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 3os7_1_C DATA FIRST_RESID 3 DATA SEQUENCE NKDLWIKEEI IWSEHKCIRF AAGGYEALII PDVGGNVVEL KDTNKGVTIL DATA SEQUENCE RTPKKDLKFE DFKNRPQVYG LPVLFPPNRI DDGTFKLGDK TYKFPINEAK DATA SEQUENCE NNNYIHGFIK NSKWTVHKKK IDQDKALVEV VFDFTKENEA YKYFSHEFQF DATA SEQUENCE KLSYELSSKG LKQTTSVVNL SSEEXPLSVG YHSAFNVPFI EGSEDSNCRV DATA SEQUENCE KISIDKFWKQ DSRNLPTGES FAPTGEQKEY LENGVAVASH PIESLFSLKD DATA SEQUENCE IDVNGKTFRG ACIEDASKNT RVVYEXSSEY KYLVIWNDXG DKKYACIEPQ DATA SEQUENCE TSIINSPNVK LDRSVSGFKT LKPNESWSGV CKLYIEN 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.569 175.510 0.099 0.000 1.280 3 N CA 0.000 53.089 53.050 0.064 0.000 0.885 3 N CB 0.000 38.519 38.487 0.053 0.000 1.341 4 K N -0.255 120.207 120.400 0.104 0.000 2.442 4 K HA 0.036 4.356 4.320 -0.000 0.000 0.198 4 K C 0.869 177.626 176.600 0.262 0.000 1.042 4 K CA 2.064 58.439 56.287 0.148 0.000 0.958 4 K CB -0.652 31.908 32.500 0.100 0.000 0.766 4 K HN 0.858 nan 8.250 nan 0.000 0.474 5 D N -1.197 119.323 120.400 0.199 0.000 2.388 5 D HA 0.130 4.770 4.640 -0.000 0.000 0.221 5 D C -0.069 176.223 176.300 -0.012 0.000 1.133 5 D CA -0.372 53.737 54.000 0.182 0.000 0.831 5 D CB -0.052 40.798 40.800 0.084 0.000 0.962 5 D HN 0.229 nan 8.370 nan 0.000 0.502 6 L N 2.506 123.778 121.223 0.082 0.000 2.295 6 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 6 L C -1.373 175.573 176.870 0.126 0.000 1.018 6 L CA -0.512 54.319 54.840 -0.015 0.000 0.841 6 L CB 0.269 42.356 42.059 0.046 0.000 1.218 6 L HN 0.195 nan 8.230 nan 0.000 0.424 7 W N 4.447 125.793 121.300 0.076 0.000 3.057 7 W HA 0.543 5.203 4.660 0.000 0.000 0.328 7 W C -2.126 174.458 176.519 0.108 0.000 1.232 7 W CA -1.057 56.332 57.345 0.074 0.000 1.187 7 W CB 0.884 30.375 29.460 0.053 0.000 1.417 7 W HN 0.227 nan 8.180 nan 0.000 0.569 8 I N 2.279 123.126 120.570 0.463 0.000 2.478 8 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 8 I C -0.597 175.759 176.117 0.400 0.000 1.042 8 I CA -0.706 60.824 61.300 0.384 0.000 1.067 8 I CB 2.371 40.488 38.000 0.194 0.000 1.233 8 I HN 0.361 nan 8.210 nan 0.000 0.431 9 K N 6.200 126.862 120.400 0.437 0.000 2.376 9 K HA 0.483 4.803 4.320 -0.000 0.000 0.257 9 K C -0.966 175.751 176.600 0.195 0.000 0.939 9 K CA -0.533 55.908 56.287 0.257 0.000 0.809 9 K CB 1.631 34.240 32.500 0.182 0.000 1.121 9 K HN 0.521 nan 8.250 nan 0.000 0.425 10 E N 3.692 123.968 120.200 0.128 0.000 2.174 10 E HA 0.159 4.509 4.350 -0.000 0.000 0.282 10 E C -0.748 175.898 176.600 0.077 0.000 0.992 10 E CA -0.505 55.959 56.400 0.106 0.000 0.803 10 E CB 1.459 31.212 29.700 0.088 0.000 1.090 10 E HN 0.619 nan 8.360 nan 0.000 0.396 11 E N 2.354 122.600 120.200 0.077 0.000 2.456 11 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 11 E C -0.930 175.703 176.600 0.056 0.000 1.034 11 E CA -0.865 55.565 56.400 0.050 0.000 0.846 11 E CB 0.887 30.606 29.700 0.032 0.000 1.460 11 E HN 0.171 nan 8.360 nan 0.000 0.463 12 I N 1.484 122.076 120.570 0.036 0.000 2.392 12 I HA 0.506 4.676 4.170 -0.000 0.000 0.295 12 I C 0.086 176.224 176.117 0.035 0.000 0.985 12 I CA -0.782 60.547 61.300 0.047 0.000 1.221 12 I CB 1.006 39.021 38.000 0.026 0.000 1.366 12 I HN 0.624 nan 8.210 nan 0.000 0.467 13 I N 4.641 125.262 120.570 0.085 0.000 2.865 13 I HA 0.339 4.509 4.170 -0.000 0.000 0.302 13 I C -0.880 175.377 176.117 0.234 0.000 1.140 13 I CA -0.263 61.050 61.300 0.021 0.000 1.021 13 I CB 1.929 39.889 38.000 -0.066 0.000 1.233 13 I HN 0.609 nan 8.210 nan 0.000 0.427 14 W N 6.119 127.476 121.300 0.096 0.000 5.538 14 W HA -0.300 4.360 4.660 0.000 0.000 0.377 14 W C 1.237 177.810 176.519 0.089 0.000 1.406 14 W CA 1.051 58.480 57.345 0.140 0.000 0.940 14 W CB -2.103 27.515 29.460 0.264 0.000 2.536 14 W HN 0.923 nan 8.180 nan 0.000 1.504 15 S N -2.187 113.625 115.700 0.187 0.000 1.906 15 S HA -0.337 4.133 4.470 -0.000 0.000 0.229 15 S C 0.919 175.521 174.600 0.003 0.000 1.003 15 S CA 2.353 60.600 58.200 0.078 0.000 1.559 15 S CB -0.868 62.379 63.200 0.077 0.000 2.023 15 S HN 0.715 nan 8.310 nan 0.000 0.555 16 E N 0.393 120.548 120.200 -0.077 0.000 2.810 16 E HA 0.237 4.587 4.350 -0.000 0.000 0.214 16 E C -0.195 176.132 176.600 -0.455 0.000 0.980 16 E CA -0.508 55.734 56.400 -0.263 0.000 1.159 16 E CB 0.394 29.889 29.700 -0.341 0.000 1.047 16 E HN 0.620 nan 8.360 nan 0.000 0.484 17 H N 1.229 120.304 119.070 0.009 0.000 2.569 17 H HA 0.434 4.990 4.556 -0.000 0.000 0.357 17 H C -0.637 174.750 175.328 0.098 0.000 1.153 17 H CA -0.833 55.240 56.048 0.042 0.000 1.193 17 H CB 1.841 31.643 29.762 0.067 0.000 1.602 17 H HN -0.030 nan 8.280 nan 0.000 0.523 18 K N 1.676 122.212 120.400 0.227 0.000 2.172 18 K HA 0.409 4.729 4.320 -0.000 0.000 0.276 18 K C -0.144 176.580 176.600 0.206 0.000 1.013 18 K CA -0.404 55.986 56.287 0.172 0.000 0.913 18 K CB 0.968 33.552 32.500 0.141 0.000 1.055 18 K HN 0.607 nan 8.250 nan 0.000 0.461 19 C N 0.690 120.088 119.300 0.164 0.000 2.971 19 C HA 0.732 5.192 4.460 -0.000 0.000 0.310 19 C C -0.463 174.616 174.990 0.149 0.000 1.285 19 C CA -1.133 57.983 59.018 0.163 0.000 1.593 19 C CB 0.184 28.002 27.740 0.131 0.000 2.076 19 C HN 0.781 nan 8.230 nan 0.000 0.472 20 I N 1.998 122.670 120.570 0.169 0.000 2.418 20 I HA 0.465 4.635 4.170 -0.000 0.000 0.287 20 I C -0.011 176.285 176.117 0.298 0.000 1.008 20 I CA -0.437 60.981 61.300 0.197 0.000 1.104 20 I CB 1.246 39.329 38.000 0.138 0.000 1.264 20 I HN 0.678 nan 8.210 nan 0.000 0.438 21 R N 6.349 127.037 120.500 0.312 0.000 2.346 21 R HA 0.649 4.989 4.340 -0.000 0.000 0.311 21 R C -1.261 175.289 176.300 0.417 0.000 0.983 21 R CA -0.542 55.760 56.100 0.336 0.000 0.880 21 R CB 1.416 31.930 30.300 0.357 0.000 1.100 21 R HN 0.456 nan 8.270 nan 0.000 0.453 22 F N -0.404 119.494 119.950 -0.088 0.000 2.588 22 F HA 0.861 5.388 4.527 -0.000 0.000 0.310 22 F C -1.120 174.365 175.800 -0.525 0.000 1.082 22 F CA -1.614 56.231 58.000 -0.259 0.000 0.929 22 F CB 1.672 40.604 39.000 -0.113 0.000 1.254 22 F HN 0.514 nan 8.300 nan 0.000 0.455 23 A N 1.703 124.118 122.820 -0.676 0.000 2.455 23 A HA 1.004 5.324 4.320 -0.000 0.000 0.300 23 A C -1.399 175.923 177.584 -0.437 0.000 1.040 23 A CA -0.250 51.301 52.037 -0.810 0.000 0.697 23 A CB 1.324 19.313 19.000 -1.683 0.000 1.265 23 A HN 2.166 nan 8.150 nan 0.000 0.407 24 A N 0.393 123.086 122.820 -0.212 0.000 2.577 24 A HA 0.723 5.043 4.320 -0.000 0.000 0.297 24 A C 0.664 178.264 177.584 0.026 0.000 1.060 24 A CA 0.208 52.200 52.037 -0.076 0.000 0.697 24 A CB 0.506 19.496 19.000 -0.016 0.000 1.281 24 A HN 2.767 nan 8.150 nan 0.000 0.402 25 G N 0.088 108.908 108.800 0.033 0.000 2.225 25 G HA2 0.185 4.145 3.960 -0.000 0.000 0.267 25 G HA3 0.185 4.145 3.960 -0.000 0.000 0.267 25 G C 1.729 176.654 174.900 0.042 0.000 1.024 25 G CA 1.727 46.872 45.100 0.074 0.000 0.784 25 G HN 2.983 nan 8.290 nan 0.000 0.507 26 G N -2.635 106.150 108.800 -0.025 0.000 2.213 26 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.236 26 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.236 26 G C 0.374 175.150 174.900 -0.206 0.000 0.991 26 G CA 0.610 45.635 45.100 -0.125 0.000 0.629 26 G HN 1.209 nan 8.290 nan 0.000 0.517 27 Y N 0.949 121.188 120.300 -0.101 0.000 2.335 27 Y HA 0.668 5.218 4.550 0.000 0.000 0.323 27 Y C 0.661 176.416 175.900 -0.241 0.000 1.224 27 Y CA -0.185 57.830 58.100 -0.142 0.000 1.241 27 Y CB 1.274 39.653 38.460 -0.136 0.000 1.235 27 Y HN 0.220 nan 8.280 nan 0.000 0.492 28 E N 1.224 121.371 120.200 -0.088 0.000 2.308 28 E HA 0.766 5.116 4.350 -0.000 0.000 0.275 28 E C -1.806 174.596 176.600 -0.330 0.000 0.890 28 E CA -0.814 55.426 56.400 -0.267 0.000 0.754 28 E CB 1.571 31.181 29.700 -0.150 0.000 1.207 28 E HN 0.741 nan 8.360 nan 0.000 0.426 29 A N 3.213 125.663 122.820 -0.617 0.000 2.479 29 A HA 0.804 5.124 4.320 -0.000 0.000 0.296 29 A C -1.856 175.417 177.584 -0.519 0.000 1.121 29 A CA -0.707 50.901 52.037 -0.715 0.000 0.743 29 A CB 1.597 19.821 19.000 -1.294 0.000 1.323 29 A HN 0.445 nan 8.150 nan 0.000 0.415 30 L N 1.143 122.205 121.223 -0.269 0.000 2.438 30 L HA 0.752 5.092 4.340 -0.000 0.000 0.270 30 L C -1.313 175.576 176.870 0.033 0.000 0.972 30 L CA -0.260 54.556 54.840 -0.039 0.000 0.831 30 L CB 1.405 43.426 42.059 -0.064 0.000 1.273 30 L HN 0.745 nan 8.230 nan 0.000 0.405 31 I N 5.082 125.754 120.570 0.171 0.000 2.603 31 I HA 0.554 4.724 4.170 -0.000 0.000 0.300 31 I C -1.109 175.099 176.117 0.150 0.000 1.017 31 I CA -0.777 60.604 61.300 0.135 0.000 1.098 31 I CB 1.678 39.768 38.000 0.150 0.000 1.279 31 I HN 0.483 nan 8.210 nan 0.000 0.437 32 I N 8.684 129.354 120.570 0.167 0.000 2.460 32 I HA 0.290 4.460 4.170 -0.000 0.000 0.277 32 I C -2.005 174.250 176.117 0.230 0.000 1.057 32 I CA -2.212 59.239 61.300 0.251 0.000 1.179 32 I CB 0.421 38.656 38.000 0.392 0.000 1.329 32 I HN 0.372 nan 8.210 nan 0.000 0.478 33 P HA -0.118 nan 4.420 nan 0.000 0.216 33 P C 0.943 178.433 177.300 0.317 0.000 1.150 33 P CA 1.260 64.510 63.100 0.249 0.000 0.837 33 P CB 0.467 32.325 31.700 0.264 0.000 0.786 34 D N -1.278 119.319 120.400 0.329 0.000 2.310 34 D HA -0.037 4.603 4.640 -0.000 0.000 0.212 34 D C 0.251 176.740 176.300 0.315 0.000 0.965 34 D CA 0.859 55.072 54.000 0.355 0.000 0.879 34 D CB 0.006 41.038 40.800 0.386 0.000 0.921 34 D HN 0.045 nan 8.370 nan 0.000 0.510 35 V N -0.199 119.860 119.914 0.242 0.000 2.320 35 V HA 0.453 4.573 4.120 -0.000 0.000 0.268 35 V C 1.046 177.140 176.094 0.001 0.000 1.021 35 V CA -0.246 62.091 62.300 0.061 0.000 0.813 35 V CB 0.860 32.598 31.823 -0.141 0.000 1.054 35 V HN 0.222 nan 8.190 nan 0.000 0.444 36 G N 2.878 111.697 108.800 0.031 0.000 2.166 36 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.260 36 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.260 36 G C 1.096 175.484 174.900 -0.854 0.000 0.986 36 G CA 0.364 45.322 45.100 -0.237 0.000 0.683 36 G HN 2.195 nan 8.290 nan 0.000 0.527 37 G N -0.770 107.663 108.800 -0.611 0.000 2.341 37 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.292 37 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.292 37 G C 0.186 174.974 174.900 -0.187 0.000 1.021 37 G CA 0.802 45.651 45.100 -0.418 0.000 0.905 37 G HN 1.375 nan 8.290 nan 0.000 0.508 38 N N 0.019 118.684 118.700 -0.058 0.000 2.411 38 N HA 0.273 5.013 4.740 -0.000 0.000 0.259 38 N C 0.488 176.025 175.510 0.044 0.000 1.103 38 N CA -0.205 52.867 53.050 0.038 0.000 0.954 38 N CB 1.093 39.675 38.487 0.158 0.000 1.085 38 N HN 0.060 nan 8.380 nan 0.000 0.485 39 V N 5.493 125.381 119.914 -0.043 0.000 2.381 39 V HA -0.003 4.117 4.120 -0.000 0.000 0.257 39 V C 1.604 177.648 176.094 -0.084 0.000 1.057 39 V CA -0.225 61.995 62.300 -0.132 0.000 1.013 39 V CB 0.423 32.025 31.823 -0.368 0.000 1.069 39 V HN 0.612 nan 8.190 nan 0.000 0.484 40 V N 1.543 121.422 119.914 -0.058 0.000 3.650 40 V HA 0.379 4.499 4.120 -0.000 0.000 0.271 40 V C 0.534 176.566 176.094 -0.104 0.000 1.281 40 V CA 0.496 62.760 62.300 -0.060 0.000 1.120 40 V CB -0.164 31.589 31.823 -0.116 0.000 0.856 40 V HN 0.810 nan 8.190 nan 0.000 0.443 41 E N 0.203 120.324 120.200 -0.132 0.000 2.321 41 E HA 0.613 4.963 4.350 -0.000 0.000 0.278 41 E C -2.099 174.398 176.600 -0.171 0.000 0.902 41 E CA -0.817 55.504 56.400 -0.132 0.000 0.758 41 E CB 2.536 32.162 29.700 -0.124 0.000 1.213 41 E HN 0.249 nan 8.360 nan 0.000 0.426 42 L N 4.788 125.933 121.223 -0.130 0.000 2.541 42 L HA 0.482 4.822 4.340 -0.000 0.000 0.266 42 L C -1.800 175.056 176.870 -0.024 0.000 0.966 42 L CA -0.152 54.617 54.840 -0.119 0.000 0.871 42 L CB 1.147 43.127 42.059 -0.131 0.000 1.232 42 L HN 0.569 nan 8.230 nan 0.000 0.408 43 K N 1.667 122.064 120.400 -0.005 0.000 2.480 43 K HA 0.658 4.978 4.320 -0.000 0.000 0.258 43 K C -1.631 174.962 176.600 -0.013 0.000 0.990 43 K CA -0.862 55.432 56.287 0.011 0.000 0.857 43 K CB 2.384 34.876 32.500 -0.014 0.000 1.384 43 K HN 0.358 nan 8.250 nan 0.000 0.446 44 D N 1.945 122.298 120.400 -0.080 0.000 2.446 44 D HA 0.092 4.732 4.640 -0.000 0.000 0.251 44 D C 0.500 176.739 176.300 -0.102 0.000 1.137 44 D CA -0.388 53.492 54.000 -0.200 0.000 0.890 44 D CB 1.615 42.186 40.800 -0.382 0.000 1.071 44 D HN 0.703 nan 8.370 nan 0.000 0.528 45 T N 1.375 115.888 114.554 -0.068 0.000 2.867 45 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 45 T C 1.428 176.111 174.700 -0.030 0.000 1.057 45 T CA 0.692 62.775 62.100 -0.029 0.000 1.136 45 T CB 0.096 68.962 68.868 -0.004 0.000 0.874 45 T HN 0.161 nan 8.240 nan 0.000 0.466 46 N N 1.702 120.374 118.700 -0.046 0.000 2.188 46 N HA 0.013 4.753 4.740 -0.000 0.000 0.184 46 N C 1.704 177.193 175.510 -0.036 0.000 1.018 46 N CA 0.963 53.990 53.050 -0.037 0.000 0.858 46 N CB -0.185 38.276 38.487 -0.044 0.000 0.989 46 N HN 0.559 nan 8.380 nan 0.000 0.426 47 K N -0.222 120.147 120.400 -0.052 0.000 2.418 47 K HA 0.111 4.431 4.320 -0.000 0.000 0.195 47 K C 0.709 177.311 176.600 0.002 0.000 1.035 47 K CA 0.463 56.733 56.287 -0.028 0.000 1.003 47 K CB 0.186 32.659 32.500 -0.045 0.000 0.793 47 K HN 0.199 nan 8.250 nan 0.000 0.494 48 G N 1.643 110.442 108.800 -0.001 0.000 2.198 48 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 48 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 48 G C -0.081 174.851 174.900 0.053 0.000 1.025 48 G CA 0.065 45.175 45.100 0.017 0.000 0.769 48 G HN 0.131 nan 8.290 nan 0.000 0.507 49 V N 0.089 120.040 119.914 0.062 0.000 2.435 49 V HA 0.809 4.929 4.120 -0.000 0.000 0.290 49 V C 0.423 176.575 176.094 0.097 0.000 1.030 49 V CA 0.246 62.627 62.300 0.137 0.000 0.881 49 V CB 2.014 33.912 31.823 0.125 0.000 0.983 49 V HN 0.483 nan 8.190 nan 0.000 0.445 50 T N 5.094 119.732 114.554 0.141 0.000 2.890 50 T HA 0.539 4.889 4.350 -0.000 0.000 0.295 50 T C 0.708 175.486 174.700 0.130 0.000 0.993 50 T CA -0.341 61.814 62.100 0.092 0.000 0.979 50 T CB 0.740 69.643 68.868 0.057 0.000 0.967 50 T HN 0.416 nan 8.240 nan 0.000 0.441 51 I N 4.064 124.678 120.570 0.074 0.000 2.296 51 I HA 0.211 4.381 4.170 -0.000 0.000 0.242 51 I C 0.565 176.733 176.117 0.085 0.000 1.087 51 I CA 0.566 61.917 61.300 0.085 0.000 1.393 51 I CB 0.144 38.166 38.000 0.037 0.000 1.093 51 I HN 0.390 nan 8.210 nan 0.000 0.421 52 L N 1.303 122.502 121.223 -0.040 0.000 2.325 52 L HA 0.333 4.673 4.340 -0.000 0.000 0.279 52 L C 0.540 177.379 176.870 -0.051 0.000 1.054 52 L CA -0.452 54.298 54.840 -0.150 0.000 0.804 52 L CB 1.060 42.991 42.059 -0.213 0.000 1.200 52 L HN 0.136 nan 8.230 nan 0.000 0.436 53 R N 1.621 122.097 120.500 -0.041 0.000 2.449 53 R HA 0.204 4.544 4.340 -0.000 0.000 0.296 53 R C -0.973 175.406 176.300 0.132 0.000 1.047 53 R CA 0.078 56.195 56.100 0.029 0.000 1.018 53 R CB 0.465 30.721 30.300 -0.073 0.000 0.962 53 R HN 0.600 nan 8.270 nan 0.000 0.428 54 T N 6.992 121.606 114.554 0.100 0.000 2.829 54 T HA 0.351 4.701 4.350 -0.000 0.000 0.280 54 T C -2.483 172.129 174.700 -0.146 0.000 0.999 54 T CA -1.505 60.573 62.100 -0.036 0.000 0.983 54 T CB 1.893 70.703 68.868 -0.096 0.000 0.968 54 T HN 0.473 nan 8.240 nan 0.000 0.446 55 P HA 0.114 nan 4.420 nan 0.000 0.265 55 P C 0.038 177.173 177.300 -0.274 0.000 1.193 55 P CA -0.153 62.545 63.100 -0.670 0.000 0.765 55 P CB 0.461 31.701 31.700 -0.766 0.000 0.823 56 K N 1.620 121.946 120.400 -0.124 0.000 2.230 56 K HA 0.004 4.324 4.320 -0.000 0.000 0.253 56 K C 1.654 178.204 176.600 -0.083 0.000 1.008 56 K CA -0.193 56.054 56.287 -0.068 0.000 0.910 56 K CB 0.412 32.911 32.500 -0.001 0.000 0.994 56 K HN 0.272 nan 8.250 nan 0.000 0.495 57 K N 0.382 120.735 120.400 -0.079 0.000 2.160 57 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 57 K C 1.120 177.709 176.600 -0.018 0.000 1.047 57 K CA 2.035 58.271 56.287 -0.086 0.000 0.930 57 K CB -0.818 31.640 32.500 -0.069 0.000 0.720 57 K HN 0.859 nan 8.250 nan 0.000 0.450 58 D N -0.236 120.176 120.400 0.019 0.000 2.349 58 D HA 0.005 4.645 4.640 -0.000 0.000 0.215 58 D C 0.587 176.953 176.300 0.110 0.000 1.016 58 D CA -0.274 53.763 54.000 0.061 0.000 0.870 58 D CB -0.360 40.469 40.800 0.049 0.000 0.917 58 D HN 0.349 nan 8.370 nan 0.000 0.524 59 L N 1.661 122.959 121.223 0.125 0.000 2.410 59 L HA 0.158 4.498 4.340 -0.000 0.000 0.273 59 L C 0.143 177.211 176.870 0.330 0.000 1.144 59 L CA -0.100 54.846 54.840 0.177 0.000 0.863 59 L CB 0.391 42.522 42.059 0.120 0.000 1.140 59 L HN -0.212 nan 8.230 nan 0.000 0.463 60 K N 4.092 124.616 120.400 0.207 0.000 2.258 60 K HA 0.030 4.350 4.320 -0.000 0.000 0.264 60 K C 0.740 177.289 176.600 -0.086 0.000 1.007 60 K CA -0.094 56.294 56.287 0.169 0.000 0.941 60 K CB 0.581 33.141 32.500 0.100 0.000 0.966 60 K HN 0.564 nan 8.250 nan 0.000 0.480 61 F N 2.463 122.093 119.950 -0.532 0.000 2.095 61 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 61 F C 1.876 177.384 175.800 -0.486 0.000 1.104 61 F CA 1.771 59.142 58.000 -1.048 0.000 1.232 61 F CB 0.174 38.658 39.000 -0.859 0.000 0.987 61 F HN 0.592 nan 8.300 nan 0.000 0.475 62 E N 0.385 120.452 120.200 -0.222 0.000 2.118 62 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 62 E C 1.903 178.356 176.600 -0.245 0.000 0.992 62 E CA 1.519 57.789 56.400 -0.216 0.000 0.804 62 E CB -0.593 29.095 29.700 -0.021 0.000 0.741 62 E HN 0.547 nan 8.360 nan 0.000 0.458 63 D N -0.155 120.151 120.400 -0.156 0.000 2.183 63 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 63 D C 1.739 177.993 176.300 -0.077 0.000 0.969 63 D CA 0.358 54.313 54.000 -0.075 0.000 0.842 63 D CB -0.338 40.469 40.800 0.012 0.000 0.957 63 D HN 0.111 nan 8.370 nan 0.000 0.484 64 F N 2.359 122.096 119.950 -0.356 0.000 2.051 64 F HA -0.130 4.397 4.527 0.000 0.000 0.296 64 F C 2.174 177.717 175.800 -0.429 0.000 1.122 64 F CA 1.410 59.175 58.000 -0.392 0.000 1.201 64 F CB -0.242 38.388 39.000 -0.617 0.000 0.978 64 F HN -0.235 nan 8.300 nan 0.000 0.472 65 K N 0.040 119.909 120.400 -0.886 0.000 2.211 65 K HA -0.208 4.112 4.320 -0.000 0.000 0.204 65 K C 1.584 177.898 176.600 -0.476 0.000 1.047 65 K CA 1.665 57.454 56.287 -0.831 0.000 0.935 65 K CB -0.264 31.730 32.500 -0.843 0.000 0.728 65 K HN 0.271 nan 8.250 nan 0.000 0.452 66 N N 0.479 118.975 118.700 -0.339 0.000 2.409 66 N HA -0.086 4.654 4.740 -0.000 0.000 0.179 66 N C 0.339 175.741 175.510 -0.179 0.000 1.032 66 N CA 0.687 53.617 53.050 -0.200 0.000 0.898 66 N CB 0.277 38.689 38.487 -0.125 0.000 0.971 66 N HN 0.152 nan 8.380 nan 0.000 0.441 67 R N 0.464 120.841 120.500 -0.204 0.000 2.640 67 R HA 0.153 4.493 4.340 -0.000 0.000 0.240 67 R C -2.333 173.874 176.300 -0.155 0.000 1.519 67 R CA -0.791 55.218 56.100 -0.151 0.000 1.570 67 R CB 0.874 31.140 30.300 -0.057 0.000 1.446 67 R HN -0.058 nan 8.270 nan 0.000 0.738 68 P HA -0.114 nan 4.420 nan 0.000 0.236 68 P C 0.844 178.072 177.300 -0.120 0.000 1.177 68 P CA 0.513 63.397 63.100 -0.360 0.000 0.773 68 P CB 0.393 31.662 31.700 -0.718 0.000 0.878 69 Q N 0.925 120.572 119.800 -0.256 0.000 2.500 69 Q HA -0.021 4.319 4.340 -0.000 0.000 0.213 69 Q C 1.382 177.150 176.000 -0.387 0.000 0.974 69 Q CA 1.278 56.825 55.803 -0.428 0.000 0.918 69 Q CB -1.145 27.112 28.738 -0.801 0.000 0.980 69 Q HN 0.270 nan 8.270 nan 0.000 0.505 70 V N -3.427 116.354 119.914 -0.222 0.000 3.444 70 V HA 0.361 4.481 4.120 -0.000 0.000 0.308 70 V C -0.386 175.367 176.094 -0.569 0.000 1.371 70 V CA -0.597 61.562 62.300 -0.235 0.000 1.141 70 V CB -1.120 30.571 31.823 -0.221 0.000 1.037 70 V HN 0.081 nan 8.190 nan 0.000 0.433 71 Y N 0.098 120.408 120.300 0.018 0.000 2.524 71 Y HA 0.784 5.334 4.550 -0.000 0.000 0.347 71 Y C 1.029 176.940 175.900 0.018 0.000 1.005 71 Y CA -0.109 58.001 58.100 0.016 0.000 1.025 71 Y CB 1.724 40.266 38.460 0.137 0.000 1.275 71 Y HN 0.400 nan 8.280 nan 0.000 0.460 72 G N 1.586 110.445 108.800 0.098 0.000 2.574 72 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.286 72 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.286 72 G C -0.899 173.967 174.900 -0.056 0.000 1.212 72 G CA 0.030 45.126 45.100 -0.007 0.000 0.979 72 G HN 0.664 nan 8.290 nan 0.000 0.557 73 L N 1.879 123.110 121.223 0.013 0.000 2.445 73 L HA 0.394 4.734 4.340 -0.000 0.000 0.252 73 L C -2.477 174.543 176.870 0.249 0.000 1.105 73 L CA -1.591 53.309 54.840 0.100 0.000 0.943 73 L CB 2.045 44.132 42.059 0.046 0.000 1.277 73 L HN 0.217 nan 8.230 nan 0.000 0.465 74 P HA 0.118 nan 4.420 nan 0.000 0.287 74 P C -0.262 177.011 177.300 -0.045 0.000 1.294 74 P CA -0.127 62.999 63.100 0.043 0.000 0.776 74 P CB 1.758 33.428 31.700 -0.049 0.000 0.889 75 V N 6.004 125.771 119.914 -0.246 0.000 2.530 75 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 75 V C -0.489 175.346 176.094 -0.431 0.000 1.048 75 V CA -0.336 61.588 62.300 -0.626 0.000 0.997 75 V CB 0.044 31.516 31.823 -0.586 0.000 0.987 75 V HN 0.304 nan 8.190 nan 0.000 0.477 76 L N 7.369 128.354 121.223 -0.398 0.000 2.341 76 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 76 L C -1.061 175.728 176.870 -0.134 0.000 1.005 76 L CA -0.505 54.203 54.840 -0.221 0.000 0.818 76 L CB 1.778 43.771 42.059 -0.110 0.000 1.259 76 L HN 0.684 nan 8.230 nan 0.000 0.418 77 F N 5.800 125.526 119.950 -0.373 0.000 3.090 77 F HA 0.500 5.027 4.527 -0.000 0.000 0.381 77 F C -2.689 172.894 175.800 -0.362 0.000 1.231 77 F CA -2.073 55.694 58.000 -0.390 0.000 1.177 77 F CB 1.314 39.990 39.000 -0.541 0.000 1.598 77 F HN 0.167 nan 8.300 nan 0.000 0.589 78 P HA 0.402 nan 4.420 nan 0.000 0.282 78 P C -3.021 174.230 177.300 -0.082 0.000 1.259 78 P CA -2.024 60.947 63.100 -0.215 0.000 0.826 78 P CB 1.125 32.686 31.700 -0.232 0.000 1.064 79 P HA -0.020 nan 4.420 nan 0.000 0.276 79 P C 0.465 177.771 177.300 0.010 0.000 1.230 79 P CA 0.532 63.661 63.100 0.048 0.000 0.776 79 P CB 0.228 31.946 31.700 0.031 0.000 0.888 80 N N 2.016 120.768 118.700 0.087 0.000 3.057 80 N HA -0.199 4.541 4.740 -0.000 0.000 0.194 80 N C -0.324 175.018 175.510 -0.280 0.000 0.872 80 N CA 0.555 53.487 53.050 -0.198 0.000 0.916 80 N CB -0.488 37.936 38.487 -0.104 0.000 0.864 80 N HN 0.480 nan 8.380 nan 0.000 0.641 81 R N 0.478 120.831 120.500 -0.245 0.000 2.457 81 R HA 0.557 4.897 4.340 -0.000 0.000 0.284 81 R C -0.308 175.909 176.300 -0.138 0.000 1.024 81 R CA -0.530 55.447 56.100 -0.205 0.000 1.025 81 R CB 0.732 30.919 30.300 -0.187 0.000 1.063 81 R HN 0.329 nan 8.270 nan 0.000 0.493 82 I N 2.180 122.719 120.570 -0.052 0.000 2.355 82 I HA 0.081 4.251 4.170 -0.000 0.000 0.288 82 I C -0.176 175.935 176.117 -0.010 0.000 0.999 82 I CA -1.042 60.245 61.300 -0.022 0.000 1.163 82 I CB 1.217 39.285 38.000 0.113 0.000 1.316 82 I HN 0.569 nan 8.210 nan 0.000 0.454 83 D N 6.695 127.064 120.400 -0.052 0.000 2.502 83 D HA -0.093 4.547 4.640 -0.000 0.000 0.249 83 D C 0.414 176.699 176.300 -0.025 0.000 1.188 83 D CA 1.019 54.992 54.000 -0.045 0.000 0.890 83 D CB 0.401 41.164 40.800 -0.061 0.000 1.140 83 D HN 0.490 nan 8.370 nan 0.000 0.505 84 D N 3.063 123.453 120.400 -0.017 0.000 3.059 84 D HA -0.184 4.456 4.640 -0.000 0.000 0.220 84 D C 1.049 177.343 176.300 -0.009 0.000 1.169 84 D CA 1.373 55.365 54.000 -0.014 0.000 0.902 84 D CB -1.458 39.326 40.800 -0.027 0.000 1.116 84 D HN 0.813 nan 8.370 nan 0.000 0.417 85 G N -0.623 108.195 108.800 0.031 0.000 2.203 85 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.263 85 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.263 85 G C 0.306 175.092 174.900 -0.190 0.000 1.012 85 G CA 1.237 46.365 45.100 0.047 0.000 0.749 85 G HN 0.823 nan 8.290 nan 0.000 0.512 86 T N -0.777 113.686 114.554 -0.152 0.000 2.916 86 T HA 0.766 5.116 4.350 -0.000 0.000 0.305 86 T C -0.853 173.813 174.700 -0.057 0.000 1.119 86 T CA 0.038 61.991 62.100 -0.246 0.000 1.008 86 T CB 1.364 70.126 68.868 -0.177 0.000 1.129 86 T HN 1.443 nan 8.240 nan 0.000 0.480 87 F N 0.653 120.481 119.950 -0.205 0.000 2.741 87 F HA 0.775 5.302 4.527 -0.000 0.000 0.313 87 F C -1.374 174.421 175.800 -0.009 0.000 1.153 87 F CA -1.269 56.647 58.000 -0.140 0.000 0.931 87 F CB 1.545 40.408 39.000 -0.228 0.000 1.335 87 F HN 0.563 nan 8.300 nan 0.000 0.460 88 K N 2.173 122.695 120.400 0.204 0.000 2.413 88 K HA 0.682 5.002 4.320 -0.000 0.000 0.257 88 K C -2.190 174.600 176.600 0.316 0.000 0.946 88 K CA -0.869 55.517 56.287 0.165 0.000 0.823 88 K CB 1.840 34.385 32.500 0.074 0.000 1.109 88 K HN 0.823 nan 8.250 nan 0.000 0.427 89 L N 5.289 126.750 121.223 0.395 0.000 2.319 89 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 89 L C 0.430 177.462 176.870 0.271 0.000 1.005 89 L CA 0.935 56.021 54.840 0.411 0.000 0.828 89 L CB 1.095 43.498 42.059 0.574 0.000 1.227 89 L HN 0.955 nan 8.230 nan 0.000 0.415 90 G N 4.300 113.214 108.800 0.189 0.000 2.596 90 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.304 90 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.304 90 G C 0.456 175.409 174.900 0.088 0.000 1.189 90 G CA 0.529 45.703 45.100 0.123 0.000 0.986 90 G HN 0.643 nan 8.290 nan 0.000 0.548 91 D N 1.324 121.763 120.400 0.064 0.000 2.339 91 D HA 0.162 4.802 4.640 -0.000 0.000 0.217 91 D C 1.030 177.329 176.300 -0.002 0.000 1.050 91 D CA 0.708 54.724 54.000 0.026 0.000 0.856 91 D CB 0.446 41.253 40.800 0.012 0.000 0.922 91 D HN 0.485 nan 8.370 nan 0.000 0.518 92 K N 0.763 121.171 120.400 0.014 0.000 2.274 92 K HA 0.297 4.617 4.320 -0.000 0.000 0.262 92 K C -0.865 175.665 176.600 -0.116 0.000 0.961 92 K CA -0.331 55.899 56.287 -0.094 0.000 0.833 92 K CB 1.360 33.773 32.500 -0.146 0.000 1.102 92 K HN -0.292 nan 8.250 nan 0.000 0.436 93 T N 3.914 118.339 114.554 -0.215 0.000 2.767 93 T HA 0.279 4.629 4.350 -0.000 0.000 0.288 93 T C -1.029 173.425 174.700 -0.410 0.000 0.963 93 T CA -0.193 61.776 62.100 -0.219 0.000 1.019 93 T CB 0.105 68.878 68.868 -0.158 0.000 0.923 93 T HN 0.306 nan 8.240 nan 0.000 0.468 94 Y N 2.165 122.131 120.300 -0.556 0.000 2.342 94 Y HA 0.555 5.105 4.550 -0.000 0.000 0.334 94 Y C 0.535 176.000 175.900 -0.725 0.000 1.067 94 Y CA -0.848 56.852 58.100 -0.668 0.000 1.128 94 Y CB 1.385 39.148 38.460 -1.161 0.000 1.200 94 Y HN 0.430 nan 8.280 nan 0.000 0.464 95 K N 3.539 123.719 120.400 -0.367 0.000 2.601 95 K HA 0.526 4.846 4.320 -0.000 0.000 0.249 95 K C -2.165 174.400 176.600 -0.058 0.000 0.966 95 K CA -0.440 55.666 56.287 -0.302 0.000 0.827 95 K CB 0.752 33.181 32.500 -0.118 0.000 1.178 95 K HN 0.404 nan 8.250 nan 0.000 0.437 96 F N 3.028 122.904 119.950 -0.123 0.000 2.507 96 F HA 0.511 5.038 4.527 0.000 0.000 0.327 96 F C -1.971 173.667 175.800 -0.271 0.000 1.068 96 F CA -2.966 54.840 58.000 -0.324 0.000 0.965 96 F CB 0.730 39.383 39.000 -0.578 0.000 1.192 96 F HN 0.382 nan 8.300 nan 0.000 0.476 97 P HA 0.137 nan 4.420 nan 0.000 0.271 97 P C -0.328 177.034 177.300 0.103 0.000 1.218 97 P CA -0.224 62.823 63.100 -0.088 0.000 0.780 97 P CB 0.457 32.033 31.700 -0.206 0.000 0.901 98 I N 3.863 124.479 120.570 0.076 0.000 2.517 98 I HA -0.005 4.165 4.170 -0.000 0.000 0.285 98 I C 1.277 177.426 176.117 0.053 0.000 1.106 98 I CA 0.486 61.838 61.300 0.087 0.000 1.402 98 I CB -0.169 37.852 38.000 0.035 0.000 1.399 98 I HN 0.494 nan 8.210 nan 0.000 0.535 99 N N 4.750 123.462 118.700 0.020 0.000 2.177 99 N HA 0.020 4.760 4.740 -0.000 0.000 0.218 99 N C 0.069 175.505 175.510 -0.123 0.000 1.182 99 N CA -0.117 52.891 53.050 -0.071 0.000 0.882 99 N CB 0.565 38.973 38.487 -0.131 0.000 1.052 99 N HN 0.644 nan 8.380 nan 0.000 0.519 100 E N 0.337 120.472 120.200 -0.107 0.000 2.437 100 E HA 0.492 4.842 4.350 -0.000 0.000 0.238 100 E C -0.061 176.501 176.600 -0.062 0.000 0.969 100 E CA -0.402 55.934 56.400 -0.107 0.000 0.759 100 E CB 1.114 30.723 29.700 -0.152 0.000 1.283 100 E HN 0.216 nan 8.360 nan 0.000 0.416 101 A N 4.264 127.057 122.820 -0.045 0.000 1.873 101 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 101 A C 1.993 179.563 177.584 -0.024 0.000 1.186 101 A CA 1.514 53.535 52.037 -0.027 0.000 0.616 101 A CB -0.154 18.835 19.000 -0.018 0.000 0.823 101 A HN 0.461 nan 8.150 nan 0.000 0.442 102 K N 0.631 121.016 120.400 -0.026 0.000 2.063 102 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 102 K C 0.965 177.551 176.600 -0.023 0.000 1.048 102 K CA 1.986 58.262 56.287 -0.019 0.000 0.928 102 K CB -0.278 32.213 32.500 -0.015 0.000 0.713 102 K HN 0.451 nan 8.250 nan 0.000 0.442 103 N N 0.812 119.491 118.700 -0.035 0.000 2.270 103 N HA -0.022 4.718 4.740 -0.000 0.000 0.198 103 N C -0.595 174.893 175.510 -0.037 0.000 1.117 103 N CA 0.228 53.256 53.050 -0.038 0.000 0.845 103 N CB -0.036 38.420 38.487 -0.052 0.000 0.980 103 N HN 0.264 nan 8.380 nan 0.000 0.486 104 N N 1.515 120.196 118.700 -0.031 0.000 2.696 104 N HA -0.180 4.560 4.740 -0.000 0.000 0.256 104 N C -1.455 174.043 175.510 -0.019 0.000 1.031 104 N CA 0.477 53.514 53.050 -0.021 0.000 0.730 104 N CB -0.927 37.550 38.487 -0.015 0.000 0.894 104 N HN 0.227 nan 8.380 nan 0.000 0.544 105 N N 0.142 118.826 118.700 -0.028 0.000 2.380 105 N HA 0.301 5.041 4.740 -0.000 0.000 0.290 105 N C -1.195 174.328 175.510 0.023 0.000 1.236 105 N CA -0.431 52.608 53.050 -0.018 0.000 0.780 105 N CB 0.610 39.051 38.487 -0.077 0.000 1.438 105 N HN 0.215 nan 8.380 nan 0.000 0.491 106 Y N 0.754 121.036 120.300 -0.029 0.000 2.308 106 Y HA 0.609 5.159 4.550 -0.000 0.000 0.329 106 Y C -0.443 175.400 175.900 -0.094 0.000 1.111 106 Y CA -0.393 57.702 58.100 -0.008 0.000 1.179 106 Y CB 0.684 39.238 38.460 0.156 0.000 1.201 106 Y HN 0.443 nan 8.280 nan 0.000 0.483 107 I N 5.872 125.941 120.570 -0.834 0.000 2.619 107 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 107 I C -0.542 175.159 176.117 -0.693 0.000 1.100 107 I CA -0.375 60.510 61.300 -0.691 0.000 1.043 107 I CB 1.051 38.649 38.000 -0.671 0.000 1.239 107 I HN 0.956 nan 8.210 nan 0.000 0.420 108 H N 3.343 122.214 119.070 -0.332 0.000 4.723 108 H HA -0.181 4.375 4.556 0.000 0.000 0.103 108 H C 0.640 175.812 175.328 -0.259 0.000 0.619 108 H CA 1.132 57.026 56.048 -0.256 0.000 1.203 108 H CB -1.706 27.920 29.762 -0.227 0.000 0.604 108 H HN 1.276 nan 8.280 nan 0.000 0.623 109 G N -0.134 108.564 108.800 -0.170 0.000 2.728 109 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.294 109 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.294 109 G C 0.517 175.356 174.900 -0.101 0.000 1.342 109 G CA 0.671 45.698 45.100 -0.122 0.000 0.866 109 G HN 0.709 nan 8.290 nan 0.000 0.534 110 F N -1.568 118.346 119.950 -0.059 0.000 2.746 110 F HA 0.387 4.914 4.527 -0.000 0.000 0.313 110 F C 2.316 178.036 175.800 -0.132 0.000 1.095 110 F CA 0.597 58.559 58.000 -0.063 0.000 1.224 110 F CB -0.523 38.481 39.000 0.006 0.000 1.060 110 F HN 0.606 nan 8.300 nan 0.000 0.584 111 I N 0.991 121.178 120.570 -0.639 0.000 2.454 111 I HA -0.192 3.978 4.170 -0.000 0.000 0.254 111 I C 2.251 178.324 176.117 -0.073 0.000 1.156 111 I CA 1.713 62.696 61.300 -0.529 0.000 1.433 111 I CB -0.692 36.846 38.000 -0.769 0.000 1.082 111 I HN 0.274 nan 8.210 nan 0.000 0.432 112 K N 1.673 121.986 120.400 -0.144 0.000 2.283 112 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 112 K C 0.922 177.458 176.600 -0.107 0.000 1.048 112 K CA 1.986 58.195 56.287 -0.131 0.000 0.948 112 K CB -0.585 31.797 32.500 -0.196 0.000 0.742 112 K HN 0.465 nan 8.250 nan 0.000 0.458 113 N N 0.115 118.785 118.700 -0.050 0.000 2.254 113 N HA 0.054 4.794 4.740 -0.000 0.000 0.190 113 N C -0.570 174.979 175.510 0.064 0.000 1.107 113 N CA -0.196 52.821 53.050 -0.055 0.000 0.869 113 N CB 0.944 39.414 38.487 -0.028 0.000 0.983 113 N HN 0.016 nan 8.380 nan 0.000 0.487 114 S N 0.351 116.159 115.700 0.180 0.000 2.687 114 S HA 0.305 4.775 4.470 -0.000 0.000 0.283 114 S C 0.015 174.897 174.600 0.469 0.000 1.170 114 S CA -0.748 57.635 58.200 0.306 0.000 1.008 114 S CB 1.431 64.806 63.200 0.292 0.000 1.026 114 S HN 0.030 nan 8.310 nan 0.000 0.541 115 K N 1.028 121.706 120.400 0.464 0.000 2.339 115 K HA 0.166 4.486 4.320 -0.000 0.000 0.286 115 K C -1.252 175.719 176.600 0.617 0.000 1.050 115 K CA 0.122 56.702 56.287 0.488 0.000 0.956 115 K CB 0.458 33.161 32.500 0.338 0.000 0.990 115 K HN 0.434 nan 8.250 nan 0.000 0.475 116 W N 0.955 122.445 121.300 0.316 0.000 2.578 116 W HA 0.273 4.933 4.660 -0.000 0.000 0.353 116 W C 0.123 176.783 176.519 0.236 0.000 1.088 116 W CA -0.572 56.969 57.345 0.327 0.000 1.235 116 W CB 1.191 30.832 29.460 0.301 0.000 1.362 116 W HN 0.336 nan 8.180 nan 0.000 0.592 117 T N 1.558 116.361 114.554 0.414 0.000 2.875 117 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 117 T C -0.437 174.448 174.700 0.308 0.000 0.995 117 T CA -0.673 61.598 62.100 0.286 0.000 1.060 117 T CB 1.072 70.050 68.868 0.184 0.000 0.967 117 T HN 0.086 nan 8.240 nan 0.000 0.476 118 V N 3.317 123.378 119.914 0.245 0.000 2.470 118 V HA 0.104 4.224 4.120 -0.000 0.000 0.276 118 V C 1.079 177.306 176.094 0.222 0.000 1.040 118 V CA 0.043 62.475 62.300 0.220 0.000 1.008 118 V CB 0.412 32.327 31.823 0.154 0.000 0.990 118 V HN 0.947 nan 8.190 nan 0.000 0.477 119 H N 4.194 123.341 119.070 0.128 0.000 2.516 119 H HA 0.341 4.897 4.556 0.000 0.000 0.284 119 H C 0.774 176.145 175.328 0.071 0.000 0.999 119 H CA 1.005 57.113 56.048 0.100 0.000 1.303 119 H CB 0.484 30.317 29.762 0.118 0.000 1.452 119 H HN 0.571 nan 8.280 nan 0.000 0.530 120 K N 0.055 120.467 120.400 0.019 0.000 2.523 120 K HA 0.276 4.596 4.320 -0.000 0.000 0.257 120 K C -1.658 174.932 176.600 -0.017 0.000 0.932 120 K CA -0.916 55.339 56.287 -0.053 0.000 0.812 120 K CB 1.288 33.761 32.500 -0.045 0.000 1.326 120 K HN 0.245 nan 8.250 nan 0.000 0.433 121 K N 3.028 123.412 120.400 -0.026 0.000 2.897 121 K HA 0.270 4.590 4.320 -0.000 0.000 0.243 121 K C -1.488 175.107 176.600 -0.007 0.000 1.189 121 K CA -0.963 55.306 56.287 -0.031 0.000 1.032 121 K CB 0.818 33.316 32.500 -0.005 0.000 1.302 121 K HN 0.559 nan 8.250 nan 0.000 0.568 122 K N 1.403 121.796 120.400 -0.012 0.000 2.533 122 K HA 0.496 4.816 4.320 -0.000 0.000 0.272 122 K C -1.195 175.419 176.600 0.023 0.000 0.985 122 K CA -1.030 55.265 56.287 0.014 0.000 0.876 122 K CB 1.522 34.026 32.500 0.006 0.000 1.452 122 K HN 0.261 nan 8.250 nan 0.000 0.439 123 I N 1.279 121.874 120.570 0.042 0.000 2.428 123 I HA 0.179 4.349 4.170 -0.000 0.000 0.289 123 I C -0.681 175.455 176.117 0.032 0.000 1.019 123 I CA -0.129 61.198 61.300 0.044 0.000 1.351 123 I CB 1.061 39.097 38.000 0.060 0.000 1.412 123 I HN 0.624 nan 8.210 nan 0.000 0.513 124 D N 6.138 126.555 120.400 0.029 0.000 2.476 124 D HA 0.278 4.918 4.640 -0.000 0.000 0.251 124 D C -0.127 176.187 176.300 0.023 0.000 1.291 124 D CA -0.118 53.895 54.000 0.023 0.000 0.939 124 D CB 0.947 41.758 40.800 0.018 0.000 1.221 124 D HN 0.689 nan 8.370 nan 0.000 0.567 125 Q N 1.665 121.479 119.800 0.023 0.000 1.881 125 Q HA -0.237 4.103 4.340 -0.000 0.000 0.372 125 Q C -0.454 175.561 176.000 0.026 0.000 0.737 125 Q CA 1.701 57.517 55.803 0.022 0.000 0.914 125 Q CB -0.914 27.834 28.738 0.018 0.000 2.970 125 Q HN 0.493 nan 8.270 nan 0.000 0.753 126 D N 1.786 122.200 120.400 0.024 0.000 2.525 126 D HA 0.257 4.897 4.640 -0.000 0.000 0.229 126 D C -0.621 175.694 176.300 0.025 0.000 1.202 126 D CA 0.377 54.392 54.000 0.025 0.000 0.828 126 D CB 0.285 41.099 40.800 0.023 0.000 1.008 126 D HN 0.109 nan 8.370 nan 0.000 0.493 127 K N 0.109 120.526 120.400 0.027 0.000 2.328 127 K HA 0.756 5.076 4.320 -0.000 0.000 0.246 127 K C -0.713 175.912 176.600 0.041 0.000 0.955 127 K CA -0.931 55.376 56.287 0.033 0.000 0.817 127 K CB 2.692 35.211 32.500 0.032 0.000 1.208 127 K HN -0.133 nan 8.250 nan 0.000 0.432 128 A N 3.094 125.953 122.820 0.065 0.000 2.260 128 A HA 0.539 4.859 4.320 -0.000 0.000 0.314 128 A C -0.711 176.916 177.584 0.072 0.000 1.257 128 A CA -0.697 51.391 52.037 0.085 0.000 0.871 128 A CB 0.063 19.154 19.000 0.151 0.000 1.166 128 A HN 0.610 nan 8.150 nan 0.000 0.522 129 L N 3.352 124.573 121.223 -0.003 0.000 2.305 129 L HA 0.601 4.941 4.340 -0.000 0.000 0.284 129 L C -0.951 175.837 176.870 -0.136 0.000 1.013 129 L CA -0.795 54.023 54.840 -0.035 0.000 0.819 129 L CB 1.657 43.714 42.059 -0.002 0.000 1.227 129 L HN 0.387 nan 8.230 nan 0.000 0.417 130 V N 2.940 122.728 119.914 -0.210 0.000 2.525 130 V HA 0.394 4.514 4.120 -0.000 0.000 0.299 130 V C -0.472 175.616 176.094 -0.010 0.000 1.034 130 V CA -0.605 61.548 62.300 -0.245 0.000 0.863 130 V CB 2.139 33.547 31.823 -0.691 0.000 0.999 130 V HN 0.733 nan 8.190 nan 0.000 0.423 131 E N 3.242 123.485 120.200 0.071 0.000 2.222 131 E HA 0.721 5.071 4.350 -0.000 0.000 0.267 131 E C -1.137 175.615 176.600 0.253 0.000 0.884 131 E CA -0.759 55.749 56.400 0.179 0.000 0.764 131 E CB 2.956 32.792 29.700 0.227 0.000 1.169 131 E HN 0.579 nan 8.360 nan 0.000 0.413 132 V N -0.525 119.578 119.914 0.314 0.000 2.823 132 V HA 0.750 4.870 4.120 -0.000 0.000 0.312 132 V C -0.521 175.935 176.094 0.603 0.000 1.072 132 V CA -0.755 61.805 62.300 0.433 0.000 0.937 132 V CB 1.763 33.830 31.823 0.406 0.000 1.013 132 V HN 0.405 nan 8.190 nan 0.000 0.430 133 V N 3.509 123.773 119.914 0.583 0.000 2.823 133 V HA 0.613 4.733 4.120 -0.000 0.000 0.312 133 V C -1.088 175.126 176.094 0.200 0.000 1.072 133 V CA -0.404 62.132 62.300 0.392 0.000 0.937 133 V CB 1.971 33.872 31.823 0.130 0.000 1.013 133 V HN 0.916 nan 8.190 nan 0.000 0.430 134 F N 2.898 122.628 119.950 -0.368 0.000 2.507 134 F HA 0.575 5.102 4.527 -0.000 0.000 0.328 134 F C -0.458 175.209 175.800 -0.221 0.000 1.136 134 F CA -0.483 57.135 58.000 -0.637 0.000 0.930 134 F CB 1.383 39.462 39.000 -1.535 0.000 1.166 134 F HN 0.467 nan 8.300 nan 0.000 0.436 135 D N 6.606 126.536 120.400 -0.782 0.000 2.329 135 D HA 0.153 4.793 4.640 -0.000 0.000 0.232 135 D C -1.212 174.649 176.300 -0.731 0.000 1.088 135 D CA 0.034 53.725 54.000 -0.515 0.000 0.835 135 D CB 1.628 42.230 40.800 -0.330 0.000 1.078 135 D HN 0.371 nan 8.370 nan 0.000 0.495 136 F N 3.021 122.542 119.950 -0.716 0.000 2.361 136 F HA 0.242 4.769 4.527 -0.000 0.000 0.364 136 F C 0.331 175.933 175.800 -0.331 0.000 1.120 136 F CA -0.559 57.087 58.000 -0.589 0.000 1.102 136 F CB 0.795 39.153 39.000 -1.069 0.000 1.183 136 F HN 0.110 nan 8.300 nan 0.000 0.476 137 T N 1.553 115.737 114.554 -0.616 0.000 2.949 137 T HA 0.363 4.713 4.350 -0.000 0.000 0.287 137 T C 0.985 175.227 174.700 -0.763 0.000 1.034 137 T CA -0.871 60.914 62.100 -0.524 0.000 1.018 137 T CB 1.714 70.355 68.868 -0.379 0.000 1.135 137 T HN 0.620 nan 8.240 nan 0.000 0.532 138 K N 0.156 120.053 120.400 -0.838 0.000 2.360 138 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 138 K C 1.677 177.873 176.600 -0.673 0.000 1.046 138 K CA 1.167 56.710 56.287 -1.240 0.000 0.940 138 K CB 0.015 31.986 32.500 -0.882 0.000 0.748 138 K HN 0.546 nan 8.250 nan 0.000 0.465 139 E N 0.560 120.485 120.200 -0.457 0.000 2.371 139 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 139 E C 0.451 176.908 176.600 -0.239 0.000 1.012 139 E CA 0.133 56.362 56.400 -0.284 0.000 0.860 139 E CB -0.348 29.220 29.700 -0.220 0.000 0.811 139 E HN 0.241 nan 8.360 nan 0.000 0.502 140 N N 2.152 120.657 118.700 -0.325 0.000 2.458 140 N HA -0.087 4.653 4.740 -0.000 0.000 0.258 140 N C 0.835 176.289 175.510 -0.094 0.000 1.219 140 N CA 0.174 53.090 53.050 -0.223 0.000 0.902 140 N CB 0.848 39.100 38.487 -0.392 0.000 1.076 140 N HN -0.099 nan 8.380 nan 0.000 0.455 141 E N 2.605 122.789 120.200 -0.028 0.000 2.265 141 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 141 E C 1.040 177.686 176.600 0.077 0.000 0.996 141 E CA 0.687 57.094 56.400 0.013 0.000 0.832 141 E CB -0.085 29.631 29.700 0.025 0.000 0.756 141 E HN 0.663 nan 8.360 nan 0.000 0.491 142 A N -0.462 122.434 122.820 0.127 0.000 2.178 142 A HA -0.062 4.258 4.320 -0.000 0.000 0.211 142 A C 1.838 179.698 177.584 0.461 0.000 1.157 142 A CA 0.030 52.237 52.037 0.282 0.000 0.780 142 A CB -0.396 18.596 19.000 -0.014 0.000 0.828 142 A HN 0.255 nan 8.150 nan 0.000 0.476 143 Y N 2.089 122.499 120.300 0.184 0.000 2.207 143 Y HA -0.299 4.251 4.550 -0.000 0.000 0.287 143 Y C 2.310 178.265 175.900 0.091 0.000 1.156 143 Y CA 2.273 60.467 58.100 0.156 0.000 1.182 143 Y CB -0.113 38.231 38.460 -0.192 0.000 0.979 143 Y HN 0.480 nan 8.280 nan 0.000 0.521 144 K N -1.475 118.917 120.400 -0.013 0.000 2.211 144 K HA -0.233 4.087 4.320 -0.000 0.000 0.204 144 K C 1.105 177.533 176.600 -0.286 0.000 1.047 144 K CA 2.029 58.173 56.287 -0.238 0.000 0.935 144 K CB -0.748 31.513 32.500 -0.398 0.000 0.728 144 K HN 0.379 nan 8.250 nan 0.000 0.452 145 Y N -0.674 119.700 120.300 0.123 0.000 2.476 145 Y HA 0.216 4.766 4.550 -0.000 0.000 0.283 145 Y C 0.267 176.410 175.900 0.405 0.000 1.109 145 Y CA -0.325 57.908 58.100 0.223 0.000 1.246 145 Y CB 0.429 39.023 38.460 0.222 0.000 1.068 145 Y HN 0.047 nan 8.280 nan 0.000 0.552 146 F N 0.175 120.301 119.950 0.293 0.000 2.931 146 F HA 0.415 4.942 4.527 -0.000 0.000 0.375 146 F C -0.180 175.695 175.800 0.125 0.000 1.243 146 F CA -1.064 57.160 58.000 0.374 0.000 1.206 146 F CB 0.755 39.967 39.000 0.353 0.000 1.643 146 F HN -0.373 nan 8.300 nan 0.000 0.593 147 S N 4.401 119.785 115.700 -0.526 0.000 3.983 147 S HA 0.228 4.698 4.470 -0.000 0.000 0.194 147 S C -0.598 173.468 174.600 -0.890 0.000 1.464 147 S CA -0.084 57.396 58.200 -1.200 0.000 1.021 147 S CB -0.784 61.863 63.200 -0.921 0.000 1.424 147 S HN 0.415 nan 8.310 nan 0.000 0.473 148 H N 1.405 120.409 119.070 -0.111 0.000 3.013 148 H HA 0.230 4.786 4.556 -0.000 0.000 0.326 148 H C -0.262 175.480 175.328 0.690 0.000 0.973 148 H CA -0.518 55.669 56.048 0.231 0.000 1.369 148 H CB 0.873 30.665 29.762 0.049 0.000 1.598 148 H HN 0.412 nan 8.280 nan 0.000 0.518 149 E N 2.919 123.525 120.200 0.676 0.000 2.413 149 E HA 0.212 4.562 4.350 -0.000 0.000 0.263 149 E C -0.442 176.490 176.600 0.553 0.000 1.015 149 E CA 0.380 57.071 56.400 0.485 0.000 0.916 149 E CB 0.744 30.565 29.700 0.201 0.000 0.947 149 E HN 0.369 nan 8.360 nan 0.000 0.440 150 F N -0.699 119.529 119.950 0.462 0.000 2.741 150 F HA 0.387 4.914 4.527 -0.000 0.000 0.313 150 F C -1.376 174.565 175.800 0.235 0.000 1.153 150 F CA -1.162 57.026 58.000 0.314 0.000 0.931 150 F CB 1.399 40.601 39.000 0.335 0.000 1.335 150 F HN 0.266 nan 8.300 nan 0.000 0.460 151 Q N 1.887 121.947 119.800 0.433 0.000 2.304 151 Q HA 0.501 4.841 4.340 -0.000 0.000 0.270 151 Q C -2.286 173.899 176.000 0.308 0.000 1.035 151 Q CA -0.612 55.368 55.803 0.295 0.000 0.781 151 Q CB 2.051 30.850 28.738 0.102 0.000 1.261 151 Q HN 0.748 nan 8.270 nan 0.000 0.444 152 F N 2.446 122.560 119.950 0.272 0.000 2.397 152 F HA 0.507 5.034 4.527 -0.000 0.000 0.331 152 F C -0.100 175.842 175.800 0.236 0.000 1.090 152 F CA -0.157 57.956 58.000 0.189 0.000 1.065 152 F CB 1.508 40.584 39.000 0.128 0.000 1.184 152 F HN 0.410 nan 8.300 nan 0.000 0.499 153 K N 4.799 125.504 120.400 0.510 0.000 2.513 153 K HA 0.591 4.910 4.320 -0.000 0.000 0.251 153 K C -2.091 174.786 176.600 0.461 0.000 0.939 153 K CA -0.581 55.986 56.287 0.466 0.000 0.793 153 K CB 1.298 33.916 32.500 0.197 0.000 1.241 153 K HN 0.635 nan 8.250 nan 0.000 0.431 154 L N 2.996 124.465 121.223 0.410 0.000 2.298 154 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 154 L C -0.688 176.167 176.870 -0.025 0.000 1.013 154 L CA -0.873 54.035 54.840 0.114 0.000 0.824 154 L CB 1.929 44.011 42.059 0.037 0.000 1.221 154 L HN 0.554 nan 8.230 nan 0.000 0.418 155 S N 2.464 118.067 115.700 -0.163 0.000 2.498 155 S HA 0.570 5.040 4.470 -0.000 0.000 0.324 155 S C -1.008 173.452 174.600 -0.233 0.000 1.071 155 S CA -0.443 57.698 58.200 -0.098 0.000 1.113 155 S CB 0.536 63.727 63.200 -0.014 0.000 0.976 155 S HN 0.254 nan 8.310 nan 0.000 0.462 156 Y N 1.778 122.106 120.300 0.047 0.000 2.335 156 Y HA 0.406 4.956 4.550 0.000 0.000 0.338 156 Y C 0.601 176.529 175.900 0.046 0.000 0.977 156 Y CA -0.823 57.315 58.100 0.063 0.000 1.114 156 Y CB 1.177 39.697 38.460 0.100 0.000 1.182 156 Y HN 0.537 nan 8.280 nan 0.000 0.463 157 E N 3.772 124.107 120.200 0.224 0.000 2.191 157 E HA 0.374 4.724 4.350 -0.000 0.000 0.263 157 E C -1.604 175.089 176.600 0.155 0.000 0.881 157 E CA -0.979 55.509 56.400 0.147 0.000 0.757 157 E CB 2.491 32.235 29.700 0.073 0.000 1.147 157 E HN 0.338 nan 8.360 nan 0.000 0.414 158 L N 2.813 124.139 121.223 0.173 0.000 2.317 158 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 158 L C -0.497 176.390 176.870 0.028 0.000 1.024 158 L CA 0.077 54.963 54.840 0.077 0.000 0.810 158 L CB 1.410 43.538 42.059 0.115 0.000 1.240 158 L HN 0.697 nan 8.230 nan 0.000 0.427 159 S N 0.841 116.526 115.700 -0.025 0.000 2.727 159 S HA 0.328 4.798 4.470 -0.000 0.000 0.278 159 S C 0.632 175.272 174.600 0.066 0.000 1.186 159 S CA 0.013 58.222 58.200 0.015 0.000 0.836 159 S CB 0.650 63.852 63.200 0.004 0.000 1.186 159 S HN 0.720 nan 8.310 nan 0.000 0.499 160 S N 0.352 116.107 115.700 0.092 0.000 2.469 160 S HA -0.047 4.423 4.470 -0.000 0.000 0.238 160 S C 1.111 175.807 174.600 0.160 0.000 0.998 160 S CA 0.878 59.173 58.200 0.158 0.000 0.957 160 S CB -0.720 62.528 63.200 0.081 0.000 0.764 160 S HN 0.687 nan 8.310 nan 0.000 0.514 161 K N 1.317 121.731 120.400 0.024 0.000 2.487 161 K HA 0.350 4.670 4.320 -0.000 0.000 0.192 161 K C 1.219 177.726 176.600 -0.156 0.000 1.027 161 K CA 0.313 56.556 56.287 -0.072 0.000 1.054 161 K CB -0.046 32.385 32.500 -0.115 0.000 0.824 161 K HN 0.554 nan 8.250 nan 0.000 0.510 162 G N 1.368 109.966 108.800 -0.338 0.000 2.428 162 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.202 162 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.202 162 G C -1.750 172.880 174.900 -0.450 0.000 1.247 162 G CA -0.846 43.761 45.100 -0.823 0.000 1.020 162 G HN 0.065 nan 8.290 nan 0.000 0.529 163 L N 0.926 121.969 121.223 -0.301 0.000 2.264 163 L HA 0.768 5.108 4.340 -0.000 0.000 0.289 163 L C 0.380 177.281 176.870 0.053 0.000 1.044 163 L CA -0.485 54.307 54.840 -0.079 0.000 0.807 163 L CB 1.208 43.230 42.059 -0.063 0.000 1.192 163 L HN 0.732 nan 8.230 nan 0.000 0.425 164 K N 4.359 124.815 120.400 0.094 0.000 2.206 164 K HA 0.386 4.707 4.320 -0.000 0.000 0.264 164 K C -1.055 175.617 176.600 0.119 0.000 0.967 164 K CA -0.581 55.764 56.287 0.097 0.000 0.844 164 K CB 1.036 33.566 32.500 0.051 0.000 1.099 164 K HN 0.743 nan 8.250 nan 0.000 0.441 165 Q N 3.035 122.869 119.800 0.057 0.000 2.327 165 Q HA 0.250 4.590 4.340 -0.000 0.000 0.270 165 Q C -1.499 174.449 176.000 -0.088 0.000 1.022 165 Q CA -0.552 55.185 55.803 -0.111 0.000 0.773 165 Q CB 1.738 30.458 28.738 -0.031 0.000 1.251 165 Q HN 0.557 nan 8.270 nan 0.000 0.457 166 T N 3.458 117.928 114.554 -0.139 0.000 2.788 166 T HA 0.336 4.686 4.350 -0.000 0.000 0.296 166 T C -0.618 174.070 174.700 -0.019 0.000 1.009 166 T CA -0.294 61.768 62.100 -0.063 0.000 0.949 166 T CB 1.205 70.035 68.868 -0.063 0.000 0.946 166 T HN 0.438 nan 8.240 nan 0.000 0.453 167 T N 3.508 118.117 114.554 0.092 0.000 2.795 167 T HA 0.649 4.999 4.350 -0.000 0.000 0.282 167 T C 0.083 174.875 174.700 0.154 0.000 0.980 167 T CA -0.750 61.516 62.100 0.277 0.000 1.012 167 T CB 0.921 70.166 68.868 0.628 0.000 0.936 167 T HN 0.678 nan 8.240 nan 0.000 0.457 168 S N 1.441 117.226 115.700 0.142 0.000 2.588 168 S HA 0.854 5.324 4.470 -0.000 0.000 0.275 168 S C -1.135 173.321 174.600 -0.241 0.000 1.130 168 S CA -0.900 57.296 58.200 -0.007 0.000 0.855 168 S CB 1.997 65.157 63.200 -0.065 0.000 1.116 168 S HN 0.653 nan 8.310 nan 0.000 0.472 169 V N 0.908 120.642 119.914 -0.300 0.000 2.851 169 V HA 0.815 4.935 4.120 -0.000 0.000 0.307 169 V C -1.383 174.585 176.094 -0.211 0.000 1.129 169 V CA -0.515 61.446 62.300 -0.565 0.000 0.932 169 V CB 1.860 32.886 31.823 -1.329 0.000 1.024 169 V HN 1.168 nan 8.190 nan 0.000 0.426 170 V N 5.971 125.831 119.914 -0.091 0.000 2.555 170 V HA 0.620 4.740 4.120 -0.000 0.000 0.302 170 V C -0.368 175.783 176.094 0.096 0.000 1.038 170 V CA -0.650 61.654 62.300 0.006 0.000 0.887 170 V CB 1.990 33.828 31.823 0.026 0.000 0.991 170 V HN 1.038 nan 8.190 nan 0.000 0.434 171 N N 5.477 124.233 118.700 0.093 0.000 2.411 171 N HA 0.282 5.022 4.740 -0.000 0.000 0.259 171 N C 0.133 175.746 175.510 0.171 0.000 1.103 171 N CA 0.085 53.233 53.050 0.164 0.000 0.954 171 N CB 0.789 39.337 38.487 0.100 0.000 1.085 171 N HN 0.742 nan 8.380 nan 0.000 0.485 172 L N 1.574 122.937 121.223 0.234 0.000 2.700 172 L HA 0.184 4.524 4.340 -0.000 0.000 0.234 172 L C 0.866 177.847 176.870 0.185 0.000 1.156 172 L CA -0.261 54.685 54.840 0.175 0.000 0.946 172 L CB -0.328 41.822 42.059 0.152 0.000 1.216 172 L HN 0.497 nan 8.230 nan 0.000 0.493 173 S N -1.380 114.465 115.700 0.242 0.000 2.707 173 S HA 0.221 4.691 4.470 -0.000 0.000 0.276 173 S C 1.061 175.764 174.600 0.172 0.000 1.179 173 S CA -0.044 58.301 58.200 0.240 0.000 0.992 173 S CB 1.591 65.021 63.200 0.383 0.000 1.030 173 S HN 0.188 nan 8.310 nan 0.000 0.554 174 S N -0.723 115.061 115.700 0.140 0.000 2.577 174 S HA 0.294 4.764 4.470 -0.000 0.000 0.219 174 S C 0.006 174.671 174.600 0.109 0.000 0.962 174 S CA -0.499 57.761 58.200 0.099 0.000 0.921 174 S CB -0.409 62.831 63.200 0.066 0.000 0.789 174 S HN 0.658 nan 8.310 nan 0.000 0.497 175 E N 1.292 121.595 120.200 0.171 0.000 2.320 175 E HA 0.414 4.764 4.350 -0.000 0.000 0.264 175 E C -0.217 176.497 176.600 0.190 0.000 0.923 175 E CA -0.706 55.806 56.400 0.187 0.000 0.796 175 E CB 1.087 30.919 29.700 0.221 0.000 1.262 175 E HN 0.270 nan 8.360 nan 0.000 0.428 179 L N 1.678 122.832 121.223 -0.115 0.000 2.406 179 L HA 0.797 5.137 4.340 -0.000 0.000 0.270 179 L C -1.262 175.528 176.870 -0.133 0.000 0.982 179 L CA -0.053 54.726 54.840 -0.102 0.000 0.843 179 L CB 1.467 43.370 42.059 -0.260 0.000 1.225 179 L HN 0.579 nan 8.230 nan 0.000 0.412 180 S N 4.233 119.904 115.700 -0.049 0.000 2.668 180 S HA 0.781 5.251 4.470 -0.000 0.000 0.277 180 S C -1.368 173.195 174.600 -0.062 0.000 1.170 180 S CA -0.323 57.813 58.200 -0.106 0.000 0.994 180 S CB 1.568 64.722 63.200 -0.076 0.000 1.051 180 S HN 0.372 nan 8.310 nan 0.000 0.484 181 V N 3.377 123.173 119.914 -0.197 0.000 2.876 181 V HA 1.002 5.122 4.120 -0.000 0.000 0.312 181 V C 0.712 176.826 176.094 0.033 0.000 1.085 181 V CA -0.119 62.102 62.300 -0.131 0.000 0.945 181 V CB 1.711 33.269 31.823 -0.443 0.000 1.017 181 V HN 1.056 nan 8.190 nan 0.000 0.428 182 G N 1.539 110.369 108.800 0.050 0.000 2.619 182 G HA2 0.681 4.641 3.960 -0.000 0.000 0.305 182 G HA3 0.681 4.641 3.960 -0.000 0.000 0.305 182 G C -2.489 172.399 174.900 -0.021 0.000 1.330 182 G CA -0.464 44.737 45.100 0.169 0.000 0.789 182 G HN 0.391 nan 8.290 nan 0.000 0.487 183 Y N -0.982 119.382 120.300 0.106 0.000 2.524 183 Y HA 0.486 5.036 4.550 -0.000 0.000 0.347 183 Y C 0.012 175.969 175.900 0.095 0.000 1.005 183 Y CA -0.776 57.384 58.100 0.099 0.000 1.025 183 Y CB 2.609 41.151 38.460 0.136 0.000 1.275 183 Y HN 0.573 nan 8.280 nan 0.000 0.460 184 H N 1.810 120.955 119.070 0.126 0.000 2.533 184 H HA 0.333 4.889 4.556 -0.000 0.000 0.281 184 H C -0.598 174.800 175.328 0.117 0.000 1.238 184 H CA -0.220 55.857 56.048 0.050 0.000 1.024 184 H CB -0.035 29.631 29.762 -0.161 0.000 1.604 184 H HN 0.565 nan 8.280 nan 0.000 0.531 185 S N 0.886 116.749 115.700 0.272 0.000 2.544 185 S HA 0.292 4.762 4.470 -0.000 0.000 0.290 185 S C 0.456 175.057 174.600 0.002 0.000 1.276 185 S CA -0.132 58.102 58.200 0.057 0.000 1.075 185 S CB 0.820 64.000 63.200 -0.033 0.000 0.849 185 S HN 0.568 nan 8.310 nan 0.000 0.494 186 A N 3.708 126.419 122.820 -0.181 0.000 2.273 186 A HA 0.709 5.029 4.320 -0.000 0.000 0.315 186 A C -0.742 176.677 177.584 -0.274 0.000 1.256 186 A CA -0.623 51.410 52.037 -0.007 0.000 0.851 186 A CB 0.085 19.121 19.000 0.061 0.000 1.172 186 A HN 0.633 nan 8.150 nan 0.000 0.508 187 F N 1.985 122.033 119.950 0.163 0.000 2.443 187 F HA 0.333 4.860 4.527 -0.000 0.000 0.335 187 F C 0.586 176.489 175.800 0.172 0.000 1.104 187 F CA -0.770 57.295 58.000 0.109 0.000 1.013 187 F CB 1.475 40.516 39.000 0.068 0.000 1.136 187 F HN 0.483 nan 8.300 nan 0.000 0.470 188 N N 1.871 120.761 118.700 0.316 0.000 2.483 188 N HA 0.222 4.962 4.740 -0.000 0.000 0.264 188 N C -0.898 174.794 175.510 0.303 0.000 1.197 188 N CA 0.186 53.399 53.050 0.272 0.000 0.927 188 N CB 1.335 39.955 38.487 0.222 0.000 1.065 188 N HN 0.280 nan 8.380 nan 0.000 0.461 189 V N 4.877 124.912 119.914 0.203 0.000 2.501 189 V HA 0.269 4.389 4.120 -0.000 0.000 0.277 189 V C -2.127 173.988 176.094 0.036 0.000 1.004 189 V CA -1.263 61.110 62.300 0.122 0.000 0.862 189 V CB 1.947 33.831 31.823 0.101 0.000 1.035 189 V HN 0.568 nan 8.190 nan 0.000 0.448 190 P HA 0.376 nan 4.420 nan 0.000 0.278 190 P C 0.004 177.270 177.300 -0.056 0.000 1.266 190 P CA -0.309 62.696 63.100 -0.159 0.000 0.807 190 P CB 1.052 32.619 31.700 -0.221 0.000 1.094 191 F N -1.872 118.099 119.950 0.036 0.000 2.682 191 F HA 0.536 5.063 4.527 -0.000 0.000 0.308 191 F C 0.248 176.061 175.800 0.022 0.000 1.093 191 F CA -0.629 57.395 58.000 0.041 0.000 1.244 191 F CB 0.026 39.060 39.000 0.057 0.000 1.052 191 F HN -0.061 nan 8.300 nan 0.000 0.573 192 I N 2.644 123.113 120.570 -0.169 0.000 2.689 192 I HA 0.205 4.375 4.170 -0.000 0.000 0.299 192 I C -0.363 175.704 176.117 -0.083 0.000 1.059 192 I CA -1.064 60.203 61.300 -0.054 0.000 1.055 192 I CB 2.164 40.107 38.000 -0.096 0.000 1.243 192 I HN 0.082 nan 8.210 nan 0.000 0.425 193 E N 3.954 124.135 120.200 -0.032 0.000 2.373 193 E HA 0.270 4.620 4.350 -0.000 0.000 0.263 193 E C 0.597 177.170 176.600 -0.044 0.000 1.073 193 E CA 0.128 56.508 56.400 -0.034 0.000 0.894 193 E CB 1.238 30.928 29.700 -0.015 0.000 1.008 193 E HN 0.860 nan 8.360 nan 0.000 0.420 194 G N 1.044 109.818 108.800 -0.043 0.000 2.136 194 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 194 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 194 G C 0.114 174.978 174.900 -0.060 0.000 0.989 194 G CA 0.472 45.547 45.100 -0.043 0.000 0.682 194 G HN 0.755 nan 8.290 nan 0.000 0.522 195 S N -1.747 113.904 115.700 -0.081 0.000 2.811 195 S HA 0.807 5.277 4.470 -0.000 0.000 0.311 195 S C -1.017 173.527 174.600 -0.094 0.000 1.152 195 S CA 0.507 58.644 58.200 -0.105 0.000 0.864 195 S CB 2.247 65.343 63.200 -0.173 0.000 1.226 195 S HN 0.894 nan 8.310 nan 0.000 0.541 196 E N -0.070 120.070 120.200 -0.100 0.000 2.367 196 E HA 0.319 4.669 4.350 -0.000 0.000 0.273 196 E C -0.166 176.382 176.600 -0.086 0.000 0.903 196 E CA -0.189 56.165 56.400 -0.076 0.000 0.764 196 E CB 1.617 31.283 29.700 -0.056 0.000 1.252 196 E HN 0.848 nan 8.360 nan 0.000 0.446 197 D N 0.686 121.048 120.400 -0.063 0.000 2.172 197 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 197 D C 1.481 177.748 176.300 -0.057 0.000 0.999 197 D CA 2.096 56.063 54.000 -0.056 0.000 0.856 197 D CB -0.534 40.244 40.800 -0.036 0.000 0.934 197 D HN 0.247 nan 8.370 nan 0.000 0.453 198 S N 0.073 115.743 115.700 -0.050 0.000 2.507 198 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 198 S C 1.359 175.929 174.600 -0.049 0.000 0.988 198 S CA 0.411 58.585 58.200 -0.044 0.000 0.944 198 S CB -0.264 62.915 63.200 -0.035 0.000 0.762 198 S HN 0.275 nan 8.310 nan 0.000 0.526 199 N N 0.660 119.321 118.700 -0.065 0.000 2.515 199 N HA 0.069 4.809 4.740 -0.000 0.000 0.185 199 N C -0.144 175.325 175.510 -0.068 0.000 1.109 199 N CA 0.212 53.219 53.050 -0.071 0.000 0.903 199 N CB -0.250 38.180 38.487 -0.095 0.000 0.969 199 N HN 0.324 nan 8.380 nan 0.000 0.450 200 C N 1.888 121.150 119.300 -0.062 0.000 2.350 200 C HA 0.477 4.937 4.460 -0.000 0.000 0.348 200 C C 0.267 175.252 174.990 -0.008 0.000 1.260 200 C CA -0.908 58.093 59.018 -0.029 0.000 1.966 200 C CB 0.786 28.516 27.740 -0.017 0.000 2.380 200 C HN 0.175 nan 8.230 nan 0.000 0.535 201 R N 2.436 122.944 120.500 0.012 0.000 2.561 201 R HA 0.615 4.955 4.340 -0.000 0.000 0.297 201 R C -1.358 174.956 176.300 0.023 0.000 0.969 201 R CA -0.559 55.541 56.100 -0.000 0.000 0.879 201 R CB 1.593 31.885 30.300 -0.014 0.000 1.178 201 R HN 0.513 nan 8.270 nan 0.000 0.445 202 V N 3.716 123.649 119.914 0.033 0.000 2.394 202 V HA 0.388 4.508 4.120 -0.000 0.000 0.282 202 V C 0.190 176.369 176.094 0.143 0.000 1.031 202 V CA -0.674 61.676 62.300 0.084 0.000 0.881 202 V CB 1.620 33.528 31.823 0.140 0.000 0.982 202 V HN 0.500 nan 8.190 nan 0.000 0.451 203 K N 5.394 125.854 120.400 0.101 0.000 2.207 203 K HA 0.787 5.107 4.320 -0.000 0.000 0.255 203 K C -1.189 175.469 176.600 0.097 0.000 0.941 203 K CA -0.537 55.821 56.287 0.118 0.000 0.825 203 K CB 2.242 34.761 32.500 0.033 0.000 1.119 203 K HN 0.518 nan 8.250 nan 0.000 0.430 204 I N 1.133 121.745 120.570 0.070 0.000 2.619 204 I HA 0.076 4.246 4.170 -0.000 0.000 0.292 204 I C 0.165 176.254 176.117 -0.048 0.000 1.100 204 I CA -0.842 60.422 61.300 -0.060 0.000 1.043 204 I CB 2.287 40.094 38.000 -0.321 0.000 1.239 204 I HN 0.573 nan 8.210 nan 0.000 0.420 205 S N 6.585 122.288 115.700 0.006 0.000 4.175 205 S HA 0.298 4.768 4.470 -0.000 0.000 0.193 205 S C 0.095 174.668 174.600 -0.044 0.000 1.373 205 S CA -0.731 57.479 58.200 0.017 0.000 0.908 205 S CB -1.333 61.905 63.200 0.063 0.000 1.547 205 S HN 0.503 nan 8.310 nan 0.000 0.440 206 I N -1.159 119.348 120.570 -0.104 0.000 2.638 206 I HA 0.492 4.662 4.170 -0.000 0.000 0.286 206 I C 0.820 176.939 176.117 0.003 0.000 1.088 206 I CA -0.511 60.719 61.300 -0.117 0.000 1.397 206 I CB 0.793 38.538 38.000 -0.426 0.000 1.414 206 I HN 0.209 nan 8.210 nan 0.000 0.566 207 D N 3.881 124.332 120.400 0.084 0.000 2.844 207 D HA 0.231 4.871 4.640 -0.000 0.000 0.271 207 D C -0.016 176.388 176.300 0.174 0.000 1.386 207 D CA 0.931 54.995 54.000 0.107 0.000 1.053 207 D CB 0.578 41.433 40.800 0.092 0.000 1.107 207 D HN 0.611 nan 8.370 nan 0.000 0.395 208 K N -0.469 120.093 120.400 0.270 0.000 2.328 208 K HA 0.301 4.621 4.320 -0.000 0.000 0.246 208 K C -1.011 175.871 176.600 0.470 0.000 0.955 208 K CA -0.967 55.464 56.287 0.240 0.000 0.817 208 K CB 2.310 34.777 32.500 -0.054 0.000 1.208 208 K HN 0.026 nan 8.250 nan 0.000 0.432 209 F N 1.399 121.493 119.950 0.239 0.000 2.396 209 F HA 0.344 4.871 4.527 0.000 0.000 0.343 209 F C -1.205 174.552 175.800 -0.072 0.000 1.104 209 F CA -0.633 57.475 58.000 0.181 0.000 1.161 209 F CB 0.552 39.693 39.000 0.235 0.000 1.146 209 F HN 0.398 nan 8.300 nan 0.000 0.522 210 W N 6.895 127.824 121.300 -0.618 0.000 2.411 210 W HA 0.433 5.093 4.660 -0.000 0.000 0.317 210 W C -0.438 175.594 176.519 -0.812 0.000 1.030 210 W CA -1.013 56.036 57.345 -0.493 0.000 1.239 210 W CB 1.169 30.515 29.460 -0.192 0.000 1.304 210 W HN 0.442 nan 8.180 nan 0.000 0.437 211 K N 2.505 122.659 120.400 -0.410 0.000 2.355 211 K HA 0.174 4.494 4.320 -0.000 0.000 0.270 211 K C -0.038 176.503 176.600 -0.099 0.000 1.003 211 K CA 0.335 56.459 56.287 -0.272 0.000 0.957 211 K CB 0.655 33.173 32.500 0.031 0.000 0.939 211 K HN 0.520 nan 8.250 nan 0.000 0.482 212 Q N 1.735 121.498 119.800 -0.061 0.000 2.348 212 Q HA 0.187 4.527 4.340 -0.000 0.000 0.271 212 Q C -0.958 175.043 176.000 0.001 0.000 1.067 212 Q CA -1.105 54.682 55.803 -0.027 0.000 0.839 212 Q CB 1.741 30.460 28.738 -0.030 0.000 1.354 212 Q HN 0.783 nan 8.270 nan 0.000 0.447 213 D N -0.638 119.759 120.400 -0.005 0.000 2.478 213 D HA 0.024 4.664 4.640 -0.000 0.000 0.274 213 D C 0.788 177.089 176.300 0.002 0.000 1.234 213 D CA -0.304 53.698 54.000 0.003 0.000 1.069 213 D CB 0.273 41.071 40.800 -0.003 0.000 1.113 213 D HN 0.464 nan 8.370 nan 0.000 0.571 214 S N -1.319 114.383 115.700 0.004 0.000 2.507 214 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 214 S C 1.343 175.940 174.600 -0.006 0.000 0.988 214 S CA 0.360 58.563 58.200 0.004 0.000 0.944 214 S CB -0.440 62.764 63.200 0.006 0.000 0.762 214 S HN 0.484 nan 8.310 nan 0.000 0.526 215 R N 0.917 121.407 120.500 -0.017 0.000 2.388 215 R HA 0.278 4.618 4.340 -0.000 0.000 0.247 215 R C -0.200 176.073 176.300 -0.045 0.000 0.931 215 R CA -0.011 56.071 56.100 -0.030 0.000 1.082 215 R CB -0.092 30.188 30.300 -0.034 0.000 1.135 215 R HN 0.236 nan 8.270 nan 0.000 0.525 216 N N 0.503 119.181 118.700 -0.037 0.000 2.741 216 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 216 N C -0.855 174.612 175.510 -0.072 0.000 1.112 216 N CA 1.015 54.036 53.050 -0.049 0.000 0.750 216 N CB -1.266 37.183 38.487 -0.062 0.000 1.119 216 N HN 0.258 nan 8.380 nan 0.000 0.561 217 L N 0.375 121.559 121.223 -0.066 0.000 2.343 217 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 217 L C -1.855 174.974 176.870 -0.068 0.000 1.056 217 L CA -1.828 52.962 54.840 -0.083 0.000 0.804 217 L CB 0.955 42.968 42.059 -0.076 0.000 1.203 217 L HN -0.244 nan 8.230 nan 0.000 0.440 218 P HA 0.011 nan 4.420 nan 0.000 0.268 218 P C 0.597 177.889 177.300 -0.014 0.000 1.205 218 P CA -0.166 62.906 63.100 -0.047 0.000 0.771 218 P CB 0.617 32.266 31.700 -0.085 0.000 0.858 219 T N -0.654 113.913 114.554 0.023 0.000 3.023 219 T HA 0.137 4.487 4.350 -0.000 0.000 0.266 219 T C 1.418 176.147 174.700 0.048 0.000 1.093 219 T CA 0.946 63.065 62.100 0.031 0.000 1.129 219 T CB -0.823 68.072 68.868 0.046 0.000 0.899 219 T HN 0.624 nan 8.240 nan 0.000 0.491 220 G N 0.933 109.796 108.800 0.106 0.000 2.213 220 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.226 220 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.226 220 G C -0.220 174.755 174.900 0.124 0.000 0.992 220 G CA -0.087 45.107 45.100 0.158 0.000 0.632 220 G HN 0.647 nan 8.290 nan 0.000 0.511 221 E N 1.213 121.421 120.200 0.012 0.000 2.313 221 E HA 0.539 4.889 4.350 -0.000 0.000 0.276 221 E C 0.306 176.588 176.600 -0.530 0.000 1.031 221 E CA 0.363 56.621 56.400 -0.237 0.000 0.857 221 E CB 1.271 30.933 29.700 -0.065 0.000 1.040 221 E HN 0.525 nan 8.360 nan 0.000 0.408 222 S N 2.161 117.226 115.700 -1.058 0.000 2.548 222 S HA 0.742 5.212 4.470 -0.000 0.000 0.286 222 S C -0.967 172.861 174.600 -1.287 0.000 1.098 222 S CA -0.891 56.503 58.200 -1.344 0.000 0.930 222 S CB 0.868 62.844 63.200 -2.040 0.000 1.070 222 S HN 0.336 nan 8.310 nan 0.000 0.480 223 F N 0.287 120.045 119.950 -0.319 0.000 2.588 223 F HA 0.749 5.276 4.527 -0.000 0.000 0.310 223 F C 0.507 176.314 175.800 0.011 0.000 1.082 223 F CA -0.928 57.031 58.000 -0.070 0.000 0.929 223 F CB 1.815 40.867 39.000 0.088 0.000 1.254 223 F HN 0.945 nan 8.300 nan 0.000 0.455 224 A N 2.428 125.371 122.820 0.204 0.000 2.498 224 A HA 0.463 4.783 4.320 -0.000 0.000 0.239 224 A C -2.472 175.242 177.584 0.215 0.000 1.068 224 A CA -1.095 51.041 52.037 0.164 0.000 0.766 224 A CB -0.678 18.386 19.000 0.107 0.000 1.003 224 A HN 0.431 nan 8.150 nan 0.000 0.497 225 P HA 0.181 nan 4.420 nan 0.000 0.264 225 P C -0.073 177.282 177.300 0.093 0.000 1.183 225 P CA 0.514 63.723 63.100 0.181 0.000 0.763 225 P CB 0.494 32.279 31.700 0.141 0.000 0.807 226 T N -0.600 113.977 114.554 0.038 0.000 2.906 226 T HA 0.677 5.027 4.350 -0.000 0.000 0.295 226 T C 0.513 175.185 174.700 -0.046 0.000 1.061 226 T CA -0.101 61.993 62.100 -0.010 0.000 1.000 226 T CB 1.782 70.630 68.868 -0.035 0.000 1.103 226 T HN 0.678 nan 8.240 nan 0.000 0.486 227 G N 1.703 110.476 108.800 -0.046 0.000 2.611 227 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.301 227 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.301 227 G C 0.767 175.628 174.900 -0.065 0.000 1.233 227 G CA 0.814 45.878 45.100 -0.060 0.000 0.993 227 G HN 1.095 nan 8.290 nan 0.000 0.553 228 E N 0.341 120.493 120.200 -0.080 0.000 2.209 228 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 228 E C 2.576 179.093 176.600 -0.139 0.000 0.993 228 E CA 1.687 58.026 56.400 -0.102 0.000 0.819 228 E CB -0.202 29.448 29.700 -0.082 0.000 0.745 228 E HN 0.661 nan 8.360 nan 0.000 0.477 229 Q N 0.052 119.819 119.800 -0.055 0.000 2.170 229 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 229 Q C 1.968 177.988 176.000 0.032 0.000 0.976 229 Q CA 1.272 57.114 55.803 0.064 0.000 0.858 229 Q CB 0.000 28.841 28.738 0.171 0.000 0.907 229 Q HN 0.188 nan 8.270 nan 0.000 0.433 230 K N 0.785 121.178 120.400 -0.011 0.000 2.209 230 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 230 K C 1.662 178.237 176.600 -0.040 0.000 1.048 230 K CA 1.080 57.362 56.287 -0.007 0.000 0.940 230 K CB 0.012 32.505 32.500 -0.012 0.000 0.729 230 K HN 0.307 nan 8.250 nan 0.000 0.451 231 E N -0.066 120.063 120.200 -0.118 0.000 2.268 231 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 231 E C 1.336 177.851 176.600 -0.142 0.000 0.995 231 E CA 0.829 57.140 56.400 -0.149 0.000 0.836 231 E CB -0.117 29.458 29.700 -0.207 0.000 0.763 231 E HN 0.344 nan 8.360 nan 0.000 0.491 232 Y N 0.219 120.471 120.300 -0.081 0.000 2.384 232 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 232 Y C 1.776 177.624 175.900 -0.086 0.000 1.152 232 Y CA 0.878 58.913 58.100 -0.109 0.000 1.258 232 Y CB -0.064 38.266 38.460 -0.217 0.000 0.979 232 Y HN 0.048 nan 8.280 nan 0.000 0.549 233 L N -1.541 119.720 121.223 0.064 0.000 2.640 233 L HA 0.111 4.451 4.340 -0.000 0.000 0.230 233 L C 1.205 178.081 176.870 0.010 0.000 1.123 233 L CA 0.189 55.049 54.840 0.033 0.000 0.900 233 L CB 0.201 42.276 42.059 0.026 0.000 1.146 233 L HN 0.146 nan 8.230 nan 0.000 0.484 234 E N -0.515 119.681 120.200 -0.006 0.000 3.130 234 E HA 0.159 4.509 4.350 -0.000 0.000 0.264 234 E C 0.659 177.244 176.600 -0.026 0.000 1.006 234 E CA -0.332 56.057 56.400 -0.018 0.000 0.973 234 E CB 0.239 29.923 29.700 -0.026 0.000 3.001 234 E HN 0.125 nan 8.360 nan 0.000 0.586 235 N N 0.173 118.849 118.700 -0.039 0.000 2.422 235 N HA 0.116 4.856 4.740 -0.000 0.000 0.181 235 N C 0.151 175.634 175.510 -0.045 0.000 1.080 235 N CA 0.996 54.022 53.050 -0.040 0.000 0.893 235 N CB 1.241 39.703 38.487 -0.042 0.000 0.973 235 N HN 0.402 nan 8.380 nan 0.000 0.456 236 G N 0.155 108.918 108.800 -0.060 0.000 2.712 236 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 236 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 236 G C -0.814 174.007 174.900 -0.131 0.000 1.181 236 G CA -0.789 44.272 45.100 -0.066 0.000 0.762 236 G HN 0.004 nan 8.290 nan 0.000 0.641 237 V N 1.651 121.444 119.914 -0.202 0.000 2.465 237 V HA 0.616 4.736 4.120 -0.000 0.000 0.279 237 V C 1.268 177.290 176.094 -0.120 0.000 1.045 237 V CA 0.225 62.366 62.300 -0.266 0.000 0.938 237 V CB 1.564 33.027 31.823 -0.601 0.000 0.986 237 V HN 2.029 nan 8.190 nan 0.000 0.467 238 A N 4.526 127.293 122.820 -0.089 0.000 2.797 238 A HA 0.269 4.589 4.320 -0.000 0.000 0.296 238 A C 1.152 178.687 177.584 -0.082 0.000 1.580 238 A CA 0.104 52.107 52.037 -0.056 0.000 1.277 238 A CB 0.137 19.121 19.000 -0.028 0.000 1.101 238 A HN 0.870 nan 8.150 nan 0.000 0.562 239 V N 2.756 122.623 119.914 -0.078 0.000 2.626 239 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 239 V C 2.314 178.314 176.094 -0.156 0.000 1.067 239 V CA 2.592 64.826 62.300 -0.109 0.000 1.081 239 V CB -0.315 31.487 31.823 -0.035 0.000 0.686 239 V HN 0.873 nan 8.190 nan 0.000 0.468 240 A N -1.472 121.284 122.820 -0.106 0.000 2.167 240 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 240 A C 2.348 179.881 177.584 -0.086 0.000 1.151 240 A CA 1.345 53.322 52.037 -0.100 0.000 0.735 240 A CB -0.386 18.575 19.000 -0.064 0.000 0.802 240 A HN 0.516 nan 8.150 nan 0.000 0.467 241 S N -0.633 115.025 115.700 -0.070 0.000 2.399 241 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 241 S C 0.605 175.269 174.600 0.106 0.000 1.022 241 S CA 1.407 59.626 58.200 0.032 0.000 0.983 241 S CB -0.262 63.017 63.200 0.131 0.000 0.803 241 S HN 1.003 nan 8.310 nan 0.000 0.480 242 H N -3.041 116.001 119.070 -0.047 0.000 2.950 242 H HA 0.490 5.046 4.556 -0.000 0.000 0.307 242 H C -3.569 171.730 175.328 -0.048 0.000 1.403 242 H CA -2.022 54.000 56.048 -0.042 0.000 1.145 242 H CB -0.013 29.729 29.762 -0.032 0.000 1.844 242 H HN -0.245 nan 8.280 nan 0.000 0.515 243 P HA 0.235 nan 4.420 nan 0.000 0.268 243 P C -0.658 176.629 177.300 -0.022 0.000 1.204 243 P CA 0.204 63.272 63.100 -0.053 0.000 0.768 243 P CB 0.490 32.203 31.700 0.023 0.000 0.842 244 I N 2.047 122.572 120.570 -0.074 0.000 2.569 244 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 244 I C -0.090 176.099 176.117 0.119 0.000 1.088 244 I CA -0.377 60.941 61.300 0.031 0.000 1.047 244 I CB 2.384 40.381 38.000 -0.005 0.000 1.237 244 I HN 0.289 nan 8.210 nan 0.000 0.421 245 E N 4.932 125.259 120.200 0.211 0.000 2.448 245 E HA 0.495 4.845 4.350 -0.000 0.000 0.288 245 E C -1.822 174.912 176.600 0.224 0.000 0.936 245 E CA -0.230 56.342 56.400 0.286 0.000 0.809 245 E CB 1.406 31.318 29.700 0.353 0.000 1.408 245 E HN 0.593 nan 8.360 nan 0.000 0.393 246 S N 2.927 118.749 115.700 0.202 0.000 2.546 246 S HA 0.516 4.986 4.470 -0.000 0.000 0.274 246 S C -1.547 173.032 174.600 -0.034 0.000 1.121 246 S CA -0.724 57.549 58.200 0.122 0.000 0.887 246 S CB 1.586 64.865 63.200 0.132 0.000 1.094 246 S HN 0.511 nan 8.310 nan 0.000 0.474 247 L N 3.056 124.174 121.223 -0.175 0.000 2.313 247 L HA 0.781 5.121 4.340 -0.000 0.000 0.283 247 L C -1.914 174.828 176.870 -0.215 0.000 1.013 247 L CA -0.149 54.623 54.840 -0.113 0.000 0.816 247 L CB 0.139 42.162 42.059 -0.060 0.000 1.236 247 L HN 0.571 nan 8.230 nan 0.000 0.419 248 F N 1.867 122.015 119.950 0.330 0.000 2.577 248 F HA 0.636 5.163 4.527 -0.000 0.000 0.318 248 F C 0.450 176.417 175.800 0.278 0.000 1.065 248 F CA -0.598 57.629 58.000 0.377 0.000 0.929 248 F CB 2.169 41.289 39.000 0.200 0.000 1.237 248 F HN 0.548 nan 8.300 nan 0.000 0.468 249 S N 1.974 117.948 115.700 0.456 0.000 2.601 249 S HA 0.765 5.235 4.470 -0.000 0.000 0.271 249 S C -0.673 173.929 174.600 0.004 0.000 1.305 249 S CA -0.784 57.326 58.200 -0.151 0.000 1.022 249 S CB 0.886 64.008 63.200 -0.130 0.000 0.940 249 S HN 0.533 nan 8.310 nan 0.000 0.525 250 L N 1.619 122.765 121.223 -0.128 0.000 2.334 250 L HA 0.664 5.004 4.340 -0.000 0.000 0.272 250 L C 0.207 177.047 176.870 -0.049 0.000 1.020 250 L CA -0.830 53.977 54.840 -0.055 0.000 0.812 250 L CB 1.512 43.538 42.059 -0.055 0.000 1.264 250 L HN 0.894 nan 8.230 nan 0.000 0.439 251 K N -0.772 119.612 120.400 -0.027 0.000 2.439 251 K HA 0.538 4.858 4.320 -0.000 0.000 0.260 251 K C -1.642 174.946 176.600 -0.019 0.000 1.032 251 K CA -1.056 55.221 56.287 -0.016 0.000 0.882 251 K CB 1.623 34.127 32.500 0.007 0.000 1.420 251 K HN 0.184 nan 8.250 nan 0.000 0.455 252 D N 1.264 121.657 120.400 -0.010 0.000 2.302 252 D HA 0.359 4.999 4.640 -0.000 0.000 0.248 252 D C 0.129 176.453 176.300 0.040 0.000 1.094 252 D CA -0.180 53.821 54.000 0.003 0.000 0.897 252 D CB 0.864 41.666 40.800 0.003 0.000 1.200 252 D HN 0.563 nan 8.370 nan 0.000 0.429 253 I N -2.336 118.284 120.570 0.084 0.000 3.067 253 I HA 0.518 4.688 4.170 -0.000 0.000 0.312 253 I C -0.694 175.488 176.117 0.109 0.000 1.073 253 I CA -1.030 60.326 61.300 0.094 0.000 1.016 253 I CB 2.054 40.119 38.000 0.108 0.000 1.227 253 I HN -0.109 nan 8.210 nan 0.000 0.456 254 D N 2.716 123.162 120.400 0.077 0.000 2.232 254 D HA 0.494 5.134 4.640 -0.000 0.000 0.242 254 D C -0.859 175.474 176.300 0.055 0.000 1.093 254 D CA -0.072 53.968 54.000 0.067 0.000 0.845 254 D CB 2.507 43.332 40.800 0.042 0.000 1.124 254 D HN 0.280 nan 8.370 nan 0.000 0.467 255 V N 3.679 123.627 119.914 0.057 0.000 2.482 255 V HA 0.163 4.283 4.120 -0.000 0.000 0.295 255 V C -0.076 176.025 176.094 0.011 0.000 1.026 255 V CA -0.948 61.355 62.300 0.007 0.000 0.856 255 V CB 1.335 33.120 31.823 -0.062 0.000 1.001 255 V HN 0.534 nan 8.190 nan 0.000 0.424 256 N N 4.096 122.797 118.700 0.002 0.000 2.725 256 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 256 N C 1.162 176.683 175.510 0.018 0.000 1.031 256 N CA 1.600 54.653 53.050 0.006 0.000 0.720 256 N CB -1.002 37.486 38.487 0.002 0.000 0.930 256 N HN 1.580 nan 8.380 nan 0.000 0.543 257 G N -1.337 107.476 108.800 0.021 0.000 2.179 257 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 257 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 257 G C -0.008 174.911 174.900 0.032 0.000 0.977 257 G CA 1.088 46.202 45.100 0.023 0.000 0.641 257 G HN 0.886 nan 8.290 nan 0.000 0.533 258 K N -0.581 119.847 120.400 0.047 0.000 2.480 258 K HA 0.747 5.067 4.320 -0.000 0.000 0.258 258 K C 0.022 176.676 176.600 0.090 0.000 0.990 258 K CA -0.396 55.928 56.287 0.062 0.000 0.857 258 K CB 1.211 33.751 32.500 0.067 0.000 1.384 258 K HN 0.357 nan 8.250 nan 0.000 0.446 259 T N -1.102 113.504 114.554 0.087 0.000 2.899 259 T HA 0.463 4.813 4.350 -0.000 0.000 0.295 259 T C -0.586 174.222 174.700 0.180 0.000 1.033 259 T CA -0.487 61.675 62.100 0.104 0.000 1.084 259 T CB 0.241 69.142 68.868 0.055 0.000 0.979 259 T HN 0.508 nan 8.240 nan 0.000 0.532 260 F N 0.996 120.955 119.950 0.016 0.000 2.581 260 F HA 0.632 5.159 4.527 0.000 0.000 0.311 260 F C -0.601 175.202 175.800 0.005 0.000 1.113 260 F CA -1.172 56.839 58.000 0.019 0.000 0.935 260 F CB 1.923 40.936 39.000 0.022 0.000 1.232 260 F HN 0.815 nan 8.300 nan 0.000 0.445 261 R N 4.314 124.307 120.500 -0.846 0.000 2.561 261 R HA 0.781 5.121 4.340 -0.000 0.000 0.297 261 R C -0.457 175.215 176.300 -1.047 0.000 0.969 261 R CA -0.032 55.683 56.100 -0.641 0.000 0.879 261 R CB 1.755 31.873 30.300 -0.303 0.000 1.178 261 R HN 1.172 nan 8.270 nan 0.000 0.445 262 G N 1.558 110.015 108.800 -0.572 0.000 2.260 262 G HA2 0.326 4.286 3.960 -0.000 0.000 0.250 262 G HA3 0.326 4.286 3.960 -0.000 0.000 0.250 262 G C -1.821 173.117 174.900 0.063 0.000 1.340 262 G CA -0.304 44.584 45.100 -0.354 0.000 1.056 262 G HN 0.865 nan 8.290 nan 0.000 0.471 263 A N -1.549 121.359 122.820 0.148 0.000 2.515 263 A HA 0.988 5.308 4.320 -0.000 0.000 0.296 263 A C -0.047 177.593 177.584 0.093 0.000 1.094 263 A CA 0.271 52.372 52.037 0.108 0.000 0.718 263 A CB 1.216 20.221 19.000 0.008 0.000 1.307 263 A HN 2.607 nan 8.150 nan 0.000 0.408 264 C N -0.171 119.119 119.300 -0.017 0.000 3.173 264 C HA 0.858 5.318 4.460 -0.000 0.000 0.310 264 C C -1.057 173.872 174.990 -0.101 0.000 1.306 264 C CA -0.794 58.157 59.018 -0.111 0.000 1.426 264 C CB 0.212 27.856 27.740 -0.160 0.000 1.800 264 C HN 0.750 nan 8.230 nan 0.000 0.470 265 I N 2.237 122.730 120.570 -0.128 0.000 2.411 265 I HA 0.408 4.578 4.170 -0.000 0.000 0.284 265 I C -0.210 175.973 176.117 0.110 0.000 1.012 265 I CA -0.033 61.266 61.300 -0.002 0.000 1.119 265 I CB 1.319 39.332 38.000 0.022 0.000 1.261 265 I HN 0.723 nan 8.210 nan 0.000 0.448 266 E N 4.759 125.029 120.200 0.117 0.000 2.175 266 E HA 0.230 4.580 4.350 -0.000 0.000 0.278 266 E C -0.969 175.718 176.600 0.145 0.000 0.969 266 E CA -0.591 55.886 56.400 0.128 0.000 0.796 266 E CB 2.144 31.868 29.700 0.040 0.000 1.104 266 E HN 0.359 nan 8.360 nan 0.000 0.395 267 D N 2.602 123.104 120.400 0.170 0.000 2.458 267 D HA 0.235 4.875 4.640 -0.000 0.000 0.258 267 D C 0.542 176.852 176.300 0.017 0.000 1.134 267 D CA -0.362 53.642 54.000 0.008 0.000 0.915 267 D CB 0.909 41.588 40.800 -0.202 0.000 1.028 267 D HN 0.519 nan 8.370 nan 0.000 0.508 268 A N 2.320 125.144 122.820 0.006 0.000 1.978 268 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 268 A C 2.181 179.760 177.584 -0.008 0.000 1.170 268 A CA 2.081 54.119 52.037 0.002 0.000 0.636 268 A CB -0.458 18.537 19.000 -0.007 0.000 0.810 268 A HN 0.568 nan 8.150 nan 0.000 0.448 269 S N -0.825 114.860 115.700 -0.025 0.000 2.400 269 S HA -0.122 4.348 4.470 -0.000 0.000 0.232 269 S C 1.483 176.067 174.600 -0.026 0.000 1.025 269 S CA 1.515 59.697 58.200 -0.031 0.000 0.993 269 S CB -0.137 63.035 63.200 -0.046 0.000 0.808 269 S HN 0.436 nan 8.310 nan 0.000 0.478 270 K N 0.999 121.384 120.400 -0.025 0.000 2.373 270 K HA 0.249 4.569 4.320 -0.000 0.000 0.202 270 K C 0.312 176.926 176.600 0.023 0.000 1.025 270 K CA 0.182 56.463 56.287 -0.010 0.000 1.115 270 K CB -0.356 32.125 32.500 -0.031 0.000 0.858 270 K HN 0.486 nan 8.250 nan 0.000 0.525 271 N N 1.328 120.043 118.700 0.025 0.000 2.721 271 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 271 N C -1.491 174.055 175.510 0.060 0.000 1.072 271 N CA 1.065 54.135 53.050 0.033 0.000 0.710 271 N CB -0.954 37.545 38.487 0.020 0.000 0.993 271 N HN 0.054 nan 8.380 nan 0.000 0.547 272 T N 0.430 115.049 114.554 0.107 0.000 2.886 272 T HA 0.440 4.790 4.350 -0.000 0.000 0.292 272 T C -0.449 174.380 174.700 0.215 0.000 1.012 272 T CA -0.741 61.459 62.100 0.167 0.000 0.982 272 T CB 2.103 71.128 68.868 0.261 0.000 1.018 272 T HN 0.316 nan 8.240 nan 0.000 0.451 273 R N 2.380 122.923 120.500 0.073 0.000 2.480 273 R HA 0.665 5.005 4.340 -0.000 0.000 0.306 273 R C -1.429 174.739 176.300 -0.220 0.000 0.958 273 R CA -0.552 55.529 56.100 -0.031 0.000 0.861 273 R CB 1.213 31.482 30.300 -0.051 0.000 1.171 273 R HN 0.454 nan 8.270 nan 0.000 0.445 274 V N 5.255 124.910 119.914 -0.431 0.000 2.432 274 V HA 0.286 4.406 4.120 -0.000 0.000 0.275 274 V C -0.168 175.705 176.094 -0.368 0.000 1.043 274 V CA -0.480 61.531 62.300 -0.482 0.000 0.925 274 V CB 1.545 32.952 31.823 -0.694 0.000 0.985 274 V HN 0.486 nan 8.190 nan 0.000 0.466 275 V N 5.563 125.217 119.914 -0.433 0.000 2.459 275 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 275 V C -0.931 174.982 176.094 -0.302 0.000 1.029 275 V CA -0.762 61.263 62.300 -0.459 0.000 0.874 275 V CB 1.768 33.067 31.823 -0.874 0.000 0.985 275 V HN 0.731 nan 8.190 nan 0.000 0.438 276 Y N 4.303 124.484 120.300 -0.199 0.000 2.555 276 Y HA 0.511 5.061 4.550 0.000 0.000 0.326 276 Y C 0.048 175.946 175.900 -0.003 0.000 0.984 276 Y CA -1.234 56.812 58.100 -0.090 0.000 1.298 276 Y CB 1.022 39.416 38.460 -0.110 0.000 1.094 276 Y HN 0.835 nan 8.280 nan 0.000 0.500 280 S N -0.147 115.545 115.700 -0.015 0.000 2.507 280 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 280 S C 1.078 175.665 174.600 -0.021 0.000 0.988 280 S CA 1.304 59.493 58.200 -0.018 0.000 0.944 280 S CB -0.677 62.504 63.200 -0.032 0.000 0.762 280 S HN 0.703 nan 8.310 nan 0.000 0.526 281 E N 0.533 120.686 120.200 -0.078 0.000 2.204 281 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 281 E C -0.504 176.014 176.600 -0.137 0.000 0.990 281 E CA 0.694 57.030 56.400 -0.107 0.000 0.821 281 E CB -0.262 29.301 29.700 -0.228 0.000 0.750 281 E HN 0.739 nan 8.360 nan 0.000 0.477 282 Y N 0.363 120.740 120.300 0.129 0.000 2.404 282 Y HA 0.218 4.768 4.550 0.000 0.000 0.344 282 Y C 1.069 176.990 175.900 0.035 0.000 0.995 282 Y CA -0.139 58.024 58.100 0.104 0.000 1.201 282 Y CB 1.013 39.510 38.460 0.062 0.000 1.151 282 Y HN -0.190 nan 8.280 nan 0.000 0.517 283 K N 2.257 122.761 120.400 0.173 0.000 2.391 283 K HA 0.177 4.497 4.320 -0.000 0.000 0.197 283 K C -0.817 175.676 176.600 -0.179 0.000 1.087 283 K CA 0.250 56.548 56.287 0.019 0.000 1.012 283 K CB 0.701 33.236 32.500 0.058 0.000 0.925 283 K HN 0.469 nan 8.250 nan 0.000 0.547 284 Y N 0.006 120.339 120.300 0.055 0.000 2.634 284 Y HA 0.563 5.113 4.550 -0.000 0.000 0.340 284 Y C -0.983 174.961 175.900 0.072 0.000 1.058 284 Y CA -1.193 56.927 58.100 0.033 0.000 1.081 284 Y CB 2.006 40.423 38.460 -0.070 0.000 1.295 284 Y HN -0.215 nan 8.280 nan 0.000 0.487 285 L N 0.969 122.345 121.223 0.255 0.000 2.513 285 L HA 0.765 5.105 4.340 -0.000 0.000 0.261 285 L C -2.020 174.975 176.870 0.207 0.000 0.945 285 L CA -0.650 54.302 54.840 0.187 0.000 0.848 285 L CB 1.809 43.950 42.059 0.136 0.000 1.334 285 L HN 0.431 nan 8.230 nan 0.000 0.407 286 V N 5.336 125.337 119.914 0.145 0.000 2.435 286 V HA 0.486 4.606 4.120 -0.000 0.000 0.290 286 V C -0.185 176.007 176.094 0.164 0.000 1.030 286 V CA -0.416 61.962 62.300 0.130 0.000 0.881 286 V CB 1.720 33.576 31.823 0.055 0.000 0.983 286 V HN 0.635 nan 8.190 nan 0.000 0.445 287 I N 4.741 125.439 120.570 0.213 0.000 2.378 287 I HA 0.607 4.777 4.170 -0.000 0.000 0.291 287 I C -1.612 174.675 176.117 0.284 0.000 0.992 287 I CA -0.471 60.964 61.300 0.224 0.000 1.154 287 I CB 1.199 39.320 38.000 0.201 0.000 1.315 287 I HN 0.845 nan 8.210 nan 0.000 0.448 288 W N 9.064 130.387 121.300 0.039 0.000 2.968 288 W HA 0.394 5.054 4.660 0.000 0.000 0.337 288 W C -0.837 175.657 176.519 -0.041 0.000 1.060 288 W CA -0.692 56.660 57.345 0.012 0.000 1.240 288 W CB 1.158 30.625 29.460 0.012 0.000 1.370 288 W HN 0.567 nan 8.180 nan 0.000 0.459 289 N N 3.619 121.956 118.700 -0.607 0.000 2.214 289 N HA 0.128 4.868 4.740 -0.000 0.000 0.214 289 N C -0.085 174.771 175.510 -1.089 0.000 1.132 289 N CA 0.216 52.824 53.050 -0.737 0.000 0.856 289 N CB -0.220 38.023 38.487 -0.407 0.000 1.020 289 N HN 0.491 nan 8.380 nan 0.000 0.509 293 D N 0.119 120.438 120.400 -0.135 0.000 2.440 293 D HA 0.175 4.815 4.640 -0.000 0.000 0.216 293 D C 1.086 177.369 176.300 -0.030 0.000 1.150 293 D CA -0.123 53.838 54.000 -0.066 0.000 0.832 293 D CB 0.227 41.002 40.800 -0.042 0.000 0.992 293 D HN 0.286 nan 8.370 nan 0.000 0.502 294 K N 0.824 121.205 120.400 -0.032 0.000 2.414 294 K HA 0.175 4.495 4.320 -0.000 0.000 0.204 294 K C -0.095 176.610 176.600 0.176 0.000 1.026 294 K CA -0.400 55.942 56.287 0.091 0.000 1.108 294 K CB 0.634 33.247 32.500 0.188 0.000 0.855 294 K HN -0.144 nan 8.250 nan 0.000 0.517 295 K N -0.011 120.438 120.400 0.083 0.000 3.251 295 K HA -0.216 4.104 4.320 -0.000 0.000 0.282 295 K C -0.929 175.795 176.600 0.207 0.000 1.201 295 K CA 1.080 57.427 56.287 0.100 0.000 0.827 295 K CB -2.382 30.170 32.500 0.087 0.000 1.286 295 K HN 0.495 nan 8.250 nan 0.000 0.503 296 Y N -2.989 117.299 120.300 -0.019 0.000 2.656 296 Y HA 0.696 5.246 4.550 -0.000 0.000 0.334 296 Y C -1.633 174.259 175.900 -0.014 0.000 1.179 296 Y CA -0.661 57.447 58.100 0.013 0.000 1.050 296 Y CB 1.263 39.723 38.460 -0.001 0.000 1.308 296 Y HN 0.074 nan 8.280 nan 0.000 0.456 297 A N 0.973 123.804 122.820 0.019 0.000 2.520 297 A HA 0.706 5.026 4.320 -0.000 0.000 0.298 297 A C -1.728 175.991 177.584 0.225 0.000 1.051 297 A CA -0.687 51.294 52.037 -0.093 0.000 0.690 297 A CB 1.052 20.047 19.000 -0.010 0.000 1.281 297 A HN 0.999 nan 8.150 nan 0.000 0.402 298 C N 1.868 121.300 119.300 0.221 0.000 2.295 298 C HA 0.631 5.091 4.460 -0.000 0.000 0.331 298 C C 0.065 175.253 174.990 0.329 0.000 1.280 298 C CA -0.215 59.035 59.018 0.388 0.000 1.746 298 C CB -0.795 27.240 27.740 0.492 0.000 2.328 298 C HN 0.591 nan 8.230 nan 0.000 0.521 299 I N 3.485 124.311 120.570 0.427 0.000 2.390 299 I HA 0.272 4.442 4.170 -0.000 0.000 0.283 299 I C -0.190 176.151 176.117 0.374 0.000 1.016 299 I CA 0.108 61.622 61.300 0.356 0.000 1.151 299 I CB 0.785 38.987 38.000 0.337 0.000 1.293 299 I HN 0.682 nan 8.210 nan 0.000 0.458 300 E N 8.474 128.799 120.200 0.208 0.000 2.256 300 E HA 0.291 4.641 4.350 -0.000 0.000 0.243 300 E C -2.510 174.161 176.600 0.119 0.000 0.925 300 E CA -1.859 54.630 56.400 0.148 0.000 0.748 300 E CB 1.238 30.933 29.700 -0.009 0.000 1.206 300 E HN 0.278 nan 8.360 nan 0.000 0.428 301 P HA 0.022 nan 4.420 nan 0.000 0.275 301 P C -0.735 176.673 177.300 0.179 0.000 1.228 301 P CA -0.166 62.946 63.100 0.020 0.000 0.786 301 P CB 1.029 32.514 31.700 -0.357 0.000 0.927 302 Q N -0.132 119.841 119.800 0.288 0.000 2.359 302 Q HA 0.273 4.613 4.340 -0.000 0.000 0.274 302 Q C 0.909 177.113 176.000 0.339 0.000 1.074 302 Q CA -0.630 55.348 55.803 0.291 0.000 0.810 302 Q CB 1.752 30.577 28.738 0.144 0.000 1.342 302 Q HN 0.449 nan 8.270 nan 0.000 0.427 303 T N -2.629 112.044 114.554 0.199 0.000 3.035 303 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 303 T C 0.796 175.551 174.700 0.091 0.000 1.109 303 T CA 0.937 63.081 62.100 0.073 0.000 1.119 303 T CB -0.012 68.764 68.868 -0.154 0.000 0.900 303 T HN 0.550 nan 8.240 nan 0.000 0.503 304 S N -0.526 115.209 115.700 0.058 0.000 2.625 304 S HA 0.627 5.097 4.470 -0.000 0.000 0.271 304 S C -0.687 173.688 174.600 -0.375 0.000 1.161 304 S CA -1.242 56.924 58.200 -0.056 0.000 0.820 304 S CB 1.207 64.360 63.200 -0.078 0.000 1.137 304 S HN 0.328 nan 8.310 nan 0.000 0.470 305 I N 1.283 121.308 120.570 -0.908 0.000 2.938 305 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 305 I C 0.049 175.806 176.117 -0.599 0.000 1.182 305 I CA -0.982 59.569 61.300 -1.248 0.000 1.388 305 I CB 0.333 37.437 38.000 -1.493 0.000 1.390 305 I HN 0.640 nan 8.210 nan 0.000 0.600 306 I N 6.225 126.514 120.570 -0.467 0.000 2.845 306 I HA -0.169 4.001 4.170 -0.000 0.000 0.296 306 I C 0.982 176.907 176.117 -0.321 0.000 1.216 306 I CA 0.731 61.846 61.300 -0.308 0.000 1.438 306 I CB -0.276 37.587 38.000 -0.229 0.000 1.342 306 I HN 0.820 nan 8.210 nan 0.000 0.577 307 N N 3.297 121.824 118.700 -0.288 0.000 2.747 307 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 307 N C 1.238 176.516 175.510 -0.386 0.000 1.107 307 N CA 0.968 53.841 53.050 -0.295 0.000 0.707 307 N CB -0.706 37.648 38.487 -0.222 0.000 1.054 307 N HN 0.793 nan 8.380 nan 0.000 0.555 308 S N -1.768 113.665 115.700 -0.445 0.000 2.399 308 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 308 S C -0.751 173.394 174.600 -0.757 0.000 1.022 308 S CA 1.054 58.962 58.200 -0.485 0.000 0.983 308 S CB -0.653 62.339 63.200 -0.346 0.000 0.803 308 S HN 0.369 nan 8.310 nan 0.000 0.480 309 P HA 0.098 nan 4.420 nan 0.000 0.226 309 P C 0.759 177.645 177.300 -0.690 0.000 1.153 309 P CA 0.848 63.020 63.100 -1.547 0.000 0.777 309 P CB -0.073 30.436 31.700 -1.985 0.000 0.794 310 N N -1.348 117.083 118.700 -0.448 0.000 2.273 310 N HA 0.043 4.783 4.740 -0.000 0.000 0.192 310 N C 0.264 175.667 175.510 -0.179 0.000 1.132 310 N CA 0.208 53.122 53.050 -0.226 0.000 0.887 310 N CB 0.372 38.764 38.487 -0.158 0.000 1.048 310 N HN 0.033 nan 8.380 nan 0.000 0.490 311 V N 0.430 120.215 119.914 -0.216 0.000 2.872 311 V HA 0.140 4.260 4.120 -0.000 0.000 0.307 311 V C 0.568 176.602 176.094 -0.100 0.000 1.072 311 V CA -0.335 61.873 62.300 -0.153 0.000 1.148 311 V CB 0.562 32.273 31.823 -0.187 0.000 0.954 311 V HN -0.028 nan 8.190 nan 0.000 0.490 312 K N 4.903 125.269 120.400 -0.057 0.000 2.751 312 K HA 0.492 4.812 4.320 -0.000 0.000 0.252 312 K C -0.885 175.711 176.600 -0.007 0.000 1.277 312 K CA 0.045 56.316 56.287 -0.027 0.000 1.226 312 K CB -0.273 32.219 32.500 -0.014 0.000 1.658 312 K HN 0.623 nan 8.250 nan 0.000 0.303 313 L N 0.434 121.648 121.223 -0.016 0.000 2.388 313 L HA 0.317 4.657 4.340 -0.000 0.000 0.264 313 L C -0.132 176.745 176.870 0.012 0.000 0.998 313 L CA -1.268 53.579 54.840 0.012 0.000 0.817 313 L CB 1.894 43.953 42.059 -0.001 0.000 1.338 313 L HN 0.198 nan 8.230 nan 0.000 0.414 314 D N 1.323 121.742 120.400 0.033 0.000 2.419 314 D HA 0.027 4.667 4.640 -0.000 0.000 0.236 314 D C 1.052 177.374 176.300 0.037 0.000 1.165 314 D CA -0.057 53.965 54.000 0.036 0.000 0.882 314 D CB 1.069 41.894 40.800 0.042 0.000 1.201 314 D HN 0.378 nan 8.370 nan 0.000 0.443 315 R N 0.964 121.490 120.500 0.044 0.000 2.105 315 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 315 R C 2.067 178.393 176.300 0.042 0.000 1.135 315 R CA 1.163 57.293 56.100 0.050 0.000 0.967 315 R CB -0.638 29.687 30.300 0.043 0.000 0.861 315 R HN 0.548 nan 8.270 nan 0.000 0.442 316 S N 0.038 115.762 115.700 0.040 0.000 2.442 316 S HA -0.067 4.403 4.470 -0.000 0.000 0.236 316 S C 2.070 176.709 174.600 0.064 0.000 1.007 316 S CA 1.172 59.398 58.200 0.044 0.000 0.965 316 S CB -0.262 62.962 63.200 0.039 0.000 0.773 316 S HN 0.051 nan 8.310 nan 0.000 0.504 317 V N 2.089 122.047 119.914 0.075 0.000 2.492 317 V HA -0.009 4.111 4.120 -0.000 0.000 0.241 317 V C 3.011 179.163 176.094 0.096 0.000 1.041 317 V CA 1.403 63.769 62.300 0.110 0.000 1.057 317 V CB -0.519 31.390 31.823 0.142 0.000 0.711 317 V HN 0.744 nan 8.190 nan 0.000 0.468 318 S N 0.551 116.260 115.700 0.015 0.000 2.406 318 S HA 0.077 4.547 4.470 -0.000 0.000 0.228 318 S C 1.862 176.450 174.600 -0.021 0.000 1.020 318 S CA 1.373 59.511 58.200 -0.103 0.000 0.965 318 S CB 0.053 63.179 63.200 -0.124 0.000 0.798 318 S HN 1.259 nan 8.310 nan 0.000 0.488 319 G N 0.357 109.196 108.800 0.066 0.000 2.179 319 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 319 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 319 G C -0.067 174.859 174.900 0.044 0.000 0.977 319 G CA 0.144 45.287 45.100 0.071 0.000 0.641 319 G HN 0.653 nan 8.290 nan 0.000 0.533 320 F N 2.882 122.754 119.950 -0.129 0.000 2.572 320 F HA 0.523 5.050 4.527 -0.000 0.000 0.370 320 F C 0.830 176.563 175.800 -0.111 0.000 1.103 320 F CA 0.205 58.109 58.000 -0.160 0.000 1.286 320 F CB 0.523 39.406 39.000 -0.193 0.000 1.105 320 F HN 0.546 nan 8.300 nan 0.000 0.583 321 K N 2.246 122.178 120.400 -0.780 0.000 2.507 321 K HA 0.753 5.073 4.320 -0.000 0.000 0.284 321 K C -1.497 174.619 176.600 -0.807 0.000 1.038 321 K CA -0.920 54.974 56.287 -0.654 0.000 0.903 321 K CB 1.725 34.054 32.500 -0.284 0.000 1.531 321 K HN 0.566 nan 8.250 nan 0.000 0.430 322 T N -1.422 112.858 114.554 -0.457 0.000 2.906 322 T HA 0.566 4.916 4.350 -0.000 0.000 0.295 322 T C -0.600 174.001 174.700 -0.166 0.000 1.075 322 T CA -1.012 60.896 62.100 -0.319 0.000 1.005 322 T CB 1.106 69.832 68.868 -0.237 0.000 1.136 322 T HN 0.457 nan 8.240 nan 0.000 0.498 323 L N 1.794 122.950 121.223 -0.111 0.000 2.307 323 L HA 0.512 4.852 4.340 -0.000 0.000 0.284 323 L C 0.515 177.371 176.870 -0.024 0.000 1.023 323 L CA -1.133 53.676 54.840 -0.052 0.000 0.810 323 L CB 1.717 43.757 42.059 -0.032 0.000 1.231 323 L HN 0.669 nan 8.230 nan 0.000 0.423 324 K N 3.078 123.474 120.400 -0.007 0.000 2.230 324 K HA 0.187 4.507 4.320 -0.000 0.000 0.253 324 K C -2.307 174.314 176.600 0.034 0.000 1.008 324 K CA -1.505 54.791 56.287 0.014 0.000 0.910 324 K CB 0.023 32.530 32.500 0.013 0.000 0.994 324 K HN 0.260 nan 8.250 nan 0.000 0.495 325 P HA -0.112 nan 4.420 nan 0.000 0.260 325 P C -0.757 176.573 177.300 0.050 0.000 1.172 325 P CA 0.887 64.027 63.100 0.066 0.000 0.760 325 P CB 0.089 31.827 31.700 0.064 0.000 0.773 326 N N -1.198 117.537 118.700 0.058 0.000 2.815 326 N HA -0.256 4.484 4.740 -0.000 0.000 0.247 326 N C 0.137 175.665 175.510 0.029 0.000 1.030 326 N CA 0.789 53.866 53.050 0.044 0.000 0.881 326 N CB -0.918 37.590 38.487 0.035 0.000 1.134 326 N HN 0.587 nan 8.380 nan 0.000 0.582 327 E N 0.549 120.765 120.200 0.026 0.000 2.313 327 E HA 0.453 4.803 4.350 -0.000 0.000 0.272 327 E C -0.789 175.819 176.600 0.013 0.000 1.038 327 E CA -0.314 56.094 56.400 0.014 0.000 0.863 327 E CB 0.861 30.566 29.700 0.010 0.000 1.060 327 E HN 0.105 nan 8.360 nan 0.000 0.402 328 S N 2.755 118.457 115.700 0.004 0.000 2.568 328 S HA 0.441 4.911 4.470 -0.000 0.000 0.302 328 S C -1.565 173.057 174.600 0.036 0.000 1.082 328 S CA -0.694 57.507 58.200 0.001 0.000 1.009 328 S CB 0.858 64.040 63.200 -0.029 0.000 1.069 328 S HN 0.581 nan 8.310 nan 0.000 0.500 329 W N 1.680 122.881 121.300 -0.166 0.000 2.666 329 W HA 0.717 5.377 4.660 -0.000 0.000 0.334 329 W C -0.563 175.856 176.519 -0.168 0.000 1.051 329 W CA -0.334 56.910 57.345 -0.169 0.000 1.224 329 W CB 1.444 30.785 29.460 -0.199 0.000 1.405 329 W HN 0.533 nan 8.180 nan 0.000 0.513 330 S N 3.322 118.320 115.700 -1.171 0.000 2.540 330 S HA 0.817 5.287 4.470 -0.000 0.000 0.275 330 S C -0.807 172.851 174.600 -1.569 0.000 1.123 330 S CA -0.375 57.147 58.200 -1.130 0.000 0.907 330 S CB 1.041 63.936 63.200 -0.507 0.000 1.081 330 S HN 0.988 nan 8.310 nan 0.000 0.476 331 G N 1.544 109.608 108.800 -1.226 0.000 2.612 331 G HA2 0.677 4.637 3.960 -0.000 0.000 0.298 331 G HA3 0.677 4.637 3.960 -0.000 0.000 0.298 331 G C -1.747 173.096 174.900 -0.094 0.000 1.336 331 G CA -0.513 44.213 45.100 -0.623 0.000 0.953 331 G HN 0.796 nan 8.290 nan 0.000 0.482 332 V N -0.177 119.766 119.914 0.049 0.000 2.604 332 V HA 0.597 4.717 4.120 -0.000 0.000 0.305 332 V C -0.414 175.769 176.094 0.147 0.000 1.043 332 V CA -0.559 61.786 62.300 0.076 0.000 0.888 332 V CB 1.505 33.327 31.823 -0.001 0.000 0.995 332 V HN 0.954 nan 8.190 nan 0.000 0.429 333 C N 3.783 123.145 119.300 0.104 0.000 2.779 333 C HA 0.723 5.183 4.460 -0.000 0.000 0.314 333 C C -0.234 174.837 174.990 0.135 0.000 1.231 333 C CA -1.176 57.892 59.018 0.083 0.000 1.652 333 C CB 2.051 29.827 27.740 0.061 0.000 2.198 333 C HN 0.899 nan 8.230 nan 0.000 0.483 334 K N 1.353 121.873 120.400 0.200 0.000 2.422 334 K HA 0.778 5.098 4.320 -0.000 0.000 0.251 334 K C -1.685 175.095 176.600 0.300 0.000 0.933 334 K CA -0.366 56.073 56.287 0.253 0.000 0.798 334 K CB 1.866 34.551 32.500 0.310 0.000 1.238 334 K HN 0.480 nan 8.250 nan 0.000 0.428 335 L N 3.954 125.306 121.223 0.214 0.000 2.356 335 L HA 0.603 4.943 4.340 -0.000 0.000 0.277 335 L C -1.225 175.719 176.870 0.125 0.000 0.996 335 L CA -0.876 54.015 54.840 0.085 0.000 0.822 335 L CB 0.920 42.975 42.059 -0.008 0.000 1.256 335 L HN 0.687 nan 8.230 nan 0.000 0.413 336 Y N 1.504 121.805 120.300 0.002 0.000 2.689 336 Y HA 0.724 5.274 4.550 -0.000 0.000 0.333 336 Y C -1.257 174.689 175.900 0.077 0.000 1.208 336 Y CA -1.452 56.670 58.100 0.036 0.000 1.055 336 Y CB 1.018 39.498 38.460 0.035 0.000 1.304 336 Y HN 0.245 nan 8.280 nan 0.000 0.455 337 I N 2.036 122.810 120.570 0.340 0.000 2.441 337 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 337 I C -0.810 175.417 176.117 0.184 0.000 0.994 337 I CA -0.635 60.744 61.300 0.131 0.000 1.144 337 I CB 1.948 39.999 38.000 0.085 0.000 1.314 337 I HN 0.796 nan 8.210 nan 0.000 0.445 338 E N 4.709 124.968 120.200 0.099 0.000 2.416 338 E HA 0.477 4.827 4.350 -0.000 0.000 0.273 338 E C -1.304 175.329 176.600 0.056 0.000 0.935 338 E CA -1.030 55.433 56.400 0.104 0.000 0.784 338 E CB 1.529 31.315 29.700 0.143 0.000 1.301 338 E HN 0.419 nan 8.360 nan 0.000 0.454 339 N N 0.000 118.729 118.700 0.049 0.000 1.763 339 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 339 N CA 0.000 53.072 53.050 0.036 0.000 0.885 339 N CB 0.000 38.503 38.487 0.027 0.000 1.341 339 N HN 0.000 nan 8.380 nan 0.000 0.667