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 1yw6_1_A DATA FIRST_RESID -2 DATA SEQUENCE GDPXDNFLAL TLTGKKPVIT EREINGVRWR WLGDGVLELT PLTPPQGALV DATA SEQUENCE ISAGIHGNET APVEXLDALL GAISHGEIPL RWRLLVILGN PPALKQGKRX DATA SEQUENCE XXSDXNRXFG GRWQLFAESG ETCRARELEQ CLEDFYDQGK ESVRWHLDLH DATA SEQUENCE TAIRGSLHPQ FGVLPQRDIP WDEKFLTWLG AAGLEALVFH QEPGGTFTHF DATA SEQUENCE SARHFGALAC TLELGKALXX XXXXLRQFAV TASAIAALLS GESVGIVRTP DATA SEQUENCE PLRYRVVSQI TRHSPSFEXH XASDTLNFXP FEKGTLLAQD GEERFTVTHD DATA SEQUENCE VEYVLFPNPL VALGLRAGLX LEKIS 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.888 174.900 -0.019 0.000 0.946 -2 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 -1 D N 2.861 123.304 120.400 0.071 0.000 2.752 -1 D HA 0.073 4.713 4.640 -0.000 0.000 0.225 -1 D C -0.866 175.424 176.300 -0.016 0.000 1.104 -1 D CA -0.112 53.950 54.000 0.103 0.000 0.832 -1 D CB 1.352 42.246 40.800 0.157 0.000 1.161 -1 D HN 0.272 nan 8.370 nan 0.000 0.505 3 N N 0.808 119.580 118.700 0.121 0.000 2.120 3 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 3 N C 1.641 177.249 175.510 0.163 0.000 1.024 3 N CA 1.173 54.283 53.050 0.100 0.000 0.852 3 N CB -0.208 38.322 38.487 0.070 0.000 1.003 3 N HN 0.071 nan 8.380 nan 0.000 0.424 4 F N 1.257 121.276 119.950 0.115 0.000 2.026 4 F HA -0.112 4.415 4.527 -0.000 0.000 0.296 4 F C 1.910 177.798 175.800 0.147 0.000 1.133 4 F CA 1.512 59.618 58.000 0.177 0.000 1.188 4 F CB -0.838 38.312 39.000 0.251 0.000 0.968 4 F HN 0.054 nan 8.300 nan 0.000 0.476 5 L N 0.287 121.465 121.223 -0.074 0.000 1.997 5 L HA -0.298 4.042 4.340 -0.000 0.000 0.216 5 L C 2.827 179.608 176.870 -0.148 0.000 1.074 5 L CA 1.518 56.240 54.840 -0.196 0.000 0.763 5 L CB -1.606 40.460 42.059 0.012 0.000 0.890 5 L HN 0.343 nan 8.230 nan 0.000 0.434 6 A N 0.370 123.161 122.820 -0.048 0.000 1.859 6 A HA -0.232 4.087 4.320 -0.000 0.000 0.217 6 A C 2.251 179.800 177.584 -0.058 0.000 1.198 6 A CA 1.951 53.967 52.037 -0.035 0.000 0.629 6 A CB -1.004 17.993 19.000 -0.005 0.000 0.830 6 A HN 0.392 nan 8.150 nan 0.000 0.446 7 L N -0.735 120.453 121.223 -0.058 0.000 2.187 7 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 7 L C 2.670 179.499 176.870 -0.068 0.000 1.100 7 L CA 1.583 56.387 54.840 -0.059 0.000 0.765 7 L CB -0.627 41.401 42.059 -0.052 0.000 0.904 7 L HN 0.416 nan 8.230 nan 0.000 0.437 8 T N -0.454 114.003 114.554 -0.162 0.000 2.809 8 T HA -0.077 4.272 4.350 -0.000 0.000 0.260 8 T C 1.827 176.470 174.700 -0.095 0.000 1.039 8 T CA 0.804 62.800 62.100 -0.174 0.000 1.141 8 T CB -0.017 68.603 68.868 -0.412 0.000 0.869 8 T HN 0.024 nan 8.240 nan 0.000 0.437 9 L N 1.560 122.729 121.223 -0.090 0.000 2.005 9 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 9 L C 3.046 179.896 176.870 -0.034 0.000 1.072 9 L CA 2.000 56.809 54.840 -0.052 0.000 0.744 9 L CB -1.392 40.641 42.059 -0.043 0.000 0.895 9 L HN 0.429 nan 8.230 nan 0.000 0.433 10 T N -3.503 111.031 114.554 -0.034 0.000 2.929 10 T HA 0.034 4.384 4.350 -0.000 0.000 0.271 10 T C 1.605 176.295 174.700 -0.017 0.000 1.085 10 T CA 1.043 63.129 62.100 -0.024 0.000 1.125 10 T CB -0.405 68.447 68.868 -0.026 0.000 0.874 10 T HN 0.523 nan 8.240 nan 0.000 0.494 11 G N 1.044 109.836 108.800 -0.013 0.000 2.175 11 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 11 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 11 G C -0.017 174.890 174.900 0.011 0.000 0.982 11 G CA 0.292 45.398 45.100 0.008 0.000 0.641 11 G HN 0.876 nan 8.290 nan 0.000 0.527 12 K N 1.080 121.468 120.400 -0.019 0.000 2.185 12 K HA 0.440 4.760 4.320 -0.000 0.000 0.271 12 K C 0.798 177.334 176.600 -0.108 0.000 1.013 12 K CA -0.605 55.651 56.287 -0.051 0.000 0.943 12 K CB 0.457 32.920 32.500 -0.062 0.000 0.998 12 K HN 0.197 nan 8.250 nan 0.000 0.468 13 K N 4.553 124.841 120.400 -0.186 0.000 2.118 13 K HA 0.341 4.661 4.320 -0.000 0.000 0.264 13 K C -2.601 173.694 176.600 -0.508 0.000 1.000 13 K CA -1.862 54.135 56.287 -0.483 0.000 0.929 13 K CB 0.707 32.941 32.500 -0.444 0.000 1.021 13 K HN 0.384 nan 8.250 nan 0.000 0.463 14 P HA 0.052 nan 4.420 nan 0.000 0.274 14 P C 0.584 177.704 177.300 -0.299 0.000 1.237 14 P CA -0.484 62.346 63.100 -0.449 0.000 0.793 14 P CB 0.717 32.126 31.700 -0.484 0.000 0.977 15 V N 0.764 120.577 119.914 -0.168 0.000 3.235 15 V HA 0.006 4.126 4.120 -0.000 0.000 0.259 15 V C 1.350 177.400 176.094 -0.073 0.000 1.133 15 V CA 0.959 63.194 62.300 -0.108 0.000 1.128 15 V CB -0.636 31.143 31.823 -0.074 0.000 0.757 15 V HN 0.473 nan 8.190 nan 0.000 0.469 16 I N 0.685 121.217 120.570 -0.064 0.000 2.521 16 I HA 0.288 4.458 4.170 -0.000 0.000 0.277 16 I C 1.269 177.403 176.117 0.028 0.000 1.054 16 I CA 0.143 61.435 61.300 -0.012 0.000 1.117 16 I CB 1.418 39.414 38.000 -0.007 0.000 1.217 16 I HN 0.173 nan 8.210 nan 0.000 0.469 17 T N 2.526 117.120 114.554 0.067 0.000 2.668 17 T HA -0.038 4.312 4.350 -0.000 0.000 0.262 17 T C 0.784 175.615 174.700 0.219 0.000 1.045 17 T CA 0.998 63.213 62.100 0.191 0.000 1.152 17 T CB -0.283 68.739 68.868 0.258 0.000 0.864 17 T HN 0.604 nan 8.240 nan 0.000 0.419 18 E N 1.099 121.394 120.200 0.158 0.000 2.277 18 E HA 0.545 4.895 4.350 -0.000 0.000 0.274 18 E C -0.315 176.360 176.600 0.125 0.000 1.022 18 E CA -0.927 55.560 56.400 0.146 0.000 0.853 18 E CB 0.801 30.567 29.700 0.111 0.000 1.086 18 E HN 0.514 nan 8.360 nan 0.000 0.397 19 R N 2.769 123.355 120.500 0.143 0.000 5.532 19 R HA 0.024 4.364 4.340 -0.000 0.000 0.254 19 R C -1.837 174.548 176.300 0.141 0.000 0.953 19 R CA -0.429 55.733 56.100 0.104 0.000 1.518 19 R CB 0.408 30.745 30.300 0.061 0.000 1.203 19 R HN 0.844 nan 8.270 nan 0.000 0.691 20 E N 5.370 125.634 120.200 0.107 0.000 2.174 20 E HA 0.210 4.560 4.350 -0.000 0.000 0.282 20 E C -0.170 176.464 176.600 0.057 0.000 0.992 20 E CA -0.690 55.799 56.400 0.147 0.000 0.803 20 E CB 1.605 31.378 29.700 0.123 0.000 1.090 20 E HN 0.421 nan 8.360 nan 0.000 0.396 21 I N 2.387 122.979 120.570 0.038 0.000 2.490 21 I HA -0.072 4.098 4.170 -0.000 0.000 0.234 21 I C 0.754 176.883 176.117 0.019 0.000 1.066 21 I CA 0.491 61.744 61.300 -0.078 0.000 1.405 21 I CB 0.003 37.806 38.000 -0.327 0.000 1.191 21 I HN 0.555 nan 8.210 nan 0.000 0.433 22 N N 0.472 119.234 118.700 0.104 0.000 2.757 22 N HA 0.360 5.100 4.740 -0.000 0.000 0.296 22 N C 0.291 175.868 175.510 0.111 0.000 1.874 22 N CA 0.700 53.803 53.050 0.089 0.000 0.885 22 N CB 1.324 39.858 38.487 0.078 0.000 1.242 22 N HN 0.499 nan 8.380 nan 0.000 0.488 23 G N -0.554 108.308 108.800 0.104 0.000 2.159 23 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.227 23 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.227 23 G C -0.279 174.685 174.900 0.108 0.000 0.986 23 G CA 0.320 45.474 45.100 0.089 0.000 0.651 23 G HN 0.459 nan 8.290 nan 0.000 0.523 24 V N 0.465 120.481 119.914 0.171 0.000 2.760 24 V HA 0.818 4.938 4.120 -0.000 0.000 0.309 24 V C 0.102 176.361 176.094 0.275 0.000 1.077 24 V CA -0.825 61.579 62.300 0.173 0.000 0.910 24 V CB 1.766 33.684 31.823 0.158 0.000 1.008 24 V HN 0.544 nan 8.190 nan 0.000 0.424 25 R N 4.893 125.496 120.500 0.172 0.000 2.349 25 R HA 0.359 4.699 4.340 -0.000 0.000 0.299 25 R C -1.931 174.496 176.300 0.211 0.000 1.027 25 R CA -0.407 55.821 56.100 0.213 0.000 0.958 25 R CB 0.991 31.358 30.300 0.112 0.000 1.047 25 R HN 0.736 nan 8.270 nan 0.000 0.468 26 W N 4.501 125.815 121.300 0.023 0.000 2.361 26 W HA 0.451 5.111 4.660 -0.000 0.000 0.314 26 W C 0.136 176.680 176.519 0.043 0.000 1.041 26 W CA -0.526 56.828 57.345 0.016 0.000 1.241 26 W CB 1.099 30.569 29.460 0.017 0.000 1.279 26 W HN 0.292 nan 8.180 nan 0.000 0.436 27 R N 1.663 122.259 120.500 0.159 0.000 2.562 27 R HA 0.224 4.564 4.340 -0.000 0.000 0.298 27 R C -1.168 175.233 176.300 0.167 0.000 0.961 27 R CA -1.059 55.138 56.100 0.162 0.000 0.881 27 R CB 1.718 32.073 30.300 0.091 0.000 1.159 27 R HN 0.600 nan 8.270 nan 0.000 0.450 28 W N 6.118 127.463 121.300 0.075 0.000 1.978 28 W HA 0.171 4.831 4.660 -0.000 0.000 0.373 28 W C -0.061 176.507 176.519 0.082 0.000 0.813 28 W CA -0.434 56.968 57.345 0.096 0.000 1.571 28 W CB 0.203 29.748 29.460 0.142 0.000 1.746 28 W HN 0.609 nan 8.180 nan 0.000 0.302 29 L N 3.584 124.621 121.223 -0.311 0.000 2.187 29 L HA 0.122 4.462 4.340 -0.000 0.000 0.213 29 L C 1.556 178.038 176.870 -0.647 0.000 1.100 29 L CA 1.866 56.504 54.840 -0.338 0.000 0.765 29 L CB -1.236 40.686 42.059 -0.228 0.000 0.904 29 L HN 0.513 nan 8.230 nan 0.000 0.437 30 G N -2.881 105.158 108.800 -1.269 0.000 2.321 30 G HA2 0.061 4.021 3.960 -0.000 0.000 0.296 30 G HA3 0.061 4.021 3.960 -0.000 0.000 0.296 30 G C -1.587 172.707 174.900 -1.010 0.000 1.287 30 G CA -0.849 43.471 45.100 -1.300 0.000 0.846 30 G HN -0.211 nan 8.290 nan 0.000 0.508 31 D N 1.123 121.342 120.400 -0.302 0.000 2.389 31 D HA 0.397 5.037 4.640 -0.000 0.000 0.278 31 D C 1.393 177.697 176.300 0.007 0.000 1.398 31 D CA 2.015 56.052 54.000 0.062 0.000 1.090 31 D CB 0.135 40.998 40.800 0.106 0.000 1.108 31 D HN 1.678 nan 8.370 nan 0.000 0.532 32 G N 1.500 110.343 108.800 0.072 0.000 2.141 32 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 32 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 32 G C 0.193 175.235 174.900 0.237 0.000 0.982 32 G CA -0.150 44.995 45.100 0.074 0.000 0.662 32 G HN 0.463 nan 8.290 nan 0.000 0.527 33 V N 0.905 120.868 119.914 0.082 0.000 2.357 33 V HA 0.739 4.859 4.120 -0.000 0.000 0.284 33 V C -0.096 175.894 176.094 -0.172 0.000 1.018 33 V CA -0.835 61.416 62.300 -0.082 0.000 0.841 33 V CB 1.600 33.278 31.823 -0.241 0.000 0.991 33 V HN 0.375 nan 8.190 nan 0.000 0.437 34 L N 4.377 125.444 121.223 -0.260 0.000 2.333 34 L HA 0.623 4.963 4.340 -0.000 0.000 0.280 34 L C -0.307 176.349 176.870 -0.356 0.000 1.004 34 L CA 0.036 54.606 54.840 -0.450 0.000 0.820 34 L CB 1.749 43.237 42.059 -0.951 0.000 1.247 34 L HN 0.777 nan 8.230 nan 0.000 0.416 35 E N 4.709 124.756 120.200 -0.254 0.000 2.155 35 E HA 0.418 4.768 4.350 -0.000 0.000 0.264 35 E C -1.777 174.695 176.600 -0.215 0.000 0.886 35 E CA -0.768 55.516 56.400 -0.194 0.000 0.752 35 E CB 1.287 30.950 29.700 -0.062 0.000 1.133 35 E HN 0.485 nan 8.360 nan 0.000 0.414 36 L N 3.746 124.805 121.223 -0.273 0.000 2.287 36 L HA 0.388 4.728 4.340 -0.000 0.000 0.287 36 L C -0.435 176.351 176.870 -0.141 0.000 1.022 36 L CA -0.287 54.341 54.840 -0.354 0.000 0.814 36 L CB 1.842 43.546 42.059 -0.592 0.000 1.217 36 L HN 0.473 nan 8.230 nan 0.000 0.420 37 T N 3.932 118.431 114.554 -0.092 0.000 2.864 37 T HA 0.471 4.821 4.350 -0.000 0.000 0.299 37 T C -2.683 172.012 174.700 -0.009 0.000 1.011 37 T CA -1.403 60.679 62.100 -0.030 0.000 0.975 37 T CB 1.583 70.444 68.868 -0.013 0.000 0.962 37 T HN 0.272 nan 8.240 nan 0.000 0.448 38 P HA 0.158 nan 4.420 nan 0.000 0.272 38 P C 0.172 177.481 177.300 0.016 0.000 1.223 38 P CA -0.560 62.551 63.100 0.018 0.000 0.784 38 P CB 0.944 32.655 31.700 0.017 0.000 0.923 39 L N 1.282 122.522 121.223 0.030 0.000 2.682 39 L HA 0.112 4.452 4.340 -0.000 0.000 0.240 39 L C 1.316 178.191 176.870 0.009 0.000 1.178 39 L CA 0.859 55.712 54.840 0.021 0.000 0.970 39 L CB -1.819 40.259 42.059 0.033 0.000 1.179 39 L HN 0.545 nan 8.230 nan 0.000 0.435 40 T N -2.916 111.639 114.554 0.001 0.000 2.916 40 T HA 0.614 4.964 4.350 -0.000 0.000 0.292 40 T C -2.812 171.871 174.700 -0.029 0.000 1.064 40 T CA -1.901 60.194 62.100 -0.009 0.000 1.011 40 T CB 2.432 71.299 68.868 -0.002 0.000 1.152 40 T HN -0.105 nan 8.240 nan 0.000 0.510 41 P HA 0.257 nan 4.420 nan 0.000 0.267 41 P C -2.580 174.664 177.300 -0.094 0.000 1.205 41 P CA -0.954 62.106 63.100 -0.067 0.000 0.765 41 P CB -0.331 31.331 31.700 -0.063 0.000 0.828 42 P HA 0.183 nan 4.420 nan 0.000 0.287 42 P C 0.291 177.393 177.300 -0.329 0.000 1.281 42 P CA -0.297 62.683 63.100 -0.200 0.000 0.781 42 P CB 1.044 32.633 31.700 -0.185 0.000 0.903 43 Q N 1.608 121.134 119.800 -0.456 0.000 2.387 43 Q HA 0.266 4.606 4.340 -0.000 0.000 0.211 43 Q C 0.988 176.303 176.000 -1.140 0.000 0.952 43 Q CA 0.326 55.769 55.803 -0.600 0.000 0.957 43 Q CB -0.062 28.418 28.738 -0.431 0.000 1.002 43 Q HN 0.846 nan 8.270 nan 0.000 0.502 44 G N -0.679 107.453 108.800 -1.114 0.000 2.369 44 G HA2 0.343 4.303 3.960 -0.000 0.000 0.307 44 G HA3 0.343 4.303 3.960 -0.000 0.000 0.307 44 G C -1.850 172.609 174.900 -0.734 0.000 1.327 44 G CA -0.445 43.893 45.100 -1.270 0.000 0.963 44 G HN 0.187 nan 8.290 nan 0.000 0.590 45 A N -0.389 122.298 122.820 -0.221 0.000 2.385 45 A HA 0.786 5.106 4.320 -0.000 0.000 0.290 45 A C -0.868 177.118 177.584 0.670 0.000 1.094 45 A CA -0.391 51.788 52.037 0.237 0.000 0.729 45 A CB 1.480 20.425 19.000 -0.092 0.000 1.194 45 A HN 2.171 nan 8.150 nan 0.000 0.442 46 L N 3.290 124.936 121.223 0.706 0.000 2.325 46 L HA 0.831 5.171 4.340 -0.000 0.000 0.278 46 L C -1.088 175.881 176.870 0.164 0.000 1.023 46 L CA -0.423 54.687 54.840 0.451 0.000 0.811 46 L CB 1.917 44.031 42.059 0.091 0.000 1.249 46 L HN 0.377 nan 8.230 nan 0.000 0.431 47 V N 6.401 126.357 119.914 0.070 0.000 2.409 47 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 47 V C -0.107 175.985 176.094 -0.003 0.000 1.020 47 V CA -0.324 61.826 62.300 -0.250 0.000 0.848 47 V CB 1.541 33.042 31.823 -0.537 0.000 0.990 47 V HN 0.644 nan 8.190 nan 0.000 0.430 48 I N 5.042 125.578 120.570 -0.057 0.000 2.389 48 I HA 0.511 4.681 4.170 -0.000 0.000 0.288 48 I C 0.016 176.175 176.117 0.070 0.000 0.999 48 I CA -0.117 61.215 61.300 0.053 0.000 1.129 48 I CB 1.991 40.002 38.000 0.017 0.000 1.288 48 I HN 0.682 nan 8.210 nan 0.000 0.444 49 S N 5.082 120.886 115.700 0.172 0.000 2.513 49 S HA 0.952 5.422 4.470 -0.000 0.000 0.299 49 S C -0.701 174.009 174.600 0.185 0.000 1.087 49 S CA -0.643 57.681 58.200 0.208 0.000 1.012 49 S CB 2.504 65.951 63.200 0.412 0.000 1.044 49 S HN 0.770 nan 8.310 nan 0.000 0.485 50 A N 0.913 123.830 122.820 0.162 0.000 2.587 50 A HA 0.897 5.217 4.320 -0.000 0.000 0.293 50 A C 0.648 178.304 177.584 0.119 0.000 1.087 50 A CA -0.335 51.801 52.037 0.166 0.000 0.692 50 A CB 0.546 19.637 19.000 0.151 0.000 1.291 50 A HN 2.509 nan 8.150 nan 0.000 0.407 51 G N 0.272 109.134 108.800 0.104 0.000 2.155 51 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.257 51 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.257 51 G C 0.823 175.710 174.900 -0.021 0.000 0.983 51 G CA 0.363 45.487 45.100 0.041 0.000 0.676 51 G HN 0.884 nan 8.290 nan 0.000 0.528 52 I N 0.630 121.162 120.570 -0.064 0.000 2.236 52 I HA -0.214 3.956 4.170 -0.000 0.000 0.249 52 I C 2.389 178.372 176.117 -0.223 0.000 1.102 52 I CA 2.263 63.470 61.300 -0.154 0.000 1.365 52 I CB -0.899 36.992 38.000 -0.182 0.000 1.051 52 I HN 0.419 nan 8.210 nan 0.000 0.420 53 H N -0.797 118.238 119.070 -0.058 0.000 2.316 53 H HA 0.238 4.794 4.556 -0.000 0.000 0.314 53 H C 1.988 177.286 175.328 -0.051 0.000 1.057 53 H CA 1.464 57.465 56.048 -0.078 0.000 1.402 53 H CB -0.075 29.601 29.762 -0.143 0.000 1.443 53 H HN 0.354 nan 8.280 nan 0.000 0.559 54 G N 0.395 109.245 108.800 0.083 0.000 4.241 54 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.193 54 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.193 54 G C 0.727 175.647 174.900 0.034 0.000 1.789 54 G CA 0.108 45.233 45.100 0.041 0.000 1.025 54 G HN 0.483 nan 8.290 nan 0.000 0.346 55 N N 1.847 120.566 118.700 0.031 0.000 2.627 55 N HA 0.114 4.854 4.740 -0.000 0.000 0.196 55 N C 0.376 175.905 175.510 0.032 0.000 1.268 55 N CA 0.882 53.944 53.050 0.021 0.000 0.904 55 N CB -0.198 38.293 38.487 0.007 0.000 1.016 55 N HN 0.695 nan 8.380 nan 0.000 0.448 56 E N 0.502 120.731 120.200 0.049 0.000 2.167 56 E HA 0.086 4.436 4.350 -0.000 0.000 0.247 56 E C 0.161 176.804 176.600 0.071 0.000 0.961 56 E CA -0.695 55.748 56.400 0.071 0.000 0.797 56 E CB 0.975 30.732 29.700 0.094 0.000 1.182 56 E HN 0.305 nan 8.360 nan 0.000 0.437 57 T N -0.305 114.277 114.554 0.047 0.000 3.035 57 T HA 0.070 4.420 4.350 -0.000 0.000 0.259 57 T C 1.955 176.669 174.700 0.023 0.000 1.078 57 T CA 0.534 62.653 62.100 0.031 0.000 1.132 57 T CB 0.107 68.978 68.868 0.005 0.000 0.900 57 T HN 0.355 nan 8.240 nan 0.000 0.480 58 A N 3.746 126.571 122.820 0.007 0.000 1.896 58 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 58 A C 0.821 178.424 177.584 0.033 0.000 1.206 58 A CA 1.988 53.963 52.037 -0.103 0.000 0.647 58 A CB -1.758 17.186 19.000 -0.094 0.000 0.828 58 A HN 0.600 nan 8.150 nan 0.000 0.455 59 P HA -0.058 nan 4.420 nan 0.000 0.217 59 P C 1.589 178.996 177.300 0.178 0.000 1.151 59 P CA 1.528 64.819 63.100 0.318 0.000 0.828 59 P CB -0.279 31.587 31.700 0.278 0.000 0.788 60 V N 0.789 120.777 119.914 0.124 0.000 2.332 60 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 60 V C 1.757 177.900 176.094 0.082 0.000 1.055 60 V CA 1.492 63.852 62.300 0.100 0.000 1.038 60 V CB -1.120 30.747 31.823 0.074 0.000 0.651 60 V HN 0.182 nan 8.190 nan 0.000 0.450 64 D N 0.682 121.146 120.400 0.107 0.000 2.182 64 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 64 D C 1.950 178.296 176.300 0.076 0.000 0.986 64 D CA 1.672 55.738 54.000 0.109 0.000 0.847 64 D CB 0.391 41.243 40.800 0.086 0.000 0.942 64 D HN 0.393 nan 8.370 nan 0.000 0.467 65 A N -0.099 122.756 122.820 0.057 0.000 1.843 65 A HA 0.022 4.342 4.320 -0.000 0.000 0.213 65 A C 2.418 180.023 177.584 0.035 0.000 1.202 65 A CA 0.891 52.948 52.037 0.033 0.000 0.607 65 A CB -0.903 18.117 19.000 0.034 0.000 0.847 65 A HN 0.306 nan 8.150 nan 0.000 0.445 66 L N -0.210 121.043 121.223 0.049 0.000 1.990 66 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 66 L C 2.386 179.284 176.870 0.048 0.000 1.072 66 L CA 0.957 55.822 54.840 0.041 0.000 0.755 66 L CB -0.465 41.617 42.059 0.037 0.000 0.889 66 L HN 0.301 nan 8.230 nan 0.000 0.432 67 L N -0.399 120.863 121.223 0.065 0.000 2.275 67 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 67 L C 2.554 179.561 176.870 0.230 0.000 1.119 67 L CA 1.791 56.697 54.840 0.110 0.000 0.790 67 L CB -1.987 40.131 42.059 0.099 0.000 0.919 67 L HN 0.336 nan 8.230 nan 0.000 0.443 68 G N -0.586 108.283 108.800 0.115 0.000 2.403 68 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 68 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 68 G C 1.686 176.524 174.900 -0.104 0.000 1.154 68 G CA 0.667 45.766 45.100 -0.001 0.000 0.784 68 G HN 0.445 nan 8.290 nan 0.000 0.538 69 A N 0.333 123.137 122.820 -0.026 0.000 2.119 69 A HA 0.235 4.555 4.320 -0.000 0.000 0.217 69 A C 2.256 179.895 177.584 0.091 0.000 1.153 69 A CA 0.599 52.637 52.037 0.001 0.000 0.692 69 A CB -0.215 18.796 19.000 0.018 0.000 0.799 69 A HN 0.388 nan 8.150 nan 0.000 0.458 70 I N 0.272 120.930 120.570 0.146 0.000 2.406 70 I HA -0.164 4.006 4.170 -0.000 0.000 0.249 70 I C 2.613 178.931 176.117 0.335 0.000 1.122 70 I CA 1.395 62.821 61.300 0.210 0.000 1.431 70 I CB -0.147 37.960 38.000 0.178 0.000 1.087 70 I HN 0.450 nan 8.210 nan 0.000 0.424 71 S N -0.866 115.081 115.700 0.411 0.000 2.481 71 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 71 S C 1.267 176.081 174.600 0.356 0.000 0.996 71 S CA 0.638 59.048 58.200 0.351 0.000 0.942 71 S CB -0.576 62.724 63.200 0.166 0.000 0.768 71 S HN 0.541 nan 8.310 nan 0.000 0.520 72 H N 0.794 119.910 119.070 0.078 0.000 2.503 72 H HA 0.376 4.932 4.556 -0.000 0.000 0.296 72 H C 1.444 176.802 175.328 0.051 0.000 1.097 72 H CA -0.311 55.764 56.048 0.045 0.000 1.055 72 H CB -0.053 29.731 29.762 0.037 0.000 1.580 72 H HN 0.545 nan 8.280 nan 0.000 0.546 73 G N 1.770 110.675 108.800 0.175 0.000 2.280 73 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.282 73 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.282 73 G C 0.916 175.877 174.900 0.101 0.000 1.000 73 G CA 1.013 46.184 45.100 0.118 0.000 0.751 73 G HN 0.555 nan 8.290 nan 0.000 0.515 74 E N -0.930 119.337 120.200 0.111 0.000 2.274 74 E HA 0.162 4.512 4.350 -0.000 0.000 0.194 74 E C 1.043 177.681 176.600 0.063 0.000 0.996 74 E CA 1.045 57.493 56.400 0.080 0.000 0.840 74 E CB 0.041 29.783 29.700 0.070 0.000 0.772 74 E HN 0.926 nan 8.360 nan 0.000 0.491 75 I N -2.488 118.123 120.570 0.068 0.000 2.644 75 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 75 I C -2.910 173.242 176.117 0.059 0.000 1.180 75 I CA -2.925 58.407 61.300 0.053 0.000 1.040 75 I CB 1.986 40.010 38.000 0.041 0.000 1.255 75 I HN -0.293 nan 8.210 nan 0.000 0.422 76 P HA 0.265 nan 4.420 nan 0.000 0.275 76 P C -1.134 176.196 177.300 0.050 0.000 1.228 76 P CA -0.286 62.847 63.100 0.054 0.000 0.786 76 P CB 1.864 33.592 31.700 0.048 0.000 0.927 77 L N 4.154 125.411 121.223 0.056 0.000 2.301 77 L HA 0.316 4.656 4.340 -0.000 0.000 0.278 77 L C 1.128 178.045 176.870 0.078 0.000 1.022 77 L CA -0.095 54.779 54.840 0.056 0.000 0.854 77 L CB 0.577 42.657 42.059 0.033 0.000 1.226 77 L HN 0.193 nan 8.230 nan 0.000 0.429 78 R N 2.838 123.416 120.500 0.129 0.000 2.334 78 R HA 0.147 4.487 4.340 -0.000 0.000 0.216 78 R C -0.768 175.626 176.300 0.157 0.000 0.905 78 R CA 0.157 56.334 56.100 0.128 0.000 1.064 78 R CB 0.008 30.393 30.300 0.141 0.000 1.046 78 R HN 0.448 nan 8.270 nan 0.000 0.508 79 W N 0.728 121.970 121.300 -0.098 0.000 2.655 79 W HA 0.449 5.109 4.660 -0.000 0.000 0.358 79 W C 0.305 176.777 176.519 -0.078 0.000 1.100 79 W CA -0.944 56.336 57.345 -0.108 0.000 1.195 79 W CB 0.760 30.128 29.460 -0.153 0.000 1.403 79 W HN -0.321 nan 8.180 nan 0.000 0.589 80 R N 2.212 122.821 120.500 0.182 0.000 2.221 80 R HA 0.519 4.859 4.340 -0.000 0.000 0.327 80 R C -1.146 175.345 176.300 0.319 0.000 1.033 80 R CA -0.637 55.544 56.100 0.136 0.000 0.887 80 R CB 0.372 30.657 30.300 -0.026 0.000 1.057 80 R HN 0.448 nan 8.270 nan 0.000 0.455 81 L N 5.032 126.362 121.223 0.179 0.000 2.334 81 L HA 0.574 4.914 4.340 -0.000 0.000 0.276 81 L C -1.754 175.005 176.870 -0.185 0.000 1.014 81 L CA -0.821 54.038 54.840 0.032 0.000 0.815 81 L CB 1.771 43.766 42.059 -0.107 0.000 1.268 81 L HN 0.579 nan 8.230 nan 0.000 0.428 82 L N 5.285 126.195 121.223 -0.521 0.000 2.404 82 L HA 0.655 4.995 4.340 -0.000 0.000 0.272 82 L C -1.451 175.142 176.870 -0.461 0.000 0.980 82 L CA -0.264 54.125 54.840 -0.751 0.000 0.836 82 L CB 1.903 42.980 42.059 -1.636 0.000 1.238 82 L HN 0.385 nan 8.230 nan 0.000 0.408 83 V N 6.650 126.364 119.914 -0.333 0.000 2.370 83 V HA 0.515 4.635 4.120 -0.000 0.000 0.283 83 V C 0.040 176.084 176.094 -0.083 0.000 1.023 83 V CA -0.330 61.864 62.300 -0.176 0.000 0.857 83 V CB 1.485 33.218 31.823 -0.151 0.000 0.985 83 V HN 0.597 nan 8.190 nan 0.000 0.443 84 I N 5.623 126.188 120.570 -0.008 0.000 2.406 84 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 84 I C -0.774 175.403 176.117 0.100 0.000 0.999 84 I CA -0.652 60.675 61.300 0.045 0.000 1.124 84 I CB 2.078 40.098 38.000 0.033 0.000 1.289 84 I HN 0.363 nan 8.210 nan 0.000 0.441 85 L N 6.250 127.540 121.223 0.113 0.000 2.719 85 L HA 0.404 4.744 4.340 -0.000 0.000 0.236 85 L C 0.786 177.672 176.870 0.027 0.000 1.221 85 L CA -0.086 54.803 54.840 0.081 0.000 1.048 85 L CB 0.381 42.480 42.059 0.066 0.000 1.364 85 L HN 0.635 nan 8.230 nan 0.000 0.447 86 G N 0.516 109.321 108.800 0.008 0.000 2.391 86 G HA2 0.018 3.978 3.960 -0.000 0.000 0.234 86 G HA3 0.018 3.978 3.960 -0.000 0.000 0.234 86 G C 0.513 175.393 174.900 -0.032 0.000 1.284 86 G CA 0.085 45.163 45.100 -0.037 0.000 0.873 86 G HN 0.807 nan 8.290 nan 0.000 0.549 87 N N 1.239 119.915 118.700 -0.040 0.000 2.681 87 N HA -0.140 4.600 4.740 -0.000 0.000 0.259 87 N C -1.046 174.451 175.510 -0.021 0.000 1.066 87 N CA 0.189 53.219 53.050 -0.033 0.000 0.717 87 N CB 0.289 38.756 38.487 -0.033 0.000 0.885 87 N HN 0.404 nan 8.380 nan 0.000 0.547 88 P HA -0.138 nan 4.420 nan 0.000 0.215 88 P C -1.311 175.978 177.300 -0.020 0.000 1.153 88 P CA 1.560 64.645 63.100 -0.024 0.000 0.853 88 P CB -0.684 30.997 31.700 -0.030 0.000 0.788 89 P HA -0.172 nan 4.420 nan 0.000 0.216 89 P C 1.673 178.966 177.300 -0.011 0.000 1.150 89 P CA 1.982 65.074 63.100 -0.014 0.000 0.843 89 P CB -0.533 31.159 31.700 -0.013 0.000 0.787 90 A N 0.029 122.843 122.820 -0.010 0.000 2.024 90 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 90 A C 2.378 179.961 177.584 -0.001 0.000 1.164 90 A CA 1.251 53.286 52.037 -0.004 0.000 0.643 90 A CB -1.575 17.426 19.000 0.002 0.000 0.806 90 A HN 0.183 nan 8.150 nan 0.000 0.451 91 L N -1.721 119.501 121.223 -0.003 0.000 2.376 91 L HA -0.008 4.332 4.340 -0.000 0.000 0.219 91 L C 1.934 178.801 176.870 -0.006 0.000 1.133 91 L CA 1.260 56.099 54.840 -0.001 0.000 0.816 91 L CB -0.076 41.980 42.059 -0.004 0.000 0.933 91 L HN 0.209 nan 8.230 nan 0.000 0.449 92 K N -1.211 119.183 120.400 -0.010 0.000 2.478 92 K HA 0.105 4.425 4.320 -0.000 0.000 0.205 92 K C 0.830 177.424 176.600 -0.009 0.000 1.033 92 K CA 0.112 56.392 56.287 -0.011 0.000 1.091 92 K CB 0.502 32.993 32.500 -0.015 0.000 0.844 92 K HN -0.013 nan 8.250 nan 0.000 0.507 93 Q N -0.884 118.911 119.800 -0.008 0.000 2.006 93 Q HA 0.462 4.802 4.340 -0.000 0.000 0.158 93 Q C -0.823 175.173 176.000 -0.007 0.000 0.530 93 Q CA 1.122 56.920 55.803 -0.008 0.000 0.784 93 Q CB 1.355 30.088 28.738 -0.009 0.000 1.031 93 Q HN 0.120 nan 8.270 nan 0.000 0.368 94 G N 1.219 110.016 108.800 -0.005 0.000 3.239 94 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.666 94 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.666 94 G C -0.985 173.911 174.900 -0.008 0.000 1.313 94 G CA -0.359 44.738 45.100 -0.004 0.000 1.001 94 G HN 0.101 nan 8.290 nan 0.000 0.573 95 K N 1.072 121.468 120.400 -0.007 0.000 2.627 95 K HA 0.065 4.385 4.320 -0.000 0.000 0.212 95 K C 1.569 178.154 176.600 -0.026 0.000 1.041 95 K CA -0.076 56.201 56.287 -0.017 0.000 1.205 95 K CB 0.262 32.753 32.500 -0.014 0.000 0.936 95 K HN 0.699 nan 8.250 nan 0.000 0.489 107 G N 1.718 110.632 108.800 0.190 0.000 2.482 107 G HA2 0.328 4.288 3.960 -0.000 0.000 0.214 107 G HA3 0.328 4.288 3.960 -0.000 0.000 0.214 107 G C 0.441 175.465 174.900 0.207 0.000 1.271 107 G CA -0.052 45.242 45.100 0.323 0.000 0.944 107 G HN 1.671 nan 8.290 nan 0.000 0.568 108 G N -0.747 108.178 108.800 0.208 0.000 3.979 108 G HA2 0.460 4.420 3.960 -0.000 0.000 0.287 108 G HA3 0.460 4.420 3.960 -0.000 0.000 0.287 108 G C 0.947 175.877 174.900 0.050 0.000 1.011 108 G CA 1.268 46.442 45.100 0.125 0.000 0.818 108 G HN 0.692 nan 8.290 nan 0.000 0.470 109 R N 0.417 120.931 120.500 0.022 0.000 2.147 109 R HA -0.051 4.289 4.340 -0.000 0.000 0.225 109 R C 0.121 176.246 176.300 -0.292 0.000 1.120 109 R CA 1.107 57.092 56.100 -0.192 0.000 0.891 109 R CB -0.313 29.843 30.300 -0.240 0.000 0.822 109 R HN 0.337 nan 8.270 nan 0.000 0.433 110 W N 2.123 123.401 121.300 -0.036 0.000 2.345 110 W HA 0.284 4.944 4.660 -0.000 0.000 0.308 110 W C -0.015 176.443 176.519 -0.101 0.000 1.273 110 W CA -0.500 56.795 57.345 -0.084 0.000 1.243 110 W CB 0.265 29.648 29.460 -0.129 0.000 1.260 110 W HN 0.287 nan 8.180 nan 0.000 0.509 111 Q N 3.943 123.799 119.800 0.094 0.000 2.289 111 Q HA 0.144 4.484 4.340 -0.000 0.000 0.273 111 Q C -0.491 175.479 176.000 -0.049 0.000 1.029 111 Q CA -0.164 55.674 55.803 0.059 0.000 0.896 111 Q CB 0.535 29.347 28.738 0.124 0.000 1.182 111 Q HN 0.545 nan 8.270 nan 0.000 0.385 112 L N 5.259 126.480 121.223 -0.002 0.000 2.367 112 L HA 0.118 4.458 4.340 -0.000 0.000 0.275 112 L C 0.811 177.766 176.870 0.142 0.000 1.129 112 L CA -0.122 54.695 54.840 -0.038 0.000 0.839 112 L CB 0.394 42.448 42.059 -0.008 0.000 1.133 112 L HN 0.823 nan 8.230 nan 0.000 0.453 113 F N 1.546 121.511 119.950 0.024 0.000 2.473 113 F HA 0.237 4.764 4.527 -0.000 0.000 0.294 113 F C 1.169 176.974 175.800 0.007 0.000 1.103 113 F CA -0.081 57.930 58.000 0.018 0.000 1.442 113 F CB 0.398 39.407 39.000 0.015 0.000 1.097 113 F HN 0.598 nan 8.300 nan 0.000 0.547 114 A N -0.164 122.764 122.820 0.180 0.000 2.594 114 A HA 0.486 4.806 4.320 -0.000 0.000 0.295 114 A C -1.110 176.500 177.584 0.043 0.000 1.071 114 A CA -0.729 51.364 52.037 0.094 0.000 0.685 114 A CB 1.297 20.345 19.000 0.081 0.000 1.285 114 A HN -0.123 nan 8.150 nan 0.000 0.405 115 E N 1.022 121.238 120.200 0.025 0.000 2.283 115 E HA 0.587 4.937 4.350 -0.000 0.000 0.278 115 E C 0.014 176.609 176.600 -0.008 0.000 1.027 115 E CA 0.223 56.624 56.400 0.002 0.000 0.843 115 E CB 1.625 31.327 29.700 0.004 0.000 1.062 115 E HN 0.796 nan 8.360 nan 0.000 0.401 116 S N -0.113 115.570 115.700 -0.027 0.000 2.732 116 S HA 0.567 5.037 4.470 -0.000 0.000 0.293 116 S C 1.060 175.636 174.600 -0.041 0.000 1.159 116 S CA -0.377 57.805 58.200 -0.031 0.000 0.847 116 S CB 1.247 64.424 63.200 -0.039 0.000 1.169 116 S HN 0.400 nan 8.310 nan 0.000 0.501 117 G N 0.211 108.989 108.800 -0.038 0.000 2.432 117 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.219 117 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.219 117 G C 0.944 175.808 174.900 -0.061 0.000 1.135 117 G CA 0.763 45.839 45.100 -0.040 0.000 0.767 117 G HN 0.813 nan 8.290 nan 0.000 0.550 118 E N 0.210 120.364 120.200 -0.077 0.000 2.076 118 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 118 E C 2.908 179.413 176.600 -0.157 0.000 0.979 118 E CA 1.367 57.700 56.400 -0.113 0.000 0.807 118 E CB -0.350 29.282 29.700 -0.113 0.000 0.761 118 E HN 0.567 nan 8.360 nan 0.000 0.454 119 T N -0.371 114.099 114.554 -0.140 0.000 2.720 119 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 119 T C 2.320 176.937 174.700 -0.139 0.000 1.037 119 T CA 1.386 63.391 62.100 -0.158 0.000 1.144 119 T CB -0.910 67.895 68.868 -0.104 0.000 0.864 119 T HN 0.168 nan 8.240 nan 0.000 0.444 120 C N 1.106 120.351 119.300 -0.092 0.000 2.432 120 C HA 0.079 4.539 4.460 -0.000 0.000 0.277 120 C C 3.098 178.040 174.990 -0.079 0.000 1.249 120 C CA 0.556 59.534 59.018 -0.067 0.000 1.725 120 C CB -1.170 26.545 27.740 -0.041 0.000 2.028 120 C HN 0.515 nan 8.230 nan 0.000 0.477 121 R N 1.104 121.547 120.500 -0.095 0.000 2.081 121 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 121 R C 2.291 178.521 176.300 -0.117 0.000 1.131 121 R CA 1.970 58.014 56.100 -0.093 0.000 0.960 121 R CB -0.914 29.329 30.300 -0.095 0.000 0.856 121 R HN 0.533 nan 8.270 nan 0.000 0.436 122 A N 0.888 123.576 122.820 -0.221 0.000 1.865 122 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 122 A C 2.263 179.788 177.584 -0.099 0.000 1.191 122 A CA 1.724 53.556 52.037 -0.342 0.000 0.623 122 A CB -0.450 18.051 19.000 -0.832 0.000 0.826 122 A HN 0.185 nan 8.150 nan 0.000 0.444 123 R N -0.264 120.163 120.500 -0.121 0.000 2.083 123 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 123 R C 2.167 178.466 176.300 -0.003 0.000 1.137 123 R CA 1.723 57.794 56.100 -0.049 0.000 0.951 123 R CB -0.708 29.569 30.300 -0.040 0.000 0.851 123 R HN 0.822 nan 8.270 nan 0.000 0.434 124 E N 0.254 120.443 120.200 -0.018 0.000 2.033 124 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 124 E C 1.835 178.441 176.600 0.010 0.000 1.011 124 E CA 1.715 58.111 56.400 -0.008 0.000 0.815 124 E CB -0.220 29.462 29.700 -0.029 0.000 0.755 124 E HN 0.266 nan 8.360 nan 0.000 0.451 125 L N 0.614 121.840 121.223 0.005 0.000 2.043 125 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 125 L C 2.592 179.546 176.870 0.140 0.000 1.075 125 L CA 1.733 56.587 54.840 0.024 0.000 0.752 125 L CB -0.634 41.359 42.059 -0.109 0.000 0.891 125 L HN 0.282 nan 8.230 nan 0.000 0.432 126 E N -0.463 119.825 120.200 0.146 0.000 2.130 126 E HA -0.311 4.039 4.350 -0.000 0.000 0.196 126 E C 2.187 178.949 176.600 0.270 0.000 0.998 126 E CA 1.405 57.899 56.400 0.156 0.000 0.806 126 E CB -0.044 29.590 29.700 -0.110 0.000 0.738 126 E HN 0.382 nan 8.360 nan 0.000 0.459 127 Q N 0.143 120.041 119.800 0.163 0.000 2.049 127 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 127 Q C 2.162 178.219 176.000 0.095 0.000 0.971 127 Q CA 1.372 57.262 55.803 0.146 0.000 0.833 127 Q CB -0.341 28.451 28.738 0.090 0.000 0.896 127 Q HN 0.287 nan 8.270 nan 0.000 0.434 128 C N -0.106 119.220 119.300 0.044 0.000 2.403 128 C HA -0.128 4.332 4.460 -0.000 0.000 0.282 128 C C 2.493 177.452 174.990 -0.052 0.000 1.297 128 C CA 0.628 59.634 59.018 -0.019 0.000 1.785 128 C CB -1.176 26.526 27.740 -0.063 0.000 1.963 128 C HN 0.508 nan 8.230 nan 0.000 0.507 129 L N 0.785 121.990 121.223 -0.031 0.000 2.131 129 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 129 L C 2.535 179.216 176.870 -0.315 0.000 1.087 129 L CA 1.856 56.570 54.840 -0.210 0.000 0.767 129 L CB -0.639 41.376 42.059 -0.074 0.000 0.917 129 L HN 0.379 nan 8.230 nan 0.000 0.441 130 E N -0.943 119.212 120.200 -0.075 0.000 2.107 130 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 130 E C 1.442 178.082 176.600 0.067 0.000 0.982 130 E CA 1.185 57.617 56.400 0.053 0.000 0.809 130 E CB 0.098 30.024 29.700 0.378 0.000 0.756 130 E HN 0.481 nan 8.360 nan 0.000 0.459 131 D N 0.271 120.703 120.400 0.053 0.000 2.084 131 D HA -0.149 4.490 4.640 -0.000 0.000 0.196 131 D C 1.552 177.865 176.300 0.021 0.000 0.985 131 D CA 0.800 54.827 54.000 0.044 0.000 0.826 131 D CB -0.597 40.225 40.800 0.038 0.000 0.978 131 D HN 0.168 nan 8.370 nan 0.000 0.456 132 F N 1.187 121.026 119.950 -0.185 0.000 2.008 132 F HA -0.350 4.176 4.527 -0.000 0.000 0.297 132 F C 2.236 177.920 175.800 -0.194 0.000 1.156 132 F CA 1.607 59.452 58.000 -0.258 0.000 1.191 132 F CB -0.876 37.848 39.000 -0.460 0.000 0.955 132 F HN -0.051 nan 8.300 nan 0.000 0.497 133 Y N 1.010 121.189 120.300 -0.201 0.000 2.241 133 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 133 Y C 2.507 178.281 175.900 -0.210 0.000 1.166 133 Y CA 1.583 59.500 58.100 -0.304 0.000 1.203 133 Y CB -1.223 37.066 38.460 -0.287 0.000 0.977 133 Y HN 0.214 nan 8.280 nan 0.000 0.529 134 D N -0.326 120.096 120.400 0.037 0.000 2.077 134 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 134 D C 1.006 177.277 176.300 -0.047 0.000 0.986 134 D CA 0.720 54.738 54.000 0.030 0.000 0.829 134 D CB -0.640 40.201 40.800 0.068 0.000 0.983 134 D HN 0.311 nan 8.370 nan 0.000 0.453 135 Q N 0.195 119.946 119.800 -0.082 0.000 2.413 135 Q HA 0.100 4.440 4.340 -0.000 0.000 0.298 135 Q C 0.728 176.635 176.000 -0.156 0.000 1.186 135 Q CA 0.843 56.583 55.803 -0.104 0.000 1.014 135 Q CB -0.230 28.444 28.738 -0.107 0.000 1.130 135 Q HN 0.428 nan 8.270 nan 0.000 0.410 136 G N 3.895 112.627 108.800 -0.113 0.000 2.475 136 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.209 136 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.209 136 G C -0.330 174.502 174.900 -0.112 0.000 1.127 136 G CA -0.152 44.873 45.100 -0.126 0.000 0.681 136 G HN 0.684 nan 8.290 nan 0.000 0.517 137 K N 1.120 121.454 120.400 -0.110 0.000 4.856 137 K HA -0.178 4.142 4.320 -0.000 0.000 0.306 137 K C 1.221 177.760 176.600 -0.102 0.000 0.895 137 K CA 0.995 57.233 56.287 -0.083 0.000 0.963 137 K CB -0.344 32.123 32.500 -0.055 0.000 1.737 137 K HN 0.745 nan 8.250 nan 0.000 0.424 138 E N 0.472 120.596 120.200 -0.127 0.000 2.086 138 E HA -0.043 4.307 4.350 -0.000 0.000 0.223 138 E C 1.295 177.822 176.600 -0.122 0.000 0.881 138 E CA 1.515 57.825 56.400 -0.149 0.000 1.137 138 E CB -0.193 29.384 29.700 -0.205 0.000 0.985 138 E HN 0.701 nan 8.360 nan 0.000 0.559 139 S N -2.112 113.517 115.700 -0.119 0.000 2.140 139 S HA -0.005 4.465 4.470 -0.000 0.000 0.164 139 S C -0.222 174.340 174.600 -0.062 0.000 0.730 139 S CA -0.023 58.124 58.200 -0.089 0.000 1.748 139 S CB -0.324 62.824 63.200 -0.085 0.000 1.134 139 S HN 0.062 nan 8.310 nan 0.000 0.485 140 V N 3.373 123.236 119.914 -0.084 0.000 2.305 140 V HA 0.593 4.713 4.120 -0.000 0.000 0.275 140 V C -0.465 175.696 176.094 0.112 0.000 1.020 140 V CA -0.624 61.684 62.300 0.014 0.000 0.811 140 V CB 0.722 32.463 31.823 -0.136 0.000 1.031 140 V HN 0.345 nan 8.190 nan 0.000 0.439 141 R N 3.319 123.952 120.500 0.221 0.000 2.288 141 R HA 0.472 4.812 4.340 -0.000 0.000 0.326 141 R C -1.583 175.026 176.300 0.515 0.000 0.959 141 R CA -0.395 55.890 56.100 0.309 0.000 0.834 141 R CB 1.763 31.980 30.300 -0.138 0.000 1.157 141 R HN 0.545 nan 8.270 nan 0.000 0.470 142 W N 1.802 123.308 121.300 0.343 0.000 2.570 142 W HA 0.361 5.021 4.660 -0.000 0.000 0.337 142 W C 0.323 177.033 176.519 0.319 0.000 1.067 142 W CA -0.463 57.022 57.345 0.232 0.000 1.229 142 W CB 0.950 30.520 29.460 0.185 0.000 1.355 142 W HN 0.472 nan 8.180 nan 0.000 0.555 143 H N 2.595 121.851 119.070 0.311 0.000 3.018 143 H HA 0.485 5.041 4.556 -0.000 0.000 0.334 143 H C -1.703 173.731 175.328 0.177 0.000 0.983 143 H CA -0.843 55.325 56.048 0.200 0.000 1.363 143 H CB 1.052 30.878 29.762 0.107 0.000 1.668 143 H HN 0.220 nan 8.280 nan 0.000 0.513 144 L N 4.655 126.063 121.223 0.308 0.000 2.333 144 L HA 0.236 4.576 4.340 -0.000 0.000 0.280 144 L C -0.458 176.413 176.870 0.001 0.000 1.004 144 L CA -0.469 54.432 54.840 0.102 0.000 0.820 144 L CB 1.619 43.787 42.059 0.181 0.000 1.247 144 L HN 0.659 nan 8.230 nan 0.000 0.416 145 D N 3.412 123.701 120.400 -0.185 0.000 2.441 145 D HA 0.361 5.001 4.640 -0.000 0.000 0.231 145 D C -0.821 175.333 176.300 -0.243 0.000 1.073 145 D CA -0.265 53.626 54.000 -0.182 0.000 0.850 145 D CB 0.714 41.319 40.800 -0.325 0.000 1.062 145 D HN 0.315 nan 8.370 nan 0.000 0.524 146 L N 4.343 125.542 121.223 -0.040 0.000 2.313 146 L HA 0.381 4.721 4.340 -0.000 0.000 0.282 146 L C 0.580 177.578 176.870 0.214 0.000 1.092 146 L CA -0.210 54.641 54.840 0.017 0.000 0.831 146 L CB 0.503 42.612 42.059 0.083 0.000 1.159 146 L HN 0.387 nan 8.230 nan 0.000 0.442 147 H N 0.877 119.949 119.070 0.003 0.000 2.864 147 H HA 0.672 5.228 4.556 -0.000 0.000 0.354 147 H C -0.437 174.914 175.328 0.038 0.000 1.208 147 H CA -0.896 55.183 56.048 0.051 0.000 1.191 147 H CB 2.499 32.302 29.762 0.069 0.000 1.889 147 H HN 0.629 nan 8.280 nan 0.000 0.574 148 T N -1.278 113.398 114.554 0.203 0.000 2.838 148 T HA 0.791 5.141 4.350 -0.000 0.000 0.292 148 T C -1.070 173.705 174.700 0.126 0.000 1.113 148 T CA -1.045 61.148 62.100 0.156 0.000 1.008 148 T CB 1.989 70.975 68.868 0.197 0.000 1.259 148 T HN 0.731 nan 8.240 nan 0.000 0.520 149 A N 0.900 123.795 122.820 0.125 0.000 2.465 149 A HA 0.620 4.940 4.320 -0.000 0.000 0.292 149 A C 0.707 178.353 177.584 0.104 0.000 1.041 149 A CA -1.057 51.051 52.037 0.118 0.000 0.718 149 A CB 0.517 19.619 19.000 0.170 0.000 1.266 149 A HN 1.083 nan 8.150 nan 0.000 0.403 150 I N -0.574 120.037 120.570 0.069 0.000 3.444 150 I HA 0.160 4.330 4.170 -0.000 0.000 0.287 150 I C 0.959 177.106 176.117 0.051 0.000 1.302 150 I CA 0.303 61.634 61.300 0.051 0.000 1.368 150 I CB -0.337 37.676 38.000 0.022 0.000 1.048 150 I HN 0.566 nan 8.210 nan 0.000 0.487 151 R N 1.842 122.386 120.500 0.073 0.000 2.573 151 R HA 0.590 4.930 4.340 -0.000 0.000 0.272 151 R C 0.131 176.504 176.300 0.121 0.000 1.009 151 R CA -0.211 55.934 56.100 0.074 0.000 1.059 151 R CB 1.487 31.831 30.300 0.073 0.000 1.112 151 R HN 0.208 nan 8.270 nan 0.000 0.517 152 G N 0.023 108.890 108.800 0.111 0.000 2.521 152 G HA2 0.493 4.453 3.960 -0.000 0.000 0.323 152 G HA3 0.493 4.453 3.960 -0.000 0.000 0.323 152 G C -1.204 173.792 174.900 0.161 0.000 1.211 152 G CA -0.432 44.746 45.100 0.131 0.000 0.979 152 G HN 0.689 nan 8.290 nan 0.000 0.490 153 S N -1.085 114.712 115.700 0.161 0.000 2.567 153 S HA 0.295 4.765 4.470 -0.000 0.000 0.270 153 S C 0.288 174.942 174.600 0.091 0.000 1.152 153 S CA -0.745 57.557 58.200 0.170 0.000 0.835 153 S CB 1.212 64.562 63.200 0.250 0.000 1.115 153 S HN 0.303 nan 8.310 nan 0.000 0.459 154 L N 0.672 121.911 121.223 0.028 0.000 2.549 154 L HA 0.106 4.446 4.340 -0.000 0.000 0.229 154 L C 0.096 176.692 176.870 -0.456 0.000 1.158 154 L CA 1.506 56.231 54.840 -0.192 0.000 0.842 154 L CB -1.907 40.014 42.059 -0.231 0.000 0.952 154 L HN 0.790 nan 8.230 nan 0.000 0.452 155 H N -0.750 118.256 119.070 -0.108 0.000 2.607 155 H HA 0.160 4.716 4.556 -0.000 0.000 0.248 155 H C -1.403 173.969 175.328 0.073 0.000 1.355 155 H CA -1.342 54.604 56.048 -0.171 0.000 1.524 155 H CB 0.952 30.380 29.762 -0.557 0.000 1.563 155 H HN -0.131 nan 8.280 nan 0.000 0.509 156 P HA -0.269 nan 4.420 nan 0.000 0.219 156 P C -0.165 177.266 177.300 0.218 0.000 1.153 156 P CA 1.403 64.614 63.100 0.185 0.000 0.865 156 P CB 0.573 32.331 31.700 0.097 0.000 0.788 157 Q N -0.619 119.285 119.800 0.173 0.000 2.321 157 Q HA 0.578 4.918 4.340 -0.000 0.000 0.270 157 Q C -0.530 175.540 176.000 0.115 0.000 1.032 157 Q CA -0.752 55.076 55.803 0.041 0.000 0.784 157 Q CB 1.822 30.508 28.738 -0.088 0.000 1.264 157 Q HN 0.137 nan 8.270 nan 0.000 0.448 158 F N -1.351 118.543 119.950 -0.094 0.000 2.685 158 F HA 0.945 5.472 4.527 -0.000 0.000 0.315 158 F C -0.474 175.245 175.800 -0.136 0.000 1.126 158 F CA -1.251 56.666 58.000 -0.139 0.000 0.950 158 F CB 1.196 40.145 39.000 -0.086 0.000 1.360 158 F HN 0.443 nan 8.300 nan 0.000 0.469 159 G N 0.377 109.130 108.800 -0.079 0.000 2.591 159 G HA2 0.618 4.578 3.960 -0.000 0.000 0.306 159 G HA3 0.618 4.578 3.960 -0.000 0.000 0.306 159 G C -2.290 172.526 174.900 -0.139 0.000 1.334 159 G CA -1.128 43.849 45.100 -0.207 0.000 0.981 159 G HN 0.682 nan 8.290 nan 0.000 0.491 160 V N 2.001 121.831 119.914 -0.141 0.000 2.444 160 V HA 0.511 4.630 4.120 -0.000 0.000 0.294 160 V C -0.503 175.517 176.094 -0.123 0.000 1.022 160 V CA -0.611 61.623 62.300 -0.109 0.000 0.850 160 V CB 1.188 33.037 31.823 0.043 0.000 0.992 160 V HN 0.583 nan 8.190 nan 0.000 0.426 161 L N 7.207 128.313 121.223 -0.196 0.000 2.334 161 L HA 0.672 5.012 4.340 -0.000 0.000 0.272 161 L C -2.347 174.724 176.870 0.335 0.000 1.020 161 L CA -1.654 53.152 54.840 -0.056 0.000 0.812 161 L CB 1.305 43.073 42.059 -0.485 0.000 1.264 161 L HN 0.403 nan 8.230 nan 0.000 0.439 162 P HA 0.063 nan 4.420 nan 0.000 0.275 162 P C -1.203 176.460 177.300 0.604 0.000 1.266 162 P CA -0.642 62.785 63.100 0.545 0.000 0.793 162 P CB 0.372 32.335 31.700 0.438 0.000 1.074 163 Q N 1.835 121.934 119.800 0.499 0.000 2.297 163 Q HA 0.124 4.464 4.340 -0.000 0.000 0.267 163 Q C -0.586 175.516 176.000 0.171 0.000 1.006 163 Q CA 0.535 56.557 55.803 0.366 0.000 0.896 163 Q CB 0.255 29.179 28.738 0.310 0.000 1.186 163 Q HN 0.352 nan 8.270 nan 0.000 0.392 164 R N 3.199 123.715 120.500 0.025 0.000 2.740 164 R HA 0.235 4.575 4.340 -0.000 0.000 0.282 164 R C 0.033 176.199 176.300 -0.224 0.000 0.969 164 R CA -0.577 55.354 56.100 -0.283 0.000 0.918 164 R CB 1.033 30.828 30.300 -0.841 0.000 1.175 164 R HN 0.656 nan 8.270 nan 0.000 0.464 165 D N 2.697 122.954 120.400 -0.238 0.000 2.183 165 D HA -0.018 4.622 4.640 -0.000 0.000 0.205 165 D C 1.030 177.218 176.300 -0.186 0.000 0.962 165 D CA 0.992 54.888 54.000 -0.172 0.000 0.849 165 D CB 0.181 40.884 40.800 -0.162 0.000 0.978 165 D HN 0.481 nan 8.370 nan 0.000 0.488 166 I N -0.707 119.711 120.570 -0.254 0.000 2.676 166 I HA 0.404 4.574 4.170 -0.000 0.000 0.309 166 I C -2.476 173.470 176.117 -0.285 0.000 0.990 166 I CA -2.367 58.797 61.300 -0.226 0.000 1.168 166 I CB 1.188 39.059 38.000 -0.215 0.000 1.343 166 I HN -0.325 nan 8.210 nan 0.000 0.482 167 P HA -0.016 nan 4.420 nan 0.000 0.267 167 P C -1.305 175.918 177.300 -0.128 0.000 1.200 167 P CA 0.141 63.158 63.100 -0.137 0.000 0.772 167 P CB 0.223 31.890 31.700 -0.056 0.000 0.855 168 W N 1.253 122.531 121.300 -0.036 0.000 2.253 168 W HA 0.055 4.715 4.660 -0.000 0.000 0.322 168 W C 1.147 177.682 176.519 0.027 0.000 1.342 168 W CA -0.032 57.321 57.345 0.012 0.000 1.218 168 W CB 0.237 29.756 29.460 0.098 0.000 1.205 168 W HN 0.349 nan 8.180 nan 0.000 0.551 169 D N 3.786 124.374 120.400 0.314 0.000 2.434 169 D HA -0.095 4.545 4.640 -0.000 0.000 0.252 169 D C 1.054 177.524 176.300 0.283 0.000 1.185 169 D CA 0.440 54.574 54.000 0.224 0.000 0.886 169 D CB 0.946 41.853 40.800 0.177 0.000 1.148 169 D HN 0.450 nan 8.370 nan 0.000 0.483 170 E N 3.335 123.660 120.200 0.208 0.000 2.338 170 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 170 E C 1.424 178.145 176.600 0.202 0.000 1.007 170 E CA 0.648 57.158 56.400 0.183 0.000 0.849 170 E CB 0.195 29.969 29.700 0.123 0.000 0.774 170 E HN 0.512 nan 8.360 nan 0.000 0.506 171 K N 0.189 120.737 120.400 0.246 0.000 2.026 171 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 171 K C 1.840 178.664 176.600 0.373 0.000 1.048 171 K CA 0.968 57.438 56.287 0.304 0.000 0.929 171 K CB -0.327 32.385 32.500 0.353 0.000 0.713 171 K HN 0.026 nan 8.250 nan 0.000 0.439 172 F N 1.513 121.539 119.950 0.126 0.000 2.046 172 F HA -0.184 4.342 4.527 -0.000 0.000 0.297 172 F C 1.634 177.457 175.800 0.038 0.000 1.123 172 F CA 1.495 59.424 58.000 -0.119 0.000 1.199 172 F CB -0.414 38.383 39.000 -0.338 0.000 0.972 172 F HN -0.095 nan 8.300 nan 0.000 0.474 173 L N -0.688 120.563 121.223 0.046 0.000 2.081 173 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 173 L C 2.304 179.133 176.870 -0.069 0.000 1.080 173 L CA 1.872 56.666 54.840 -0.077 0.000 0.754 173 L CB -1.406 40.689 42.059 0.061 0.000 0.893 173 L HN 0.201 nan 8.230 nan 0.000 0.433 174 T N -0.570 114.011 114.554 0.044 0.000 2.708 174 T HA -0.221 4.129 4.350 -0.000 0.000 0.266 174 T C 1.510 176.225 174.700 0.025 0.000 1.037 174 T CA 1.572 63.699 62.100 0.046 0.000 1.146 174 T CB -0.356 68.579 68.868 0.111 0.000 0.865 174 T HN 0.594 nan 8.240 nan 0.000 0.435 175 W N 2.352 123.629 121.300 -0.038 0.000 2.358 175 W HA -0.100 4.560 4.660 -0.000 0.000 0.303 175 W C 1.504 177.939 176.519 -0.140 0.000 1.208 175 W CA 0.744 58.077 57.345 -0.019 0.000 1.274 175 W CB -1.042 28.519 29.460 0.168 0.000 1.138 175 W HN 0.259 nan 8.180 nan 0.000 0.515 176 L N 1.582 122.481 121.223 -0.540 0.000 2.043 176 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 176 L C 2.933 179.499 176.870 -0.508 0.000 1.075 176 L CA 1.889 56.347 54.840 -0.636 0.000 0.752 176 L CB -1.610 40.152 42.059 -0.495 0.000 0.891 176 L HN 0.133 nan 8.230 nan 0.000 0.432 177 G N -0.621 107.972 108.800 -0.345 0.000 2.408 177 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 177 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 177 G C 1.607 176.335 174.900 -0.287 0.000 1.150 177 G CA 0.669 45.612 45.100 -0.262 0.000 0.776 177 G HN 0.475 nan 8.290 nan 0.000 0.542 178 A N 0.346 122.965 122.820 -0.335 0.000 2.235 178 A HA 0.592 4.912 4.320 -0.000 0.000 0.208 178 A C 2.311 179.609 177.584 -0.477 0.000 1.172 178 A CA 1.390 53.234 52.037 -0.322 0.000 0.786 178 A CB -0.158 18.709 19.000 -0.222 0.000 0.804 178 A HN 0.609 nan 8.150 nan 0.000 0.479 179 A N -2.025 120.388 122.820 -0.679 0.000 2.267 179 A HA 0.459 4.779 4.320 -0.000 0.000 0.213 179 A C 1.626 178.960 177.584 -0.417 0.000 1.192 179 A CA 1.124 52.738 52.037 -0.705 0.000 0.851 179 A CB -0.341 18.066 19.000 -0.990 0.000 0.881 179 A HN 1.630 nan 8.150 nan 0.000 0.494 180 G N -1.134 107.463 108.800 -0.339 0.000 2.184 180 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.206 180 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.206 180 G C 0.096 174.868 174.900 -0.214 0.000 0.995 180 G CA -0.095 44.864 45.100 -0.236 0.000 0.651 180 G HN 0.353 nan 8.290 nan 0.000 0.511 181 L N 1.160 122.227 121.223 -0.260 0.000 2.462 181 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 181 L C 1.475 178.236 176.870 -0.182 0.000 1.166 181 L CA 0.336 55.046 54.840 -0.216 0.000 0.880 181 L CB 0.967 42.870 42.059 -0.259 0.000 1.142 181 L HN 0.364 nan 8.230 nan 0.000 0.473 182 E N 2.253 122.371 120.200 -0.137 0.000 2.479 182 E HA 0.218 4.568 4.350 -0.000 0.000 0.193 182 E C 0.013 176.428 176.600 -0.308 0.000 1.049 182 E CA 0.044 56.356 56.400 -0.147 0.000 0.870 182 E CB 0.546 30.229 29.700 -0.030 0.000 0.944 182 E HN 0.760 nan 8.360 nan 0.000 0.492 183 A N 0.454 123.080 122.820 -0.323 0.000 2.594 183 A HA 0.548 4.868 4.320 -0.000 0.000 0.296 183 A C -1.699 175.760 177.584 -0.209 0.000 1.061 183 A CA -0.709 51.085 52.037 -0.405 0.000 0.689 183 A CB 1.104 19.550 19.000 -0.924 0.000 1.280 183 A HN 0.140 nan 8.150 nan 0.000 0.406 184 L N 1.817 122.931 121.223 -0.183 0.000 2.349 184 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 184 L C -0.937 175.720 176.870 -0.354 0.000 0.996 184 L CA -0.990 53.659 54.840 -0.318 0.000 0.825 184 L CB 1.860 43.683 42.059 -0.394 0.000 1.243 184 L HN 0.473 nan 8.230 nan 0.000 0.412 185 V N 3.479 123.156 119.914 -0.395 0.000 2.398 185 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 185 V C -0.573 175.185 176.094 -0.559 0.000 1.026 185 V CA -0.347 61.784 62.300 -0.281 0.000 0.868 185 V CB 1.617 33.391 31.823 -0.082 0.000 0.982 185 V HN 0.361 nan 8.190 nan 0.000 0.443 186 F N 3.594 123.548 119.950 0.007 0.000 2.388 186 F HA 0.493 5.020 4.527 -0.000 0.000 0.358 186 F C 0.721 176.560 175.800 0.064 0.000 1.122 186 F CA -0.600 57.437 58.000 0.063 0.000 1.056 186 F CB 0.715 39.789 39.000 0.123 0.000 1.155 186 F HN 0.460 nan 8.300 nan 0.000 0.461 187 H N 2.778 122.026 119.070 0.296 0.000 2.690 187 H HA 0.150 4.705 4.556 -0.000 0.000 0.365 187 H C 0.400 175.878 175.328 0.250 0.000 1.142 187 H CA 0.446 56.633 56.048 0.231 0.000 1.417 187 H CB 1.398 31.290 29.762 0.217 0.000 1.446 187 H HN 0.620 nan 8.280 nan 0.000 0.599 188 Q N 0.732 120.733 119.800 0.335 0.000 2.245 188 Q HA 0.138 4.478 4.340 -0.000 0.000 0.236 188 Q C -0.185 175.923 176.000 0.181 0.000 0.842 188 Q CA 0.275 56.216 55.803 0.230 0.000 0.945 188 Q CB 1.451 30.291 28.738 0.171 0.000 1.122 188 Q HN 0.604 nan 8.270 nan 0.000 0.506 189 E N 1.384 121.694 120.200 0.183 0.000 2.244 189 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 189 E C -2.370 174.262 176.600 0.053 0.000 0.914 189 E CA -1.993 54.464 56.400 0.095 0.000 0.794 189 E CB 2.153 31.889 29.700 0.060 0.000 1.210 189 E HN -0.074 nan 8.360 nan 0.000 0.414 190 P HA 0.293 nan 4.420 nan 0.000 0.273 190 P C -0.327 176.743 177.300 -0.383 0.000 1.250 190 P CA -0.254 62.742 63.100 -0.174 0.000 0.793 190 P CB 0.800 32.452 31.700 -0.080 0.000 1.011 191 G N -1.511 106.840 108.800 -0.747 0.000 2.698 191 G HA2 0.460 4.419 3.960 -0.000 0.000 0.293 191 G HA3 0.460 4.419 3.960 -0.000 0.000 0.293 191 G C 0.326 175.108 174.900 -0.196 0.000 1.437 191 G CA -0.363 44.539 45.100 -0.329 0.000 0.852 191 G HN 0.470 nan 8.290 nan 0.000 0.499 192 G N -0.039 108.832 108.800 0.118 0.000 3.155 192 G HA2 0.330 4.290 3.960 -0.000 0.000 0.213 192 G HA3 0.330 4.290 3.960 -0.000 0.000 0.213 192 G C 0.976 176.118 174.900 0.403 0.000 1.196 192 G CA 0.952 46.222 45.100 0.284 0.000 0.846 192 G HN 1.056 nan 8.290 nan 0.000 0.516 193 T N -3.390 111.375 114.554 0.352 0.000 2.856 193 T HA 0.193 4.543 4.350 -0.000 0.000 0.306 193 T C 1.114 176.107 174.700 0.488 0.000 1.062 193 T CA -0.648 61.708 62.100 0.428 0.000 1.083 193 T CB 1.146 70.204 68.868 0.317 0.000 0.984 193 T HN 0.115 nan 8.240 nan 0.000 0.542 194 F N 1.538 121.558 119.950 0.117 0.000 2.186 194 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 194 F C 2.724 178.589 175.800 0.107 0.000 1.090 194 F CA 1.479 59.253 58.000 -0.377 0.000 1.307 194 F CB -0.328 38.266 39.000 -0.676 0.000 1.019 194 F HN 0.866 nan 8.300 nan 0.000 0.489 195 T N -2.517 112.089 114.554 0.087 0.000 2.708 195 T HA -0.324 4.026 4.350 -0.000 0.000 0.266 195 T C 1.730 176.543 174.700 0.188 0.000 1.037 195 T CA 1.826 63.918 62.100 -0.014 0.000 1.146 195 T CB -1.158 67.665 68.868 -0.075 0.000 0.865 195 T HN 0.548 nan 8.240 nan 0.000 0.435 196 H N 0.587 119.770 119.070 0.189 0.000 2.353 196 H HA -0.091 4.465 4.556 -0.000 0.000 0.298 196 H C 1.892 177.368 175.328 0.247 0.000 1.103 196 H CA 1.909 58.084 56.048 0.212 0.000 1.293 196 H CB -0.677 29.209 29.762 0.207 0.000 1.372 196 H HN 0.416 nan 8.280 nan 0.000 0.501 197 F N 0.920 121.029 119.950 0.264 0.000 2.161 197 F HA -0.257 4.270 4.527 -0.000 0.000 0.300 197 F C 2.590 178.512 175.800 0.203 0.000 1.089 197 F CA 1.809 59.942 58.000 0.222 0.000 1.282 197 F CB -0.334 38.787 39.000 0.202 0.000 1.010 197 F HN 0.375 nan 8.300 nan 0.000 0.485 198 S N 0.258 116.069 115.700 0.185 0.000 2.406 198 S HA 0.057 4.527 4.470 -0.000 0.000 0.224 198 S C 2.200 176.843 174.600 0.072 0.000 1.030 198 S CA 0.405 58.764 58.200 0.265 0.000 0.958 198 S CB -0.968 62.389 63.200 0.262 0.000 0.811 198 S HN 0.383 nan 8.310 nan 0.000 0.489 199 A N 2.067 124.884 122.820 -0.004 0.000 2.019 199 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 199 A C 2.243 179.662 177.584 -0.275 0.000 1.164 199 A CA 1.555 53.514 52.037 -0.130 0.000 0.644 199 A CB -0.543 18.413 19.000 -0.073 0.000 0.805 199 A HN 0.599 nan 8.150 nan 0.000 0.449 200 R N -1.459 118.844 120.500 -0.329 0.000 2.051 200 R HA 0.033 4.373 4.340 -0.000 0.000 0.218 200 R C 1.918 177.924 176.300 -0.489 0.000 1.188 200 R CA 0.923 56.779 56.100 -0.406 0.000 0.992 200 R CB -0.452 29.599 30.300 -0.416 0.000 0.883 200 R HN 0.621 nan 8.270 nan 0.000 0.444 201 H N -1.238 117.395 119.070 -0.729 0.000 2.561 201 H HA -0.029 4.527 4.556 -0.000 0.000 0.278 201 H C 0.259 174.649 175.328 -1.563 0.000 1.014 201 H CA 1.139 56.491 56.048 -1.160 0.000 1.211 201 H CB 0.352 29.130 29.762 -1.641 0.000 1.365 201 H HN 0.295 nan 8.280 nan 0.000 0.594 202 F N -1.712 118.071 119.950 -0.278 0.000 2.974 202 F HA 0.265 4.792 4.527 -0.000 0.000 0.357 202 F C 1.478 177.049 175.800 -0.381 0.000 1.114 202 F CA 0.170 57.968 58.000 -0.337 0.000 1.099 202 F CB 0.706 39.429 39.000 -0.461 0.000 1.205 202 F HN -0.001 nan 8.300 nan 0.000 0.535 203 G N 1.942 110.599 108.800 -0.239 0.000 2.305 203 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.287 203 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.287 203 G C 0.246 175.002 174.900 -0.241 0.000 1.036 203 G CA 0.142 45.089 45.100 -0.254 0.000 0.887 203 G HN 0.712 nan 8.290 nan 0.000 0.505 204 A N -0.403 122.292 122.820 -0.209 0.000 2.354 204 A HA 0.693 5.013 4.320 -0.000 0.000 0.269 204 A C 0.793 178.280 177.584 -0.163 0.000 1.109 204 A CA -0.446 51.489 52.037 -0.169 0.000 0.800 204 A CB 0.536 19.499 19.000 -0.062 0.000 1.045 204 A HN 0.851 nan 8.150 nan 0.000 0.489 205 L N 2.661 123.697 121.223 -0.311 0.000 2.395 205 L HA 0.295 4.635 4.340 -0.000 0.000 0.268 205 L C 0.935 177.450 176.870 -0.591 0.000 1.223 205 L CA -0.208 54.231 54.840 -0.669 0.000 1.093 205 L CB -0.444 40.614 42.059 -1.668 0.000 1.349 205 L HN 0.801 nan 8.230 nan 0.000 0.427 206 A N 2.181 125.006 122.820 0.010 0.000 2.271 206 A HA 0.642 4.962 4.320 -0.000 0.000 0.288 206 A C -0.407 177.271 177.584 0.156 0.000 1.094 206 A CA -0.370 51.726 52.037 0.097 0.000 0.828 206 A CB 1.318 20.381 19.000 0.106 0.000 1.091 206 A HN 0.700 nan 8.150 nan 0.000 0.493 207 C N -0.171 119.149 119.300 0.033 0.000 3.274 207 C HA 0.529 4.989 4.460 -0.000 0.000 0.415 207 C C -0.507 174.396 174.990 -0.145 0.000 1.009 207 C CA -0.296 58.706 59.018 -0.026 0.000 1.163 207 C CB 0.506 28.250 27.740 0.006 0.000 1.549 207 C HN 0.977 nan 8.230 nan 0.000 0.599 208 T N 6.248 120.703 114.554 -0.166 0.000 2.744 208 T HA 0.570 4.920 4.350 -0.000 0.000 0.291 208 T C -0.460 174.081 174.700 -0.264 0.000 0.957 208 T CA -0.196 61.748 62.100 -0.259 0.000 1.002 208 T CB 0.624 69.366 68.868 -0.209 0.000 0.919 208 T HN 0.462 nan 8.240 nan 0.000 0.468 209 L N 3.934 124.988 121.223 -0.282 0.000 2.275 209 L HA 0.368 4.708 4.340 -0.000 0.000 0.288 209 L C 0.632 177.310 176.870 -0.320 0.000 1.046 209 L CA -0.195 54.470 54.840 -0.292 0.000 0.805 209 L CB 0.977 42.902 42.059 -0.223 0.000 1.193 209 L HN 0.489 nan 8.230 nan 0.000 0.426 210 E N 4.492 124.395 120.200 -0.495 0.000 2.042 210 E HA 0.185 4.535 4.350 -0.000 0.000 0.260 210 E C 0.170 176.526 176.600 -0.407 0.000 0.975 210 E CA -0.396 55.692 56.400 -0.520 0.000 0.799 210 E CB 1.040 30.019 29.700 -1.201 0.000 1.131 210 E HN 0.398 nan 8.360 nan 0.000 0.423 211 L N 1.382 122.418 121.223 -0.311 0.000 2.711 211 L HA 0.034 4.374 4.340 -0.000 0.000 0.242 211 L C 1.407 178.157 176.870 -0.201 0.000 1.153 211 L CA 0.859 55.438 54.840 -0.435 0.000 0.898 211 L CB -2.128 39.347 42.059 -0.974 0.000 1.044 211 L HN 0.643 nan 8.230 nan 0.000 0.437 212 G N 1.544 110.316 108.800 -0.048 0.000 2.583 212 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.292 212 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.292 212 G C 0.315 175.318 174.900 0.172 0.000 1.203 212 G CA 0.374 45.531 45.100 0.095 0.000 0.987 212 G HN 0.605 nan 8.290 nan 0.000 0.554 213 K N 0.291 120.802 120.400 0.185 0.000 2.579 213 K HA 0.371 4.691 4.320 -0.000 0.000 0.277 213 K C -0.040 176.704 176.600 0.239 0.000 0.985 213 K CA 1.059 57.458 56.287 0.186 0.000 1.088 213 K CB -0.015 32.584 32.500 0.166 0.000 0.836 213 K HN 2.137 nan 8.250 nan 0.000 0.487 214 A N 3.711 126.608 122.820 0.129 0.000 2.517 214 A HA 0.524 4.844 4.320 -0.000 0.000 0.297 214 A C -0.695 176.893 177.584 0.007 0.000 1.050 214 A CA -1.177 50.900 52.037 0.067 0.000 0.694 214 A CB 1.060 20.134 19.000 0.122 0.000 1.277 214 A HN 0.792 nan 8.150 nan 0.000 0.400 223 R N 0.571 121.090 120.500 0.033 0.000 3.982 223 R HA -0.272 4.068 4.340 -0.000 0.000 0.360 223 R C 1.317 177.703 176.300 0.143 0.000 0.241 223 R CA 2.061 58.202 56.100 0.068 0.000 1.177 223 R CB -1.699 28.628 30.300 0.046 0.000 1.024 223 R HN 0.664 nan 8.270 nan 0.000 0.550 224 Q N 0.542 120.469 119.800 0.211 0.000 2.508 224 Q HA 0.134 4.474 4.340 -0.000 0.000 0.214 224 Q C 1.671 177.796 176.000 0.208 0.000 0.979 224 Q CA 1.280 57.194 55.803 0.186 0.000 0.911 224 Q CB -0.165 28.669 28.738 0.159 0.000 0.969 224 Q HN 0.440 nan 8.270 nan 0.000 0.504 225 F N -1.241 118.701 119.950 -0.014 0.000 2.797 225 F HA 0.141 4.668 4.527 -0.000 0.000 0.302 225 F C 1.831 177.621 175.800 -0.017 0.000 1.130 225 F CA -0.190 57.801 58.000 -0.015 0.000 1.387 225 F CB 0.102 39.102 39.000 -0.001 0.000 1.107 225 F HN 0.115 nan 8.300 nan 0.000 0.577 226 A N 0.317 123.230 122.820 0.156 0.000 1.825 226 A HA -0.174 4.146 4.320 -0.000 0.000 0.214 226 A C 2.331 179.930 177.584 0.025 0.000 1.206 226 A CA 1.740 53.824 52.037 0.078 0.000 0.609 226 A CB -1.274 17.758 19.000 0.054 0.000 0.851 226 A HN 0.177 nan 8.150 nan 0.000 0.445 227 V N 0.038 119.946 119.914 -0.010 0.000 2.277 227 V HA -0.285 3.835 4.120 -0.000 0.000 0.253 227 V C 2.692 178.720 176.094 -0.110 0.000 1.067 227 V CA 3.561 65.823 62.300 -0.063 0.000 1.047 227 V CB -0.933 30.837 31.823 -0.088 0.000 0.649 227 V HN 0.790 nan 8.190 nan 0.000 0.447 228 T N -1.141 113.335 114.554 -0.129 0.000 2.904 228 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 228 T C 1.853 176.520 174.700 -0.055 0.000 1.059 228 T CA 1.852 63.846 62.100 -0.176 0.000 1.137 228 T CB -0.437 68.293 68.868 -0.230 0.000 0.879 228 T HN 0.754 nan 8.240 nan 0.000 0.467 229 A N 1.354 124.181 122.820 0.011 0.000 1.930 229 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 229 A C 2.728 180.349 177.584 0.060 0.000 1.175 229 A CA 2.160 54.236 52.037 0.065 0.000 0.627 229 A CB -0.994 18.061 19.000 0.091 0.000 0.815 229 A HN 0.763 nan 8.150 nan 0.000 0.443 230 S N 0.401 116.120 115.700 0.032 0.000 2.368 230 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 230 S C 2.162 176.798 174.600 0.059 0.000 1.029 230 S CA 1.280 59.500 58.200 0.034 0.000 0.988 230 S CB -0.840 62.367 63.200 0.011 0.000 0.838 230 S HN 0.887 nan 8.310 nan 0.000 0.462 231 A N 2.508 125.338 122.820 0.017 0.000 1.873 231 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 231 A C 2.276 180.161 177.584 0.501 0.000 1.193 231 A CA 1.776 53.843 52.037 0.051 0.000 0.629 231 A CB -1.065 17.636 19.000 -0.499 0.000 0.826 231 A HN 0.588 nan 8.150 nan 0.000 0.447 232 I N -0.352 120.511 120.570 0.489 0.000 2.264 232 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 232 I C 2.977 179.144 176.117 0.083 0.000 1.111 232 I CA 0.980 62.505 61.300 0.375 0.000 1.382 232 I CB -0.532 37.597 38.000 0.216 0.000 1.060 232 I HN 0.408 nan 8.210 nan 0.000 0.418 233 A N 1.145 124.016 122.820 0.085 0.000 1.851 233 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 233 A C 2.613 180.200 177.584 0.005 0.000 1.195 233 A CA 2.293 54.347 52.037 0.029 0.000 0.622 233 A CB -1.061 17.963 19.000 0.041 0.000 0.831 233 A HN 0.431 nan 8.150 nan 0.000 0.444 234 A N -0.376 122.475 122.820 0.052 0.000 1.859 234 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 234 A C 2.253 179.807 177.584 -0.050 0.000 1.198 234 A CA 1.753 53.814 52.037 0.040 0.000 0.629 234 A CB -0.913 18.148 19.000 0.102 0.000 0.830 234 A HN 0.607 nan 8.150 nan 0.000 0.446 235 L N -0.603 120.547 121.223 -0.121 0.000 1.997 235 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 235 L C 2.610 179.093 176.870 -0.645 0.000 1.074 235 L CA 2.171 56.703 54.840 -0.513 0.000 0.763 235 L CB -0.429 41.036 42.059 -0.991 0.000 0.890 235 L HN 0.490 nan 8.230 nan 0.000 0.434 236 L N -0.353 120.571 121.223 -0.498 0.000 2.127 236 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 236 L C 2.407 179.212 176.870 -0.108 0.000 1.089 236 L CA 1.593 56.210 54.840 -0.372 0.000 0.757 236 L CB -0.428 41.509 42.059 -0.202 0.000 0.899 236 L HN 0.423 nan 8.230 nan 0.000 0.434 237 S N -1.162 114.498 115.700 -0.066 0.000 2.605 237 S HA 0.243 4.713 4.470 -0.000 0.000 0.217 237 S C 1.454 176.087 174.600 0.054 0.000 0.958 237 S CA 0.198 58.409 58.200 0.019 0.000 0.919 237 S CB 0.461 63.670 63.200 0.016 0.000 0.780 237 S HN 0.514 nan 8.310 nan 0.000 0.507 238 G N 1.236 110.076 108.800 0.067 0.000 2.155 238 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 238 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 238 G C 0.118 175.057 174.900 0.066 0.000 0.983 238 G CA 0.377 45.547 45.100 0.116 0.000 0.676 238 G HN 0.517 nan 8.290 nan 0.000 0.528 239 E N 0.000 120.222 120.200 0.037 0.000 3.570 239 E HA 0.675 5.025 4.350 -0.000 0.000 0.298 239 E C 0.579 177.215 176.600 0.060 0.000 1.489 239 E CA 0.321 56.748 56.400 0.045 0.000 1.457 239 E CB 0.472 30.197 29.700 0.041 0.000 1.247 239 E HN 0.292 nan 8.360 nan 0.000 0.778 240 S N -1.247 114.497 115.700 0.072 0.000 2.643 240 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 240 S C -1.272 173.383 174.600 0.093 0.000 1.166 240 S CA -0.672 57.586 58.200 0.096 0.000 0.815 240 S CB 2.078 65.331 63.200 0.087 0.000 1.139 240 S HN 0.351 nan 8.310 nan 0.000 0.472 241 V N -0.267 119.710 119.914 0.105 0.000 3.234 241 V HA 0.793 4.913 4.120 -0.000 0.000 0.280 241 V C -1.468 174.668 176.094 0.069 0.000 1.580 241 V CA 0.229 62.572 62.300 0.073 0.000 1.032 241 V CB 1.822 33.681 31.823 0.060 0.000 1.203 241 V HN 1.341 nan 8.190 nan 0.000 0.459 242 G N 3.430 112.252 108.800 0.036 0.000 2.741 242 G HA2 0.599 4.559 3.960 -0.000 0.000 0.293 242 G HA3 0.599 4.559 3.960 -0.000 0.000 0.293 242 G C -0.272 174.627 174.900 -0.002 0.000 1.457 242 G CA -0.212 44.905 45.100 0.027 0.000 1.098 242 G HN 2.118 nan 8.290 nan 0.000 0.536 243 I N 2.279 122.838 120.570 -0.019 0.000 3.027 243 I HA -0.244 3.926 4.170 -0.000 0.000 0.126 243 I C 1.145 177.237 176.117 -0.041 0.000 0.916 243 I CA 0.503 61.779 61.300 -0.040 0.000 2.774 243 I CB 0.074 38.057 38.000 -0.029 0.000 0.809 243 I HN 0.633 nan 8.210 nan 0.000 0.349 244 V N 4.510 124.388 119.914 -0.060 0.000 3.488 244 V HA -0.009 4.111 4.120 -0.000 0.000 0.273 244 V C 1.504 177.570 176.094 -0.046 0.000 1.209 244 V CA 1.557 63.825 62.300 -0.053 0.000 1.179 244 V CB -1.259 30.521 31.823 -0.071 0.000 0.842 244 V HN 0.991 nan 8.190 nan 0.000 0.515 245 R N -1.357 119.115 120.500 -0.046 0.000 5.157 245 R HA 0.255 4.595 4.340 -0.000 0.000 0.038 245 R C 0.349 176.627 176.300 -0.038 0.000 0.793 245 R CA 0.289 56.366 56.100 -0.039 0.000 1.875 245 R CB 0.107 30.381 30.300 -0.043 0.000 1.170 245 R HN 0.280 nan 8.270 nan 0.000 0.436 246 T N 1.378 115.904 114.554 -0.048 0.000 2.932 246 T HA 0.519 4.869 4.350 -0.000 0.000 0.318 246 T C -3.000 171.663 174.700 -0.062 0.000 1.265 246 T CA -1.528 60.544 62.100 -0.047 0.000 1.036 246 T CB 1.945 70.789 68.868 -0.040 0.000 1.209 246 T HN 0.054 nan 8.240 nan 0.000 0.484 247 P HA 0.224 nan 4.420 nan 0.000 0.264 247 P C -2.384 174.859 177.300 -0.094 0.000 1.183 247 P CA -0.655 62.402 63.100 -0.072 0.000 0.763 247 P CB 0.004 31.672 31.700 -0.054 0.000 0.807 248 P HA 0.104 nan 4.420 nan 0.000 0.275 248 P C -0.490 176.705 177.300 -0.175 0.000 1.228 248 P CA -0.307 62.698 63.100 -0.160 0.000 0.786 248 P CB 0.576 32.164 31.700 -0.186 0.000 0.927 249 L N 3.084 124.162 121.223 -0.241 0.000 2.479 249 L HA 0.138 4.478 4.340 -0.000 0.000 0.270 249 L C 1.479 178.169 176.870 -0.300 0.000 1.236 249 L CA 0.858 55.513 54.840 -0.309 0.000 0.823 249 L CB -0.476 41.324 42.059 -0.433 0.000 1.098 249 L HN 0.399 nan 8.230 nan 0.000 0.500 250 R N 1.143 121.439 120.500 -0.340 0.000 2.686 250 R HA 0.618 4.958 4.340 -0.000 0.000 0.286 250 R C -1.517 174.627 176.300 -0.259 0.000 0.969 250 R CA -0.720 55.311 56.100 -0.115 0.000 0.898 250 R CB 1.791 32.155 30.300 0.106 0.000 1.183 250 R HN 0.404 nan 8.270 nan 0.000 0.456 251 Y N 0.367 120.716 120.300 0.081 0.000 2.638 251 Y HA 0.527 5.077 4.550 -0.000 0.000 0.339 251 Y C -0.267 175.731 175.900 0.164 0.000 1.084 251 Y CA -1.207 56.937 58.100 0.072 0.000 1.068 251 Y CB 2.114 40.591 38.460 0.029 0.000 1.294 251 Y HN 0.491 nan 8.280 nan 0.000 0.480 252 R N -0.381 120.296 120.500 0.295 0.000 2.604 252 R HA 0.712 5.052 4.340 -0.000 0.000 0.281 252 R C -1.631 174.733 176.300 0.106 0.000 1.020 252 R CA -1.171 55.060 56.100 0.218 0.000 0.899 252 R CB 1.273 31.692 30.300 0.199 0.000 1.205 252 R HN 0.515 nan 8.270 nan 0.000 0.450 253 V N 1.461 121.411 119.914 0.060 0.000 2.673 253 V HA 0.185 4.305 4.120 -0.000 0.000 0.303 253 V C 0.910 177.033 176.094 0.048 0.000 1.046 253 V CA 0.317 62.630 62.300 0.021 0.000 1.126 253 V CB 1.087 32.933 31.823 0.037 0.000 0.934 253 V HN 0.839 nan 8.190 nan 0.000 0.487 254 V N 0.756 120.678 119.914 0.012 0.000 3.484 254 V HA 0.479 4.599 4.120 -0.000 0.000 0.252 254 V C 0.714 176.847 176.094 0.066 0.000 1.282 254 V CA 0.807 63.115 62.300 0.013 0.000 1.104 254 V CB -0.201 31.538 31.823 -0.140 0.000 0.868 254 V HN 1.456 nan 8.190 nan 0.000 0.457 255 S N 0.704 116.437 115.700 0.055 0.000 2.567 255 S HA 0.610 5.080 4.470 -0.000 0.000 0.270 255 S C -1.519 173.112 174.600 0.052 0.000 1.152 255 S CA -0.578 57.671 58.200 0.081 0.000 0.835 255 S CB 1.813 65.081 63.200 0.113 0.000 1.115 255 S HN 0.784 nan 8.310 nan 0.000 0.459 256 Q N 1.575 121.415 119.800 0.066 0.000 2.303 256 Q HA 0.502 4.842 4.340 -0.000 0.000 0.267 256 Q C -1.098 174.891 176.000 -0.020 0.000 1.011 256 Q CA -0.691 55.124 55.803 0.020 0.000 0.740 256 Q CB 0.888 29.661 28.738 0.059 0.000 1.250 256 Q HN 0.760 nan 8.270 nan 0.000 0.458 257 I N 3.213 123.703 120.570 -0.134 0.000 2.618 257 I HA 0.127 4.297 4.170 -0.000 0.000 0.284 257 I C 0.299 176.202 176.117 -0.357 0.000 1.146 257 I CA 0.712 61.778 61.300 -0.390 0.000 1.425 257 I CB 0.492 38.234 38.000 -0.429 0.000 1.383 257 I HN 0.746 nan 8.210 nan 0.000 0.562 258 T N 3.062 117.339 114.554 -0.461 0.000 2.900 258 T HA 0.674 5.024 4.350 -0.000 0.000 0.303 258 T C -0.613 173.739 174.700 -0.581 0.000 1.142 258 T CA -1.248 60.616 62.100 -0.393 0.000 1.007 258 T CB 1.961 70.742 68.868 -0.145 0.000 1.156 258 T HN 0.733 nan 8.240 nan 0.000 0.490 259 R N 0.667 120.763 120.500 -0.673 0.000 2.589 259 R HA 0.719 5.058 4.340 -0.000 0.000 0.293 259 R C -0.057 176.241 176.300 -0.003 0.000 0.963 259 R CA -0.714 55.034 56.100 -0.588 0.000 0.905 259 R CB 0.725 30.438 30.300 -0.979 0.000 1.144 259 R HN 0.953 nan 8.270 nan 0.000 0.459 260 H N 0.244 119.284 119.070 -0.051 0.000 3.124 260 H HA 0.323 4.879 4.556 -0.000 0.000 0.250 260 H C -1.166 174.200 175.328 0.063 0.000 1.184 260 H CA -0.573 55.488 56.048 0.021 0.000 1.013 260 H CB 0.001 29.799 29.762 0.061 0.000 1.891 260 H HN 0.504 nan 8.280 nan 0.000 0.687 261 S N 1.603 117.278 115.700 -0.042 0.000 2.542 261 S HA 0.306 4.776 4.470 -0.000 0.000 0.276 261 S C -2.375 172.268 174.600 0.072 0.000 1.148 261 S CA -0.842 57.323 58.200 -0.059 0.000 0.886 261 S CB 2.097 65.176 63.200 -0.202 0.000 1.109 261 S HN -0.018 nan 8.310 nan 0.000 0.458 262 P HA -0.033 nan 4.420 nan 0.000 0.231 262 P C 1.042 178.405 177.300 0.104 0.000 1.158 262 P CA 0.867 64.018 63.100 0.086 0.000 0.763 262 P CB -0.242 31.487 31.700 0.048 0.000 0.805 263 S N -1.699 114.059 115.700 0.097 0.000 2.561 263 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 263 S C 0.548 175.236 174.600 0.146 0.000 0.977 263 S CA -0.611 57.643 58.200 0.091 0.000 0.926 263 S CB -1.204 62.030 63.200 0.057 0.000 0.769 263 S HN 0.015 nan 8.310 nan 0.000 0.533 264 F N 2.776 122.772 119.950 0.077 0.000 2.518 264 F HA 0.475 5.002 4.527 -0.000 0.000 0.359 264 F C 0.413 176.283 175.800 0.118 0.000 1.118 264 F CA -0.250 57.831 58.000 0.136 0.000 1.287 264 F CB 0.459 39.540 39.000 0.136 0.000 1.132 264 F HN 0.277 nan 8.300 nan 0.000 0.587 270 S N 0.990 116.639 115.700 -0.085 0.000 2.512 270 S HA -0.169 4.301 4.470 -0.000 0.000 0.253 270 S C 0.550 175.018 174.600 -0.221 0.000 0.984 270 S CA 1.805 59.910 58.200 -0.159 0.000 0.962 270 S CB -0.408 62.728 63.200 -0.107 0.000 0.747 270 S HN 0.971 nan 8.310 nan 0.000 0.525 271 D N -0.172 120.137 120.400 -0.151 0.000 2.804 271 D HA 0.123 4.763 4.640 -0.000 0.000 0.308 271 D C -0.730 175.523 176.300 -0.078 0.000 1.371 271 D CA -0.401 53.519 54.000 -0.133 0.000 0.823 271 D CB -0.282 40.476 40.800 -0.070 0.000 1.126 271 D HN 0.087 nan 8.370 nan 0.000 0.467 272 T N 1.352 115.855 114.554 -0.085 0.000 2.901 272 T HA 0.232 4.582 4.350 -0.000 0.000 0.301 272 T C 0.903 175.707 174.700 0.174 0.000 1.012 272 T CA -0.279 61.886 62.100 0.107 0.000 1.135 272 T CB 1.201 70.244 68.868 0.291 0.000 0.936 272 T HN 0.138 nan 8.240 nan 0.000 0.539 273 L N 3.392 124.724 121.223 0.182 0.000 2.439 273 L HA 0.235 4.575 4.340 -0.000 0.000 0.269 273 L C 1.118 178.122 176.870 0.223 0.000 1.179 273 L CA -0.467 54.478 54.840 0.176 0.000 0.828 273 L CB 0.119 42.254 42.059 0.126 0.000 1.106 273 L HN 0.656 nan 8.230 nan 0.000 0.467 274 N N 1.611 120.414 118.700 0.172 0.000 2.453 274 N HA 0.328 5.068 4.740 -0.000 0.000 0.253 274 N C -0.693 174.819 175.510 0.004 0.000 1.252 274 N CA -0.112 52.919 53.050 -0.032 0.000 0.917 274 N CB 0.299 38.687 38.487 -0.166 0.000 1.117 274 N HN 0.319 nan 8.380 nan 0.000 0.442 278 F N 1.680 121.483 119.950 -0.245 0.000 2.828 278 F HA 0.185 4.712 4.527 -0.000 0.000 0.355 278 F C 1.007 176.741 175.800 -0.110 0.000 1.200 278 F CA -0.548 57.376 58.000 -0.128 0.000 1.062 278 F CB 1.674 40.621 39.000 -0.088 0.000 1.351 278 F HN 0.241 nan 8.300 nan 0.000 0.504 279 E N 2.241 122.433 120.200 -0.013 0.000 2.485 279 E HA -0.118 4.232 4.350 -0.000 0.000 0.266 279 E C -0.079 176.553 176.600 0.054 0.000 1.090 279 E CA -0.318 56.083 56.400 0.002 0.000 0.987 279 E CB 0.694 30.381 29.700 -0.022 0.000 0.974 279 E HN 0.581 nan 8.360 nan 0.000 0.455 280 K N -0.012 120.415 120.400 0.046 0.000 2.436 280 K HA 0.128 4.448 4.320 -0.000 0.000 0.275 280 K C 0.980 177.608 176.600 0.046 0.000 0.999 280 K CA 1.053 57.373 56.287 0.055 0.000 0.980 280 K CB -0.150 32.375 32.500 0.042 0.000 0.919 280 K HN 0.737 nan 8.250 nan 0.000 0.484 281 G N 2.220 111.050 108.800 0.049 0.000 2.299 281 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.237 281 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.237 281 G C 0.128 175.055 174.900 0.046 0.000 1.027 281 G CA 0.280 45.402 45.100 0.037 0.000 0.619 281 G HN 0.695 nan 8.290 nan 0.000 0.513 282 T N 1.849 116.448 114.554 0.074 0.000 2.905 282 T HA 0.313 4.663 4.350 -0.000 0.000 0.299 282 T C 0.390 175.138 174.700 0.079 0.000 1.024 282 T CA 0.412 62.573 62.100 0.102 0.000 1.151 282 T CB 1.450 70.439 68.868 0.201 0.000 0.987 282 T HN 0.684 nan 8.240 nan 0.000 0.535 283 L N 5.501 126.746 121.223 0.038 0.000 2.342 283 L HA 0.250 4.590 4.340 -0.000 0.000 0.285 283 L C 0.963 177.829 176.870 -0.008 0.000 1.095 283 L CA 0.149 54.973 54.840 -0.028 0.000 0.843 283 L CB -0.101 41.866 42.059 -0.154 0.000 1.201 283 L HN 0.683 nan 8.230 nan 0.000 0.445 284 L N 5.063 126.307 121.223 0.034 0.000 2.156 284 L HA 0.228 4.568 4.340 -0.000 0.000 0.208 284 L C 1.018 177.921 176.870 0.054 0.000 1.095 284 L CA 0.861 55.708 54.840 0.011 0.000 0.770 284 L CB -0.572 41.477 42.059 -0.018 0.000 0.914 284 L HN 0.838 nan 8.230 nan 0.000 0.439 285 A N -0.561 122.323 122.820 0.107 0.000 2.428 285 A HA 0.610 4.930 4.320 -0.000 0.000 0.304 285 A C -1.797 175.952 177.584 0.275 0.000 1.085 285 A CA -0.543 51.571 52.037 0.129 0.000 0.605 285 A CB 0.990 19.997 19.000 0.011 0.000 1.393 285 A HN 0.117 nan 8.150 nan 0.000 0.541 286 Q N -0.198 119.757 119.800 0.258 0.000 2.574 286 Q HA 0.522 4.862 4.340 -0.000 0.000 0.265 286 Q C -1.446 174.716 176.000 0.271 0.000 0.975 286 Q CA -0.688 55.258 55.803 0.238 0.000 0.923 286 Q CB 1.512 30.268 28.738 0.029 0.000 1.518 286 Q HN 0.643 nan 8.270 nan 0.000 0.401 287 D N 1.627 122.245 120.400 0.364 0.000 3.519 287 D HA 0.359 4.999 4.640 -0.000 0.000 0.203 287 D C 0.970 177.375 176.300 0.175 0.000 1.117 287 D CA 0.573 54.809 54.000 0.393 0.000 1.295 287 D CB 0.730 41.920 40.800 0.649 0.000 0.943 287 D HN 0.585 nan 8.370 nan 0.000 0.220 288 G N 0.253 109.137 108.800 0.139 0.000 2.688 288 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.211 288 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.211 288 G C 1.190 176.117 174.900 0.045 0.000 1.399 288 G CA 0.915 46.052 45.100 0.062 0.000 0.901 288 G HN 0.512 nan 8.290 nan 0.000 0.555 289 E N 0.400 120.622 120.200 0.037 0.000 2.385 289 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 289 E C 0.052 176.616 176.600 -0.059 0.000 1.013 289 E CA -0.242 56.156 56.400 -0.004 0.000 0.866 289 E CB 0.005 29.706 29.700 0.002 0.000 0.832 289 E HN 0.282 nan 8.360 nan 0.000 0.500 290 E N 1.430 121.584 120.200 -0.077 0.000 2.604 290 E HA -0.148 4.202 4.350 -0.000 0.000 0.267 290 E C 0.226 176.600 176.600 -0.376 0.000 0.970 290 E CA 0.897 57.099 56.400 -0.329 0.000 0.956 290 E CB 0.341 29.801 29.700 -0.400 0.000 0.939 290 E HN 0.361 nan 8.360 nan 0.000 0.465 291 R N 1.577 121.773 120.500 -0.506 0.000 2.638 291 R HA 0.197 4.537 4.340 -0.000 0.000 0.269 291 R C -0.710 175.452 176.300 -0.231 0.000 1.393 291 R CA -0.578 55.353 56.100 -0.282 0.000 1.531 291 R CB -0.708 29.501 30.300 -0.151 0.000 1.327 291 R HN 0.095 nan 8.270 nan 0.000 0.709 292 F N 1.666 121.635 119.950 0.031 0.000 2.408 292 F HA -0.010 4.517 4.527 -0.000 0.000 0.361 292 F C 0.999 176.797 175.800 -0.004 0.000 1.108 292 F CA 0.724 58.743 58.000 0.031 0.000 0.982 292 F CB 0.053 39.093 39.000 0.067 0.000 0.980 292 F HN 0.184 nan 8.300 nan 0.000 0.557 293 T N 2.630 117.255 114.554 0.118 0.000 2.893 293 T HA 0.485 4.835 4.350 -0.000 0.000 0.293 293 T C -0.533 174.220 174.700 0.088 0.000 1.027 293 T CA -0.785 61.361 62.100 0.077 0.000 0.988 293 T CB 1.061 69.947 68.868 0.030 0.000 1.043 293 T HN 0.143 nan 8.240 nan 0.000 0.461 294 V N 5.836 125.804 119.914 0.089 0.000 2.441 294 V HA 0.110 4.230 4.120 -0.000 0.000 0.279 294 V C 1.836 177.994 176.094 0.106 0.000 0.990 294 V CA 1.065 63.432 62.300 0.110 0.000 1.116 294 V CB 0.060 31.951 31.823 0.113 0.000 0.977 294 V HN 1.089 nan 8.190 nan 0.000 0.470 295 T N 1.092 115.728 114.554 0.135 0.000 3.163 295 T HA 0.192 4.542 4.350 -0.000 0.000 0.252 295 T C 0.490 175.158 174.700 -0.055 0.000 1.056 295 T CA -0.003 62.123 62.100 0.043 0.000 0.947 295 T CB -0.287 68.591 68.868 0.016 0.000 1.016 295 T HN 0.664 nan 8.240 nan 0.000 0.554 296 H N 0.756 119.854 119.070 0.048 0.000 2.771 296 H HA 0.294 4.850 4.556 -0.000 0.000 0.367 296 H C 0.304 175.660 175.328 0.046 0.000 1.172 296 H CA -0.758 55.322 56.048 0.054 0.000 1.186 296 H CB 2.051 31.857 29.762 0.074 0.000 1.790 296 H HN 0.067 nan 8.280 nan 0.000 0.556 297 D N 0.606 121.108 120.400 0.171 0.000 2.177 297 D HA -0.128 4.512 4.640 -0.000 0.000 0.189 297 D C 0.300 176.655 176.300 0.093 0.000 1.002 297 D CA 1.579 55.643 54.000 0.108 0.000 0.845 297 D CB 0.207 41.075 40.800 0.114 0.000 0.960 297 D HN 0.033 nan 8.370 nan 0.000 0.447 298 V N 1.190 121.170 119.914 0.109 0.000 2.610 298 V HA 0.155 4.275 4.120 -0.000 0.000 0.288 298 V C -0.632 175.449 176.094 -0.022 0.000 1.055 298 V CA -0.600 61.701 62.300 0.001 0.000 0.902 298 V CB 2.209 33.999 31.823 -0.055 0.000 1.030 298 V HN -0.014 nan 8.190 nan 0.000 0.448 299 E N 3.273 123.452 120.200 -0.035 0.000 2.227 299 E HA 0.674 5.024 4.350 -0.000 0.000 0.268 299 E C -1.604 174.915 176.600 -0.134 0.000 0.990 299 E CA -0.672 55.740 56.400 0.020 0.000 0.856 299 E CB 2.090 31.816 29.700 0.044 0.000 1.159 299 E HN 0.583 nan 8.360 nan 0.000 0.401 300 Y N -0.427 119.892 120.300 0.032 0.000 2.509 300 Y HA 0.369 4.919 4.550 -0.000 0.000 0.341 300 Y C -0.043 175.706 175.900 -0.252 0.000 1.038 300 Y CA -1.095 56.989 58.100 -0.026 0.000 1.089 300 Y CB 1.158 39.599 38.460 -0.031 0.000 1.241 300 Y HN 0.173 nan 8.280 nan 0.000 0.468 301 V N 3.150 122.958 119.914 -0.178 0.000 2.617 301 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 301 V C -0.865 174.779 176.094 -0.749 0.000 1.048 301 V CA -0.735 61.256 62.300 -0.514 0.000 0.964 301 V CB 1.571 33.024 31.823 -0.617 0.000 1.004 301 V HN 0.553 nan 8.190 nan 0.000 0.466 302 L N 3.945 124.653 121.223 -0.859 0.000 2.516 302 L HA 0.650 4.990 4.340 -0.000 0.000 0.267 302 L C -1.290 175.180 176.870 -0.666 0.000 0.957 302 L CA 0.027 54.406 54.840 -0.767 0.000 0.860 302 L CB 1.583 43.234 42.059 -0.680 0.000 1.265 302 L HN 0.480 nan 8.230 nan 0.000 0.403 303 F N 4.898 124.761 119.950 -0.146 0.000 2.432 303 F HA 0.700 5.227 4.527 -0.000 0.000 0.329 303 F C -1.650 174.143 175.800 -0.012 0.000 1.076 303 F CA -1.738 56.219 58.000 -0.071 0.000 1.018 303 F CB 0.787 39.754 39.000 -0.055 0.000 1.201 303 F HN 0.390 nan 8.300 nan 0.000 0.489 304 P HA -0.019 nan 4.420 nan 0.000 0.267 304 P C 0.206 177.569 177.300 0.105 0.000 1.205 304 P CA 0.146 63.321 63.100 0.126 0.000 0.765 304 P CB 0.727 32.471 31.700 0.073 0.000 0.828 305 N N 3.032 121.807 118.700 0.125 0.000 2.049 305 N HA -0.109 4.631 4.740 -0.000 0.000 0.198 305 N C -1.183 174.260 175.510 -0.111 0.000 1.030 305 N CA 0.705 53.802 53.050 0.078 0.000 0.870 305 N CB -0.717 37.883 38.487 0.188 0.000 1.045 305 N HN 0.441 nan 8.380 nan 0.000 0.434 306 P HA 0.144 nan 4.420 nan 0.000 0.286 306 P C -0.902 176.290 177.300 -0.179 0.000 1.269 306 P CA 0.222 63.084 63.100 -0.398 0.000 0.787 306 P CB 0.992 32.331 31.700 -0.601 0.000 0.920 307 L N 3.758 124.894 121.223 -0.144 0.000 2.278 307 L HA 0.325 4.665 4.340 -0.000 0.000 0.287 307 L C 0.031 176.845 176.870 -0.094 0.000 1.072 307 L CA -0.769 54.013 54.840 -0.097 0.000 0.819 307 L CB 1.090 43.099 42.059 -0.083 0.000 1.176 307 L HN 0.126 nan 8.230 nan 0.000 0.435 308 V N 2.875 122.739 119.914 -0.083 0.000 2.409 308 V HA 0.308 4.428 4.120 -0.000 0.000 0.291 308 V C 0.943 177.000 176.094 -0.062 0.000 1.020 308 V CA -0.336 61.918 62.300 -0.078 0.000 0.848 308 V CB 1.363 33.132 31.823 -0.091 0.000 0.990 308 V HN 0.934 nan 8.190 nan 0.000 0.430 309 A N 5.073 127.861 122.820 -0.053 0.000 1.873 309 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 309 A C 1.144 178.709 177.584 -0.030 0.000 1.193 309 A CA 1.577 53.591 52.037 -0.039 0.000 0.629 309 A CB -0.292 18.688 19.000 -0.033 0.000 0.826 309 A HN 0.714 nan 8.150 nan 0.000 0.447 310 L N 0.475 121.676 121.223 -0.037 0.000 2.828 310 L HA 0.419 4.759 4.340 -0.000 0.000 0.233 310 L C 0.584 177.417 176.870 -0.063 0.000 1.250 310 L CA -0.521 54.299 54.840 -0.034 0.000 1.125 310 L CB 0.393 42.436 42.059 -0.027 0.000 1.432 310 L HN 0.313 nan 8.230 nan 0.000 0.444 311 G N -0.473 108.283 108.800 -0.074 0.000 2.389 311 G HA2 0.390 4.349 3.960 -0.000 0.000 0.317 311 G HA3 0.390 4.349 3.960 -0.000 0.000 0.317 311 G C 0.441 175.253 174.900 -0.146 0.000 1.137 311 G CA -0.517 44.516 45.100 -0.112 0.000 0.870 311 G HN 0.190 nan 8.290 nan 0.000 0.496 312 L N 0.792 121.902 121.223 -0.189 0.000 1.988 312 L HA 0.113 4.453 4.340 -0.000 0.000 0.207 312 L C 1.687 178.420 176.870 -0.228 0.000 1.071 312 L CA 1.161 55.873 54.840 -0.213 0.000 0.744 312 L CB -0.371 41.533 42.059 -0.259 0.000 0.893 312 L HN 0.586 nan 8.230 nan 0.000 0.433 313 R N 0.111 120.501 120.500 -0.183 0.000 2.404 313 R HA 0.304 4.644 4.340 -0.000 0.000 0.315 313 R C 0.579 176.816 176.300 -0.104 0.000 1.032 313 R CA 0.658 56.680 56.100 -0.130 0.000 0.992 313 R CB -0.759 29.498 30.300 -0.071 0.000 0.959 313 R HN 0.210 nan 8.270 nan 0.000 0.428 314 A N 2.360 125.102 122.820 -0.130 0.000 1.901 314 A HA 0.442 4.762 4.320 -0.000 0.000 0.210 314 A C 0.904 178.549 177.584 0.101 0.000 1.208 314 A CA 1.060 53.093 52.037 -0.008 0.000 0.644 314 A CB -0.070 18.940 19.000 0.016 0.000 0.863 314 A HN 0.776 nan 8.150 nan 0.000 0.454 315 G N -2.181 106.596 108.800 -0.038 0.000 2.721 315 G HA2 0.550 4.510 3.960 -0.000 0.000 0.296 315 G HA3 0.550 4.510 3.960 -0.000 0.000 0.296 315 G C -1.714 173.066 174.900 -0.201 0.000 1.383 315 G CA -0.286 44.712 45.100 -0.170 0.000 0.788 315 G HN 0.426 nan 8.290 nan 0.000 0.500 319 E N 1.927 122.231 120.200 0.172 0.000 2.199 319 E HA 0.368 4.718 4.350 -0.000 0.000 0.269 319 E C -1.287 175.481 176.600 0.280 0.000 0.899 319 E CA -0.864 55.646 56.400 0.184 0.000 0.772 319 E CB 2.300 31.965 29.700 -0.059 0.000 1.155 319 E HN 0.475 nan 8.360 nan 0.000 0.408 320 K N 5.246 125.795 120.400 0.250 0.000 2.312 320 K HA 0.236 4.556 4.320 -0.000 0.000 0.287 320 K C -0.389 176.164 176.600 -0.079 0.000 1.062 320 K CA -0.334 55.896 56.287 -0.095 0.000 0.934 320 K CB 0.476 32.894 32.500 -0.137 0.000 1.027 320 K HN 0.507 nan 8.250 nan 0.000 0.478 321 I N 3.367 123.850 120.570 -0.145 0.000 2.532 321 I HA 0.036 4.206 4.170 -0.000 0.000 0.292 321 I C 0.837 176.897 176.117 -0.094 0.000 1.014 321 I CA -0.390 60.870 61.300 -0.068 0.000 1.340 321 I CB 1.647 39.628 38.000 -0.031 0.000 1.422 321 I HN 0.729 nan 8.210 nan 0.000 0.528 322 S N 0.000 115.670 115.700 -0.049 0.000 2.498 322 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 322 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 322 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517