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 2wle_1_B DATA FIRST_RESID 5 DATA SEQUENCE MYSEQGINNT INISTTSLTN ATQLTVIGNN NSVYIGNNCK IVSSNIRLKG DATA SEQUENCE NNITLFIADD VEIMGLVCSL HSDCSLQIQA KTTMGNGEIT IAEKGKISIG DATA SEQUENCE KDCMLAHGYE IRNTDMHPIY SLENGERINH GKDVIIGNHV WLGRNVTILK DATA SEQUENCE GVCIPNNVVV GSHTVLYKSF KEPNCVIAGS PAKIVKENIV WGRKMYHSTM DATA SEQUENCE YDDPTLNEFY 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.360 176.300 0.100 0.000 1.140 5 M CA 0.000 55.341 55.300 0.068 0.000 0.988 5 M CB 0.000 32.647 32.600 0.079 0.000 1.302 6 Y N 2.920 123.217 120.300 -0.004 0.000 2.301 6 Y HA 0.747 5.297 4.550 -0.000 0.000 0.325 6 Y C -0.914 174.985 175.900 -0.002 0.000 1.203 6 Y CA -0.006 58.092 58.100 -0.003 0.000 1.255 6 Y CB 1.515 39.973 38.460 -0.003 0.000 1.232 6 Y HN 0.386 nan 8.280 nan 0.000 0.501 7 S N 5.492 120.729 115.700 -0.773 0.000 2.649 7 S HA 0.312 4.782 4.470 -0.000 0.000 0.274 7 S C -1.698 172.493 174.600 -0.682 0.000 1.176 7 S CA -0.763 57.060 58.200 -0.628 0.000 0.988 7 S CB 0.705 63.750 63.200 -0.259 0.000 1.071 7 S HN 0.862 nan 8.310 nan 0.000 0.478 8 E N 2.521 122.362 120.200 -0.598 0.000 2.256 8 E HA 0.550 4.900 4.350 -0.000 0.000 0.267 8 E C -1.379 175.136 176.600 -0.142 0.000 0.892 8 E CA -0.541 55.679 56.400 -0.300 0.000 0.775 8 E CB 1.854 31.455 29.700 -0.164 0.000 1.207 8 E HN 0.637 nan 8.360 nan 0.000 0.420 9 Q N 2.308 122.065 119.800 -0.072 0.000 2.406 9 Q HA 0.539 4.879 4.340 -0.000 0.000 0.244 9 Q C -1.052 174.940 176.000 -0.013 0.000 0.884 9 Q CA -0.051 55.727 55.803 -0.040 0.000 0.813 9 Q CB 1.210 29.922 28.738 -0.043 0.000 1.368 9 Q HN 0.753 nan 8.270 nan 0.000 0.439 10 G N 2.192 110.992 108.800 -0.000 0.000 2.369 10 G HA2 0.199 4.159 3.960 -0.000 0.000 0.295 10 G HA3 0.199 4.159 3.960 -0.000 0.000 0.295 10 G C -1.710 173.202 174.900 0.021 0.000 1.298 10 G CA -0.684 44.422 45.100 0.011 0.000 0.940 10 G HN 0.509 nan 8.290 nan 0.000 0.536 11 I N 0.465 121.049 120.570 0.023 0.000 2.603 11 I HA 0.348 4.518 4.170 -0.000 0.000 0.300 11 I C 0.255 176.391 176.117 0.031 0.000 1.017 11 I CA -0.647 60.669 61.300 0.026 0.000 1.098 11 I CB 1.863 39.875 38.000 0.020 0.000 1.279 11 I HN 0.848 nan 8.210 nan 0.000 0.437 12 N N 3.139 121.859 118.700 0.033 0.000 2.725 12 N HA -0.183 4.556 4.740 -0.000 0.000 0.251 12 N C -0.815 174.720 175.510 0.042 0.000 1.031 12 N CA 0.105 53.175 53.050 0.034 0.000 0.720 12 N CB -1.078 37.425 38.487 0.026 0.000 0.930 12 N HN 0.513 nan 8.380 nan 0.000 0.543 13 N N 0.763 119.495 118.700 0.055 0.000 2.426 13 N HA 0.234 4.974 4.740 -0.000 0.000 0.275 13 N C -0.477 175.075 175.510 0.071 0.000 1.019 13 N CA 0.099 53.190 53.050 0.069 0.000 0.941 13 N CB 1.413 39.956 38.487 0.093 0.000 1.123 13 N HN 0.039 nan 8.380 nan 0.000 0.486 14 T N 2.753 117.346 114.554 0.064 0.000 2.758 14 T HA 0.502 4.852 4.350 -0.000 0.000 0.285 14 T C 0.439 175.171 174.700 0.055 0.000 0.981 14 T CA -0.337 61.796 62.100 0.055 0.000 0.965 14 T CB 0.443 69.342 68.868 0.052 0.000 0.927 14 T HN 0.277 nan 8.240 nan 0.000 0.448 15 I N 5.221 125.802 120.570 0.019 0.000 2.466 15 I HA 0.296 4.466 4.170 -0.000 0.000 0.279 15 I C -0.549 175.540 176.117 -0.047 0.000 1.033 15 I CA -1.006 60.271 61.300 -0.038 0.000 1.123 15 I CB 0.886 38.778 38.000 -0.180 0.000 1.237 15 I HN 0.548 nan 8.210 nan 0.000 0.460 16 N N 8.244 126.955 118.700 0.020 0.000 2.518 16 N HA 0.475 5.215 4.740 -0.000 0.000 0.254 16 N C -1.059 174.408 175.510 -0.071 0.000 0.979 16 N CA -0.444 52.616 53.050 0.018 0.000 0.930 16 N CB 1.644 40.209 38.487 0.129 0.000 1.152 16 N HN 0.438 nan 8.380 nan 0.000 0.505 17 I N 1.265 121.760 120.570 -0.125 0.000 2.330 17 I HA 0.171 4.340 4.170 -0.000 0.000 0.289 17 I C 0.152 176.180 176.117 -0.150 0.000 1.001 17 I CA -0.720 60.474 61.300 -0.176 0.000 1.193 17 I CB 1.169 39.073 38.000 -0.160 0.000 1.345 17 I HN 0.347 nan 8.210 nan 0.000 0.461 18 S N 2.945 118.531 115.700 -0.191 0.000 2.558 18 S HA -0.084 4.386 4.470 -0.000 0.000 0.291 18 S C 1.428 175.972 174.600 -0.093 0.000 1.306 18 S CA 0.028 58.151 58.200 -0.128 0.000 1.056 18 S CB 0.798 63.910 63.200 -0.147 0.000 0.836 18 S HN 0.829 nan 8.310 nan 0.000 0.504 19 T N -0.097 114.420 114.554 -0.061 0.000 3.163 19 T HA -0.067 4.283 4.350 -0.000 0.000 0.260 19 T C 1.534 176.208 174.700 -0.044 0.000 1.156 19 T CA 1.193 63.264 62.100 -0.048 0.000 1.072 19 T CB -0.596 68.253 68.868 -0.032 0.000 0.937 19 T HN 0.771 nan 8.240 nan 0.000 0.528 20 T N -1.576 112.949 114.554 -0.049 0.000 3.086 20 T HA 0.350 4.700 4.350 -0.000 0.000 0.250 20 T C 0.695 175.365 174.700 -0.050 0.000 1.074 20 T CA -0.395 61.680 62.100 -0.042 0.000 0.988 20 T CB 0.021 68.868 68.868 -0.036 0.000 0.988 20 T HN 0.226 nan 8.240 nan 0.000 0.530 21 S N 1.066 116.725 115.700 -0.068 0.000 2.646 21 S HA 0.696 5.165 4.470 -0.000 0.000 0.276 21 S C -0.436 174.130 174.600 -0.058 0.000 1.222 21 S CA -0.791 57.365 58.200 -0.073 0.000 1.014 21 S CB 1.054 64.190 63.200 -0.108 0.000 0.991 21 S HN 0.369 nan 8.310 nan 0.000 0.533 22 L N 1.716 122.910 121.223 -0.048 0.000 2.329 22 L HA 0.506 4.846 4.340 -0.000 0.000 0.279 22 L C 0.786 177.636 176.870 -0.033 0.000 1.014 22 L CA -0.422 54.397 54.840 -0.035 0.000 0.814 22 L CB 1.782 43.827 42.059 -0.024 0.000 1.257 22 L HN 0.899 nan 8.230 nan 0.000 0.424 23 T N -3.019 111.519 114.554 -0.027 0.000 3.231 23 T HA 0.144 4.493 4.350 -0.000 0.000 0.292 23 T C 0.602 175.297 174.700 -0.007 0.000 1.001 23 T CA -0.586 61.502 62.100 -0.020 0.000 0.920 23 T CB -0.299 68.553 68.868 -0.026 0.000 1.140 23 T HN 0.363 nan 8.240 nan 0.000 0.525 24 N N 2.565 121.262 118.700 -0.006 0.000 2.036 24 N HA 0.038 4.778 4.740 -0.000 0.000 0.288 24 N C 1.342 176.854 175.510 0.004 0.000 1.293 24 N CA 1.370 54.420 53.050 -0.001 0.000 0.808 24 N CB 0.097 38.583 38.487 -0.001 0.000 1.040 24 N HN 0.768 nan 8.380 nan 0.000 0.489 25 A N 1.610 124.434 122.820 0.006 0.000 2.945 25 A HA -0.219 4.101 4.320 -0.000 0.000 0.263 25 A C 0.633 178.223 177.584 0.010 0.000 1.293 25 A CA 1.718 53.759 52.037 0.007 0.000 0.944 25 A CB -2.158 16.845 19.000 0.004 0.000 1.093 25 A HN 0.599 nan 8.150 nan 0.000 0.786 26 T N -0.148 114.414 114.554 0.013 0.000 2.909 26 T HA 0.539 4.888 4.350 -0.000 0.000 0.286 26 T C -0.086 174.631 174.700 0.029 0.000 1.002 26 T CA 0.141 62.252 62.100 0.018 0.000 1.074 26 T CB 1.381 70.257 68.868 0.014 0.000 0.984 26 T HN 0.547 nan 8.240 nan 0.000 0.495 27 Q N 2.301 122.120 119.800 0.031 0.000 2.325 27 Q HA 0.599 4.939 4.340 -0.000 0.000 0.270 27 Q C -1.775 174.257 176.000 0.054 0.000 1.020 27 Q CA -0.846 54.980 55.803 0.038 0.000 0.785 27 Q CB 1.041 29.791 28.738 0.020 0.000 1.259 27 Q HN 0.397 nan 8.270 nan 0.000 0.452 28 L N 3.579 124.860 121.223 0.096 0.000 2.319 28 L HA 0.590 4.929 4.340 -0.000 0.000 0.281 28 L C -1.343 175.593 176.870 0.110 0.000 1.005 28 L CA 0.184 55.105 54.840 0.135 0.000 0.828 28 L CB 2.107 44.304 42.059 0.230 0.000 1.227 28 L HN 0.602 nan 8.230 nan 0.000 0.415 29 T N 4.467 119.050 114.554 0.049 0.000 2.812 29 T HA 0.652 5.002 4.350 -0.000 0.000 0.282 29 T C -0.913 173.791 174.700 0.007 0.000 0.990 29 T CA -0.410 61.682 62.100 -0.013 0.000 0.960 29 T CB 1.574 70.424 68.868 -0.030 0.000 0.948 29 T HN 0.291 nan 8.240 nan 0.000 0.438 30 V N 5.332 125.238 119.914 -0.013 0.000 2.380 30 V HA 0.431 4.551 4.120 -0.000 0.000 0.286 30 V C -0.750 175.336 176.094 -0.013 0.000 1.015 30 V CA -0.826 61.485 62.300 0.019 0.000 0.834 30 V CB 1.235 33.115 31.823 0.095 0.000 1.009 30 V HN 0.749 nan 8.190 nan 0.000 0.428 31 I N 4.518 125.081 120.570 -0.013 0.000 2.354 31 I HA 0.866 5.035 4.170 -0.000 0.000 0.286 31 I C 0.708 176.826 176.117 0.001 0.000 1.007 31 I CA 0.271 61.563 61.300 -0.013 0.000 1.167 31 I CB 0.731 38.721 38.000 -0.018 0.000 1.320 31 I HN 0.834 nan 8.210 nan 0.000 0.458 32 G N 6.938 115.743 108.800 0.008 0.000 2.293 32 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.282 32 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.282 32 G C -1.335 173.579 174.900 0.023 0.000 1.299 32 G CA -0.842 44.268 45.100 0.016 0.000 1.018 32 G HN 0.480 nan 8.290 nan 0.000 0.478 33 N N 0.048 118.764 118.700 0.026 0.000 2.416 33 N HA 0.451 5.191 4.740 -0.000 0.000 0.276 33 N C -0.161 175.367 175.510 0.031 0.000 1.261 33 N CA -0.331 52.736 53.050 0.028 0.000 0.790 33 N CB 1.665 40.166 38.487 0.023 0.000 1.554 33 N HN 0.839 nan 8.380 nan 0.000 0.481 34 N N -0.131 118.588 118.700 0.031 0.000 2.727 34 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 34 N C -1.166 174.365 175.510 0.035 0.000 1.048 34 N CA 0.619 53.688 53.050 0.030 0.000 0.714 34 N CB -0.833 37.669 38.487 0.024 0.000 0.959 34 N HN 0.458 nan 8.380 nan 0.000 0.544 35 N N 0.083 118.810 118.700 0.044 0.000 2.466 35 N HA 0.506 5.246 4.740 -0.000 0.000 0.294 35 N C -0.391 175.156 175.510 0.061 0.000 1.129 35 N CA -0.357 52.724 53.050 0.052 0.000 0.931 35 N CB 1.628 40.148 38.487 0.055 0.000 1.193 35 N HN 0.248 nan 8.380 nan 0.000 0.500 36 S N -0.680 115.062 115.700 0.070 0.000 2.557 36 S HA 0.572 5.042 4.470 -0.000 0.000 0.291 36 S C -0.689 173.978 174.600 0.111 0.000 1.116 36 S CA -0.754 57.498 58.200 0.086 0.000 0.992 36 S CB 1.226 64.473 63.200 0.079 0.000 1.028 36 S HN 0.182 nan 8.310 nan 0.000 0.484 37 V N 3.815 123.797 119.914 0.112 0.000 2.459 37 V HA 0.562 4.681 4.120 -0.000 0.000 0.295 37 V C -1.384 174.811 176.094 0.168 0.000 1.029 37 V CA -0.624 61.744 62.300 0.114 0.000 0.874 37 V CB 1.291 33.146 31.823 0.054 0.000 0.985 37 V HN 0.933 nan 8.190 nan 0.000 0.438 38 Y N 5.876 126.194 120.300 0.031 0.000 2.346 38 Y HA 0.780 5.330 4.550 -0.000 0.000 0.332 38 Y C -0.781 175.059 175.900 -0.099 0.000 0.985 38 Y CA -0.671 57.433 58.100 0.007 0.000 1.112 38 Y CB 1.302 39.840 38.460 0.131 0.000 1.170 38 Y HN 0.571 nan 8.280 nan 0.000 0.447 39 I N 3.921 124.108 120.570 -0.638 0.000 3.322 39 I HA 0.827 4.997 4.170 -0.000 0.000 0.313 39 I C 0.367 176.079 176.117 -0.675 0.000 1.129 39 I CA -0.865 60.090 61.300 -0.575 0.000 0.963 39 I CB 2.294 40.117 38.000 -0.295 0.000 1.273 39 I HN 0.851 nan 8.210 nan 0.000 0.473 40 G N 2.092 110.638 108.800 -0.423 0.000 2.814 40 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.677 40 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.677 40 G C -1.229 173.483 174.900 -0.312 0.000 1.429 40 G CA -0.670 44.249 45.100 -0.302 0.000 0.868 40 G HN 0.823 nan 8.290 nan 0.000 0.553 41 N N -0.191 118.415 118.700 -0.156 0.000 2.482 41 N HA 0.567 5.306 4.740 -0.000 0.000 0.279 41 N C 0.511 175.973 175.510 -0.080 0.000 1.182 41 N CA -0.365 52.621 53.050 -0.106 0.000 0.969 41 N CB 0.450 38.903 38.487 -0.056 0.000 1.201 41 N HN 1.020 nan 8.380 nan 0.000 0.523 42 N N -2.527 116.135 118.700 -0.064 0.000 2.735 42 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 42 N C -1.200 174.277 175.510 -0.056 0.000 1.083 42 N CA 0.253 53.275 53.050 -0.048 0.000 0.703 42 N CB -1.260 37.209 38.487 -0.031 0.000 1.005 42 N HN 0.446 nan 8.380 nan 0.000 0.550 43 C N 0.696 119.950 119.300 -0.077 0.000 2.370 43 C HA 0.404 4.864 4.460 -0.000 0.000 0.354 43 C C 0.699 175.654 174.990 -0.058 0.000 1.218 43 C CA -0.526 58.446 59.018 -0.078 0.000 2.154 43 C CB 1.248 28.918 27.740 -0.118 0.000 2.391 43 C HN 0.187 nan 8.230 nan 0.000 0.540 44 K N 3.167 123.542 120.400 -0.043 0.000 2.521 44 K HA 0.542 4.861 4.320 -0.000 0.000 0.248 44 K C -1.061 175.525 176.600 -0.023 0.000 0.978 44 K CA 0.045 56.315 56.287 -0.029 0.000 0.947 44 K CB 0.833 33.323 32.500 -0.016 0.000 1.165 44 K HN 0.574 nan 8.250 nan 0.000 0.445 45 I N 4.137 124.692 120.570 -0.026 0.000 2.460 45 I HA 0.249 4.419 4.170 -0.000 0.000 0.277 45 I C -0.583 175.531 176.117 -0.004 0.000 1.057 45 I CA -0.912 60.378 61.300 -0.016 0.000 1.179 45 I CB 1.134 39.115 38.000 -0.031 0.000 1.329 45 I HN 0.171 nan 8.210 nan 0.000 0.478 46 V N 3.339 123.257 119.914 0.008 0.000 2.715 46 V HA 0.312 4.432 4.120 -0.000 0.000 0.310 46 V C 0.905 177.008 176.094 0.016 0.000 1.054 46 V CA -0.549 61.757 62.300 0.010 0.000 0.928 46 V CB 1.870 33.700 31.823 0.011 0.000 1.007 46 V HN 0.846 nan 8.190 nan 0.000 0.437 47 S N 1.778 117.484 115.700 0.011 0.000 3.462 47 S HA -0.162 4.308 4.470 -0.000 0.000 0.370 47 S C 0.449 175.055 174.600 0.010 0.000 1.028 47 S CA 1.039 59.244 58.200 0.008 0.000 1.119 47 S CB -0.857 62.346 63.200 0.006 0.000 0.906 47 S HN 0.829 nan 8.310 nan 0.000 0.471 48 S N 1.121 116.829 115.700 0.015 0.000 2.704 48 S HA 0.637 5.106 4.470 -0.000 0.000 0.305 48 S C 0.013 174.622 174.600 0.016 0.000 1.107 48 S CA -0.847 57.364 58.200 0.018 0.000 0.993 48 S CB 1.274 64.491 63.200 0.028 0.000 1.110 48 S HN 0.439 nan 8.310 nan 0.000 0.534 49 N N 1.788 120.497 118.700 0.015 0.000 2.576 49 N HA 0.396 5.136 4.740 -0.000 0.000 0.269 49 N C -1.713 173.807 175.510 0.016 0.000 1.058 49 N CA -0.184 52.873 53.050 0.013 0.000 0.860 49 N CB 0.462 38.951 38.487 0.004 0.000 1.249 49 N HN 0.541 nan 8.380 nan 0.000 0.525 50 I N 2.396 122.979 120.570 0.022 0.000 2.406 50 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 50 I C 0.174 176.300 176.117 0.016 0.000 0.999 50 I CA -0.746 60.568 61.300 0.023 0.000 1.124 50 I CB 1.996 40.015 38.000 0.033 0.000 1.289 50 I HN 0.205 nan 8.210 nan 0.000 0.441 51 R N 6.395 126.892 120.500 -0.005 0.000 2.476 51 R HA 0.627 4.966 4.340 -0.000 0.000 0.305 51 R C -2.035 174.232 176.300 -0.055 0.000 0.965 51 R CA -0.714 55.368 56.100 -0.029 0.000 0.867 51 R CB 1.384 31.655 30.300 -0.048 0.000 1.176 51 R HN 0.452 nan 8.270 nan 0.000 0.447 52 L N 4.214 125.414 121.223 -0.037 0.000 2.325 52 L HA 0.486 4.826 4.340 -0.000 0.000 0.281 52 L C -0.536 176.301 176.870 -0.054 0.000 1.004 52 L CA -0.196 54.617 54.840 -0.044 0.000 0.823 52 L CB 1.671 43.735 42.059 0.008 0.000 1.236 52 L HN 0.511 nan 8.230 nan 0.000 0.415 53 K N 2.477 122.820 120.400 -0.096 0.000 2.579 53 K HA 0.766 5.085 4.320 -0.000 0.000 0.250 53 K C -0.246 176.347 176.600 -0.011 0.000 0.952 53 K CA -0.066 56.187 56.287 -0.057 0.000 0.857 53 K CB 1.280 33.734 32.500 -0.076 0.000 1.123 53 K HN 0.756 nan 8.250 nan 0.000 0.433 54 G N 2.287 111.095 108.800 0.013 0.000 2.278 54 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.265 54 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.265 54 G C -1.781 173.138 174.900 0.031 0.000 1.329 54 G CA -0.956 44.164 45.100 0.034 0.000 1.017 54 G HN 0.521 nan 8.290 nan 0.000 0.472 55 N N 0.519 119.240 118.700 0.035 0.000 2.335 55 N HA 0.525 5.265 4.740 -0.000 0.000 0.304 55 N C 0.167 175.698 175.510 0.034 0.000 1.135 55 N CA -0.151 52.918 53.050 0.032 0.000 0.817 55 N CB 1.219 39.723 38.487 0.028 0.000 1.294 55 N HN 0.807 nan 8.380 nan 0.000 0.497 56 N N -0.652 118.067 118.700 0.032 0.000 2.735 56 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 56 N C -0.955 174.576 175.510 0.035 0.000 1.083 56 N CA 0.321 53.389 53.050 0.030 0.000 0.703 56 N CB -1.297 37.205 38.487 0.025 0.000 1.005 56 N HN 0.503 nan 8.380 nan 0.000 0.550 57 I N 0.481 121.076 120.570 0.041 0.000 2.440 57 I HA 0.269 4.439 4.170 -0.000 0.000 0.294 57 I C 0.784 176.934 176.117 0.055 0.000 0.995 57 I CA -0.383 60.945 61.300 0.047 0.000 1.306 57 I CB 1.264 39.290 38.000 0.043 0.000 1.407 57 I HN 0.075 nan 8.210 nan 0.000 0.501 58 T N 4.303 118.894 114.554 0.063 0.000 2.809 58 T HA 0.606 4.956 4.350 -0.000 0.000 0.284 58 T C -0.808 173.959 174.700 0.113 0.000 0.992 58 T CA -0.709 61.441 62.100 0.084 0.000 0.957 58 T CB 1.502 70.410 68.868 0.066 0.000 0.942 58 T HN 0.322 nan 8.240 nan 0.000 0.439 59 L N 4.185 125.491 121.223 0.138 0.000 2.298 59 L HA 0.801 5.141 4.340 -0.000 0.000 0.284 59 L C -1.620 175.396 176.870 0.243 0.000 1.013 59 L CA -1.129 53.803 54.840 0.152 0.000 0.824 59 L CB 0.963 43.082 42.059 0.100 0.000 1.221 59 L HN 0.796 nan 8.230 nan 0.000 0.418 60 F N 6.641 126.648 119.950 0.095 0.000 2.496 60 F HA 0.660 5.187 4.527 -0.000 0.000 0.341 60 F C -1.224 174.649 175.800 0.121 0.000 1.134 60 F CA -0.661 57.430 58.000 0.151 0.000 0.968 60 F CB 1.021 40.094 39.000 0.123 0.000 1.205 60 F HN 0.346 nan 8.300 nan 0.000 0.436 61 I N 6.514 126.804 120.570 -0.466 0.000 2.382 61 I HA 0.523 4.692 4.170 -0.000 0.000 0.285 61 I C 0.296 176.008 176.117 -0.675 0.000 1.007 61 I CA -0.664 60.370 61.300 -0.443 0.000 1.142 61 I CB 1.419 39.278 38.000 -0.236 0.000 1.289 61 I HN 0.778 nan 8.210 nan 0.000 0.453 62 A N 5.456 127.918 122.820 -0.597 0.000 2.251 62 A HA 0.278 4.598 4.320 -0.000 0.000 0.278 62 A C -0.022 177.445 177.584 -0.195 0.000 1.206 62 A CA -0.453 51.361 52.037 -0.373 0.000 0.822 62 A CB 0.234 19.191 19.000 -0.072 0.000 1.187 62 A HN 0.647 nan 8.150 nan 0.000 0.504 63 D N 0.431 120.781 120.400 -0.084 0.000 2.378 63 D HA 0.166 4.806 4.640 -0.000 0.000 0.238 63 D C -0.305 175.965 176.300 -0.051 0.000 1.180 63 D CA 0.929 54.890 54.000 -0.065 0.000 0.895 63 D CB 0.179 40.971 40.800 -0.013 0.000 1.192 63 D HN 0.474 nan 8.370 nan 0.000 0.438 64 D N -0.671 119.700 120.400 -0.048 0.000 2.772 64 D HA -0.155 4.484 4.640 -0.000 0.000 0.233 64 D C -0.706 175.577 176.300 -0.028 0.000 1.143 64 D CA 0.423 54.406 54.000 -0.028 0.000 0.700 64 D CB -1.200 39.596 40.800 -0.007 0.000 1.076 64 D HN 0.024 nan 8.370 nan 0.000 0.430 65 V N 0.690 120.574 119.914 -0.050 0.000 2.394 65 V HA 0.253 4.373 4.120 -0.000 0.000 0.282 65 V C 0.557 176.627 176.094 -0.039 0.000 1.031 65 V CA -0.355 61.918 62.300 -0.045 0.000 0.881 65 V CB 2.055 33.838 31.823 -0.068 0.000 0.982 65 V HN -0.021 nan 8.190 nan 0.000 0.451 66 E N 5.404 125.590 120.200 -0.023 0.000 2.145 66 E HA 0.581 4.931 4.350 -0.000 0.000 0.262 66 E C -1.170 175.429 176.600 -0.002 0.000 0.883 66 E CA -0.336 56.056 56.400 -0.015 0.000 0.748 66 E CB 2.125 31.819 29.700 -0.010 0.000 1.140 66 E HN 0.541 nan 8.360 nan 0.000 0.417 67 I N 3.339 123.914 120.570 0.008 0.000 2.465 67 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 67 I C -0.485 175.663 176.117 0.051 0.000 1.014 67 I CA -0.676 60.648 61.300 0.039 0.000 1.093 67 I CB 1.804 39.827 38.000 0.040 0.000 1.267 67 I HN 0.390 nan 8.210 nan 0.000 0.431 68 M N 5.281 124.931 119.600 0.085 0.000 2.151 68 M HA 0.490 4.970 4.480 -0.000 0.000 0.290 68 M C 0.260 176.617 176.300 0.095 0.000 0.965 68 M CA -0.044 55.305 55.300 0.082 0.000 0.930 68 M CB 1.653 34.307 32.600 0.092 0.000 1.560 68 M HN 0.833 nan 8.290 nan 0.000 0.438 69 G N 3.664 112.495 108.800 0.053 0.000 2.182 69 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.248 69 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.248 69 G C -0.811 174.097 174.900 0.013 0.000 1.042 69 G CA 0.240 45.353 45.100 0.021 0.000 0.775 69 G HN 0.730 nan 8.290 nan 0.000 0.501 70 L N 0.496 121.750 121.223 0.052 0.000 2.349 70 L HA 0.693 5.033 4.340 -0.000 0.000 0.275 70 L C 0.233 177.121 176.870 0.029 0.000 1.115 70 L CA -0.546 54.335 54.840 0.068 0.000 0.820 70 L CB 1.643 43.781 42.059 0.131 0.000 1.135 70 L HN 0.108 nan 8.230 nan 0.000 0.445 71 V N 5.326 125.247 119.914 0.010 0.000 2.384 71 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 71 V C -0.405 175.708 176.094 0.030 0.000 1.020 71 V CA -0.480 61.825 62.300 0.009 0.000 0.850 71 V CB 1.176 32.991 31.823 -0.013 0.000 0.987 71 V HN 0.947 nan 8.190 nan 0.000 0.436 72 C N 4.718 124.036 119.300 0.030 0.000 2.446 72 C HA 0.756 5.216 4.460 -0.000 0.000 0.329 72 C C -0.013 174.985 174.990 0.013 0.000 1.166 72 C CA -0.256 58.785 59.018 0.038 0.000 1.341 72 C CB 0.991 28.760 27.740 0.049 0.000 1.970 72 C HN 0.876 nan 8.230 nan 0.000 0.452 73 S N 5.976 121.682 115.700 0.011 0.000 2.552 73 S HA 0.798 5.268 4.470 -0.000 0.000 0.314 73 S C -1.166 173.400 174.600 -0.058 0.000 1.099 73 S CA -0.456 57.717 58.200 -0.046 0.000 1.070 73 S CB 0.435 63.620 63.200 -0.025 0.000 0.998 73 S HN 0.746 nan 8.310 nan 0.000 0.474 74 L N 5.110 126.252 121.223 -0.135 0.000 2.356 74 L HA 0.585 4.925 4.340 -0.000 0.000 0.277 74 L C -0.397 176.339 176.870 -0.224 0.000 0.996 74 L CA -0.877 53.916 54.840 -0.079 0.000 0.822 74 L CB 1.699 43.755 42.059 -0.005 0.000 1.256 74 L HN 0.698 nan 8.230 nan 0.000 0.413 75 H N 0.007 119.089 119.070 0.020 0.000 2.530 75 H HA 0.360 4.916 4.556 -0.000 0.000 0.342 75 H C 0.029 175.369 175.328 0.020 0.000 1.312 75 H CA -0.514 55.544 56.048 0.016 0.000 1.376 75 H CB 0.950 30.716 29.762 0.007 0.000 1.692 75 H HN 0.470 nan 8.280 nan 0.000 0.622 76 S N 1.289 117.081 115.700 0.152 0.000 2.558 76 S HA -0.071 4.399 4.470 -0.000 0.000 0.293 76 S C -0.085 174.559 174.600 0.073 0.000 1.292 76 S CA 0.466 58.717 58.200 0.086 0.000 1.063 76 S CB -0.264 62.979 63.200 0.071 0.000 0.831 76 S HN 0.763 nan 8.310 nan 0.000 0.499 77 D N -0.291 120.141 120.400 0.054 0.000 3.012 77 D HA -0.162 4.477 4.640 -0.000 0.000 0.222 77 D C -0.146 176.182 176.300 0.047 0.000 1.167 77 D CA 0.642 54.668 54.000 0.043 0.000 0.854 77 D CB -2.008 38.813 40.800 0.036 0.000 1.107 77 D HN 0.407 nan 8.370 nan 0.000 0.421 78 C N 0.683 120.018 119.300 0.059 0.000 2.335 78 C HA 0.744 5.204 4.460 -0.000 0.000 0.363 78 C C 0.747 175.770 174.990 0.056 0.000 1.198 78 C CA -0.281 58.774 59.018 0.061 0.000 2.279 78 C CB 1.732 29.521 27.740 0.081 0.000 2.334 78 C HN 0.460 nan 8.230 nan 0.000 0.559 79 S N 1.063 116.797 115.700 0.057 0.000 2.546 79 S HA 0.677 5.147 4.470 -0.000 0.000 0.272 79 S C -1.358 173.287 174.600 0.075 0.000 1.140 79 S CA -0.606 57.633 58.200 0.065 0.000 0.920 79 S CB 1.278 64.510 63.200 0.053 0.000 1.083 79 S HN 0.616 nan 8.310 nan 0.000 0.476 80 L N 2.272 123.551 121.223 0.094 0.000 2.313 80 L HA 0.583 4.923 4.340 -0.000 0.000 0.283 80 L C -0.859 176.100 176.870 0.148 0.000 1.013 80 L CA -0.112 54.787 54.840 0.099 0.000 0.816 80 L CB 1.340 43.450 42.059 0.085 0.000 1.236 80 L HN 0.876 nan 8.230 nan 0.000 0.419 81 Q N 6.477 126.369 119.800 0.153 0.000 2.327 81 Q HA 0.585 4.924 4.340 -0.000 0.000 0.270 81 Q C -1.271 174.845 176.000 0.194 0.000 1.022 81 Q CA -0.353 55.600 55.803 0.250 0.000 0.773 81 Q CB 2.557 31.416 28.738 0.200 0.000 1.251 81 Q HN 0.611 nan 8.270 nan 0.000 0.457 82 I N 2.644 123.327 120.570 0.188 0.000 2.410 82 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 82 I C -0.054 176.120 176.117 0.096 0.000 1.009 82 I CA -0.869 60.486 61.300 0.090 0.000 1.111 82 I CB 1.489 39.499 38.000 0.016 0.000 1.262 82 I HN 0.391 nan 8.210 nan 0.000 0.443 83 Q N 3.413 123.285 119.800 0.119 0.000 2.318 83 Q HA 0.522 4.862 4.340 -0.000 0.000 0.222 83 Q C 0.108 176.151 176.000 0.071 0.000 1.003 83 Q CA -0.517 55.367 55.803 0.136 0.000 0.936 83 Q CB 1.337 30.162 28.738 0.144 0.000 1.204 83 Q HN 0.735 nan 8.270 nan 0.000 0.524 84 A N 1.206 124.071 122.820 0.075 0.000 2.483 84 A HA 0.172 4.491 4.320 -0.000 0.000 0.238 84 A C 0.433 178.044 177.584 0.045 0.000 1.070 84 A CA 0.211 52.272 52.037 0.040 0.000 0.770 84 A CB 0.121 19.150 19.000 0.048 0.000 1.008 84 A HN 0.730 nan 8.150 nan 0.000 0.497 85 K N -0.640 119.776 120.400 0.027 0.000 3.548 85 K HA -0.124 4.196 4.320 -0.000 0.000 0.296 85 K C 0.178 176.805 176.600 0.046 0.000 1.324 85 K CA 1.358 57.667 56.287 0.038 0.000 0.976 85 K CB -2.458 30.076 32.500 0.057 0.000 1.294 85 K HN 0.777 nan 8.250 nan 0.000 0.464 86 T N 2.754 117.330 114.554 0.036 0.000 2.901 86 T HA 0.231 4.581 4.350 -0.000 0.000 0.301 86 T C 0.556 175.256 174.700 -0.001 0.000 1.012 86 T CA 0.601 62.718 62.100 0.028 0.000 1.135 86 T CB 1.024 69.901 68.868 0.016 0.000 0.936 86 T HN 0.318 nan 8.240 nan 0.000 0.539 87 T N 1.419 115.965 114.554 -0.012 0.000 2.856 87 T HA 0.793 5.143 4.350 -0.000 0.000 0.283 87 T C -0.562 174.104 174.700 -0.057 0.000 1.008 87 T CA -1.054 61.028 62.100 -0.031 0.000 0.997 87 T CB 1.133 69.979 68.868 -0.037 0.000 0.992 87 T HN 0.487 nan 8.240 nan 0.000 0.454 88 M N 1.919 121.501 119.600 -0.030 0.000 2.322 88 M HA 0.536 5.016 4.480 -0.000 0.000 0.286 88 M C 0.494 176.864 176.300 0.116 0.000 1.111 88 M CA -0.762 54.540 55.300 0.003 0.000 0.941 88 M CB 2.603 35.183 32.600 -0.033 0.000 1.671 88 M HN 0.993 nan 8.290 nan 0.000 0.470 89 G N 1.596 110.504 108.800 0.180 0.000 2.582 89 G HA2 0.338 4.298 3.960 -0.000 0.000 0.232 89 G HA3 0.338 4.298 3.960 -0.000 0.000 0.232 89 G C -0.393 174.721 174.900 0.357 0.000 1.458 89 G CA -0.763 44.450 45.100 0.188 0.000 1.062 89 G HN 0.798 nan 8.290 nan 0.000 0.566 90 N N -0.130 118.831 118.700 0.436 0.000 2.458 90 N HA 0.438 5.177 4.740 -0.000 0.000 0.258 90 N C 0.265 175.513 175.510 -0.437 0.000 1.219 90 N CA 0.725 53.787 53.050 0.020 0.000 0.902 90 N CB 0.716 39.149 38.487 -0.090 0.000 1.076 90 N HN 0.799 nan 8.380 nan 0.000 0.455 91 G N 0.935 109.367 108.800 -0.613 0.000 2.321 91 G HA2 0.213 4.173 3.960 -0.000 0.000 0.296 91 G HA3 0.213 4.173 3.960 -0.000 0.000 0.296 91 G C -1.961 172.653 174.900 -0.477 0.000 1.287 91 G CA -0.737 43.698 45.100 -1.108 0.000 0.846 91 G HN 0.497 nan 8.290 nan 0.000 0.508 92 E N -0.768 119.267 120.200 -0.275 0.000 2.292 92 E HA 0.615 4.965 4.350 -0.000 0.000 0.272 92 E C -1.199 175.480 176.600 0.132 0.000 0.881 92 E CA -0.634 55.758 56.400 -0.012 0.000 0.754 92 E CB 2.967 32.646 29.700 -0.036 0.000 1.201 92 E HN 0.414 nan 8.360 nan 0.000 0.425 93 I N 1.769 122.415 120.570 0.128 0.000 2.499 93 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 93 I C -0.779 175.388 176.117 0.083 0.000 1.048 93 I CA -0.505 60.867 61.300 0.120 0.000 1.062 93 I CB 2.318 40.395 38.000 0.128 0.000 1.238 93 I HN 0.392 nan 8.210 nan 0.000 0.426 94 T N 6.952 121.552 114.554 0.077 0.000 2.812 94 T HA 0.653 5.003 4.350 -0.000 0.000 0.282 94 T C -0.384 174.368 174.700 0.088 0.000 0.990 94 T CA -0.371 61.779 62.100 0.084 0.000 0.960 94 T CB 1.267 70.181 68.868 0.076 0.000 0.948 94 T HN 0.264 nan 8.240 nan 0.000 0.438 95 I N 2.284 122.926 120.570 0.120 0.000 2.498 95 I HA 0.838 5.007 4.170 -0.000 0.000 0.290 95 I C 0.011 176.234 176.117 0.178 0.000 1.032 95 I CA -1.005 60.363 61.300 0.113 0.000 1.073 95 I CB 1.797 39.852 38.000 0.093 0.000 1.251 95 I HN 0.754 nan 8.210 nan 0.000 0.426 96 A N 3.717 126.588 122.820 0.084 0.000 2.534 96 A HA 0.668 4.988 4.320 -0.000 0.000 0.300 96 A C -0.309 177.275 177.584 -0.000 0.000 1.223 96 A CA -0.510 51.540 52.037 0.021 0.000 0.666 96 A CB 1.030 19.913 19.000 -0.194 0.000 1.316 96 A HN 0.789 nan 8.150 nan 0.000 0.468 97 E N -0.044 120.138 120.200 -0.031 0.000 2.586 97 E HA -0.215 4.135 4.350 -0.000 0.000 0.259 97 E C -0.651 175.962 176.600 0.021 0.000 1.107 97 E CA 0.836 57.234 56.400 -0.004 0.000 0.754 97 E CB -1.682 28.020 29.700 0.003 0.000 1.335 97 E HN 0.631 nan 8.360 nan 0.000 0.411 98 K N -2.278 118.141 120.400 0.033 0.000 3.077 98 K HA -0.231 4.089 4.320 -0.000 0.000 0.264 98 K C 0.386 177.006 176.600 0.032 0.000 1.008 98 K CA 0.794 57.103 56.287 0.036 0.000 0.740 98 K CB -1.577 30.940 32.500 0.028 0.000 1.273 98 K HN 0.470 nan 8.250 nan 0.000 0.477 99 G N 0.350 109.173 108.800 0.037 0.000 2.938 99 G HA2 0.644 4.604 3.960 -0.000 0.000 0.258 99 G HA3 0.644 4.604 3.960 -0.000 0.000 0.258 99 G C -0.985 173.939 174.900 0.039 0.000 1.356 99 G CA -0.647 44.473 45.100 0.034 0.000 1.052 99 G HN 0.047 nan 8.290 nan 0.000 0.550 100 K N -0.523 119.899 120.400 0.037 0.000 2.464 100 K HA 0.537 4.857 4.320 -0.000 0.000 0.253 100 K C -1.326 175.300 176.600 0.043 0.000 0.933 100 K CA -0.545 55.766 56.287 0.040 0.000 0.801 100 K CB 2.502 35.021 32.500 0.032 0.000 1.271 100 K HN 0.315 nan 8.250 nan 0.000 0.430 101 I N 2.142 122.742 120.570 0.049 0.000 2.465 101 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 101 I C -0.354 175.796 176.117 0.055 0.000 1.014 101 I CA -0.727 60.602 61.300 0.048 0.000 1.093 101 I CB 2.073 40.101 38.000 0.048 0.000 1.267 101 I HN 0.578 nan 8.210 nan 0.000 0.431 102 S N 6.703 122.433 115.700 0.051 0.000 2.521 102 S HA 0.764 5.234 4.470 -0.000 0.000 0.295 102 S C -0.856 173.777 174.600 0.055 0.000 1.098 102 S CA -0.732 57.506 58.200 0.063 0.000 0.999 102 S CB 1.987 65.223 63.200 0.060 0.000 1.034 102 S HN 0.480 nan 8.310 nan 0.000 0.483 103 I N 2.703 123.310 120.570 0.061 0.000 2.418 103 I HA 0.497 4.666 4.170 -0.000 0.000 0.287 103 I C 1.068 177.229 176.117 0.072 0.000 1.008 103 I CA -0.765 60.562 61.300 0.046 0.000 1.104 103 I CB 1.725 39.730 38.000 0.008 0.000 1.264 103 I HN 0.935 nan 8.210 nan 0.000 0.438 104 G N 5.328 114.177 108.800 0.081 0.000 2.570 104 G HA2 0.241 4.201 3.960 -0.000 0.000 0.276 104 G HA3 0.241 4.201 3.960 -0.000 0.000 0.276 104 G C -0.208 174.760 174.900 0.112 0.000 1.346 104 G CA -0.613 44.548 45.100 0.103 0.000 1.034 104 G HN 0.552 nan 8.290 nan 0.000 0.512 105 K N -0.218 120.257 120.400 0.126 0.000 2.326 105 K HA 0.197 4.517 4.320 -0.000 0.000 0.275 105 K C -0.065 176.635 176.600 0.168 0.000 1.018 105 K CA 0.320 56.683 56.287 0.127 0.000 0.962 105 K CB 0.693 33.260 32.500 0.111 0.000 0.953 105 K HN 0.565 nan 8.250 nan 0.000 0.475 106 D N 0.782 121.270 120.400 0.148 0.000 2.723 106 D HA -0.173 4.467 4.640 -0.000 0.000 0.236 106 D C -0.950 175.496 176.300 0.245 0.000 1.138 106 D CA 0.355 54.467 54.000 0.188 0.000 0.676 106 D CB -1.227 39.715 40.800 0.236 0.000 1.069 106 D HN 0.460 nan 8.370 nan 0.000 0.430 107 C N 0.393 119.800 119.300 0.178 0.000 2.520 107 C HA 0.668 5.128 4.460 -0.000 0.000 0.376 107 C C 0.963 176.010 174.990 0.094 0.000 1.268 107 C CA -0.642 58.477 59.018 0.168 0.000 2.414 107 C CB 0.971 28.754 27.740 0.072 0.000 2.521 107 C HN 0.571 nan 8.230 nan 0.000 0.618 108 M N 2.670 122.254 119.600 -0.027 0.000 2.035 108 M HA 0.467 4.946 4.480 -0.000 0.000 0.286 108 M C -1.817 174.383 176.300 -0.166 0.000 0.907 108 M CA -0.384 54.804 55.300 -0.187 0.000 0.935 108 M CB 0.377 32.685 32.600 -0.487 0.000 1.557 108 M HN 0.463 nan 8.290 nan 0.000 0.426 109 L N 4.259 125.403 121.223 -0.133 0.000 2.277 109 L HA 0.653 4.993 4.340 -0.000 0.000 0.284 109 L C 0.271 177.139 176.870 -0.003 0.000 1.028 109 L CA -0.012 54.761 54.840 -0.112 0.000 0.835 109 L CB 1.287 43.128 42.059 -0.363 0.000 1.215 109 L HN 0.727 nan 8.230 nan 0.000 0.425 110 A N 2.587 125.437 122.820 0.050 0.000 2.346 110 A HA 0.358 4.677 4.320 -0.000 0.000 0.252 110 A C 0.114 177.765 177.584 0.112 0.000 1.089 110 A CA -0.427 51.613 52.037 0.006 0.000 0.797 110 A CB 0.001 19.033 19.000 0.054 0.000 1.047 110 A HN 0.642 nan 8.150 nan 0.000 0.494 111 H N -0.410 118.712 119.070 0.087 0.000 3.092 111 H HA 0.178 4.734 4.556 -0.000 0.000 0.332 111 H C 1.528 176.822 175.328 -0.056 0.000 1.029 111 H CA 1.794 57.844 56.048 0.004 0.000 1.376 111 H CB 0.177 29.928 29.762 -0.019 0.000 1.329 111 H HN 1.403 nan 8.280 nan 0.000 0.598 112 G N 2.189 110.960 108.800 -0.047 0.000 2.176 112 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.232 112 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.232 112 G C 0.069 174.881 174.900 -0.146 0.000 0.986 112 G CA 0.141 45.163 45.100 -0.130 0.000 0.643 112 G HN 0.812 nan 8.290 nan 0.000 0.522 113 Y N 0.136 120.419 120.300 -0.029 0.000 2.480 113 Y HA 0.700 5.250 4.550 -0.000 0.000 0.338 113 Y C 0.369 176.249 175.900 -0.034 0.000 1.220 113 Y CA -0.471 57.602 58.100 -0.044 0.000 1.430 113 Y CB 0.855 39.295 38.460 -0.033 0.000 1.311 113 Y HN 0.210 nan 8.280 nan 0.000 0.575 114 E N 3.987 124.265 120.200 0.131 0.000 2.265 114 E HA 0.511 4.861 4.350 -0.000 0.000 0.262 114 E C -1.771 174.888 176.600 0.099 0.000 0.889 114 E CA -0.603 55.840 56.400 0.072 0.000 0.789 114 E CB 1.145 30.842 29.700 -0.005 0.000 1.221 114 E HN 0.805 nan 8.360 nan 0.000 0.414 115 I N 4.674 125.320 120.570 0.127 0.000 2.498 115 I HA 0.546 4.716 4.170 -0.000 0.000 0.290 115 I C -0.460 175.693 176.117 0.060 0.000 1.032 115 I CA -0.798 60.550 61.300 0.080 0.000 1.073 115 I CB 1.783 39.833 38.000 0.083 0.000 1.251 115 I HN 0.455 nan 8.210 nan 0.000 0.426 116 R N 3.789 124.310 120.500 0.035 0.000 2.643 116 R HA 0.391 4.730 4.340 -0.000 0.000 0.269 116 R C -0.920 175.395 176.300 0.026 0.000 1.037 116 R CA -0.852 55.268 56.100 0.033 0.000 0.894 116 R CB 1.026 31.341 30.300 0.024 0.000 1.238 116 R HN 0.594 nan 8.270 nan 0.000 0.459 117 N N 0.723 119.441 118.700 0.029 0.000 2.230 117 N HA 0.023 4.763 4.740 -0.000 0.000 0.202 117 N C -0.803 174.717 175.510 0.017 0.000 1.119 117 N CA -0.080 52.986 53.050 0.027 0.000 0.851 117 N CB 1.142 39.649 38.487 0.033 0.000 0.990 117 N HN 0.619 nan 8.380 nan 0.000 0.497 118 T N -1.009 113.549 114.554 0.006 0.000 2.894 118 T HA 0.256 4.605 4.350 -0.000 0.000 0.309 118 T C -0.944 173.741 174.700 -0.024 0.000 1.208 118 T CA -0.499 61.590 62.100 -0.018 0.000 1.016 118 T CB 1.517 70.358 68.868 -0.045 0.000 1.192 118 T HN -0.152 nan 8.240 nan 0.000 0.491 119 D N 2.678 123.055 120.400 -0.037 0.000 2.354 119 D HA 0.112 4.751 4.640 -0.000 0.000 0.209 119 D C 1.304 177.567 176.300 -0.062 0.000 1.015 119 D CA 0.229 54.220 54.000 -0.016 0.000 0.867 119 D CB 0.218 41.019 40.800 0.003 0.000 0.933 119 D HN 0.517 nan 8.370 nan 0.000 0.520 120 M N -0.210 119.279 119.600 -0.184 0.000 2.920 120 M HA -0.207 4.272 4.480 -0.000 0.000 0.186 120 M C -0.641 175.147 176.300 -0.853 0.000 0.634 120 M CA 1.349 56.385 55.300 -0.440 0.000 0.709 120 M CB -1.691 30.665 32.600 -0.407 0.000 2.552 120 M HN 0.235 nan 8.290 nan 0.000 0.289 121 H N -1.216 117.813 119.070 -0.069 0.000 3.012 121 H HA 0.563 5.119 4.556 -0.000 0.000 0.367 121 H C -2.452 172.796 175.328 -0.133 0.000 1.211 121 H CA -1.335 54.666 56.048 -0.077 0.000 1.139 121 H CB 1.912 31.647 29.762 -0.046 0.000 1.838 121 H HN -0.025 nan 8.280 nan 0.000 0.550 122 P HA 0.337 nan 4.420 nan 0.000 0.284 122 P C -0.296 176.786 177.300 -0.363 0.000 1.253 122 P CA -0.261 62.633 63.100 -0.343 0.000 0.800 122 P CB 1.372 32.759 31.700 -0.522 0.000 0.961 123 I N 3.418 123.737 120.570 -0.418 0.000 2.406 123 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 123 I C -0.286 175.599 176.117 -0.387 0.000 0.999 123 I CA -0.923 60.208 61.300 -0.282 0.000 1.124 123 I CB 1.141 39.066 38.000 -0.124 0.000 1.289 123 I HN 0.293 nan 8.210 nan 0.000 0.441 124 Y N 3.155 123.441 120.300 -0.024 0.000 2.487 124 Y HA 0.368 4.918 4.550 -0.000 0.000 0.337 124 Y C 0.652 176.546 175.900 -0.011 0.000 1.076 124 Y CA -0.798 57.289 58.100 -0.021 0.000 1.115 124 Y CB 1.766 40.217 38.460 -0.016 0.000 1.235 124 Y HN 0.437 nan 8.280 nan 0.000 0.468 125 S N 1.767 117.559 115.700 0.154 0.000 2.523 125 S HA 0.127 4.597 4.470 -0.000 0.000 0.275 125 S C 0.771 175.421 174.600 0.082 0.000 1.281 125 S CA -0.595 57.658 58.200 0.089 0.000 1.050 125 S CB 0.326 63.563 63.200 0.062 0.000 0.937 125 S HN 0.669 nan 8.310 nan 0.000 0.492 126 L N 4.743 125.999 121.223 0.056 0.000 2.362 126 L HA 0.077 4.417 4.340 -0.000 0.000 0.219 126 L C 2.358 179.242 176.870 0.022 0.000 1.134 126 L CA 1.532 56.391 54.840 0.032 0.000 0.807 126 L CB -0.993 41.079 42.059 0.023 0.000 0.927 126 L HN 0.869 nan 8.230 nan 0.000 0.447 127 E N -0.018 120.197 120.200 0.026 0.000 2.072 127 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 127 E C 1.044 177.656 176.600 0.020 0.000 0.982 127 E CA 1.318 57.730 56.400 0.019 0.000 0.803 127 E CB 0.234 29.945 29.700 0.019 0.000 0.755 127 E HN 0.650 nan 8.360 nan 0.000 0.453 128 N N -2.083 116.635 118.700 0.029 0.000 2.118 128 N HA 0.103 4.843 4.740 -0.000 0.000 0.226 128 N C 0.932 176.462 175.510 0.035 0.000 1.305 128 N CA 0.746 53.814 53.050 0.029 0.000 0.890 128 N CB 0.789 39.297 38.487 0.034 0.000 1.118 128 N HN 0.184 nan 8.380 nan 0.000 0.511 129 G N 0.014 108.839 108.800 0.042 0.000 2.184 129 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.264 129 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.264 129 G C -0.404 174.564 174.900 0.113 0.000 0.975 129 G CA 0.414 45.532 45.100 0.031 0.000 0.642 129 G HN 0.416 nan 8.290 nan 0.000 0.536 130 E N 0.281 120.564 120.200 0.139 0.000 2.349 130 E HA 0.324 4.674 4.350 -0.000 0.000 0.265 130 E C 0.720 177.455 176.600 0.226 0.000 1.064 130 E CA -0.702 55.806 56.400 0.180 0.000 0.886 130 E CB 1.055 30.829 29.700 0.123 0.000 1.036 130 E HN 0.461 nan 8.360 nan 0.000 0.413 131 R N 2.059 122.662 120.500 0.172 0.000 2.491 131 R HA 0.137 4.477 4.340 -0.000 0.000 0.283 131 R C 0.836 177.063 176.300 -0.122 0.000 1.072 131 R CA 0.106 56.115 56.100 -0.153 0.000 1.048 131 R CB 0.175 30.221 30.300 -0.423 0.000 0.983 131 R HN 0.635 nan 8.270 nan 0.000 0.450 132 I N 0.651 121.125 120.570 -0.161 0.000 4.225 132 I HA 0.250 4.420 4.170 -0.000 0.000 0.327 132 I C -0.143 175.937 176.117 -0.062 0.000 1.422 132 I CA -0.584 60.688 61.300 -0.046 0.000 1.150 132 I CB 0.472 38.463 38.000 -0.014 0.000 1.192 132 I HN 0.430 nan 8.210 nan 0.000 0.440 133 N N 0.608 119.208 118.700 -0.166 0.000 2.599 133 N HA 0.140 4.880 4.740 -0.000 0.000 0.309 133 N C -0.662 174.774 175.510 -0.123 0.000 1.743 133 N CA -0.395 52.592 53.050 -0.106 0.000 0.918 133 N CB -0.692 37.732 38.487 -0.105 0.000 1.339 133 N HN 0.362 nan 8.380 nan 0.000 0.493 134 H N 0.114 119.158 119.070 -0.045 0.000 2.948 134 H HA 0.331 4.887 4.556 -0.000 0.000 0.351 134 H C 1.370 176.683 175.328 -0.025 0.000 1.079 134 H CA 1.227 57.252 56.048 -0.038 0.000 1.407 134 H CB 0.720 30.468 29.762 -0.023 0.000 1.373 134 H HN 0.452 nan 8.280 nan 0.000 0.605 135 G N 1.688 110.546 108.800 0.098 0.000 2.554 135 G HA2 0.286 4.245 3.960 -0.000 0.000 0.238 135 G HA3 0.286 4.245 3.960 -0.000 0.000 0.238 135 G C -0.742 174.193 174.900 0.059 0.000 1.259 135 G CA -0.524 44.607 45.100 0.052 0.000 0.843 135 G HN 0.591 nan 8.290 nan 0.000 0.582 136 K N 1.051 121.477 120.400 0.043 0.000 2.525 136 K HA 0.196 4.516 4.320 -0.000 0.000 0.254 136 K C -1.535 175.086 176.600 0.034 0.000 0.934 136 K CA -1.019 55.291 56.287 0.038 0.000 0.802 136 K CB 2.228 34.752 32.500 0.040 0.000 1.295 136 K HN 0.356 nan 8.250 nan 0.000 0.433 137 D N 1.433 121.852 120.400 0.031 0.000 2.506 137 D HA 0.028 4.668 4.640 -0.000 0.000 0.234 137 D C -0.362 175.959 176.300 0.035 0.000 1.143 137 D CA 0.230 54.249 54.000 0.032 0.000 0.871 137 D CB 0.755 41.572 40.800 0.028 0.000 1.190 137 D HN 0.028 nan 8.370 nan 0.000 0.459 138 V N 3.647 123.583 119.914 0.037 0.000 2.398 138 V HA 0.368 4.488 4.120 -0.000 0.000 0.286 138 V C 0.374 176.492 176.094 0.040 0.000 1.026 138 V CA -0.627 61.696 62.300 0.038 0.000 0.868 138 V CB 1.227 33.070 31.823 0.034 0.000 0.982 138 V HN 0.337 nan 8.190 nan 0.000 0.443 139 I N 6.211 126.808 120.570 0.044 0.000 2.410 139 I HA 0.494 4.664 4.170 -0.000 0.000 0.286 139 I C -0.668 175.480 176.117 0.050 0.000 1.009 139 I CA -0.297 61.031 61.300 0.047 0.000 1.111 139 I CB 1.792 39.821 38.000 0.048 0.000 1.262 139 I HN 0.413 nan 8.210 nan 0.000 0.443 140 I N 5.403 126.001 120.570 0.047 0.000 2.355 140 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 140 I C 0.946 177.103 176.117 0.066 0.000 0.999 140 I CA -0.301 61.026 61.300 0.046 0.000 1.163 140 I CB 1.695 39.708 38.000 0.021 0.000 1.316 140 I HN 0.624 nan 8.210 nan 0.000 0.454 141 G N 5.199 114.048 108.800 0.081 0.000 2.611 141 G HA2 0.109 4.069 3.960 -0.000 0.000 0.273 141 G HA3 0.109 4.069 3.960 -0.000 0.000 0.273 141 G C 0.013 174.994 174.900 0.135 0.000 1.305 141 G CA -0.538 44.625 45.100 0.105 0.000 1.010 141 G HN 0.584 nan 8.290 nan 0.000 0.509 142 N N -0.426 118.373 118.700 0.166 0.000 2.518 142 N HA 0.129 4.868 4.740 -0.000 0.000 0.266 142 N C 0.241 175.940 175.510 0.315 0.000 1.196 142 N CA 0.125 53.307 53.050 0.219 0.000 0.947 142 N CB 0.492 39.112 38.487 0.220 0.000 1.098 142 N HN 0.737 nan 8.380 nan 0.000 0.450 143 H N -1.107 118.082 119.070 0.199 0.000 2.750 143 H HA -0.149 4.407 4.556 -0.000 0.000 0.327 143 H C -1.458 174.148 175.328 0.463 0.000 1.199 143 H CA 0.188 56.355 56.048 0.199 0.000 1.149 143 H CB -1.248 28.407 29.762 -0.178 0.000 1.543 143 H HN 0.169 nan 8.280 nan 0.000 0.427 144 V N 2.167 122.296 119.914 0.359 0.000 2.459 144 V HA 0.255 4.374 4.120 -0.000 0.000 0.295 144 V C -0.139 175.975 176.094 0.033 0.000 1.029 144 V CA -0.355 62.081 62.300 0.228 0.000 0.874 144 V CB 1.432 33.310 31.823 0.093 0.000 0.985 144 V HN 0.552 nan 8.190 nan 0.000 0.438 145 W N 7.210 128.157 121.300 -0.588 0.000 2.318 145 W HA 0.619 5.279 4.660 -0.001 0.000 0.315 145 W C -1.383 174.815 176.519 -0.534 0.000 1.033 145 W CA -1.720 55.065 57.345 -0.935 0.000 1.275 145 W CB 0.919 29.259 29.460 -1.868 0.000 1.250 145 W HN 0.387 nan 8.180 nan 0.000 0.421 146 L N 7.602 128.808 121.223 -0.029 0.000 2.257 146 L HA 0.467 4.807 4.340 -0.000 0.000 0.290 146 L C 1.351 178.159 176.870 -0.103 0.000 1.044 146 L CA -0.696 54.055 54.840 -0.148 0.000 0.810 146 L CB 0.427 42.436 42.059 -0.083 0.000 1.193 146 L HN 0.603 nan 8.230 nan 0.000 0.425 147 G N 3.272 111.853 108.800 -0.366 0.000 2.712 147 G HA2 0.113 4.073 3.960 -0.000 0.000 0.258 147 G HA3 0.113 4.073 3.960 -0.000 0.000 0.258 147 G C 0.216 175.072 174.900 -0.073 0.000 1.241 147 G CA -0.668 44.306 45.100 -0.211 0.000 0.923 147 G HN 0.492 nan 8.290 nan 0.000 0.548 148 R N 0.021 120.502 120.500 -0.032 0.000 2.638 148 R HA -0.044 4.296 4.340 -0.000 0.000 0.268 148 R C 0.433 176.591 176.300 -0.238 0.000 1.006 148 R CA 0.394 56.460 56.100 -0.058 0.000 1.088 148 R CB -0.454 29.848 30.300 0.003 0.000 0.950 148 R HN 0.689 nan 8.270 nan 0.000 0.419 149 N N -0.849 117.705 118.700 -0.243 0.000 2.725 149 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 149 N C -0.916 174.420 175.510 -0.289 0.000 1.031 149 N CA 0.522 53.348 53.050 -0.373 0.000 0.720 149 N CB -0.858 37.130 38.487 -0.831 0.000 0.930 149 N HN 0.236 nan 8.380 nan 0.000 0.543 150 V N 0.007 119.839 119.914 -0.137 0.000 2.567 150 V HA 0.464 4.584 4.120 -0.000 0.000 0.289 150 V C 0.833 176.898 176.094 -0.049 0.000 1.049 150 V CA -0.119 62.125 62.300 -0.094 0.000 0.969 150 V CB 1.977 33.749 31.823 -0.085 0.000 0.995 150 V HN 0.247 nan 8.190 nan 0.000 0.471 151 T N 5.968 120.483 114.554 -0.066 0.000 2.809 151 T HA 0.562 4.912 4.350 -0.000 0.000 0.284 151 T C -0.584 174.068 174.700 -0.080 0.000 0.992 151 T CA -0.235 61.826 62.100 -0.065 0.000 0.957 151 T CB 0.711 69.523 68.868 -0.094 0.000 0.942 151 T HN 0.286 nan 8.240 nan 0.000 0.439 152 I N 5.079 125.621 120.570 -0.047 0.000 2.382 152 I HA 0.409 4.579 4.170 -0.000 0.000 0.285 152 I C -0.019 176.073 176.117 -0.042 0.000 1.007 152 I CA -0.503 60.772 61.300 -0.041 0.000 1.142 152 I CB 1.063 39.056 38.000 -0.012 0.000 1.289 152 I HN 0.471 nan 8.210 nan 0.000 0.453 153 L N 5.237 126.418 121.223 -0.070 0.000 2.492 153 L HA 0.486 4.826 4.340 -0.000 0.000 0.263 153 L C 0.789 177.659 176.870 0.000 0.000 1.062 153 L CA -1.122 53.685 54.840 -0.056 0.000 0.817 153 L CB 0.798 42.779 42.059 -0.130 0.000 1.441 153 L HN 0.522 nan 8.230 nan 0.000 0.493 154 K N 0.033 120.444 120.400 0.019 0.000 2.436 154 K HA 0.248 4.568 4.320 -0.000 0.000 0.275 154 K C 0.705 177.333 176.600 0.046 0.000 0.999 154 K CA 0.334 56.641 56.287 0.034 0.000 0.980 154 K CB 0.319 32.840 32.500 0.035 0.000 0.919 154 K HN 0.770 nan 8.250 nan 0.000 0.484 155 G N 1.123 109.949 108.800 0.043 0.000 2.184 155 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.264 155 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.264 155 G C 0.069 174.999 174.900 0.050 0.000 0.975 155 G CA 0.138 45.265 45.100 0.044 0.000 0.642 155 G HN 0.523 nan 8.290 nan 0.000 0.536 156 V N 0.947 120.895 119.914 0.056 0.000 2.521 156 V HA 0.380 4.500 4.120 -0.000 0.000 0.286 156 V C 0.903 177.042 176.094 0.075 0.000 1.034 156 V CA -0.068 62.277 62.300 0.075 0.000 1.045 156 V CB 1.129 32.999 31.823 0.078 0.000 0.974 156 V HN 0.421 nan 8.190 nan 0.000 0.480 157 C N 6.790 126.146 119.300 0.093 0.000 2.322 157 C HA 0.607 5.066 4.460 -0.000 0.000 0.324 157 C C 0.100 175.166 174.990 0.127 0.000 1.284 157 C CA -0.787 58.285 59.018 0.092 0.000 1.606 157 C CB 0.221 28.007 27.740 0.077 0.000 2.251 157 C HN 0.704 nan 8.230 nan 0.000 0.502 158 I N 5.437 126.066 120.570 0.098 0.000 2.362 158 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 158 I C -2.129 174.041 176.117 0.089 0.000 0.994 158 I CA -1.727 59.627 61.300 0.090 0.000 1.158 158 I CB 1.473 39.498 38.000 0.042 0.000 1.315 158 I HN 0.333 nan 8.210 nan 0.000 0.451 159 P HA 0.064 nan 4.420 nan 0.000 0.271 159 P C -0.816 176.549 177.300 0.110 0.000 1.244 159 P CA -0.392 62.770 63.100 0.102 0.000 0.793 159 P CB 0.353 32.116 31.700 0.106 0.000 0.984 160 N N 1.583 120.361 118.700 0.130 0.000 2.479 160 N HA -0.025 4.714 4.740 -0.000 0.000 0.257 160 N C 0.406 176.015 175.510 0.165 0.000 1.232 160 N CA 0.351 53.505 53.050 0.173 0.000 0.920 160 N CB -0.751 37.859 38.487 0.206 0.000 1.105 160 N HN 0.496 nan 8.380 nan 0.000 0.444 161 N N -0.271 118.540 118.700 0.185 0.000 2.671 161 N HA -0.188 4.552 4.740 -0.000 0.000 0.261 161 N C -1.876 173.748 175.510 0.189 0.000 1.053 161 N CA 0.361 53.489 53.050 0.130 0.000 0.732 161 N CB -0.829 37.580 38.487 -0.130 0.000 0.887 161 N HN 0.274 nan 8.380 nan 0.000 0.546 162 V N 1.006 121.054 119.914 0.224 0.000 2.823 162 V HA 0.643 4.763 4.120 -0.000 0.000 0.312 162 V C 0.046 176.148 176.094 0.013 0.000 1.072 162 V CA -0.862 61.491 62.300 0.089 0.000 0.937 162 V CB 2.349 34.169 31.823 -0.004 0.000 1.013 162 V HN 0.104 nan 8.190 nan 0.000 0.430 163 V N 4.106 123.945 119.914 -0.126 0.000 2.459 163 V HA 0.556 4.675 4.120 -0.000 0.000 0.295 163 V C -0.399 175.449 176.094 -0.409 0.000 1.029 163 V CA -0.689 61.383 62.300 -0.380 0.000 0.874 163 V CB 1.849 33.390 31.823 -0.471 0.000 0.985 163 V HN 0.570 nan 8.190 nan 0.000 0.438 164 V N 3.379 123.002 119.914 -0.484 0.000 2.370 164 V HA 0.638 4.758 4.120 -0.000 0.000 0.283 164 V C 0.909 176.740 176.094 -0.439 0.000 1.023 164 V CA -0.375 61.692 62.300 -0.388 0.000 0.857 164 V CB 1.492 33.144 31.823 -0.286 0.000 0.985 164 V HN 0.998 nan 8.190 nan 0.000 0.443 165 G N 2.504 111.102 108.800 -0.336 0.000 2.544 165 G HA2 0.300 4.260 3.960 -0.000 0.000 0.242 165 G HA3 0.300 4.260 3.960 -0.000 0.000 0.242 165 G C 0.374 175.157 174.900 -0.195 0.000 1.247 165 G CA -0.034 44.891 45.100 -0.291 0.000 0.840 165 G HN 0.833 nan 8.290 nan 0.000 0.578 166 S N 0.567 116.182 115.700 -0.141 0.000 2.593 166 S HA -0.050 4.420 4.470 -0.000 0.000 0.300 166 S C 1.038 175.702 174.600 0.107 0.000 1.267 166 S CA 0.507 58.703 58.200 -0.006 0.000 1.065 166 S CB -0.340 62.919 63.200 0.098 0.000 0.807 166 S HN 0.843 nan 8.310 nan 0.000 0.499 167 H N 0.748 119.779 119.070 -0.064 0.000 3.047 167 H HA -0.130 4.426 4.556 -0.000 0.000 0.263 167 H C 0.136 175.436 175.328 -0.047 0.000 1.168 167 H CA 1.075 57.097 56.048 -0.044 0.000 1.152 167 H CB -2.551 27.192 29.762 -0.032 0.000 1.278 167 H HN 0.678 nan 8.280 nan 0.000 0.339 168 T N 1.222 115.774 114.554 -0.003 0.000 2.913 168 T HA 0.391 4.740 4.350 -0.000 0.000 0.297 168 T C 0.901 175.580 174.700 -0.035 0.000 1.029 168 T CA -0.403 61.686 62.100 -0.018 0.000 1.104 168 T CB 2.390 71.220 68.868 -0.063 0.000 0.964 168 T HN 0.055 nan 8.240 nan 0.000 0.532 169 V N 4.329 124.233 119.914 -0.018 0.000 2.384 169 V HA 0.340 4.460 4.120 -0.000 0.000 0.287 169 V C -0.414 175.644 176.094 -0.060 0.000 1.020 169 V CA -0.954 61.297 62.300 -0.083 0.000 0.850 169 V CB 1.354 33.111 31.823 -0.111 0.000 0.987 169 V HN 0.641 nan 8.190 nan 0.000 0.436 170 L N 5.351 126.520 121.223 -0.091 0.000 2.272 170 L HA 0.438 4.778 4.340 -0.000 0.000 0.289 170 L C -0.010 176.824 176.870 -0.060 0.000 1.032 170 L CA 0.103 54.958 54.840 0.024 0.000 0.810 170 L CB 1.020 43.122 42.059 0.071 0.000 1.205 170 L HN 0.696 nan 8.230 nan 0.000 0.422 171 Y N 1.549 121.898 120.300 0.081 0.000 2.498 171 Y HA 0.236 4.786 4.550 -0.000 0.000 0.259 171 Y C 0.868 176.789 175.900 0.034 0.000 1.086 171 Y CA 0.115 58.243 58.100 0.047 0.000 1.287 171 Y CB 0.901 39.379 38.460 0.029 0.000 1.146 171 Y HN 0.434 nan 8.280 nan 0.000 0.523 172 K N -0.589 119.927 120.400 0.193 0.000 2.400 172 K HA 0.522 4.842 4.320 -0.000 0.000 0.246 172 K C -0.526 176.106 176.600 0.052 0.000 0.995 172 K CA -0.797 55.525 56.287 0.058 0.000 0.840 172 K CB 2.203 34.660 32.500 -0.071 0.000 1.293 172 K HN -0.247 nan 8.250 nan 0.000 0.445 173 S N 0.671 116.362 115.700 -0.016 0.000 2.617 173 S HA 0.483 4.953 4.470 -0.000 0.000 0.269 173 S C -0.795 173.741 174.600 -0.107 0.000 1.292 173 S CA -0.454 57.775 58.200 0.048 0.000 1.010 173 S CB 0.223 63.444 63.200 0.035 0.000 0.944 173 S HN 0.264 nan 8.310 nan 0.000 0.536 174 F N 0.709 120.675 119.950 0.026 0.000 2.556 174 F HA 0.493 5.020 4.527 -0.000 0.000 0.327 174 F C 1.238 177.054 175.800 0.027 0.000 1.059 174 F CA -0.753 57.262 58.000 0.024 0.000 0.953 174 F CB 1.601 40.613 39.000 0.021 0.000 1.227 174 F HN 0.470 nan 8.300 nan 0.000 0.478 175 K N -0.212 120.302 120.400 0.191 0.000 2.425 175 K HA 0.078 4.398 4.320 -0.000 0.000 0.201 175 K C -0.234 176.439 176.600 0.121 0.000 1.128 175 K CA 0.040 56.398 56.287 0.120 0.000 1.000 175 K CB 0.841 33.381 32.500 0.067 0.000 0.961 175 K HN 0.586 nan 8.250 nan 0.000 0.555 176 E N 3.006 123.297 120.200 0.152 0.000 2.200 176 E HA 0.136 4.485 4.350 -0.000 0.000 0.283 176 E C -2.462 174.199 176.600 0.100 0.000 1.015 176 E CA -2.470 54.000 56.400 0.115 0.000 0.819 176 E CB 1.006 30.775 29.700 0.116 0.000 1.081 176 E HN -0.145 nan 8.360 nan 0.000 0.397 177 P HA 0.203 nan 4.420 nan 0.000 0.279 177 P C -0.954 176.391 177.300 0.075 0.000 1.276 177 P CA -0.390 62.763 63.100 0.087 0.000 0.801 177 P CB 0.474 32.233 31.700 0.098 0.000 1.127 178 N N -3.125 115.621 118.700 0.077 0.000 2.758 178 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 178 N C -0.086 175.455 175.510 0.053 0.000 1.076 178 N CA 0.951 54.042 53.050 0.068 0.000 0.696 178 N CB -2.423 36.107 38.487 0.071 0.000 0.979 178 N HN 0.761 nan 8.380 nan 0.000 0.550 179 C N -3.713 115.608 119.300 0.035 0.000 3.236 179 C HA 0.841 5.301 4.460 -0.000 0.000 0.312 179 C C 0.277 175.238 174.990 -0.048 0.000 1.374 179 C CA -0.946 58.072 59.018 -0.001 0.000 1.455 179 C CB 1.841 29.578 27.740 -0.006 0.000 1.834 179 C HN 0.053 nan 8.230 nan 0.000 0.460 180 V N 1.828 121.695 119.914 -0.079 0.000 2.483 180 V HA 0.543 4.663 4.120 -0.000 0.000 0.295 180 V C -0.111 175.872 176.094 -0.185 0.000 1.035 180 V CA -0.223 61.989 62.300 -0.147 0.000 0.896 180 V CB 1.390 33.132 31.823 -0.136 0.000 0.986 180 V HN 0.779 nan 8.190 nan 0.000 0.447 181 I N 3.907 124.317 120.570 -0.266 0.000 2.406 181 I HA 0.831 5.001 4.170 -0.000 0.000 0.290 181 I C 0.142 176.118 176.117 -0.235 0.000 0.999 181 I CA -0.229 60.881 61.300 -0.316 0.000 1.124 181 I CB 1.761 39.407 38.000 -0.590 0.000 1.289 181 I HN 0.783 nan 8.210 nan 0.000 0.441 182 A N 4.209 126.940 122.820 -0.147 0.000 2.568 182 A HA 0.978 5.298 4.320 -0.000 0.000 0.291 182 A C -0.211 177.351 177.584 -0.036 0.000 1.159 182 A CA -0.185 51.791 52.037 -0.101 0.000 0.679 182 A CB 1.202 20.138 19.000 -0.106 0.000 1.285 182 A HN 1.228 nan 8.150 nan 0.000 0.428 183 G N -1.020 107.769 108.800 -0.018 0.000 2.728 183 G HA2 0.417 4.376 3.960 -0.000 0.000 0.294 183 G HA3 0.417 4.376 3.960 -0.000 0.000 0.294 183 G C -0.058 174.867 174.900 0.041 0.000 1.342 183 G CA 0.507 45.614 45.100 0.011 0.000 0.866 183 G HN 2.360 nan 8.290 nan 0.000 0.534 184 S N 0.564 116.293 115.700 0.049 0.000 2.750 184 S HA 0.674 5.144 4.470 -0.000 0.000 0.276 184 S C -2.125 172.509 174.600 0.057 0.000 1.165 184 S CA -0.146 58.097 58.200 0.071 0.000 1.047 184 S CB 1.101 64.341 63.200 0.068 0.000 1.056 184 S HN 0.966 nan 8.310 nan 0.000 0.481 185 P HA 0.443 nan 4.420 nan 0.000 0.271 185 P C -0.201 177.172 177.300 0.122 0.000 1.218 185 P CA -0.461 62.699 63.100 0.099 0.000 0.780 185 P CB 0.296 32.037 31.700 0.069 0.000 0.901 186 A N 2.691 125.615 122.820 0.173 0.000 2.565 186 A HA 0.352 4.672 4.320 -0.000 0.000 0.237 186 A C 0.510 178.274 177.584 0.301 0.000 1.053 186 A CA 0.429 52.588 52.037 0.203 0.000 0.755 186 A CB -0.448 18.709 19.000 0.263 0.000 0.980 186 A HN 0.735 nan 8.150 nan 0.000 0.506 187 K N 1.538 122.068 120.400 0.217 0.000 2.579 187 K HA 0.598 4.918 4.320 -0.000 0.000 0.284 187 K C -1.283 175.389 176.600 0.119 0.000 0.990 187 K CA -0.957 55.498 56.287 0.279 0.000 0.880 187 K CB 0.904 33.502 32.500 0.162 0.000 1.488 187 K HN 0.387 nan 8.250 nan 0.000 0.425 188 I N 2.180 122.856 120.570 0.176 0.000 2.668 188 I HA -0.066 4.104 4.170 -0.000 0.000 0.285 188 I C 0.641 176.770 176.117 0.020 0.000 1.168 188 I CA -0.080 61.247 61.300 0.045 0.000 1.424 188 I CB 1.218 39.278 38.000 0.100 0.000 1.377 188 I HN 0.517 nan 8.210 nan 0.000 0.560 189 V N 6.426 126.325 119.914 -0.025 0.000 3.604 189 V HA 0.228 4.348 4.120 -0.000 0.000 0.277 189 V C 0.256 176.338 176.094 -0.021 0.000 1.399 189 V CA 0.557 62.844 62.300 -0.022 0.000 1.034 189 V CB 0.147 31.944 31.823 -0.044 0.000 0.824 189 V HN 0.780 nan 8.190 nan 0.000 0.439 190 K N 0.601 120.986 120.400 -0.024 0.000 2.557 190 K HA 0.465 4.784 4.320 -0.000 0.000 0.261 190 K C -1.311 175.288 176.600 -0.002 0.000 0.932 190 K CA -0.477 55.802 56.287 -0.012 0.000 0.829 190 K CB 2.112 34.599 32.500 -0.021 0.000 1.358 190 K HN 0.223 nan 8.250 nan 0.000 0.430 191 E N 1.500 121.708 120.200 0.013 0.000 2.299 191 E HA 0.288 4.638 4.350 -0.000 0.000 0.265 191 E C -0.863 175.754 176.600 0.030 0.000 0.911 191 E CA -1.053 55.361 56.400 0.024 0.000 0.789 191 E CB 1.395 31.113 29.700 0.031 0.000 1.246 191 E HN 0.688 nan 8.360 nan 0.000 0.427 192 N N 0.609 119.332 118.700 0.038 0.000 2.780 192 N HA -0.154 4.586 4.740 -0.000 0.000 0.247 192 N C -1.495 174.040 175.510 0.042 0.000 1.076 192 N CA 0.630 53.706 53.050 0.043 0.000 0.688 192 N CB -1.366 37.144 38.487 0.039 0.000 0.957 192 N HN 0.494 nan 8.380 nan 0.000 0.551 193 I N -3.731 116.868 120.570 0.048 0.000 3.206 193 I HA 0.905 5.075 4.170 -0.000 0.000 0.313 193 I C -0.370 175.781 176.117 0.056 0.000 1.103 193 I CA -1.275 60.057 61.300 0.052 0.000 0.985 193 I CB 2.160 40.197 38.000 0.062 0.000 1.240 193 I HN -0.126 nan 8.210 nan 0.000 0.464 194 V N 3.472 123.419 119.914 0.055 0.000 2.851 194 V HA 0.618 4.738 4.120 -0.000 0.000 0.307 194 V C -1.685 174.465 176.094 0.094 0.000 1.129 194 V CA -0.313 61.987 62.300 -0.001 0.000 0.932 194 V CB 1.925 33.699 31.823 -0.081 0.000 1.024 194 V HN 1.041 nan 8.190 nan 0.000 0.426 195 W N 5.048 126.391 121.300 0.072 0.000 2.509 195 W HA 0.930 5.589 4.660 -0.000 0.000 0.351 195 W C -0.339 176.253 176.519 0.122 0.000 1.107 195 W CA -0.550 56.866 57.345 0.118 0.000 1.264 195 W CB 1.618 31.213 29.460 0.225 0.000 1.312 195 W HN 0.948 nan 8.180 nan 0.000 0.608 196 G N 0.904 109.885 108.800 0.301 0.000 2.680 196 G HA2 0.413 4.373 3.960 -0.000 0.000 0.290 196 G HA3 0.413 4.373 3.960 -0.000 0.000 0.290 196 G C 0.024 175.030 174.900 0.177 0.000 1.355 196 G CA -0.988 44.169 45.100 0.095 0.000 0.903 196 G HN 0.541 nan 8.290 nan 0.000 0.474 197 R N -0.683 119.854 120.500 0.062 0.000 2.173 197 R HA 0.126 4.466 4.340 -0.000 0.000 0.208 197 R C 0.063 176.259 176.300 -0.174 0.000 1.035 197 R CA 0.514 56.591 56.100 -0.039 0.000 1.004 197 R CB 0.106 30.403 30.300 -0.005 0.000 0.917 197 R HN 0.106 nan 8.270 nan 0.000 0.462 198 K N 1.159 121.412 120.400 -0.244 0.000 2.293 198 K HA 0.236 4.555 4.320 -0.000 0.000 0.267 198 K C 0.554 176.826 176.600 -0.547 0.000 1.010 198 K CA -0.137 55.764 56.287 -0.643 0.000 0.875 198 K CB 1.747 33.461 32.500 -1.310 0.000 1.106 198 K HN 0.030 nan 8.250 nan 0.000 0.450 199 M N 1.478 120.836 119.600 -0.403 0.000 2.476 199 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 199 M C 1.101 177.322 176.300 -0.131 0.000 1.079 199 M CA 1.410 56.605 55.300 -0.175 0.000 1.104 199 M CB -0.312 32.247 32.600 -0.067 0.000 1.409 199 M HN 0.548 nan 8.290 nan 0.000 0.467 200 Y N -1.842 118.404 120.300 -0.090 0.000 2.578 200 Y HA 0.129 4.678 4.550 -0.001 0.000 0.297 200 Y C 0.105 175.956 175.900 -0.082 0.000 1.176 200 Y CA -0.235 57.806 58.100 -0.100 0.000 1.315 200 Y CB -1.790 36.584 38.460 -0.143 0.000 1.031 200 Y HN 0.192 nan 8.280 nan 0.000 0.524 201 H N 1.219 120.288 119.070 -0.001 0.000 2.911 201 H HA 0.194 4.750 4.556 -0.000 0.000 0.273 201 H C 1.090 176.438 175.328 0.032 0.000 1.157 201 H CA -0.097 55.982 56.048 0.053 0.000 1.402 201 H CB 1.009 30.758 29.762 -0.021 0.000 1.463 201 H HN 0.365 nan 8.280 nan 0.000 0.475 202 S N 1.813 117.623 115.700 0.183 0.000 2.383 202 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 202 S C 1.231 175.881 174.600 0.084 0.000 1.030 202 S CA 1.192 59.459 58.200 0.113 0.000 1.002 202 S CB -0.071 63.190 63.200 0.103 0.000 0.829 202 S HN 0.718 nan 8.310 nan 0.000 0.467 203 T N -1.399 113.205 114.554 0.084 0.000 2.916 203 T HA 0.584 4.933 4.350 -0.000 0.000 0.292 203 T C 1.009 175.665 174.700 -0.072 0.000 1.064 203 T CA -0.644 61.465 62.100 0.015 0.000 1.011 203 T CB 1.562 70.484 68.868 0.091 0.000 1.152 203 T HN 0.215 nan 8.240 nan 0.000 0.510 204 M N 0.024 119.475 119.600 -0.250 0.000 2.358 204 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 204 M C 1.155 177.279 176.300 -0.294 0.000 1.064 204 M CA 1.424 56.549 55.300 -0.293 0.000 1.093 204 M CB -1.051 31.323 32.600 -0.376 0.000 1.401 204 M HN 0.711 nan 8.290 nan 0.000 0.440 205 Y N 1.572 121.797 120.300 -0.126 0.000 2.439 205 Y HA -0.075 4.475 4.550 -0.000 0.000 0.292 205 Y C 1.622 177.484 175.900 -0.063 0.000 1.130 205 Y CA 0.656 58.690 58.100 -0.110 0.000 1.254 205 Y CB -0.366 38.002 38.460 -0.153 0.000 1.000 205 Y HN 0.389 nan 8.280 nan 0.000 0.554 206 D N -0.176 120.231 120.400 0.011 0.000 2.349 206 D HA -0.054 4.586 4.640 -0.000 0.000 0.224 206 D C -0.192 175.791 176.300 -0.529 0.000 1.029 206 D CA 0.661 54.613 54.000 -0.079 0.000 0.879 206 D CB 0.043 40.898 40.800 0.090 0.000 0.906 206 D HN 0.273 nan 8.370 nan 0.000 0.528 207 D N 0.366 120.493 120.400 -0.454 0.000 2.453 207 D HA 0.157 4.797 4.640 -0.000 0.000 0.238 207 D C -1.813 174.389 176.300 -0.162 0.000 1.088 207 D CA -2.316 51.364 54.000 -0.533 0.000 0.854 207 D CB 2.135 42.719 40.800 -0.361 0.000 1.076 207 D HN -0.199 nan 8.370 nan 0.000 0.533 208 P HA -0.087 nan 4.420 nan 0.000 0.220 208 P C 1.194 178.459 177.300 -0.059 0.000 1.148 208 P CA 1.048 64.124 63.100 -0.040 0.000 0.803 208 P CB -0.026 31.666 31.700 -0.013 0.000 0.782 209 T N -3.597 110.925 114.554 -0.053 0.000 3.113 209 T HA 0.029 4.379 4.350 -0.000 0.000 0.263 209 T C 1.414 176.063 174.700 -0.084 0.000 1.143 209 T CA 0.671 62.735 62.100 -0.061 0.000 1.090 209 T CB -0.936 67.918 68.868 -0.022 0.000 0.922 209 T HN 0.082 nan 8.240 nan 0.000 0.521 210 L N 0.031 121.216 121.223 -0.063 0.000 2.664 210 L HA 0.332 4.672 4.340 -0.000 0.000 0.233 210 L C 2.147 178.908 176.870 -0.182 0.000 1.113 210 L CA -0.125 54.729 54.840 0.023 0.000 0.896 210 L CB -0.477 41.615 42.059 0.054 0.000 1.163 210 L HN 0.265 nan 8.230 nan 0.000 0.497 211 N N 1.525 120.030 118.700 -0.325 0.000 2.091 211 N HA -0.279 4.461 4.740 -0.000 0.000 0.193 211 N C 1.532 176.507 175.510 -0.891 0.000 1.021 211 N CA 1.960 54.584 53.050 -0.710 0.000 0.862 211 N CB -0.070 38.214 38.487 -0.339 0.000 1.018 211 N HN 0.571 nan 8.380 nan 0.000 0.429 212 E N 0.476 120.264 120.200 -0.687 0.000 2.268 212 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 212 E C 0.965 177.149 176.600 -0.694 0.000 0.995 212 E CA 0.870 56.848 56.400 -0.703 0.000 0.836 212 E CB -0.350 28.874 29.700 -0.794 0.000 0.763 212 E HN 0.467 nan 8.360 nan 0.000 0.491 213 F N 0.297 120.028 119.950 -0.365 0.000 2.743 213 F HA 0.129 4.656 4.527 -0.000 0.000 0.297 213 F C 0.730 176.474 175.800 -0.093 0.000 1.131 213 F CA -0.263 57.608 58.000 -0.214 0.000 1.426 213 F CB 0.084 38.949 39.000 -0.225 0.000 1.116 213 F HN 0.072 nan 8.300 nan 0.000 0.583 214 Y N 0.000 120.324 120.300 0.039 0.000 2.660 214 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 214 Y CA 0.000 58.119 58.100 0.032 0.000 1.940 214 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758