.000 0.442 268 L N -0.488 120.737 121.223 0.003 0.000 2.042 268 L HA -0.224 4.116 4.340 0.001 0.000 0.210 268 L C 2.585 179.445 176.870 -0.016 0.000 1.076 268 L CA 2.363 57.201 54.840 -0.003 0.000 0.749 268 L CB -0.388 41.714 42.059 0.071 0.000 0.893 268 L HN 0.530 nan 8.230 nan 0.000 0.432 269 K N 0.020 120.465 120.400 0.076 0.000 2.044 269 K HA -0.310 4.010 4.320 0.001 0.000 0.210 269 K C 2.010 178.547 176.600 -0.105 0.000 1.049 269 K CA 2.227 58.502 56.287 -0.020 0.000 0.927 269 K CB -0.166 32.374 32.500 0.067 0.000 0.713 269 K HN 0.394 nan 8.250 nan 0.000 0.443 270 E N 0.416 120.591 120.200 -0.041 0.000 2.077 270 E HA -0.180 4.170 4.350 0.001 0.000 0.193 270 E C 2.131 178.708 176.600 -0.039 0.000 0.989 270 E CA 1.010 57.393 56.400 -0.027 0.000 0.800 270 E CB -0.021 29.711 29.700 0.054 0.000 0.746 270 E HN 0.327 nan 8.360 nan 0.000 0.452 271 L N 0.594 121.789 121.223 -0.048 0.000 2.046 271 L HA -0.210 4.130 4.340 0.001 0.000 0.208 271 L C 2.570 179.357 176.870 -0.138 0.000 1.077 271 L CA 0.845 55.659 54.840 -0.044 0.000 0.747 271 L CB -0.365 41.656 42.059 -0.063 0.000 0.896 271 L HN 0.270 nan 8.230 nan 0.000 0.432 272 L N -0.803 120.236 121.223 -0.306 0.000 2.056 272 L HA -0.220 4.120 4.340 0.001 0.000 0.207 272 L C 2.634 179.127 176.870 -0.627 0.000 1.078 272 L CA 1.330 55.782 54.840 -0.647 0.000 0.749 272 L CB -0.436 40.979 42.059 -1.073 0.000 0.901 272 L HN 0.373 nan 8.230 nan 0.000 0.433 273 Q N -0.536 119.053 119.800 -0.352 0.000 2.245 273 Q HA -0.044 4.296 4.340 0.001 0.000 0.201 273 Q C 0.924 176.920 176.000 -0.007 0.000 0.955 273 Q CA 0.752 56.494 55.803 -0.101 0.000 0.870 273 Q CB 0.162 28.869 28.738 -0.051 0.000 0.945 273 Q HN 0.512 nan 8.270 nan 0.000 0.461 274 N N -0.514 118.179 118.700 -0.012 0.000 2.170 274 N HA 0.144 4.884 4.740 0.001 0.000 0.222 274 N C 0.281 175.828 175.510 0.062 0.000 1.218 274 N CA 0.780 53.855 53.050 0.041 0.000 0.889 274 N CB 1.676 40.200 38.487 0.061 0.000 1.083 274 N HN 0.193 nan 8.380 nan 0.000 0.520 275 G N 1.573 110.401 108.800 0.047 0.000 2.804 275 G HA2 -0.296 3.664 3.960 0.001 0.000 0.230 275 G HA3 -0.296 3.664 3.960 0.001 0.000 0.230 275 G C 0.446 175.431 174.900 0.141 0.000 1.386 275 G CA -0.030 45.118 45.100 0.079 0.000 0.875 275 G HN 0.209 nan 8.290 nan 0.000 0.557 276 M N 0.947 120.649 119.600 0.169 0.000 2.428 276 M HA 0.172 4.652 4.480 0.001 0.000 0.239 276 M C 1.132 177.508 176.300 0.127 0.000 1.121 276 M CA 0.346 55.812 55.300 0.276 0.000 1.019 276 M CB -0.116 32.673 32.600 0.315 0.000 1.485 276 M HN 0.625 nan 8.290 nan 0.000 0.484 277 N N 1.187 119.930 118.700 0.072 0.000 2.708 277 N HA -0.205 4.535 4.740 0.001 0.000 0.249 277 N C 0.871 176.355 175.510 -0.044 0.000 1.097 277 N CA 1.018 54.071 53.050 0.006 0.000 0.710 277 N CB -1.776 36.703 38.487 -0.013 0.000 1.032 277 N HN 0.754 nan 8.380 nan 0.000 0.551 278 G N -1.104 107.685 108.800 -0.017 0.000 2.225 278 G HA2 -0.370 3.591 3.960 0.001 0.000 0.254 278 G HA3 -0.370 3.591 3.960 0.001 0.000 0.254 278 G C 0.307 175.164 174.900 -0.071 0.000 0.988 278 G CA 0.650 45.729 45.100 -0.035 0.000 0.625 278 G HN 0.561 nan 8.290 nan 0.000 0.527 279 R N 0.659 121.071 120.500 -0.147 0.000 2.583 279 R HA 0.604 4.945 4.340 0.001 0.000 0.268 279 R C 0.652 176.966 176.300 0.024 0.000 1.101 279 R CA 0.526 56.482 56.100 -0.241 0.000 1.180 279 R CB 0.522 30.320 30.300 -0.836 0.000 1.128 279 R HN 0.441 nan 8.270 nan 0.000 0.568 280 T N -2.113 112.500 114.554 0.097 0.000 2.916 280 T HA 0.654 5.005 4.350 0.001 0.000 0.292 280 T C -0.141 174.798 174.700 0.397 0.000 1.064 280 T CA -0.848 61.395 62.100 0.238 0.000 1.011 280 T CB 1.235 70.194 68.868 0.153 0.000 1.152 280 T HN 0.362 nan 8.240 nan 0.000 0.510 281 I N 1.930 122.687 120.570 0.312 0.000 2.466 281 I HA 0.345 4.516 4.170 0.001 0.000 0.289 281 I C 0.162 176.294 176.117 0.026 0.000 1.026 281 I CA -1.151 60.203 61.300 0.090 0.000 1.078 281 I CB 1.705 39.501 38.000 -0.340 0.000 1.249 281 I HN 0.767 nan 8.210 nan 0.000 0.429 282 L N 6.672 127.861 121.223 -0.056 0.000 3.781 282 L HA -0.323 4.017 4.340 0.001 0.000 0.426 282 L C 1.285 178.253 176.870 0.163 0.000 1.197 282 L CA 0.818 55.657 54.840 -0.002 0.000 0.907 282 L CB -1.708 40.279 42.059 -0.121 0.000 1.812 282 L HN 1.177 nan 8.230 nan 0.000 0.956 283 G N -1.357 107.534 108.800 0.150 0.000 2.245 283 G HA2 -0.375 3.586 3.960 0.001 0.000 0.264 283 G HA3 -0.375 3.586 3.960 0.001 0.000 0.264 283 G C 0.364 175.375 174.900 0.185 0.000 0.985 283 G CA 0.685 45.876 45.100 0.152 0.000 0.625 283 G HN 0.712 nan 8.290 nan 0.000 0.536 284 S N -0.099 115.766 115.700 0.276 0.000 2.632 284 S HA 0.600 5.070 4.470 0.001 0.000 0.271 284 S C 1.660 176.410 174.600 0.250 0.000 1.260 284 S CA 0.979 59.345 58.200 0.277 0.000 1.010 284 S CB 1.264 64.697 63.200 0.388 0.000 0.965 284 S HN 1.003 nan 8.310 nan 0.000 0.534 285 T N 1.234 115.892 114.554 0.173 0.000 3.022 285 T HA 0.293 4.643 4.350 0.001 0.000 0.250 285 T C 0.746 175.532 174.700 0.143 0.000 1.060 285 T CA 0.046 62.236 62.100 0.150 0.000 1.013 285 T CB -0.707 68.218 68.868 0.095 0.000 0.982 285 T HN 0.688 nan 8.240 nan 0.000 0.508 286 I N -1.635 119.004 120.570 0.115 0.000 3.108 286 I HA 0.634 4.804 4.170 0.001 0.000 0.312 286 I C -0.970 175.146 176.117 -0.002 0.000 1.095 286 I CA -2.125 59.213 61.300 0.063 0.000 1.000 286 I CB 1.707 39.711 38.000 0.007 0.000 1.229 286 I HN -0.188 nan 8.210 nan 0.000 0.454 287 L N 2.095 123.292 121.223 -0.043 0.000 2.361 287 L HA 0.326 4.666 4.340 0.001 0.000 0.278 287 L C 0.003 176.540 176.870 -0.554 0.000 1.113 287 L CA 0.018 54.732 54.840 -0.209 0.000 0.849 287 L CB 0.283 42.381 42.059 0.066 0.000 1.155 287 L HN 0.588 nan 8.230 nan 0.000 0.452 288 E N 2.975 122.358 120.200 -1.361 0.000 2.229 288 E HA 0.076 4.427 4.350 0.001 0.000 0.283 288 E C -0.202 176.022 176.600 -0.627 0.000 1.030 288 E CA -0.404 55.370 56.400 -1.042 0.000 0.836 288 E CB 0.937 29.778 29.700 -1.431 0.000 1.068 288 E HN 0.547 nan 8.360 nan 0.000 0.401 289 D N 2.990 123.179 120.400 -0.351 0.000 2.535 289 D HA 0.017 4.657 4.640 0.001 0.000 0.229 289 D C -0.254 175.935 176.300 -0.186 0.000 1.238 289 D CA -0.042 53.830 54.000 -0.214 0.000 0.824 289 D CB 0.109 40.772 40.800 -0.227 0.000 1.045 289 D HN 0.511 nan 8.370 nan 0.000 0.500 290 E N 0.113 120.149 120.200 -0.274 0.000 2.411 290 E HA 0.192 4.543 4.350 0.001 0.000 0.204 290 E C -0.822 175.430 176.600 -0.580 0.000 1.059 290 E CA -0.266 55.888 56.400 -0.410 0.000 1.112 290 E CB 0.207 29.601 29.700 -0.510 0.000 1.168 290 E HN 0.202 nan 8.360 nan 0.000 0.445 291 F N 0.782 120.725 119.950 -0.013 0.000 2.553 291 F HA 0.146 4.674 4.527 0.000 0.000 0.335 291 F C 0.831 176.689 175.800 0.097 0.000 1.148 291 F CA -1.052 56.999 58.000 0.085 0.000 0.963 291 F CB 1.542 40.699 39.000 0.262 0.000 1.217 291 F HN -0.177 nan 8.300 nan 0.000 0.441 292 T N 0.169 114.867 114.554 0.241 0.000 2.788 292 T HA 0.259 4.610 4.350 0.001 0.000 0.287 292 T C -2.055 172.784 174.700 0.233 0.000 1.007 292 T CA -1.715 60.506 62.100 0.201 0.000 1.005 292 T CB 1.434 70.422 68.868 0.200 0.000 1.012 292 T HN 0.217 nan 8.240 nan 0.000 0.530 293 P HA -0.026 nan 4.420 nan 0.000 0.216 293 P C 1.214 178.630 177.300 0.194 0.000 1.150 293 P CA 0.571 63.770 63.100 0.164 0.000 0.837 293 P CB -0.134 31.640 31.700 0.123 0.000 0.786 294 F N 1.240 121.242 119.950 0.087 0.000 2.134 294 F HA -0.188 4.340 4.527 0.001 0.000 0.299 294 F C 1.593 177.458 175.800 0.108 0.000 1.097 294 F CA 1.665 59.715 58.000 0.083 0.000 1.264 294 F CB -0.811 38.237 39.000 0.080 0.000 1.001 294 F HN -0.138 nan 8.300 nan 0.000 0.479 295 D N 0.001 120.420 120.400 0.033 0.000 2.144 295 D HA -0.152 4.488 4.640 0.001 0.000 0.199 295 D C 2.598 178.909 176.300 0.019 0.000 0.984 295 D CA 1.448 55.424 54.000 -0.041 0.000 0.834 295 D CB -0.666 40.249 40.800 0.193 0.000 0.955 295 D HN 0.275 nan 8.370 nan 0.000 0.465 296 V N 1.543 121.535 119.914 0.131 0.000 2.261 296 V HA -0.214 3.906 4.120 0.001 0.000 0.246 296 V C 2.803 178.918 176.094 0.034 0.000 1.047 296 V CA 1.824 64.210 62.300 0.144 0.000 1.015 296 V CB -0.608 31.285 31.823 0.117 0.000 0.642 296 V HN 0.187 nan 8.190 nan 0.000 0.446 297 V N -0.666 119.233 119.914 -0.025 0.000 2.720 297 V HA -0.205 3.915 4.120 0.001 0.000 0.256 297 V C 2.332 178.362 176.094 -0.106 0.000 1.082 297 V CA 2.310 64.581 62.300 -0.047 0.000 1.101 297 V CB -0.887 30.928 31.823 -0.013 0.000 0.693 297 V HN 0.497 nan 8.190 nan 0.000 0.479 298 R N 0.092 120.452 120.500 -0.232 0.000 2.062 298 R HA -0.095 4.245 4.340 0.001 0.000 0.226 298 R C 2.578 178.792 176.300 -0.144 0.000 1.125 298 R CA 1.694 57.631 56.100 -0.272 0.000 0.966 298 R CB -0.360 29.623 30.300 -0.527 0.000 0.861 298 R HN 0.697 nan 8.270 nan 0.000 0.433 299 Q N -0.341 119.396 119.800 -0.104 0.000 2.172 299 Q HA -0.024 4.317 4.340 0.001 0.000 0.200 299 Q C -0.238 175.772 176.000 0.016 0.000 0.964 299 Q CA 0.776 56.543 55.803 -0.061 0.000 0.855 299 Q CB 0.282 28.957 28.738 -0.105 0.000 0.918 299 Q HN 0.345 nan 8.270 nan 0.000 0.444 300 C N 0.579 119.911 119.300 0.053 0.000 2.382 300 C HA 0.417 4.877 4.460 0.001 0.000 0.363 300 C C 0.516 175.509 174.990 0.006 0.000 1.213 300 C CA -0.907 58.138 59.018 0.045 0.000 2.363 300 C CB 1.093 28.855 27.740 0.036 0.000 2.397 300 C HN 0.393 nan 8.230 nan 0.000 0.573 301 S N 0.860 116.562 115.700 0.004 0.000 2.549 301 S HA 0.400 4.870 4.470 0.001 0.000 0.283 301 S C 0.679 175.275 174.600 -0.007 0.000 1.320 301 S CA 0.088 58.287 58.200 -0.002 0.000 1.058 301 S CB 0.193 63.391 63.200 -0.002 0.000 0.882 301 S HN 0.962 nan 8.310 nan 0.000 0.498 302 G N 0.000 108.798 108.800 -0.004 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 302 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925