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 2z9k_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 SGVTFQ 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 0.000 174.631 174.600 0.051 0.000 1.055 1 S CA 0.000 58.218 58.200 0.029 0.000 1.107 1 S CB 0.000 63.216 63.200 0.026 0.000 0.593 2 G N 0.480 109.329 108.800 0.083 0.000 2.707 2 G HA2 0.233 4.194 3.960 0.000 0.000 0.686 2 G HA3 0.233 4.194 3.960 0.000 0.000 0.686 2 G C -1.257 173.751 174.900 0.181 0.000 1.315 2 G CA -0.133 45.029 45.100 0.102 0.000 0.832 2 G HN 1.591 nan 8.290 nan 0.000 0.573 3 F N 1.246 121.181 119.950 -0.026 0.000 2.722 3 F HA 0.712 5.239 4.527 0.000 0.000 0.336 3 F C -0.175 175.618 175.800 -0.012 0.000 1.216 3 F CA -0.889 57.074 58.000 -0.062 0.000 1.065 3 F CB 1.444 40.366 39.000 -0.131 0.000 1.325 3 F HN 0.643 nan 8.300 nan 0.000 0.524 4 R N 3.174 123.440 120.500 -0.390 0.000 2.854 4 R HA 0.344 4.685 4.340 0.000 0.000 0.271 4 R C -0.909 175.348 176.300 -0.071 0.000 0.994 4 R CA -1.209 54.807 56.100 -0.139 0.000 0.945 4 R CB 2.173 32.423 30.300 -0.083 0.000 1.194 4 R HN 0.638 nan 8.270 nan 0.000 0.476 5 K N 3.398 123.892 120.400 0.156 0.000 2.155 5 K HA 0.161 4.481 4.320 0.000 0.000 0.240 5 K C 0.084 176.658 176.600 -0.043 0.000 1.193 5 K CA -0.065 56.309 56.287 0.145 0.000 1.104 5 K CB -0.145 32.371 32.500 0.025 0.000 1.558 5 K HN 0.440 nan 8.250 nan 0.000 0.313 6 M N 0.895 120.444 119.600 -0.086 0.000 2.314 6 M HA 0.527 5.008 4.480 0.000 0.000 0.342 6 M C -0.420 175.746 176.300 -0.224 0.000 1.171 6 M CA -0.522 54.692 55.300 -0.143 0.000 1.098 6 M CB 1.697 34.201 32.600 -0.160 0.000 1.559 6 M HN 0.225 nan 8.290 nan 0.000 0.459 7 A N 2.229 124.935 122.820 -0.191 0.000 2.269 7 A HA 0.820 5.140 4.320 0.000 0.000 0.327 7 A C -0.906 176.546 177.584 -0.221 0.000 1.112 7 A CA -0.735 51.166 52.037 -0.227 0.000 0.865 7 A CB 0.530 19.454 19.000 -0.126 0.000 1.227 7 A HN 0.777 nan 8.150 nan 0.000 0.498 8 F N 0.281 120.185 119.950 -0.076 0.000 2.410 8 F HA 0.384 4.912 4.527 0.000 0.000 0.334 8 F C -1.727 174.146 175.800 0.123 0.000 1.134 8 F CA -1.390 56.629 58.000 0.032 0.000 1.227 8 F CB 0.182 39.226 39.000 0.072 0.000 1.194 8 F HN 0.266 nan 8.300 nan 0.000 0.571 9 P HA 0.017 nan 4.420 nan 0.000 0.264 9 P C 0.115 177.588 177.300 0.289 0.000 1.193 9 P CA 0.257 63.492 63.100 0.225 0.000 0.763 9 P CB 0.614 32.414 31.700 0.166 0.000 0.810 10 S N 1.261 117.103 115.700 0.238 0.000 2.558 10 S HA 0.032 4.502 4.470 0.000 0.000 0.217 10 S C 2.070 176.695 174.600 0.042 0.000 0.975 10 S CA 0.419 58.745 58.200 0.211 0.000 0.912 10 S CB -0.856 62.485 63.200 0.236 0.000 0.776 10 S HN 0.488 nan 8.310 nan 0.000 0.526 11 G N 2.823 111.652 108.800 0.049 0.000 2.529 11 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 11 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 11 G C 1.460 176.343 174.900 -0.028 0.000 1.177 11 G CA 1.004 46.114 45.100 0.016 0.000 0.773 11 G HN 0.576 nan 8.290 nan 0.000 0.573 12 K N -0.266 120.101 120.400 -0.055 0.000 2.211 12 K HA -0.012 4.308 4.320 0.000 0.000 0.204 12 K C 2.427 178.955 176.600 -0.120 0.000 1.047 12 K CA 1.014 57.250 56.287 -0.085 0.000 0.935 12 K CB -0.062 32.378 32.500 -0.100 0.000 0.728 12 K HN 0.318 nan 8.250 nan 0.000 0.452 13 V N 0.913 120.698 119.914 -0.216 0.000 2.825 13 V HA -0.100 4.020 4.120 0.000 0.000 0.246 13 V C 1.736 177.786 176.094 -0.073 0.000 1.068 13 V CA 1.125 63.306 62.300 -0.198 0.000 1.088 13 V CB -0.178 31.318 31.823 -0.546 0.000 0.733 13 V HN 0.253 nan 8.190 nan 0.000 0.468 14 E N 1.206 121.377 120.200 -0.047 0.000 2.085 14 E HA -0.187 4.163 4.350 0.000 0.000 0.194 14 E C 2.168 178.777 176.600 0.015 0.000 0.994 14 E CA 1.389 57.792 56.400 0.005 0.000 0.801 14 E CB -0.428 29.286 29.700 0.023 0.000 0.743 14 E HN 0.620 nan 8.360 nan 0.000 0.453 15 G N -0.196 108.602 108.800 -0.004 0.000 2.708 15 G HA2 -0.171 3.789 3.960 0.000 0.000 0.210 15 G HA3 -0.171 3.789 3.960 0.000 0.000 0.210 15 G C 1.059 175.951 174.900 -0.013 0.000 1.141 15 G CA 0.388 45.484 45.100 -0.006 0.000 0.788 15 G HN 0.279 nan 8.290 nan 0.000 0.531 16 C N 0.203 119.505 119.300 0.005 0.000 3.336 16 C HA 0.433 4.893 4.460 0.000 0.000 0.291 16 C C 0.561 175.610 174.990 0.099 0.000 1.363 16 C CA -0.850 58.179 59.018 0.019 0.000 1.737 16 C CB -0.536 27.179 27.740 -0.042 0.000 2.274 16 C HN 0.254 nan 8.230 nan 0.000 0.663 17 M N 2.570 122.218 119.600 0.080 0.000 2.185 17 M HA 0.442 4.922 4.480 0.000 0.000 0.357 17 M C -0.023 176.336 176.300 0.098 0.000 1.260 17 M CA 0.427 55.767 55.300 0.068 0.000 1.124 17 M CB 0.317 32.941 32.600 0.040 0.000 1.600 17 M HN 0.229 nan 8.290 nan 0.000 0.467 18 V N 1.348 121.296 119.914 0.057 0.000 3.167 18 V HA 0.672 4.792 4.120 0.000 0.000 0.310 18 V C -0.942 175.137 176.094 -0.026 0.000 1.207 18 V CA -1.049 61.258 62.300 0.013 0.000 1.059 18 V CB 2.111 33.900 31.823 -0.057 0.000 1.079 18 V HN 0.845 nan 8.190 nan 0.000 0.446 19 Q N 0.201 119.974 119.800 -0.045 0.000 2.274 19 Q HA 0.776 5.116 4.340 0.000 0.000 0.260 19 Q C -1.785 174.179 176.000 -0.061 0.000 0.974 19 Q CA -0.673 55.107 55.803 -0.038 0.000 0.876 19 Q CB 2.178 30.907 28.738 -0.016 0.000 1.297 19 Q HN 0.791 nan 8.270 nan 0.000 0.446 20 V N 2.873 122.756 119.914 -0.052 0.000 2.577 20 V HA 0.488 4.608 4.120 0.000 0.000 0.303 20 V C -0.717 175.374 176.094 -0.004 0.000 1.042 20 V CA -0.597 61.677 62.300 -0.043 0.000 0.872 20 V CB 2.052 33.828 31.823 -0.078 0.000 0.998 20 V HN 0.859 nan 8.190 nan 0.000 0.423 21 T N 3.205 117.774 114.554 0.025 0.000 2.863 21 T HA 0.553 4.903 4.350 0.000 0.000 0.285 21 T C -0.995 173.729 174.700 0.041 0.000 1.009 21 T CA -0.433 61.682 62.100 0.025 0.000 0.989 21 T CB 1.610 70.481 68.868 0.005 0.000 1.004 21 T HN 0.803 nan 8.240 nan 0.000 0.455 22 C N 2.887 122.192 119.300 0.008 0.000 2.607 22 C HA 0.739 5.199 4.460 0.000 0.000 0.350 22 C C 1.222 176.167 174.990 -0.075 0.000 1.101 22 C CA 0.929 59.899 59.018 -0.079 0.000 1.282 22 C CB -0.395 27.305 27.740 -0.067 0.000 1.825 22 C HN 1.308 nan 8.230 nan 0.000 0.460 23 G N 4.793 113.530 108.800 -0.105 0.000 2.596 23 G HA2 -0.310 3.650 3.960 0.000 0.000 0.304 23 G HA3 -0.310 3.650 3.960 0.000 0.000 0.304 23 G C 0.988 175.865 174.900 -0.038 0.000 1.189 23 G CA 1.128 46.184 45.100 -0.072 0.000 0.986 23 G HN 1.605 nan 8.290 nan 0.000 0.548 24 T N 0.635 115.177 114.554 -0.019 0.000 3.054 24 T HA 0.457 4.808 4.350 0.000 0.000 0.255 24 T C 0.726 175.433 174.700 0.012 0.000 1.035 24 T CA 1.532 63.630 62.100 -0.003 0.000 0.941 24 T CB -0.234 68.633 68.868 -0.000 0.000 1.026 24 T HN 0.666 nan 8.240 nan 0.000 0.533 25 T N 2.175 116.739 114.554 0.016 0.000 2.767 25 T HA 0.545 4.896 4.350 0.000 0.000 0.288 25 T C -0.533 174.183 174.700 0.027 0.000 0.963 25 T CA -0.234 61.887 62.100 0.035 0.000 1.019 25 T CB 1.516 70.418 68.868 0.056 0.000 0.923 25 T HN 0.076 nan 8.240 nan 0.000 0.468 26 T N 4.400 118.972 114.554 0.032 0.000 2.861 26 T HA 0.726 5.076 4.350 0.000 0.000 0.287 26 T C -0.892 173.820 174.700 0.020 0.000 1.003 26 T CA -0.679 61.434 62.100 0.021 0.000 0.977 26 T CB 0.974 69.858 68.868 0.027 0.000 0.996 26 T HN 0.481 nan 8.240 nan 0.000 0.448 27 L N 0.628 121.843 121.223 -0.014 0.000 2.656 27 L HA 0.714 5.054 4.340 0.000 0.000 0.252 27 L C -0.764 176.071 176.870 -0.059 0.000 1.129 27 L CA -1.206 53.613 54.840 -0.036 0.000 0.962 27 L CB 0.535 42.535 42.059 -0.098 0.000 1.565 27 L HN 0.317 nan 8.230 nan 0.000 0.389 28 N N -0.343 118.305 118.700 -0.087 0.000 2.508 28 N HA 0.691 5.432 4.740 0.000 0.000 0.285 28 N C -0.522 174.919 175.510 -0.116 0.000 1.144 28 N CA 0.092 53.090 53.050 -0.086 0.000 0.978 28 N CB 1.810 40.245 38.487 -0.086 0.000 1.180 28 N HN 0.977 nan 8.380 nan 0.000 0.484 29 G N -0.061 108.685 108.800 -0.089 0.000 2.574 29 G HA2 0.529 4.489 3.960 0.000 0.000 0.299 29 G HA3 0.529 4.489 3.960 0.000 0.000 0.299 29 G C -1.523 173.348 174.900 -0.049 0.000 1.298 29 G CA -0.430 44.614 45.100 -0.093 0.000 0.952 29 G HN 0.371 nan 8.290 nan 0.000 0.477 30 L N 1.123 122.326 121.223 -0.034 0.000 2.276 30 L HA 0.659 4.999 4.340 0.000 0.000 0.286 30 L C -1.287 175.661 176.870 0.130 0.000 1.024 30 L CA -1.017 53.799 54.840 -0.039 0.000 0.826 30 L CB 1.065 42.979 42.059 -0.242 0.000 1.211 30 L HN 0.564 nan 8.230 nan 0.000 0.422 31 W N 8.026 129.272 121.300 -0.090 0.000 2.311 31 W HA 0.572 5.233 4.660 0.000 0.000 0.317 31 W C -1.781 174.700 176.519 -0.063 0.000 1.065 31 W CA -1.320 55.990 57.345 -0.060 0.000 1.364 31 W CB 0.537 29.964 29.460 -0.055 0.000 1.233 31 W HN 0.358 nan 8.180 nan 0.000 0.409 32 L N 8.209 129.491 121.223 0.098 0.000 2.356 32 L HA 0.290 4.630 4.340 0.000 0.000 0.277 32 L C 0.502 177.363 176.870 -0.014 0.000 0.996 32 L CA -0.835 53.939 54.840 -0.110 0.000 0.822 32 L CB 1.659 43.568 42.059 -0.250 0.000 1.256 32 L HN 0.405 nan 8.230 nan 0.000 0.413 33 D N 1.876 122.198 120.400 -0.129 0.000 3.771 33 D HA -0.289 4.351 4.640 0.000 0.000 0.145 33 D C 0.537 176.880 176.300 0.071 0.000 0.892 33 D CA 2.130 56.107 54.000 -0.039 0.000 1.080 33 D CB -0.330 40.511 40.800 0.069 0.000 0.498 33 D HN 0.947 nan 8.370 nan 0.000 0.499 34 D N 0.575 121.063 120.400 0.148 0.000 2.388 34 D HA 0.149 4.789 4.640 0.000 0.000 0.221 34 D C -0.244 176.156 176.300 0.168 0.000 1.133 34 D CA 0.155 54.285 54.000 0.215 0.000 0.831 34 D CB -0.012 40.859 40.800 0.117 0.000 0.962 34 D HN 0.183 nan 8.370 nan 0.000 0.502 35 T N -0.431 114.225 114.554 0.170 0.000 2.893 35 T HA 0.531 4.881 4.350 0.000 0.000 0.291 35 T C -0.634 174.053 174.700 -0.021 0.000 1.028 35 T CA -0.654 61.424 62.100 -0.036 0.000 0.995 35 T CB 2.602 71.344 68.868 -0.210 0.000 1.051 35 T HN -0.157 nan 8.240 nan 0.000 0.470 36 V N 3.003 122.773 119.914 -0.240 0.000 2.487 36 V HA 0.459 4.580 4.120 0.000 0.000 0.298 36 V C -1.371 174.511 176.094 -0.353 0.000 1.028 36 V CA -0.891 61.302 62.300 -0.178 0.000 0.860 36 V CB 1.026 32.722 31.823 -0.211 0.000 0.991 36 V HN 0.829 nan 8.190 nan 0.000 0.427 37 Y N 3.787 124.012 120.300 -0.126 0.000 2.360 37 Y HA 0.703 5.253 4.550 0.000 0.000 0.337 37 Y C 0.438 176.205 175.900 -0.221 0.000 1.039 37 Y CA -0.572 57.424 58.100 -0.174 0.000 1.109 37 Y CB 1.797 40.139 38.460 -0.196 0.000 1.201 37 Y HN 0.864 nan 8.280 nan 0.000 0.458 38 C N 1.493 120.724 119.300 -0.115 0.000 3.311 38 C HA 0.625 5.085 4.460 0.000 0.000 0.325 38 C C -3.124 171.705 174.990 -0.268 0.000 1.352 38 C CA -2.767 56.125 59.018 -0.211 0.000 1.308 38 C CB 1.695 29.306 27.740 -0.215 0.000 1.619 38 C HN 0.516 nan 8.230 nan 0.000 0.469 39 P HA 0.204 nan 4.420 nan 0.000 0.264 39 P C 0.804 177.908 177.300 -0.326 0.000 1.193 39 P CA 0.154 62.950 63.100 -0.507 0.000 0.763 39 P CB 0.460 31.611 31.700 -0.916 0.000 0.810 40 R N 4.500 124.906 120.500 -0.157 0.000 2.193 40 R HA -0.170 4.170 4.340 0.000 0.000 0.229 40 R C 1.586 177.938 176.300 0.086 0.000 1.110 40 R CA 1.324 57.373 56.100 -0.086 0.000 0.988 40 R CB -0.975 29.213 30.300 -0.187 0.000 0.871 40 R HN 0.614 nan 8.270 nan 0.000 0.458 41 H N 0.303 119.448 119.070 0.126 0.000 2.567 41 H HA 0.027 4.583 4.556 0.000 0.000 0.276 41 H C 1.542 176.968 175.328 0.164 0.000 1.016 41 H CA 0.728 56.947 56.048 0.286 0.000 1.186 41 H CB 0.017 29.934 29.762 0.258 0.000 1.351 41 H HN 0.174 nan 8.280 nan 0.000 0.605 42 V N 2.282 122.160 119.914 -0.061 0.000 2.759 42 V HA -0.171 3.949 4.120 0.000 0.000 0.256 42 V C 2.250 178.406 176.094 0.104 0.000 1.080 42 V CA 1.348 63.640 62.300 -0.013 0.000 1.101 42 V CB -0.630 31.167 31.823 -0.044 0.000 0.698 42 V HN 0.635 nan 8.190 nan 0.000 0.477 43 I N -2.217 118.452 120.570 0.165 0.000 3.684 43 I HA 0.171 4.341 4.170 0.000 0.000 0.304 43 I C 0.745 176.910 176.117 0.080 0.000 1.278 43 I CA -0.231 61.143 61.300 0.124 0.000 1.272 43 I CB -0.863 37.239 38.000 0.171 0.000 1.029 43 I HN 0.151 nan 8.210 nan 0.000 0.458 44 C N 2.821 122.195 119.300 0.124 0.000 2.452 44 C HA 0.482 4.942 4.460 0.000 0.000 0.379 44 C C 1.372 176.388 174.990 0.044 0.000 1.275 44 C CA -0.315 58.742 59.018 0.065 0.000 2.056 44 C CB 0.618 28.419 27.740 0.101 0.000 2.506 44 C HN 0.582 nan 8.230 nan 0.000 0.560 45 T N 0.370 114.926 114.554 0.004 0.000 2.862 45 T HA 0.507 4.857 4.350 0.000 0.000 0.276 45 T C 1.221 175.923 174.700 0.004 0.000 0.974 45 T CA -0.015 62.086 62.100 0.001 0.000 0.966 45 T CB 0.967 69.825 68.868 -0.016 0.000 1.072 45 T HN 0.775 nan 8.240 nan 0.000 0.538 46 A N 0.214 123.037 122.820 0.005 0.000 1.869 46 A HA -0.201 4.119 4.320 0.000 0.000 0.218 46 A C 2.247 179.827 177.584 -0.006 0.000 1.203 46 A CA 2.328 54.367 52.037 0.004 0.000 0.638 46 A CB -1.425 17.577 19.000 0.004 0.000 0.831 46 A HN 1.035 nan 8.150 nan 0.000 0.450 47 E N -0.740 119.452 120.200 -0.013 0.000 2.204 47 E HA -0.198 4.152 4.350 0.000 0.000 0.194 47 E C 1.224 177.804 176.600 -0.033 0.000 0.989 47 E CA 0.994 57.382 56.400 -0.020 0.000 0.824 47 E CB -0.097 29.590 29.700 -0.021 0.000 0.756 47 E HN 0.564 nan 8.360 nan 0.000 0.477 48 D N 0.325 120.701 120.400 -0.040 0.000 2.097 48 D HA -0.181 4.459 4.640 0.000 0.000 0.195 48 D C 1.736 177.988 176.300 -0.079 0.000 0.989 48 D CA 0.958 54.915 54.000 -0.072 0.000 0.827 48 D CB -0.138 40.613 40.800 -0.081 0.000 0.966 48 D HN 0.258 nan 8.370 nan 0.000 0.456 49 M N 0.290 119.866 119.600 -0.040 0.000 2.435 49 M HA -0.079 4.401 4.480 0.000 0.000 0.262 49 M C 2.139 178.426 176.300 -0.021 0.000 1.065 49 M CA 0.625 55.913 55.300 -0.021 0.000 1.076 49 M CB -0.764 31.833 32.600 -0.005 0.000 1.403 49 M HN 0.104 nan 8.290 nan 0.000 0.454 50 L N -0.613 120.594 121.223 -0.027 0.000 2.093 50 L HA -0.135 4.205 4.340 0.000 0.000 0.208 50 L C 0.781 177.638 176.870 -0.022 0.000 1.085 50 L CA 1.006 55.834 54.840 -0.020 0.000 0.755 50 L CB -0.415 41.632 42.059 -0.019 0.000 0.904 50 L HN 0.386 nan 8.230 nan 0.000 0.435 51 N N -0.688 117.989 118.700 -0.039 0.000 2.805 51 N HA 0.131 4.872 4.740 0.000 0.000 0.216 51 N C -2.717 172.747 175.510 -0.077 0.000 1.447 51 N CA -0.859 52.168 53.050 -0.039 0.000 0.785 51 N CB 0.685 39.155 38.487 -0.028 0.000 1.458 51 N HN -0.125 nan 8.380 nan 0.000 0.547 52 P HA 0.246 nan 4.420 nan 0.000 0.284 52 P C -1.058 176.082 177.300 -0.266 0.000 1.253 52 P CA -0.299 62.630 63.100 -0.284 0.000 0.800 52 P CB 1.034 32.410 31.700 -0.541 0.000 0.961 53 N N 2.483 121.047 118.700 -0.227 0.000 2.621 53 N HA 0.086 4.826 4.740 0.000 0.000 0.237 53 N C 0.530 175.974 175.510 -0.110 0.000 0.997 53 N CA -0.375 52.619 53.050 -0.094 0.000 0.918 53 N CB 0.307 38.772 38.487 -0.038 0.000 1.122 53 N HN 0.252 nan 8.380 nan 0.000 0.510 54 Y N 1.521 121.845 120.300 0.041 0.000 2.256 54 Y HA -0.178 4.373 4.550 0.000 0.000 0.288 54 Y C 2.341 178.270 175.900 0.049 0.000 1.155 54 Y CA 1.307 59.438 58.100 0.052 0.000 1.203 54 Y CB 0.175 38.674 38.460 0.064 0.000 0.980 54 Y HN 0.603 nan 8.280 nan 0.000 0.530 55 E N 0.323 120.627 120.200 0.174 0.000 2.051 55 E HA -0.268 4.082 4.350 0.000 0.000 0.192 55 E C 1.551 178.197 176.600 0.077 0.000 0.991 55 E CA 1.587 58.056 56.400 0.114 0.000 0.799 55 E CB -0.133 29.616 29.700 0.083 0.000 0.748 55 E HN 0.473 nan 8.360 nan 0.000 0.449 56 D N -0.303 120.124 120.400 0.044 0.000 2.144 56 D HA -0.094 4.546 4.640 0.000 0.000 0.200 56 D C 2.075 178.380 176.300 0.009 0.000 0.978 56 D CA 0.808 54.818 54.000 0.017 0.000 0.833 56 D CB 0.067 40.864 40.800 -0.005 0.000 0.961 56 D HN 0.173 nan 8.370 nan 0.000 0.470 57 L N -0.182 121.040 121.223 -0.002 0.000 2.109 57 L HA -0.061 4.279 4.340 0.000 0.000 0.207 57 L C 2.218 179.107 176.870 0.032 0.000 1.086 57 L CA 0.337 55.170 54.840 -0.012 0.000 0.760 57 L CB -0.294 41.729 42.059 -0.060 0.000 0.910 57 L HN 0.197 nan 8.230 nan 0.000 0.437 58 L N 0.010 121.289 121.223 0.093 0.000 2.109 58 L HA -0.115 4.225 4.340 0.000 0.000 0.207 58 L C 2.181 179.120 176.870 0.114 0.000 1.086 58 L CA 1.406 56.326 54.840 0.134 0.000 0.760 58 L CB -0.299 41.879 42.059 0.199 0.000 0.910 58 L HN 0.101 nan 8.230 nan 0.000 0.437 59 I N -0.679 119.945 120.570 0.091 0.000 2.700 59 I HA -0.247 3.923 4.170 0.000 0.000 0.261 59 I C 1.844 177.987 176.117 0.043 0.000 1.219 59 I CA 0.895 62.243 61.300 0.080 0.000 1.463 59 I CB -0.115 37.918 38.000 0.055 0.000 1.092 59 I HN 0.273 nan 8.210 nan 0.000 0.452 60 R N 0.391 120.897 120.500 0.009 0.000 2.310 60 R HA 0.102 4.443 4.340 0.000 0.000 0.202 60 R C -0.003 176.247 176.300 -0.083 0.000 0.933 60 R CA 0.105 56.187 56.100 -0.031 0.000 1.054 60 R CB 0.135 30.411 30.300 -0.039 0.000 0.985 60 R HN 0.087 nan 8.270 nan 0.000 0.489 61 K N 0.716 121.059 120.400 -0.096 0.000 2.185 61 K HA 0.343 4.663 4.320 0.000 0.000 0.240 61 K C 0.124 176.588 176.600 -0.226 0.000 0.983 61 K CA -0.407 55.733 56.287 -0.244 0.000 0.873 61 K CB 1.946 34.229 32.500 -0.362 0.000 1.118 61 K HN -0.023 nan 8.250 nan 0.000 0.441 62 S N -0.382 115.084 115.700 -0.391 0.000 2.715 62 S HA 0.346 4.816 4.470 0.000 0.000 0.307 62 S C 0.651 175.064 174.600 -0.312 0.000 1.119 62 S CA -0.740 57.277 58.200 -0.306 0.000 0.937 62 S CB 1.100 63.943 63.200 -0.595 0.000 1.150 62 S HN 0.426 nan 8.310 nan 0.000 0.521 63 N N 1.653 120.356 118.700 0.005 0.000 2.149 63 N HA -0.139 4.602 4.740 0.000 0.000 0.188 63 N C 1.487 177.063 175.510 0.110 0.000 1.019 63 N CA 1.753 54.910 53.050 0.178 0.000 0.857 63 N CB -0.807 37.835 38.487 0.259 0.000 0.997 63 N HN 0.855 nan 8.380 nan 0.000 0.426 64 H N -1.106 117.970 119.070 0.009 0.000 2.556 64 H HA 0.278 4.834 4.556 0.000 0.000 0.268 64 H C 1.005 176.261 175.328 -0.120 0.000 0.996 64 H CA 0.316 56.345 56.048 -0.032 0.000 1.157 64 H CB -0.292 29.451 29.762 -0.030 0.000 1.355 64 H HN -0.004 nan 8.280 nan 0.000 0.597 65 S N 0.208 115.657 115.700 -0.419 0.000 2.489 65 S HA 0.066 4.537 4.470 0.000 0.000 0.228 65 S C 0.014 174.236 174.600 -0.631 0.000 0.995 65 S CA 0.145 57.998 58.200 -0.579 0.000 0.934 65 S CB -0.170 62.517 63.200 -0.855 0.000 0.771 65 S HN 0.185 nan 8.310 nan 0.000 0.522 66 F N 1.278 121.147 119.950 -0.134 0.000 2.436 66 F HA 0.553 5.081 4.527 0.000 0.000 0.340 66 F C -0.308 175.442 175.800 -0.084 0.000 1.113 66 F CA -1.358 56.574 58.000 -0.114 0.000 1.022 66 F CB 1.069 39.987 39.000 -0.137 0.000 1.128 66 F HN -0.097 nan 8.300 nan 0.000 0.466 67 L N 5.296 126.574 121.223 0.091 0.000 2.295 67 L HA 0.645 4.985 4.340 0.000 0.000 0.281 67 L C -1.156 175.711 176.870 -0.006 0.000 1.018 67 L CA -0.481 54.373 54.840 0.023 0.000 0.841 67 L CB 0.838 42.896 42.059 -0.002 0.000 1.218 67 L HN 0.357 nan 8.230 nan 0.000 0.424 68 V N 5.202 125.084 119.914 -0.052 0.000 2.427 68 V HA 0.541 4.661 4.120 0.000 0.000 0.286 68 V C -0.217 175.789 176.094 -0.147 0.000 1.034 68 V CA -0.475 61.751 62.300 -0.124 0.000 0.893 68 V CB 1.502 33.199 31.823 -0.210 0.000 0.982 68 V HN 0.766 nan 8.190 nan 0.000 0.452 69 Q N 2.661 122.379 119.800 -0.137 0.000 2.323 69 Q HA 0.717 5.057 4.340 0.000 0.000 0.271 69 Q C -0.742 175.188 176.000 -0.116 0.000 1.048 69 Q CA -0.609 55.124 55.803 -0.117 0.000 0.792 69 Q CB 2.525 31.228 28.738 -0.058 0.000 1.280 69 Q HN 0.866 nan 8.270 nan 0.000 0.441 70 A N 2.157 124.905 122.820 -0.121 0.000 2.322 70 A HA 0.737 5.057 4.320 0.000 0.000 0.327 70 A C 0.762 178.356 177.584 0.016 0.000 1.394 70 A CA 0.472 52.488 52.037 -0.035 0.000 0.921 70 A CB -0.246 18.744 19.000 -0.018 0.000 1.153 70 A HN 0.957 nan 8.150 nan 0.000 0.523 71 G N 2.858 111.676 108.800 0.029 0.000 2.543 71 G HA2 -0.364 3.596 3.960 0.000 0.000 0.286 71 G HA3 -0.364 3.596 3.960 0.000 0.000 0.286 71 G C 0.727 175.636 174.900 0.015 0.000 1.153 71 G CA 0.484 45.604 45.100 0.033 0.000 0.968 71 G HN 1.345 nan 8.290 nan 0.000 0.544 72 N N 0.402 119.110 118.700 0.015 0.000 2.205 72 N HA 0.205 4.945 4.740 0.000 0.000 0.201 72 N C 0.486 175.994 175.510 -0.004 0.000 1.128 72 N CA 0.785 53.839 53.050 0.006 0.000 0.867 72 N CB 0.980 39.474 38.487 0.012 0.000 0.996 72 N HN 0.591 nan 8.380 nan 0.000 0.503 73 V N 2.530 122.440 119.914 -0.007 0.000 2.465 73 V HA 0.134 4.254 4.120 0.000 0.000 0.279 73 V C 0.102 176.164 176.094 -0.053 0.000 1.045 73 V CA -0.662 61.627 62.300 -0.018 0.000 0.938 73 V CB 1.502 33.324 31.823 -0.002 0.000 0.986 73 V HN 0.161 nan 8.190 nan 0.000 0.467 74 Q N 4.245 124.014 119.800 -0.052 0.000 2.288 74 Q HA 0.479 4.819 4.340 0.000 0.000 0.254 74 Q C -1.073 174.862 176.000 -0.107 0.000 0.932 74 Q CA -0.617 55.141 55.803 -0.075 0.000 0.902 74 Q CB 1.437 30.147 28.738 -0.048 0.000 1.203 74 Q HN 0.437 nan 8.270 nan 0.000 0.415 75 L N 2.448 123.571 121.223 -0.167 0.000 2.280 75 L HA 0.365 4.706 4.340 0.000 0.000 0.287 75 L C 0.422 177.207 176.870 -0.142 0.000 1.023 75 L CA -0.106 54.604 54.840 -0.216 0.000 0.819 75 L CB 1.019 42.812 42.059 -0.444 0.000 1.212 75 L HN 0.299 nan 8.230 nan 0.000 0.420 76 R N 1.939 122.388 120.500 -0.084 0.000 2.370 76 R HA 0.243 4.583 4.340 0.000 0.000 0.309 76 R C -0.265 176.014 176.300 -0.035 0.000 1.059 76 R CA -0.384 55.693 56.100 -0.039 0.000 0.981 76 R CB 1.021 31.312 30.300 -0.015 0.000 0.972 76 R HN 0.445 nan 8.270 nan 0.000 0.437 77 V N 6.623 126.532 119.914 -0.008 0.000 2.455 77 V HA 0.160 4.280 4.120 0.000 0.000 0.273 77 V C 0.874 176.999 176.094 0.051 0.000 1.045 77 V CA -0.092 62.211 62.300 0.004 0.000 0.976 77 V CB 0.472 32.313 31.823 0.030 0.000 0.993 77 V HN 0.792 nan 8.190 nan 0.000 0.475 78 I N 4.708 125.298 120.570 0.034 0.000 3.927 78 I HA 0.795 4.965 4.170 0.000 0.000 0.332 78 I C 0.454 176.601 176.117 0.050 0.000 1.485 78 I CA 0.064 61.393 61.300 0.049 0.000 1.131 78 I CB 0.097 38.113 38.000 0.027 0.000 1.092 78 I HN 0.738 nan 8.210 nan 0.000 0.410 79 G N 1.507 110.347 108.800 0.067 0.000 2.404 79 G HA2 0.434 4.394 3.960 0.000 0.000 0.298 79 G HA3 0.434 4.394 3.960 0.000 0.000 0.298 79 G C -1.668 173.264 174.900 0.053 0.000 1.577 79 G CA -0.554 44.566 45.100 0.033 0.000 0.847 79 G HN 0.532 nan 8.290 nan 0.000 0.598 80 H N -1.701 117.334 119.070 -0.058 0.000 3.042 80 H HA 0.866 5.422 4.556 0.000 0.000 0.346 80 H C -0.731 174.550 175.328 -0.078 0.000 1.294 80 H CA -0.457 55.520 56.048 -0.119 0.000 1.141 80 H CB 1.637 31.322 29.762 -0.130 0.000 1.872 80 H HN 1.521 nan 8.280 nan 0.000 0.541 81 S N 1.779 117.451 115.700 -0.046 0.000 2.578 81 S HA 0.429 4.899 4.470 0.000 0.000 0.272 81 S C -1.028 173.560 174.600 -0.019 0.000 1.145 81 S CA -1.084 57.087 58.200 -0.049 0.000 0.835 81 S CB 2.182 65.333 63.200 -0.083 0.000 1.104 81 S HN 0.816 nan 8.310 nan 0.000 0.458 82 M N 1.859 121.463 119.600 0.006 0.000 2.336 82 M HA 0.516 4.996 4.480 0.000 0.000 0.342 82 M C -1.039 175.258 176.300 -0.006 0.000 1.128 82 M CA -0.226 55.074 55.300 0.001 0.000 1.016 82 M CB 1.654 34.274 32.600 0.034 0.000 1.665 82 M HN 0.879 nan 8.290 nan 0.000 0.445 83 Q N 4.958 124.749 119.800 -0.015 0.000 2.394 83 Q HA 0.302 4.642 4.340 0.000 0.000 0.261 83 Q C -0.507 175.474 176.000 -0.032 0.000 1.023 83 Q CA -0.469 55.331 55.803 -0.006 0.000 0.720 83 Q CB 0.767 29.521 28.738 0.026 0.000 1.241 83 Q HN 1.075 nan 8.270 nan 0.000 0.483 84 N N 1.329 120.009 118.700 -0.034 0.000 1.241 84 N HA -0.291 4.450 4.740 0.000 0.000 0.135 84 N C 0.100 175.557 175.510 -0.089 0.000 0.723 84 N CA 1.930 54.949 53.050 -0.053 0.000 0.950 84 N CB -1.194 37.253 38.487 -0.067 0.000 1.215 84 N HN 0.697 nan 8.380 nan 0.000 0.520 85 C N 0.984 120.214 119.300 -0.118 0.000 2.559 85 C HA 0.459 4.919 4.460 0.000 0.000 0.300 85 C C 0.423 175.365 174.990 -0.079 0.000 1.288 85 C CA -0.318 58.612 59.018 -0.146 0.000 1.699 85 C CB -1.444 26.194 27.740 -0.170 0.000 1.819 85 C HN 0.220 nan 8.230 nan 0.000 0.600 86 L N 0.050 121.225 121.223 -0.081 0.000 2.319 86 L HA 0.621 4.961 4.340 0.000 0.000 0.267 86 L C -0.294 176.530 176.870 -0.078 0.000 1.011 86 L CA -0.463 54.338 54.840 -0.066 0.000 0.818 86 L CB 1.172 43.206 42.059 -0.042 0.000 1.316 86 L HN 0.035 nan 8.230 nan 0.000 0.432 87 L N 2.248 123.401 121.223 -0.116 0.000 2.325 87 L HA 0.577 4.917 4.340 0.000 0.000 0.278 87 L C -0.289 176.458 176.870 -0.205 0.000 1.023 87 L CA -0.733 54.013 54.840 -0.158 0.000 0.811 87 L CB 1.545 43.459 42.059 -0.241 0.000 1.249 87 L HN 0.498 nan 8.230 nan 0.000 0.431 88 R N 4.245 124.613 120.500 -0.221 0.000 2.320 88 R HA 0.539 4.879 4.340 0.000 0.000 0.319 88 R C -1.298 174.818 176.300 -0.307 0.000 0.969 88 R CA -0.550 55.351 56.100 -0.331 0.000 0.857 88 R CB 1.275 31.425 30.300 -0.251 0.000 1.160 88 R HN 0.475 nan 8.270 nan 0.000 0.491 89 L N 3.274 124.280 121.223 -0.361 0.000 2.287 89 L HA 0.435 4.775 4.340 0.000 0.000 0.287 89 L C 0.112 176.853 176.870 -0.214 0.000 1.022 89 L CA -0.663 54.004 54.840 -0.289 0.000 0.814 89 L CB 1.401 43.244 42.059 -0.360 0.000 1.217 89 L HN 0.362 nan 8.230 nan 0.000 0.420 90 K N 3.413 123.734 120.400 -0.132 0.000 2.234 90 K HA 0.543 4.864 4.320 0.000 0.000 0.282 90 K C -0.544 176.020 176.600 -0.059 0.000 1.039 90 K CA -0.569 55.670 56.287 -0.080 0.000 0.928 90 K CB 1.265 33.736 32.500 -0.048 0.000 1.039 90 K HN 0.474 nan 8.250 nan 0.000 0.470 91 V N 0.600 120.490 119.914 -0.040 0.000 2.994 91 V HA 0.315 4.436 4.120 0.000 0.000 0.318 91 V C 0.448 176.550 176.094 0.012 0.000 1.085 91 V CA -0.669 61.601 62.300 -0.049 0.000 0.998 91 V CB 1.664 33.395 31.823 -0.153 0.000 1.063 91 V HN 0.935 nan 8.190 nan 0.000 0.447 92 D N -0.309 120.095 120.400 0.006 0.000 2.324 92 D HA 0.114 4.754 4.640 0.000 0.000 0.235 92 D C 0.411 176.748 176.300 0.063 0.000 1.095 92 D CA 0.443 54.461 54.000 0.030 0.000 0.871 92 D CB 0.349 41.159 40.800 0.016 0.000 0.906 92 D HN 0.701 nan 8.370 nan 0.000 0.522 93 T N -1.357 113.266 114.554 0.114 0.000 2.889 93 T HA 0.370 4.720 4.350 0.000 0.000 0.315 93 T C -1.605 173.293 174.700 0.329 0.000 1.291 93 T CA -0.606 61.603 62.100 0.182 0.000 1.028 93 T CB 1.830 70.808 68.868 0.184 0.000 1.235 93 T HN -0.045 nan 8.240 nan 0.000 0.491 94 S N 2.031 117.874 115.700 0.239 0.000 2.617 94 S HA 0.509 4.979 4.470 0.000 0.000 0.283 94 S C -0.252 174.316 174.600 -0.054 0.000 1.189 94 S CA -0.615 57.678 58.200 0.155 0.000 1.036 94 S CB 0.676 63.898 63.200 0.037 0.000 1.014 94 S HN 0.701 nan 8.310 nan 0.000 0.522 95 N N 3.385 121.724 118.700 -0.601 0.000 2.415 95 N HA 0.308 5.048 4.740 0.000 0.000 0.246 95 N C -1.498 173.693 175.510 -0.531 0.000 1.078 95 N CA -2.154 50.174 53.050 -1.204 0.000 0.942 95 N CB 1.265 38.538 38.487 -2.024 0.000 1.140 95 N HN 0.355 nan 8.380 nan 0.000 0.501 96 P HA -0.079 nan 4.420 nan 0.000 0.230 96 P C 0.073 177.278 177.300 -0.160 0.000 1.158 96 P CA 1.023 64.019 63.100 -0.173 0.000 0.769 96 P CB 0.373 32.014 31.700 -0.099 0.000 0.807 97 K N -0.542 119.727 120.400 -0.219 0.000 2.417 97 K HA 0.114 4.434 4.320 0.000 0.000 0.196 97 K C 0.302 176.817 176.600 -0.143 0.000 1.023 97 K CA 0.032 56.229 56.287 -0.150 0.000 1.122 97 K CB -0.180 32.241 32.500 -0.131 0.000 0.850 97 K HN 0.039 nan 8.250 nan 0.000 0.521 98 T N 4.648 119.092 114.554 -0.183 0.000 2.792 98 T HA 0.037 4.387 4.350 0.000 0.000 0.286 98 T C -1.831 172.868 174.700 -0.002 0.000 0.970 98 T CA -0.757 61.279 62.100 -0.108 0.000 1.187 98 T CB 0.429 69.238 68.868 -0.100 0.000 0.915 98 T HN 0.188 nan 8.240 nan 0.000 0.529 99 P HA 0.307 nan 4.420 nan 0.000 0.281 99 P C -0.397 176.992 177.300 0.148 0.000 1.281 99 P CA -0.924 62.214 63.100 0.064 0.000 0.811 99 P CB 0.952 32.669 31.700 0.028 0.000 1.154 100 K N 0.669 121.113 120.400 0.073 0.000 2.412 100 K HA 0.150 4.470 4.320 0.000 0.000 0.281 100 K C -0.692 175.969 176.600 0.102 0.000 1.027 100 K CA 0.047 56.355 56.287 0.037 0.000 0.989 100 K CB -0.159 32.334 32.500 -0.012 0.000 0.935 100 K HN 0.555 nan 8.250 nan 0.000 0.475 101 Y N 0.555 120.835 120.300 -0.033 0.000 2.705 101 Y HA 0.530 5.080 4.550 0.000 0.000 0.332 101 Y C -1.835 174.042 175.900 -0.038 0.000 1.221 101 Y CA -1.292 56.796 58.100 -0.020 0.000 1.059 101 Y CB 1.120 39.669 38.460 0.148 0.000 1.298 101 Y HN 0.597 nan 8.280 nan 0.000 0.459 102 K N 0.948 121.455 120.400 0.179 0.000 2.575 102 K HA 0.534 4.854 4.320 0.000 0.000 0.279 102 K C -2.228 174.634 176.600 0.435 0.000 0.969 102 K CA -0.803 55.521 56.287 0.062 0.000 0.868 102 K CB 2.216 34.706 32.500 -0.016 0.000 1.457 102 K HN 0.722 nan 8.250 nan 0.000 0.426 103 F N 1.640 121.692 119.950 0.170 0.000 2.404 103 F HA 0.476 5.003 4.527 0.000 0.000 0.354 103 F C -0.338 175.504 175.800 0.070 0.000 1.122 103 F CA -1.229 56.851 58.000 0.134 0.000 1.080 103 F CB 2.136 41.176 39.000 0.067 0.000 1.131 103 F HN 0.074 nan 8.300 nan 0.000 0.471 104 V N 4.040 124.100 119.914 0.244 0.000 2.789 104 V HA 0.439 4.559 4.120 0.000 0.000 0.311 104 V C -0.492 175.675 176.094 0.123 0.000 1.073 104 V CA -1.022 61.363 62.300 0.141 0.000 0.921 104 V CB 2.312 34.194 31.823 0.098 0.000 1.009 104 V HN 0.680 nan 8.190 nan 0.000 0.426 105 R N 4.290 124.860 120.500 0.115 0.000 2.246 105 R HA 0.610 4.950 4.340 0.000 0.000 0.332 105 R C -0.254 176.177 176.300 0.218 0.000 0.974 105 R CA -0.460 55.741 56.100 0.168 0.000 0.837 105 R CB 0.838 31.175 30.300 0.062 0.000 1.145 105 R HN 0.847 nan 8.270 nan 0.000 0.467 106 I N 0.039 120.779 120.570 0.284 0.000 3.021 106 I HA 0.319 4.489 4.170 0.000 0.000 0.303 106 I C -0.327 175.915 176.117 0.208 0.000 1.044 106 I CA -0.949 60.448 61.300 0.163 0.000 1.266 106 I CB 1.041 39.070 38.000 0.048 0.000 1.447 106 I HN 0.378 nan 8.210 nan 0.000 0.593 107 Q N 1.694 121.569 119.800 0.124 0.000 2.235 107 Q HA 0.510 4.850 4.340 0.000 0.000 0.256 107 Q C -2.426 173.604 176.000 0.050 0.000 0.951 107 Q CA -1.892 53.982 55.803 0.118 0.000 0.890 107 Q CB 1.339 30.137 28.738 0.098 0.000 1.279 107 Q HN 0.439 nan 8.270 nan 0.000 0.444 108 P HA 0.006 nan 4.420 nan 0.000 0.266 108 P C 0.626 177.899 177.300 -0.044 0.000 1.193 108 P CA 1.231 64.280 63.100 -0.085 0.000 0.770 108 P CB 0.427 31.994 31.700 -0.221 0.000 0.836 109 G N 0.776 109.542 108.800 -0.056 0.000 2.284 109 G HA2 -0.216 3.745 3.960 0.000 0.000 0.230 109 G HA3 -0.216 3.745 3.960 0.000 0.000 0.230 109 G C 0.163 175.045 174.900 -0.030 0.000 1.021 109 G CA -0.345 44.723 45.100 -0.053 0.000 0.619 109 G HN 0.573 nan 8.290 nan 0.000 0.510 110 Q N 1.210 121.012 119.800 0.004 0.000 2.382 110 Q HA 0.527 4.867 4.340 0.000 0.000 0.229 110 Q C 0.591 176.615 176.000 0.040 0.000 1.006 110 Q CA 0.633 56.456 55.803 0.034 0.000 0.916 110 Q CB 0.963 29.735 28.738 0.058 0.000 1.235 110 Q HN 0.561 nan 8.270 nan 0.000 0.512 111 T N -1.480 113.099 114.554 0.041 0.000 2.950 111 T HA 0.801 5.152 4.350 0.000 0.000 0.288 111 T C -0.562 174.211 174.700 0.121 0.000 1.035 111 T CA -0.755 61.317 62.100 -0.048 0.000 1.028 111 T CB 0.878 69.668 68.868 -0.131 0.000 1.109 111 T HN 0.550 nan 8.240 nan 0.000 0.514 112 F N -2.283 117.592 119.950 -0.124 0.000 2.770 112 F HA 0.719 5.246 4.527 0.000 0.000 0.313 112 F C -1.036 174.613 175.800 -0.251 0.000 1.154 112 F CA -1.261 56.657 58.000 -0.138 0.000 0.923 112 F CB 0.809 39.727 39.000 -0.137 0.000 1.301 112 F HN 0.587 nan 8.300 nan 0.000 0.449 113 S N 1.010 116.583 115.700 -0.212 0.000 2.585 113 S HA 0.772 5.242 4.470 0.000 0.000 0.277 113 S C -0.815 173.514 174.600 -0.451 0.000 1.241 113 S CA -0.687 57.216 58.200 -0.494 0.000 1.041 113 S CB 1.742 64.517 63.200 -0.708 0.000 0.987 113 S HN 0.563 nan 8.310 nan 0.000 0.512 114 V N 3.240 122.880 119.914 -0.457 0.000 2.540 114 V HA 0.416 4.537 4.120 0.000 0.000 0.302 114 V C -0.840 175.113 176.094 -0.235 0.000 1.035 114 V CA -0.736 61.392 62.300 -0.287 0.000 0.873 114 V CB 1.644 33.081 31.823 -0.644 0.000 0.992 114 V HN 0.694 nan 8.190 nan 0.000 0.428 115 L N 5.454 126.766 121.223 0.148 0.000 2.297 115 L HA 0.761 5.101 4.340 0.000 0.000 0.277 115 L C 0.578 177.509 176.870 0.102 0.000 1.040 115 L CA -0.163 54.766 54.840 0.149 0.000 0.867 115 L CB 0.636 42.848 42.059 0.255 0.000 1.244 115 L HN 0.747 nan 8.230 nan 0.000 0.433 116 A N 4.554 127.408 122.820 0.057 0.000 2.492 116 A HA 0.478 4.798 4.320 0.000 0.000 0.254 116 A C -0.103 177.464 177.584 -0.029 0.000 1.091 116 A CA -0.109 51.984 52.037 0.093 0.000 0.768 116 A CB -0.353 18.741 19.000 0.156 0.000 1.028 116 A HN 0.802 nan 8.150 nan 0.000 0.498 117 C N 1.266 120.436 119.300 -0.217 0.000 2.779 117 C HA 0.804 5.264 4.460 0.000 0.000 0.314 117 C C -1.098 173.505 174.990 -0.645 0.000 1.231 117 C CA -0.567 58.302 59.018 -0.247 0.000 1.652 117 C CB 1.067 28.758 27.740 -0.083 0.000 2.198 117 C HN 0.785 nan 8.230 nan 0.000 0.483 118 Y N 1.287 121.642 120.300 0.090 0.000 2.396 118 Y HA 0.361 4.911 4.550 0.000 0.000 0.332 118 Y C 0.516 176.448 175.900 0.054 0.000 1.034 118 Y CA -0.695 57.451 58.100 0.076 0.000 1.057 118 Y CB 0.878 39.385 38.460 0.079 0.000 1.220 118 Y HN 0.796 nan 8.280 nan 0.000 0.440 119 N N 2.170 120.962 118.700 0.154 0.000 2.721 119 N HA -0.212 4.528 4.740 0.000 0.000 0.249 119 N C 1.052 176.599 175.510 0.061 0.000 1.072 119 N CA 1.537 54.643 53.050 0.094 0.000 0.710 119 N CB -0.978 37.570 38.487 0.102 0.000 0.993 119 N HN 1.284 nan 8.380 nan 0.000 0.547 120 G N -1.964 106.858 108.800 0.037 0.000 2.162 120 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 120 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 120 G C -0.028 174.900 174.900 0.047 0.000 0.976 120 G CA 0.661 45.778 45.100 0.027 0.000 0.655 120 G HN 0.548 nan 8.290 nan 0.000 0.533 121 S N 1.297 117.039 115.700 0.069 0.000 2.482 121 S HA 0.644 5.114 4.470 0.000 0.000 0.303 121 S C -2.501 172.155 174.600 0.093 0.000 1.091 121 S CA -1.092 57.158 58.200 0.083 0.000 1.057 121 S CB 2.582 65.840 63.200 0.096 0.000 1.031 121 S HN 0.132 nan 8.310 nan 0.000 0.485 122 P HA 0.211 nan 4.420 nan 0.000 0.271 122 P C 0.202 177.579 177.300 0.129 0.000 1.216 122 P CA 0.061 63.216 63.100 0.092 0.000 0.771 122 P CB 0.941 32.690 31.700 0.081 0.000 0.864 123 S N 1.669 117.463 115.700 0.156 0.000 2.641 123 S HA 0.473 4.943 4.470 0.000 0.000 0.239 123 S C 0.551 175.243 174.600 0.153 0.000 1.081 123 S CA 0.710 59.031 58.200 0.201 0.000 0.904 123 S CB -0.154 63.262 63.200 0.359 0.000 0.803 123 S HN 0.618 nan 8.310 nan 0.000 0.510 124 G N -0.026 108.861 108.800 0.146 0.000 2.523 124 G HA2 0.489 4.450 3.960 0.000 0.000 0.291 124 G HA3 0.489 4.450 3.960 0.000 0.000 0.291 124 G C -2.127 172.843 174.900 0.118 0.000 1.450 124 G CA -0.019 45.159 45.100 0.130 0.000 0.790 124 G HN 0.583 nan 8.290 nan 0.000 0.496 125 V N 0.672 120.649 119.914 0.104 0.000 2.656 125 V HA 0.924 5.044 4.120 0.000 0.000 0.307 125 V C -1.337 174.794 176.094 0.062 0.000 1.051 125 V CA -0.806 61.516 62.300 0.037 0.000 0.893 125 V CB 1.398 33.268 31.823 0.079 0.000 0.999 125 V HN 1.392 nan 8.190 nan 0.000 0.426 126 Y N 2.866 123.116 120.300 -0.083 0.000 2.597 126 Y HA 0.820 5.370 4.550 0.000 0.000 0.340 126 Y C -0.845 174.921 175.900 -0.224 0.000 1.097 126 Y CA -1.313 56.695 58.100 -0.154 0.000 1.037 126 Y CB 1.580 39.929 38.460 -0.185 0.000 1.305 126 Y HN 0.601 nan 8.280 nan 0.000 0.463 127 Q N 1.865 121.631 119.800 -0.056 0.000 2.282 127 Q HA 0.770 5.110 4.340 0.000 0.000 0.260 127 Q C -0.885 174.961 176.000 -0.258 0.000 0.964 127 Q CA -0.295 55.364 55.803 -0.239 0.000 0.880 127 Q CB 1.578 30.153 28.738 -0.272 0.000 1.286 127 Q HN 1.078 nan 8.270 nan 0.000 0.445 128 C N 0.514 119.537 119.300 -0.463 0.000 3.332 128 C HA 1.048 5.508 4.460 0.000 0.000 0.329 128 C C -0.969 173.639 174.990 -0.636 0.000 1.434 128 C CA -0.592 58.130 59.018 -0.494 0.000 1.314 128 C CB 0.924 28.416 27.740 -0.413 0.000 1.664 128 C HN 0.986 nan 8.230 nan 0.000 0.457 129 A N 1.161 123.696 122.820 -0.474 0.000 2.374 129 A HA 0.787 5.107 4.320 0.000 0.000 0.317 129 A C -0.574 176.859 177.584 -0.252 0.000 1.094 129 A CA -0.536 51.292 52.037 -0.348 0.000 0.765 129 A CB 1.308 20.160 19.000 -0.247 0.000 1.268 129 A HN 1.356 nan 8.150 nan 0.000 0.438 130 M N 2.973 122.515 119.600 -0.096 0.000 2.162 130 M HA 0.291 4.771 4.480 0.000 0.000 0.356 130 M C 0.056 176.316 176.300 -0.067 0.000 1.303 130 M CA -0.483 54.806 55.300 -0.019 0.000 1.116 130 M CB 0.335 32.944 32.600 0.014 0.000 1.632 130 M HN 0.679 nan 8.290 nan 0.000 0.469 131 R N 4.931 125.400 120.500 -0.051 0.000 2.738 131 R HA 0.175 4.515 4.340 0.000 0.000 0.268 131 R C -1.982 174.263 176.300 -0.092 0.000 1.062 131 R CA -1.881 54.182 56.100 -0.062 0.000 1.158 131 R CB -0.684 29.602 30.300 -0.023 0.000 1.046 131 R HN 0.502 nan 8.270 nan 0.000 0.493 132 P HA -0.138 nan 4.420 nan 0.000 0.218 132 P C 0.496 177.694 177.300 -0.169 0.000 1.146 132 P CA 1.337 64.362 63.100 -0.126 0.000 0.813 132 P CB 0.122 31.783 31.700 -0.065 0.000 0.778 133 N N -1.759 116.920 118.700 -0.036 0.000 2.370 133 N HA -0.074 4.666 4.740 0.000 0.000 0.198 133 N C -0.143 175.551 175.510 0.307 0.000 1.156 133 N CA -0.005 53.118 53.050 0.121 0.000 0.839 133 N CB -1.264 37.318 38.487 0.158 0.000 0.989 133 N HN 0.214 nan 8.380 nan 0.000 0.468 134 H N -2.805 116.375 119.070 0.184 0.000 3.642 134 H HA -0.179 4.377 4.556 0.000 0.000 0.185 134 H C -0.050 175.479 175.328 0.335 0.000 0.992 134 H CA 1.420 57.627 56.048 0.265 0.000 1.216 134 H CB -2.289 27.675 29.762 0.337 0.000 1.055 134 H HN 0.618 nan 8.280 nan 0.000 0.351 135 T N -0.537 114.231 114.554 0.357 0.000 2.881 135 T HA 0.648 4.998 4.350 0.000 0.000 0.278 135 T C 0.635 175.430 174.700 0.157 0.000 0.982 135 T CA -0.432 61.833 62.100 0.274 0.000 0.989 135 T CB 2.040 71.014 68.868 0.176 0.000 1.058 135 T HN 0.480 nan 8.240 nan 0.000 0.529 136 I N -1.995 118.672 120.570 0.161 0.000 2.608 136 I HA 0.577 4.747 4.170 0.000 0.000 0.295 136 I C -0.633 175.558 176.117 0.124 0.000 1.049 136 I CA -1.383 59.968 61.300 0.086 0.000 1.063 136 I CB 2.274 40.298 38.000 0.041 0.000 1.248 136 I HN 0.524 nan 8.210 nan 0.000 0.424 137 K N 4.791 125.204 120.400 0.022 0.000 2.222 137 K HA 0.399 4.719 4.320 0.000 0.000 0.243 137 K C 0.307 176.901 176.600 -0.011 0.000 1.160 137 K CA -0.281 56.010 56.287 0.007 0.000 1.090 137 K CB 0.921 33.377 32.500 -0.074 0.000 1.694 137 K HN 0.893 nan 8.250 nan 0.000 0.361 138 G N 0.072 108.984 108.800 0.187 0.000 2.583 138 G HA2 0.166 4.126 3.960 0.000 0.000 0.280 138 G HA3 0.166 4.126 3.960 0.000 0.000 0.280 138 G C -0.804 173.862 174.900 -0.391 0.000 1.376 138 G CA -0.475 44.493 45.100 -0.220 0.000 1.043 138 G HN 0.273 nan 8.290 nan 0.000 0.538 139 S N -0.418 114.747 115.700 -0.892 0.000 2.539 139 S HA 0.636 5.106 4.470 0.000 0.000 0.235 139 S C -1.395 172.847 174.600 -0.597 0.000 1.326 139 S CA -0.727 57.124 58.200 -0.582 0.000 1.183 139 S CB -0.509 62.325 63.200 -0.610 0.000 1.073 139 S HN 0.309 nan 8.310 nan 0.000 0.480 140 F N 3.673 123.527 119.950 -0.161 0.000 2.540 140 F HA 0.598 5.125 4.527 0.000 0.000 0.317 140 F C 0.014 175.907 175.800 0.156 0.000 1.104 140 F CA -0.971 56.988 58.000 -0.068 0.000 0.913 140 F CB 1.674 40.411 39.000 -0.439 0.000 1.170 140 F HN 0.229 nan 8.300 nan 0.000 0.450 141 L N 1.321 122.865 121.223 0.535 0.000 2.298 141 L HA 0.490 4.830 4.340 0.000 0.000 0.268 141 L C -0.325 176.795 176.870 0.417 0.000 1.010 141 L CA -1.386 53.666 54.840 0.352 0.000 0.812 141 L CB 0.993 43.118 42.059 0.109 0.000 1.331 141 L HN 0.487 nan 8.230 nan 0.000 0.450 142 N N 0.837 119.691 118.700 0.256 0.000 2.356 142 N HA 0.226 4.966 4.740 0.000 0.000 0.252 142 N C 0.801 176.501 175.510 0.316 0.000 1.241 142 N CA 1.439 54.629 53.050 0.235 0.000 0.861 142 N CB 0.608 39.179 38.487 0.140 0.000 1.075 142 N HN 0.852 nan 8.380 nan 0.000 0.461 143 G N 0.025 108.996 108.800 0.286 0.000 2.175 143 G HA2 -0.310 3.651 3.960 0.000 0.000 0.244 143 G HA3 -0.310 3.651 3.960 0.000 0.000 0.244 143 G C 0.813 175.861 174.900 0.246 0.000 0.982 143 G CA 0.563 45.837 45.100 0.289 0.000 0.641 143 G HN 0.698 nan 8.290 nan 0.000 0.527 144 S N -1.026 114.813 115.700 0.231 0.000 2.562 144 S HA 0.267 4.737 4.470 0.000 0.000 0.221 144 S C 1.299 175.879 174.600 -0.034 0.000 0.975 144 S CA 0.535 58.693 58.200 -0.069 0.000 0.918 144 S CB -0.230 63.032 63.200 0.103 0.000 0.772 144 S HN 0.831 nan 8.310 nan 0.000 0.531 145 C N 2.321 121.630 119.300 0.014 0.000 2.634 145 C HA 0.529 4.989 4.460 0.000 0.000 0.417 145 C C 1.954 176.829 174.990 -0.191 0.000 1.334 145 C CA 0.693 59.635 59.018 -0.126 0.000 1.829 145 C CB -0.633 27.050 27.740 -0.094 0.000 2.665 145 C HN 0.919 nan 8.230 nan 0.000 0.614 146 G N 2.658 111.289 108.800 -0.282 0.000 2.213 146 G HA2 -0.212 3.748 3.960 0.000 0.000 0.236 146 G HA3 -0.212 3.748 3.960 0.000 0.000 0.236 146 G C 0.263 175.070 174.900 -0.154 0.000 0.991 146 G CA 0.216 45.163 45.100 -0.255 0.000 0.629 146 G HN 0.771 nan 8.290 nan 0.000 0.517 147 S N 0.071 115.715 115.700 -0.093 0.000 2.579 147 S HA 0.526 4.996 4.470 0.000 0.000 0.275 147 S C 0.630 175.282 174.600 0.088 0.000 1.345 147 S CA 0.263 58.472 58.200 0.016 0.000 1.031 147 S CB 1.749 65.006 63.200 0.096 0.000 0.892 147 S HN 1.598 nan 8.310 nan 0.000 0.529 148 V N -0.185 119.836 119.914 0.178 0.000 2.960 148 V HA 1.018 5.138 4.120 0.000 0.000 0.315 148 V C 0.281 176.668 176.094 0.489 0.000 1.087 148 V CA -0.905 61.556 62.300 0.269 0.000 0.982 148 V CB 1.498 33.424 31.823 0.171 0.000 1.039 148 V HN 0.847 nan 8.190 nan 0.000 0.437 149 G N 1.552 110.652 108.800 0.500 0.000 2.400 149 G HA2 0.862 4.822 3.960 0.000 0.000 0.333 149 G HA3 0.862 4.822 3.960 0.000 0.000 0.333 149 G C -1.217 173.922 174.900 0.399 0.000 1.143 149 G CA -0.594 44.768 45.100 0.438 0.000 0.914 149 G HN 1.582 nan 8.290 nan 0.000 0.480 150 F N -0.987 119.075 119.950 0.188 0.000 2.817 150 F HA 0.640 5.167 4.527 0.000 0.000 0.317 150 F C -1.214 174.588 175.800 0.004 0.000 1.168 150 F CA -1.546 56.457 58.000 0.005 0.000 0.911 150 F CB 1.337 40.251 39.000 -0.145 0.000 1.337 150 F HN 0.375 nan 8.300 nan 0.000 0.464 151 N N 0.669 119.310 118.700 -0.099 0.000 2.357 151 N HA 0.685 5.426 4.740 0.000 0.000 0.284 151 N C -1.815 173.286 175.510 -0.681 0.000 1.236 151 N CA -0.513 52.231 53.050 -0.510 0.000 0.774 151 N CB 3.046 41.386 38.487 -0.246 0.000 1.534 151 N HN 0.656 nan 8.380 nan 0.000 0.478 152 I N 0.498 120.202 120.570 -1.443 0.000 2.466 152 I HA 0.224 4.394 4.170 0.000 0.000 0.289 152 I C -0.837 174.986 176.117 -0.490 0.000 1.026 152 I CA -0.572 60.298 61.300 -0.717 0.000 1.078 152 I CB 2.223 39.961 38.000 -0.437 0.000 1.249 152 I HN 0.212 nan 8.210 nan 0.000 0.429 153 D N 6.554 126.814 120.400 -0.235 0.000 2.453 153 D HA 0.314 4.954 4.640 0.000 0.000 0.238 153 D C -0.122 176.152 176.300 -0.043 0.000 1.088 153 D CA 0.116 54.014 54.000 -0.170 0.000 0.854 153 D CB 0.859 41.610 40.800 -0.083 0.000 1.076 153 D HN 0.546 nan 8.370 nan 0.000 0.533 154 Y N 1.698 122.021 120.300 0.039 0.000 2.852 154 Y HA -0.382 4.169 4.550 0.000 0.000 0.469 154 Y C 1.031 176.938 175.900 0.011 0.000 1.171 154 Y CA 1.083 59.203 58.100 0.033 0.000 2.627 154 Y CB -0.841 37.632 38.460 0.022 0.000 1.196 154 Y HN 0.425 nan 8.280 nan 0.000 0.624 155 D N -0.518 120.000 120.400 0.196 0.000 2.513 155 D HA 0.197 4.837 4.640 0.000 0.000 0.222 155 D C -0.730 175.589 176.300 0.033 0.000 1.210 155 D CA 0.435 54.484 54.000 0.081 0.000 0.825 155 D CB 0.432 41.272 40.800 0.067 0.000 1.037 155 D HN 0.233 nan 8.370 nan 0.000 0.506 156 C N 1.823 121.142 119.300 0.031 0.000 2.273 156 C HA 0.494 4.954 4.460 0.000 0.000 0.328 156 C C 0.183 175.121 174.990 -0.087 0.000 1.275 156 C CA -0.316 58.694 59.018 -0.013 0.000 1.704 156 C CB -0.134 27.610 27.740 0.007 0.000 2.326 156 C HN -0.077 nan 8.230 nan 0.000 0.517 157 V N 7.042 126.878 119.914 -0.130 0.000 2.406 157 V HA 0.317 4.437 4.120 0.000 0.000 0.272 157 V C 0.460 176.362 176.094 -0.319 0.000 1.043 157 V CA 0.205 62.315 62.300 -0.318 0.000 0.915 157 V CB 1.531 33.009 31.823 -0.576 0.000 0.988 157 V HN 0.968 nan 8.190 nan 0.000 0.466 158 S N 5.918 121.457 115.700 -0.268 0.000 2.434 158 S HA 0.541 5.011 4.470 0.000 0.000 0.318 158 S C -0.430 174.116 174.600 -0.090 0.000 1.062 158 S CA -0.346 57.792 58.200 -0.103 0.000 1.116 158 S CB -0.078 63.086 63.200 -0.061 0.000 0.977 158 S HN 0.445 nan 8.310 nan 0.000 0.480 159 F N 1.816 121.877 119.950 0.185 0.000 2.456 159 F HA 0.227 4.754 4.527 0.000 0.000 0.358 159 F C 1.560 177.374 175.800 0.023 0.000 1.095 159 F CA -0.862 57.202 58.000 0.107 0.000 1.216 159 F CB 0.466 39.481 39.000 0.025 0.000 1.125 159 F HN 0.708 nan 8.300 nan 0.000 0.549 160 C N 1.361 120.744 119.300 0.138 0.000 3.882 160 C HA 0.430 4.890 4.460 0.000 0.000 0.340 160 C C -0.487 174.546 174.990 0.071 0.000 1.563 160 C CA -0.733 58.311 59.018 0.043 0.000 1.870 160 C CB -1.150 26.547 27.740 -0.073 0.000 2.795 160 C HN 0.720 nan 8.230 nan 0.000 0.692 161 Y N 1.092 121.305 120.300 -0.145 0.000 2.513 161 Y HA 0.684 5.234 4.550 0.000 0.000 0.340 161 Y C -1.139 174.745 175.900 -0.026 0.000 1.055 161 Y CA -1.051 56.990 58.100 -0.099 0.000 1.020 161 Y CB 1.582 39.809 38.460 -0.388 0.000 1.301 161 Y HN 0.262 nan 8.280 nan 0.000 0.453 162 M N 5.823 125.037 119.600 -0.644 0.000 2.263 162 M HA 0.335 4.816 4.480 0.000 0.000 0.295 162 M C -1.867 173.980 176.300 -0.756 0.000 1.028 162 M CA -0.788 54.215 55.300 -0.496 0.000 0.921 162 M CB 1.002 33.389 32.600 -0.355 0.000 1.601 162 M HN 0.939 nan 8.290 nan 0.000 0.440 163 H N 3.285 122.011 119.070 -0.574 0.000 2.803 163 H HA 0.245 4.802 4.556 0.000 0.000 0.330 163 H C -0.212 174.919 175.328 -0.329 0.000 1.057 163 H CA 1.130 56.923 56.048 -0.425 0.000 1.458 163 H CB 0.550 29.996 29.762 -0.527 0.000 1.470 163 H HN 0.712 nan 8.280 nan 0.000 0.560 164 H N 4.070 122.699 119.070 -0.735 0.000 2.735 164 H HA 0.165 4.721 4.556 0.000 0.000 0.250 164 H C 0.187 175.291 175.328 -0.372 0.000 0.948 164 H CA 0.719 56.539 56.048 -0.381 0.000 1.137 164 H CB 0.812 30.491 29.762 -0.137 0.000 1.440 164 H HN 0.625 nan 8.280 nan 0.000 0.444 165 M N -0.366 119.055 119.600 -0.299 0.000 2.880 165 M HA 0.410 4.891 4.480 0.000 0.000 0.269 165 M C -1.700 174.713 176.300 0.188 0.000 1.248 165 M CA -0.881 54.383 55.300 -0.061 0.000 0.821 165 M CB 3.397 36.015 32.600 0.029 0.000 1.650 165 M HN -0.124 nan 8.290 nan 0.000 0.479 166 E N 1.264 121.576 120.200 0.185 0.000 2.210 166 E HA 0.689 5.039 4.350 0.000 0.000 0.266 166 E C -1.870 174.739 176.600 0.014 0.000 0.883 166 E CA -0.704 55.812 56.400 0.192 0.000 0.761 166 E CB 2.006 31.877 29.700 0.285 0.000 1.156 166 E HN 0.717 nan 8.360 nan 0.000 0.412 167 L N 5.146 126.320 121.223 -0.082 0.000 2.454 167 L HA 0.327 4.668 4.340 0.000 0.000 0.256 167 L C -1.579 175.256 176.870 -0.058 0.000 1.136 167 L CA -1.925 52.853 54.840 -0.103 0.000 0.804 167 L CB 0.468 42.419 42.059 -0.181 0.000 1.181 167 L HN 0.569 nan 8.230 nan 0.000 0.469 168 P HA -0.194 nan 4.420 nan 0.000 0.217 168 P C 1.207 178.495 177.300 -0.020 0.000 1.151 168 P CA 1.571 64.663 63.100 -0.014 0.000 0.849 168 P CB -0.050 31.649 31.700 -0.001 0.000 0.787 169 T N -5.506 109.029 114.554 -0.032 0.000 3.160 169 T HA 0.245 4.595 4.350 0.000 0.000 0.257 169 T C 1.519 176.183 174.700 -0.059 0.000 1.147 169 T CA 0.590 62.669 62.100 -0.034 0.000 1.064 169 T CB -0.818 68.034 68.868 -0.027 0.000 0.949 169 T HN 0.280 nan 8.240 nan 0.000 0.526 170 G N 0.812 109.560 108.800 -0.086 0.000 2.175 170 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 170 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 170 G C 0.146 174.857 174.900 -0.314 0.000 0.982 170 G CA 0.011 45.038 45.100 -0.121 0.000 0.641 170 G HN 1.272 nan 8.290 nan 0.000 0.527 171 V N -2.179 117.549 119.914 -0.311 0.000 3.134 171 V HA 0.905 5.025 4.120 0.000 0.000 0.313 171 V C 0.323 176.095 176.094 -0.537 0.000 1.069 171 V CA -1.151 60.913 62.300 -0.394 0.000 1.048 171 V CB 1.189 32.931 31.823 -0.135 0.000 1.119 171 V HN 0.352 nan 8.190 nan 0.000 0.461 172 H N 0.407 119.586 119.070 0.181 0.000 2.621 172 H HA 0.895 5.451 4.556 0.000 0.000 0.360 172 H C -0.004 175.499 175.328 0.292 0.000 1.163 172 H CA 0.126 56.363 56.048 0.315 0.000 1.194 172 H CB 1.796 31.883 29.762 0.542 0.000 1.649 172 H HN 1.147 nan 8.280 nan 0.000 0.532 173 A N 1.158 124.234 122.820 0.426 0.000 2.401 173 A HA 0.856 5.176 4.320 0.000 0.000 0.310 173 A C -0.145 177.777 177.584 0.565 0.000 1.075 173 A CA -0.018 52.269 52.037 0.417 0.000 0.746 173 A CB 1.502 20.487 19.000 -0.024 0.000 1.277 173 A HN 0.897 nan 8.150 nan 0.000 0.425 174 G N -0.713 108.421 108.800 0.557 0.000 2.634 174 G HA2 0.743 4.703 3.960 0.000 0.000 0.309 174 G HA3 0.743 4.703 3.960 0.000 0.000 0.309 174 G C -0.475 174.187 174.900 -0.397 0.000 1.299 174 G CA 0.333 45.361 45.100 -0.120 0.000 0.798 174 G HN 1.543 nan 8.290 nan 0.000 0.490 175 T N -1.973 112.174 114.554 -0.679 0.000 2.910 175 T HA 0.682 5.032 4.350 0.000 0.000 0.287 175 T C -0.436 174.067 174.700 -0.328 0.000 1.050 175 T CA -0.081 61.651 62.100 -0.613 0.000 1.011 175 T CB 1.898 70.252 68.868 -0.856 0.000 1.195 175 T HN 0.745 nan 8.240 nan 0.000 0.540 176 D N 0.197 120.331 120.400 -0.444 0.000 2.478 176 D HA 0.196 4.836 4.640 0.000 0.000 0.274 176 D C 1.000 177.091 176.300 -0.347 0.000 1.234 176 D CA -1.023 52.813 54.000 -0.273 0.000 1.069 176 D CB 0.115 40.722 40.800 -0.323 0.000 1.113 176 D HN 0.286 nan 8.370 nan 0.000 0.571 177 L N -0.448 120.506 121.223 -0.449 0.000 2.645 177 L HA 0.098 4.438 4.340 0.000 0.000 0.235 177 L C 1.017 177.540 176.870 -0.578 0.000 1.150 177 L CA 0.899 55.258 54.840 -0.802 0.000 0.911 177 L CB -1.106 39.878 42.059 -1.793 0.000 1.077 177 L HN 0.520 nan 8.230 nan 0.000 0.438 178 E N -0.697 119.330 120.200 -0.289 0.000 2.498 178 E HA 0.165 4.515 4.350 0.000 0.000 0.203 178 E C 1.259 177.780 176.600 -0.132 0.000 1.013 178 E CA 0.410 56.742 56.400 -0.114 0.000 0.927 178 E CB 0.590 30.260 29.700 -0.050 0.000 1.012 178 E HN 0.461 nan 8.360 nan 0.000 0.482 179 G N 2.359 111.031 108.800 -0.214 0.000 2.159 179 G HA2 -0.299 3.661 3.960 0.000 0.000 0.256 179 G HA3 -0.299 3.661 3.960 0.000 0.000 0.256 179 G C 0.105 174.841 174.900 -0.273 0.000 0.977 179 G CA 0.108 45.075 45.100 -0.223 0.000 0.652 179 G HN 0.127 nan 8.290 nan 0.000 0.531 180 K N 0.142 120.377 120.400 -0.275 0.000 2.248 180 K HA 0.511 4.831 4.320 0.000 0.000 0.281 180 K C 0.123 176.521 176.600 -0.337 0.000 1.054 180 K CA -0.731 55.413 56.287 -0.238 0.000 0.903 180 K CB 0.726 33.109 32.500 -0.196 0.000 1.077 180 K HN 0.101 nan 8.250 nan 0.000 0.474 181 F N 1.956 121.748 119.950 -0.263 0.000 2.595 181 F HA -0.037 4.491 4.527 0.000 0.000 0.359 181 F C 0.415 176.115 175.800 -0.165 0.000 1.147 181 F CA 0.440 58.330 58.000 -0.185 0.000 1.341 181 F CB 0.322 39.272 39.000 -0.085 0.000 1.104 181 F HN 0.386 nan 8.300 nan 0.000 0.603 182 Y N 1.914 122.388 120.300 0.290 0.000 2.341 182 Y HA 0.503 5.053 4.550 0.000 0.000 0.340 182 Y C 0.656 176.697 175.900 0.234 0.000 0.997 182 Y CA 0.007 58.265 58.100 0.263 0.000 1.149 182 Y CB 0.906 39.605 38.460 0.398 0.000 1.171 182 Y HN 0.816 nan 8.280 nan 0.000 0.494 183 G N 4.454 113.141 108.800 -0.188 0.000 2.655 183 G HA2 -0.157 3.803 3.960 0.000 0.000 0.680 183 G HA3 -0.157 3.803 3.960 0.000 0.000 0.680 183 G C -2.339 172.241 174.900 -0.532 0.000 1.302 183 G CA -0.777 44.016 45.100 -0.512 0.000 0.872 183 G HN 0.476 nan 8.290 nan 0.000 0.540 184 P HA 0.244 nan 4.420 nan 0.000 0.255 184 P C 0.274 177.235 177.300 -0.564 0.000 1.301 184 P CA -0.006 62.754 63.100 -0.567 0.000 0.817 184 P CB -0.135 31.286 31.700 -0.464 0.000 1.259 185 F N 1.511 121.313 119.950 -0.247 0.000 2.496 185 F HA 0.201 4.728 4.527 0.000 0.000 0.344 185 F C 1.345 176.598 175.800 -0.912 0.000 1.155 185 F CA -0.703 57.010 58.000 -0.479 0.000 1.302 185 F CB 0.035 38.786 39.000 -0.416 0.000 1.159 185 F HN -0.213 nan 8.300 nan 0.000 0.595 186 V N -1.423 118.165 119.914 -0.542 0.000 2.962 186 V HA 0.519 4.639 4.120 0.000 0.000 0.313 186 V C -0.985 174.904 176.094 -0.343 0.000 1.099 186 V CA -1.235 60.761 62.300 -0.506 0.000 0.971 186 V CB 1.963 33.677 31.823 -0.183 0.000 1.028 186 V HN 0.685 nan 8.190 nan 0.000 0.430 187 D N 2.810 123.158 120.400 -0.088 0.000 2.619 187 D HA 0.388 5.028 4.640 0.000 0.000 0.224 187 D C 0.175 176.577 176.300 0.171 0.000 1.133 187 D CA -0.154 53.928 54.000 0.137 0.000 1.017 187 D CB -0.149 40.858 40.800 0.345 0.000 1.077 187 D HN 0.935 nan 8.370 nan 0.000 0.503 188 R N -0.734 119.803 120.500 0.062 0.000 2.690 188 R HA 0.279 4.620 4.340 0.000 0.000 0.269 188 R C -1.290 175.012 176.300 0.005 0.000 1.037 188 R CA -0.951 55.181 56.100 0.053 0.000 0.877 188 R CB 0.626 30.964 30.300 0.063 0.000 1.255 188 R HN -0.179 nan 8.270 nan 0.000 0.467 189 Q N 2.087 121.886 119.800 -0.002 0.000 2.324 189 Q HA 0.230 4.570 4.340 0.000 0.000 0.257 189 Q C -0.267 175.731 176.000 -0.003 0.000 1.080 189 Q CA 0.360 56.158 55.803 -0.007 0.000 0.907 189 Q CB 1.288 30.021 28.738 -0.008 0.000 1.274 189 Q HN 0.828 nan 8.270 nan 0.000 0.434 190 T N -2.483 112.070 114.554 -0.001 0.000 2.654 190 T HA 0.663 5.013 4.350 0.000 0.000 0.289 190 T C 0.086 174.792 174.700 0.009 0.000 1.062 190 T CA -0.435 61.667 62.100 0.003 0.000 1.041 190 T CB 0.974 69.844 68.868 0.002 0.000 1.417 190 T HN 0.272 nan 8.240 nan 0.000 0.510 191 A N 0.321 123.149 122.820 0.013 0.000 2.503 191 A HA 0.307 4.628 4.320 0.000 0.000 0.263 191 A C 0.699 178.304 177.584 0.035 0.000 1.360 191 A CA -0.463 51.585 52.037 0.019 0.000 0.969 191 A CB -1.146 17.863 19.000 0.014 0.000 1.000 191 A HN 0.666 nan 8.150 nan 0.000 0.530 192 Q N -0.116 119.713 119.800 0.049 0.000 2.395 192 Q HA 0.461 4.801 4.340 0.000 0.000 0.271 192 Q C -0.014 176.053 176.000 0.111 0.000 1.026 192 Q CA 0.561 56.427 55.803 0.106 0.000 0.900 192 Q CB 0.812 29.642 28.738 0.153 0.000 1.266 192 Q HN 0.547 nan 8.270 nan 0.000 0.430 193 A N 0.966 123.892 122.820 0.176 0.000 2.549 193 A HA 0.706 5.026 4.320 0.000 0.000 0.297 193 A C -1.094 176.654 177.584 0.273 0.000 1.061 193 A CA -0.569 51.558 52.037 0.150 0.000 0.690 193 A CB 1.426 20.480 19.000 0.090 0.000 1.287 193 A HN 0.750 nan 8.150 nan 0.000 0.402 194 A N 0.865 123.814 122.820 0.215 0.000 2.498 194 A HA 0.553 4.874 4.320 0.000 0.000 0.239 194 A C 0.956 178.665 177.584 0.210 0.000 1.068 194 A CA 0.547 52.763 52.037 0.298 0.000 0.766 194 A CB -0.183 18.913 19.000 0.160 0.000 1.003 194 A HN 1.983 nan 8.150 nan 0.000 0.497 195 G N 0.493 109.420 108.800 0.213 0.000 2.588 195 G HA2 0.464 4.424 3.960 0.000 0.000 0.278 195 G HA3 0.464 4.424 3.960 0.000 0.000 0.278 195 G C 0.493 175.450 174.900 0.094 0.000 1.307 195 G CA 0.257 45.428 45.100 0.118 0.000 1.016 195 G HN 1.251 nan 8.290 nan 0.000 0.503 196 T N -1.657 112.936 114.554 0.065 0.000 2.932 196 T HA 0.350 4.700 4.350 0.000 0.000 0.312 196 T C -0.497 174.232 174.700 0.048 0.000 1.071 196 T CA -0.184 61.944 62.100 0.048 0.000 1.128 196 T CB 1.472 70.361 68.868 0.035 0.000 0.984 196 T HN 0.416 nan 8.240 nan 0.000 0.549 197 D N -0.632 119.786 120.400 0.030 0.000 2.423 197 D HA 0.657 5.297 4.640 0.000 0.000 0.235 197 D C -0.673 175.623 176.300 -0.007 0.000 1.011 197 D CA -0.316 53.692 54.000 0.013 0.000 0.963 197 D CB 2.495 43.297 40.800 0.004 0.000 1.349 197 D HN 0.766 nan 8.370 nan 0.000 0.508 198 T N -0.498 114.037 114.554 -0.032 0.000 2.865 198 T HA 0.537 4.888 4.350 0.000 0.000 0.294 198 T C -0.873 173.745 174.700 -0.137 0.000 1.119 198 T CA -0.434 61.633 62.100 -0.055 0.000 1.007 198 T CB 1.176 70.032 68.868 -0.020 0.000 1.225 198 T HN 0.214 nan 8.240 nan 0.000 0.515 199 T N 2.835 117.232 114.554 -0.262 0.000 2.856 199 T HA 0.421 4.771 4.350 0.000 0.000 0.292 199 T C 0.418 174.893 174.700 -0.374 0.000 0.980 199 T CA -0.277 61.554 62.100 -0.448 0.000 1.091 199 T CB 0.057 68.346 68.868 -0.965 0.000 0.936 199 T HN 0.467 nan 8.240 nan 0.000 0.503 200 I N 4.026 124.437 120.570 -0.266 0.000 2.349 200 I HA 0.027 4.198 4.170 0.000 0.000 0.302 200 I C 1.800 177.847 176.117 -0.117 0.000 1.180 200 I CA -0.207 60.997 61.300 -0.161 0.000 1.405 200 I CB -0.354 37.569 38.000 -0.129 0.000 1.474 200 I HN 0.739 nan 8.210 nan 0.000 0.632 201 T N 4.346 118.880 114.554 -0.034 0.000 2.653 201 T HA -0.257 4.093 4.350 0.000 0.000 0.268 201 T C 1.865 176.626 174.700 0.102 0.000 1.035 201 T CA 1.621 63.828 62.100 0.178 0.000 1.154 201 T CB -0.151 68.934 68.868 0.362 0.000 0.862 201 T HN 0.524 nan 8.240 nan 0.000 0.441 202 L N 1.934 123.134 121.223 -0.038 0.000 2.043 202 L HA -0.134 4.207 4.340 0.000 0.000 0.212 202 L C 1.887 178.781 176.870 0.041 0.000 1.075 202 L CA 1.833 56.639 54.840 -0.055 0.000 0.752 202 L CB -0.889 41.024 42.059 -0.245 0.000 0.891 202 L HN 0.127 nan 8.230 nan 0.000 0.432 203 N N -0.790 117.929 118.700 0.031 0.000 2.142 203 N HA -0.123 4.617 4.740 0.000 0.000 0.186 203 N C 1.887 177.490 175.510 0.155 0.000 1.023 203 N CA 1.594 54.701 53.050 0.095 0.000 0.852 203 N CB -0.608 37.901 38.487 0.037 0.000 0.998 203 N HN 0.276 nan 8.380 nan 0.000 0.424 204 V N 1.421 121.405 119.914 0.117 0.000 2.343 204 V HA -0.172 3.949 4.120 0.000 0.000 0.247 204 V C 2.287 178.512 176.094 0.218 0.000 1.051 204 V CA 1.227 63.634 62.300 0.178 0.000 1.036 204 V CB -0.551 31.397 31.823 0.208 0.000 0.654 204 V HN 0.244 nan 8.190 nan 0.000 0.451 205 L N 0.008 121.324 121.223 0.156 0.000 2.046 205 L HA -0.146 4.194 4.340 0.000 0.000 0.208 205 L C 2.742 179.725 176.870 0.188 0.000 1.077 205 L CA 1.550 56.448 54.840 0.098 0.000 0.747 205 L CB -0.806 41.308 42.059 0.091 0.000 0.896 205 L HN 0.355 nan 8.230 nan 0.000 0.432 206 A N -0.675 122.291 122.820 0.242 0.000 1.940 206 A HA -0.282 4.039 4.320 0.000 0.000 0.219 206 A C 2.012 179.726 177.584 0.216 0.000 1.176 206 A CA 1.666 53.866 52.037 0.270 0.000 0.631 206 A CB -1.046 18.090 19.000 0.227 0.000 0.814 206 A HN 0.643 nan 8.150 nan 0.000 0.446 207 W N 0.529 121.814 121.300 -0.026 0.000 2.388 207 W HA -0.078 4.582 4.660 0.000 0.000 0.294 207 W C 1.676 178.025 176.519 -0.283 0.000 1.212 207 W CA 1.586 58.813 57.345 -0.197 0.000 1.271 207 W CB -0.269 29.128 29.460 -0.106 0.000 1.126 207 W HN 0.244 nan 8.180 nan 0.000 0.535 208 L N -0.654 120.441 121.223 -0.214 0.000 2.141 208 L HA -0.242 4.099 4.340 0.000 0.000 0.209 208 L C 2.214 178.873 176.870 -0.352 0.000 1.094 208 L CA 1.095 55.616 54.840 -0.532 0.000 0.763 208 L CB -0.954 40.803 42.059 -0.504 0.000 0.908 208 L HN -0.019 nan 8.230 nan 0.000 0.437 209 Y N -0.123 120.077 120.300 -0.167 0.000 2.242 209 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 209 Y C 2.617 178.396 175.900 -0.201 0.000 1.137 209 Y CA 0.974 59.000 58.100 -0.123 0.000 1.181 209 Y CB -0.632 37.784 38.460 -0.074 0.000 0.989 209 Y HN 0.109 nan 8.280 nan 0.000 0.527 210 A N 0.024 122.734 122.820 -0.184 0.000 1.908 210 A HA -0.190 4.131 4.320 0.000 0.000 0.218 210 A C 2.474 179.807 177.584 -0.419 0.000 1.181 210 A CA 1.996 53.794 52.037 -0.398 0.000 0.627 210 A CB -1.288 17.164 19.000 -0.914 0.000 0.818 210 A HN 0.404 nan 8.150 nan 0.000 0.445 211 A N -0.614 121.893 122.820 -0.522 0.000 1.883 211 A HA -0.043 4.278 4.320 0.000 0.000 0.217 211 A C 2.249 179.740 177.584 -0.155 0.000 1.186 211 A CA 1.932 53.742 52.037 -0.378 0.000 0.624 211 A CB -1.008 17.735 19.000 -0.428 0.000 0.822 211 A HN 0.429 nan 8.150 nan 0.000 0.444 212 V N 0.232 120.090 119.914 -0.094 0.000 2.343 212 V HA -0.265 3.855 4.120 0.000 0.000 0.247 212 V C 2.413 178.482 176.094 -0.042 0.000 1.051 212 V CA 1.972 64.220 62.300 -0.087 0.000 1.036 212 V CB -0.684 31.099 31.823 -0.065 0.000 0.654 212 V HN 0.575 nan 8.190 nan 0.000 0.451 213 I N 0.396 120.954 120.570 -0.020 0.000 2.264 213 I HA -0.267 3.903 4.170 0.000 0.000 0.248 213 I C 1.828 177.969 176.117 0.040 0.000 1.111 213 I CA 1.733 63.040 61.300 0.012 0.000 1.382 213 I CB -0.491 37.507 38.000 -0.002 0.000 1.060 213 I HN 0.419 nan 8.210 nan 0.000 0.418 214 N N 0.533 119.234 118.700 0.002 0.000 2.434 214 N HA 0.034 4.774 4.740 0.000 0.000 0.196 214 N C 1.093 176.682 175.510 0.131 0.000 1.183 214 N CA 0.563 53.651 53.050 0.063 0.000 0.849 214 N CB 0.401 38.889 38.487 0.001 0.000 0.992 214 N HN 0.527 nan 8.380 nan 0.000 0.460 215 G N 1.133 109.974 108.800 0.068 0.000 2.176 215 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 215 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 215 G C -0.376 174.415 174.900 -0.182 0.000 0.986 215 G CA -0.236 44.808 45.100 -0.094 0.000 0.643 215 G HN 0.379 nan 8.290 nan 0.000 0.522 216 D N 0.305 120.631 120.400 -0.123 0.000 2.278 216 D HA 0.645 5.285 4.640 0.000 0.000 0.245 216 D C 1.166 177.276 176.300 -0.317 0.000 1.052 216 D CA -0.806 53.116 54.000 -0.130 0.000 0.834 216 D CB 0.481 41.284 40.800 0.005 0.000 1.194 216 D HN 0.462 nan 8.370 nan 0.000 0.481 217 R N 3.866 124.107 120.500 -0.432 0.000 2.582 217 R HA 0.146 4.486 4.340 0.000 0.000 0.453 217 R C 1.226 177.056 176.300 -0.783 0.000 0.969 217 R CA -0.612 54.999 56.100 -0.814 0.000 1.113 217 R CB -0.496 29.499 30.300 -0.508 0.000 1.507 217 R HN 0.498 nan 8.270 nan 0.000 0.587 218 W N 1.268 122.226 121.300 -0.570 0.000 2.392 218 W HA -0.135 4.525 4.660 0.000 0.000 0.279 218 W C 0.347 176.710 176.519 -0.260 0.000 1.225 218 W CA 0.521 57.681 57.345 -0.309 0.000 1.233 218 W CB -0.562 28.824 29.460 -0.124 0.000 1.122 218 W HN 0.152 nan 8.180 nan 0.000 0.561 219 F N 0.557 120.005 119.950 -0.836 0.000 2.797 219 F HA 0.413 4.940 4.527 0.000 0.000 0.302 219 F C 0.935 176.507 175.800 -0.381 0.000 1.130 219 F CA -0.954 56.532 58.000 -0.857 0.000 1.387 219 F CB -1.399 36.766 39.000 -1.393 0.000 1.107 219 F HN -0.332 nan 8.300 nan 0.000 0.577 220 L N 2.059 122.970 121.223 -0.520 0.000 2.476 220 L HA 0.242 4.582 4.340 0.000 0.000 0.255 220 L C -0.210 176.595 176.870 -0.108 0.000 1.218 220 L CA -0.538 54.144 54.840 -0.265 0.000 0.819 220 L CB 0.529 42.385 42.059 -0.339 0.000 1.119 220 L HN 0.368 nan 8.230 nan 0.000 0.485 221 N N -0.963 117.706 118.700 -0.053 0.000 2.853 221 N HA 0.267 5.008 4.740 0.000 0.000 0.258 221 N C -0.359 175.086 175.510 -0.109 0.000 1.444 221 N CA -1.133 51.906 53.050 -0.020 0.000 0.837 221 N CB 0.779 39.366 38.487 0.166 0.000 1.489 221 N HN 0.474 nan 8.380 nan 0.000 0.529 222 R N -0.777 119.544 120.500 -0.299 0.000 2.310 222 R HA 0.306 4.647 4.340 0.000 0.000 0.202 222 R C -0.639 175.390 176.300 -0.452 0.000 0.933 222 R CA -0.012 55.846 56.100 -0.404 0.000 1.054 222 R CB -0.571 29.427 30.300 -0.504 0.000 0.985 222 R HN 0.337 nan 8.270 nan 0.000 0.489 223 F N -0.040 119.902 119.950 -0.014 0.000 2.411 223 F HA 0.477 5.004 4.527 0.000 0.000 0.324 223 F C 0.873 176.670 175.800 -0.005 0.000 1.086 223 F CA -0.704 57.293 58.000 -0.005 0.000 1.028 223 F CB 1.574 40.576 39.000 0.004 0.000 1.284 223 F HN -0.212 nan 8.300 nan 0.000 0.501 224 T N -1.060 113.633 114.554 0.232 0.000 2.804 224 T HA 0.624 4.974 4.350 0.000 0.000 0.290 224 T C -1.155 173.618 174.700 0.121 0.000 1.099 224 T CA -0.341 61.833 62.100 0.124 0.000 1.011 224 T CB 1.844 70.758 68.868 0.078 0.000 1.291 224 T HN 0.776 nan 8.240 nan 0.000 0.523 225 T N 0.207 114.812 114.554 0.086 0.000 2.802 225 T HA 0.550 4.900 4.350 0.000 0.000 0.311 225 T C -0.952 173.797 174.700 0.081 0.000 1.405 225 T CA -0.341 61.813 62.100 0.090 0.000 1.016 225 T CB 1.699 70.641 68.868 0.124 0.000 1.352 225 T HN 0.624 nan 8.240 nan 0.000 0.498 226 T N 2.614 117.221 114.554 0.088 0.000 2.913 226 T HA 0.316 4.667 4.350 0.000 0.000 0.287 226 T C 1.395 176.166 174.700 0.118 0.000 1.008 226 T CA -0.432 61.717 62.100 0.081 0.000 1.067 226 T CB 1.001 69.909 68.868 0.067 0.000 0.996 226 T HN 0.524 nan 8.240 nan 0.000 0.513 227 L N 3.784 125.069 121.223 0.104 0.000 2.012 227 L HA -0.067 4.273 4.340 0.000 0.000 0.210 227 L C 2.001 178.981 176.870 0.182 0.000 1.073 227 L CA 1.964 56.890 54.840 0.143 0.000 0.748 227 L CB -0.894 41.224 42.059 0.099 0.000 0.891 227 L HN 0.557 nan 8.230 nan 0.000 0.431 228 N N -0.188 118.583 118.700 0.117 0.000 2.120 228 N HA -0.180 4.561 4.740 0.000 0.000 0.188 228 N C 1.490 177.050 175.510 0.084 0.000 1.024 228 N CA 1.519 54.625 53.050 0.092 0.000 0.852 228 N CB -0.272 38.251 38.487 0.060 0.000 1.003 228 N HN 0.390 nan 8.380 nan 0.000 0.424 229 D N -0.643 119.810 120.400 0.088 0.000 2.178 229 D HA -0.120 4.520 4.640 0.000 0.000 0.202 229 D C 1.581 177.923 176.300 0.070 0.000 0.974 229 D CA 0.448 54.486 54.000 0.063 0.000 0.841 229 D CB -0.271 40.565 40.800 0.059 0.000 0.953 229 D HN 0.237 nan 8.370 nan 0.000 0.478 230 F N 1.827 121.784 119.950 0.011 0.000 2.113 230 F HA -0.124 4.403 4.527 0.000 0.000 0.297 230 F C 1.861 177.670 175.800 0.016 0.000 1.103 230 F CA 1.113 59.115 58.000 0.005 0.000 1.248 230 F CB -0.250 38.759 39.000 0.015 0.000 0.999 230 F HN -0.162 nan 8.300 nan 0.000 0.475 231 N N 0.998 119.672 118.700 -0.043 0.000 2.223 231 N HA -0.159 4.581 4.740 0.000 0.000 0.185 231 N C 2.053 177.483 175.510 -0.134 0.000 1.016 231 N CA 1.493 54.479 53.050 -0.106 0.000 0.863 231 N CB -0.553 37.982 38.487 0.080 0.000 0.983 231 N HN 0.380 nan 8.380 nan 0.000 0.429 232 L N 0.186 121.359 121.223 -0.083 0.000 2.131 232 L HA -0.123 4.217 4.340 0.000 0.000 0.210 232 L C 2.089 178.905 176.870 -0.090 0.000 1.092 232 L CA 0.729 55.532 54.840 -0.061 0.000 0.759 232 L CB -0.205 41.835 42.059 -0.031 0.000 0.903 232 L HN -0.010 nan 8.230 nan 0.000 0.435 233 V N -0.577 119.242 119.914 -0.158 0.000 2.341 233 V HA -0.088 4.032 4.120 0.000 0.000 0.240 233 V C 2.667 178.684 176.094 -0.128 0.000 1.035 233 V CA 1.421 63.647 62.300 -0.122 0.000 1.033 233 V CB -0.666 31.056 31.823 -0.169 0.000 0.678 233 V HN 0.395 nan 8.190 nan 0.000 0.464 234 A N -0.116 122.425 122.820 -0.466 0.000 1.917 234 A HA -0.294 4.026 4.320 0.000 0.000 0.219 234 A C 2.213 179.753 177.584 -0.073 0.000 1.182 234 A CA 2.490 54.243 52.037 -0.473 0.000 0.633 234 A CB -0.631 17.832 19.000 -0.895 0.000 0.819 234 A HN 0.515 nan 8.150 nan 0.000 0.448 235 M N -0.896 118.667 119.600 -0.061 0.000 2.358 235 M HA -0.122 4.358 4.480 0.000 0.000 0.264 235 M C 2.097 178.407 176.300 0.016 0.000 1.064 235 M CA 1.689 57.003 55.300 0.024 0.000 1.093 235 M CB -0.210 32.393 32.600 0.005 0.000 1.401 235 M HN 0.508 nan 8.290 nan 0.000 0.440 236 K N 0.138 120.527 120.400 -0.018 0.000 2.288 236 K HA -0.132 4.188 4.320 0.000 0.000 0.201 236 K C 0.369 176.805 176.600 -0.273 0.000 1.048 236 K CA 1.092 57.291 56.287 -0.148 0.000 0.956 236 K CB 0.196 32.569 32.500 -0.213 0.000 0.746 236 K HN 0.313 nan 8.250 nan 0.000 0.461 237 Y N 0.618 120.906 120.300 -0.021 0.000 2.625 237 Y HA 0.174 4.725 4.550 0.000 0.000 0.285 237 Y C 0.055 176.069 175.900 0.190 0.000 1.168 237 Y CA -0.346 57.785 58.100 0.052 0.000 1.250 237 Y CB 0.072 38.516 38.460 -0.027 0.000 1.130 237 Y HN 0.187 nan 8.280 nan 0.000 0.526 238 N N -0.502 118.324 118.700 0.211 0.000 2.776 238 N HA -0.268 4.472 4.740 0.000 0.000 0.249 238 N C -1.324 174.312 175.510 0.209 0.000 1.111 238 N CA 0.351 53.499 53.050 0.164 0.000 0.711 238 N CB -1.695 36.852 38.487 0.101 0.000 1.065 238 N HN 0.284 nan 8.380 nan 0.000 0.556 239 Y N 0.558 120.889 120.300 0.052 0.000 2.352 239 Y HA 0.406 4.956 4.550 0.000 0.000 0.326 239 Y C 0.928 176.860 175.900 0.054 0.000 1.166 239 Y CA -0.831 57.300 58.100 0.052 0.000 1.182 239 Y CB 1.026 39.517 38.460 0.052 0.000 1.216 239 Y HN 0.126 nan 8.280 nan 0.000 0.474 240 E N 4.576 124.857 120.200 0.134 0.000 2.384 240 E HA 0.174 4.525 4.350 0.000 0.000 0.266 240 E C -2.659 174.064 176.600 0.204 0.000 1.012 240 E CA -1.764 54.711 56.400 0.125 0.000 0.901 240 E CB 0.449 30.190 29.700 0.068 0.000 0.967 240 E HN 0.197 nan 8.360 nan 0.000 0.435 241 P HA -0.013 nan 4.420 nan 0.000 0.265 241 P C -1.049 176.429 177.300 0.297 0.000 1.193 241 P CA -0.136 63.086 63.100 0.204 0.000 0.765 241 P CB 0.424 32.209 31.700 0.141 0.000 0.823 242 L N 4.464 125.903 121.223 0.360 0.000 2.292 242 L HA 0.467 4.808 4.340 0.000 0.000 0.284 242 L C 0.409 177.427 176.870 0.247 0.000 1.065 242 L CA 0.411 55.513 54.840 0.435 0.000 0.806 242 L CB 0.663 42.971 42.059 0.417 0.000 1.175 242 L HN 0.451 nan 8.230 nan 0.000 0.431 243 T N 0.599 115.200 114.554 0.078 0.000 2.949 243 T HA 0.299 4.649 4.350 0.000 0.000 0.287 243 T C 0.586 175.238 174.700 -0.080 0.000 1.034 243 T CA -0.460 61.570 62.100 -0.116 0.000 1.018 243 T CB 1.313 69.975 68.868 -0.343 0.000 1.135 243 T HN 0.536 nan 8.240 nan 0.000 0.532 244 Q N 0.230 119.998 119.800 -0.053 0.000 2.170 244 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 244 Q C 1.499 177.486 176.000 -0.023 0.000 0.976 244 Q CA 1.961 57.755 55.803 -0.016 0.000 0.858 244 Q CB -0.800 27.934 28.738 -0.007 0.000 0.907 244 Q HN 0.770 nan 8.270 nan 0.000 0.433 245 D N -0.931 119.418 120.400 -0.086 0.000 2.123 245 D HA -0.164 4.476 4.640 0.000 0.000 0.196 245 D C 1.647 177.977 176.300 0.049 0.000 0.992 245 D CA 1.276 55.249 54.000 -0.046 0.000 0.833 245 D CB -0.214 40.532 40.800 -0.090 0.000 0.954 245 D HN 0.439 nan 8.370 nan 0.000 0.455 246 H N -0.096 119.005 119.070 0.052 0.000 2.353 246 H HA -0.036 4.520 4.556 0.000 0.000 0.300 246 H C 2.429 177.784 175.328 0.044 0.000 1.090 246 H CA 0.547 56.628 56.048 0.056 0.000 1.327 246 H CB -0.727 29.076 29.762 0.068 0.000 1.383 246 H HN 0.038 nan 8.280 nan 0.000 0.508 247 V N 1.469 121.474 119.914 0.152 0.000 2.287 247 V HA -0.235 3.885 4.120 0.000 0.000 0.248 247 V C 2.037 178.168 176.094 0.061 0.000 1.053 247 V CA 2.111 64.462 62.300 0.084 0.000 1.027 247 V CB -0.365 31.488 31.823 0.050 0.000 0.646 247 V HN 0.339 nan 8.190 nan 0.000 0.447 248 D N -0.053 120.379 120.400 0.055 0.000 2.149 248 D HA -0.135 4.506 4.640 0.000 0.000 0.198 248 D C 2.019 178.345 176.300 0.044 0.000 0.990 248 D CA 1.313 55.337 54.000 0.039 0.000 0.839 248 D CB -0.265 40.556 40.800 0.035 0.000 0.948 248 D HN 0.412 nan 8.370 nan 0.000 0.460 249 I N 0.384 120.998 120.570 0.073 0.000 2.361 249 I HA -0.213 3.957 4.170 0.000 0.000 0.251 249 I C 1.913 178.054 176.117 0.040 0.000 1.133 249 I CA 0.671 62.018 61.300 0.077 0.000 1.413 249 I CB -0.078 37.994 38.000 0.121 0.000 1.073 249 I HN -0.024 nan 8.210 nan 0.000 0.424 250 L N 0.374 121.612 121.223 0.025 0.000 2.599 250 L HA 0.054 4.394 4.340 0.000 0.000 0.230 250 L C 2.426 179.215 176.870 -0.135 0.000 1.141 250 L CA 0.231 55.038 54.840 -0.054 0.000 0.877 250 L CB -0.780 41.286 42.059 0.012 0.000 1.009 250 L HN 0.250 nan 8.230 nan 0.000 0.447 251 G N 1.634 110.396 108.800 -0.064 0.000 2.514 251 G HA2 -0.229 3.732 3.960 0.000 0.000 0.217 251 G HA3 -0.229 3.732 3.960 0.000 0.000 0.217 251 G C -0.622 174.213 174.900 -0.108 0.000 1.198 251 G CA 0.788 45.847 45.100 -0.068 0.000 0.780 251 G HN 0.305 nan 8.290 nan 0.000 0.565 252 P HA -0.082 nan 4.420 nan 0.000 0.215 252 P C 2.015 179.214 177.300 -0.169 0.000 1.157 252 P CA 0.606 63.648 63.100 -0.097 0.000 0.874 252 P CB -0.077 31.585 31.700 -0.063 0.000 0.790 253 L N -0.786 120.274 121.223 -0.273 0.000 2.083 253 L HA -0.122 4.218 4.340 0.000 0.000 0.209 253 L C 2.538 179.049 176.870 -0.598 0.000 1.083 253 L CA 1.833 56.399 54.840 -0.457 0.000 0.752 253 L CB -1.844 39.815 42.059 -0.667 0.000 0.899 253 L HN -0.023 nan 8.230 nan 0.000 0.433 254 S N -1.070 114.286 115.700 -0.573 0.000 2.356 254 S HA -0.181 4.289 4.470 0.000 0.000 0.223 254 S C 2.159 176.690 174.600 -0.114 0.000 1.032 254 S CA 1.239 59.258 58.200 -0.302 0.000 1.005 254 S CB -0.197 62.922 63.200 -0.136 0.000 0.867 254 S HN 0.487 nan 8.310 nan 0.000 0.449 255 A N 0.661 123.415 122.820 -0.109 0.000 1.933 255 A HA -0.138 4.183 4.320 0.000 0.000 0.218 255 A C 2.145 179.700 177.584 -0.047 0.000 1.175 255 A CA 1.750 53.752 52.037 -0.058 0.000 0.628 255 A CB -0.813 18.157 19.000 -0.051 0.000 0.814 255 A HN 0.722 nan 8.150 nan 0.000 0.444 256 Q N -0.485 119.274 119.800 -0.068 0.000 2.172 256 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 256 Q C 1.920 177.912 176.000 -0.012 0.000 0.964 256 Q CA 1.922 57.700 55.803 -0.041 0.000 0.855 256 Q CB -0.100 28.606 28.738 -0.053 0.000 0.918 256 Q HN 0.780 nan 8.270 nan 0.000 0.444 257 T N -4.915 109.642 114.554 0.004 0.000 3.044 257 T HA 0.269 4.620 4.350 0.000 0.000 0.250 257 T C 1.238 175.963 174.700 0.041 0.000 1.081 257 T CA 0.542 62.673 62.100 0.051 0.000 1.040 257 T CB 0.586 69.546 68.868 0.154 0.000 0.962 257 T HN 0.433 nan 8.240 nan 0.000 0.506 258 G N 1.624 110.443 108.800 0.031 0.000 2.143 258 G HA2 -0.203 3.758 3.960 0.000 0.000 0.248 258 G HA3 -0.203 3.758 3.960 0.000 0.000 0.248 258 G C -0.040 174.883 174.900 0.037 0.000 0.991 258 G CA 0.183 45.295 45.100 0.021 0.000 0.689 258 G HN 0.668 nan 8.290 nan 0.000 0.522 259 I N 1.327 121.954 120.570 0.096 0.000 2.355 259 I HA 0.576 4.747 4.170 0.000 0.000 0.288 259 I C 0.937 177.147 176.117 0.155 0.000 0.999 259 I CA -0.649 60.717 61.300 0.109 0.000 1.163 259 I CB 1.593 39.664 38.000 0.117 0.000 1.316 259 I HN 0.271 nan 8.210 nan 0.000 0.454 260 A N 5.625 128.493 122.820 0.081 0.000 2.531 260 A HA 0.181 4.501 4.320 0.000 0.000 0.236 260 A C 1.367 179.018 177.584 0.111 0.000 1.062 260 A CA -0.237 51.845 52.037 0.075 0.000 0.760 260 A CB 0.438 19.460 19.000 0.037 0.000 0.995 260 A HN 0.660 nan 8.150 nan 0.000 0.501 261 V N 3.202 123.187 119.914 0.119 0.000 2.252 261 V HA -0.304 3.816 4.120 0.000 0.000 0.249 261 V C 2.422 178.528 176.094 0.019 0.000 1.056 261 V CA 2.454 64.830 62.300 0.127 0.000 1.022 261 V CB -1.046 30.824 31.823 0.079 0.000 0.641 261 V HN 0.835 nan 8.190 nan 0.000 0.445 262 L N -0.210 121.014 121.223 0.001 0.000 2.131 262 L HA -0.186 4.155 4.340 0.000 0.000 0.210 262 L C 2.287 179.145 176.870 -0.020 0.000 1.092 262 L CA 1.381 56.205 54.840 -0.028 0.000 0.759 262 L CB -0.731 41.331 42.059 0.005 0.000 0.903 262 L HN 0.370 nan 8.230 nan 0.000 0.435 263 D N -0.427 119.974 120.400 0.001 0.000 2.144 263 D HA -0.190 4.450 4.640 0.000 0.000 0.200 263 D C 2.047 178.326 176.300 -0.034 0.000 0.978 263 D CA 1.074 55.075 54.000 0.002 0.000 0.833 263 D CB -0.025 40.776 40.800 0.002 0.000 0.961 263 D HN 0.157 nan 8.370 nan 0.000 0.470 264 M N 0.078 119.633 119.600 -0.074 0.000 2.175 264 M HA -0.075 4.405 4.480 0.000 0.000 0.264 264 M C 1.835 178.042 176.300 -0.156 0.000 1.063 264 M CA 1.128 56.330 55.300 -0.164 0.000 1.119 264 M CB -0.372 32.030 32.600 -0.330 0.000 1.377 264 M HN 0.004 nan 8.290 nan 0.000 0.415 265 C N -0.064 119.118 119.300 -0.197 0.000 2.422 265 C HA -0.019 4.441 4.460 0.000 0.000 0.279 265 C C 2.858 177.817 174.990 -0.052 0.000 1.305 265 C CA 0.861 59.663 59.018 -0.361 0.000 1.757 265 C CB -1.802 25.555 27.740 -0.638 0.000 1.962 265 C HN 0.704 nan 8.230 nan 0.000 0.499 266 A N 0.501 123.326 122.820 0.008 0.000 1.930 266 A HA 0.088 4.409 4.320 0.000 0.000 0.217 266 A C 2.357 179.986 177.584 0.075 0.000 1.175 266 A CA 1.954 54.043 52.037 0.086 0.000 0.627 266 A CB -0.777 18.295 19.000 0.120 0.000 0.815 266 A HN 0.554 nan 8.150 nan 0.000 0.443 267 A N -0.379 122.462 122.820 0.035 0.000 1.898 267 A HA -0.034 4.286 4.320 0.000 0.000 0.216 267 A C 2.198 179.781 177.584 -0.001 0.000 1.181 267 A CA 1.415 53.471 52.037 0.032 0.000 0.620 267 A CB -0.608 18.415 19.000 0.038 0.000 0.819 267 A HN 0.517 nan 8.150 nan 0.000 0.442 268 L N -0.504 120.709 121.223 -0.015 0.000 2.046 268 L HA -0.206 4.135 4.340 0.000 0.000 0.208 268 L C 2.612 179.475 176.870 -0.011 0.000 1.077 268 L CA 2.211 57.043 54.840 -0.014 0.000 0.747 268 L CB -0.329 41.767 42.059 0.063 0.000 0.896 268 L HN 0.540 nan 8.230 nan 0.000 0.432 269 K N 0.097 120.548 120.400 0.084 0.000 2.032 269 K HA -0.299 4.022 4.320 0.000 0.000 0.209 269 K C 1.966 178.503 176.600 -0.105 0.000 1.048 269 K CA 2.073 58.348 56.287 -0.020 0.000 0.927 269 K CB -0.124 32.417 32.500 0.068 0.000 0.712 269 K HN 0.374 nan 8.250 nan 0.000 0.441 270 E N 0.492 120.665 120.200 -0.045 0.000 2.110 270 E HA -0.166 4.184 4.350 0.000 0.000 0.193 270 E C 2.123 178.695 176.600 -0.048 0.000 0.988 270 E CA 0.873 57.252 56.400 -0.035 0.000 0.804 270 E CB -0.002 29.717 29.700 0.031 0.000 0.745 270 E HN 0.331 nan 8.360 nan 0.000 0.458 271 L N 0.497 121.682 121.223 -0.062 0.000 2.083 271 L HA -0.195 4.145 4.340 0.000 0.000 0.209 271 L C 2.477 179.262 176.870 -0.141 0.000 1.083 271 L CA 0.816 55.621 54.840 -0.059 0.000 0.752 271 L CB -0.286 41.721 42.059 -0.086 0.000 0.899 271 L HN 0.274 nan 8.230 nan 0.000 0.433 272 L N -0.994 120.046 121.223 -0.305 0.000 2.093 272 L HA -0.199 4.141 4.340 0.000 0.000 0.208 272 L C 2.630 179.145 176.870 -0.593 0.000 1.085 272 L CA 1.207 55.669 54.840 -0.631 0.000 0.755 272 L CB -0.417 41.004 42.059 -1.065 0.000 0.904 272 L HN 0.361 nan 8.230 nan 0.000 0.435 273 Q N -0.329 119.276 119.800 -0.326 0.000 2.096 273 Q HA -0.071 4.269 4.340 0.000 0.000 0.197 273 Q C 1.556 177.549 176.000 -0.012 0.000 0.964 273 Q CA 1.078 56.822 55.803 -0.097 0.000 0.838 273 Q CB 0.040 28.744 28.738 -0.056 0.000 0.906 273 Q HN 0.496 nan 8.270 nan 0.000 0.444 274 N N -0.487 118.205 118.700 -0.013 0.000 2.325 274 N HA 0.119 4.859 4.740 0.000 0.000 0.182 274 N C 0.587 176.129 175.510 0.052 0.000 1.088 274 N CA 0.978 54.047 53.050 0.033 0.000 0.879 274 N CB 1.141 39.660 38.487 0.053 0.000 0.983 274 N HN 0.252 nan 8.380 nan 0.000 0.471 275 G N 1.138 109.962 108.800 0.040 0.000 2.760 275 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 275 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 275 G C 0.344 175.328 174.900 0.141 0.000 1.359 275 G CA -0.047 45.096 45.100 0.072 0.000 0.861 275 G HN 0.136 nan 8.290 nan 0.000 0.541 276 M N 0.648 120.348 119.600 0.167 0.000 2.428 276 M HA 0.161 4.641 4.480 0.000 0.000 0.239 276 M C 1.008 177.380 176.300 0.120 0.000 1.121 276 M CA 0.234 55.699 55.300 0.274 0.000 1.019 276 M CB -0.144 32.637 32.600 0.301 0.000 1.485 276 M HN 0.607 nan 8.290 nan 0.000 0.484 277 N N 1.873 120.613 118.700 0.067 0.000 2.705 277 N HA -0.184 4.557 4.740 0.000 0.000 0.255 277 N C 0.851 176.332 175.510 -0.049 0.000 1.008 277 N CA 1.023 54.076 53.050 0.004 0.000 0.742 277 N CB -1.644 36.839 38.487 -0.007 0.000 0.906 277 N HN 0.763 nan 8.380 nan 0.000 0.541 278 G N -1.112 107.675 108.800 -0.022 0.000 2.189 278 G HA2 -0.396 3.564 3.960 0.000 0.000 0.267 278 G HA3 -0.396 3.564 3.960 0.000 0.000 0.267 278 G C 0.447 175.296 174.900 -0.085 0.000 0.975 278 G CA 1.016 46.092 45.100 -0.041 0.000 0.644 278 G HN 0.613 nan 8.290 nan 0.000 0.537 279 R N 0.149 120.557 120.500 -0.154 0.000 2.541 279 R HA 0.660 5.000 4.340 0.000 0.000 0.263 279 R C 0.616 176.905 176.300 -0.019 0.000 1.112 279 R CA 0.372 56.309 56.100 -0.271 0.000 1.170 279 R CB 0.663 30.442 30.300 -0.868 0.000 1.167 279 R HN 0.418 nan 8.270 nan 0.000 0.582 280 T N -2.133 112.450 114.554 0.049 0.000 2.906 280 T HA 0.632 4.982 4.350 0.000 0.000 0.295 280 T C -0.249 174.701 174.700 0.416 0.000 1.075 280 T CA -0.823 61.415 62.100 0.230 0.000 1.005 280 T CB 1.215 70.170 68.868 0.144 0.000 1.136 280 T HN 0.352 nan 8.240 nan 0.000 0.498 281 I N 2.306 123.076 120.570 0.335 0.000 2.447 281 I HA 0.341 4.511 4.170 0.000 0.000 0.287 281 I C 0.184 176.300 176.117 -0.000 0.000 1.023 281 I CA -1.139 60.230 61.300 0.114 0.000 1.083 281 I CB 1.647 39.476 38.000 -0.286 0.000 1.245 281 I HN 0.781 nan 8.210 nan 0.000 0.434 282 L N 6.688 127.874 121.223 -0.062 0.000 3.781 282 L HA -0.313 4.027 4.340 0.000 0.000 0.426 282 L C 1.251 178.217 176.870 0.161 0.000 1.197 282 L CA 0.841 55.672 54.840 -0.015 0.000 0.907 282 L CB -1.634 40.311 42.059 -0.191 0.000 1.812 282 L HN 1.171 nan 8.230 nan 0.000 0.956 283 G N -1.257 107.636 108.800 0.155 0.000 2.184 283 G HA2 -0.349 3.611 3.960 0.000 0.000 0.264 283 G HA3 -0.349 3.611 3.960 0.000 0.000 0.264 283 G C 0.285 175.300 174.900 0.191 0.000 0.975 283 G CA 0.615 45.809 45.100 0.158 0.000 0.642 283 G HN 0.686 nan 8.290 nan 0.000 0.536 284 S N -0.296 115.574 115.700 0.284 0.000 2.578 284 S HA 0.628 5.098 4.470 0.000 0.000 0.283 284 S C 1.553 176.305 174.600 0.254 0.000 1.195 284 S CA 0.873 59.240 58.200 0.279 0.000 1.050 284 S CB 1.380 64.806 63.200 0.377 0.000 1.012 284 S HN 1.002 nan 8.310 nan 0.000 0.511 285 T N 1.724 116.379 114.554 0.168 0.000 3.086 285 T HA 0.285 4.635 4.350 0.000 0.000 0.250 285 T C 0.720 175.503 174.700 0.139 0.000 1.074 285 T CA -0.000 62.187 62.100 0.146 0.000 0.988 285 T CB -0.805 68.118 68.868 0.090 0.000 0.988 285 T HN 0.671 nan 8.240 nan 0.000 0.530 286 I N -1.936 118.704 120.570 0.116 0.000 3.108 286 I HA 0.623 4.793 4.170 0.000 0.000 0.312 286 I C -1.048 175.065 176.117 -0.007 0.000 1.095 286 I CA -2.115 59.220 61.300 0.058 0.000 1.000 286 I CB 1.918 39.917 38.000 -0.001 0.000 1.229 286 I HN -0.189 nan 8.210 nan 0.000 0.454 287 L N 3.198 124.395 121.223 -0.044 0.000 2.315 287 L HA 0.330 4.670 4.340 0.000 0.000 0.283 287 L C 0.107 176.686 176.870 -0.485 0.000 1.089 287 L CA -0.302 54.434 54.840 -0.174 0.000 0.833 287 L CB 0.190 42.291 42.059 0.070 0.000 1.170 287 L HN 0.537 nan 8.230 nan 0.000 0.442 288 E N 3.184 122.670 120.200 -1.190 0.000 2.289 288 E HA 0.067 4.417 4.350 0.000 0.000 0.278 288 E C -0.219 176.055 176.600 -0.544 0.000 1.032 288 E CA -0.123 55.713 56.400 -0.940 0.000 0.854 288 E CB 1.623 30.504 29.700 -1.364 0.000 1.046 288 E HN 0.542 nan 8.360 nan 0.000 0.409 289 D N 1.181 121.393 120.400 -0.313 0.000 2.571 289 D HA 0.008 4.648 4.640 0.000 0.000 0.239 289 D C 0.225 176.424 176.300 -0.168 0.000 1.267 289 D CA -0.099 53.789 54.000 -0.187 0.000 0.823 289 D CB 0.104 40.780 40.800 -0.207 0.000 1.056 289 D HN 0.303 nan 8.370 nan 0.000 0.494 290 E N -0.077 119.982 120.200 -0.235 0.000 2.437 290 E HA 0.170 4.520 4.350 0.000 0.000 0.195 290 E C -0.724 175.553 176.600 -0.539 0.000 1.029 290 E CA -0.197 55.971 56.400 -0.388 0.000 0.948 290 E CB 0.307 29.703 29.700 -0.507 0.000 1.082 290 E HN 0.214 nan 8.360 nan 0.000 0.456 291 F N 0.747 120.698 119.950 0.002 0.000 2.499 291 F HA 0.155 4.683 4.527 0.000 0.000 0.333 291 F C 0.843 176.714 175.800 0.118 0.000 1.138 291 F CA -1.034 57.035 58.000 0.115 0.000 0.945 291 F CB 1.525 40.712 39.000 0.312 0.000 1.181 291 F HN -0.215 nan 8.300 nan 0.000 0.435 292 T N 0.153 114.862 114.554 0.258 0.000 2.849 292 T HA 0.289 4.639 4.350 0.000 0.000 0.284 292 T C -2.069 172.786 174.700 0.258 0.000 1.004 292 T CA -1.838 60.389 62.100 0.212 0.000 1.021 292 T CB 1.561 70.541 68.868 0.186 0.000 1.013 292 T HN 0.236 nan 8.240 nan 0.000 0.527 293 P HA -0.015 nan 4.420 nan 0.000 0.216 293 P C 1.156 178.565 177.300 0.183 0.000 1.150 293 P CA 0.688 63.892 63.100 0.172 0.000 0.837 293 P CB -0.121 31.658 31.700 0.130 0.000 0.786 294 F N 0.759 120.766 119.950 0.095 0.000 2.134 294 F HA -0.189 4.338 4.527 0.000 0.000 0.299 294 F C 1.711 177.576 175.800 0.108 0.000 1.097 294 F CA 1.633 59.686 58.000 0.088 0.000 1.264 294 F CB -0.493 38.559 39.000 0.086 0.000 1.001 294 F HN -0.163 nan 8.300 nan 0.000 0.479 295 D N -0.021 120.579 120.400 0.334 0.000 2.097 295 D HA -0.169 4.471 4.640 0.000 0.000 0.195 295 D C 2.546 178.969 176.300 0.205 0.000 0.989 295 D CA 1.655 55.814 54.000 0.265 0.000 0.827 295 D CB -0.696 40.315 40.800 0.352 0.000 0.966 295 D HN 0.223 nan 8.370 nan 0.000 0.456 296 V N 0.799 120.867 119.914 0.257 0.000 2.295 296 V HA -0.206 3.914 4.120 0.000 0.000 0.246 296 V C 2.687 178.837 176.094 0.093 0.000 1.049 296 V CA 1.076 63.522 62.300 0.244 0.000 1.024 296 V CB -0.485 31.438 31.823 0.165 0.000 0.648 296 V HN 0.056 nan 8.190 nan 0.000 0.447 297 V N -0.069 119.832 119.914 -0.021 0.000 2.407 297 V HA -0.253 3.868 4.120 0.000 0.000 0.248 297 V C 2.569 178.571 176.094 -0.153 0.000 1.055 297 V CA 2.317 64.551 62.300 -0.109 0.000 1.049 297 V CB -0.793 30.916 31.823 -0.189 0.000 0.662 297 V HN 0.490 nan 8.190 nan 0.000 0.455 298 R N -0.270 120.095 120.500 -0.224 0.000 2.075 298 R HA -0.193 4.147 4.340 0.000 0.000 0.232 298 R C 2.380 178.626 176.300 -0.091 0.000 1.126 298 R CA 1.987 57.965 56.100 -0.204 0.000 0.963 298 R CB -0.123 30.043 30.300 -0.223 0.000 0.858 298 R HN 0.623 nan 8.270 nan 0.000 0.435 299 Q N -0.489 119.288 119.800 -0.039 0.000 2.212 299 Q HA 0.011 4.351 4.340 0.000 0.000 0.199 299 Q C 0.019 176.037 176.000 0.031 0.000 0.950 299 Q CA 0.496 56.279 55.803 -0.034 0.000 0.863 299 Q CB 0.347 29.014 28.738 -0.118 0.000 0.944 299 Q HN 0.324 nan 8.270 nan 0.000 0.465 300 C N 0.740 120.092 119.300 0.086 0.000 2.500 300 C HA 0.359 4.820 4.460 0.000 0.000 0.367 300 C C 0.787 175.788 174.990 0.018 0.000 1.283 300 C CA -0.766 58.300 59.018 0.080 0.000 2.456 300 C CB 0.975 28.764 27.740 0.081 0.000 2.457 300 C HN 0.461 nan 8.230 nan 0.000 0.632 301 S N 0.638 116.346 115.700 0.014 0.000 2.573 301 S HA 0.261 4.731 4.470 0.000 0.000 0.277 301 S C 1.254 175.846 174.600 -0.013 0.000 1.346 301 S CA 0.328 58.524 58.200 -0.007 0.000 1.034 301 S CB 0.649 63.842 63.200 -0.012 0.000 0.879 301 S HN 0.973 nan 8.310 nan 0.000 0.528 302 G N 2.042 110.830 108.800 -0.019 0.000 2.813 302 G HA2 0.215 4.176 3.960 0.000 0.000 0.209 302 G HA3 0.215 4.176 3.960 0.000 0.000 0.209 302 G C -0.143 174.747 174.900 -0.017 0.000 1.150 302 G CA 0.145 45.231 45.100 -0.022 0.000 0.785 302 G HN 0.592 nan 8.290 nan 0.000 0.535 303 V N 0.729 120.635 119.914 -0.013 0.000 2.444 303 V HA 0.429 4.550 4.120 0.000 0.000 0.294 303 V C 0.169 176.267 176.094 0.007 0.000 1.022 303 V CA -0.850 61.446 62.300 -0.007 0.000 0.850 303 V CB 1.529 33.342 31.823 -0.017 0.000 0.992 303 V HN 0.129 nan 8.190 nan 0.000 0.426 304 T N 4.068 118.638 114.554 0.027 0.000 2.869 304 T HA 0.230 4.580 4.350 0.000 0.000 0.295 304 T C 0.974 175.750 174.700 0.127 0.000 0.987 304 T CA -0.123 62.015 62.100 0.063 0.000 1.109 304 T CB 0.227 69.124 68.868 0.049 0.000 0.932 304 T HN 0.408 nan 8.240 nan 0.000 0.518 305 F N 4.084 124.018 119.950 -0.027 0.000 2.037 305 F HA -0.119 4.408 4.527 0.001 0.000 0.296 305 F C 1.608 177.391 175.800 -0.028 0.000 1.132 305 F CA 2.417 60.402 58.000 -0.026 0.000 1.211 305 F CB -0.799 38.183 39.000 -0.029 0.000 0.951 305 F HN 0.957 nan 8.300 nan 0.000 0.503 306 Q N 0.000 119.942 119.800 0.236 0.000 2.315 306 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 306 Q CA 0.000 55.842 55.803 0.065 0.000 1.022 306 Q CB 0.000 28.791 28.738 0.089 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481