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 3ief_1_A DATA FIRST_RESID 2 DATA SEQUENCE KFQARVLTLY PEMFPGFLGC SLAGQALKQG IWSLETVQIR DFAXXXXXSV DATA SEQUENCE DDTPAGGGAG MVMRADVLAA ALDSCPNDSP RLLMSPRGRL LNQAYARSLA DATA SEQUENCE RSSGVTLVCG RFEGVDERII EARELEEVSI GDYILSGGET AALVLLDAIV DATA SEQUENCE RLLPGVMGNE ISAKCESFEN GLLEHPQYTR PAVFEGRGIP PVLTSGHHKA DATA SEQUENCE IANWRQQQAE SLTRQRRPDL YALYNKNRQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.707 176.600 0.179 0.000 0.988 2 K CA 0.000 56.370 56.287 0.138 0.000 0.838 2 K CB 0.000 32.549 32.500 0.082 0.000 1.064 3 F N 3.801 123.825 119.950 0.122 0.000 2.445 3 F HA 0.356 4.840 4.527 -0.072 0.000 0.359 3 F C -0.099 175.800 175.800 0.165 0.000 1.101 3 F CA 0.381 58.459 58.000 0.130 0.000 1.177 3 F CB 0.944 40.026 39.000 0.136 0.000 1.110 3 F HN 0.510 nan 8.300 nan 0.000 0.522 4 Q N 5.563 125.096 119.800 -0.445 0.000 2.400 4 Q HA 0.546 4.843 4.340 -0.071 0.000 0.255 4 Q C -0.789 175.032 176.000 -0.299 0.000 1.008 4 Q CA -0.827 54.830 55.803 -0.243 0.000 0.841 4 Q CB 1.484 30.116 28.738 -0.177 0.000 1.220 4 Q HN 0.749 nan 8.270 nan 0.000 0.474 5 A N 2.121 124.947 122.820 0.010 0.000 2.290 5 A HA 0.813 5.090 4.320 -0.071 0.000 0.310 5 A C -0.164 177.437 177.584 0.028 0.000 1.202 5 A CA -0.407 51.693 52.037 0.104 0.000 0.837 5 A CB 0.603 19.850 19.000 0.411 0.000 1.139 5 A HN 0.725 nan 8.150 nan 0.000 0.509 6 R N 1.639 122.128 120.500 -0.018 0.000 2.480 6 R HA 0.673 4.970 4.340 -0.071 0.000 0.306 6 R C -1.397 174.859 176.300 -0.073 0.000 0.958 6 R CA -0.467 55.600 56.100 -0.055 0.000 0.861 6 R CB 1.166 31.425 30.300 -0.067 0.000 1.171 6 R HN 1.004 nan 8.270 nan 0.000 0.445 7 V N 3.800 123.626 119.914 -0.147 0.000 2.407 7 V HA 0.438 4.515 4.120 -0.071 0.000 0.291 7 V C -0.783 175.186 176.094 -0.208 0.000 1.018 7 V CA -0.967 61.204 62.300 -0.215 0.000 0.842 7 V CB 1.481 33.019 31.823 -0.474 0.000 0.996 7 V HN 0.736 nan 8.190 nan 0.000 0.426 8 L N 4.861 126.014 121.223 -0.117 0.000 2.261 8 L HA 0.675 4.972 4.340 -0.071 0.000 0.289 8 L C 0.348 177.192 176.870 -0.043 0.000 1.059 8 L CA 0.920 55.713 54.840 -0.078 0.000 0.816 8 L CB 1.265 43.285 42.059 -0.065 0.000 1.191 8 L HN 0.824 nan 8.230 nan 0.000 0.431 9 T N 2.677 117.211 114.554 -0.034 0.000 2.868 9 T HA 0.463 4.770 4.350 -0.071 0.000 0.306 9 T C 0.778 175.487 174.700 0.014 0.000 1.224 9 T CA -0.542 61.580 62.100 0.036 0.000 1.012 9 T CB 0.851 69.765 68.868 0.077 0.000 1.221 9 T HN 0.418 nan 8.240 nan 0.000 0.499 10 L N 1.858 123.077 121.223 -0.008 0.000 2.509 10 L HA 0.294 4.591 4.340 -0.071 0.000 0.222 10 L C -0.247 176.327 176.870 -0.493 0.000 1.123 10 L CA 0.494 55.169 54.840 -0.274 0.000 0.856 10 L CB 0.009 41.832 42.059 -0.394 0.000 0.985 10 L HN 0.635 nan 8.230 nan 0.000 0.456 11 Y N -0.932 119.453 120.300 0.143 0.000 2.658 11 Y HA 0.275 4.815 4.550 -0.016 0.000 0.362 11 Y C -1.646 174.416 175.900 0.270 0.000 1.017 11 Y CA -2.189 56.012 58.100 0.169 0.000 1.134 11 Y CB 0.160 38.709 38.460 0.147 0.000 1.144 11 Y HN -0.081 nan 8.280 nan 0.000 0.655 12 P HA -0.223 nan 4.420 nan 0.000 0.221 12 P C 1.082 178.589 177.300 0.344 0.000 1.145 12 P CA 1.489 64.739 63.100 0.250 0.000 0.795 12 P CB 0.441 32.197 31.700 0.093 0.000 0.775 13 E N 0.082 120.445 120.200 0.271 0.000 2.418 13 E HA -0.098 4.209 4.350 -0.071 0.000 0.197 13 E C 1.537 178.224 176.600 0.144 0.000 1.026 13 E CA 0.630 57.142 56.400 0.186 0.000 0.862 13 E CB -0.900 28.884 29.700 0.141 0.000 0.799 13 E HN 0.338 nan 8.360 nan 0.000 0.518 14 M N 0.071 119.762 119.600 0.152 0.000 2.618 14 M HA 0.185 4.622 4.480 -0.071 0.000 0.240 14 M C -0.441 175.589 176.300 -0.451 0.000 1.123 14 M CA 0.452 55.653 55.300 -0.164 0.000 1.060 14 M CB -0.011 32.400 32.600 -0.315 0.000 1.535 14 M HN -0.101 nan 8.290 nan 0.000 0.507 15 F N -0.075 119.889 119.950 0.023 0.000 2.551 15 F HA 0.365 4.848 4.527 -0.074 0.000 0.316 15 F C -1.491 174.300 175.800 -0.014 0.000 1.089 15 F CA -2.055 55.943 58.000 -0.004 0.000 0.915 15 F CB 0.620 39.630 39.000 0.017 0.000 1.186 15 F HN -0.150 nan 8.300 nan 0.000 0.456 16 P HA 0.097 nan 4.420 nan 0.000 0.237 16 P C 0.924 178.154 177.300 -0.116 0.000 1.178 16 P CA 1.103 64.253 63.100 0.082 0.000 0.766 16 P CB 0.156 31.878 31.700 0.036 0.000 0.876 17 G N 2.045 110.767 108.800 -0.131 0.000 2.634 17 G HA2 -0.376 3.541 3.960 -0.071 0.000 0.309 17 G HA3 -0.376 3.541 3.960 -0.071 0.000 0.309 17 G C 0.667 175.506 174.900 -0.101 0.000 1.265 17 G CA 0.648 45.653 45.100 -0.159 0.000 0.998 17 G HN 0.336 nan 8.290 nan 0.000 0.551 18 F N 0.167 120.122 119.950 0.007 0.000 2.451 18 F HA 0.367 4.853 4.527 -0.069 0.000 0.299 18 F C 2.319 178.165 175.800 0.076 0.000 1.101 18 F CA 1.312 59.330 58.000 0.030 0.000 1.436 18 F CB -0.413 38.592 39.000 0.009 0.000 1.074 18 F HN 0.205 nan 8.300 nan 0.000 0.553 19 L N 0.965 121.981 121.223 -0.345 0.000 2.465 19 L HA 0.059 4.356 4.340 -0.071 0.000 0.224 19 L C 2.585 179.555 176.870 0.165 0.000 1.145 19 L CA 0.770 55.612 54.840 0.004 0.000 0.834 19 L CB -1.036 41.053 42.059 0.051 0.000 0.944 19 L HN 0.451 nan 8.230 nan 0.000 0.451 20 G N -1.049 107.796 108.800 0.074 0.000 2.598 20 G HA2 -0.077 3.841 3.960 -0.071 0.000 0.215 20 G HA3 -0.077 3.841 3.960 -0.071 0.000 0.215 20 G C 0.612 175.570 174.900 0.095 0.000 1.131 20 G CA -0.048 45.095 45.100 0.072 0.000 0.785 20 G HN 0.298 nan 8.290 nan 0.000 0.539 21 C N -1.169 118.208 119.300 0.128 0.000 2.354 21 C HA 0.784 5.201 4.460 -0.071 0.000 0.381 21 C C 1.534 176.602 174.990 0.131 0.000 1.240 21 C CA 0.305 59.397 59.018 0.123 0.000 2.089 21 C CB 1.186 29.008 27.740 0.138 0.000 2.234 21 C HN 0.673 nan 8.230 nan 0.000 0.544 22 S N -0.442 115.318 115.700 0.100 0.000 3.416 22 S HA -0.222 4.205 4.470 -0.071 0.000 0.627 22 S C 0.910 175.565 174.600 0.092 0.000 2.746 22 S CA 1.478 59.729 58.200 0.086 0.000 3.896 22 S CB -1.216 62.035 63.200 0.084 0.000 0.264 22 S HN 0.670 nan 8.310 nan 0.000 1.229 23 L N 1.186 122.460 121.223 0.085 0.000 2.156 23 L HA 0.040 4.337 4.340 -0.071 0.000 0.208 23 L C 2.942 179.888 176.870 0.127 0.000 1.095 23 L CA 1.457 56.349 54.840 0.086 0.000 0.770 23 L CB -1.163 40.929 42.059 0.056 0.000 0.914 23 L HN 0.747 nan 8.230 nan 0.000 0.439 24 A N 0.957 123.863 122.820 0.143 0.000 1.892 24 A HA -0.193 4.084 4.320 -0.071 0.000 0.218 24 A C 2.389 180.214 177.584 0.401 0.000 1.188 24 A CA 2.114 54.284 52.037 0.220 0.000 0.631 24 A CB -1.209 17.904 19.000 0.188 0.000 0.822 24 A HN 0.443 nan 8.150 nan 0.000 0.447 25 G N -1.291 107.667 108.800 0.264 0.000 2.403 25 G HA2 -0.143 3.774 3.960 -0.071 0.000 0.216 25 G HA3 -0.143 3.774 3.960 -0.071 0.000 0.216 25 G C 1.562 176.546 174.900 0.141 0.000 1.154 25 G CA 1.179 46.394 45.100 0.191 0.000 0.784 25 G HN 0.590 nan 8.290 nan 0.000 0.538 26 Q N 1.090 120.968 119.800 0.131 0.000 2.077 26 Q HA -0.016 4.281 4.340 -0.071 0.000 0.206 26 Q C 2.582 178.656 176.000 0.123 0.000 0.989 26 Q CA 2.329 58.192 55.803 0.100 0.000 0.853 26 Q CB -0.676 28.112 28.738 0.083 0.000 0.907 26 Q HN 0.348 nan 8.270 nan 0.000 0.418 27 A N -0.192 122.746 122.820 0.196 0.000 1.972 27 A HA -0.119 4.158 4.320 -0.071 0.000 0.219 27 A C 1.989 179.735 177.584 0.269 0.000 1.169 27 A CA 1.356 53.551 52.037 0.263 0.000 0.635 27 A CB -0.676 18.522 19.000 0.329 0.000 0.810 27 A HN 0.467 nan 8.150 nan 0.000 0.446 28 L N -0.175 121.162 121.223 0.190 0.000 2.056 28 L HA -0.063 4.234 4.340 -0.071 0.000 0.207 28 L C 2.887 179.690 176.870 -0.111 0.000 1.078 28 L CA 2.676 57.393 54.840 -0.205 0.000 0.749 28 L CB -0.854 41.009 42.059 -0.327 0.000 0.901 28 L HN 0.431 nan 8.230 nan 0.000 0.433 29 K N -0.174 120.213 120.400 -0.022 0.000 2.026 29 K HA -0.178 4.099 4.320 -0.071 0.000 0.208 29 K C 1.718 178.318 176.600 -0.000 0.000 1.048 29 K CA 1.706 57.985 56.287 -0.014 0.000 0.929 29 K CB -1.246 31.260 32.500 0.010 0.000 0.713 29 K HN 0.770 nan 8.250 nan 0.000 0.439 30 Q N -0.665 119.153 119.800 0.030 0.000 2.466 30 Q HA 0.195 4.492 4.340 -0.071 0.000 0.210 30 Q C 0.948 176.972 176.000 0.040 0.000 0.961 30 Q CA 0.300 56.125 55.803 0.036 0.000 0.953 30 Q CB -0.340 28.428 28.738 0.049 0.000 1.011 30 Q HN 0.659 nan 8.270 nan 0.000 0.516 31 G N 1.968 110.780 108.800 0.021 0.000 2.338 31 G HA2 -0.265 3.652 3.960 -0.071 0.000 0.296 31 G HA3 -0.265 3.652 3.960 -0.071 0.000 0.296 31 G C 0.352 175.306 174.900 0.090 0.000 1.040 31 G CA 0.479 45.590 45.100 0.018 0.000 1.004 31 G HN 0.514 nan 8.290 nan 0.000 0.509 32 I N -1.139 119.532 120.570 0.168 0.000 2.617 32 I HA 0.161 4.288 4.170 -0.071 0.000 0.256 32 I C 1.462 177.808 176.117 0.382 0.000 1.167 32 I CA 0.970 62.413 61.300 0.237 0.000 1.469 32 I CB -0.025 38.113 38.000 0.230 0.000 1.098 32 I HN 0.621 nan 8.210 nan 0.000 0.436 33 W N 0.371 121.729 121.300 0.096 0.000 3.118 33 W HA 0.615 5.231 4.660 -0.073 0.000 0.328 33 W C -1.115 175.464 176.519 0.101 0.000 1.239 33 W CA -1.439 55.997 57.345 0.152 0.000 1.176 33 W CB 0.316 29.898 29.460 0.204 0.000 1.433 33 W HN -0.182 nan 8.180 nan 0.000 0.562 34 S N 1.432 117.156 115.700 0.040 0.000 2.599 34 S HA 0.810 5.237 4.470 -0.071 0.000 0.294 34 S C -1.657 172.849 174.600 -0.155 0.000 1.094 34 S CA -0.820 57.245 58.200 -0.225 0.000 0.931 34 S CB 2.455 65.589 63.200 -0.110 0.000 1.093 34 S HN 0.600 nan 8.310 nan 0.000 0.488 35 L N 1.605 122.663 121.223 -0.275 0.000 2.377 35 L HA 0.548 4.845 4.340 -0.071 0.000 0.270 35 L C -0.503 176.310 176.870 -0.096 0.000 0.991 35 L CA -0.194 54.573 54.840 -0.121 0.000 0.851 35 L CB 1.245 43.210 42.059 -0.157 0.000 1.218 35 L HN 0.984 nan 8.230 nan 0.000 0.420 36 E N 2.774 122.933 120.200 -0.068 0.000 2.151 36 E HA 0.503 4.810 4.350 -0.071 0.000 0.275 36 E C -0.960 175.576 176.600 -0.108 0.000 0.936 36 E CA -0.493 55.862 56.400 -0.075 0.000 0.777 36 E CB 1.126 30.790 29.700 -0.060 0.000 1.108 36 E HN 0.652 nan 8.360 nan 0.000 0.401 37 T N 0.285 114.772 114.554 -0.111 0.000 2.829 37 T HA 0.500 4.807 4.350 -0.071 0.000 0.282 37 T C -0.213 174.441 174.700 -0.077 0.000 0.990 37 T CA -0.805 61.200 62.100 -0.158 0.000 1.028 37 T CB 1.410 70.181 68.868 -0.162 0.000 0.951 37 T HN 0.128 nan 8.240 nan 0.000 0.460 38 V N 3.227 123.100 119.914 -0.069 0.000 2.409 38 V HA 0.402 4.479 4.120 -0.071 0.000 0.291 38 V C -0.026 176.090 176.094 0.037 0.000 1.020 38 V CA -0.881 61.428 62.300 0.016 0.000 0.848 38 V CB 1.327 33.163 31.823 0.022 0.000 0.990 38 V HN 0.982 nan 8.190 nan 0.000 0.430 39 Q N 3.764 123.606 119.800 0.070 0.000 2.296 39 Q HA 0.326 4.623 4.340 -0.071 0.000 0.263 39 Q C 0.588 176.680 176.000 0.154 0.000 1.026 39 Q CA 0.347 56.183 55.803 0.055 0.000 0.912 39 Q CB 0.813 29.554 28.738 0.005 0.000 1.198 39 Q HN 0.696 nan 8.270 nan 0.000 0.407 40 I N 3.182 123.821 120.570 0.116 0.000 2.361 40 I HA -0.284 3.843 4.170 -0.071 0.000 0.251 40 I C 1.749 177.993 176.117 0.212 0.000 1.133 40 I CA 0.999 62.406 61.300 0.179 0.000 1.413 40 I CB -0.125 37.912 38.000 0.062 0.000 1.073 40 I HN 0.644 nan 8.210 nan 0.000 0.424 41 R N 0.651 121.193 120.500 0.071 0.000 2.237 41 R HA -0.135 4.162 4.340 -0.071 0.000 0.219 41 R C 1.296 177.576 176.300 -0.035 0.000 1.080 41 R CA 0.912 57.020 56.100 0.015 0.000 0.995 41 R CB -0.299 29.977 30.300 -0.040 0.000 0.875 41 R HN 0.341 nan 8.270 nan 0.000 0.462 42 D N -0.359 119.980 120.400 -0.101 0.000 2.351 42 D HA -0.130 4.467 4.640 -0.071 0.000 0.216 42 D C 0.419 176.332 176.300 -0.645 0.000 0.968 42 D CA 1.112 54.854 54.000 -0.430 0.000 0.899 42 D CB 0.049 40.423 40.800 -0.710 0.000 0.907 42 D HN 0.229 nan 8.370 nan 0.000 0.514 43 F N 0.001 119.934 119.950 -0.027 0.000 2.654 43 F HA 0.455 4.951 4.527 -0.051 0.000 0.303 43 F C 1.360 177.148 175.800 -0.020 0.000 1.099 43 F CA -0.711 57.276 58.000 -0.022 0.000 1.270 43 F CB -0.462 38.525 39.000 -0.022 0.000 1.024 43 F HN -0.198 nan 8.300 nan 0.000 0.548 51 V N 2.092 122.015 119.914 0.016 0.000 2.591 51 V HA 0.074 4.151 4.120 -0.071 0.000 0.249 51 V C 0.711 176.817 176.094 0.019 0.000 1.053 51 V CA 2.027 64.339 62.300 0.021 0.000 1.068 51 V CB -0.523 31.309 31.823 0.015 0.000 0.689 51 V HN 0.877 nan 8.190 nan 0.000 0.462 52 D N -1.664 118.747 120.400 0.018 0.000 2.450 52 D HA 0.564 5.162 4.640 -0.071 0.000 0.238 52 D C -0.937 175.372 176.300 0.016 0.000 1.020 52 D CA -0.497 53.514 54.000 0.018 0.000 1.010 52 D CB 2.513 43.326 40.800 0.023 0.000 1.342 52 D HN -0.001 nan 8.370 nan 0.000 0.530 53 D N -1.613 118.796 120.400 0.015 0.000 2.710 53 D HA 0.244 4.841 4.640 -0.071 0.000 0.276 53 D C -1.057 175.250 176.300 0.011 0.000 1.267 53 D CA -0.302 53.706 54.000 0.012 0.000 0.772 53 D CB 1.846 42.652 40.800 0.011 0.000 1.299 53 D HN 0.295 nan 8.370 nan 0.000 0.421 54 T N 2.673 117.233 114.554 0.010 0.000 2.928 54 T HA 0.311 4.618 4.350 -0.071 0.000 0.305 54 T C -2.032 172.672 174.700 0.008 0.000 1.035 54 T CA -0.575 61.531 62.100 0.009 0.000 1.145 54 T CB 0.527 69.399 68.868 0.008 0.000 0.963 54 T HN 0.167 nan 8.240 nan 0.000 0.545 55 P HA 0.291 nan 4.420 nan 0.000 0.271 55 P C -0.643 176.660 177.300 0.005 0.000 1.226 55 P CA -0.507 62.597 63.100 0.007 0.000 0.765 55 P CB 0.334 32.038 31.700 0.007 0.000 0.835 56 A N 3.198 126.020 122.820 0.004 0.000 2.488 56 A HA 0.445 4.722 4.320 -0.071 0.000 0.249 56 A C 1.471 179.057 177.584 0.003 0.000 1.083 56 A CA 0.498 52.538 52.037 0.004 0.000 0.768 56 A CB -1.081 17.921 19.000 0.003 0.000 1.017 56 A HN 0.901 nan 8.150 nan 0.000 0.496 57 G N 1.542 110.344 108.800 0.003 0.000 2.176 57 G HA2 0.250 4.167 3.960 -0.071 0.000 0.252 57 G HA3 0.250 4.167 3.960 -0.071 0.000 0.252 57 G C 1.547 176.449 174.900 0.003 0.000 1.024 57 G CA 0.749 45.850 45.100 0.003 0.000 0.755 57 G HN 3.130 nan 8.290 nan 0.000 0.507 58 G N -2.266 106.536 108.800 0.004 0.000 2.819 58 G HA2 0.524 4.441 3.960 -0.071 0.000 0.682 58 G HA3 0.524 4.441 3.960 -0.071 0.000 0.682 58 G C 0.962 175.865 174.900 0.005 0.000 1.481 58 G CA 0.633 45.736 45.100 0.004 0.000 0.904 58 G HN 2.611 nan 8.290 nan 0.000 0.563 59 G N -1.967 106.836 108.800 0.005 0.000 2.348 59 G HA2 0.782 4.700 3.960 -0.071 0.000 0.296 59 G HA3 0.782 4.700 3.960 -0.071 0.000 0.296 59 G C 0.551 175.455 174.900 0.007 0.000 1.258 59 G CA 1.087 46.190 45.100 0.006 0.000 0.868 59 G HN 2.148 nan 8.290 nan 0.000 0.488 60 A N -1.394 121.431 122.820 0.008 0.000 1.942 60 A HA 0.719 4.996 4.320 -0.071 0.000 0.209 60 A C 1.360 178.951 177.584 0.011 0.000 1.214 60 A CA 2.057 54.099 52.037 0.009 0.000 0.686 60 A CB -0.377 18.628 19.000 0.009 0.000 0.871 60 A HN 1.960 nan 8.150 nan 0.000 0.460 61 G N -1.823 106.984 108.800 0.013 0.000 3.211 61 G HA2 0.533 4.450 3.960 -0.071 0.000 0.262 61 G HA3 0.533 4.450 3.960 -0.071 0.000 0.262 61 G C -0.221 174.688 174.900 0.016 0.000 1.352 61 G CA -0.708 44.401 45.100 0.016 0.000 1.004 61 G HN -0.002 nan 8.290 nan 0.000 0.559 62 M N -0.213 119.399 119.600 0.019 0.000 2.202 62 M HA 0.444 4.881 4.480 -0.071 0.000 0.316 62 M C -0.251 176.060 176.300 0.018 0.000 1.138 62 M CA -0.314 54.998 55.300 0.018 0.000 1.151 62 M CB 1.131 33.744 32.600 0.021 0.000 1.422 62 M HN 0.090 nan 8.290 nan 0.000 0.471 63 V N 2.001 121.925 119.914 0.016 0.000 2.588 63 V HA 0.399 4.476 4.120 -0.071 0.000 0.304 63 V C -0.018 176.085 176.094 0.015 0.000 1.042 63 V CA -0.750 61.559 62.300 0.014 0.000 0.877 63 V CB 2.088 33.917 31.823 0.010 0.000 0.996 63 V HN 0.799 nan 8.190 nan 0.000 0.425 64 M N 4.339 123.948 119.600 0.015 0.000 2.238 64 M HA 0.330 4.768 4.480 -0.071 0.000 0.350 64 M C 0.376 176.682 176.300 0.009 0.000 1.321 64 M CA 0.163 55.472 55.300 0.015 0.000 1.097 64 M CB 0.275 32.884 32.600 0.016 0.000 1.713 64 M HN 0.525 nan 8.290 nan 0.000 0.455 65 R N 1.785 122.291 120.500 0.010 0.000 2.491 65 R HA 0.234 4.531 4.340 -0.071 0.000 0.283 65 R C 1.070 177.371 176.300 0.001 0.000 1.072 65 R CA -0.127 55.977 56.100 0.008 0.000 1.048 65 R CB 0.510 30.818 30.300 0.012 0.000 0.983 65 R HN 0.889 nan 8.270 nan 0.000 0.450 66 A N 3.156 125.974 122.820 -0.002 0.000 1.908 66 A HA -0.244 4.033 4.320 -0.071 0.000 0.218 66 A C 1.558 179.134 177.584 -0.013 0.000 1.181 66 A CA 1.971 54.002 52.037 -0.009 0.000 0.627 66 A CB -0.362 18.634 19.000 -0.007 0.000 0.818 66 A HN 0.903 nan 8.150 nan 0.000 0.445 67 D N -0.071 120.327 120.400 -0.004 0.000 2.123 67 D HA -0.093 4.504 4.640 -0.071 0.000 0.200 67 D C 1.762 178.063 176.300 0.001 0.000 0.976 67 D CA 1.460 55.459 54.000 -0.002 0.000 0.831 67 D CB -1.142 39.663 40.800 0.008 0.000 0.974 67 D HN 0.225 nan 8.370 nan 0.000 0.469 68 V N 0.849 120.772 119.914 0.015 0.000 2.332 68 V HA -0.226 3.851 4.120 -0.071 0.000 0.248 68 V C 2.780 178.855 176.094 -0.030 0.000 1.055 68 V CA 1.379 63.700 62.300 0.035 0.000 1.038 68 V CB -0.587 31.267 31.823 0.053 0.000 0.651 68 V HN 0.190 nan 8.190 nan 0.000 0.450 69 L N -0.387 120.806 121.223 -0.050 0.000 2.131 69 L HA -0.039 4.258 4.340 -0.071 0.000 0.206 69 L C 2.720 179.506 176.870 -0.139 0.000 1.087 69 L CA 1.143 55.927 54.840 -0.094 0.000 0.767 69 L CB -0.758 41.268 42.059 -0.055 0.000 0.917 69 L HN 0.330 nan 8.230 nan 0.000 0.441 70 A N 0.468 123.228 122.820 -0.100 0.000 1.869 70 A HA -0.312 3.966 4.320 -0.071 0.000 0.218 70 A C 2.522 180.005 177.584 -0.168 0.000 1.203 70 A CA 2.302 54.277 52.037 -0.103 0.000 0.638 70 A CB -0.987 17.977 19.000 -0.060 0.000 0.831 70 A HN 0.410 nan 8.150 nan 0.000 0.450 71 A N -0.532 122.183 122.820 -0.175 0.000 1.908 71 A HA 0.134 4.412 4.320 -0.071 0.000 0.218 71 A C 2.529 179.687 177.584 -0.710 0.000 1.181 71 A CA 2.366 54.265 52.037 -0.229 0.000 0.627 71 A CB -1.079 17.928 19.000 0.012 0.000 0.818 71 A HN 1.179 nan 8.150 nan 0.000 0.445 72 A N -0.297 121.922 122.820 -1.002 0.000 1.858 72 A HA -0.057 4.220 4.320 -0.071 0.000 0.216 72 A C 2.195 179.410 177.584 -0.615 0.000 1.190 72 A CA 1.558 52.801 52.037 -1.325 0.000 0.617 72 A CB -0.658 17.903 19.000 -0.732 0.000 0.827 72 A HN 0.465 nan 8.150 nan 0.000 0.443 73 L N -0.410 120.598 121.223 -0.358 0.000 2.046 73 L HA -0.177 4.120 4.340 -0.071 0.000 0.208 73 L C 1.587 178.352 176.870 -0.176 0.000 1.077 73 L CA 1.393 56.106 54.840 -0.211 0.000 0.747 73 L CB -0.547 41.427 42.059 -0.142 0.000 0.896 73 L HN 0.296 nan 8.230 nan 0.000 0.432 74 D N -0.929 119.363 120.400 -0.179 0.000 2.371 74 D HA -0.097 4.500 4.640 -0.071 0.000 0.221 74 D C 2.157 178.403 176.300 -0.091 0.000 0.986 74 D CA 1.096 55.029 54.000 -0.112 0.000 0.899 74 D CB 0.046 40.796 40.800 -0.084 0.000 0.902 74 D HN 0.334 nan 8.370 nan 0.000 0.530 75 S N -0.744 114.875 115.700 -0.136 0.000 2.558 75 S HA 0.017 4.445 4.470 -0.071 0.000 0.217 75 S C 0.979 175.570 174.600 -0.014 0.000 0.975 75 S CA -0.363 57.819 58.200 -0.030 0.000 0.912 75 S CB -0.567 62.658 63.200 0.043 0.000 0.776 75 S HN 0.321 nan 8.310 nan 0.000 0.526 76 C N -0.090 119.179 119.300 -0.052 0.000 3.080 76 C HA 0.860 5.277 4.460 -0.071 0.000 0.307 76 C C -3.017 171.944 174.990 -0.049 0.000 1.311 76 C CA -2.259 56.735 59.018 -0.041 0.000 1.533 76 C CB 1.031 28.745 27.740 -0.043 0.000 1.970 76 C HN 0.241 nan 8.230 nan 0.000 0.467 77 P HA 0.217 nan 4.420 nan 0.000 0.282 77 P C -0.679 176.592 177.300 -0.047 0.000 1.249 77 P CA -0.009 63.067 63.100 -0.041 0.000 0.806 77 P CB 0.628 32.307 31.700 -0.035 0.000 0.984 78 N N 2.614 121.288 118.700 -0.043 0.000 2.971 78 N HA -0.031 4.666 4.740 -0.071 0.000 0.294 78 N C -0.333 175.152 175.510 -0.041 0.000 1.210 78 N CA -0.006 53.018 53.050 -0.043 0.000 1.157 78 N CB -0.422 38.043 38.487 -0.036 0.000 1.450 78 N HN 0.281 nan 8.380 nan 0.000 0.527 79 D N -0.635 119.735 120.400 -0.051 0.000 2.427 79 D HA 0.173 4.770 4.640 -0.071 0.000 0.224 79 D C -0.654 175.605 176.300 -0.068 0.000 1.157 79 D CA -0.342 53.626 54.000 -0.054 0.000 0.828 79 D CB 0.182 40.947 40.800 -0.059 0.000 0.974 79 D HN -0.018 nan 8.370 nan 0.000 0.498 80 S N 0.434 116.096 115.700 -0.063 0.000 2.542 80 S HA 0.421 4.848 4.470 -0.071 0.000 0.276 80 S C -2.804 171.770 174.600 -0.043 0.000 1.148 80 S CA -1.058 57.099 58.200 -0.072 0.000 0.886 80 S CB 1.892 65.032 63.200 -0.101 0.000 1.109 80 S HN -0.079 nan 8.310 nan 0.000 0.458 81 P HA 0.121 nan 4.420 nan 0.000 0.264 81 P C -0.903 176.396 177.300 -0.000 0.000 1.179 81 P CA 0.164 63.260 63.100 -0.007 0.000 0.763 81 P CB 0.254 31.953 31.700 -0.002 0.000 0.806 82 R N 2.502 123.008 120.500 0.009 0.000 2.343 82 R HA 0.572 4.869 4.340 -0.071 0.000 0.320 82 R C -0.357 175.964 176.300 0.035 0.000 0.956 82 R CA -0.668 55.438 56.100 0.010 0.000 0.836 82 R CB 0.956 31.253 30.300 -0.007 0.000 1.151 82 R HN 0.430 nan 8.270 nan 0.000 0.450 83 L N 3.543 124.794 121.223 0.047 0.000 2.342 83 L HA 0.589 4.886 4.340 -0.071 0.000 0.271 83 L C -0.923 175.977 176.870 0.050 0.000 1.008 83 L CA -1.318 53.564 54.840 0.071 0.000 0.818 83 L CB 1.684 43.815 42.059 0.120 0.000 1.296 83 L HN 0.347 nan 8.230 nan 0.000 0.427 84 L N 3.207 124.457 121.223 0.044 0.000 2.325 84 L HA 0.503 4.801 4.340 -0.071 0.000 0.281 84 L C -0.442 176.448 176.870 0.033 0.000 1.004 84 L CA -0.381 54.478 54.840 0.032 0.000 0.823 84 L CB 1.450 43.520 42.059 0.017 0.000 1.236 84 L HN 0.468 nan 8.230 nan 0.000 0.415 85 M N 4.340 123.965 119.600 0.043 0.000 2.220 85 M HA 0.343 4.780 4.480 -0.071 0.000 0.343 85 M C 0.044 176.357 176.300 0.022 0.000 1.470 85 M CA 0.420 55.745 55.300 0.041 0.000 1.161 85 M CB -0.153 32.489 32.600 0.069 0.000 1.737 85 M HN 0.731 nan 8.290 nan 0.000 0.464 86 S N 4.517 120.215 115.700 -0.003 0.000 2.535 86 S HA 0.575 5.003 4.470 -0.071 0.000 0.272 86 S C -2.391 172.181 174.600 -0.046 0.000 1.149 86 S CA -0.904 57.286 58.200 -0.016 0.000 0.888 86 S CB 1.970 65.163 63.200 -0.011 0.000 1.110 86 S HN 0.363 nan 8.310 nan 0.000 0.463 87 P HA 0.091 nan 4.420 nan 0.000 0.225 87 P C 0.807 178.068 177.300 -0.065 0.000 1.148 87 P CA 0.678 63.734 63.100 -0.074 0.000 0.779 87 P CB 0.049 31.715 31.700 -0.056 0.000 0.780 88 R N -0.814 119.658 120.500 -0.047 0.000 2.313 88 R HA 0.160 4.457 4.340 -0.071 0.000 0.199 88 R C 1.425 177.694 176.300 -0.052 0.000 0.958 88 R CA 0.057 56.131 56.100 -0.042 0.000 1.047 88 R CB -0.312 29.971 30.300 -0.028 0.000 0.955 88 R HN 0.184 nan 8.270 nan 0.000 0.481 89 G N 1.341 110.103 108.800 -0.064 0.000 2.616 89 G HA2 0.098 4.015 3.960 -0.071 0.000 0.268 89 G HA3 0.098 4.015 3.960 -0.071 0.000 0.268 89 G C -0.390 174.447 174.900 -0.105 0.000 1.213 89 G CA -0.723 44.331 45.100 -0.077 0.000 0.926 89 G HN 0.263 nan 8.290 nan 0.000 0.523 90 R N -0.393 120.025 120.500 -0.137 0.000 2.694 90 R HA 0.205 4.503 4.340 -0.071 0.000 0.268 90 R C -0.357 175.815 176.300 -0.213 0.000 1.061 90 R CA -0.534 55.458 56.100 -0.179 0.000 1.133 90 R CB 0.491 30.644 30.300 -0.244 0.000 1.020 90 R HN 0.271 nan 8.270 nan 0.000 0.475 91 L N 3.407 124.519 121.223 -0.185 0.000 2.361 91 L HA 0.115 4.412 4.340 -0.071 0.000 0.278 91 L C 0.294 177.045 176.870 -0.199 0.000 1.113 91 L CA -0.867 53.873 54.840 -0.166 0.000 0.849 91 L CB 0.893 42.881 42.059 -0.118 0.000 1.155 91 L HN 0.582 nan 8.230 nan 0.000 0.452 92 L N 5.778 126.903 121.223 -0.164 0.000 2.540 92 L HA 0.009 4.307 4.340 -0.071 0.000 0.276 92 L C 0.011 176.864 176.870 -0.029 0.000 1.212 92 L CA 0.570 55.359 54.840 -0.085 0.000 0.893 92 L CB 0.098 42.164 42.059 0.012 0.000 1.138 92 L HN 0.799 nan 8.230 nan 0.000 0.491 93 N N 2.044 120.771 118.700 0.044 0.000 2.831 93 N HA 0.297 4.995 4.740 -0.071 0.000 0.276 93 N C 0.075 175.678 175.510 0.155 0.000 1.416 93 N CA -0.716 52.378 53.050 0.073 0.000 0.799 93 N CB 0.499 39.021 38.487 0.058 0.000 1.554 93 N HN 0.460 nan 8.380 nan 0.000 0.541 94 Q N -0.061 119.856 119.800 0.194 0.000 2.084 94 Q HA 0.129 4.426 4.340 -0.071 0.000 0.202 94 Q C 1.777 177.860 176.000 0.138 0.000 0.978 94 Q CA 2.487 58.403 55.803 0.189 0.000 0.844 94 Q CB -0.858 28.035 28.738 0.259 0.000 0.898 94 Q HN 0.763 nan 8.270 nan 0.000 0.426 95 A N -0.612 122.294 122.820 0.144 0.000 1.917 95 A HA -0.244 4.033 4.320 -0.071 0.000 0.219 95 A C 2.039 179.699 177.584 0.127 0.000 1.182 95 A CA 1.772 53.877 52.037 0.113 0.000 0.633 95 A CB -1.155 17.911 19.000 0.111 0.000 0.819 95 A HN 0.621 nan 8.150 nan 0.000 0.448 96 Y N 0.357 120.675 120.300 0.031 0.000 2.200 96 Y HA -0.021 4.485 4.550 -0.073 0.000 0.290 96 Y C 2.682 178.593 175.900 0.019 0.000 1.137 96 Y CA 1.042 59.156 58.100 0.023 0.000 1.163 96 Y CB -0.512 37.960 38.460 0.021 0.000 0.988 96 Y HN 0.317 nan 8.280 nan 0.000 0.518 97 A N 0.457 123.338 122.820 0.101 0.000 1.902 97 A HA -0.203 4.074 4.320 -0.071 0.000 0.217 97 A C 2.323 179.864 177.584 -0.071 0.000 1.181 97 A CA 1.827 53.866 52.037 0.003 0.000 0.623 97 A CB -0.620 18.407 19.000 0.045 0.000 0.818 97 A HN 0.503 nan 8.150 nan 0.000 0.443 98 R N -0.742 119.736 120.500 -0.036 0.000 2.096 98 R HA -0.102 4.195 4.340 -0.071 0.000 0.235 98 R C 2.660 178.914 176.300 -0.076 0.000 1.127 98 R CA 1.390 57.458 56.100 -0.053 0.000 0.968 98 R CB -0.367 29.921 30.300 -0.021 0.000 0.861 98 R HN 0.587 nan 8.270 nan 0.000 0.440 99 S N 0.916 116.557 115.700 -0.098 0.000 2.348 99 S HA -0.104 4.323 4.470 -0.071 0.000 0.221 99 S C 1.965 176.482 174.600 -0.139 0.000 1.033 99 S CA 1.112 59.240 58.200 -0.120 0.000 1.010 99 S CB -0.158 62.948 63.200 -0.157 0.000 0.891 99 S HN 0.215 nan 8.310 nan 0.000 0.442 100 L N 1.308 122.400 121.223 -0.219 0.000 2.083 100 L HA -0.041 4.256 4.340 -0.071 0.000 0.209 100 L C 2.909 179.762 176.870 -0.027 0.000 1.083 100 L CA 1.155 55.919 54.840 -0.127 0.000 0.752 100 L CB -0.708 41.252 42.059 -0.164 0.000 0.899 100 L HN 0.425 nan 8.230 nan 0.000 0.433 101 A N 0.092 122.833 122.820 -0.131 0.000 2.131 101 A HA -0.176 4.101 4.320 -0.071 0.000 0.220 101 A C 2.221 179.751 177.584 -0.090 0.000 1.158 101 A CA 1.346 53.250 52.037 -0.222 0.000 0.665 101 A CB -0.479 18.388 19.000 -0.221 0.000 0.795 101 A HN 0.386 nan 8.150 nan 0.000 0.460 102 R N -0.708 119.783 120.500 -0.014 0.000 2.334 102 R HA 0.199 4.496 4.340 -0.071 0.000 0.216 102 R C 0.798 177.146 176.300 0.080 0.000 0.905 102 R CA 0.252 56.367 56.100 0.025 0.000 1.064 102 R CB 0.155 30.454 30.300 -0.002 0.000 1.046 102 R HN 0.367 nan 8.270 nan 0.000 0.508 103 S N -0.505 115.288 115.700 0.156 0.000 2.681 103 S HA 0.086 4.513 4.470 -0.071 0.000 0.270 103 S C 1.348 176.062 174.600 0.189 0.000 1.209 103 S CA -0.420 57.869 58.200 0.148 0.000 0.988 103 S CB 1.130 64.405 63.200 0.125 0.000 1.006 103 S HN 0.304 nan 8.310 nan 0.000 0.558 104 S N 0.385 116.102 115.700 0.028 0.000 2.527 104 S HA 0.427 4.854 4.470 -0.071 0.000 0.222 104 S C 0.808 175.188 174.600 -0.366 0.000 0.985 104 S CA 0.298 58.464 58.200 -0.056 0.000 0.921 104 S CB -0.391 62.771 63.200 -0.064 0.000 0.772 104 S HN 1.210 nan 8.310 nan 0.000 0.529 105 G N -0.567 107.866 108.800 -0.612 0.000 2.320 105 G HA2 0.443 4.360 3.960 -0.071 0.000 0.296 105 G HA3 0.443 4.360 3.960 -0.071 0.000 0.296 105 G C -2.052 172.511 174.900 -0.561 0.000 1.306 105 G CA -0.060 44.337 45.100 -1.172 0.000 0.836 105 G HN 0.724 nan 8.290 nan 0.000 0.517 106 V N -0.721 118.972 119.914 -0.368 0.000 2.932 106 V HA 0.813 4.890 4.120 -0.071 0.000 0.307 106 V C -0.813 175.257 176.094 -0.040 0.000 1.147 106 V CA -0.331 61.938 62.300 -0.052 0.000 0.951 106 V CB 2.337 34.252 31.823 0.154 0.000 1.031 106 V HN 1.089 nan 8.190 nan 0.000 0.426 107 T N 7.626 122.167 114.554 -0.021 0.000 2.770 107 T HA 0.615 4.923 4.350 -0.071 0.000 0.283 107 T C -0.608 174.097 174.700 0.008 0.000 0.988 107 T CA -0.173 61.914 62.100 -0.022 0.000 0.957 107 T CB 0.687 69.530 68.868 -0.042 0.000 0.930 107 T HN 0.509 nan 8.240 nan 0.000 0.443 108 L N 3.612 124.842 121.223 0.011 0.000 2.305 108 L HA 0.592 4.889 4.340 -0.071 0.000 0.284 108 L C -0.374 176.503 176.870 0.011 0.000 1.013 108 L CA -1.157 53.703 54.840 0.034 0.000 0.819 108 L CB 1.613 43.714 42.059 0.070 0.000 1.227 108 L HN 0.310 nan 8.230 nan 0.000 0.417 109 V N 1.969 121.894 119.914 0.018 0.000 2.383 109 V HA 0.178 4.255 4.120 -0.071 0.000 0.275 109 V C 0.033 176.151 176.094 0.040 0.000 1.036 109 V CA -0.507 61.800 62.300 0.011 0.000 0.889 109 V CB 1.354 33.176 31.823 -0.001 0.000 0.985 109 V HN 0.834 nan 8.190 nan 0.000 0.459 110 C N 5.176 124.509 119.300 0.054 0.000 2.322 110 C HA 0.532 4.949 4.460 -0.071 0.000 0.343 110 C C 1.306 176.344 174.990 0.080 0.000 1.190 110 C CA -0.948 58.126 59.018 0.093 0.000 1.704 110 C CB -0.680 27.151 27.740 0.152 0.000 2.293 110 C HN 1.030 nan 8.230 nan 0.000 0.523 111 G N 3.173 112.013 108.800 0.066 0.000 2.378 111 G HA2 0.350 4.267 3.960 -0.071 0.000 0.255 111 G HA3 0.350 4.267 3.960 -0.071 0.000 0.255 111 G C 0.317 175.264 174.900 0.078 0.000 1.270 111 G CA -0.045 45.089 45.100 0.057 0.000 0.876 111 G HN 0.855 nan 8.290 nan 0.000 0.521 112 R N 2.090 122.639 120.500 0.082 0.000 1.933 112 R HA 0.434 4.731 4.340 -0.071 0.000 0.167 112 R C 1.853 178.202 176.300 0.081 0.000 1.823 112 R CA 0.272 56.436 56.100 0.107 0.000 1.418 112 R CB -0.508 29.888 30.300 0.160 0.000 1.174 112 R HN 0.539 nan 8.270 nan 0.000 0.476 113 F N 2.255 122.249 119.950 0.074 0.000 2.637 113 F HA 0.249 4.733 4.527 -0.071 0.000 0.372 113 F C 0.579 176.404 175.800 0.041 0.000 1.107 113 F CA 0.293 58.325 58.000 0.053 0.000 1.325 113 F CB -1.018 38.009 39.000 0.045 0.000 1.016 113 F HN 0.568 nan 8.300 nan 0.000 0.593 114 E N 2.433 122.653 120.200 0.032 0.000 2.104 114 E HA 0.510 4.818 4.350 -0.071 0.000 0.278 114 E C 0.594 177.205 176.600 0.018 0.000 1.127 114 E CA 0.008 56.422 56.400 0.023 0.000 0.897 114 E CB 0.085 29.797 29.700 0.020 0.000 1.043 114 E HN 2.832 nan 8.360 nan 0.000 0.410 115 G N 0.010 108.819 108.800 0.015 0.000 3.101 115 G HA2 0.303 4.220 3.960 -0.071 0.000 0.672 115 G HA3 0.303 4.220 3.960 -0.071 0.000 0.672 115 G C -0.806 174.101 174.900 0.013 0.000 1.331 115 G CA -0.343 44.764 45.100 0.011 0.000 0.925 115 G HN 1.218 nan 8.290 nan 0.000 0.596 116 V N 3.084 123.003 119.914 0.008 0.000 2.638 116 V HA 0.438 4.515 4.120 -0.071 0.000 0.306 116 V C 0.228 176.324 176.094 0.003 0.000 1.052 116 V CA -1.029 61.275 62.300 0.007 0.000 0.885 116 V CB 1.944 33.772 31.823 0.007 0.000 0.999 116 V HN 0.895 nan 8.190 nan 0.000 0.424 117 D N 2.942 123.344 120.400 0.002 0.000 2.479 117 D HA -0.078 4.519 4.640 -0.071 0.000 0.257 117 D C 1.147 177.446 176.300 -0.002 0.000 1.230 117 D CA 0.407 54.407 54.000 0.000 0.000 0.912 117 D CB 1.083 41.883 40.800 -0.000 0.000 1.130 117 D HN 0.761 nan 8.370 nan 0.000 0.515 118 E N 3.903 124.102 120.200 -0.002 0.000 2.233 118 E HA -0.238 4.069 4.350 -0.071 0.000 0.199 118 E C 1.721 178.318 176.600 -0.004 0.000 1.004 118 E CA 1.441 57.839 56.400 -0.003 0.000 0.819 118 E CB 0.186 29.884 29.700 -0.003 0.000 0.738 118 E HN 0.484 nan 8.360 nan 0.000 0.478 119 R N -0.674 119.823 120.500 -0.005 0.000 2.115 119 R HA -0.032 4.265 4.340 -0.071 0.000 0.226 119 R C 2.223 178.518 176.300 -0.009 0.000 1.100 119 R CA 1.082 57.179 56.100 -0.006 0.000 0.980 119 R CB -0.269 30.027 30.300 -0.005 0.000 0.875 119 R HN 0.225 nan 8.270 nan 0.000 0.445 120 I N 0.859 121.422 120.570 -0.010 0.000 2.439 120 I HA -0.152 3.975 4.170 -0.071 0.000 0.251 120 I C 1.728 177.836 176.117 -0.014 0.000 1.139 120 I CA 1.172 62.462 61.300 -0.016 0.000 1.438 120 I CB 0.071 38.059 38.000 -0.020 0.000 1.085 120 I HN 0.080 nan 8.210 nan 0.000 0.427 121 I N 0.076 120.640 120.570 -0.009 0.000 2.252 121 I HA -0.272 3.855 4.170 -0.071 0.000 0.245 121 I C 2.278 178.392 176.117 -0.005 0.000 1.102 121 I CA 1.337 62.633 61.300 -0.006 0.000 1.385 121 I CB -0.383 37.615 38.000 -0.004 0.000 1.064 121 I HN 0.228 nan 8.210 nan 0.000 0.414 122 E N 0.853 121.049 120.200 -0.006 0.000 2.047 122 E HA -0.168 4.139 4.350 -0.071 0.000 0.191 122 E C 2.286 178.882 176.600 -0.007 0.000 0.987 122 E CA 1.384 57.781 56.400 -0.005 0.000 0.799 122 E CB -0.198 29.500 29.700 -0.005 0.000 0.752 122 E HN 0.487 nan 8.360 nan 0.000 0.449 123 A N 0.467 123.281 122.820 -0.010 0.000 2.067 123 A HA -0.009 4.268 4.320 -0.071 0.000 0.217 123 A C 1.707 179.281 177.584 -0.016 0.000 1.156 123 A CA 0.749 52.779 52.037 -0.013 0.000 0.683 123 A CB 0.158 19.149 19.000 -0.014 0.000 0.808 123 A HN -0.039 nan 8.150 nan 0.000 0.455 124 R N -0.219 120.270 120.500 -0.018 0.000 2.509 124 R HA 0.164 4.461 4.340 -0.071 0.000 0.300 124 R C -0.635 175.656 176.300 -0.015 0.000 0.985 124 R CA 0.137 56.224 56.100 -0.022 0.000 1.092 124 R CB -0.351 29.929 30.300 -0.033 0.000 1.237 124 R HN 0.671 nan 8.270 nan 0.000 0.546 125 E N 1.458 121.653 120.200 -0.008 0.000 2.269 125 E HA -0.205 4.102 4.350 -0.071 0.000 0.223 125 E C -0.676 175.927 176.600 0.005 0.000 1.244 125 E CA 0.295 56.695 56.400 -0.001 0.000 0.713 125 E CB -1.581 28.119 29.700 0.001 0.000 1.178 125 E HN 0.310 nan 8.360 nan 0.000 0.370 126 L N 1.051 122.276 121.223 0.003 0.000 2.418 126 L HA 0.155 4.452 4.340 -0.071 0.000 0.274 126 L C 0.893 177.775 176.870 0.020 0.000 1.135 126 L CA 0.336 55.182 54.840 0.010 0.000 0.870 126 L CB 0.267 42.328 42.059 0.003 0.000 1.154 126 L HN 0.193 nan 8.230 nan 0.000 0.462 127 E N 3.754 123.977 120.200 0.038 0.000 2.194 127 E HA 0.142 4.449 4.350 -0.071 0.000 0.284 127 E C -0.609 176.015 176.600 0.039 0.000 1.035 127 E CA -0.523 55.906 56.400 0.048 0.000 0.836 127 E CB 0.774 30.529 29.700 0.093 0.000 1.070 127 E HN 0.493 nan 8.360 nan 0.000 0.401 128 E N 2.494 122.700 120.200 0.010 0.000 2.338 128 E HA 0.250 4.557 4.350 -0.071 0.000 0.272 128 E C -1.043 175.535 176.600 -0.037 0.000 1.029 128 E CA -0.395 56.001 56.400 -0.007 0.000 0.872 128 E CB 1.563 31.252 29.700 -0.018 0.000 1.015 128 E HN 0.230 nan 8.360 nan 0.000 0.417 129 V N 2.358 122.253 119.914 -0.032 0.000 2.623 129 V HA 0.251 4.328 4.120 -0.071 0.000 0.304 129 V C -0.428 175.628 176.094 -0.063 0.000 1.054 129 V CA -0.737 61.520 62.300 -0.072 0.000 0.882 129 V CB 1.957 33.778 31.823 -0.004 0.000 1.002 129 V HN 0.580 nan 8.190 nan 0.000 0.424 130 S N 3.285 118.922 115.700 -0.105 0.000 2.509 130 S HA 0.590 5.017 4.470 -0.071 0.000 0.297 130 S C 0.861 175.385 174.600 -0.127 0.000 1.118 130 S CA -0.652 57.475 58.200 -0.120 0.000 1.074 130 S CB 1.343 64.453 63.200 -0.150 0.000 1.038 130 S HN 0.739 nan 8.310 nan 0.000 0.498 131 I N 1.897 122.387 120.570 -0.133 0.000 3.419 131 I HA 0.568 4.695 4.170 -0.071 0.000 0.286 131 I C 0.806 176.820 176.117 -0.172 0.000 1.268 131 I CA 0.061 61.307 61.300 -0.089 0.000 1.414 131 I CB -0.279 37.729 38.000 0.013 0.000 1.074 131 I HN 0.660 nan 8.210 nan 0.000 0.457 132 G N 0.502 109.042 108.800 -0.434 0.000 2.340 132 G HA2 0.034 3.951 3.960 -0.071 0.000 0.300 132 G HA3 0.034 3.951 3.960 -0.071 0.000 0.300 132 G C -1.710 172.719 174.900 -0.785 0.000 1.488 132 G CA -0.694 44.089 45.100 -0.529 0.000 0.878 132 G HN 0.001 nan 8.290 nan 0.000 0.618 133 D N 1.164 121.351 120.400 -0.355 0.000 2.745 133 D HA 0.385 4.982 4.640 -0.071 0.000 0.229 133 D C -0.373 175.896 176.300 -0.051 0.000 1.088 133 D CA 0.996 54.889 54.000 -0.179 0.000 1.054 133 D CB -0.745 40.028 40.800 -0.045 0.000 1.132 133 D HN 0.453 nan 8.370 nan 0.000 0.464 134 Y N -1.899 118.391 120.300 -0.017 0.000 2.558 134 Y HA 0.446 4.952 4.550 -0.072 0.000 0.333 134 Y C -0.960 174.935 175.900 -0.008 0.000 1.125 134 Y CA -1.540 56.551 58.100 -0.014 0.000 1.039 134 Y CB 0.847 39.296 38.460 -0.018 0.000 1.331 134 Y HN -0.257 nan 8.280 nan 0.000 0.456 135 I N 4.158 124.819 120.570 0.151 0.000 2.365 135 I HA 0.388 4.515 4.170 -0.071 0.000 0.291 135 I C 0.007 176.197 176.117 0.121 0.000 1.004 135 I CA -0.740 60.610 61.300 0.082 0.000 1.311 135 I CB 0.967 38.996 38.000 0.050 0.000 1.401 135 I HN 0.693 nan 8.210 nan 0.000 0.491 136 L N 4.052 125.331 121.223 0.093 0.000 2.347 136 L HA 0.404 4.701 4.340 -0.071 0.000 0.268 136 L C 1.526 178.431 176.870 0.057 0.000 1.019 136 L CA -0.406 54.490 54.840 0.095 0.000 0.806 136 L CB 1.248 43.370 42.059 0.106 0.000 1.339 136 L HN 0.679 nan 8.230 nan 0.000 0.463 137 S N -1.329 114.396 115.700 0.042 0.000 2.461 137 S HA 0.231 4.659 4.470 -0.071 0.000 0.228 137 S C 0.569 175.190 174.600 0.036 0.000 1.005 137 S CA 0.367 58.580 58.200 0.022 0.000 0.942 137 S CB -0.095 63.097 63.200 -0.013 0.000 0.776 137 S HN 0.893 nan 8.310 nan 0.000 0.514 138 G N -1.256 107.576 108.800 0.055 0.000 2.451 138 G HA2 0.476 4.394 3.960 -0.071 0.000 0.292 138 G HA3 0.476 4.394 3.960 -0.071 0.000 0.292 138 G C 0.363 175.323 174.900 0.100 0.000 1.427 138 G CA -0.228 44.926 45.100 0.089 0.000 0.792 138 G HN 0.276 nan 8.290 nan 0.000 0.498 139 G N -0.611 108.262 108.800 0.121 0.000 2.471 139 G HA2 0.036 3.954 3.960 -0.071 0.000 0.219 139 G HA3 0.036 3.954 3.960 -0.071 0.000 0.219 139 G C 1.219 176.225 174.900 0.177 0.000 1.125 139 G CA 1.586 46.762 45.100 0.126 0.000 0.775 139 G HN 0.604 nan 8.290 nan 0.000 0.548 140 E N 0.505 120.840 120.200 0.225 0.000 2.114 140 E HA -0.137 4.170 4.350 -0.071 0.000 0.199 140 E C 2.693 179.389 176.600 0.159 0.000 1.008 140 E CA 1.800 58.374 56.400 0.292 0.000 0.810 140 E CB -0.602 29.240 29.700 0.237 0.000 0.739 140 E HN 0.364 nan 8.360 nan 0.000 0.456 141 T N 0.036 114.657 114.554 0.111 0.000 2.777 141 T HA -0.099 4.208 4.350 -0.071 0.000 0.266 141 T C 1.926 176.709 174.700 0.138 0.000 1.040 141 T CA 1.295 63.458 62.100 0.104 0.000 1.141 141 T CB -0.369 68.553 68.868 0.090 0.000 0.868 141 T HN 0.315 nan 8.240 nan 0.000 0.444 142 A N 1.450 124.348 122.820 0.131 0.000 1.933 142 A HA 0.183 4.461 4.320 -0.071 0.000 0.218 142 A C 2.622 180.295 177.584 0.148 0.000 1.175 142 A CA 1.775 53.885 52.037 0.121 0.000 0.628 142 A CB -1.052 17.998 19.000 0.083 0.000 0.814 142 A HN 0.499 nan 8.150 nan 0.000 0.444 143 A N -0.214 122.717 122.820 0.185 0.000 1.873 143 A HA -0.020 4.258 4.320 -0.071 0.000 0.215 143 A C 2.172 179.895 177.584 0.231 0.000 1.186 143 A CA 1.437 53.608 52.037 0.223 0.000 0.616 143 A CB -0.644 18.537 19.000 0.303 0.000 0.823 143 A HN 0.456 nan 8.150 nan 0.000 0.442 144 L N -0.482 120.874 121.223 0.221 0.000 2.013 144 L HA -0.212 4.085 4.340 -0.071 0.000 0.212 144 L C 2.571 179.578 176.870 0.228 0.000 1.073 144 L CA 1.445 56.367 54.840 0.138 0.000 0.753 144 L CB -0.633 41.439 42.059 0.022 0.000 0.890 144 L HN 0.257 nan 8.230 nan 0.000 0.432 145 V N -0.296 119.771 119.914 0.255 0.000 2.332 145 V HA -0.303 3.775 4.120 -0.071 0.000 0.248 145 V C 2.346 178.527 176.094 0.146 0.000 1.055 145 V CA 1.740 64.169 62.300 0.214 0.000 1.038 145 V CB -0.461 31.458 31.823 0.161 0.000 0.651 145 V HN 0.326 nan 8.190 nan 0.000 0.450 146 L N -0.533 120.770 121.223 0.133 0.000 2.056 146 L HA -0.099 4.198 4.340 -0.071 0.000 0.207 146 L C 2.167 179.075 176.870 0.063 0.000 1.078 146 L CA 1.765 56.670 54.840 0.108 0.000 0.749 146 L CB -0.622 41.514 42.059 0.129 0.000 0.901 146 L HN 0.197 nan 8.230 nan 0.000 0.433 147 L N -0.670 120.594 121.223 0.069 0.000 1.994 147 L HA -0.248 4.049 4.340 -0.071 0.000 0.208 147 L C 2.356 179.156 176.870 -0.117 0.000 1.071 147 L CA 1.729 56.552 54.840 -0.029 0.000 0.745 147 L CB -0.813 41.266 42.059 0.032 0.000 0.892 147 L HN 0.297 nan 8.230 nan 0.000 0.431 148 D N -0.010 120.394 120.400 0.006 0.000 2.149 148 D HA -0.240 4.358 4.640 -0.071 0.000 0.194 148 D C 2.042 178.325 176.300 -0.028 0.000 1.001 148 D CA 1.633 55.662 54.000 0.048 0.000 0.849 148 D CB 0.103 41.053 40.800 0.250 0.000 0.939 148 D HN 0.315 nan 8.370 nan 0.000 0.449 149 A N -0.729 122.085 122.820 -0.011 0.000 2.016 149 A HA 0.036 4.313 4.320 -0.071 0.000 0.217 149 A C 2.335 179.863 177.584 -0.094 0.000 1.162 149 A CA 0.635 52.658 52.037 -0.023 0.000 0.662 149 A CB -0.370 18.646 19.000 0.026 0.000 0.812 149 A HN 0.339 nan 8.150 nan 0.000 0.450 150 I N -0.947 119.528 120.570 -0.160 0.000 2.296 150 I HA -0.122 4.005 4.170 -0.071 0.000 0.242 150 I C 2.280 178.154 176.117 -0.404 0.000 1.087 150 I CA 0.667 61.804 61.300 -0.272 0.000 1.393 150 I CB -0.253 37.560 38.000 -0.312 0.000 1.093 150 I HN 0.100 nan 8.210 nan 0.000 0.421 151 V N 2.105 121.714 119.914 -0.509 0.000 2.324 151 V HA -0.304 3.773 4.120 -0.071 0.000 0.250 151 V C 2.524 178.377 176.094 -0.402 0.000 1.060 151 V CA 2.390 64.289 62.300 -0.668 0.000 1.042 151 V CB -1.080 30.130 31.823 -1.023 0.000 0.650 151 V HN 0.546 nan 8.190 nan 0.000 0.450 152 R N 0.495 120.839 120.500 -0.260 0.000 2.285 152 R HA -0.011 4.287 4.340 -0.071 0.000 0.213 152 R C 1.606 177.825 176.300 -0.135 0.000 1.068 152 R CA 1.263 57.272 56.100 -0.152 0.000 1.004 152 R CB -0.377 29.869 30.300 -0.091 0.000 0.873 152 R HN 0.466 nan 8.270 nan 0.000 0.467 153 L N 0.889 122.006 121.223 -0.177 0.000 2.640 153 L HA 0.285 4.582 4.340 -0.071 0.000 0.230 153 L C 0.376 177.148 176.870 -0.163 0.000 1.123 153 L CA -0.423 54.330 54.840 -0.144 0.000 0.900 153 L CB 0.171 42.149 42.059 -0.135 0.000 1.146 153 L HN 0.071 nan 8.230 nan 0.000 0.484 154 L N 3.655 124.747 121.223 -0.219 0.000 2.513 154 L HA 0.063 4.360 4.340 -0.071 0.000 0.272 154 L C -1.399 175.418 176.870 -0.089 0.000 1.187 154 L CA -1.145 53.579 54.840 -0.193 0.000 0.895 154 L CB 0.299 42.217 42.059 -0.235 0.000 1.147 154 L HN -0.109 nan 8.230 nan 0.000 0.483 155 P HA 0.044 nan 4.420 nan 0.000 0.249 155 P C 0.607 177.908 177.300 0.001 0.000 1.686 155 P CA 0.263 63.350 63.100 -0.023 0.000 0.873 155 P CB 0.239 31.932 31.700 -0.012 0.000 1.828 156 G N -0.688 108.114 108.800 0.004 0.000 2.633 156 G HA2 0.068 3.986 3.960 -0.071 0.000 0.198 156 G HA3 0.068 3.986 3.960 -0.071 0.000 0.198 156 G C 0.137 175.050 174.900 0.022 0.000 1.198 156 G CA 0.085 45.200 45.100 0.026 0.000 0.685 156 G HN 0.146 nan 8.290 nan 0.000 0.868 157 V N 2.356 122.275 119.914 0.008 0.000 2.928 157 V HA 0.366 4.444 4.120 -0.071 0.000 0.307 157 V C 1.382 177.479 176.094 0.006 0.000 1.105 157 V CA 0.739 63.044 62.300 0.009 0.000 1.223 157 V CB 0.313 32.125 31.823 -0.018 0.000 0.930 157 V HN 0.602 nan 8.190 nan 0.000 0.499 158 M N 3.132 122.740 119.600 0.013 0.000 2.198 158 M HA 0.581 5.018 4.480 -0.071 0.000 0.315 158 M C 1.766 178.068 176.300 0.002 0.000 1.134 158 M CA 0.340 55.646 55.300 0.010 0.000 1.171 158 M CB -0.882 31.728 32.600 0.015 0.000 1.413 158 M HN 1.937 nan 8.290 nan 0.000 0.467 159 G N 0.087 108.888 108.800 0.001 0.000 2.562 159 G HA2 -0.360 3.557 3.960 -0.071 0.000 0.241 159 G HA3 -0.360 3.557 3.960 -0.071 0.000 0.241 159 G C 1.212 176.107 174.900 -0.009 0.000 1.120 159 G CA 1.188 46.286 45.100 -0.003 0.000 0.673 159 G HN 1.257 nan 8.290 nan 0.000 0.519 160 N N 1.406 120.099 118.700 -0.013 0.000 2.184 160 N HA -0.096 4.602 4.740 -0.071 0.000 0.190 160 N C 2.000 177.499 175.510 -0.018 0.000 1.011 160 N CA 2.080 55.117 53.050 -0.021 0.000 0.867 160 N CB -0.320 38.151 38.487 -0.027 0.000 0.993 160 N HN 0.713 nan 8.380 nan 0.000 0.433 161 E N 0.137 120.330 120.200 -0.012 0.000 2.070 161 E HA -0.135 4.172 4.350 -0.071 0.000 0.197 161 E C 1.656 178.249 176.600 -0.011 0.000 1.004 161 E CA 1.438 57.832 56.400 -0.009 0.000 0.805 161 E CB -0.208 29.489 29.700 -0.004 0.000 0.744 161 E HN 0.708 nan 8.360 nan 0.000 0.451 162 I N -2.762 117.802 120.570 -0.010 0.000 3.914 162 I HA 0.288 4.415 4.170 -0.071 0.000 0.333 162 I C 0.092 176.201 176.117 -0.014 0.000 1.449 162 I CA -0.379 60.915 61.300 -0.011 0.000 1.135 162 I CB 0.622 38.617 38.000 -0.008 0.000 1.073 162 I HN -0.229 nan 8.210 nan 0.000 0.401 163 S N 2.395 118.085 115.700 -0.017 0.000 2.572 163 S HA 0.481 4.908 4.470 -0.071 0.000 0.279 163 S C 0.831 175.416 174.600 -0.025 0.000 1.341 163 S CA -0.200 57.987 58.200 -0.022 0.000 1.043 163 S CB 0.792 63.976 63.200 -0.027 0.000 0.887 163 S HN 0.571 nan 8.310 nan 0.000 0.516 164 A N 3.037 125.840 122.820 -0.029 0.000 2.567 164 A HA 0.054 4.331 4.320 -0.071 0.000 0.240 164 A C 0.999 178.560 177.584 -0.039 0.000 1.053 164 A CA 0.339 52.355 52.037 -0.034 0.000 0.755 164 A CB -0.010 18.963 19.000 -0.044 0.000 0.978 164 A HN 0.907 nan 8.150 nan 0.000 0.507 165 K N 0.305 120.685 120.400 -0.033 0.000 2.487 165 K HA 0.155 4.432 4.320 -0.071 0.000 0.192 165 K C -0.064 176.516 176.600 -0.034 0.000 1.027 165 K CA 0.454 56.723 56.287 -0.030 0.000 1.054 165 K CB -0.130 32.357 32.500 -0.020 0.000 0.824 165 K HN 0.717 nan 8.250 nan 0.000 0.510 166 C N 0.910 120.177 119.300 -0.054 0.000 3.113 166 C HA 0.294 4.711 4.460 -0.071 0.000 0.376 166 C C -1.548 173.358 174.990 -0.140 0.000 1.077 166 C CA -0.959 58.017 59.018 -0.070 0.000 1.253 166 C CB 1.232 28.947 27.740 -0.042 0.000 1.637 166 C HN 0.151 nan 8.230 nan 0.000 0.535 167 E N 2.147 122.197 120.200 -0.250 0.000 2.250 167 E HA 0.290 4.597 4.350 -0.071 0.000 0.269 167 E C 1.097 177.421 176.600 -0.460 0.000 1.018 167 E CA 0.268 56.383 56.400 -0.474 0.000 0.873 167 E CB 1.806 30.935 29.700 -0.951 0.000 1.134 167 E HN 0.849 nan 8.360 nan 0.000 0.403 168 S N 1.005 116.450 115.700 -0.424 0.000 2.402 168 S HA -0.179 4.248 4.470 -0.071 0.000 0.229 168 S C 1.897 176.402 174.600 -0.159 0.000 1.021 168 S CA 1.236 59.303 58.200 -0.222 0.000 0.974 168 S CB -0.766 62.357 63.200 -0.129 0.000 0.800 168 S HN 0.581 nan 8.310 nan 0.000 0.484 169 F N 1.908 121.856 119.950 -0.003 0.000 2.269 169 F HA 0.129 4.613 4.527 -0.071 0.000 0.301 169 F C 2.056 177.868 175.800 0.020 0.000 1.082 169 F CA 0.869 58.871 58.000 0.004 0.000 1.360 169 F CB -0.830 38.170 39.000 -0.000 0.000 1.041 169 F HN 0.184 nan 8.300 nan 0.000 0.512 170 E N 0.854 121.166 120.200 0.187 0.000 2.204 170 E HA -0.144 4.163 4.350 -0.071 0.000 0.194 170 E C 1.309 177.971 176.600 0.102 0.000 0.989 170 E CA 0.925 57.428 56.400 0.171 0.000 0.824 170 E CB -0.362 29.388 29.700 0.084 0.000 0.756 170 E HN 0.503 nan 8.360 nan 0.000 0.477 171 N N -0.006 118.734 118.700 0.067 0.000 2.494 171 N HA -0.028 4.669 4.740 -0.071 0.000 0.182 171 N C 1.059 176.670 175.510 0.168 0.000 1.076 171 N CA 1.041 54.149 53.050 0.097 0.000 0.908 171 N CB 0.924 39.459 38.487 0.080 0.000 0.967 171 N HN 0.293 nan 8.380 nan 0.000 0.449 172 G N 0.430 109.320 108.800 0.150 0.000 2.130 172 G HA2 -0.209 3.708 3.960 -0.071 0.000 0.216 172 G HA3 -0.209 3.708 3.960 -0.071 0.000 0.216 172 G C -0.391 174.535 174.900 0.043 0.000 0.999 172 G CA -0.292 44.901 45.100 0.154 0.000 0.686 172 G HN 0.233 nan 8.290 nan 0.000 0.515 173 L N 0.145 121.372 121.223 0.007 0.000 2.431 173 L HA 0.571 4.868 4.340 -0.071 0.000 0.266 173 L C 0.867 177.746 176.870 0.016 0.000 0.978 173 L CA -1.181 53.616 54.840 -0.071 0.000 0.822 173 L CB 1.891 43.825 42.059 -0.209 0.000 1.310 173 L HN 0.017 nan 8.230 nan 0.000 0.409 174 L N 1.854 123.091 121.223 0.023 0.000 2.473 174 L HA 0.150 4.447 4.340 -0.071 0.000 0.268 174 L C 0.753 177.608 176.870 -0.025 0.000 1.215 174 L CA -0.455 54.407 54.840 0.036 0.000 0.823 174 L CB 0.168 42.239 42.059 0.019 0.000 1.099 174 L HN 0.520 nan 8.230 nan 0.000 0.483 175 E N 0.584 120.751 120.200 -0.055 0.000 2.414 175 E HA 0.002 4.309 4.350 -0.071 0.000 0.263 175 E C -0.402 176.102 176.600 -0.160 0.000 1.000 175 E CA -0.046 56.258 56.400 -0.161 0.000 0.914 175 E CB 0.538 30.101 29.700 -0.229 0.000 0.948 175 E HN 0.459 nan 8.360 nan 0.000 0.444 176 H N 1.208 120.257 119.070 -0.035 0.000 2.998 176 H HA 0.108 4.622 4.556 -0.071 0.000 0.353 176 H C -2.108 173.209 175.328 -0.018 0.000 1.099 176 H CA -1.292 54.734 56.048 -0.038 0.000 1.393 176 H CB -0.782 28.981 29.762 0.002 0.000 1.343 176 H HN 0.193 nan 8.280 nan 0.000 0.609 177 P HA 0.049 nan 4.420 nan 0.000 0.271 177 P C -0.680 176.686 177.300 0.109 0.000 1.218 177 P CA -0.176 62.939 63.100 0.026 0.000 0.780 177 P CB 0.947 32.679 31.700 0.053 0.000 0.901 178 Q N 1.376 121.089 119.800 -0.144 0.000 2.306 178 Q HA 0.454 4.751 4.340 -0.071 0.000 0.265 178 Q C -0.970 174.780 176.000 -0.417 0.000 1.022 178 Q CA -0.479 55.273 55.803 -0.085 0.000 0.853 178 Q CB 1.938 30.637 28.738 -0.065 0.000 1.327 178 Q HN 0.477 nan 8.270 nan 0.000 0.449 179 Y N -0.564 119.795 120.300 0.099 0.000 2.492 179 Y HA 0.488 4.996 4.550 -0.071 0.000 0.346 179 Y C 0.341 176.263 175.900 0.037 0.000 0.997 179 Y CA -0.524 57.612 58.100 0.060 0.000 1.025 179 Y CB 2.601 41.100 38.460 0.065 0.000 1.263 179 Y HN 0.585 nan 8.280 nan 0.000 0.454 180 T N 1.039 115.688 114.554 0.157 0.000 2.669 180 T HA 0.448 4.755 4.350 -0.071 0.000 0.283 180 T C -0.946 173.803 174.700 0.081 0.000 1.019 180 T CA -1.042 61.115 62.100 0.096 0.000 1.039 180 T CB 0.965 69.860 68.868 0.045 0.000 1.374 180 T HN 0.774 nan 8.240 nan 0.000 0.523 181 R N 1.465 121.997 120.500 0.053 0.000 2.734 181 R HA 0.379 4.676 4.340 -0.071 0.000 0.266 181 R C -2.112 174.216 176.300 0.046 0.000 1.044 181 R CA -0.836 55.293 56.100 0.049 0.000 1.128 181 R CB -0.528 29.794 30.300 0.036 0.000 1.010 181 R HN 0.386 nan 8.270 nan 0.000 0.461 182 P HA 0.103 nan 4.420 nan 0.000 0.278 182 P C -0.023 177.332 177.300 0.091 0.000 1.258 182 P CA -0.289 62.861 63.100 0.084 0.000 0.811 182 P CB 1.212 32.981 31.700 0.115 0.000 1.063 183 A N 1.681 124.540 122.820 0.064 0.000 1.948 183 A HA -0.034 4.243 4.320 -0.071 0.000 0.220 183 A C 0.980 178.602 177.584 0.064 0.000 1.177 183 A CA 1.531 53.596 52.037 0.047 0.000 0.636 183 A CB -0.743 18.270 19.000 0.022 0.000 0.815 183 A HN 0.416 nan 8.150 nan 0.000 0.449 184 V N -1.118 118.847 119.914 0.085 0.000 2.483 184 V HA 0.503 4.580 4.120 -0.071 0.000 0.297 184 V C -1.242 174.950 176.094 0.162 0.000 1.027 184 V CA -0.473 61.883 62.300 0.092 0.000 0.855 184 V CB 1.437 33.283 31.823 0.037 0.000 0.995 184 V HN 0.351 nan 8.190 nan 0.000 0.424 185 F N 3.621 123.593 119.950 0.035 0.000 2.460 185 F HA 0.505 4.990 4.527 -0.071 0.000 0.341 185 F C 0.821 176.640 175.800 0.031 0.000 1.130 185 F CA -0.512 57.509 58.000 0.035 0.000 0.962 185 F CB 1.117 40.144 39.000 0.046 0.000 1.171 185 F HN 0.778 nan 8.300 nan 0.000 0.436 186 E N 4.471 124.258 120.200 -0.687 0.000 2.199 186 E HA -0.261 4.046 4.350 -0.071 0.000 0.208 186 E C 1.099 177.576 176.600 -0.205 0.000 1.310 186 E CA 0.902 56.986 56.400 -0.527 0.000 0.709 186 E CB -1.306 27.946 29.700 -0.747 0.000 1.127 186 E HN 1.252 nan 8.360 nan 0.000 0.354 187 G N -0.289 108.443 108.800 -0.114 0.000 2.258 187 G HA2 -0.338 3.579 3.960 -0.071 0.000 0.233 187 G HA3 -0.338 3.579 3.960 -0.071 0.000 0.233 187 G C 0.244 175.147 174.900 0.005 0.000 1.006 187 G CA 0.232 45.305 45.100 -0.044 0.000 0.620 187 G HN 0.240 nan 8.290 nan 0.000 0.511 188 R N 1.135 121.664 120.500 0.048 0.000 2.312 188 R HA 0.602 4.899 4.340 -0.071 0.000 0.311 188 R C 0.902 177.258 176.300 0.092 0.000 1.004 188 R CA 0.611 56.766 56.100 0.091 0.000 0.902 188 R CB 1.436 31.834 30.300 0.164 0.000 1.073 188 R HN 0.444 nan 8.270 nan 0.000 0.457 189 G N 2.004 110.827 108.800 0.039 0.000 2.522 189 G HA2 0.452 4.369 3.960 -0.071 0.000 0.304 189 G HA3 0.452 4.369 3.960 -0.071 0.000 0.304 189 G C -0.391 174.468 174.900 -0.068 0.000 1.210 189 G CA -0.814 44.283 45.100 -0.004 0.000 0.960 189 G HN 0.480 nan 8.290 nan 0.000 0.497 190 I N 1.446 121.936 120.570 -0.133 0.000 2.371 190 I HA 0.171 4.299 4.170 -0.071 0.000 0.290 190 I C -1.847 174.016 176.117 -0.424 0.000 1.028 190 I CA -1.511 59.582 61.300 -0.345 0.000 1.345 190 I CB 1.654 39.534 38.000 -0.200 0.000 1.407 190 I HN 0.183 nan 8.210 nan 0.000 0.501 191 P HA -0.069 nan 4.420 nan 0.000 0.259 191 P C -1.858 175.142 177.300 -0.501 0.000 1.163 191 P CA -0.614 62.141 63.100 -0.576 0.000 0.760 191 P CB -0.016 31.138 31.700 -0.909 0.000 0.762 192 P HA -0.151 nan 4.420 nan 0.000 0.218 192 P C 1.455 178.578 177.300 -0.295 0.000 1.148 192 P CA 0.777 63.716 63.100 -0.269 0.000 0.822 192 P CB 0.076 31.659 31.700 -0.195 0.000 0.784 193 V N 0.228 119.899 119.914 -0.405 0.000 2.469 193 V HA -0.207 3.870 4.120 -0.071 0.000 0.251 193 V C 2.406 178.311 176.094 -0.316 0.000 1.064 193 V CA 1.487 63.564 62.300 -0.371 0.000 1.066 193 V CB -1.123 30.414 31.823 -0.478 0.000 0.667 193 V HN -0.007 nan 8.190 nan 0.000 0.461 194 L N 0.308 121.297 121.223 -0.390 0.000 2.353 194 L HA -0.088 4.209 4.340 -0.071 0.000 0.220 194 L C 2.041 178.818 176.870 -0.156 0.000 1.133 194 L CA 1.823 56.518 54.840 -0.241 0.000 0.798 194 L CB -0.721 41.189 42.059 -0.248 0.000 0.922 194 L HN 0.556 nan 8.230 nan 0.000 0.445 195 T N -5.077 109.376 114.554 -0.169 0.000 3.092 195 T HA 0.039 4.347 4.350 -0.071 0.000 0.258 195 T C 1.617 176.252 174.700 -0.109 0.000 1.031 195 T CA 0.446 62.475 62.100 -0.118 0.000 0.925 195 T CB 0.225 69.028 68.868 -0.108 0.000 1.036 195 T HN 0.311 nan 8.240 nan 0.000 0.544 196 S N 0.968 116.594 115.700 -0.123 0.000 2.528 196 S HA 0.373 4.801 4.470 -0.071 0.000 0.219 196 S C 2.118 176.666 174.600 -0.086 0.000 0.985 196 S CA 0.411 58.554 58.200 -0.095 0.000 0.914 196 S CB -0.678 62.466 63.200 -0.093 0.000 0.776 196 S HN 0.939 nan 8.310 nan 0.000 0.526 197 G N 1.102 109.812 108.800 -0.150 0.000 2.168 197 G HA2 -0.290 3.627 3.960 -0.071 0.000 0.263 197 G HA3 -0.290 3.627 3.960 -0.071 0.000 0.263 197 G C 0.003 174.707 174.900 -0.326 0.000 0.977 197 G CA 0.524 45.478 45.100 -0.242 0.000 0.659 197 G HN 0.721 nan 8.290 nan 0.000 0.533 198 H N 0.573 119.465 119.070 -0.297 0.000 2.741 198 H HA 0.357 4.870 4.556 -0.072 0.000 0.261 198 H C 1.616 176.841 175.328 -0.171 0.000 1.365 198 H CA -0.419 55.511 56.048 -0.197 0.000 1.266 198 H CB 0.061 29.759 29.762 -0.106 0.000 1.485 198 H HN 0.396 nan 8.280 nan 0.000 0.529 199 H N 2.674 121.772 119.070 0.047 0.000 2.319 199 H HA -0.162 4.351 4.556 -0.071 0.000 0.299 199 H C 1.867 177.268 175.328 0.121 0.000 1.092 199 H CA 1.390 57.473 56.048 0.059 0.000 1.302 199 H CB 0.350 30.113 29.762 0.001 0.000 1.373 199 H HN 0.323 nan 8.280 nan 0.000 0.497 200 K N 1.240 121.805 120.400 0.274 0.000 2.063 200 K HA -0.072 4.205 4.320 -0.071 0.000 0.208 200 K C 2.293 179.036 176.600 0.239 0.000 1.048 200 K CA 1.419 57.854 56.287 0.248 0.000 0.928 200 K CB -0.521 32.121 32.500 0.238 0.000 0.713 200 K HN 0.224 nan 8.250 nan 0.000 0.442 201 A N 0.519 123.518 122.820 0.300 0.000 1.877 201 A HA -0.094 4.183 4.320 -0.071 0.000 0.216 201 A C 2.272 179.917 177.584 0.100 0.000 1.186 201 A CA 1.673 53.732 52.037 0.038 0.000 0.620 201 A CB -0.672 18.160 19.000 -0.279 0.000 0.822 201 A HN 0.329 nan 8.150 nan 0.000 0.443 202 I N -0.031 120.603 120.570 0.107 0.000 2.118 202 I HA -0.370 3.757 4.170 -0.071 0.000 0.241 202 I C 2.990 179.208 176.117 0.168 0.000 1.070 202 I CA 1.454 62.825 61.300 0.117 0.000 1.327 202 I CB -0.384 37.666 38.000 0.083 0.000 1.034 202 I HN 0.366 nan 8.210 nan 0.000 0.405 203 A N 0.757 123.656 122.820 0.130 0.000 1.902 203 A HA -0.212 4.065 4.320 -0.071 0.000 0.217 203 A C 2.066 179.707 177.584 0.095 0.000 1.181 203 A CA 2.014 54.103 52.037 0.086 0.000 0.623 203 A CB -0.705 18.345 19.000 0.083 0.000 0.818 203 A HN 0.440 nan 8.150 nan 0.000 0.443 204 N N -1.178 117.595 118.700 0.121 0.000 2.058 204 N HA -0.204 4.493 4.740 -0.071 0.000 0.191 204 N C 1.453 177.039 175.510 0.125 0.000 1.037 204 N CA 1.655 54.771 53.050 0.109 0.000 0.848 204 N CB -0.712 37.838 38.487 0.104 0.000 1.021 204 N HN 0.800 nan 8.380 nan 0.000 0.422 205 W N 2.263 123.560 121.300 -0.006 0.000 2.355 205 W HA -0.056 4.561 4.660 -0.071 0.000 0.309 205 W C 2.379 178.901 176.519 0.004 0.000 1.206 205 W CA 1.365 58.707 57.345 -0.005 0.000 1.284 205 W CB -0.187 29.261 29.460 -0.020 0.000 1.145 205 W HN -0.050 nan 8.180 nan 0.000 0.502 206 R N -0.079 120.529 120.500 0.181 0.000 2.117 206 R HA -0.274 4.023 4.340 -0.071 0.000 0.243 206 R C 2.380 178.602 176.300 -0.131 0.000 1.143 206 R CA 2.143 58.213 56.100 -0.051 0.000 0.968 206 R CB -0.727 29.492 30.300 -0.136 0.000 0.863 206 R HN 0.427 nan 8.270 nan 0.000 0.444 207 Q N 0.761 120.523 119.800 -0.065 0.000 2.046 207 Q HA -0.217 4.080 4.340 -0.071 0.000 0.200 207 Q C 1.952 177.895 176.000 -0.095 0.000 0.975 207 Q CA 1.550 57.327 55.803 -0.044 0.000 0.836 207 Q CB 0.111 28.860 28.738 0.019 0.000 0.896 207 Q HN 0.432 nan 8.270 nan 0.000 0.428 208 Q N -0.334 119.385 119.800 -0.135 0.000 2.061 208 Q HA -0.215 4.082 4.340 -0.071 0.000 0.204 208 Q C 2.265 178.122 176.000 -0.239 0.000 0.984 208 Q CA 1.383 57.094 55.803 -0.153 0.000 0.846 208 Q CB -0.067 28.579 28.738 -0.154 0.000 0.902 208 Q HN 0.386 nan 8.270 nan 0.000 0.421 209 Q N 0.260 119.804 119.800 -0.427 0.000 2.096 209 Q HA -0.134 4.163 4.340 -0.071 0.000 0.204 209 Q C 2.140 178.007 176.000 -0.222 0.000 0.982 209 Q CA 1.683 57.235 55.803 -0.419 0.000 0.850 209 Q CB -0.542 27.795 28.738 -0.669 0.000 0.901 209 Q HN 0.430 nan 8.270 nan 0.000 0.422 210 A N 1.056 123.777 122.820 -0.164 0.000 1.902 210 A HA -0.209 4.068 4.320 -0.071 0.000 0.217 210 A C 2.040 179.558 177.584 -0.109 0.000 1.181 210 A CA 1.585 53.562 52.037 -0.100 0.000 0.623 210 A CB -0.489 18.478 19.000 -0.054 0.000 0.818 210 A HN 0.420 nan 8.150 nan 0.000 0.443 211 E N -0.519 119.619 120.200 -0.104 0.000 2.058 211 E HA -0.178 4.129 4.350 -0.071 0.000 0.194 211 E C 2.314 178.845 176.600 -0.116 0.000 0.997 211 E CA 1.482 57.869 56.400 -0.021 0.000 0.801 211 E CB -0.178 29.568 29.700 0.078 0.000 0.746 211 E HN 0.639 nan 8.360 nan 0.000 0.450 212 S N 0.305 115.924 115.700 -0.135 0.000 2.387 212 S HA -0.101 4.327 4.470 -0.071 0.000 0.226 212 S C 1.974 176.478 174.600 -0.160 0.000 1.026 212 S CA 0.473 58.575 58.200 -0.162 0.000 0.972 212 S CB -0.054 63.069 63.200 -0.129 0.000 0.814 212 S HN 0.179 nan 8.310 nan 0.000 0.477 213 L N 1.792 122.937 121.223 -0.130 0.000 2.005 213 L HA -0.011 4.286 4.340 -0.071 0.000 0.207 213 L C 2.496 179.304 176.870 -0.104 0.000 1.072 213 L CA 2.455 57.233 54.840 -0.103 0.000 0.744 213 L CB -1.323 40.687 42.059 -0.081 0.000 0.895 213 L HN 0.302 nan 8.230 nan 0.000 0.433 214 T N -0.696 113.801 114.554 -0.094 0.000 2.684 214 T HA -0.261 4.046 4.350 -0.071 0.000 0.267 214 T C 1.986 176.603 174.700 -0.140 0.000 1.036 214 T CA 1.695 63.766 62.100 -0.048 0.000 1.148 214 T CB -0.363 68.539 68.868 0.057 0.000 0.863 214 T HN 0.287 nan 8.240 nan 0.000 0.436 215 R N 0.970 121.213 120.500 -0.429 0.000 2.119 215 R HA -0.222 4.075 4.340 -0.071 0.000 0.246 215 R C 2.922 179.053 176.300 -0.282 0.000 1.146 215 R CA 2.333 58.030 56.100 -0.671 0.000 0.962 215 R CB -0.411 29.377 30.300 -0.853 0.000 0.863 215 R HN 0.574 nan 8.270 nan 0.000 0.442 216 Q N 0.178 119.861 119.800 -0.195 0.000 2.123 216 Q HA -0.048 4.249 4.340 -0.071 0.000 0.196 216 Q C 1.991 177.946 176.000 -0.075 0.000 0.958 216 Q CA 1.325 57.059 55.803 -0.115 0.000 0.841 216 Q CB -0.392 28.289 28.738 -0.095 0.000 0.915 216 Q HN 0.484 nan 8.270 nan 0.000 0.455 217 R N -0.812 119.648 120.500 -0.067 0.000 2.140 217 R HA 0.071 4.368 4.340 -0.071 0.000 0.213 217 R C 0.220 176.505 176.300 -0.024 0.000 1.059 217 R CA 0.399 56.474 56.100 -0.042 0.000 1.000 217 R CB 0.616 30.893 30.300 -0.039 0.000 0.910 217 R HN 0.160 nan 8.270 nan 0.000 0.455 218 R N 0.105 120.598 120.500 -0.012 0.000 2.585 218 R HA 0.215 4.512 4.340 -0.071 0.000 0.278 218 R C -2.413 173.920 176.300 0.055 0.000 1.663 218 R CA -1.782 54.329 56.100 0.019 0.000 1.592 218 R CB 1.434 31.752 30.300 0.029 0.000 1.200 218 R HN 0.123 nan 8.270 nan 0.000 0.611 219 P HA -0.194 nan 4.420 nan 0.000 0.219 219 P C 0.982 178.353 177.300 0.119 0.000 1.146 219 P CA 1.270 64.420 63.100 0.083 0.000 0.808 219 P CB 0.300 32.026 31.700 0.044 0.000 0.779 220 D N -0.057 120.390 120.400 0.077 0.000 2.117 220 D HA -0.161 4.437 4.640 -0.071 0.000 0.197 220 D C 1.924 178.277 176.300 0.088 0.000 0.987 220 D CA 1.204 55.244 54.000 0.067 0.000 0.829 220 D CB -1.140 39.680 40.800 0.035 0.000 0.961 220 D HN 0.205 nan 8.370 nan 0.000 0.460 221 L N -1.068 120.217 121.223 0.103 0.000 2.109 221 L HA -0.125 4.172 4.340 -0.071 0.000 0.207 221 L C 2.686 179.662 176.870 0.177 0.000 1.086 221 L CA 0.815 55.730 54.840 0.125 0.000 0.760 221 L CB -0.535 41.596 42.059 0.120 0.000 0.910 221 L HN -0.030 nan 8.230 nan 0.000 0.437 222 Y N 0.714 121.058 120.300 0.072 0.000 2.224 222 Y HA -0.242 4.265 4.550 -0.072 0.000 0.289 222 Y C 2.545 178.533 175.900 0.147 0.000 1.146 222 Y CA 1.079 59.251 58.100 0.121 0.000 1.182 222 Y CB -0.258 38.247 38.460 0.075 0.000 0.983 222 Y HN 0.119 nan 8.280 nan 0.000 0.524 223 A N -0.369 122.551 122.820 0.167 0.000 1.940 223 A HA -0.219 4.058 4.320 -0.071 0.000 0.219 223 A C 2.148 179.744 177.584 0.020 0.000 1.176 223 A CA 1.844 53.927 52.037 0.076 0.000 0.631 223 A CB -1.119 17.925 19.000 0.074 0.000 0.814 223 A HN 0.504 nan 8.150 nan 0.000 0.446 224 L N -1.865 119.386 121.223 0.047 0.000 2.109 224 L HA -0.080 4.217 4.340 -0.071 0.000 0.207 224 L C 2.241 179.124 176.870 0.021 0.000 1.086 224 L CA 2.145 57.007 54.840 0.036 0.000 0.760 224 L CB -0.914 41.185 42.059 0.067 0.000 0.910 224 L HN 0.489 nan 8.230 nan 0.000 0.437 225 Y N 0.655 120.873 120.300 -0.137 0.000 2.145 225 Y HA -0.257 4.250 4.550 -0.072 0.000 0.286 225 Y C 2.445 178.192 175.900 -0.256 0.000 1.145 225 Y CA 2.044 60.012 58.100 -0.221 0.000 1.148 225 Y CB -0.480 37.747 38.460 -0.388 0.000 0.981 225 Y HN 0.347 nan 8.280 nan 0.000 0.507 226 N N 0.377 118.864 118.700 -0.354 0.000 2.120 226 N HA -0.195 4.502 4.740 -0.071 0.000 0.188 226 N C 2.119 177.488 175.510 -0.234 0.000 1.024 226 N CA 2.229 55.074 53.050 -0.342 0.000 0.852 226 N CB -0.525 37.847 38.487 -0.191 0.000 1.003 226 N HN 0.541 nan 8.380 nan 0.000 0.424 227 K N 1.551 121.864 120.400 -0.145 0.000 2.057 227 K HA -0.089 4.188 4.320 -0.071 0.000 0.207 227 K C 1.919 178.445 176.600 -0.123 0.000 1.049 227 K CA 1.468 57.695 56.287 -0.100 0.000 0.931 227 K CB -0.877 31.592 32.500 -0.052 0.000 0.714 227 K HN 0.192 nan 8.250 nan 0.000 0.440 228 N N 0.648 119.258 118.700 -0.150 0.000 2.058 228 N HA -0.137 4.560 4.740 -0.071 0.000 0.191 228 N C 1.711 177.121 175.510 -0.166 0.000 1.037 228 N CA 1.705 54.676 53.050 -0.131 0.000 0.848 228 N CB -0.267 38.161 38.487 -0.098 0.000 1.021 228 N HN 0.721 nan 8.380 nan 0.000 0.422 229 R N 0.675 121.006 120.500 -0.280 0.000 2.346 229 R HA 0.122 4.420 4.340 -0.071 0.000 0.208 229 R C 0.235 176.435 176.300 -0.166 0.000 1.052 229 R CA 0.279 56.233 56.100 -0.244 0.000 1.116 229 R CB -0.192 29.890 30.300 -0.363 0.000 1.003 229 R HN 0.312 nan 8.270 nan 0.000 0.482 230 Q N 0.000 119.719 119.800 -0.134 0.000 2.315 230 Q HA 0.000 4.297 4.340 -0.071 0.000 0.214 230 Q CA 0.000 55.749 55.803 -0.091 0.000 1.022 230 Q CB 0.000 28.687 28.738 -0.086 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481