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 3ea7_1_A 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 ILGAAALEDE FTPFDVVRQC DATA SEQUENCE SGVTF 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 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 G N 1.524 110.359 108.800 0.058 0.000 2.803 2 G HA2 0.610 4.568 3.960 -0.003 0.000 0.177 2 G HA3 0.610 4.568 3.960 -0.003 0.000 0.177 2 G C -0.726 174.282 174.900 0.181 0.000 1.629 2 G CA -0.442 44.716 45.100 0.097 0.000 1.077 2 G HN 0.520 nan 8.290 nan 0.000 0.556 3 F N -0.520 119.429 119.950 -0.002 0.000 2.588 3 F HA 0.648 5.173 4.527 -0.003 0.000 0.314 3 F C -0.537 175.305 175.800 0.069 0.000 1.134 3 F CA -0.952 57.040 58.000 -0.013 0.000 0.961 3 F CB 1.938 40.882 39.000 -0.093 0.000 1.239 3 F HN 0.134 nan 8.300 nan 0.000 0.448 4 R N 3.834 124.183 120.500 -0.252 0.000 2.604 4 R HA 0.239 4.578 4.340 -0.003 0.000 0.281 4 R C -1.056 175.260 176.300 0.026 0.000 1.020 4 R CA -1.063 55.023 56.100 -0.023 0.000 0.899 4 R CB 2.449 32.718 30.300 -0.052 0.000 1.205 4 R HN 0.650 nan 8.270 nan 0.000 0.450 5 K N 3.721 124.247 120.400 0.210 0.000 2.165 5 K HA 0.136 4.454 4.320 -0.003 0.000 0.270 5 K C -0.097 176.439 176.600 -0.107 0.000 1.091 5 K CA 0.425 56.731 56.287 0.032 0.000 1.019 5 K CB 0.238 32.633 32.500 -0.175 0.000 1.101 5 K HN 0.378 nan 8.250 nan 0.000 0.397 6 M N 2.633 122.150 119.600 -0.139 0.000 2.233 6 M HA 0.244 4.722 4.480 -0.003 0.000 0.355 6 M C 0.120 176.245 176.300 -0.292 0.000 1.191 6 M CA -0.504 54.685 55.300 -0.185 0.000 1.101 6 M CB 1.676 34.166 32.600 -0.184 0.000 1.592 6 M HN 0.484 nan 8.290 nan 0.000 0.461 7 A N 2.863 125.541 122.820 -0.237 0.000 2.286 7 A HA 0.675 4.993 4.320 -0.003 0.000 0.286 7 A C -0.626 176.790 177.584 -0.281 0.000 1.097 7 A CA -0.512 51.352 52.037 -0.289 0.000 0.821 7 A CB 0.294 19.206 19.000 -0.146 0.000 1.076 7 A HN 0.666 nan 8.150 nan 0.000 0.490 8 F N 0.680 120.534 119.950 -0.160 0.000 2.496 8 F HA 0.314 4.839 4.527 -0.004 0.000 0.344 8 F C -1.654 174.136 175.800 -0.017 0.000 1.155 8 F CA -1.221 56.690 58.000 -0.148 0.000 1.302 8 F CB -0.193 38.663 39.000 -0.241 0.000 1.159 8 F HN 0.301 nan 8.300 nan 0.000 0.595 9 P HA 0.022 nan 4.420 nan 0.000 0.263 9 P C 0.074 177.483 177.300 0.183 0.000 1.195 9 P CA 0.241 63.433 63.100 0.152 0.000 0.762 9 P CB 0.560 32.339 31.700 0.132 0.000 0.799 10 S N 1.261 117.062 115.700 0.168 0.000 2.577 10 S HA 0.091 4.559 4.470 -0.003 0.000 0.219 10 S C 1.985 176.578 174.600 -0.011 0.000 0.962 10 S CA 0.261 58.550 58.200 0.149 0.000 0.921 10 S CB -0.643 62.685 63.200 0.212 0.000 0.789 10 S HN 0.457 nan 8.310 nan 0.000 0.497 11 G N 3.199 112.005 108.800 0.009 0.000 2.529 11 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.219 11 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.219 11 G C 1.487 176.355 174.900 -0.053 0.000 1.177 11 G CA 0.935 46.030 45.100 -0.008 0.000 0.773 11 G HN 0.574 nan 8.290 nan 0.000 0.573 12 K N -0.088 120.255 120.400 -0.094 0.000 2.209 12 K HA 0.028 4.346 4.320 -0.003 0.000 0.204 12 K C 2.514 179.026 176.600 -0.146 0.000 1.048 12 K CA 0.911 57.130 56.287 -0.113 0.000 0.940 12 K CB -0.156 32.265 32.500 -0.132 0.000 0.729 12 K HN 0.292 nan 8.250 nan 0.000 0.451 13 V N 1.646 121.406 119.914 -0.255 0.000 2.446 13 V HA -0.153 3.965 4.120 -0.003 0.000 0.244 13 V C 1.873 177.913 176.094 -0.090 0.000 1.039 13 V CA 1.415 63.572 62.300 -0.238 0.000 1.045 13 V CB -0.334 31.105 31.823 -0.640 0.000 0.681 13 V HN 0.289 nan 8.190 nan 0.000 0.459 14 E N 0.755 120.913 120.200 -0.070 0.000 2.147 14 E HA -0.236 4.112 4.350 -0.003 0.000 0.199 14 E C 2.216 178.821 176.600 0.007 0.000 1.005 14 E CA 1.444 57.840 56.400 -0.007 0.000 0.810 14 E CB -0.505 29.202 29.700 0.012 0.000 0.736 14 E HN 0.643 nan 8.360 nan 0.000 0.460 15 G N 0.107 108.900 108.800 -0.013 0.000 2.498 15 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.219 15 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.219 15 G C 1.242 176.140 174.900 -0.004 0.000 1.119 15 G CA 0.776 45.869 45.100 -0.012 0.000 0.766 15 G HN 0.311 nan 8.290 nan 0.000 0.552 16 C N 0.789 120.092 119.300 0.004 0.000 2.974 16 C HA 0.465 4.923 4.460 -0.003 0.000 0.282 16 C C 0.433 175.472 174.990 0.083 0.000 1.292 16 C CA -0.929 58.107 59.018 0.029 0.000 1.710 16 C CB -0.926 26.796 27.740 -0.029 0.000 2.036 16 C HN 0.213 nan 8.230 nan 0.000 0.629 17 M N 2.541 122.183 119.600 0.070 0.000 2.108 17 M HA 0.442 4.920 4.480 -0.003 0.000 0.354 17 M C -0.007 176.337 176.300 0.073 0.000 1.229 17 M CA 0.087 55.417 55.300 0.049 0.000 1.081 17 M CB 0.488 33.105 32.600 0.028 0.000 1.606 17 M HN 0.215 nan 8.290 nan 0.000 0.467 18 V N 1.633 121.568 119.914 0.036 0.000 3.181 18 V HA 0.704 4.822 4.120 -0.003 0.000 0.314 18 V C -0.740 175.327 176.094 -0.045 0.000 1.173 18 V CA -1.045 61.250 62.300 -0.009 0.000 1.052 18 V CB 1.923 33.693 31.823 -0.088 0.000 1.123 18 V HN 0.831 nan 8.190 nan 0.000 0.454 19 Q N 0.117 119.878 119.800 -0.064 0.000 2.312 19 Q HA 0.741 5.079 4.340 -0.003 0.000 0.263 19 Q C -1.870 174.083 176.000 -0.078 0.000 0.995 19 Q CA -0.594 55.178 55.803 -0.052 0.000 0.853 19 Q CB 2.143 30.867 28.738 -0.024 0.000 1.300 19 Q HN 0.752 nan 8.270 nan 0.000 0.448 20 V N 3.515 123.390 119.914 -0.066 0.000 2.483 20 V HA 0.501 4.619 4.120 -0.003 0.000 0.297 20 V C -0.770 175.319 176.094 -0.010 0.000 1.027 20 V CA -0.480 61.782 62.300 -0.064 0.000 0.855 20 V CB 2.042 33.797 31.823 -0.115 0.000 0.995 20 V HN 0.892 nan 8.190 nan 0.000 0.424 21 T N 3.406 117.977 114.554 0.028 0.000 2.861 21 T HA 0.379 4.727 4.350 -0.003 0.000 0.287 21 T C -0.951 173.798 174.700 0.081 0.000 1.003 21 T CA -0.362 61.766 62.100 0.046 0.000 0.977 21 T CB 1.513 70.396 68.868 0.024 0.000 0.996 21 T HN 0.687 nan 8.240 nan 0.000 0.448 22 C N 3.887 123.231 119.300 0.073 0.000 2.534 22 C HA 0.708 5.166 4.460 -0.003 0.000 0.309 22 C C 1.363 176.351 174.990 -0.003 0.000 1.072 22 C CA 0.817 59.854 59.018 0.032 0.000 1.441 22 C CB -1.435 26.371 27.740 0.109 0.000 1.906 22 C HN 1.255 nan 8.230 nan 0.000 0.429 23 G N 5.012 113.793 108.800 -0.032 0.000 2.595 23 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.297 23 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.297 23 G C 1.007 175.908 174.900 0.001 0.000 1.181 23 G CA 1.295 46.382 45.100 -0.022 0.000 0.963 23 G HN 1.408 nan 8.290 nan 0.000 0.541 24 T N -1.912 112.650 114.554 0.014 0.000 3.040 24 T HA 0.442 4.791 4.350 -0.003 0.000 0.250 24 T C 0.927 175.651 174.700 0.040 0.000 1.058 24 T CA 1.448 63.562 62.100 0.023 0.000 0.988 24 T CB 0.339 69.221 68.868 0.023 0.000 0.993 24 T HN 0.715 nan 8.240 nan 0.000 0.519 25 T N 3.339 117.922 114.554 0.049 0.000 2.728 25 T HA 0.476 4.824 4.350 -0.003 0.000 0.296 25 T C -0.545 174.192 174.700 0.061 0.000 0.940 25 T CA -0.155 61.987 62.100 0.070 0.000 1.013 25 T CB 0.925 69.850 68.868 0.095 0.000 0.912 25 T HN 0.218 nan 8.240 nan 0.000 0.484 26 T N 5.368 119.959 114.554 0.062 0.000 2.841 26 T HA 0.662 5.011 4.350 -0.003 0.000 0.285 26 T C -0.542 174.188 174.700 0.049 0.000 0.991 26 T CA -0.731 61.398 62.100 0.048 0.000 0.966 26 T CB 0.891 69.788 68.868 0.050 0.000 0.962 26 T HN 0.461 nan 8.240 nan 0.000 0.438 27 L N 1.009 122.237 121.223 0.009 0.000 2.441 27 L HA 0.773 5.111 4.340 -0.003 0.000 0.240 27 L C -0.895 175.940 176.870 -0.058 0.000 1.145 27 L CA -1.132 53.697 54.840 -0.018 0.000 1.025 27 L CB 0.536 42.559 42.059 -0.060 0.000 1.585 27 L HN 0.261 nan 8.230 nan 0.000 0.410 28 N N -0.324 118.315 118.700 -0.102 0.000 2.456 28 N HA 0.703 5.441 4.740 -0.003 0.000 0.296 28 N C -0.681 174.745 175.510 -0.139 0.000 1.102 28 N CA 0.017 53.003 53.050 -0.107 0.000 0.924 28 N CB 1.940 40.360 38.487 -0.112 0.000 1.186 28 N HN 0.993 nan 8.380 nan 0.000 0.492 29 G N 0.276 109.006 108.800 -0.116 0.000 2.519 29 G HA2 0.517 4.475 3.960 -0.003 0.000 0.307 29 G HA3 0.517 4.475 3.960 -0.003 0.000 0.307 29 G C -1.125 173.726 174.900 -0.082 0.000 1.266 29 G CA -0.525 44.499 45.100 -0.126 0.000 0.970 29 G HN 0.390 nan 8.290 nan 0.000 0.481 30 L N 1.763 122.944 121.223 -0.070 0.000 2.262 30 L HA 0.391 4.729 4.340 -0.003 0.000 0.288 30 L C -1.159 175.770 176.870 0.098 0.000 1.035 30 L CA -0.869 53.934 54.840 -0.062 0.000 0.820 30 L CB 1.083 43.005 42.059 -0.227 0.000 1.204 30 L HN 0.630 nan 8.230 nan 0.000 0.424 31 W N 8.104 129.331 121.300 -0.122 0.000 2.288 31 W HA 0.462 5.120 4.660 -0.003 0.000 0.325 31 W C -1.565 174.898 176.519 -0.094 0.000 1.019 31 W CA -1.128 56.158 57.345 -0.098 0.000 1.403 31 W CB 0.456 29.865 29.460 -0.085 0.000 1.226 31 W HN 0.253 nan 8.180 nan 0.000 0.391 32 L N 7.988 129.256 121.223 0.076 0.000 2.319 32 L HA 0.255 4.593 4.340 -0.003 0.000 0.281 32 L C 0.542 177.391 176.870 -0.035 0.000 1.005 32 L CA -0.762 54.003 54.840 -0.124 0.000 0.828 32 L CB 1.420 43.318 42.059 -0.267 0.000 1.227 32 L HN 0.352 nan 8.230 nan 0.000 0.415 33 D N 1.899 122.205 120.400 -0.156 0.000 3.608 33 D HA -0.287 4.351 4.640 -0.003 0.000 0.152 33 D C 0.601 176.930 176.300 0.048 0.000 0.971 33 D CA 2.084 56.038 54.000 -0.077 0.000 1.072 33 D CB -0.204 40.615 40.800 0.033 0.000 0.507 33 D HN 0.925 nan 8.370 nan 0.000 0.520 34 D N 0.594 121.065 120.400 0.118 0.000 2.358 34 D HA 0.073 4.711 4.640 -0.003 0.000 0.224 34 D C -0.296 176.078 176.300 0.124 0.000 1.123 34 D CA 0.235 54.346 54.000 0.185 0.000 0.833 34 D CB -0.268 40.592 40.800 0.100 0.000 0.946 34 D HN 0.173 nan 8.370 nan 0.000 0.505 35 T N -0.304 114.316 114.554 0.111 0.000 2.841 35 T HA 0.490 4.838 4.350 -0.003 0.000 0.283 35 T C -0.360 174.277 174.700 -0.106 0.000 1.000 35 T CA -0.670 61.365 62.100 -0.109 0.000 0.977 35 T CB 2.558 71.260 68.868 -0.277 0.000 0.979 35 T HN -0.137 nan 8.240 nan 0.000 0.446 36 V N 3.360 123.092 119.914 -0.304 0.000 2.448 36 V HA 0.444 4.562 4.120 -0.003 0.000 0.295 36 V C -1.208 174.617 176.094 -0.449 0.000 1.025 36 V CA -0.917 61.222 62.300 -0.268 0.000 0.859 36 V CB 0.802 32.456 31.823 -0.282 0.000 0.988 36 V HN 0.812 nan 8.190 nan 0.000 0.431 37 Y N 3.694 123.903 120.300 -0.152 0.000 2.361 37 Y HA 0.718 5.265 4.550 -0.006 0.000 0.332 37 Y C 0.509 176.258 175.900 -0.253 0.000 1.101 37 Y CA -0.475 57.502 58.100 -0.205 0.000 1.137 37 Y CB 1.767 40.085 38.460 -0.236 0.000 1.207 37 Y HN 0.905 nan 8.280 nan 0.000 0.463 38 C N 1.063 120.279 119.300 -0.139 0.000 3.295 38 C HA 0.665 5.123 4.460 -0.003 0.000 0.341 38 C C -3.126 171.683 174.990 -0.302 0.000 1.418 38 C CA -2.552 56.320 59.018 -0.242 0.000 1.240 38 C CB 1.509 29.101 27.740 -0.248 0.000 1.562 38 C HN 0.526 nan 8.230 nan 0.000 0.457 39 P HA 0.305 nan 4.420 nan 0.000 0.276 39 P C 0.666 177.742 177.300 -0.372 0.000 1.230 39 P CA -0.110 62.678 63.100 -0.521 0.000 0.776 39 P CB 0.485 31.615 31.700 -0.949 0.000 0.888 40 R N 4.089 124.445 120.500 -0.239 0.000 2.189 40 R HA -0.154 4.184 4.340 -0.003 0.000 0.223 40 R C 1.591 177.841 176.300 -0.083 0.000 1.092 40 R CA 1.232 57.204 56.100 -0.214 0.000 0.989 40 R CB -1.014 29.085 30.300 -0.334 0.000 0.876 40 R HN 0.622 nan 8.270 nan 0.000 0.457 41 H N 0.299 119.372 119.070 0.004 0.000 2.567 41 H HA 0.018 4.587 4.556 0.022 0.000 0.276 41 H C 1.483 176.917 175.328 0.177 0.000 1.016 41 H CA 0.672 56.878 56.048 0.262 0.000 1.186 41 H CB 0.096 30.032 29.762 0.290 0.000 1.351 41 H HN 0.164 nan 8.280 nan 0.000 0.605 42 V N 2.308 122.210 119.914 -0.020 0.000 2.913 42 V HA -0.147 3.971 4.120 -0.003 0.000 0.260 42 V C 2.022 178.215 176.094 0.166 0.000 1.098 42 V CA 1.270 63.594 62.300 0.041 0.000 1.121 42 V CB -0.643 31.151 31.823 -0.048 0.000 0.714 42 V HN 0.645 nan 8.190 nan 0.000 0.487 43 I N -2.526 118.180 120.570 0.227 0.000 3.858 43 I HA 0.294 4.462 4.170 -0.003 0.000 0.325 43 I C 0.419 176.651 176.117 0.191 0.000 1.403 43 I CA -0.395 61.038 61.300 0.221 0.000 1.169 43 I CB -0.754 37.407 38.000 0.268 0.000 1.077 43 I HN 0.131 nan 8.210 nan 0.000 0.403 44 C N -0.070 119.358 119.300 0.213 0.000 2.668 44 C HA 0.836 5.294 4.460 -0.003 0.000 0.355 44 C C 0.333 175.390 174.990 0.110 0.000 1.277 44 C CA -0.261 58.850 59.018 0.154 0.000 1.787 44 C CB 1.824 29.681 27.740 0.195 0.000 2.233 44 C HN 0.549 nan 8.230 nan 0.000 0.495 45 T N -0.192 114.400 114.554 0.063 0.000 3.933 45 T HA 0.503 4.851 4.350 -0.003 0.000 0.379 45 T C 0.146 174.859 174.700 0.022 0.000 1.232 45 T CA 1.021 63.148 62.100 0.045 0.000 1.122 45 T CB 0.533 69.423 68.868 0.036 0.000 1.239 45 T HN 2.138 nan 8.240 nan 0.000 0.475 46 A N 4.718 127.550 122.820 0.019 0.000 5.121 46 A HA -0.304 4.014 4.320 -0.003 0.000 0.365 46 A C 1.863 179.445 177.584 -0.003 0.000 1.564 46 A CA 2.541 54.582 52.037 0.008 0.000 0.686 46 A CB -1.956 17.049 19.000 0.008 0.000 1.542 46 A HN 0.878 nan 8.150 nan 0.000 0.421 47 E N -0.012 120.184 120.200 -0.006 0.000 2.136 47 E HA -0.274 4.074 4.350 -0.003 0.000 0.208 47 E C 1.554 178.137 176.600 -0.028 0.000 1.035 47 E CA 1.935 58.326 56.400 -0.015 0.000 0.838 47 E CB -0.776 28.916 29.700 -0.014 0.000 0.748 47 E HN 0.744 nan 8.360 nan 0.000 0.459 48 D N -0.049 120.334 120.400 -0.029 0.000 2.126 48 D HA -0.182 4.457 4.640 -0.003 0.000 0.190 48 D C 1.895 178.145 176.300 -0.083 0.000 1.001 48 D CA 1.047 55.012 54.000 -0.058 0.000 0.841 48 D CB -0.284 40.494 40.800 -0.037 0.000 0.949 48 D HN 0.139 nan 8.370 nan 0.000 0.446 49 M N 0.084 119.656 119.600 -0.047 0.000 2.195 49 M HA -0.106 4.372 4.480 -0.003 0.000 0.260 49 M C 0.569 176.840 176.300 -0.048 0.000 1.066 49 M CA 0.726 56.000 55.300 -0.043 0.000 1.089 49 M CB -0.912 31.672 32.600 -0.028 0.000 1.377 49 M HN 0.027 nan 8.290 nan 0.000 0.411 50 L N 1.630 122.827 121.223 -0.043 0.000 2.454 50 L HA 0.245 4.583 4.340 -0.003 0.000 0.284 50 L C 0.828 177.668 176.870 -0.051 0.000 1.139 50 L CA 0.060 54.878 54.840 -0.037 0.000 0.911 50 L CB -1.692 40.351 42.059 -0.026 0.000 1.262 50 L HN 0.588 nan 8.230 nan 0.000 0.453 51 N N 2.391 121.059 118.700 -0.053 0.000 2.610 51 N HA -0.116 4.622 4.740 -0.003 0.000 0.271 51 N C -2.630 172.815 175.510 -0.108 0.000 1.146 51 N CA -0.060 52.952 53.050 -0.062 0.000 0.711 51 N CB -1.953 36.509 38.487 -0.041 0.000 0.883 51 N HN 0.461 nan 8.380 nan 0.000 0.548 52 P HA 0.381 nan 4.420 nan 0.000 0.288 52 P C -0.645 176.479 177.300 -0.294 0.000 1.267 52 P CA -0.620 62.278 63.100 -0.336 0.000 0.815 52 P CB 0.951 32.220 31.700 -0.719 0.000 0.989 53 N N 2.323 120.903 118.700 -0.199 0.000 2.767 53 N HA 0.086 4.824 4.740 -0.003 0.000 0.238 53 N C 0.525 176.008 175.510 -0.045 0.000 1.083 53 N CA -0.168 52.831 53.050 -0.085 0.000 0.964 53 N CB -0.062 38.406 38.487 -0.033 0.000 1.252 53 N HN 0.346 nan 8.380 nan 0.000 0.512 54 Y N 1.047 121.375 120.300 0.048 0.000 2.193 54 Y HA -0.251 4.290 4.550 -0.015 0.000 0.285 54 Y C 2.155 178.089 175.900 0.057 0.000 1.166 54 Y CA 1.161 59.298 58.100 0.061 0.000 1.181 54 Y CB 0.283 38.784 38.460 0.069 0.000 0.976 54 Y HN 0.469 nan 8.280 nan 0.000 0.520 55 E N 0.456 120.767 120.200 0.186 0.000 2.110 55 E HA -0.228 4.120 4.350 -0.003 0.000 0.193 55 E C 1.606 178.261 176.600 0.092 0.000 0.988 55 E CA 1.688 58.160 56.400 0.119 0.000 0.804 55 E CB -0.235 29.514 29.700 0.082 0.000 0.745 55 E HN 0.524 nan 8.360 nan 0.000 0.458 56 D N -1.129 119.312 120.400 0.070 0.000 2.249 56 D HA -0.047 4.591 4.640 -0.003 0.000 0.205 56 D C 1.850 178.182 176.300 0.054 0.000 0.962 56 D CA 0.527 54.556 54.000 0.048 0.000 0.860 56 D CB -0.028 40.786 40.800 0.024 0.000 0.955 56 D HN 0.223 nan 8.370 nan 0.000 0.505 57 L N -0.166 121.096 121.223 0.065 0.000 2.109 57 L HA -0.037 4.301 4.340 -0.003 0.000 0.207 57 L C 2.125 179.064 176.870 0.116 0.000 1.086 57 L CA 0.381 55.265 54.840 0.074 0.000 0.760 57 L CB -0.187 41.916 42.059 0.074 0.000 0.910 57 L HN 0.208 nan 8.230 nan 0.000 0.437 58 L N -0.308 121.010 121.223 0.159 0.000 2.156 58 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 58 L C 2.175 179.155 176.870 0.183 0.000 1.095 58 L CA 1.564 56.527 54.840 0.205 0.000 0.770 58 L CB -0.284 41.900 42.059 0.209 0.000 0.914 58 L HN 0.119 nan 8.230 nan 0.000 0.439 59 I N -0.576 120.067 120.570 0.122 0.000 2.286 59 I HA -0.276 3.892 4.170 -0.003 0.000 0.248 59 I C 1.848 178.017 176.117 0.087 0.000 1.115 59 I CA 1.003 62.362 61.300 0.098 0.000 1.392 59 I CB -0.216 37.821 38.000 0.062 0.000 1.065 59 I HN 0.218 nan 8.210 nan 0.000 0.418 60 R N 0.781 121.320 120.500 0.065 0.000 2.328 60 R HA 0.039 4.377 4.340 -0.003 0.000 0.206 60 R C -0.190 176.115 176.300 0.007 0.000 0.990 60 R CA 0.331 56.449 56.100 0.031 0.000 1.085 60 R CB -0.064 30.244 30.300 0.014 0.000 0.998 60 R HN 0.091 nan 8.270 nan 0.000 0.484 61 K N 0.993 121.417 120.400 0.039 0.000 2.221 61 K HA 0.315 4.633 4.320 -0.003 0.000 0.258 61 K C -0.202 176.365 176.600 -0.054 0.000 0.944 61 K CA -0.352 55.892 56.287 -0.071 0.000 0.823 61 K CB 2.162 34.617 32.500 -0.075 0.000 1.113 61 K HN -0.103 nan 8.250 nan 0.000 0.431 62 S N 1.200 116.798 115.700 -0.170 0.000 2.730 62 S HA 0.278 4.746 4.470 -0.003 0.000 0.284 62 S C 1.095 175.519 174.600 -0.293 0.000 1.153 62 S CA -0.835 57.310 58.200 -0.091 0.000 0.995 62 S CB 0.790 64.025 63.200 0.059 0.000 1.058 62 S HN 0.436 nan 8.310 nan 0.000 0.552 63 N N 1.136 119.720 118.700 -0.192 0.000 2.223 63 N HA -0.104 4.634 4.740 -0.003 0.000 0.185 63 N C 1.236 176.603 175.510 -0.240 0.000 1.016 63 N CA 1.078 53.991 53.050 -0.227 0.000 0.863 63 N CB -0.420 37.936 38.487 -0.218 0.000 0.983 63 N HN 0.614 nan 8.380 nan 0.000 0.429 64 H N -0.759 118.238 119.070 -0.122 0.000 2.556 64 H HA 0.183 4.737 4.556 -0.004 0.000 0.268 64 H C 1.206 176.402 175.328 -0.220 0.000 0.996 64 H CA 0.288 56.263 56.048 -0.121 0.000 1.157 64 H CB 0.193 29.899 29.762 -0.093 0.000 1.355 64 H HN 0.124 nan 8.280 nan 0.000 0.597 65 S N 0.454 115.958 115.700 -0.327 0.000 2.515 65 S HA 0.002 4.470 4.470 -0.003 0.000 0.231 65 S C 0.152 174.317 174.600 -0.725 0.000 0.987 65 S CA 0.548 58.392 58.200 -0.593 0.000 0.936 65 S CB -0.110 62.567 63.200 -0.873 0.000 0.766 65 S HN 0.127 nan 8.310 nan 0.000 0.528 66 F N 0.911 120.795 119.950 -0.111 0.000 2.508 66 F HA 0.635 5.157 4.527 -0.008 0.000 0.325 66 F C -0.372 175.366 175.800 -0.103 0.000 1.090 66 F CA -1.528 56.404 58.000 -0.113 0.000 0.945 66 F CB 1.133 40.043 39.000 -0.149 0.000 1.156 66 F HN -0.137 nan 8.300 nan 0.000 0.463 67 L N 3.879 125.154 121.223 0.088 0.000 2.333 67 L HA 0.819 5.158 4.340 -0.003 0.000 0.280 67 L C -1.370 175.486 176.870 -0.024 0.000 1.004 67 L CA -0.822 54.024 54.840 0.011 0.000 0.820 67 L CB 1.606 43.663 42.059 -0.004 0.000 1.247 67 L HN 0.385 nan 8.230 nan 0.000 0.416 68 V N 5.159 125.023 119.914 -0.083 0.000 2.444 68 V HA 0.523 4.641 4.120 -0.003 0.000 0.294 68 V C -0.492 175.500 176.094 -0.171 0.000 1.022 68 V CA -0.453 61.754 62.300 -0.155 0.000 0.850 68 V CB 1.523 33.197 31.823 -0.247 0.000 0.992 68 V HN 0.818 nan 8.190 nan 0.000 0.426 69 Q N 2.901 122.614 119.800 -0.145 0.000 2.339 69 Q HA 0.708 5.046 4.340 -0.003 0.000 0.268 69 Q C -0.372 175.562 176.000 -0.110 0.000 1.027 69 Q CA -0.328 55.407 55.803 -0.114 0.000 0.759 69 Q CB 1.923 30.627 28.738 -0.056 0.000 1.244 69 Q HN 0.947 nan 8.270 nan 0.000 0.464 70 A N 3.018 125.759 122.820 -0.133 0.000 2.316 70 A HA 0.698 5.016 4.320 -0.003 0.000 0.311 70 A C 0.905 178.506 177.584 0.030 0.000 1.339 70 A CA 0.490 52.508 52.037 -0.031 0.000 0.960 70 A CB -0.213 18.780 19.000 -0.012 0.000 1.152 70 A HN 0.972 nan 8.150 nan 0.000 0.547 71 G N 3.341 112.167 108.800 0.044 0.000 2.596 71 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.304 71 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.304 71 G C 0.576 175.490 174.900 0.023 0.000 1.189 71 G CA 0.857 45.982 45.100 0.042 0.000 0.986 71 G HN 1.539 nan 8.290 nan 0.000 0.548 72 N N 0.279 118.993 118.700 0.023 0.000 2.205 72 N HA 0.311 5.049 4.740 -0.003 0.000 0.201 72 N C 0.350 175.864 175.510 0.005 0.000 1.128 72 N CA 0.823 53.882 53.050 0.014 0.000 0.867 72 N CB 0.363 38.861 38.487 0.018 0.000 0.996 72 N HN 0.744 nan 8.380 nan 0.000 0.503 73 V N 0.930 120.847 119.914 0.005 0.000 2.481 73 V HA 0.264 4.383 4.120 -0.003 0.000 0.286 73 V C 0.313 176.381 176.094 -0.044 0.000 1.042 73 V CA -0.998 61.298 62.300 -0.006 0.000 0.928 73 V CB 1.418 33.251 31.823 0.016 0.000 0.986 73 V HN 0.242 nan 8.190 nan 0.000 0.462 74 Q N 3.734 123.504 119.800 -0.049 0.000 2.261 74 Q HA 0.545 4.883 4.340 -0.003 0.000 0.252 74 Q C -1.335 174.596 176.000 -0.114 0.000 0.915 74 Q CA -0.523 55.233 55.803 -0.078 0.000 0.915 74 Q CB 1.229 29.936 28.738 -0.052 0.000 1.204 74 Q HN 0.741 nan 8.270 nan 0.000 0.421 75 L N 4.219 125.330 121.223 -0.186 0.000 2.275 75 L HA 0.453 4.792 4.340 -0.003 0.000 0.288 75 L C 0.174 176.941 176.870 -0.172 0.000 1.046 75 L CA -0.534 54.162 54.840 -0.240 0.000 0.805 75 L CB 1.267 43.040 42.059 -0.476 0.000 1.193 75 L HN 0.647 nan 8.230 nan 0.000 0.426 76 R N 3.283 123.710 120.500 -0.122 0.000 2.288 76 R HA 0.238 4.576 4.340 -0.003 0.000 0.330 76 R C -0.612 175.622 176.300 -0.111 0.000 1.069 76 R CA -0.354 55.689 56.100 -0.095 0.000 0.941 76 R CB 1.023 31.287 30.300 -0.060 0.000 0.998 76 R HN 0.462 nan 8.270 nan 0.000 0.452 77 V N 7.835 127.679 119.914 -0.117 0.000 2.488 77 V HA 0.184 4.302 4.120 -0.003 0.000 0.277 77 V C 0.806 176.838 176.094 -0.104 0.000 1.046 77 V CA 0.004 62.237 62.300 -0.111 0.000 0.986 77 V CB 0.866 32.637 31.823 -0.087 0.000 0.989 77 V HN 0.891 nan 8.190 nan 0.000 0.475 78 I N 3.969 124.497 120.570 -0.071 0.000 4.240 78 I HA 0.699 4.867 4.170 -0.003 0.000 0.331 78 I C 0.560 176.676 176.117 -0.003 0.000 1.381 78 I CA 0.162 61.432 61.300 -0.050 0.000 1.136 78 I CB 0.500 38.478 38.000 -0.036 0.000 1.137 78 I HN 0.721 nan 8.210 nan 0.000 0.411 79 G N 2.181 110.993 108.800 0.021 0.000 2.732 79 G HA2 0.559 4.517 3.960 -0.003 0.000 0.296 79 G HA3 0.559 4.517 3.960 -0.003 0.000 0.296 79 G C -1.759 173.210 174.900 0.115 0.000 1.448 79 G CA -0.361 44.784 45.100 0.076 0.000 0.911 79 G HN 0.452 nan 8.290 nan 0.000 0.528 80 H N -1.003 118.034 119.070 -0.055 0.000 2.954 80 H HA 0.837 5.389 4.556 -0.005 0.000 0.361 80 H C -0.737 174.556 175.328 -0.057 0.000 1.122 80 H CA -0.600 55.391 56.048 -0.096 0.000 1.217 80 H CB 1.471 31.190 29.762 -0.072 0.000 1.776 80 H HN 0.947 nan 8.280 nan 0.000 0.533 81 S N 3.011 118.624 115.700 -0.145 0.000 2.685 81 S HA 0.615 5.084 4.470 -0.003 0.000 0.282 81 S C -0.614 173.932 174.600 -0.090 0.000 1.159 81 S CA -1.131 56.977 58.200 -0.153 0.000 0.833 81 S CB 2.605 65.734 63.200 -0.118 0.000 1.151 81 S HN 0.665 nan 8.310 nan 0.000 0.485 82 M N 1.517 121.078 119.600 -0.064 0.000 2.294 82 M HA 0.435 4.913 4.480 -0.003 0.000 0.335 82 M C -1.215 175.062 176.300 -0.038 0.000 1.079 82 M CA -0.290 54.981 55.300 -0.047 0.000 0.982 82 M CB 1.861 34.446 32.600 -0.024 0.000 1.651 82 M HN 0.893 nan 8.290 nan 0.000 0.437 83 Q N 4.999 124.778 119.800 -0.035 0.000 2.363 83 Q HA 0.286 4.624 4.340 -0.003 0.000 0.265 83 Q C -0.385 175.589 176.000 -0.043 0.000 1.032 83 Q CA -0.434 55.357 55.803 -0.020 0.000 0.746 83 Q CB 0.802 29.550 28.738 0.016 0.000 1.237 83 Q HN 0.970 nan 8.270 nan 0.000 0.475 84 N N 1.513 120.188 118.700 -0.042 0.000 1.241 84 N HA -0.314 4.425 4.740 -0.003 0.000 0.135 84 N C 0.418 175.875 175.510 -0.089 0.000 0.723 84 N CA 1.914 54.931 53.050 -0.055 0.000 0.950 84 N CB -1.243 37.202 38.487 -0.069 0.000 1.215 84 N HN 0.714 nan 8.380 nan 0.000 0.520 85 C N 1.598 120.823 119.300 -0.125 0.000 2.626 85 C HA 0.305 4.763 4.460 -0.003 0.000 0.266 85 C C 1.117 176.028 174.990 -0.132 0.000 1.317 85 C CA -0.361 58.556 59.018 -0.170 0.000 1.716 85 C CB -1.382 26.207 27.740 -0.252 0.000 1.819 85 C HN 0.174 nan 8.230 nan 0.000 0.578 86 L N 0.562 121.718 121.223 -0.111 0.000 2.343 86 L HA 0.462 4.800 4.340 -0.003 0.000 0.275 86 L C -0.054 176.752 176.870 -0.107 0.000 1.056 86 L CA -0.309 54.474 54.840 -0.095 0.000 0.804 86 L CB 0.808 42.831 42.059 -0.059 0.000 1.203 86 L HN 0.061 nan 8.230 nan 0.000 0.440 87 L N 2.626 123.763 121.223 -0.143 0.000 2.307 87 L HA 0.445 4.784 4.340 -0.003 0.000 0.282 87 L C -0.371 176.382 176.870 -0.196 0.000 1.051 87 L CA -0.507 54.231 54.840 -0.170 0.000 0.804 87 L CB 1.091 43.009 42.059 -0.237 0.000 1.197 87 L HN 0.646 nan 8.230 nan 0.000 0.431 88 R N 5.551 125.932 120.500 -0.198 0.000 2.295 88 R HA 0.551 4.889 4.340 -0.003 0.000 0.324 88 R C -1.226 174.901 176.300 -0.288 0.000 0.968 88 R CA -0.553 55.376 56.100 -0.286 0.000 0.837 88 R CB 1.417 31.588 30.300 -0.215 0.000 1.133 88 R HN 0.528 nan 8.270 nan 0.000 0.450 89 L N 3.001 124.011 121.223 -0.354 0.000 2.307 89 L HA 0.455 4.794 4.340 -0.003 0.000 0.284 89 L C -0.079 176.652 176.870 -0.233 0.000 1.023 89 L CA -0.827 53.833 54.840 -0.299 0.000 0.810 89 L CB 1.650 43.485 42.059 -0.374 0.000 1.231 89 L HN 0.423 nan 8.230 nan 0.000 0.423 90 K N 3.460 123.772 120.400 -0.147 0.000 2.234 90 K HA 0.516 4.835 4.320 -0.003 0.000 0.277 90 K C -0.641 175.905 176.600 -0.089 0.000 1.038 90 K CA -0.577 55.651 56.287 -0.099 0.000 0.888 90 K CB 1.213 33.678 32.500 -0.058 0.000 1.091 90 K HN 0.463 nan 8.250 nan 0.000 0.467 91 V N 0.959 120.830 119.914 -0.072 0.000 2.850 91 V HA 0.355 4.473 4.120 -0.003 0.000 0.315 91 V C 0.494 176.587 176.094 -0.002 0.000 1.064 91 V CA -0.583 61.669 62.300 -0.080 0.000 0.979 91 V CB 1.661 33.379 31.823 -0.175 0.000 1.039 91 V HN 0.924 nan 8.190 nan 0.000 0.452 92 D N 0.004 120.399 120.400 -0.009 0.000 2.349 92 D HA 0.051 4.689 4.640 -0.003 0.000 0.224 92 D C 0.478 176.820 176.300 0.070 0.000 1.029 92 D CA 0.290 54.303 54.000 0.022 0.000 0.879 92 D CB -0.060 40.742 40.800 0.003 0.000 0.906 92 D HN 0.612 nan 8.370 nan 0.000 0.528 93 T N -0.124 114.513 114.554 0.139 0.000 2.879 93 T HA 0.300 4.649 4.350 -0.003 0.000 0.290 93 T C -0.916 173.999 174.700 0.357 0.000 0.993 93 T CA -0.728 61.512 62.100 0.232 0.000 0.975 93 T CB 1.751 70.794 68.868 0.292 0.000 0.981 93 T HN -0.029 nan 8.240 nan 0.000 0.439 94 S N 3.393 119.197 115.700 0.173 0.000 2.481 94 S HA 0.135 4.603 4.470 -0.003 0.000 0.276 94 S C 0.481 174.984 174.600 -0.163 0.000 1.247 94 S CA -0.659 57.575 58.200 0.056 0.000 1.053 94 S CB -0.169 63.032 63.200 0.002 0.000 0.925 94 S HN 0.636 nan 8.310 nan 0.000 0.491 95 N N 5.902 124.222 118.700 -0.634 0.000 2.315 95 N HA 0.051 4.789 4.740 -0.003 0.000 0.270 95 N C -1.913 173.224 175.510 -0.621 0.000 1.329 95 N CA -1.372 50.855 53.050 -1.371 0.000 0.860 95 N CB 0.905 38.216 38.487 -1.960 0.000 1.095 95 N HN 0.371 nan 8.380 nan 0.000 0.487 96 P HA -0.014 nan 4.420 nan 0.000 0.237 96 P C 0.015 177.200 177.300 -0.193 0.000 1.178 96 P CA 1.123 64.093 63.100 -0.217 0.000 0.766 96 P CB 0.270 31.894 31.700 -0.127 0.000 0.876 97 K N -1.607 118.634 120.400 -0.265 0.000 2.387 97 K HA 0.150 4.468 4.320 -0.003 0.000 0.203 97 K C 0.056 176.558 176.600 -0.163 0.000 1.030 97 K CA 0.026 56.209 56.287 -0.174 0.000 1.099 97 K CB 0.158 32.570 32.500 -0.147 0.000 0.863 97 K HN 0.002 nan 8.250 nan 0.000 0.529 98 T N 4.823 119.252 114.554 -0.209 0.000 2.800 98 T HA 0.003 4.351 4.350 -0.003 0.000 0.283 98 T C -1.973 172.710 174.700 -0.029 0.000 0.999 98 T CA -0.448 61.572 62.100 -0.132 0.000 1.176 98 T CB 0.262 69.064 68.868 -0.109 0.000 0.973 98 T HN 0.169 nan 8.240 nan 0.000 0.519 99 P HA 0.382 nan 4.420 nan 0.000 0.283 99 P C -0.562 176.836 177.300 0.162 0.000 1.271 99 P CA -1.012 62.123 63.100 0.058 0.000 0.841 99 P CB 0.894 32.605 31.700 0.019 0.000 1.122 100 K N 1.716 122.171 120.400 0.091 0.000 2.472 100 K HA 0.085 4.403 4.320 -0.003 0.000 0.280 100 K C -0.509 176.163 176.600 0.120 0.000 1.028 100 K CA 0.670 56.996 56.287 0.064 0.000 1.045 100 K CB -0.826 31.683 32.500 0.016 0.000 0.902 100 K HN 0.545 nan 8.250 nan 0.000 0.478 101 Y N 0.507 120.783 120.300 -0.040 0.000 2.840 101 Y HA 0.633 5.181 4.550 -0.003 0.000 0.324 101 Y C -1.538 174.329 175.900 -0.056 0.000 1.378 101 Y CA -1.316 56.762 58.100 -0.037 0.000 1.077 101 Y CB 1.194 39.705 38.460 0.084 0.000 1.361 101 Y HN 0.558 nan 8.280 nan 0.000 0.459 102 K N 0.503 120.957 120.400 0.089 0.000 2.642 102 K HA 0.470 4.788 4.320 -0.003 0.000 0.290 102 K C -2.310 174.506 176.600 0.360 0.000 1.006 102 K CA -0.794 55.451 56.287 -0.071 0.000 0.869 102 K CB 1.578 34.025 32.500 -0.089 0.000 1.499 102 K HN 0.705 nan 8.250 nan 0.000 0.403 103 F N 1.716 121.756 119.950 0.151 0.000 2.415 103 F HA 0.495 5.023 4.527 0.001 0.000 0.348 103 F C 0.276 176.118 175.800 0.070 0.000 1.119 103 F CA -1.218 56.857 58.000 0.126 0.000 1.069 103 F CB 2.210 41.243 39.000 0.054 0.000 1.124 103 F HN 0.377 nan 8.300 nan 0.000 0.472 104 V N 1.733 121.810 119.914 0.271 0.000 2.876 104 V HA 0.609 4.727 4.120 -0.003 0.000 0.312 104 V C -0.979 175.212 176.094 0.162 0.000 1.085 104 V CA -1.137 61.267 62.300 0.173 0.000 0.945 104 V CB 2.026 33.933 31.823 0.141 0.000 1.017 104 V HN 0.873 nan 8.190 nan 0.000 0.428 105 R N 3.817 124.410 120.500 0.154 0.000 2.229 105 R HA 0.656 4.994 4.340 -0.003 0.000 0.332 105 R C 0.013 176.476 176.300 0.272 0.000 0.989 105 R CA -0.591 55.644 56.100 0.224 0.000 0.842 105 R CB 0.991 31.363 30.300 0.120 0.000 1.119 105 R HN 0.959 nan 8.270 nan 0.000 0.456 106 I N -0.078 120.692 120.570 0.334 0.000 3.276 106 I HA 0.301 4.469 4.170 -0.003 0.000 0.306 106 I C -0.292 175.961 176.117 0.226 0.000 1.060 106 I CA -0.872 60.554 61.300 0.209 0.000 1.133 106 I CB 0.866 38.943 38.000 0.128 0.000 1.473 106 I HN 0.441 nan 8.210 nan 0.000 0.649 107 Q N 0.747 120.649 119.800 0.170 0.000 2.297 107 Q HA 0.477 4.816 4.340 -0.003 0.000 0.268 107 Q C -2.507 173.576 176.000 0.137 0.000 1.045 107 Q CA -1.908 53.999 55.803 0.175 0.000 0.861 107 Q CB 1.503 30.337 28.738 0.161 0.000 1.344 107 Q HN 0.415 nan 8.270 nan 0.000 0.452 108 P HA -0.054 nan 4.420 nan 0.000 0.262 108 P C 0.577 177.912 177.300 0.058 0.000 1.182 108 P CA 1.279 64.425 63.100 0.076 0.000 0.761 108 P CB 0.297 32.025 31.700 0.046 0.000 0.795 109 G N 1.729 110.539 108.800 0.016 0.000 2.279 109 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.223 109 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.223 109 G C 0.112 175.026 174.900 0.022 0.000 1.015 109 G CA -0.430 44.673 45.100 0.005 0.000 0.621 109 G HN 0.566 nan 8.290 nan 0.000 0.506 110 Q N 1.773 121.614 119.800 0.067 0.000 2.352 110 Q HA 0.475 4.813 4.340 -0.003 0.000 0.260 110 Q C 0.711 176.756 176.000 0.076 0.000 0.976 110 Q CA 0.843 56.708 55.803 0.104 0.000 0.881 110 Q CB 0.962 29.792 28.738 0.153 0.000 1.235 110 Q HN 0.597 nan 8.270 nan 0.000 0.419 111 T N -1.014 113.574 114.554 0.057 0.000 2.948 111 T HA 0.786 5.134 4.350 -0.003 0.000 0.285 111 T C -0.411 174.329 174.700 0.067 0.000 1.019 111 T CA -0.663 61.372 62.100 -0.109 0.000 1.013 111 T CB 0.810 69.579 68.868 -0.165 0.000 1.117 111 T HN 0.534 nan 8.240 nan 0.000 0.533 112 F N -2.368 117.523 119.950 -0.097 0.000 2.926 112 F HA 0.744 5.268 4.527 -0.005 0.000 0.321 112 F C -1.032 174.619 175.800 -0.247 0.000 1.168 112 F CA -1.358 56.583 58.000 -0.098 0.000 0.890 112 F CB 0.772 39.718 39.000 -0.091 0.000 1.357 112 F HN 0.594 nan 8.300 nan 0.000 0.468 113 S N 0.497 116.116 115.700 -0.136 0.000 2.565 113 S HA 0.804 5.272 4.470 -0.003 0.000 0.290 113 S C -1.039 173.387 174.600 -0.291 0.000 1.150 113 S CA -0.710 57.236 58.200 -0.422 0.000 1.058 113 S CB 1.864 64.670 63.200 -0.656 0.000 1.032 113 S HN 0.558 nan 8.310 nan 0.000 0.510 114 V N 3.232 122.919 119.914 -0.378 0.000 2.444 114 V HA 0.402 4.520 4.120 -0.003 0.000 0.294 114 V C -0.764 175.242 176.094 -0.147 0.000 1.022 114 V CA -0.729 61.436 62.300 -0.225 0.000 0.850 114 V CB 1.388 32.875 31.823 -0.560 0.000 0.992 114 V HN 0.697 nan 8.190 nan 0.000 0.426 115 L N 5.311 126.644 121.223 0.183 0.000 2.270 115 L HA 0.743 5.081 4.340 -0.003 0.000 0.286 115 L C 0.647 177.596 176.870 0.132 0.000 1.059 115 L CA -0.021 54.922 54.840 0.171 0.000 0.839 115 L CB 0.612 42.813 42.059 0.237 0.000 1.221 115 L HN 0.774 nan 8.230 nan 0.000 0.431 116 A N 5.076 127.967 122.820 0.118 0.000 2.404 116 A HA 0.526 4.844 4.320 -0.003 0.000 0.273 116 A C -0.198 177.394 177.584 0.013 0.000 1.144 116 A CA -0.289 51.830 52.037 0.136 0.000 0.806 116 A CB -0.283 18.850 19.000 0.222 0.000 1.080 116 A HN 0.814 nan 8.150 nan 0.000 0.509 117 C N 1.212 120.394 119.300 -0.197 0.000 2.779 117 C HA 0.844 5.302 4.460 -0.003 0.000 0.314 117 C C -1.011 173.605 174.990 -0.625 0.000 1.231 117 C CA -0.648 58.237 59.018 -0.221 0.000 1.652 117 C CB 0.846 28.535 27.740 -0.085 0.000 2.198 117 C HN 0.789 nan 8.230 nan 0.000 0.483 118 Y N 0.965 121.314 120.300 0.082 0.000 2.441 118 Y HA 0.345 4.892 4.550 -0.005 0.000 0.334 118 Y C 0.572 176.502 175.900 0.049 0.000 1.061 118 Y CA -0.695 57.447 58.100 0.070 0.000 1.032 118 Y CB 0.957 39.463 38.460 0.077 0.000 1.266 118 Y HN 0.829 nan 8.280 nan 0.000 0.441 119 N N 1.629 120.428 118.700 0.165 0.000 2.681 119 N HA -0.231 4.507 4.740 -0.003 0.000 0.250 119 N C 1.007 176.553 175.510 0.059 0.000 1.133 119 N CA 1.582 54.690 53.050 0.097 0.000 0.732 119 N CB -1.112 37.436 38.487 0.102 0.000 1.107 119 N HN 1.349 nan 8.380 nan 0.000 0.559 120 G N -1.385 107.439 108.800 0.040 0.000 2.157 120 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.239 120 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.239 120 G C -0.126 174.801 174.900 0.045 0.000 0.982 120 G CA 0.430 45.543 45.100 0.022 0.000 0.650 120 G HN 0.637 nan 8.290 nan 0.000 0.527 121 S N 1.813 117.557 115.700 0.074 0.000 2.448 121 S HA 0.627 5.095 4.470 -0.003 0.000 0.320 121 S C -2.446 172.218 174.600 0.107 0.000 1.071 121 S CA -1.271 56.985 58.200 0.093 0.000 1.113 121 S CB 1.452 64.719 63.200 0.112 0.000 0.972 121 S HN 0.130 nan 8.310 nan 0.000 0.465 122 P HA 0.105 nan 4.420 nan 0.000 0.266 122 P C 0.112 177.485 177.300 0.121 0.000 1.215 122 P CA 0.133 63.288 63.100 0.091 0.000 0.763 122 P CB 1.016 32.761 31.700 0.075 0.000 0.806 123 S N 2.543 118.338 115.700 0.159 0.000 2.506 123 S HA 0.429 4.897 4.470 -0.003 0.000 0.219 123 S C 0.627 175.319 174.600 0.153 0.000 1.031 123 S CA 0.613 58.925 58.200 0.187 0.000 0.911 123 S CB -0.095 63.298 63.200 0.322 0.000 0.812 123 S HN 0.564 nan 8.310 nan 0.000 0.497 124 G N -0.099 108.791 108.800 0.150 0.000 2.387 124 G HA2 0.459 4.417 3.960 -0.003 0.000 0.294 124 G HA3 0.459 4.417 3.960 -0.003 0.000 0.294 124 G C -2.102 172.880 174.900 0.136 0.000 1.509 124 G CA 0.031 45.214 45.100 0.137 0.000 0.806 124 G HN 0.801 nan 8.290 nan 0.000 0.546 125 V N 0.905 120.891 119.914 0.121 0.000 2.760 125 V HA 0.916 5.034 4.120 -0.003 0.000 0.309 125 V C -1.392 174.746 176.094 0.074 0.000 1.077 125 V CA -0.837 61.500 62.300 0.061 0.000 0.910 125 V CB 1.436 33.310 31.823 0.084 0.000 1.008 125 V HN 1.542 nan 8.190 nan 0.000 0.424 126 Y N 3.254 123.504 120.300 -0.084 0.000 2.588 126 Y HA 0.715 5.262 4.550 -0.005 0.000 0.343 126 Y C -0.672 175.091 175.900 -0.227 0.000 1.065 126 Y CA -1.121 56.884 58.100 -0.159 0.000 1.038 126 Y CB 1.348 39.697 38.460 -0.186 0.000 1.297 126 Y HN 0.501 nan 8.280 nan 0.000 0.467 127 Q N 1.688 121.413 119.800 -0.125 0.000 2.259 127 Q HA 0.591 4.929 4.340 -0.003 0.000 0.246 127 Q C -0.394 175.462 176.000 -0.241 0.000 0.920 127 Q CA -0.118 55.513 55.803 -0.287 0.000 0.895 127 Q CB 1.942 30.474 28.738 -0.343 0.000 1.220 127 Q HN 1.048 nan 8.270 nan 0.000 0.439 128 C N -1.280 117.740 119.300 -0.467 0.000 3.336 128 C HA 0.984 5.442 4.460 -0.003 0.000 0.339 128 C C -1.232 173.364 174.990 -0.657 0.000 1.468 128 C CA -0.950 57.788 59.018 -0.468 0.000 1.287 128 C CB 1.141 28.660 27.740 -0.368 0.000 1.682 128 C HN 0.866 nan 8.230 nan 0.000 0.451 129 A N 0.761 123.283 122.820 -0.496 0.000 2.393 129 A HA 0.743 5.061 4.320 -0.003 0.000 0.306 129 A C -0.572 176.853 177.584 -0.265 0.000 1.050 129 A CA -0.354 51.449 52.037 -0.389 0.000 0.724 129 A CB 1.205 20.057 19.000 -0.247 0.000 1.248 129 A HN 1.503 nan 8.150 nan 0.000 0.424 130 M N 3.320 122.839 119.600 -0.135 0.000 2.474 130 M HA 0.120 4.598 4.480 -0.003 0.000 0.352 130 M C 0.503 176.776 176.300 -0.046 0.000 1.690 130 M CA 0.220 55.509 55.300 -0.019 0.000 1.112 130 M CB -0.428 32.192 32.600 0.034 0.000 2.062 130 M HN 0.606 nan 8.290 nan 0.000 0.461 131 R N 6.261 126.737 120.500 -0.040 0.000 2.643 131 R HA 0.095 4.433 4.340 -0.003 0.000 0.270 131 R C -1.660 174.574 176.300 -0.111 0.000 1.061 131 R CA -1.255 54.807 56.100 -0.063 0.000 1.107 131 R CB -0.440 29.841 30.300 -0.031 0.000 0.999 131 R HN 0.482 nan 8.270 nan 0.000 0.460 132 P HA -0.176 nan 4.420 nan 0.000 0.217 132 P C 0.529 177.612 177.300 -0.361 0.000 1.148 132 P CA 1.486 64.476 63.100 -0.184 0.000 0.834 132 P CB 0.108 31.745 31.700 -0.104 0.000 0.783 133 N N -1.928 116.645 118.700 -0.212 0.000 2.313 133 N HA -0.097 4.641 4.740 -0.003 0.000 0.207 133 N C -0.127 175.428 175.510 0.074 0.000 1.141 133 N CA -0.226 52.761 53.050 -0.105 0.000 0.830 133 N CB -1.300 37.224 38.487 0.063 0.000 1.008 133 N HN 0.235 nan 8.380 nan 0.000 0.481 134 H N -1.669 117.527 119.070 0.211 0.000 2.903 134 H HA -0.140 4.414 4.556 -0.004 0.000 0.285 134 H C -0.528 175.013 175.328 0.354 0.000 1.231 134 H CA 1.232 57.457 56.048 0.294 0.000 1.135 134 H CB -2.586 27.394 29.762 0.363 0.000 1.328 134 H HN 0.660 nan 8.280 nan 0.000 0.388 135 T N -1.478 113.241 114.554 0.276 0.000 2.916 135 T HA 0.707 5.055 4.350 -0.003 0.000 0.292 135 T C 0.527 175.318 174.700 0.151 0.000 1.055 135 T CA -0.892 61.342 62.100 0.223 0.000 1.009 135 T CB 2.960 71.907 68.868 0.133 0.000 1.118 135 T HN 0.387 nan 8.240 nan 0.000 0.497 136 I N -0.764 119.918 120.570 0.187 0.000 2.354 136 I HA 0.539 4.707 4.170 -0.003 0.000 0.292 136 I C -0.236 175.988 176.117 0.178 0.000 0.989 136 I CA -1.153 60.206 61.300 0.098 0.000 1.188 136 I CB 1.348 39.353 38.000 0.009 0.000 1.342 136 I HN 0.552 nan 8.210 nan 0.000 0.457 137 K N 6.188 126.627 120.400 0.066 0.000 2.121 137 K HA 0.301 4.619 4.320 -0.003 0.000 0.235 137 K C 0.557 177.162 176.600 0.008 0.000 1.200 137 K CA -0.186 56.146 56.287 0.075 0.000 1.115 137 K CB 0.249 32.734 32.500 -0.025 0.000 1.474 137 K HN 0.903 nan 8.250 nan 0.000 0.295 138 G N 0.125 108.965 108.800 0.068 0.000 2.606 138 G HA2 0.222 4.180 3.960 -0.003 0.000 0.262 138 G HA3 0.222 4.180 3.960 -0.003 0.000 0.262 138 G C -0.877 173.699 174.900 -0.541 0.000 1.394 138 G CA -0.529 44.346 45.100 -0.374 0.000 1.044 138 G HN 0.290 nan 8.290 nan 0.000 0.553 139 S N -0.556 114.574 115.700 -0.949 0.000 2.652 139 S HA 0.645 5.113 4.470 -0.003 0.000 0.252 139 S C -1.529 172.665 174.600 -0.676 0.000 1.219 139 S CA -0.733 57.090 58.200 -0.629 0.000 1.151 139 S CB -0.339 62.496 63.200 -0.608 0.000 1.080 139 S HN 0.315 nan 8.310 nan 0.000 0.481 140 F N 3.998 123.920 119.950 -0.047 0.000 2.529 140 F HA 0.602 5.130 4.527 0.002 0.000 0.320 140 F C -0.247 175.701 175.800 0.247 0.000 1.118 140 F CA -1.014 57.030 58.000 0.074 0.000 0.915 140 F CB 1.486 40.419 39.000 -0.110 0.000 1.161 140 F HN 0.291 nan 8.300 nan 0.000 0.445 141 L N 1.753 123.306 121.223 0.551 0.000 2.492 141 L HA 0.384 4.722 4.340 -0.003 0.000 0.263 141 L C -0.003 177.146 176.870 0.465 0.000 1.062 141 L CA -1.068 54.004 54.840 0.387 0.000 0.817 141 L CB 0.831 42.984 42.059 0.156 0.000 1.441 141 L HN 0.656 nan 8.230 nan 0.000 0.493 142 N N -0.748 118.133 118.700 0.302 0.000 2.454 142 N HA 0.294 5.032 4.740 -0.003 0.000 0.254 142 N C 0.676 176.417 175.510 0.385 0.000 1.228 142 N CA 0.333 53.550 53.050 0.279 0.000 0.900 142 N CB 0.372 38.958 38.487 0.165 0.000 1.089 142 N HN 0.820 nan 8.380 nan 0.000 0.449 143 G N 0.601 109.584 108.800 0.305 0.000 2.162 143 G HA2 -0.380 3.579 3.960 -0.003 0.000 0.260 143 G HA3 -0.380 3.579 3.960 -0.003 0.000 0.260 143 G C 0.835 175.849 174.900 0.191 0.000 0.976 143 G CA 0.532 45.796 45.100 0.273 0.000 0.655 143 G HN 0.925 nan 8.290 nan 0.000 0.533 144 S N -1.227 114.573 115.700 0.168 0.000 2.470 144 S HA 0.135 4.603 4.470 -0.003 0.000 0.225 144 S C 1.466 176.018 174.600 -0.080 0.000 1.006 144 S CA 0.676 58.769 58.200 -0.177 0.000 0.934 144 S CB -0.258 62.985 63.200 0.071 0.000 0.778 144 S HN 1.010 nan 8.310 nan 0.000 0.517 145 C N 2.802 122.123 119.300 0.035 0.000 2.334 145 C HA 0.445 4.903 4.460 -0.003 0.000 0.395 145 C C 1.909 176.785 174.990 -0.190 0.000 1.507 145 C CA 0.653 59.624 59.018 -0.078 0.000 1.494 145 C CB -1.264 26.476 27.740 0.000 0.000 2.509 145 C HN 0.975 nan 8.230 nan 0.000 0.599 146 G N 2.771 111.405 108.800 -0.276 0.000 2.278 146 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.210 146 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.210 146 G C 0.223 175.014 174.900 -0.181 0.000 1.000 146 G CA 0.090 45.024 45.100 -0.277 0.000 0.635 146 G HN 0.769 nan 8.290 nan 0.000 0.495 147 S N 0.567 116.194 115.700 -0.122 0.000 2.558 147 S HA 0.459 4.927 4.470 -0.003 0.000 0.288 147 S C 0.689 175.334 174.600 0.075 0.000 1.318 147 S CA 0.348 58.540 58.200 -0.013 0.000 1.056 147 S CB 1.626 64.860 63.200 0.056 0.000 0.853 147 S HN 1.628 nan 8.310 nan 0.000 0.505 148 V N 0.248 120.253 119.914 0.152 0.000 2.994 148 V HA 1.020 5.138 4.120 -0.003 0.000 0.318 148 V C 0.343 176.697 176.094 0.433 0.000 1.085 148 V CA -0.889 61.550 62.300 0.232 0.000 0.998 148 V CB 1.537 33.440 31.823 0.134 0.000 1.063 148 V HN 0.842 nan 8.190 nan 0.000 0.447 149 G N 1.765 110.822 108.800 0.428 0.000 2.416 149 G HA2 0.817 4.775 3.960 -0.003 0.000 0.329 149 G HA3 0.817 4.775 3.960 -0.003 0.000 0.329 149 G C -1.239 173.831 174.900 0.283 0.000 1.173 149 G CA -0.628 44.653 45.100 0.302 0.000 0.929 149 G HN 1.471 nan 8.290 nan 0.000 0.475 150 F N -0.262 119.748 119.950 0.100 0.000 2.668 150 F HA 0.649 5.173 4.527 -0.005 0.000 0.309 150 F C -0.899 174.885 175.800 -0.028 0.000 1.117 150 F CA -1.514 56.456 58.000 -0.050 0.000 0.951 150 F CB 1.407 40.269 39.000 -0.231 0.000 1.323 150 F HN 0.347 nan 8.300 nan 0.000 0.451 151 N N 0.831 119.455 118.700 -0.127 0.000 2.577 151 N HA 0.710 5.448 4.740 -0.003 0.000 0.285 151 N C -1.644 173.439 175.510 -0.712 0.000 1.309 151 N CA -0.634 52.102 53.050 -0.523 0.000 0.798 151 N CB 2.807 41.217 38.487 -0.129 0.000 1.463 151 N HN 0.628 nan 8.380 nan 0.000 0.518 152 I N 0.602 120.416 120.570 -1.261 0.000 2.569 152 I HA 0.250 4.418 4.170 -0.003 0.000 0.290 152 I C -1.327 174.648 176.117 -0.236 0.000 1.088 152 I CA -0.646 60.223 61.300 -0.719 0.000 1.047 152 I CB 2.152 39.568 38.000 -0.973 0.000 1.237 152 I HN 0.257 nan 8.210 nan 0.000 0.421 153 D N 5.671 126.063 120.400 -0.013 0.000 2.440 153 D HA 0.486 5.125 4.640 -0.003 0.000 0.239 153 D C -0.263 176.182 176.300 0.242 0.000 1.084 153 D CA -0.008 54.050 54.000 0.098 0.000 0.843 153 D CB 0.900 41.791 40.800 0.152 0.000 1.097 153 D HN 0.416 nan 8.370 nan 0.000 0.531 154 Y N 1.439 121.914 120.300 0.292 0.000 2.752 154 Y HA -0.498 4.050 4.550 -0.003 0.000 0.475 154 Y C 2.011 178.029 175.900 0.197 0.000 1.092 154 Y CA 1.944 60.164 58.100 0.200 0.000 2.893 154 Y CB -1.158 37.362 38.460 0.100 0.000 1.111 154 Y HN 0.495 nan 8.280 nan 0.000 0.608 155 D N -0.674 119.929 120.400 0.338 0.000 2.240 155 D HA 0.062 4.700 4.640 -0.003 0.000 0.206 155 D C 0.625 176.990 176.300 0.107 0.000 0.963 155 D CA 1.030 55.134 54.000 0.174 0.000 0.863 155 D CB -0.685 40.178 40.800 0.105 0.000 0.973 155 D HN 0.360 nan 8.370 nan 0.000 0.501 156 C N 1.930 121.296 119.300 0.110 0.000 2.285 156 C HA 0.536 4.994 4.460 -0.003 0.000 0.335 156 C C 0.105 175.071 174.990 -0.039 0.000 1.267 156 C CA -0.708 58.332 59.018 0.038 0.000 1.762 156 C CB -0.185 27.582 27.740 0.046 0.000 2.365 156 C HN 0.078 nan 8.230 nan 0.000 0.527 157 V N 6.965 126.821 119.914 -0.096 0.000 2.508 157 V HA 0.236 4.355 4.120 -0.003 0.000 0.281 157 V C 0.617 176.580 176.094 -0.218 0.000 1.041 157 V CA 0.447 62.586 62.300 -0.269 0.000 1.016 157 V CB 1.451 32.959 31.823 -0.525 0.000 0.984 157 V HN 0.969 nan 8.190 nan 0.000 0.478 158 S N 5.726 121.306 115.700 -0.199 0.000 2.488 158 S HA 0.516 4.984 4.470 -0.003 0.000 0.310 158 S C -0.414 174.171 174.600 -0.025 0.000 1.093 158 S CA -0.376 57.799 58.200 -0.042 0.000 1.129 158 S CB -0.106 63.100 63.200 0.009 0.000 0.989 158 S HN 0.442 nan 8.310 nan 0.000 0.479 159 F N 1.985 122.080 119.950 0.242 0.000 2.504 159 F HA 0.185 4.711 4.527 -0.002 0.000 0.369 159 F C 1.585 177.424 175.800 0.065 0.000 1.082 159 F CA -0.709 57.385 58.000 0.157 0.000 1.216 159 F CB 0.404 39.475 39.000 0.119 0.000 1.108 159 F HN 0.709 nan 8.300 nan 0.000 0.554 160 C N 2.023 121.419 119.300 0.160 0.000 3.882 160 C HA 0.429 4.887 4.460 -0.003 0.000 0.340 160 C C -0.609 174.419 174.990 0.063 0.000 1.563 160 C CA -0.679 58.374 59.018 0.059 0.000 1.870 160 C CB -1.112 26.609 27.740 -0.030 0.000 2.795 160 C HN 0.717 nan 8.230 nan 0.000 0.692 161 Y N 1.248 121.456 120.300 -0.153 0.000 2.442 161 Y HA 0.657 5.205 4.550 -0.003 0.000 0.330 161 Y C -1.104 174.759 175.900 -0.061 0.000 1.100 161 Y CA -0.866 57.164 58.100 -0.116 0.000 1.034 161 Y CB 1.431 39.651 38.460 -0.400 0.000 1.285 161 Y HN 0.325 nan 8.280 nan 0.000 0.440 162 M N 5.669 124.856 119.600 -0.688 0.000 2.393 162 M HA 0.361 4.839 4.480 -0.003 0.000 0.316 162 M C -1.753 174.049 176.300 -0.831 0.000 1.087 162 M CA -0.874 54.078 55.300 -0.580 0.000 0.937 162 M CB 1.167 33.501 32.600 -0.443 0.000 1.668 162 M HN 0.933 nan 8.290 nan 0.000 0.438 163 H N 2.877 121.610 119.070 -0.562 0.000 2.620 163 H HA 0.303 4.863 4.556 0.007 0.000 0.313 163 H C -0.199 174.919 175.328 -0.349 0.000 1.075 163 H CA 0.682 56.502 56.048 -0.379 0.000 1.397 163 H CB 0.611 30.079 29.762 -0.490 0.000 1.446 163 H HN 0.689 nan 8.280 nan 0.000 0.493 164 H N 4.240 122.941 119.070 -0.616 0.000 2.501 164 H HA 0.169 4.719 4.556 -0.009 0.000 0.281 164 H C 0.048 175.181 175.328 -0.325 0.000 0.988 164 H CA 0.742 56.606 56.048 -0.306 0.000 1.232 164 H CB 0.756 30.477 29.762 -0.068 0.000 1.455 164 H HN 0.603 nan 8.280 nan 0.000 0.501 165 M N -0.184 119.244 119.600 -0.286 0.000 2.603 165 M HA 0.385 4.863 4.480 -0.003 0.000 0.275 165 M C -1.345 175.037 176.300 0.136 0.000 1.226 165 M CA -0.801 54.467 55.300 -0.053 0.000 0.870 165 M CB 3.365 36.006 32.600 0.068 0.000 1.716 165 M HN -0.160 nan 8.290 nan 0.000 0.482 166 E N 1.791 122.080 120.200 0.148 0.000 2.175 166 E HA 0.520 4.868 4.350 -0.003 0.000 0.278 166 E C -1.348 175.229 176.600 -0.037 0.000 0.969 166 E CA -0.810 55.637 56.400 0.078 0.000 0.796 166 E CB 1.212 30.974 29.700 0.104 0.000 1.104 166 E HN 0.587 nan 8.360 nan 0.000 0.395 167 L N 5.698 126.851 121.223 -0.117 0.000 2.456 167 L HA 0.232 4.570 4.340 -0.003 0.000 0.257 167 L C -1.437 175.390 176.870 -0.072 0.000 1.162 167 L CA -2.232 52.543 54.840 -0.109 0.000 0.808 167 L CB -0.047 41.917 42.059 -0.158 0.000 1.136 167 L HN 0.608 nan 8.230 nan 0.000 0.466 168 P HA -0.126 nan 4.420 nan 0.000 0.217 168 P C 1.171 178.455 177.300 -0.026 0.000 1.148 168 P CA 1.398 64.487 63.100 -0.020 0.000 0.828 168 P CB 0.054 31.753 31.700 -0.002 0.000 0.783 169 T N -5.348 109.185 114.554 -0.034 0.000 3.160 169 T HA 0.276 4.625 4.350 -0.003 0.000 0.257 169 T C 1.577 176.245 174.700 -0.053 0.000 1.147 169 T CA 0.569 62.651 62.100 -0.031 0.000 1.064 169 T CB -0.811 68.046 68.868 -0.018 0.000 0.949 169 T HN 0.269 nan 8.240 nan 0.000 0.526 170 G N 0.290 109.036 108.800 -0.090 0.000 2.176 170 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.253 170 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.253 170 G C 0.221 174.956 174.900 -0.276 0.000 0.979 170 G CA 0.054 45.075 45.100 -0.132 0.000 0.641 170 G HN 0.683 nan 8.290 nan 0.000 0.530 171 V N 0.361 120.145 119.914 -0.216 0.000 3.489 171 V HA 0.715 4.833 4.120 -0.003 0.000 0.297 171 V C 0.545 176.430 176.094 -0.349 0.000 1.071 171 V CA -0.193 62.003 62.300 -0.173 0.000 1.074 171 V CB 1.233 33.034 31.823 -0.038 0.000 1.188 171 V HN 0.449 nan 8.190 nan 0.000 0.458 172 H N 0.502 119.665 119.070 0.154 0.000 2.717 172 H HA 0.784 5.338 4.556 -0.003 0.000 0.366 172 H C -0.432 175.066 175.328 0.285 0.000 1.132 172 H CA 0.176 56.410 56.048 0.309 0.000 1.180 172 H CB 1.762 31.839 29.762 0.525 0.000 1.678 172 H HN 0.908 nan 8.280 nan 0.000 0.537 173 A N 1.689 124.761 122.820 0.421 0.000 2.435 173 A HA 0.883 5.201 4.320 -0.003 0.000 0.304 173 A C -0.217 177.702 177.584 0.558 0.000 1.064 173 A CA -0.010 52.258 52.037 0.384 0.000 0.727 173 A CB 1.541 20.520 19.000 -0.036 0.000 1.284 173 A HN 0.895 nan 8.150 nan 0.000 0.415 174 G N -0.572 108.571 108.800 0.573 0.000 2.634 174 G HA2 0.750 4.708 3.960 -0.003 0.000 0.309 174 G HA3 0.750 4.708 3.960 -0.003 0.000 0.309 174 G C -0.502 174.216 174.900 -0.303 0.000 1.299 174 G CA 0.350 45.454 45.100 0.006 0.000 0.798 174 G HN 1.587 nan 8.290 nan 0.000 0.490 175 T N -1.697 112.519 114.554 -0.563 0.000 2.907 175 T HA 0.658 5.006 4.350 -0.003 0.000 0.290 175 T C -0.638 173.829 174.700 -0.389 0.000 1.066 175 T CA -0.170 61.583 62.100 -0.579 0.000 1.012 175 T CB 1.989 70.415 68.868 -0.737 0.000 1.184 175 T HN 0.790 nan 8.240 nan 0.000 0.522 176 D N 0.414 120.517 120.400 -0.496 0.000 2.411 176 D HA 0.145 4.783 4.640 -0.003 0.000 0.251 176 D C 1.066 177.137 176.300 -0.382 0.000 1.201 176 D CA -1.118 52.692 54.000 -0.318 0.000 0.996 176 D CB 0.256 40.858 40.800 -0.330 0.000 1.101 176 D HN 0.330 nan 8.370 nan 0.000 0.504 177 L N -0.346 120.595 121.223 -0.471 0.000 2.693 177 L HA 0.050 4.388 4.340 -0.003 0.000 0.242 177 L C 1.366 177.870 176.870 -0.609 0.000 1.157 177 L CA 0.927 55.270 54.840 -0.828 0.000 0.929 177 L CB -1.168 39.816 42.059 -1.793 0.000 1.103 177 L HN 0.646 nan 8.230 nan 0.000 0.430 178 E N -0.605 119.401 120.200 -0.324 0.000 2.489 178 E HA 0.139 4.487 4.350 -0.003 0.000 0.204 178 E C 1.363 177.868 176.600 -0.158 0.000 1.006 178 E CA 0.563 56.868 56.400 -0.159 0.000 0.936 178 E CB 0.500 30.150 29.700 -0.083 0.000 1.002 178 E HN 0.415 nan 8.360 nan 0.000 0.488 179 G N 1.597 110.256 108.800 -0.234 0.000 2.176 179 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.232 179 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.232 179 G C -0.081 174.666 174.900 -0.254 0.000 0.986 179 G CA -0.042 44.922 45.100 -0.227 0.000 0.643 179 G HN 0.021 nan 8.290 nan 0.000 0.522 180 K N 0.551 120.798 120.400 -0.254 0.000 2.258 180 K HA 0.491 4.809 4.320 -0.003 0.000 0.284 180 K C 0.183 176.600 176.600 -0.305 0.000 1.051 180 K CA -0.715 55.446 56.287 -0.210 0.000 0.923 180 K CB 0.802 33.193 32.500 -0.182 0.000 1.046 180 K HN 0.131 nan 8.250 nan 0.000 0.474 181 F N 1.669 121.480 119.950 -0.230 0.000 2.553 181 F HA -0.048 4.486 4.527 0.011 0.000 0.356 181 F C 0.691 176.409 175.800 -0.136 0.000 1.142 181 F CA 0.343 58.250 58.000 -0.155 0.000 1.322 181 F CB 0.301 39.277 39.000 -0.039 0.000 1.126 181 F HN 0.360 nan 8.300 nan 0.000 0.599 182 Y N 1.973 122.469 120.300 0.327 0.000 2.336 182 Y HA 0.463 5.009 4.550 -0.006 0.000 0.335 182 Y C 0.798 176.923 175.900 0.376 0.000 1.046 182 Y CA 0.139 58.424 58.100 0.308 0.000 1.198 182 Y CB 0.621 39.304 38.460 0.373 0.000 1.182 182 Y HN 0.839 nan 8.280 nan 0.000 0.502 183 G N 4.150 113.076 108.800 0.210 0.000 2.725 183 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.220 183 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.220 183 G C -2.434 172.338 174.900 -0.213 0.000 1.357 183 G CA -0.735 44.317 45.100 -0.080 0.000 0.866 183 G HN 0.507 nan 8.290 nan 0.000 0.548 184 P HA 0.364 nan 4.420 nan 0.000 0.258 184 P C -0.018 176.961 177.300 -0.536 0.000 1.416 184 P CA -0.192 62.617 63.100 -0.486 0.000 0.927 184 P CB -0.118 31.286 31.700 -0.493 0.000 1.444 185 F N 1.087 120.918 119.950 -0.198 0.000 2.399 185 F HA 0.268 4.782 4.527 -0.023 0.000 0.342 185 F C 1.213 176.439 175.800 -0.956 0.000 1.106 185 F CA -1.007 56.718 58.000 -0.459 0.000 1.196 185 F CB 0.567 39.344 39.000 -0.371 0.000 1.163 185 F HN -0.235 nan 8.300 nan 0.000 0.547 186 V N -0.935 118.651 119.914 -0.547 0.000 2.815 186 V HA 0.519 4.637 4.120 -0.003 0.000 0.314 186 V C -0.541 175.318 176.094 -0.392 0.000 1.064 186 V CA -1.122 60.881 62.300 -0.495 0.000 0.952 186 V CB 1.879 33.607 31.823 -0.158 0.000 1.020 186 V HN 0.698 nan 8.190 nan 0.000 0.439 187 D N 1.705 122.077 120.400 -0.046 0.000 2.896 187 D HA 0.282 4.920 4.640 -0.003 0.000 0.240 187 D C 0.187 176.628 176.300 0.236 0.000 1.193 187 D CA -0.168 53.959 54.000 0.211 0.000 0.983 187 D CB -0.285 40.786 40.800 0.452 0.000 1.074 187 D HN 0.648 nan 8.370 nan 0.000 0.496 188 R N -0.151 120.405 120.500 0.092 0.000 2.854 188 R HA 0.365 4.704 4.340 -0.003 0.000 0.271 188 R C -0.486 175.822 176.300 0.014 0.000 0.994 188 R CA -0.991 55.144 56.100 0.058 0.000 0.945 188 R CB 1.664 31.982 30.300 0.031 0.000 1.194 188 R HN 0.139 nan 8.270 nan 0.000 0.476 189 Q N 2.055 121.854 119.800 -0.001 0.000 2.402 189 Q HA 0.105 4.443 4.340 -0.003 0.000 0.238 189 Q C -0.678 175.319 176.000 -0.004 0.000 1.126 189 Q CA 0.054 55.853 55.803 -0.007 0.000 0.904 189 Q CB 0.468 29.199 28.738 -0.013 0.000 1.357 189 Q HN 0.700 nan 8.270 nan 0.000 0.491 190 T N -1.061 113.494 114.554 0.001 0.000 2.773 190 T HA 0.678 5.026 4.350 -0.003 0.000 0.278 190 T C 0.041 174.748 174.700 0.012 0.000 1.011 190 T CA -0.441 61.661 62.100 0.003 0.000 1.014 190 T CB 1.361 70.229 68.868 0.001 0.000 1.293 190 T HN 0.336 nan 8.240 nan 0.000 0.554 191 A N 1.363 124.191 122.820 0.014 0.000 2.840 191 A HA 0.319 4.637 4.320 -0.003 0.000 0.269 191 A C 0.827 178.434 177.584 0.038 0.000 1.439 191 A CA -0.647 51.403 52.037 0.021 0.000 1.083 191 A CB -1.308 17.701 19.000 0.014 0.000 1.019 191 A HN 0.750 nan 8.150 nan 0.000 0.607 192 Q N -0.060 119.776 119.800 0.059 0.000 2.288 192 Q HA 0.684 5.022 4.340 -0.003 0.000 0.254 192 Q C -0.318 175.775 176.000 0.154 0.000 0.932 192 Q CA -0.079 55.794 55.803 0.117 0.000 0.902 192 Q CB 1.154 29.996 28.738 0.174 0.000 1.203 192 Q HN 0.375 nan 8.270 nan 0.000 0.415 193 A N 1.796 124.734 122.820 0.197 0.000 2.498 193 A HA 0.746 5.064 4.320 -0.003 0.000 0.298 193 A C -0.986 176.768 177.584 0.283 0.000 1.075 193 A CA -0.577 51.566 52.037 0.178 0.000 0.714 193 A CB 1.627 20.683 19.000 0.093 0.000 1.299 193 A HN 0.954 nan 8.150 nan 0.000 0.407 194 A N 0.852 123.800 122.820 0.215 0.000 2.491 194 A HA 0.520 4.838 4.320 -0.003 0.000 0.261 194 A C 0.961 178.655 177.584 0.184 0.000 1.101 194 A CA 0.501 52.696 52.037 0.264 0.000 0.772 194 A CB -0.571 18.508 19.000 0.131 0.000 1.043 194 A HN 1.926 nan 8.150 nan 0.000 0.501 195 G N 1.723 110.641 108.800 0.197 0.000 2.684 195 G HA2 0.397 4.356 3.960 -0.003 0.000 0.255 195 G HA3 0.397 4.356 3.960 -0.003 0.000 0.255 195 G C 0.369 175.322 174.900 0.088 0.000 1.219 195 G CA -0.058 45.112 45.100 0.117 0.000 0.901 195 G HN 0.768 nan 8.290 nan 0.000 0.548 196 T N 0.487 115.076 114.554 0.057 0.000 2.946 196 T HA 0.143 4.491 4.350 -0.003 0.000 0.311 196 T C 0.194 174.911 174.700 0.027 0.000 1.063 196 T CA 0.536 62.657 62.100 0.036 0.000 1.139 196 T CB 0.821 69.704 68.868 0.025 0.000 0.994 196 T HN 0.547 nan 8.240 nan 0.000 0.547 197 D N 0.667 121.072 120.400 0.009 0.000 2.326 197 D HA 0.597 5.236 4.640 -0.003 0.000 0.251 197 D C 0.030 176.311 176.300 -0.032 0.000 1.023 197 D CA -0.328 53.663 54.000 -0.014 0.000 0.966 197 D CB 1.200 41.986 40.800 -0.023 0.000 1.156 197 D HN 0.621 nan 8.370 nan 0.000 0.494 198 T N -2.152 112.367 114.554 -0.059 0.000 2.865 198 T HA 0.540 4.888 4.350 -0.003 0.000 0.294 198 T C -0.351 174.251 174.700 -0.163 0.000 1.119 198 T CA -0.870 61.179 62.100 -0.084 0.000 1.007 198 T CB 1.061 69.901 68.868 -0.047 0.000 1.225 198 T HN 0.185 nan 8.240 nan 0.000 0.515 199 T N 1.888 116.268 114.554 -0.289 0.000 2.832 199 T HA 0.392 4.740 4.350 -0.003 0.000 0.296 199 T C 0.522 175.004 174.700 -0.363 0.000 0.968 199 T CA -0.482 61.340 62.100 -0.463 0.000 1.107 199 T CB -0.119 68.141 68.868 -1.012 0.000 0.916 199 T HN 0.508 nan 8.240 nan 0.000 0.517 200 I N 4.068 124.489 120.570 -0.248 0.000 2.453 200 I HA 0.024 4.192 4.170 -0.003 0.000 0.300 200 I C 1.684 177.744 176.117 -0.096 0.000 1.159 200 I CA -0.219 60.994 61.300 -0.145 0.000 1.379 200 I CB -0.334 37.604 38.000 -0.104 0.000 1.460 200 I HN 0.715 nan 8.210 nan 0.000 0.601 201 T N 4.599 119.136 114.554 -0.029 0.000 2.684 201 T HA -0.197 4.151 4.350 -0.003 0.000 0.267 201 T C 1.871 176.634 174.700 0.106 0.000 1.036 201 T CA 1.104 63.310 62.100 0.177 0.000 1.148 201 T CB -0.101 68.960 68.868 0.322 0.000 0.863 201 T HN 0.501 nan 8.240 nan 0.000 0.436 202 L N 2.329 123.524 121.223 -0.048 0.000 2.021 202 L HA -0.161 4.177 4.340 -0.003 0.000 0.215 202 L C 1.809 178.728 176.870 0.081 0.000 1.074 202 L CA 1.839 56.662 54.840 -0.028 0.000 0.760 202 L CB -0.967 41.011 42.059 -0.136 0.000 0.889 202 L HN 0.153 nan 8.230 nan 0.000 0.433 203 N N -1.008 117.733 118.700 0.069 0.000 2.331 203 N HA -0.085 4.653 4.740 -0.003 0.000 0.180 203 N C 1.871 177.492 175.510 0.185 0.000 1.019 203 N CA 1.399 54.524 53.050 0.126 0.000 0.881 203 N CB -0.365 38.161 38.487 0.064 0.000 0.972 203 N HN 0.297 nan 8.380 nan 0.000 0.435 204 V N 1.596 121.603 119.914 0.155 0.000 2.295 204 V HA -0.164 3.954 4.120 -0.003 0.000 0.246 204 V C 2.392 178.644 176.094 0.263 0.000 1.049 204 V CA 1.180 63.612 62.300 0.219 0.000 1.024 204 V CB -0.581 31.402 31.823 0.267 0.000 0.648 204 V HN 0.196 nan 8.190 nan 0.000 0.447 205 L N 0.215 121.565 121.223 0.212 0.000 2.012 205 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 205 L C 2.775 179.821 176.870 0.294 0.000 1.073 205 L CA 1.765 56.718 54.840 0.188 0.000 0.748 205 L CB -0.865 41.299 42.059 0.175 0.000 0.891 205 L HN 0.363 nan 8.230 nan 0.000 0.431 206 A N -0.817 122.182 122.820 0.298 0.000 1.917 206 A HA -0.295 4.023 4.320 -0.003 0.000 0.219 206 A C 2.008 179.737 177.584 0.241 0.000 1.182 206 A CA 1.905 54.116 52.037 0.289 0.000 0.633 206 A CB -1.123 18.021 19.000 0.240 0.000 0.819 206 A HN 0.645 nan 8.150 nan 0.000 0.448 207 W N 0.494 121.815 121.300 0.035 0.000 2.381 207 W HA -0.096 4.564 4.660 -0.001 0.000 0.301 207 W C 1.840 178.257 176.519 -0.170 0.000 1.205 207 W CA 1.653 58.931 57.345 -0.113 0.000 1.285 207 W CB -0.346 29.100 29.460 -0.023 0.000 1.133 207 W HN 0.251 nan 8.180 nan 0.000 0.521 208 L N -0.658 120.536 121.223 -0.048 0.000 2.079 208 L HA -0.289 4.049 4.340 -0.003 0.000 0.210 208 L C 2.328 179.057 176.870 -0.235 0.000 1.081 208 L CA 1.484 56.157 54.840 -0.277 0.000 0.752 208 L CB -1.133 40.788 42.059 -0.231 0.000 0.896 208 L HN 0.016 nan 8.230 nan 0.000 0.433 209 Y N -0.153 120.075 120.300 -0.119 0.000 2.145 209 Y HA -0.272 4.276 4.550 -0.003 0.000 0.286 209 Y C 2.667 178.427 175.900 -0.233 0.000 1.145 209 Y CA 1.315 59.340 58.100 -0.124 0.000 1.148 209 Y CB -0.804 37.611 38.460 -0.075 0.000 0.981 209 Y HN 0.142 nan 8.280 nan 0.000 0.507 210 A N 0.369 123.070 122.820 -0.198 0.000 1.869 210 A HA -0.320 3.998 4.320 -0.003 0.000 0.218 210 A C 2.496 179.756 177.584 -0.540 0.000 1.203 210 A CA 2.689 54.425 52.037 -0.501 0.000 0.638 210 A CB -1.541 16.872 19.000 -0.979 0.000 0.831 210 A HN 0.466 nan 8.150 nan 0.000 0.450 211 A N -0.889 121.552 122.820 -0.630 0.000 1.873 211 A HA -0.107 4.211 4.320 -0.003 0.000 0.218 211 A C 2.288 179.722 177.584 -0.250 0.000 1.193 211 A CA 2.282 54.042 52.037 -0.462 0.000 0.629 211 A CB -1.230 17.521 19.000 -0.415 0.000 0.826 211 A HN 0.558 nan 8.150 nan 0.000 0.447 212 V N 0.315 120.112 119.914 -0.196 0.000 2.287 212 V HA -0.313 3.806 4.120 -0.003 0.000 0.248 212 V C 2.445 178.455 176.094 -0.140 0.000 1.053 212 V CA 2.129 64.312 62.300 -0.195 0.000 1.027 212 V CB -0.773 30.934 31.823 -0.193 0.000 0.646 212 V HN 0.593 nan 8.190 nan 0.000 0.447 213 I N 0.479 120.982 120.570 -0.111 0.000 2.145 213 I HA -0.308 3.860 4.170 -0.003 0.000 0.244 213 I C 1.794 177.858 176.117 -0.089 0.000 1.075 213 I CA 1.780 63.031 61.300 -0.082 0.000 1.332 213 I CB -0.543 37.413 38.000 -0.073 0.000 1.033 213 I HN 0.414 nan 8.210 nan 0.000 0.410 214 N N 1.257 119.881 118.700 -0.126 0.000 2.471 214 N HA 0.012 4.751 4.740 -0.003 0.000 0.205 214 N C 1.052 176.515 175.510 -0.079 0.000 1.251 214 N CA 0.860 53.855 53.050 -0.093 0.000 0.843 214 N CB 0.305 38.724 38.487 -0.113 0.000 1.044 214 N HN 0.561 nan 8.380 nan 0.000 0.461 215 G N 1.640 110.387 108.800 -0.089 0.000 2.198 215 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.260 215 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.260 215 G C -0.342 174.512 174.900 -0.078 0.000 1.025 215 G CA 0.190 45.243 45.100 -0.079 0.000 0.769 215 G HN 0.401 nan 8.290 nan 0.000 0.507 216 D N -0.104 120.232 120.400 -0.106 0.000 2.464 216 D HA 0.515 5.154 4.640 -0.003 0.000 0.243 216 D C 1.191 177.360 176.300 -0.217 0.000 1.104 216 D CA -0.777 53.189 54.000 -0.056 0.000 0.883 216 D CB 0.037 40.829 40.800 -0.014 0.000 1.050 216 D HN 0.543 nan 8.370 nan 0.000 0.524 217 R N 3.271 123.558 120.500 -0.355 0.000 2.563 217 R HA 0.144 4.482 4.340 -0.003 0.000 0.443 217 R C 0.972 176.785 176.300 -0.811 0.000 0.956 217 R CA -0.620 54.969 56.100 -0.852 0.000 1.141 217 R CB -0.637 29.357 30.300 -0.511 0.000 1.553 217 R HN 0.317 nan 8.270 nan 0.000 0.577 218 W N 1.033 122.069 121.300 -0.440 0.000 2.468 218 W HA -0.067 4.591 4.660 -0.003 0.000 0.262 218 W C 0.288 176.704 176.519 -0.173 0.000 1.241 218 W CA 0.254 57.472 57.345 -0.212 0.000 1.232 218 W CB -0.603 28.830 29.460 -0.044 0.000 1.124 218 W HN 0.155 nan 8.180 nan 0.000 0.597 219 F N 0.249 119.740 119.950 -0.764 0.000 2.754 219 F HA 0.411 4.936 4.527 -0.002 0.000 0.297 219 F C 1.014 176.600 175.800 -0.357 0.000 1.122 219 F CA -0.972 56.561 58.000 -0.777 0.000 1.400 219 F CB -1.344 36.845 39.000 -1.352 0.000 1.117 219 F HN -0.368 nan 8.300 nan 0.000 0.587 220 L N 2.976 123.870 121.223 -0.547 0.000 2.456 220 L HA 0.109 4.447 4.340 -0.003 0.000 0.272 220 L C 0.057 176.849 176.870 -0.131 0.000 1.189 220 L CA -0.230 54.430 54.840 -0.301 0.000 0.846 220 L CB 0.207 42.038 42.059 -0.380 0.000 1.111 220 L HN 0.399 nan 8.230 nan 0.000 0.475 221 N N 1.865 120.528 118.700 -0.062 0.000 2.966 221 N HA 0.294 5.032 4.740 -0.003 0.000 0.314 221 N C 0.081 175.543 175.510 -0.079 0.000 1.397 221 N CA -0.990 52.051 53.050 -0.014 0.000 0.776 221 N CB 0.783 39.339 38.487 0.114 0.000 1.576 221 N HN 0.482 nan 8.380 nan 0.000 0.592 222 R N -1.058 119.334 120.500 -0.181 0.000 2.280 222 R HA 0.268 4.606 4.340 -0.003 0.000 0.195 222 R C -0.537 175.457 176.300 -0.510 0.000 0.935 222 R CA 0.025 55.880 56.100 -0.408 0.000 1.033 222 R CB -0.159 29.793 30.300 -0.581 0.000 0.964 222 R HN 0.370 nan 8.270 nan 0.000 0.489 223 F N -0.287 119.656 119.950 -0.013 0.000 2.411 223 F HA 0.432 4.957 4.527 -0.003 0.000 0.324 223 F C 0.883 176.678 175.800 -0.007 0.000 1.086 223 F CA -0.582 57.415 58.000 -0.005 0.000 1.028 223 F CB 1.433 40.435 39.000 0.003 0.000 1.284 223 F HN -0.252 nan 8.300 nan 0.000 0.501 224 T N -1.297 113.384 114.554 0.213 0.000 2.807 224 T HA 0.640 4.988 4.350 -0.003 0.000 0.277 224 T C -1.026 173.743 174.700 0.114 0.000 1.006 224 T CA -0.310 61.859 62.100 0.114 0.000 1.006 224 T CB 1.740 70.648 68.868 0.067 0.000 1.274 224 T HN 0.736 nan 8.240 nan 0.000 0.569 225 T N -0.005 114.597 114.554 0.080 0.000 2.853 225 T HA 0.539 4.887 4.350 -0.003 0.000 0.311 225 T C -0.708 174.037 174.700 0.076 0.000 1.307 225 T CA -0.389 61.763 62.100 0.087 0.000 1.019 225 T CB 1.563 70.506 68.868 0.124 0.000 1.264 225 T HN 0.809 nan 8.240 nan 0.000 0.497 226 T N 2.289 116.894 114.554 0.085 0.000 2.882 226 T HA 0.368 4.716 4.350 -0.003 0.000 0.287 226 T C 1.562 176.333 174.700 0.119 0.000 1.014 226 T CA -0.655 61.494 62.100 0.081 0.000 1.049 226 T CB 0.361 69.271 68.868 0.070 0.000 1.001 226 T HN 0.569 nan 8.240 nan 0.000 0.525 227 L N 2.830 124.115 121.223 0.103 0.000 2.131 227 L HA -0.082 4.256 4.340 -0.003 0.000 0.210 227 L C 2.268 179.251 176.870 0.187 0.000 1.092 227 L CA 1.540 56.466 54.840 0.144 0.000 0.759 227 L CB -0.505 41.616 42.059 0.102 0.000 0.903 227 L HN 0.749 nan 8.230 nan 0.000 0.435 228 N N -0.195 118.582 118.700 0.128 0.000 2.062 228 N HA -0.194 4.544 4.740 -0.003 0.000 0.191 228 N C 1.420 176.990 175.510 0.100 0.000 1.042 228 N CA 1.568 54.681 53.050 0.104 0.000 0.845 228 N CB 0.038 38.566 38.487 0.070 0.000 1.024 228 N HN 0.190 nan 8.380 nan 0.000 0.424 229 D N -0.173 120.285 120.400 0.097 0.000 2.123 229 D HA -0.178 4.460 4.640 -0.003 0.000 0.196 229 D C 1.637 177.990 176.300 0.088 0.000 0.992 229 D CA 0.688 54.734 54.000 0.076 0.000 0.833 229 D CB -0.403 40.440 40.800 0.072 0.000 0.954 229 D HN 0.237 nan 8.370 nan 0.000 0.455 230 F N 1.872 121.834 119.950 0.020 0.000 2.126 230 F HA -0.185 4.340 4.527 -0.003 0.000 0.299 230 F C 1.842 177.656 175.800 0.023 0.000 1.096 230 F CA 1.233 59.241 58.000 0.014 0.000 1.255 230 F CB -0.171 38.841 39.000 0.020 0.000 0.997 230 F HN -0.142 nan 8.300 nan 0.000 0.479 231 N N 0.601 119.328 118.700 0.044 0.000 2.396 231 N HA -0.083 4.655 4.740 -0.003 0.000 0.180 231 N C 1.926 177.393 175.510 -0.072 0.000 1.028 231 N CA 1.083 54.115 53.050 -0.029 0.000 0.893 231 N CB -0.363 38.191 38.487 0.112 0.000 0.967 231 N HN 0.371 nan 8.380 nan 0.000 0.440 232 L N -0.148 121.046 121.223 -0.048 0.000 2.093 232 L HA -0.073 4.265 4.340 -0.003 0.000 0.208 232 L C 2.053 178.879 176.870 -0.072 0.000 1.085 232 L CA 0.666 55.482 54.840 -0.040 0.000 0.755 232 L CB -0.259 41.792 42.059 -0.013 0.000 0.904 232 L HN -0.040 nan 8.230 nan 0.000 0.435 233 V N -0.250 119.588 119.914 -0.127 0.000 2.346 233 V HA -0.153 3.965 4.120 -0.003 0.000 0.244 233 V C 2.726 178.751 176.094 -0.115 0.000 1.037 233 V CA 1.568 63.806 62.300 -0.104 0.000 1.029 233 V CB -0.851 30.885 31.823 -0.145 0.000 0.663 233 V HN 0.419 nan 8.190 nan 0.000 0.454 234 A N -0.107 122.487 122.820 -0.377 0.000 1.908 234 A HA -0.229 4.089 4.320 -0.003 0.000 0.218 234 A C 2.197 179.765 177.584 -0.028 0.000 1.181 234 A CA 2.241 54.060 52.037 -0.364 0.000 0.627 234 A CB -0.544 18.091 19.000 -0.608 0.000 0.818 234 A HN 0.520 nan 8.150 nan 0.000 0.445 235 M N -0.535 119.046 119.600 -0.032 0.000 2.476 235 M HA -0.059 4.419 4.480 -0.003 0.000 0.262 235 M C 2.444 178.744 176.300 -0.000 0.000 1.079 235 M CA 1.350 56.664 55.300 0.024 0.000 1.104 235 M CB -0.286 32.322 32.600 0.013 0.000 1.409 235 M HN 0.501 nan 8.290 nan 0.000 0.467 236 K N 0.220 120.593 120.400 -0.045 0.000 2.057 236 K HA -0.113 4.205 4.320 -0.003 0.000 0.206 236 K C 1.149 177.611 176.600 -0.229 0.000 1.050 236 K CA 1.442 57.627 56.287 -0.171 0.000 0.935 236 K CB -1.375 30.958 32.500 -0.279 0.000 0.715 236 K HN 0.484 nan 8.250 nan 0.000 0.439 237 Y N 0.299 120.595 120.300 -0.007 0.000 2.470 237 Y HA 0.193 4.741 4.550 -0.003 0.000 0.302 237 Y C 0.836 176.855 175.900 0.199 0.000 1.194 237 Y CA -0.095 58.045 58.100 0.067 0.000 1.271 237 Y CB -0.227 38.237 38.460 0.006 0.000 1.092 237 Y HN 0.515 nan 8.280 nan 0.000 0.513 238 N N -0.530 118.302 118.700 0.221 0.000 2.780 238 N HA -0.255 4.484 4.740 -0.003 0.000 0.248 238 N C -1.446 174.167 175.510 0.172 0.000 1.102 238 N CA 0.289 53.430 53.050 0.151 0.000 0.697 238 N CB -1.754 36.780 38.487 0.078 0.000 1.028 238 N HN 0.269 nan 8.380 nan 0.000 0.554 239 Y N 0.670 120.982 120.300 0.020 0.000 2.334 239 Y HA 0.360 4.909 4.550 -0.002 0.000 0.328 239 Y C 1.057 176.966 175.900 0.016 0.000 1.130 239 Y CA -0.673 57.434 58.100 0.012 0.000 1.163 239 Y CB 0.759 39.218 38.460 -0.002 0.000 1.207 239 Y HN 0.030 nan 8.280 nan 0.000 0.471 240 E N 4.266 124.523 120.200 0.095 0.000 2.502 240 E HA 0.016 4.365 4.350 -0.003 0.000 0.261 240 E C -2.370 174.327 176.600 0.162 0.000 0.974 240 E CA -1.341 55.115 56.400 0.093 0.000 0.936 240 E CB 0.218 29.939 29.700 0.035 0.000 0.926 240 E HN 0.318 nan 8.360 nan 0.000 0.459 241 P HA 0.047 nan 4.420 nan 0.000 0.271 241 P C -0.336 177.130 177.300 0.275 0.000 1.216 241 P CA -0.334 62.883 63.100 0.194 0.000 0.776 241 P CB 0.438 32.231 31.700 0.154 0.000 0.881 242 L N 3.671 125.103 121.223 0.347 0.000 2.305 242 L HA 0.430 4.768 4.340 -0.003 0.000 0.281 242 L C 0.399 177.490 176.870 0.367 0.000 1.085 242 L CA 0.404 55.483 54.840 0.398 0.000 0.813 242 L CB 0.544 42.817 42.059 0.357 0.000 1.157 242 L HN 0.460 nan 8.230 nan 0.000 0.436 243 T N 0.510 115.340 114.554 0.460 0.000 2.945 243 T HA 0.281 4.630 4.350 -0.003 0.000 0.286 243 T C 0.731 175.465 174.700 0.058 0.000 1.025 243 T CA -0.715 61.455 62.100 0.116 0.000 1.039 243 T CB 1.408 70.204 68.868 -0.120 0.000 1.068 243 T HN 0.569 nan 8.240 nan 0.000 0.497 244 Q N 0.565 120.378 119.800 0.023 0.000 2.197 244 Q HA -0.154 4.184 4.340 -0.003 0.000 0.207 244 Q C 1.591 177.588 176.000 -0.004 0.000 0.984 244 Q CA 1.987 57.801 55.803 0.018 0.000 0.869 244 Q CB -0.554 28.191 28.738 0.013 0.000 0.906 244 Q HN 0.884 nan 8.270 nan 0.000 0.426 245 D N -0.517 119.842 120.400 -0.068 0.000 2.087 245 D HA -0.172 4.466 4.640 -0.003 0.000 0.192 245 D C 1.745 178.028 176.300 -0.028 0.000 0.993 245 D CA 1.226 55.174 54.000 -0.087 0.000 0.828 245 D CB -0.023 40.671 40.800 -0.176 0.000 0.968 245 D HN 0.309 nan 8.370 nan 0.000 0.448 246 H N -0.277 118.825 119.070 0.053 0.000 2.321 246 H HA -0.116 4.437 4.556 -0.004 0.000 0.295 246 H C 2.434 177.788 175.328 0.043 0.000 1.102 246 H CA 1.187 57.270 56.048 0.059 0.000 1.266 246 H CB -0.838 28.971 29.762 0.077 0.000 1.363 246 H HN 0.104 nan 8.280 nan 0.000 0.492 247 V N 1.453 121.458 119.914 0.151 0.000 2.287 247 V HA -0.240 3.879 4.120 -0.003 0.000 0.248 247 V C 2.056 178.181 176.094 0.052 0.000 1.053 247 V CA 2.171 64.519 62.300 0.081 0.000 1.027 247 V CB -0.321 31.532 31.823 0.050 0.000 0.646 247 V HN 0.383 nan 8.190 nan 0.000 0.447 248 D N -0.287 120.138 120.400 0.041 0.000 2.144 248 D HA -0.071 4.567 4.640 -0.003 0.000 0.200 248 D C 1.992 178.306 176.300 0.024 0.000 0.978 248 D CA 1.151 55.164 54.000 0.022 0.000 0.833 248 D CB -0.160 40.648 40.800 0.013 0.000 0.961 248 D HN 0.426 nan 8.370 nan 0.000 0.470 249 I N 0.502 121.102 120.570 0.050 0.000 2.493 249 I HA -0.186 3.982 4.170 -0.003 0.000 0.254 249 I C 2.012 178.151 176.117 0.037 0.000 1.160 249 I CA 0.547 61.881 61.300 0.057 0.000 1.445 249 I CB -0.031 38.031 38.000 0.103 0.000 1.086 249 I HN -0.073 nan 8.210 nan 0.000 0.433 250 L N 0.436 121.674 121.223 0.025 0.000 2.610 250 L HA 0.051 4.389 4.340 -0.003 0.000 0.232 250 L C 2.440 179.233 176.870 -0.129 0.000 1.149 250 L CA 0.278 55.087 54.840 -0.051 0.000 0.872 250 L CB -0.755 41.300 42.059 -0.006 0.000 0.992 250 L HN 0.274 nan 8.230 nan 0.000 0.447 251 G N 1.620 110.383 108.800 -0.061 0.000 2.672 251 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.218 251 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.218 251 G C -0.641 174.202 174.900 -0.095 0.000 1.238 251 G CA 0.938 46.001 45.100 -0.062 0.000 0.791 251 G HN 0.289 nan 8.290 nan 0.000 0.606 252 P HA -0.104 nan 4.420 nan 0.000 0.215 252 P C 2.182 179.405 177.300 -0.128 0.000 1.163 252 P CA 0.991 64.053 63.100 -0.065 0.000 0.894 252 P CB -0.230 31.459 31.700 -0.018 0.000 0.791 253 L N -0.540 120.546 121.223 -0.228 0.000 2.042 253 L HA -0.195 4.143 4.340 -0.003 0.000 0.210 253 L C 2.662 179.210 176.870 -0.536 0.000 1.076 253 L CA 2.208 56.805 54.840 -0.404 0.000 0.749 253 L CB -1.318 40.375 42.059 -0.611 0.000 0.893 253 L HN 0.132 nan 8.230 nan 0.000 0.432 254 S N -0.014 115.342 115.700 -0.574 0.000 2.402 254 S HA -0.127 4.341 4.470 -0.003 0.000 0.229 254 S C 2.112 176.677 174.600 -0.058 0.000 1.021 254 S CA 0.812 58.872 58.200 -0.233 0.000 0.974 254 S CB -0.229 62.925 63.200 -0.076 0.000 0.800 254 S HN 0.345 nan 8.310 nan 0.000 0.484 255 A N 1.421 124.191 122.820 -0.084 0.000 1.855 255 A HA -0.080 4.238 4.320 -0.003 0.000 0.215 255 A C 2.349 179.915 177.584 -0.030 0.000 1.191 255 A CA 1.557 53.570 52.037 -0.040 0.000 0.613 255 A CB -1.179 17.799 19.000 -0.038 0.000 0.829 255 A HN 0.666 nan 8.150 nan 0.000 0.442 256 Q N -0.388 119.384 119.800 -0.047 0.000 2.045 256 Q HA -0.219 4.119 4.340 -0.003 0.000 0.206 256 Q C 1.995 177.991 176.000 -0.005 0.000 0.991 256 Q CA 2.803 58.589 55.803 -0.027 0.000 0.851 256 Q CB -0.298 28.418 28.738 -0.036 0.000 0.911 256 Q HN 0.765 nan 8.270 nan 0.000 0.418 257 T N -4.205 110.362 114.554 0.021 0.000 3.100 257 T HA 0.238 4.586 4.350 -0.003 0.000 0.253 257 T C 1.267 175.990 174.700 0.039 0.000 1.118 257 T CA 0.533 62.664 62.100 0.052 0.000 1.058 257 T CB 0.269 69.229 68.868 0.152 0.000 0.953 257 T HN 0.572 nan 8.240 nan 0.000 0.515 258 G N 1.540 110.359 108.800 0.032 0.000 2.166 258 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.260 258 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.260 258 G C 0.035 174.956 174.900 0.034 0.000 0.986 258 G CA 0.350 45.461 45.100 0.019 0.000 0.683 258 G HN 0.676 nan 8.290 nan 0.000 0.527 259 I N 1.487 122.111 120.570 0.091 0.000 2.304 259 I HA 0.550 4.718 4.170 -0.003 0.000 0.291 259 I C 0.995 177.202 176.117 0.150 0.000 1.018 259 I CA -0.430 60.926 61.300 0.092 0.000 1.260 259 I CB 1.436 39.476 38.000 0.066 0.000 1.390 259 I HN 0.268 nan 8.210 nan 0.000 0.475 260 A N 5.661 128.526 122.820 0.075 0.000 2.425 260 A HA 0.232 4.550 4.320 -0.003 0.000 0.242 260 A C 1.234 178.876 177.584 0.097 0.000 1.077 260 A CA -0.360 51.721 52.037 0.074 0.000 0.781 260 A CB 0.588 19.607 19.000 0.031 0.000 1.020 260 A HN 0.633 nan 8.150 nan 0.000 0.494 261 V N 2.040 122.013 119.914 0.099 0.000 2.407 261 V HA -0.214 3.904 4.120 -0.003 0.000 0.248 261 V C 2.233 178.308 176.094 -0.031 0.000 1.055 261 V CA 2.039 64.394 62.300 0.091 0.000 1.049 261 V CB -0.835 31.027 31.823 0.065 0.000 0.662 261 V HN 0.781 nan 8.190 nan 0.000 0.455 262 L N -0.415 120.786 121.223 -0.036 0.000 2.313 262 L HA -0.071 4.267 4.340 -0.003 0.000 0.214 262 L C 2.142 178.987 176.870 -0.042 0.000 1.119 262 L CA 0.886 55.685 54.840 -0.068 0.000 0.809 262 L CB -0.482 41.562 42.059 -0.024 0.000 0.933 262 L HN 0.330 nan 8.230 nan 0.000 0.449 263 D N -0.282 120.106 120.400 -0.020 0.000 2.149 263 D HA -0.193 4.445 4.640 -0.003 0.000 0.201 263 D C 2.006 178.276 176.300 -0.049 0.000 0.972 263 D CA 1.089 55.079 54.000 -0.017 0.000 0.835 263 D CB 0.018 40.807 40.800 -0.018 0.000 0.966 263 D HN 0.150 nan 8.370 nan 0.000 0.476 264 M N -0.063 119.487 119.600 -0.085 0.000 2.319 264 M HA -0.043 4.435 4.480 -0.003 0.000 0.265 264 M C 1.752 177.973 176.300 -0.131 0.000 1.068 264 M CA 1.003 56.210 55.300 -0.155 0.000 1.118 264 M CB -0.242 32.178 32.600 -0.300 0.000 1.395 264 M HN -0.011 nan 8.290 nan 0.000 0.435 265 C N -0.033 119.162 119.300 -0.175 0.000 2.429 265 C HA -0.041 4.417 4.460 -0.003 0.000 0.277 265 C C 2.868 177.874 174.990 0.027 0.000 1.262 265 C CA 0.912 59.772 59.018 -0.264 0.000 1.733 265 C CB -1.642 25.702 27.740 -0.661 0.000 2.010 265 C HN 0.716 nan 8.230 nan 0.000 0.483 266 A N 0.694 123.533 122.820 0.032 0.000 1.892 266 A HA -0.120 4.198 4.320 -0.003 0.000 0.218 266 A C 2.366 179.990 177.584 0.067 0.000 1.188 266 A CA 2.483 54.571 52.037 0.085 0.000 0.631 266 A CB -1.008 18.051 19.000 0.098 0.000 0.822 266 A HN 0.621 nan 8.150 nan 0.000 0.447 267 A N -0.673 122.166 122.820 0.031 0.000 1.902 267 A HA -0.053 4.265 4.320 -0.003 0.000 0.217 267 A C 2.223 179.803 177.584 -0.007 0.000 1.181 267 A CA 1.486 53.540 52.037 0.027 0.000 0.623 267 A CB -0.570 18.456 19.000 0.043 0.000 0.818 267 A HN 0.514 nan 8.150 nan 0.000 0.443 268 L N -0.492 120.730 121.223 -0.003 0.000 2.017 268 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 268 L C 2.661 179.502 176.870 -0.049 0.000 1.073 268 L CA 2.355 57.184 54.840 -0.018 0.000 0.745 268 L CB -0.449 41.678 42.059 0.112 0.000 0.894 268 L HN 0.586 nan 8.230 nan 0.000 0.432 269 K N -0.293 120.132 120.400 0.042 0.000 2.059 269 K HA -0.264 4.054 4.320 -0.003 0.000 0.212 269 K C 1.865 178.418 176.600 -0.078 0.000 1.050 269 K CA 1.867 58.136 56.287 -0.029 0.000 0.927 269 K CB 0.011 32.550 32.500 0.066 0.000 0.714 269 K HN 0.187 nan 8.250 nan 0.000 0.447 270 E N 0.706 120.889 120.200 -0.027 0.000 2.208 270 E HA -0.090 4.258 4.350 -0.003 0.000 0.193 270 E C 1.996 178.574 176.600 -0.036 0.000 0.988 270 E CA 0.667 57.057 56.400 -0.016 0.000 0.828 270 E CB -0.073 29.648 29.700 0.034 0.000 0.763 270 E HN 0.403 nan 8.360 nan 0.000 0.478 271 L N -0.026 121.155 121.223 -0.070 0.000 2.201 271 L HA -0.111 4.227 4.340 -0.003 0.000 0.212 271 L C 2.256 179.027 176.870 -0.165 0.000 1.105 271 L CA 0.609 55.399 54.840 -0.083 0.000 0.775 271 L CB -0.218 41.759 42.059 -0.137 0.000 0.913 271 L HN 0.129 nan 8.230 nan 0.000 0.440 272 L N -1.179 119.862 121.223 -0.304 0.000 2.071 272 L HA -0.146 4.192 4.340 -0.003 0.000 0.201 272 L C 2.521 179.060 176.870 -0.552 0.000 1.076 272 L CA 1.070 55.536 54.840 -0.623 0.000 0.755 272 L CB -0.514 40.968 42.059 -0.962 0.000 0.915 272 L HN 0.193 nan 8.230 nan 0.000 0.445 273 Q N 0.044 119.658 119.800 -0.310 0.000 2.226 273 Q HA -0.146 4.192 4.340 -0.003 0.000 0.204 273 Q C 1.308 177.307 176.000 -0.001 0.000 0.975 273 Q CA 1.312 57.087 55.803 -0.046 0.000 0.866 273 Q CB 0.001 28.744 28.738 0.008 0.000 0.915 273 Q HN 0.445 nan 8.270 nan 0.000 0.440 274 N N -1.145 117.539 118.700 -0.026 0.000 2.227 274 N HA 0.166 4.904 4.740 -0.003 0.000 0.196 274 N C 0.188 175.717 175.510 0.031 0.000 1.142 274 N CA 0.835 53.897 53.050 0.020 0.000 0.887 274 N CB 1.220 39.731 38.487 0.040 0.000 1.022 274 N HN 0.241 nan 8.380 nan 0.000 0.500 275 G N 1.072 109.873 108.800 0.002 0.000 2.796 275 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.226 275 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.226 275 G C 0.442 175.398 174.900 0.093 0.000 1.381 275 G CA 0.142 45.260 45.100 0.029 0.000 0.867 275 G HN 0.199 nan 8.290 nan 0.000 0.552 276 M N 0.206 119.875 119.600 0.114 0.000 2.465 276 M HA 0.212 4.690 4.480 -0.003 0.000 0.249 276 M C 1.083 177.449 176.300 0.111 0.000 1.130 276 M CA 0.855 56.278 55.300 0.204 0.000 1.067 276 M CB -0.287 32.433 32.600 0.200 0.000 1.394 276 M HN 0.708 nan 8.290 nan 0.000 0.483 277 N N 1.115 119.847 118.700 0.053 0.000 2.727 277 N HA -0.185 4.553 4.740 -0.003 0.000 0.251 277 N C 0.556 176.037 175.510 -0.049 0.000 1.040 277 N CA 0.025 53.074 53.050 -0.001 0.000 0.712 277 N CB -1.321 37.160 38.487 -0.011 0.000 0.912 277 N HN 0.694 nan 8.380 nan 0.000 0.545 278 G N -0.623 108.162 108.800 -0.024 0.000 2.205 278 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.269 278 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.269 278 G C 0.390 175.242 174.900 -0.079 0.000 0.977 278 G CA 1.067 46.144 45.100 -0.039 0.000 0.652 278 G HN 0.565 nan 8.290 nan 0.000 0.539 279 R N 0.299 120.716 120.500 -0.137 0.000 2.583 279 R HA 0.578 4.917 4.340 -0.003 0.000 0.268 279 R C 0.701 176.992 176.300 -0.016 0.000 1.101 279 R CA 0.450 56.404 56.100 -0.243 0.000 1.180 279 R CB 0.473 30.322 30.300 -0.751 0.000 1.128 279 R HN 0.403 nan 8.270 nan 0.000 0.568 280 T N -1.972 112.606 114.554 0.040 0.000 2.926 280 T HA 0.686 5.034 4.350 -0.003 0.000 0.289 280 T C 0.053 175.004 174.700 0.418 0.000 1.054 280 T CA -0.856 61.370 62.100 0.208 0.000 1.015 280 T CB 1.255 70.208 68.868 0.142 0.000 1.167 280 T HN 0.380 nan 8.240 nan 0.000 0.526 281 I N 1.473 122.254 120.570 0.351 0.000 2.499 281 I HA 0.326 4.494 4.170 -0.003 0.000 0.288 281 I C -0.058 176.097 176.117 0.062 0.000 1.048 281 I CA -1.180 60.246 61.300 0.209 0.000 1.062 281 I CB 1.792 39.740 38.000 -0.087 0.000 1.238 281 I HN 0.740 nan 8.210 nan 0.000 0.426 282 L N 6.612 127.815 121.223 -0.032 0.000 3.742 282 L HA -0.307 4.031 4.340 -0.003 0.000 0.431 282 L C 1.323 178.285 176.870 0.153 0.000 1.220 282 L CA 0.866 55.699 54.840 -0.013 0.000 0.863 282 L CB -1.565 40.381 42.059 -0.189 0.000 1.751 282 L HN 1.179 nan 8.230 nan 0.000 0.922 283 G N -1.772 107.118 108.800 0.150 0.000 2.196 283 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.268 283 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.268 283 G C 0.446 175.454 174.900 0.180 0.000 0.975 283 G CA 0.461 45.650 45.100 0.148 0.000 0.648 283 G HN 1.335 nan 8.290 nan 0.000 0.538 284 A N -0.294 122.687 122.820 0.269 0.000 2.316 284 A HA 0.879 5.197 4.320 -0.003 0.000 0.284 284 A C 1.308 179.021 177.584 0.216 0.000 1.115 284 A CA 0.764 52.957 52.037 0.261 0.000 0.812 284 A CB 1.211 20.437 19.000 0.376 0.000 1.064 284 A HN 1.612 nan 8.150 nan 0.000 0.489 285 A N 0.903 123.804 122.820 0.135 0.000 2.195 285 A HA 0.575 4.893 4.320 -0.003 0.000 0.210 285 A C 1.031 178.674 177.584 0.099 0.000 1.165 285 A CA 1.177 53.278 52.037 0.107 0.000 0.806 285 A CB -0.279 18.759 19.000 0.064 0.000 0.847 285 A HN 1.852 nan 8.150 nan 0.000 0.482 286 A N -0.933 121.933 122.820 0.077 0.000 2.479 286 A HA 0.699 5.017 4.320 -0.003 0.000 0.296 286 A C -0.654 176.899 177.584 -0.053 0.000 1.121 286 A CA -0.637 51.414 52.037 0.023 0.000 0.743 286 A CB 0.602 19.589 19.000 -0.022 0.000 1.323 286 A HN 0.211 nan 8.150 nan 0.000 0.415 287 L N 0.818 121.992 121.223 -0.083 0.000 2.397 287 L HA 0.400 4.738 4.340 -0.003 0.000 0.271 287 L C 0.312 176.846 176.870 -0.560 0.000 1.148 287 L CA -0.202 54.502 54.840 -0.227 0.000 0.825 287 L CB 0.866 42.936 42.059 0.019 0.000 1.117 287 L HN 0.831 nan 8.230 nan 0.000 0.456 288 E N 1.867 121.334 120.200 -1.222 0.000 2.191 288 E HA 0.121 4.469 4.350 -0.003 0.000 0.278 288 E C -0.487 175.819 176.600 -0.491 0.000 0.972 288 E CA -0.442 55.344 56.400 -1.023 0.000 0.804 288 E CB 1.102 29.745 29.700 -1.761 0.000 1.110 288 E HN 0.541 nan 8.360 nan 0.000 0.394 289 D N 3.093 123.314 120.400 -0.298 0.000 2.563 289 D HA 0.039 4.677 4.640 -0.003 0.000 0.237 289 D C -0.234 175.982 176.300 -0.140 0.000 1.282 289 D CA -0.014 53.891 54.000 -0.159 0.000 0.816 289 D CB 0.169 40.855 40.800 -0.191 0.000 1.066 289 D HN 0.517 nan 8.370 nan 0.000 0.501 290 E N -0.034 120.048 120.200 -0.197 0.000 2.685 290 E HA 0.184 4.532 4.350 -0.003 0.000 0.208 290 E C -0.821 175.555 176.600 -0.373 0.000 0.996 290 E CA -0.350 55.885 56.400 -0.275 0.000 1.054 290 E CB 0.414 29.902 29.700 -0.354 0.000 1.075 290 E HN 0.133 nan 8.360 nan 0.000 0.460 291 F N 1.204 121.156 119.950 0.003 0.000 2.426 291 F HA 0.174 4.700 4.527 -0.001 0.000 0.348 291 F C 1.040 176.904 175.800 0.107 0.000 1.124 291 F CA -0.909 57.152 58.000 0.101 0.000 1.008 291 F CB 1.426 40.589 39.000 0.271 0.000 1.139 291 F HN -0.188 nan 8.300 nan 0.000 0.452 292 T N 0.570 115.279 114.554 0.258 0.000 2.849 292 T HA 0.265 4.613 4.350 -0.003 0.000 0.284 292 T C -1.995 172.861 174.700 0.260 0.000 1.004 292 T CA -1.847 60.388 62.100 0.225 0.000 1.021 292 T CB 1.456 70.448 68.868 0.208 0.000 1.013 292 T HN 0.252 nan 8.240 nan 0.000 0.527 293 P HA -0.063 nan 4.420 nan 0.000 0.217 293 P C 1.068 178.521 177.300 0.255 0.000 1.148 293 P CA 0.720 63.940 63.100 0.200 0.000 0.828 293 P CB -0.102 31.693 31.700 0.158 0.000 0.783 294 F N 0.655 120.676 119.950 0.119 0.000 2.293 294 F HA -0.080 4.445 4.527 -0.004 0.000 0.297 294 F C 1.580 177.468 175.800 0.147 0.000 1.089 294 F CA 1.141 59.211 58.000 0.116 0.000 1.377 294 F CB -0.718 38.352 39.000 0.116 0.000 1.051 294 F HN -0.188 nan 8.300 nan 0.000 0.511 295 D N 0.204 120.664 120.400 0.100 0.000 2.116 295 D HA -0.183 4.455 4.640 -0.003 0.000 0.193 295 D C 2.531 178.876 176.300 0.075 0.000 0.998 295 D CA 1.857 55.888 54.000 0.052 0.000 0.836 295 D CB -0.651 40.300 40.800 0.252 0.000 0.951 295 D HN 0.223 nan 8.370 nan 0.000 0.449 296 V N 1.241 121.260 119.914 0.175 0.000 2.343 296 V HA -0.213 3.905 4.120 -0.003 0.000 0.247 296 V C 2.761 178.900 176.094 0.076 0.000 1.051 296 V CA 1.733 64.140 62.300 0.179 0.000 1.036 296 V CB -0.820 31.077 31.823 0.123 0.000 0.654 296 V HN 0.193 nan 8.190 nan 0.000 0.451 297 V N -0.041 119.884 119.914 0.019 0.000 2.307 297 V HA -0.259 3.859 4.120 -0.003 0.000 0.245 297 V C 2.477 178.516 176.094 -0.091 0.000 1.045 297 V CA 2.308 64.603 62.300 -0.007 0.000 1.024 297 V CB -0.867 30.995 31.823 0.065 0.000 0.651 297 V HN 0.454 nan 8.190 nan 0.000 0.449 298 R N 0.366 120.710 120.500 -0.261 0.000 2.132 298 R HA -0.304 4.035 4.340 -0.003 0.000 0.233 298 R C 2.678 178.895 176.300 -0.138 0.000 1.125 298 R CA 2.813 58.738 56.100 -0.291 0.000 0.914 298 R CB -0.802 29.244 30.300 -0.423 0.000 0.845 298 R HN 0.741 nan 8.270 nan 0.000 0.431 299 Q N -0.788 118.956 119.800 -0.093 0.000 2.170 299 Q HA -0.149 4.189 4.340 -0.003 0.000 0.203 299 Q C 1.412 177.398 176.000 -0.024 0.000 0.976 299 Q CA 1.660 57.411 55.803 -0.087 0.000 0.858 299 Q CB 0.052 28.680 28.738 -0.184 0.000 0.907 299 Q HN 0.550 nan 8.270 nan 0.000 0.433 300 C N -0.079 119.238 119.300 0.028 0.000 2.626 300 C HA 0.232 4.690 4.460 -0.003 0.000 0.266 300 C C 1.714 176.705 174.990 0.001 0.000 1.317 300 C CA -0.110 58.932 59.018 0.042 0.000 1.716 300 C CB -0.383 27.394 27.740 0.063 0.000 1.819 300 C HN 0.338 nan 8.230 nan 0.000 0.578 301 S N -0.310 115.374 115.700 -0.027 0.000 2.629 301 S HA 0.315 4.783 4.470 -0.003 0.000 0.236 301 S C 1.276 175.845 174.600 -0.051 0.000 1.010 301 S CA 0.599 58.779 58.200 -0.034 0.000 0.981 301 S CB 0.242 63.420 63.200 -0.036 0.000 0.919 301 S HN 0.706 nan 8.310 nan 0.000 0.514 302 G N 2.093 110.858 108.800 -0.057 0.000 2.393 302 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.299 302 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.299 302 G C 0.112 174.946 174.900 -0.109 0.000 0.990 302 G CA 0.371 45.430 45.100 -0.068 0.000 1.118 302 G HN 0.459 nan 8.290 nan 0.000 0.513 303 V N -0.044 119.776 119.914 -0.156 0.000 2.924 303 V HA 0.703 4.822 4.120 -0.003 0.000 0.305 303 V C 0.948 176.777 176.094 -0.441 0.000 1.073 303 V CA 0.941 63.075 62.300 -0.276 0.000 1.098 303 V CB 1.751 33.392 31.823 -0.303 0.000 1.000 303 V HN 0.549 nan 8.190 nan 0.000 0.484 304 T N 4.771 118.941 114.554 -0.640 0.000 2.896 304 T HA 0.722 5.070 4.350 -0.003 0.000 0.297 304 T C -1.311 172.886 174.700 -0.838 0.000 1.108 304 T CA -0.166 61.596 62.100 -0.563 0.000 1.004 304 T CB 1.145 69.889 68.868 -0.206 0.000 1.159 304 T HN 0.400 nan 8.240 nan 0.000 0.499 305 F N 0.000 119.986 119.950 0.061 0.000 2.286 305 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 305 F CA 0.000 58.040 58.000 0.067 0.000 1.383 305 F CB 0.000 39.045 39.000 0.076 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574