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 2wlf_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 K 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 0.000 176.366 176.300 0.110 0.000 1.140 5 M CA 0.000 55.343 55.300 0.071 0.000 0.988 5 M CB 0.000 32.648 32.600 0.081 0.000 1.302 6 Y N 2.269 122.567 120.300 -0.004 0.000 2.376 6 Y HA 0.668 5.218 4.550 -0.000 0.000 0.325 6 Y C -0.889 175.010 175.900 -0.001 0.000 1.199 6 Y CA -0.140 57.959 58.100 -0.003 0.000 1.206 6 Y CB 1.552 40.011 38.460 -0.002 0.000 1.229 6 Y HN 0.247 nan 8.280 nan 0.000 0.480 7 S N 4.370 119.487 115.700 -0.972 0.000 2.626 7 S HA 0.305 4.774 4.470 -0.000 0.000 0.275 7 S C -1.574 172.535 174.600 -0.818 0.000 1.175 7 S CA -0.762 57.010 58.200 -0.713 0.000 0.982 7 S CB 0.690 63.712 63.200 -0.297 0.000 1.093 7 S HN 0.875 nan 8.310 nan 0.000 0.472 8 E N 2.176 122.004 120.200 -0.621 0.000 2.299 8 E HA 0.594 4.944 4.350 -0.000 0.000 0.260 8 E C -1.463 175.055 176.600 -0.136 0.000 0.944 8 E CA -0.568 55.648 56.400 -0.307 0.000 0.815 8 E CB 1.398 31.026 29.700 -0.120 0.000 1.252 8 E HN 0.554 nan 8.360 nan 0.000 0.418 9 Q N 0.688 120.452 119.800 -0.059 0.000 2.842 9 Q HA 0.370 4.710 4.340 -0.000 0.000 0.215 9 Q C -1.039 174.958 176.000 -0.005 0.000 0.764 9 Q CA 0.092 55.876 55.803 -0.032 0.000 0.994 9 Q CB 1.250 29.965 28.738 -0.040 0.000 1.554 9 Q HN 0.872 nan 8.270 nan 0.000 0.475 10 G N 1.396 110.201 108.800 0.008 0.000 2.359 10 G HA2 0.245 4.204 3.960 -0.000 0.000 0.303 10 G HA3 0.245 4.204 3.960 -0.000 0.000 0.303 10 G C -1.412 173.504 174.900 0.028 0.000 1.293 10 G CA -0.322 44.789 45.100 0.018 0.000 0.964 10 G HN 0.567 nan 8.290 nan 0.000 0.531 11 I N -3.920 116.668 120.570 0.029 0.000 3.145 11 I HA 0.807 4.976 4.170 -0.000 0.000 0.313 11 I C 0.230 176.368 176.117 0.035 0.000 1.122 11 I CA -1.128 60.191 61.300 0.032 0.000 0.987 11 I CB 2.145 40.159 38.000 0.024 0.000 1.236 11 I HN 0.513 nan 8.210 nan 0.000 0.453 12 N N 1.587 120.308 118.700 0.034 0.000 2.716 12 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 12 N C -1.052 174.483 175.510 0.042 0.000 1.033 12 N CA 0.717 53.787 53.050 0.034 0.000 0.727 12 N CB -1.767 36.736 38.487 0.027 0.000 0.950 12 N HN 0.657 nan 8.380 nan 0.000 0.541 13 N N 0.056 118.788 118.700 0.053 0.000 2.426 13 N HA 0.226 4.966 4.740 -0.000 0.000 0.275 13 N C -0.312 175.237 175.510 0.065 0.000 1.019 13 N CA 0.055 53.145 53.050 0.067 0.000 0.941 13 N CB 1.498 40.039 38.487 0.091 0.000 1.123 13 N HN 0.084 nan 8.380 nan 0.000 0.486 14 T N 3.227 117.817 114.554 0.059 0.000 2.772 14 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 14 T C -0.335 174.395 174.700 0.049 0.000 0.994 14 T CA -0.536 61.595 62.100 0.051 0.000 0.951 14 T CB -0.059 68.840 68.868 0.051 0.000 0.933 14 T HN 0.301 nan 8.240 nan 0.000 0.447 15 I N 6.688 127.265 120.570 0.011 0.000 2.439 15 I HA 0.388 4.558 4.170 -0.000 0.000 0.283 15 I C -0.556 175.530 176.117 -0.051 0.000 1.023 15 I CA -1.048 60.228 61.300 -0.040 0.000 1.100 15 I CB 1.314 39.214 38.000 -0.168 0.000 1.238 15 I HN 0.599 nan 8.210 nan 0.000 0.445 16 N N 8.324 127.022 118.700 -0.003 0.000 2.531 16 N HA 0.484 5.224 4.740 -0.000 0.000 0.268 16 N C -1.246 174.193 175.510 -0.118 0.000 1.023 16 N CA -0.455 52.585 53.050 -0.016 0.000 0.896 16 N CB 1.857 40.401 38.487 0.095 0.000 1.233 16 N HN 0.456 nan 8.380 nan 0.000 0.512 17 I N 1.197 121.679 120.570 -0.146 0.000 2.362 17 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 17 I C 0.260 176.286 176.117 -0.153 0.000 0.994 17 I CA -0.748 60.440 61.300 -0.187 0.000 1.158 17 I CB 1.460 39.365 38.000 -0.158 0.000 1.315 17 I HN 0.342 nan 8.210 nan 0.000 0.451 18 S N 2.867 118.456 115.700 -0.185 0.000 2.558 18 S HA -0.055 4.415 4.470 -0.000 0.000 0.291 18 S C 1.550 176.099 174.600 -0.085 0.000 1.306 18 S CA 0.000 58.129 58.200 -0.118 0.000 1.056 18 S CB 0.670 63.795 63.200 -0.123 0.000 0.836 18 S HN 0.854 nan 8.310 nan 0.000 0.504 19 T N -1.434 113.087 114.554 -0.056 0.000 3.051 19 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 19 T C 1.528 176.204 174.700 -0.039 0.000 1.127 19 T CA 1.265 63.340 62.100 -0.043 0.000 1.107 19 T CB -0.696 68.155 68.868 -0.028 0.000 0.898 19 T HN 0.761 nan 8.240 nan 0.000 0.517 20 T N -1.581 112.947 114.554 -0.044 0.000 3.086 20 T HA 0.329 4.679 4.350 -0.000 0.000 0.250 20 T C 0.677 175.350 174.700 -0.045 0.000 1.074 20 T CA -0.496 61.582 62.100 -0.037 0.000 0.988 20 T CB -0.044 68.806 68.868 -0.029 0.000 0.988 20 T HN 0.261 nan 8.240 nan 0.000 0.530 21 S N 1.373 117.036 115.700 -0.062 0.000 2.617 21 S HA 0.714 5.184 4.470 -0.000 0.000 0.283 21 S C -0.818 173.750 174.600 -0.053 0.000 1.189 21 S CA -0.782 57.377 58.200 -0.067 0.000 1.036 21 S CB 1.071 64.210 63.200 -0.101 0.000 1.014 21 S HN 0.171 nan 8.310 nan 0.000 0.522 22 L N 2.203 123.400 121.223 -0.043 0.000 2.317 22 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 22 L C 1.168 178.020 176.870 -0.030 0.000 1.024 22 L CA 0.008 54.829 54.840 -0.031 0.000 0.810 22 L CB 1.186 43.233 42.059 -0.020 0.000 1.240 22 L HN 0.924 nan 8.230 nan 0.000 0.427 23 T N -2.591 111.948 114.554 -0.024 0.000 3.288 23 T HA 0.187 4.537 4.350 -0.000 0.000 0.293 23 T C 0.600 175.297 174.700 -0.004 0.000 1.008 23 T CA -0.575 61.514 62.100 -0.017 0.000 0.929 23 T CB -0.388 68.466 68.868 -0.023 0.000 1.152 23 T HN 0.374 nan 8.240 nan 0.000 0.517 24 N N 2.379 121.077 118.700 -0.004 0.000 2.131 24 N HA -0.016 4.723 4.740 -0.000 0.000 0.276 24 N C 1.306 176.819 175.510 0.006 0.000 1.295 24 N CA 1.470 54.521 53.050 0.002 0.000 0.818 24 N CB 0.121 38.609 38.487 0.001 0.000 1.049 24 N HN 0.800 nan 8.380 nan 0.000 0.484 25 A N 1.937 124.762 122.820 0.008 0.000 2.979 25 A HA -0.195 4.125 4.320 -0.000 0.000 0.260 25 A C 0.535 178.126 177.584 0.012 0.000 1.282 25 A CA 1.562 53.605 52.037 0.009 0.000 0.971 25 A CB -2.107 16.897 19.000 0.006 0.000 1.124 25 A HN 0.610 nan 8.150 nan 0.000 0.826 26 T N 0.723 115.286 114.554 0.015 0.000 2.875 26 T HA 0.541 4.891 4.350 -0.000 0.000 0.284 26 T C 0.041 174.760 174.700 0.031 0.000 0.995 26 T CA -0.132 61.980 62.100 0.020 0.000 1.060 26 T CB 1.111 69.989 68.868 0.017 0.000 0.967 26 T HN 0.486 nan 8.240 nan 0.000 0.476 27 Q N 1.842 121.661 119.800 0.032 0.000 2.293 27 Q HA 0.570 4.910 4.340 -0.000 0.000 0.261 27 Q C -1.281 174.756 176.000 0.060 0.000 0.960 27 Q CA -0.892 54.936 55.803 0.042 0.000 0.882 27 Q CB 1.935 30.687 28.738 0.022 0.000 1.275 27 Q HN 0.286 nan 8.270 nan 0.000 0.445 28 L N 2.263 123.552 121.223 0.109 0.000 2.319 28 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 28 L C -1.115 175.835 176.870 0.132 0.000 1.005 28 L CA 0.128 55.062 54.840 0.157 0.000 0.828 28 L CB 1.940 44.151 42.059 0.254 0.000 1.227 28 L HN 0.490 nan 8.230 nan 0.000 0.415 29 T N 4.690 119.279 114.554 0.058 0.000 2.786 29 T HA 0.645 4.995 4.350 -0.000 0.000 0.283 29 T C -0.864 173.843 174.700 0.012 0.000 0.992 29 T CA -0.360 61.731 62.100 -0.015 0.000 0.954 29 T CB 1.353 70.201 68.868 -0.033 0.000 0.934 29 T HN 0.300 nan 8.240 nan 0.000 0.440 30 V N 5.402 125.314 119.914 -0.003 0.000 2.407 30 V HA 0.528 4.648 4.120 -0.000 0.000 0.291 30 V C -0.460 175.629 176.094 -0.008 0.000 1.018 30 V CA -0.717 61.602 62.300 0.032 0.000 0.842 30 V CB 1.391 33.287 31.823 0.122 0.000 0.996 30 V HN 0.824 nan 8.190 nan 0.000 0.426 31 I N 4.703 125.269 120.570 -0.006 0.000 2.448 31 I HA 0.814 4.984 4.170 -0.000 0.000 0.281 31 I C 0.582 176.703 176.117 0.006 0.000 1.027 31 I CA 0.109 61.403 61.300 -0.009 0.000 1.111 31 I CB 1.518 39.508 38.000 -0.016 0.000 1.236 31 I HN 0.881 nan 8.210 nan 0.000 0.452 32 G N 5.475 114.283 108.800 0.013 0.000 2.325 32 G HA2 0.001 3.961 3.960 -0.000 0.000 0.285 32 G HA3 0.001 3.961 3.960 -0.000 0.000 0.285 32 G C -1.959 172.957 174.900 0.028 0.000 1.303 32 G CA -0.896 44.216 45.100 0.021 0.000 0.970 32 G HN 0.451 nan 8.290 nan 0.000 0.490 33 N N -0.076 118.642 118.700 0.030 0.000 2.357 33 N HA 0.458 5.198 4.740 -0.000 0.000 0.284 33 N C -0.165 175.365 175.510 0.033 0.000 1.236 33 N CA -0.402 52.666 53.050 0.031 0.000 0.774 33 N CB 1.692 40.194 38.487 0.026 0.000 1.534 33 N HN 0.833 nan 8.380 nan 0.000 0.478 34 N N -0.235 118.485 118.700 0.034 0.000 2.721 34 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 34 N C -1.218 174.314 175.510 0.037 0.000 1.072 34 N CA 0.560 53.630 53.050 0.032 0.000 0.710 34 N CB -0.858 37.645 38.487 0.025 0.000 0.993 34 N HN 0.478 nan 8.380 nan 0.000 0.547 35 N N 0.273 119.001 118.700 0.046 0.000 2.456 35 N HA 0.446 5.186 4.740 -0.000 0.000 0.296 35 N C -0.372 175.175 175.510 0.062 0.000 1.102 35 N CA -0.296 52.786 53.050 0.054 0.000 0.924 35 N CB 1.579 40.101 38.487 0.058 0.000 1.186 35 N HN 0.253 nan 8.380 nan 0.000 0.492 36 S N -0.484 115.258 115.700 0.069 0.000 2.561 36 S HA 0.560 5.030 4.470 -0.000 0.000 0.303 36 S C -0.640 174.027 174.600 0.112 0.000 1.110 36 S CA -0.754 57.497 58.200 0.086 0.000 1.034 36 S CB 1.293 64.540 63.200 0.078 0.000 1.010 36 S HN 0.182 nan 8.310 nan 0.000 0.482 37 V N 4.090 124.072 119.914 0.114 0.000 2.378 37 V HA 0.468 4.588 4.120 -0.000 0.000 0.288 37 V C -1.401 174.792 176.094 0.164 0.000 1.016 37 V CA -0.616 61.755 62.300 0.117 0.000 0.840 37 V CB 0.999 32.856 31.823 0.057 0.000 0.994 37 V HN 0.933 nan 8.190 nan 0.000 0.431 38 Y N 6.057 126.400 120.300 0.071 0.000 2.350 38 Y HA 0.729 5.279 4.550 0.000 0.000 0.338 38 Y C -0.593 175.283 175.900 -0.041 0.000 0.961 38 Y CA -0.915 57.223 58.100 0.063 0.000 1.100 38 Y CB 1.519 40.110 38.460 0.218 0.000 1.179 38 Y HN 0.551 nan 8.280 nan 0.000 0.454 39 I N 6.660 126.849 120.570 -0.636 0.000 2.439 39 I HA 0.424 4.594 4.170 -0.000 0.000 0.285 39 I C 0.699 176.357 176.117 -0.765 0.000 1.021 39 I CA -0.718 60.251 61.300 -0.552 0.000 1.091 39 I CB 1.532 39.357 38.000 -0.292 0.000 1.242 39 I HN 0.848 nan 8.210 nan 0.000 0.439 40 G N 4.900 113.311 108.800 -0.648 0.000 2.486 40 G HA2 0.149 4.109 3.960 -0.000 0.000 0.272 40 G HA3 0.149 4.109 3.960 -0.000 0.000 0.272 40 G C -0.224 174.540 174.900 -0.227 0.000 1.426 40 G CA -0.456 44.395 45.100 -0.415 0.000 1.058 40 G HN 0.677 nan 8.290 nan 0.000 0.531 41 N N 0.013 118.649 118.700 -0.107 0.000 2.508 41 N HA 0.258 4.998 4.740 -0.000 0.000 0.285 41 N C -0.146 175.331 175.510 -0.056 0.000 1.144 41 N CA -0.529 52.480 53.050 -0.069 0.000 0.978 41 N CB 0.681 39.152 38.487 -0.025 0.000 1.180 41 N HN 0.426 nan 8.380 nan 0.000 0.484 42 N N -0.909 117.763 118.700 -0.047 0.000 2.725 42 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 42 N C -1.251 174.233 175.510 -0.043 0.000 1.103 42 N CA 0.444 53.472 53.050 -0.036 0.000 0.707 42 N CB -1.766 36.708 38.487 -0.021 0.000 1.043 42 N HN 0.391 nan 8.380 nan 0.000 0.553 43 C N 0.707 119.968 119.300 -0.064 0.000 2.405 43 C HA 0.423 4.883 4.460 -0.000 0.000 0.365 43 C C 0.944 175.904 174.990 -0.050 0.000 1.233 43 C CA -0.589 58.388 59.018 -0.067 0.000 2.230 43 C CB 1.099 28.776 27.740 -0.105 0.000 2.443 43 C HN 0.142 nan 8.230 nan 0.000 0.556 44 K N 3.156 123.534 120.400 -0.037 0.000 2.507 44 K HA 0.548 4.868 4.320 -0.000 0.000 0.253 44 K C -1.188 175.401 176.600 -0.018 0.000 0.969 44 K CA 0.034 56.306 56.287 -0.024 0.000 0.908 44 K CB 0.984 33.477 32.500 -0.011 0.000 1.127 44 K HN 0.572 nan 8.250 nan 0.000 0.437 45 I N 3.772 124.329 120.570 -0.021 0.000 2.428 45 I HA 0.259 4.429 4.170 -0.000 0.000 0.279 45 I C -0.678 175.439 176.117 0.001 0.000 1.040 45 I CA -0.948 60.346 61.300 -0.010 0.000 1.171 45 I CB 1.301 39.286 38.000 -0.025 0.000 1.312 45 I HN 0.161 nan 8.210 nan 0.000 0.470 46 V N 3.817 123.738 119.914 0.013 0.000 2.769 46 V HA 0.308 4.428 4.120 -0.000 0.000 0.312 46 V C 0.739 176.845 176.094 0.020 0.000 1.061 46 V CA -0.427 61.881 62.300 0.014 0.000 0.931 46 V CB 2.022 33.854 31.823 0.015 0.000 1.010 46 V HN 0.867 nan 8.190 nan 0.000 0.433 47 S N 1.933 117.641 115.700 0.014 0.000 3.521 47 S HA -0.159 4.311 4.470 -0.000 0.000 0.362 47 S C 0.410 175.018 174.600 0.012 0.000 1.044 47 S CA 1.053 59.260 58.200 0.011 0.000 1.091 47 S CB -0.974 62.231 63.200 0.008 0.000 0.908 47 S HN 0.798 nan 8.310 nan 0.000 0.473 48 S N 1.041 116.752 115.700 0.017 0.000 2.718 48 S HA 0.695 5.165 4.470 -0.000 0.000 0.300 48 S C 0.042 174.653 174.600 0.018 0.000 1.117 48 S CA -0.810 57.402 58.200 0.021 0.000 1.002 48 S CB 1.271 64.490 63.200 0.032 0.000 1.092 48 S HN 0.424 nan 8.310 nan 0.000 0.542 49 N N 1.629 120.340 118.700 0.018 0.000 2.609 49 N HA 0.394 5.134 4.740 -0.000 0.000 0.268 49 N C -1.762 173.759 175.510 0.018 0.000 1.106 49 N CA -0.182 52.877 53.050 0.015 0.000 0.823 49 N CB 0.313 38.803 38.487 0.006 0.000 1.263 49 N HN 0.532 nan 8.380 nan 0.000 0.533 50 I N 3.277 123.861 120.570 0.024 0.000 2.406 50 I HA 0.471 4.640 4.170 -0.000 0.000 0.290 50 I C 0.012 176.139 176.117 0.017 0.000 0.999 50 I CA -0.880 60.434 61.300 0.025 0.000 1.124 50 I CB 1.489 39.510 38.000 0.035 0.000 1.289 50 I HN 0.379 nan 8.210 nan 0.000 0.441 51 R N 5.565 126.062 120.500 -0.005 0.000 2.673 51 R HA 0.792 5.132 4.340 -0.000 0.000 0.281 51 R C -2.208 174.060 176.300 -0.054 0.000 0.991 51 R CA -0.876 55.211 56.100 -0.022 0.000 0.896 51 R CB 1.638 31.916 30.300 -0.036 0.000 1.201 51 R HN 0.337 nan 8.270 nan 0.000 0.457 52 L N 2.450 123.652 121.223 -0.036 0.000 2.325 52 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 52 L C -0.488 176.351 176.870 -0.052 0.000 1.004 52 L CA -0.326 54.487 54.840 -0.045 0.000 0.823 52 L CB 1.862 43.927 42.059 0.009 0.000 1.236 52 L HN 0.676 nan 8.230 nan 0.000 0.415 53 K N 2.742 123.087 120.400 -0.091 0.000 2.535 53 K HA 0.742 5.062 4.320 -0.000 0.000 0.253 53 K C -0.293 176.310 176.600 0.005 0.000 0.953 53 K CA 0.083 56.342 56.287 -0.046 0.000 0.863 53 K CB 1.425 33.885 32.500 -0.065 0.000 1.111 53 K HN 0.784 nan 8.250 nan 0.000 0.431 54 G N 2.696 111.509 108.800 0.023 0.000 2.298 54 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.309 54 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.309 54 G C -1.675 173.246 174.900 0.035 0.000 1.279 54 G CA -0.936 44.188 45.100 0.040 0.000 1.042 54 G HN 0.544 nan 8.290 nan 0.000 0.480 55 N N 1.389 120.112 118.700 0.039 0.000 2.335 55 N HA 0.518 5.258 4.740 -0.000 0.000 0.304 55 N C 0.159 175.690 175.510 0.036 0.000 1.135 55 N CA -0.352 52.719 53.050 0.034 0.000 0.817 55 N CB 1.232 39.737 38.487 0.030 0.000 1.294 55 N HN 0.700 nan 8.380 nan 0.000 0.497 56 N N -0.167 118.553 118.700 0.034 0.000 2.754 56 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 56 N C -0.731 174.801 175.510 0.037 0.000 1.093 56 N CA 0.620 53.690 53.050 0.032 0.000 0.699 56 N CB -1.413 37.090 38.487 0.026 0.000 1.016 56 N HN 0.570 nan 8.380 nan 0.000 0.552 57 I N 0.540 121.135 120.570 0.043 0.000 2.472 57 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 57 I C 0.667 176.818 176.117 0.056 0.000 1.016 57 I CA 0.054 61.383 61.300 0.048 0.000 1.348 57 I CB 1.288 39.315 38.000 0.045 0.000 1.417 57 I HN -0.112 nan 8.210 nan 0.000 0.521 58 T N 7.041 121.634 114.554 0.064 0.000 2.833 58 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 58 T C -0.720 174.048 174.700 0.112 0.000 1.015 58 T CA -0.330 61.819 62.100 0.082 0.000 0.963 58 T CB 0.981 69.886 68.868 0.062 0.000 0.955 58 T HN 0.229 nan 8.240 nan 0.000 0.449 59 L N 5.083 126.388 121.223 0.137 0.000 2.316 59 L HA 0.731 5.071 4.340 -0.000 0.000 0.280 59 L C -1.543 175.476 176.870 0.248 0.000 1.006 59 L CA -0.828 54.104 54.840 0.154 0.000 0.836 59 L CB 0.502 42.622 42.059 0.102 0.000 1.221 59 L HN 0.594 nan 8.230 nan 0.000 0.418 60 F N 6.603 126.611 119.950 0.096 0.000 2.460 60 F HA 0.652 5.179 4.527 0.000 0.000 0.341 60 F C -1.036 174.841 175.800 0.128 0.000 1.130 60 F CA -0.793 57.297 58.000 0.151 0.000 0.962 60 F CB 1.001 40.066 39.000 0.109 0.000 1.171 60 F HN 0.332 nan 8.300 nan 0.000 0.436 61 I N 6.785 127.123 120.570 -0.387 0.000 2.382 61 I HA 0.475 4.645 4.170 -0.000 0.000 0.285 61 I C 0.369 176.112 176.117 -0.623 0.000 1.007 61 I CA -0.671 60.376 61.300 -0.420 0.000 1.142 61 I CB 1.239 39.111 38.000 -0.213 0.000 1.289 61 I HN 0.785 nan 8.210 nan 0.000 0.453 62 A N 4.972 127.395 122.820 -0.661 0.000 2.262 62 A HA 0.238 4.558 4.320 -0.000 0.000 0.273 62 A C -0.094 177.379 177.584 -0.184 0.000 1.202 62 A CA -0.243 51.543 52.037 -0.419 0.000 0.811 62 A CB 0.204 19.108 19.000 -0.160 0.000 1.159 62 A HN 0.643 nan 8.150 nan 0.000 0.505 63 D N 0.034 120.397 120.400 -0.063 0.000 2.361 63 D HA 0.318 4.958 4.640 -0.000 0.000 0.239 63 D C -0.207 176.070 176.300 -0.039 0.000 1.200 63 D CA 0.812 54.786 54.000 -0.044 0.000 0.915 63 D CB 0.175 40.978 40.800 0.005 0.000 1.170 63 D HN 0.466 nan 8.370 nan 0.000 0.444 64 D N -0.879 119.499 120.400 -0.036 0.000 2.772 64 D HA -0.149 4.491 4.640 -0.000 0.000 0.233 64 D C -0.870 175.416 176.300 -0.023 0.000 1.143 64 D CA 0.407 54.395 54.000 -0.020 0.000 0.700 64 D CB -1.212 39.587 40.800 -0.002 0.000 1.076 64 D HN 0.004 nan 8.370 nan 0.000 0.430 65 V N 0.383 120.270 119.914 -0.045 0.000 2.472 65 V HA 0.346 4.466 4.120 -0.000 0.000 0.290 65 V C 0.533 176.605 176.094 -0.036 0.000 1.037 65 V CA -0.347 61.927 62.300 -0.043 0.000 0.908 65 V CB 2.153 33.935 31.823 -0.068 0.000 0.985 65 V HN -0.022 nan 8.190 nan 0.000 0.454 66 E N 4.660 124.847 120.200 -0.022 0.000 2.185 66 E HA 0.616 4.966 4.350 -0.000 0.000 0.261 66 E C -1.274 175.326 176.600 0.001 0.000 0.879 66 E CA -0.310 56.083 56.400 -0.012 0.000 0.756 66 E CB 2.096 31.792 29.700 -0.007 0.000 1.152 66 E HN 0.551 nan 8.360 nan 0.000 0.416 67 I N 3.405 123.983 120.570 0.013 0.000 2.498 67 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 67 I C -0.691 175.461 176.117 0.059 0.000 1.032 67 I CA -0.652 60.674 61.300 0.044 0.000 1.073 67 I CB 1.750 39.774 38.000 0.041 0.000 1.251 67 I HN 0.403 nan 8.210 nan 0.000 0.426 68 M N 5.223 124.880 119.600 0.095 0.000 2.151 68 M HA 0.469 4.949 4.480 -0.000 0.000 0.290 68 M C 0.268 176.627 176.300 0.099 0.000 0.965 68 M CA -0.045 55.309 55.300 0.089 0.000 0.930 68 M CB 1.585 34.244 32.600 0.099 0.000 1.560 68 M HN 0.843 nan 8.290 nan 0.000 0.438 69 G N 3.700 112.534 108.800 0.057 0.000 2.248 69 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.263 69 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.263 69 G C -0.918 173.994 174.900 0.021 0.000 1.082 69 G CA 0.151 45.264 45.100 0.023 0.000 0.863 69 G HN 0.709 nan 8.290 nan 0.000 0.495 70 L N 0.400 121.659 121.223 0.060 0.000 2.305 70 L HA 0.726 5.066 4.340 -0.000 0.000 0.281 70 L C 0.191 177.083 176.870 0.036 0.000 1.085 70 L CA -0.695 54.192 54.840 0.078 0.000 0.813 70 L CB 1.737 43.882 42.059 0.143 0.000 1.157 70 L HN 0.123 nan 8.230 nan 0.000 0.436 71 V N 5.310 125.233 119.914 0.015 0.000 2.370 71 V HA 0.400 4.520 4.120 -0.000 0.000 0.283 71 V C -0.292 175.822 176.094 0.034 0.000 1.023 71 V CA -0.454 61.853 62.300 0.012 0.000 0.857 71 V CB 1.104 32.921 31.823 -0.011 0.000 0.985 71 V HN 0.952 nan 8.190 nan 0.000 0.443 72 C N 4.684 124.004 119.300 0.033 0.000 2.431 72 C HA 0.751 5.211 4.460 -0.000 0.000 0.321 72 C C 0.041 175.039 174.990 0.012 0.000 1.202 72 C CA -0.277 58.766 59.018 0.041 0.000 1.398 72 C CB 1.089 28.860 27.740 0.052 0.000 2.047 72 C HN 0.888 nan 8.230 nan 0.000 0.465 73 S N 6.236 121.940 115.700 0.007 0.000 2.498 73 S HA 0.765 5.235 4.470 -0.000 0.000 0.317 73 S C -1.176 173.372 174.600 -0.087 0.000 1.090 73 S CA -0.488 57.676 58.200 -0.061 0.000 1.089 73 S CB 0.422 63.602 63.200 -0.033 0.000 0.997 73 S HN 0.755 nan 8.310 nan 0.000 0.470 74 L N 6.124 127.247 121.223 -0.166 0.000 2.356 74 L HA 0.577 4.917 4.340 -0.000 0.000 0.277 74 L C 0.209 176.925 176.870 -0.257 0.000 0.996 74 L CA -0.885 53.889 54.840 -0.110 0.000 0.822 74 L CB 1.608 43.656 42.059 -0.018 0.000 1.256 74 L HN 0.692 nan 8.230 nan 0.000 0.413 75 H N 0.766 119.850 119.070 0.024 0.000 2.669 75 H HA 0.247 4.803 4.556 -0.000 0.000 0.318 75 H C -0.190 175.151 175.328 0.022 0.000 1.429 75 H CA -0.720 55.338 56.048 0.018 0.000 1.460 75 H CB 1.747 31.514 29.762 0.008 0.000 1.784 75 H HN 0.430 nan 8.280 nan 0.000 0.750 76 S N 0.547 116.345 115.700 0.164 0.000 2.552 76 S HA -0.073 4.397 4.470 -0.000 0.000 0.289 76 S C 0.090 174.735 174.600 0.075 0.000 1.304 76 S CA 0.055 58.309 58.200 0.091 0.000 1.063 76 S CB -0.391 62.854 63.200 0.074 0.000 0.848 76 S HN 0.653 nan 8.310 nan 0.000 0.499 77 D N 1.055 121.488 120.400 0.056 0.000 3.012 77 D HA -0.163 4.477 4.640 -0.000 0.000 0.222 77 D C -0.207 176.124 176.300 0.050 0.000 1.167 77 D CA 0.704 54.731 54.000 0.046 0.000 0.854 77 D CB -1.953 38.870 40.800 0.038 0.000 1.107 77 D HN 0.392 nan 8.370 nan 0.000 0.421 78 C N 0.729 120.066 119.300 0.062 0.000 2.358 78 C HA 0.709 5.169 4.460 -0.000 0.000 0.354 78 C C 0.777 175.803 174.990 0.060 0.000 1.183 78 C CA -0.293 58.764 59.018 0.065 0.000 2.150 78 C CB 1.709 29.501 27.740 0.086 0.000 2.361 78 C HN 0.464 nan 8.230 nan 0.000 0.535 79 S N 1.565 117.301 115.700 0.061 0.000 2.548 79 S HA 0.718 5.188 4.470 -0.000 0.000 0.276 79 S C -1.342 173.306 174.600 0.079 0.000 1.129 79 S CA -0.605 57.636 58.200 0.069 0.000 0.931 79 S CB 1.347 64.581 63.200 0.057 0.000 1.068 79 S HN 0.637 nan 8.310 nan 0.000 0.480 80 L N 2.341 123.622 121.223 0.097 0.000 2.313 80 L HA 0.604 4.944 4.340 -0.000 0.000 0.283 80 L C -0.874 176.084 176.870 0.147 0.000 1.013 80 L CA -0.092 54.809 54.840 0.102 0.000 0.816 80 L CB 1.430 43.541 42.059 0.087 0.000 1.236 80 L HN 0.900 nan 8.230 nan 0.000 0.419 81 Q N 6.271 126.161 119.800 0.150 0.000 2.310 81 Q HA 0.583 4.922 4.340 -0.000 0.000 0.270 81 Q C -1.310 174.790 176.000 0.166 0.000 1.025 81 Q CA -0.355 55.590 55.803 0.238 0.000 0.772 81 Q CB 2.625 31.505 28.738 0.236 0.000 1.253 81 Q HN 0.624 nan 8.270 nan 0.000 0.450 82 I N 2.929 123.577 120.570 0.129 0.000 2.411 82 I HA 0.195 4.365 4.170 -0.000 0.000 0.284 82 I C 0.067 176.202 176.117 0.030 0.000 1.012 82 I CA -0.783 60.545 61.300 0.047 0.000 1.119 82 I CB 1.316 39.308 38.000 -0.012 0.000 1.261 82 I HN 0.400 nan 8.210 nan 0.000 0.448 83 Q N 3.443 123.293 119.800 0.082 0.000 2.526 83 Q HA 0.470 4.810 4.340 -0.000 0.000 0.207 83 Q C 0.177 176.202 176.000 0.042 0.000 1.078 83 Q CA -0.349 55.512 55.803 0.096 0.000 1.041 83 Q CB 0.885 29.696 28.738 0.122 0.000 1.228 83 Q HN 0.717 nan 8.270 nan 0.000 0.603 84 A N 0.776 123.628 122.820 0.053 0.000 2.340 84 A HA 0.321 4.641 4.320 -0.000 0.000 0.268 84 A C 0.287 177.893 177.584 0.037 0.000 1.100 84 A CA -0.118 51.936 52.037 0.028 0.000 0.803 84 A CB 0.287 19.311 19.000 0.040 0.000 1.043 84 A HN 0.698 nan 8.150 nan 0.000 0.488 85 K N -0.462 119.951 120.400 0.021 0.000 3.509 85 K HA -0.117 4.203 4.320 -0.000 0.000 0.302 85 K C 0.054 176.677 176.600 0.038 0.000 1.355 85 K CA 1.261 57.567 56.287 0.032 0.000 0.953 85 K CB -2.478 30.052 32.500 0.050 0.000 1.321 85 K HN 0.760 nan 8.250 nan 0.000 0.461 86 T N 2.525 117.095 114.554 0.026 0.000 2.907 86 T HA 0.273 4.623 4.350 -0.000 0.000 0.298 86 T C 0.522 175.218 174.700 -0.008 0.000 1.017 86 T CA 0.353 62.464 62.100 0.019 0.000 1.118 86 T CB 1.198 70.070 68.868 0.006 0.000 0.948 86 T HN 0.303 nan 8.240 nan 0.000 0.531 87 T N 1.415 115.958 114.554 -0.019 0.000 2.856 87 T HA 0.794 5.144 4.350 -0.000 0.000 0.283 87 T C -0.546 174.118 174.700 -0.059 0.000 1.008 87 T CA -1.028 61.052 62.100 -0.034 0.000 0.997 87 T CB 1.033 69.876 68.868 -0.041 0.000 0.992 87 T HN 0.472 nan 8.240 nan 0.000 0.454 88 M N 1.985 121.567 119.600 -0.030 0.000 2.324 88 M HA 0.561 5.041 4.480 -0.000 0.000 0.288 88 M C 0.598 176.977 176.300 0.130 0.000 1.097 88 M CA -0.764 54.533 55.300 -0.005 0.000 0.928 88 M CB 2.628 35.186 32.600 -0.069 0.000 1.648 88 M HN 0.976 nan 8.290 nan 0.000 0.460 89 G N 1.464 110.395 108.800 0.218 0.000 2.582 89 G HA2 0.317 4.277 3.960 -0.000 0.000 0.232 89 G HA3 0.317 4.277 3.960 -0.000 0.000 0.232 89 G C -0.410 174.744 174.900 0.424 0.000 1.458 89 G CA -0.744 44.517 45.100 0.268 0.000 1.062 89 G HN 0.796 nan 8.290 nan 0.000 0.566 90 N N -0.241 118.732 118.700 0.454 0.000 2.492 90 N HA 0.459 5.199 4.740 -0.000 0.000 0.260 90 N C 0.224 175.465 175.510 -0.449 0.000 1.215 90 N CA 0.654 53.713 53.050 0.014 0.000 0.923 90 N CB 0.844 39.255 38.487 -0.127 0.000 1.092 90 N HN 0.787 nan 8.380 nan 0.000 0.448 91 G N 0.534 108.945 108.800 -0.648 0.000 2.320 91 G HA2 0.227 4.186 3.960 -0.000 0.000 0.296 91 G HA3 0.227 4.186 3.960 -0.000 0.000 0.296 91 G C -1.944 172.665 174.900 -0.485 0.000 1.306 91 G CA -0.641 43.752 45.100 -1.179 0.000 0.836 91 G HN 0.530 nan 8.290 nan 0.000 0.517 92 E N -0.902 119.129 120.200 -0.281 0.000 2.292 92 E HA 0.691 5.041 4.350 -0.000 0.000 0.272 92 E C -1.295 175.384 176.600 0.131 0.000 0.881 92 E CA -0.763 55.627 56.400 -0.017 0.000 0.754 92 E CB 2.125 31.806 29.700 -0.031 0.000 1.201 92 E HN 0.446 nan 8.360 nan 0.000 0.425 93 I N 2.809 123.461 120.570 0.137 0.000 2.466 93 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 93 I C -0.890 175.284 176.117 0.095 0.000 1.026 93 I CA -0.545 60.836 61.300 0.135 0.000 1.078 93 I CB 2.429 40.514 38.000 0.143 0.000 1.249 93 I HN 0.441 nan 8.210 nan 0.000 0.429 94 T N 6.898 121.506 114.554 0.091 0.000 2.841 94 T HA 0.648 4.998 4.350 -0.000 0.000 0.285 94 T C -0.403 174.359 174.700 0.104 0.000 0.991 94 T CA -0.375 61.783 62.100 0.097 0.000 0.966 94 T CB 1.294 70.217 68.868 0.091 0.000 0.962 94 T HN 0.258 nan 8.240 nan 0.000 0.438 95 I N 2.402 123.054 120.570 0.136 0.000 2.498 95 I HA 0.816 4.986 4.170 -0.000 0.000 0.290 95 I C 0.013 176.250 176.117 0.200 0.000 1.032 95 I CA -0.929 60.449 61.300 0.129 0.000 1.073 95 I CB 1.739 39.800 38.000 0.102 0.000 1.251 95 I HN 0.767 nan 8.210 nan 0.000 0.426 96 A N 3.832 126.712 122.820 0.101 0.000 2.534 96 A HA 0.681 5.001 4.320 -0.000 0.000 0.300 96 A C -0.376 177.214 177.584 0.010 0.000 1.223 96 A CA -0.511 51.548 52.037 0.037 0.000 0.666 96 A CB 1.052 19.947 19.000 -0.174 0.000 1.316 96 A HN 0.775 nan 8.150 nan 0.000 0.468 97 E N 0.623 120.810 120.200 -0.022 0.000 2.476 97 E HA -0.205 4.145 4.350 -0.000 0.000 0.251 97 E C -0.510 176.108 176.600 0.029 0.000 1.130 97 E CA 0.631 57.034 56.400 0.004 0.000 0.736 97 E CB -1.417 28.289 29.700 0.010 0.000 1.298 97 E HN 0.848 nan 8.360 nan 0.000 0.400 98 K N -2.844 117.580 120.400 0.040 0.000 3.356 98 K HA -0.251 4.069 4.320 -0.000 0.000 0.270 98 K C 0.073 176.697 176.600 0.040 0.000 0.901 98 K CA 1.455 57.769 56.287 0.044 0.000 0.688 98 K CB -2.177 30.344 32.500 0.035 0.000 1.460 98 K HN 0.364 nan 8.250 nan 0.000 0.458 99 G N -0.240 108.587 108.800 0.046 0.000 2.938 99 G HA2 0.635 4.595 3.960 -0.000 0.000 0.258 99 G HA3 0.635 4.595 3.960 -0.000 0.000 0.258 99 G C -1.048 173.880 174.900 0.046 0.000 1.356 99 G CA -0.686 44.439 45.100 0.042 0.000 1.052 99 G HN 0.132 nan 8.290 nan 0.000 0.550 100 K N -0.173 120.254 120.400 0.044 0.000 2.482 100 K HA 0.561 4.881 4.320 -0.000 0.000 0.251 100 K C -1.471 175.160 176.600 0.050 0.000 0.936 100 K CA -0.507 55.808 56.287 0.046 0.000 0.791 100 K CB 1.797 34.319 32.500 0.037 0.000 1.213 100 K HN 0.403 nan 8.250 nan 0.000 0.428 101 I N 2.400 123.005 120.570 0.057 0.000 2.499 101 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 101 I C -0.165 175.989 176.117 0.063 0.000 1.048 101 I CA -0.680 60.654 61.300 0.057 0.000 1.062 101 I CB 2.183 40.218 38.000 0.059 0.000 1.238 101 I HN 0.567 nan 8.210 nan 0.000 0.426 102 S N 6.680 122.415 115.700 0.059 0.000 2.536 102 S HA 0.795 5.265 4.470 -0.000 0.000 0.298 102 S C -0.804 173.832 174.600 0.059 0.000 1.083 102 S CA -0.765 57.476 58.200 0.070 0.000 0.995 102 S CB 2.298 65.543 63.200 0.075 0.000 1.058 102 S HN 0.465 nan 8.310 nan 0.000 0.488 103 I N 2.073 122.680 120.570 0.062 0.000 2.447 103 I HA 0.492 4.662 4.170 -0.000 0.000 0.287 103 I C 0.987 177.145 176.117 0.068 0.000 1.023 103 I CA -0.771 60.556 61.300 0.045 0.000 1.083 103 I CB 1.842 39.846 38.000 0.006 0.000 1.245 103 I HN 0.947 nan 8.210 nan 0.000 0.434 104 G N 5.599 114.447 108.800 0.080 0.000 2.570 104 G HA2 0.222 4.182 3.960 -0.000 0.000 0.276 104 G HA3 0.222 4.182 3.960 -0.000 0.000 0.276 104 G C -0.241 174.724 174.900 0.107 0.000 1.346 104 G CA -0.607 44.554 45.100 0.103 0.000 1.034 104 G HN 0.622 nan 8.290 nan 0.000 0.512 105 K N -0.343 120.131 120.400 0.123 0.000 2.185 105 K HA 0.260 4.580 4.320 -0.000 0.000 0.271 105 K C -0.355 176.344 176.600 0.165 0.000 1.013 105 K CA -0.010 56.350 56.287 0.121 0.000 0.943 105 K CB 1.085 33.648 32.500 0.106 0.000 0.998 105 K HN 0.436 nan 8.250 nan 0.000 0.468 106 D N -0.020 120.466 120.400 0.144 0.000 2.772 106 D HA -0.160 4.480 4.640 -0.000 0.000 0.233 106 D C -1.036 175.406 176.300 0.237 0.000 1.143 106 D CA 0.386 54.497 54.000 0.185 0.000 0.700 106 D CB -1.292 39.654 40.800 0.243 0.000 1.076 106 D HN 0.592 nan 8.370 nan 0.000 0.430 107 C N 0.555 119.956 119.300 0.168 0.000 2.459 107 C HA 0.654 5.114 4.460 -0.000 0.000 0.374 107 C C 0.954 175.982 174.990 0.063 0.000 1.241 107 C CA -0.662 58.444 59.018 0.147 0.000 2.352 107 C CB 0.960 28.737 27.740 0.063 0.000 2.490 107 C HN 0.541 nan 8.230 nan 0.000 0.583 108 M N 3.427 122.995 119.600 -0.052 0.000 1.999 108 M HA 0.465 4.945 4.480 -0.000 0.000 0.299 108 M C -1.756 174.441 176.300 -0.172 0.000 0.900 108 M CA -0.413 54.769 55.300 -0.196 0.000 0.904 108 M CB 0.272 32.579 32.600 -0.488 0.000 1.477 108 M HN 0.478 nan 8.290 nan 0.000 0.403 109 L N 4.117 125.257 121.223 -0.137 0.000 2.280 109 L HA 0.659 4.999 4.340 -0.000 0.000 0.287 109 L C 0.208 177.080 176.870 0.004 0.000 1.023 109 L CA 0.002 54.773 54.840 -0.115 0.000 0.819 109 L CB 1.395 43.231 42.059 -0.373 0.000 1.212 109 L HN 0.712 nan 8.230 nan 0.000 0.420 110 A N 2.585 125.449 122.820 0.073 0.000 2.304 110 A HA 0.425 4.745 4.320 -0.000 0.000 0.271 110 A C -0.016 177.665 177.584 0.162 0.000 1.091 110 A CA -0.499 51.561 52.037 0.040 0.000 0.812 110 A CB 0.036 19.076 19.000 0.067 0.000 1.056 110 A HN 0.649 nan 8.150 nan 0.000 0.489 111 H N -0.308 118.824 119.070 0.103 0.000 3.134 111 H HA 0.168 4.724 4.556 -0.000 0.000 0.326 111 H C 1.524 176.830 175.328 -0.038 0.000 1.017 111 H CA 1.786 57.847 56.048 0.023 0.000 1.359 111 H CB 0.154 29.912 29.762 -0.006 0.000 1.300 111 H HN 1.417 nan 8.280 nan 0.000 0.596 112 G N 2.342 111.120 108.800 -0.038 0.000 2.159 112 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.227 112 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.227 112 G C 0.044 174.865 174.900 -0.132 0.000 0.986 112 G CA 0.118 45.144 45.100 -0.124 0.000 0.651 112 G HN 0.817 nan 8.290 nan 0.000 0.523 113 Y N 0.198 120.494 120.300 -0.006 0.000 2.480 113 Y HA 0.697 5.247 4.550 0.000 0.000 0.338 113 Y C 0.353 176.251 175.900 -0.004 0.000 1.220 113 Y CA -0.535 57.555 58.100 -0.015 0.000 1.430 113 Y CB 0.891 39.347 38.460 -0.006 0.000 1.311 113 Y HN 0.232 nan 8.280 nan 0.000 0.575 114 E N 4.228 124.515 120.200 0.145 0.000 2.241 114 E HA 0.554 4.904 4.350 -0.000 0.000 0.263 114 E C -1.847 174.839 176.600 0.143 0.000 0.882 114 E CA -0.735 55.725 56.400 0.101 0.000 0.769 114 E CB 1.278 30.997 29.700 0.032 0.000 1.185 114 E HN 0.850 nan 8.360 nan 0.000 0.415 115 I N 4.730 125.396 120.570 0.160 0.000 2.533 115 I HA 0.508 4.678 4.170 -0.000 0.000 0.290 115 I C -0.623 175.553 176.117 0.097 0.000 1.056 115 I CA -0.729 60.645 61.300 0.124 0.000 1.057 115 I CB 1.874 39.951 38.000 0.128 0.000 1.240 115 I HN 0.482 nan 8.210 nan 0.000 0.423 116 R N 4.066 124.612 120.500 0.077 0.000 2.629 116 R HA 0.386 4.726 4.340 -0.000 0.000 0.266 116 R C -0.908 175.427 176.300 0.057 0.000 1.051 116 R CA -0.839 55.301 56.100 0.067 0.000 0.895 116 R CB 1.044 31.379 30.300 0.058 0.000 1.246 116 R HN 0.601 nan 8.270 nan 0.000 0.459 117 N N 0.985 119.716 118.700 0.052 0.000 2.236 117 N HA 0.001 4.741 4.740 -0.000 0.000 0.196 117 N C -0.743 174.785 175.510 0.031 0.000 1.114 117 N CA 0.049 53.126 53.050 0.045 0.000 0.859 117 N CB 1.096 39.611 38.487 0.047 0.000 0.982 117 N HN 0.628 nan 8.380 nan 0.000 0.493 118 T N -0.912 113.654 114.554 0.020 0.000 2.894 118 T HA 0.262 4.612 4.350 -0.000 0.000 0.309 118 T C -0.916 173.774 174.700 -0.016 0.000 1.208 118 T CA -0.518 61.576 62.100 -0.010 0.000 1.016 118 T CB 1.549 70.395 68.868 -0.036 0.000 1.192 118 T HN -0.155 nan 8.240 nan 0.000 0.491 119 D N 2.969 123.347 120.400 -0.036 0.000 2.349 119 D HA 0.105 4.745 4.640 -0.000 0.000 0.215 119 D C 1.385 177.655 176.300 -0.051 0.000 1.016 119 D CA 0.229 54.217 54.000 -0.020 0.000 0.870 119 D CB 0.172 40.962 40.800 -0.016 0.000 0.917 119 D HN 0.524 nan 8.370 nan 0.000 0.524 120 M N -0.395 119.109 119.600 -0.161 0.000 2.909 120 M HA -0.219 4.261 4.480 -0.000 0.000 0.182 120 M C -0.530 175.333 176.300 -0.728 0.000 0.642 120 M CA 1.466 56.534 55.300 -0.387 0.000 0.695 120 M CB -1.519 30.867 32.600 -0.355 0.000 2.505 120 M HN 0.246 nan 8.290 nan 0.000 0.282 121 H N -0.801 118.217 119.070 -0.086 0.000 2.930 121 H HA 0.553 5.109 4.556 -0.000 0.000 0.371 121 H C -2.358 172.873 175.328 -0.162 0.000 1.169 121 H CA -1.403 54.585 56.048 -0.099 0.000 1.157 121 H CB 1.956 31.677 29.762 -0.068 0.000 1.789 121 H HN 0.007 nan 8.280 nan 0.000 0.547 122 P HA 0.307 nan 4.420 nan 0.000 0.279 122 P C -0.273 176.766 177.300 -0.436 0.000 1.239 122 P CA -0.207 62.658 63.100 -0.393 0.000 0.789 122 P CB 1.338 32.682 31.700 -0.593 0.000 0.933 123 I N 3.291 123.585 120.570 -0.460 0.000 2.433 123 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 123 I C -0.312 175.561 176.117 -0.407 0.000 1.001 123 I CA -0.921 60.185 61.300 -0.323 0.000 1.119 123 I CB 1.207 39.119 38.000 -0.147 0.000 1.289 123 I HN 0.291 nan 8.210 nan 0.000 0.438 124 Y N 3.092 123.378 120.300 -0.023 0.000 2.487 124 Y HA 0.397 4.947 4.550 -0.000 0.000 0.337 124 Y C 0.586 176.482 175.900 -0.008 0.000 1.076 124 Y CA -0.881 57.209 58.100 -0.018 0.000 1.115 124 Y CB 1.744 40.196 38.460 -0.013 0.000 1.235 124 Y HN 0.423 nan 8.280 nan 0.000 0.468 125 S N 1.610 117.409 115.700 0.166 0.000 2.523 125 S HA 0.121 4.591 4.470 -0.000 0.000 0.275 125 S C 0.752 175.402 174.600 0.084 0.000 1.281 125 S CA -0.563 57.694 58.200 0.095 0.000 1.050 125 S CB 0.365 63.606 63.200 0.070 0.000 0.937 125 S HN 0.683 nan 8.310 nan 0.000 0.492 126 L N 4.751 126.008 121.223 0.057 0.000 2.275 126 L HA 0.108 4.448 4.340 -0.000 0.000 0.215 126 L C 2.342 179.226 176.870 0.023 0.000 1.119 126 L CA 1.619 56.480 54.840 0.035 0.000 0.790 126 L CB -0.915 41.160 42.059 0.025 0.000 0.919 126 L HN 0.917 nan 8.230 nan 0.000 0.443 127 E N -0.086 120.131 120.200 0.028 0.000 2.072 127 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 127 E C 0.850 177.462 176.600 0.020 0.000 0.982 127 E CA 1.271 57.683 56.400 0.021 0.000 0.803 127 E CB 0.192 29.905 29.700 0.022 0.000 0.755 127 E HN 0.652 nan 8.360 nan 0.000 0.453 128 N N -1.829 116.888 118.700 0.029 0.000 2.184 128 N HA 0.106 4.846 4.740 -0.000 0.000 0.234 128 N C 0.862 176.389 175.510 0.029 0.000 1.282 128 N CA 0.639 53.705 53.050 0.027 0.000 0.877 128 N CB 0.639 39.145 38.487 0.032 0.000 1.184 128 N HN 0.187 nan 8.380 nan 0.000 0.510 129 G N -0.004 108.814 108.800 0.030 0.000 2.196 129 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.268 129 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.268 129 G C -0.265 174.676 174.900 0.068 0.000 0.975 129 G CA 0.641 45.744 45.100 0.005 0.000 0.648 129 G HN 0.438 nan 8.290 nan 0.000 0.538 130 E N 0.246 120.517 120.200 0.119 0.000 2.373 130 E HA 0.295 4.645 4.350 -0.000 0.000 0.263 130 E C 0.843 177.607 176.600 0.273 0.000 1.073 130 E CA -0.666 55.841 56.400 0.178 0.000 0.894 130 E CB 0.852 30.629 29.700 0.128 0.000 1.008 130 E HN 0.462 nan 8.360 nan 0.000 0.420 131 R N 2.005 122.673 120.500 0.281 0.000 2.590 131 R HA 0.094 4.434 4.340 -0.000 0.000 0.274 131 R C 0.995 177.288 176.300 -0.012 0.000 1.061 131 R CA 0.184 56.287 56.100 0.005 0.000 1.081 131 R CB 0.193 30.348 30.300 -0.242 0.000 0.984 131 R HN 0.619 nan 8.270 nan 0.000 0.448 132 I N 0.382 120.898 120.570 -0.090 0.000 4.338 132 I HA 0.227 4.397 4.170 -0.000 0.000 0.329 132 I C -0.104 175.994 176.117 -0.032 0.000 1.378 132 I CA -0.538 60.759 61.300 -0.005 0.000 1.170 132 I CB 0.444 38.450 38.000 0.011 0.000 1.206 132 I HN 0.421 nan 8.210 nan 0.000 0.432 133 N N 0.581 119.198 118.700 -0.138 0.000 2.598 133 N HA 0.123 4.863 4.740 -0.000 0.000 0.309 133 N C -0.375 175.062 175.510 -0.121 0.000 1.645 133 N CA -0.417 52.574 53.050 -0.099 0.000 0.936 133 N CB -0.449 37.972 38.487 -0.110 0.000 1.323 133 N HN 0.250 nan 8.380 nan 0.000 0.497 134 H N 0.496 119.544 119.070 -0.038 0.000 2.972 134 H HA 0.094 4.650 4.556 -0.000 0.000 0.343 134 H C 1.173 176.489 175.328 -0.021 0.000 1.054 134 H CA 0.922 56.952 56.048 -0.030 0.000 1.412 134 H CB 0.766 30.518 29.762 -0.015 0.000 1.385 134 H HN 0.422 nan 8.280 nan 0.000 0.600 135 G N 2.416 111.268 108.800 0.085 0.000 2.559 135 G HA2 0.155 4.115 3.960 -0.000 0.000 0.235 135 G HA3 0.155 4.115 3.960 -0.000 0.000 0.235 135 G C -0.333 174.606 174.900 0.065 0.000 1.266 135 G CA -0.197 44.935 45.100 0.052 0.000 0.847 135 G HN 0.535 nan 8.290 nan 0.000 0.583 136 K N 0.783 121.212 120.400 0.048 0.000 2.523 136 K HA 0.200 4.520 4.320 -0.000 0.000 0.257 136 K C -1.308 175.316 176.600 0.039 0.000 0.932 136 K CA -0.965 55.348 56.287 0.042 0.000 0.812 136 K CB 2.127 34.652 32.500 0.041 0.000 1.326 136 K HN 0.396 nan 8.250 nan 0.000 0.433 137 D N 1.255 121.676 120.400 0.035 0.000 2.449 137 D HA 0.051 4.691 4.640 -0.000 0.000 0.236 137 D C -0.391 175.933 176.300 0.039 0.000 1.149 137 D CA 0.165 54.187 54.000 0.036 0.000 0.878 137 D CB 0.835 41.654 40.800 0.031 0.000 1.198 137 D HN 0.002 nan 8.370 nan 0.000 0.446 138 V N 3.261 123.201 119.914 0.043 0.000 2.417 138 V HA 0.272 4.392 4.120 -0.000 0.000 0.291 138 V C 0.006 176.127 176.094 0.044 0.000 1.024 138 V CA -0.736 61.590 62.300 0.044 0.000 0.861 138 V CB 1.620 33.472 31.823 0.048 0.000 0.985 138 V HN 0.328 nan 8.190 nan 0.000 0.436 139 I N 6.317 126.913 120.570 0.044 0.000 2.390 139 I HA 0.462 4.632 4.170 -0.000 0.000 0.283 139 I C -0.225 175.922 176.117 0.051 0.000 1.016 139 I CA -0.373 60.956 61.300 0.047 0.000 1.151 139 I CB 1.590 39.617 38.000 0.045 0.000 1.293 139 I HN 0.458 nan 8.210 nan 0.000 0.458 140 I N 5.563 126.162 120.570 0.050 0.000 2.330 140 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 140 I C 1.146 177.304 176.117 0.068 0.000 1.001 140 I CA -0.321 61.008 61.300 0.049 0.000 1.193 140 I CB 1.630 39.646 38.000 0.027 0.000 1.345 140 I HN 0.581 nan 8.210 nan 0.000 0.461 141 G N 5.361 114.211 108.800 0.083 0.000 2.631 141 G HA2 0.070 4.030 3.960 -0.000 0.000 0.271 141 G HA3 0.070 4.030 3.960 -0.000 0.000 0.271 141 G C 0.116 175.100 174.900 0.140 0.000 1.302 141 G CA -0.526 44.639 45.100 0.107 0.000 1.002 141 G HN 0.576 nan 8.290 nan 0.000 0.519 142 N N -0.461 118.342 118.700 0.171 0.000 2.479 142 N HA 0.100 4.840 4.740 -0.000 0.000 0.257 142 N C 0.348 176.055 175.510 0.329 0.000 1.232 142 N CA 0.215 53.402 53.050 0.228 0.000 0.920 142 N CB 0.350 38.975 38.487 0.230 0.000 1.105 142 N HN 0.740 nan 8.380 nan 0.000 0.444 143 H N -1.142 118.055 119.070 0.211 0.000 2.672 143 H HA -0.153 4.403 4.556 -0.000 0.000 0.325 143 H C -1.429 174.210 175.328 0.519 0.000 1.158 143 H CA 0.207 56.394 56.048 0.232 0.000 1.134 143 H CB -1.210 28.460 29.762 -0.153 0.000 1.553 143 H HN 0.148 nan 8.280 nan 0.000 0.419 144 V N 2.247 122.377 119.914 0.360 0.000 2.459 144 V HA 0.230 4.350 4.120 -0.000 0.000 0.295 144 V C -0.136 175.933 176.094 -0.041 0.000 1.029 144 V CA -0.351 62.071 62.300 0.202 0.000 0.874 144 V CB 1.374 33.248 31.823 0.085 0.000 0.985 144 V HN 0.558 nan 8.190 nan 0.000 0.438 145 W N 7.357 128.230 121.300 -0.711 0.000 2.294 145 W HA 0.616 5.275 4.660 -0.001 0.000 0.314 145 W C -1.351 174.837 176.519 -0.552 0.000 1.044 145 W CA -1.679 55.068 57.345 -0.996 0.000 1.284 145 W CB 0.809 29.141 29.460 -1.879 0.000 1.231 145 W HN 0.384 nan 8.180 nan 0.000 0.419 146 L N 7.449 128.658 121.223 -0.023 0.000 2.264 146 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 146 L C 1.347 178.168 176.870 -0.082 0.000 1.044 146 L CA -0.729 54.029 54.840 -0.137 0.000 0.807 146 L CB 0.564 42.583 42.059 -0.067 0.000 1.192 146 L HN 0.596 nan 8.230 nan 0.000 0.425 147 G N 3.336 111.948 108.800 -0.314 0.000 2.647 147 G HA2 0.135 4.095 3.960 -0.000 0.000 0.271 147 G HA3 0.135 4.095 3.960 -0.000 0.000 0.271 147 G C 0.197 175.070 174.900 -0.045 0.000 1.300 147 G CA -0.675 44.322 45.100 -0.171 0.000 0.997 147 G HN 0.501 nan 8.290 nan 0.000 0.533 148 R N -0.151 120.340 120.500 -0.015 0.000 2.679 148 R HA -0.011 4.329 4.340 -0.000 0.000 0.268 148 R C 0.360 176.529 176.300 -0.219 0.000 1.044 148 R CA 0.238 56.312 56.100 -0.045 0.000 1.105 148 R CB -0.360 29.944 30.300 0.007 0.000 0.989 148 R HN 0.685 nan 8.270 nan 0.000 0.447 149 N N -1.054 117.517 118.700 -0.215 0.000 2.714 149 N HA -0.184 4.556 4.740 -0.000 0.000 0.252 149 N C -0.940 174.421 175.510 -0.248 0.000 1.014 149 N CA 0.511 53.363 53.050 -0.331 0.000 0.735 149 N CB -0.817 37.213 38.487 -0.762 0.000 0.924 149 N HN 0.241 nan 8.380 nan 0.000 0.540 150 V N 0.093 119.947 119.914 -0.099 0.000 2.567 150 V HA 0.409 4.529 4.120 -0.000 0.000 0.289 150 V C 0.817 176.919 176.094 0.013 0.000 1.049 150 V CA -0.074 62.200 62.300 -0.044 0.000 0.969 150 V CB 1.921 33.720 31.823 -0.040 0.000 0.995 150 V HN 0.218 nan 8.190 nan 0.000 0.471 151 T N 6.180 120.749 114.554 0.023 0.000 2.792 151 T HA 0.566 4.916 4.350 -0.000 0.000 0.280 151 T C -0.570 174.169 174.700 0.065 0.000 0.990 151 T CA -0.254 61.877 62.100 0.051 0.000 0.960 151 T CB 0.764 69.660 68.868 0.047 0.000 0.939 151 T HN 0.281 nan 8.240 nan 0.000 0.439 152 I N 5.027 125.641 120.570 0.073 0.000 2.382 152 I HA 0.397 4.567 4.170 -0.000 0.000 0.285 152 I C 0.068 176.231 176.117 0.077 0.000 1.007 152 I CA -0.497 60.846 61.300 0.071 0.000 1.142 152 I CB 0.991 39.025 38.000 0.057 0.000 1.289 152 I HN 0.477 nan 8.210 nan 0.000 0.453 153 L N 5.050 126.324 121.223 0.086 0.000 2.635 153 L HA 0.475 4.815 4.340 -0.000 0.000 0.250 153 L C 0.756 177.670 176.870 0.073 0.000 1.117 153 L CA -1.145 53.746 54.840 0.084 0.000 0.834 153 L CB 0.703 42.827 42.059 0.109 0.000 1.544 153 L HN 0.519 nan 8.230 nan 0.000 0.511 154 K N -0.273 120.166 120.400 0.066 0.000 2.355 154 K HA 0.313 4.633 4.320 -0.000 0.000 0.270 154 K C 0.739 177.371 176.600 0.052 0.000 1.003 154 K CA 0.210 56.530 56.287 0.054 0.000 0.957 154 K CB 0.234 32.761 32.500 0.045 0.000 0.939 154 K HN 0.744 nan 8.250 nan 0.000 0.482 155 G N 0.675 109.501 108.800 0.044 0.000 2.175 155 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.265 155 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.265 155 G C 0.015 174.932 174.900 0.028 0.000 0.979 155 G CA 0.180 45.300 45.100 0.035 0.000 0.663 155 G HN 0.486 nan 8.290 nan 0.000 0.533 156 V N 0.582 120.518 119.914 0.036 0.000 2.488 156 V HA 0.450 4.570 4.120 -0.000 0.000 0.277 156 V C 0.909 177.029 176.094 0.044 0.000 1.046 156 V CA -0.080 62.240 62.300 0.034 0.000 0.986 156 V CB 1.307 33.159 31.823 0.048 0.000 0.989 156 V HN 0.548 nan 8.190 nan 0.000 0.475 157 C N 7.753 127.081 119.300 0.047 0.000 2.322 157 C HA 0.673 5.133 4.460 -0.000 0.000 0.324 157 C C -0.234 174.812 174.990 0.093 0.000 1.284 157 C CA -0.714 58.339 59.018 0.059 0.000 1.606 157 C CB -0.595 27.172 27.740 0.044 0.000 2.251 157 C HN 0.797 nan 8.230 nan 0.000 0.502 158 I N 8.274 128.894 120.570 0.084 0.000 2.362 158 I HA 0.366 4.535 4.170 -0.000 0.000 0.289 158 I C -1.999 174.169 176.117 0.085 0.000 0.994 158 I CA -1.838 59.514 61.300 0.087 0.000 1.158 158 I CB 1.690 39.718 38.000 0.047 0.000 1.315 158 I HN 0.448 nan 8.210 nan 0.000 0.451 159 P HA 0.049 nan 4.420 nan 0.000 0.271 159 P C -0.815 176.552 177.300 0.111 0.000 1.233 159 P CA -0.328 62.831 63.100 0.098 0.000 0.789 159 P CB 0.347 32.106 31.700 0.099 0.000 0.951 160 N N 1.656 120.435 118.700 0.131 0.000 2.416 160 N HA -0.026 4.714 4.740 -0.000 0.000 0.246 160 N C 0.384 176.007 175.510 0.187 0.000 1.260 160 N CA 0.436 53.595 53.050 0.181 0.000 0.897 160 N CB -0.841 37.768 38.487 0.204 0.000 1.110 160 N HN 0.483 nan 8.380 nan 0.000 0.439 161 N N -0.385 118.455 118.700 0.234 0.000 2.642 161 N HA -0.187 4.553 4.740 -0.000 0.000 0.269 161 N C -1.872 173.780 175.510 0.237 0.000 1.073 161 N CA 0.373 53.551 53.050 0.213 0.000 0.748 161 N CB -0.773 37.704 38.487 -0.017 0.000 0.894 161 N HN 0.254 nan 8.380 nan 0.000 0.548 162 V N 1.117 121.188 119.914 0.262 0.000 2.962 162 V HA 0.676 4.796 4.120 -0.000 0.000 0.313 162 V C -0.068 176.025 176.094 -0.002 0.000 1.099 162 V CA -0.834 61.522 62.300 0.093 0.000 0.971 162 V CB 2.405 34.228 31.823 0.000 0.000 1.028 162 V HN 0.119 nan 8.190 nan 0.000 0.430 163 V N 3.705 123.528 119.914 -0.152 0.000 2.540 163 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 163 V C -0.470 175.370 176.094 -0.424 0.000 1.035 163 V CA -0.711 61.344 62.300 -0.407 0.000 0.873 163 V CB 1.847 33.384 31.823 -0.477 0.000 0.992 163 V HN 0.554 nan 8.190 nan 0.000 0.428 164 V N 3.422 123.044 119.914 -0.487 0.000 2.370 164 V HA 0.622 4.742 4.120 -0.000 0.000 0.283 164 V C 0.965 176.802 176.094 -0.427 0.000 1.023 164 V CA -0.346 61.723 62.300 -0.384 0.000 0.857 164 V CB 1.531 33.190 31.823 -0.273 0.000 0.985 164 V HN 1.009 nan 8.190 nan 0.000 0.443 165 G N 2.665 111.267 108.800 -0.329 0.000 2.544 165 G HA2 0.261 4.221 3.960 -0.000 0.000 0.242 165 G HA3 0.261 4.221 3.960 -0.000 0.000 0.242 165 G C 0.404 175.201 174.900 -0.173 0.000 1.247 165 G CA -0.004 44.931 45.100 -0.276 0.000 0.840 165 G HN 0.823 nan 8.290 nan 0.000 0.578 166 S N 0.918 116.546 115.700 -0.120 0.000 2.626 166 S HA -0.041 4.429 4.470 -0.000 0.000 0.303 166 S C 1.035 175.725 174.600 0.150 0.000 1.256 166 S CA 0.492 58.706 58.200 0.023 0.000 1.069 166 S CB -0.376 62.898 63.200 0.122 0.000 0.807 166 S HN 0.854 nan 8.310 nan 0.000 0.500 167 H N 0.732 119.776 119.070 -0.043 0.000 3.080 167 H HA -0.129 4.427 4.556 -0.000 0.000 0.254 167 H C 0.187 175.505 175.328 -0.018 0.000 1.179 167 H CA 1.014 57.050 56.048 -0.020 0.000 1.144 167 H CB -2.454 27.298 29.762 -0.016 0.000 1.261 167 H HN 0.628 nan 8.280 nan 0.000 0.333 168 T N 1.375 115.950 114.554 0.035 0.000 2.918 168 T HA 0.369 4.719 4.350 -0.000 0.000 0.302 168 T C 0.841 175.565 174.700 0.039 0.000 1.045 168 T CA -0.273 61.841 62.100 0.024 0.000 1.114 168 T CB 2.163 71.012 68.868 -0.032 0.000 0.965 168 T HN 0.044 nan 8.240 nan 0.000 0.540 169 V N 3.948 123.911 119.914 0.082 0.000 2.459 169 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 169 V C -0.699 175.501 176.094 0.176 0.000 1.029 169 V CA -0.836 61.533 62.300 0.115 0.000 0.874 169 V CB 1.572 33.469 31.823 0.123 0.000 0.985 169 V HN 0.539 nan 8.190 nan 0.000 0.438 170 L N 5.931 127.244 121.223 0.150 0.000 2.298 170 L HA 0.468 4.808 4.340 -0.000 0.000 0.284 170 L C 0.018 176.987 176.870 0.165 0.000 1.013 170 L CA -0.127 54.794 54.840 0.135 0.000 0.824 170 L CB 1.086 43.197 42.059 0.087 0.000 1.221 170 L HN 0.782 nan 8.230 nan 0.000 0.418 171 Y N 0.821 121.166 120.300 0.074 0.000 2.500 171 Y HA 0.557 5.107 4.550 -0.000 0.000 0.246 171 Y C 0.333 176.248 175.900 0.026 0.000 1.146 171 Y CA -0.668 57.458 58.100 0.043 0.000 1.230 171 Y CB 0.374 38.850 38.460 0.028 0.000 1.214 171 Y HN 0.370 nan 8.280 nan 0.000 0.526 172 K N 0.633 120.755 120.400 -0.462 0.000 2.508 172 K HA 0.532 4.852 4.320 -0.000 0.000 0.260 172 K C -0.921 175.513 176.600 -0.277 0.000 0.949 172 K CA -0.834 55.188 56.287 -0.442 0.000 0.834 172 K CB 2.396 34.419 32.500 -0.796 0.000 1.365 172 K HN 0.040 nan 8.250 nan 0.000 0.437 173 S N 1.490 117.052 115.700 -0.230 0.000 2.584 173 S HA 0.453 4.923 4.470 -0.000 0.000 0.273 173 S C -0.836 173.593 174.600 -0.285 0.000 1.311 173 S CA -0.342 57.786 58.200 -0.119 0.000 1.034 173 S CB 0.198 63.359 63.200 -0.066 0.000 0.939 173 S HN 0.295 nan 8.310 nan 0.000 0.513 174 F N 1.285 121.201 119.950 -0.055 0.000 2.538 174 F HA 0.447 4.974 4.527 0.000 0.000 0.325 174 F C 1.203 176.992 175.800 -0.017 0.000 1.066 174 F CA -0.810 57.166 58.000 -0.041 0.000 0.946 174 F CB 1.662 40.638 39.000 -0.041 0.000 1.199 174 F HN 0.569 nan 8.300 nan 0.000 0.473 175 K N -0.607 119.885 120.400 0.153 0.000 2.412 175 K HA 0.257 4.577 4.320 -0.000 0.000 0.202 175 K C -0.095 176.564 176.600 0.099 0.000 1.102 175 K CA 0.009 56.351 56.287 0.093 0.000 1.027 175 K CB 0.685 33.211 32.500 0.042 0.000 0.931 175 K HN 0.344 nan 8.250 nan 0.000 0.557 176 E N 3.778 124.055 120.200 0.129 0.000 2.152 176 E HA 0.223 4.573 4.350 -0.000 0.000 0.285 176 E C -2.276 174.376 176.600 0.087 0.000 1.043 176 E CA -2.097 54.362 56.400 0.099 0.000 0.839 176 E CB 1.527 31.288 29.700 0.102 0.000 1.069 176 E HN 0.176 nan 8.360 nan 0.000 0.399 177 P HA 0.161 nan 4.420 nan 0.000 0.282 177 P C -0.577 176.767 177.300 0.074 0.000 1.287 177 P CA -0.365 62.785 63.100 0.084 0.000 0.792 177 P CB 0.571 32.329 31.700 0.096 0.000 1.163 178 N N -3.162 115.588 118.700 0.083 0.000 2.758 178 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 178 N C -0.031 175.511 175.510 0.053 0.000 1.076 178 N CA 0.989 54.083 53.050 0.074 0.000 0.696 178 N CB -2.439 36.091 38.487 0.072 0.000 0.979 178 N HN 0.782 nan 8.380 nan 0.000 0.550 179 C N -3.813 115.508 119.300 0.035 0.000 3.236 179 C HA 0.834 5.294 4.460 -0.000 0.000 0.312 179 C C 0.159 175.116 174.990 -0.055 0.000 1.374 179 C CA -0.905 58.109 59.018 -0.006 0.000 1.455 179 C CB 1.861 29.590 27.740 -0.017 0.000 1.834 179 C HN 0.043 nan 8.230 nan 0.000 0.460 180 V N 1.837 121.697 119.914 -0.091 0.000 2.483 180 V HA 0.573 4.693 4.120 -0.000 0.000 0.295 180 V C -0.114 175.854 176.094 -0.210 0.000 1.035 180 V CA -0.257 61.946 62.300 -0.161 0.000 0.896 180 V CB 1.506 33.240 31.823 -0.148 0.000 0.986 180 V HN 0.789 nan 8.190 nan 0.000 0.447 181 I N 3.658 124.054 120.570 -0.290 0.000 2.465 181 I HA 0.852 5.022 4.170 -0.000 0.000 0.291 181 I C 0.057 176.018 176.117 -0.260 0.000 1.014 181 I CA -0.299 60.788 61.300 -0.355 0.000 1.093 181 I CB 1.869 39.496 38.000 -0.621 0.000 1.267 181 I HN 0.784 nan 8.210 nan 0.000 0.431 182 A N 4.099 126.816 122.820 -0.173 0.000 2.564 182 A HA 0.934 5.254 4.320 -0.000 0.000 0.291 182 A C -0.322 177.237 177.584 -0.041 0.000 1.102 182 A CA -0.136 51.835 52.037 -0.110 0.000 0.660 182 A CB 1.176 20.108 19.000 -0.113 0.000 1.283 182 A HN 1.326 nan 8.150 nan 0.000 0.430 183 G N -0.917 107.874 108.800 -0.016 0.000 2.757 183 G HA2 0.403 4.363 3.960 -0.000 0.000 0.638 183 G HA3 0.403 4.363 3.960 -0.000 0.000 0.638 183 G C -0.082 174.850 174.900 0.054 0.000 1.344 183 G CA 0.378 45.488 45.100 0.016 0.000 0.855 183 G HN 2.231 nan 8.290 nan 0.000 0.537 184 S N 0.983 116.719 115.700 0.059 0.000 2.779 184 S HA 0.711 5.181 4.470 -0.000 0.000 0.293 184 S C -1.563 173.083 174.600 0.076 0.000 1.150 184 S CA -0.273 57.977 58.200 0.083 0.000 1.057 184 S CB 0.994 64.228 63.200 0.058 0.000 1.021 184 S HN 0.931 nan 8.310 nan 0.000 0.485 185 P HA 0.388 nan 4.420 nan 0.000 0.271 185 P C -0.375 177.037 177.300 0.187 0.000 1.218 185 P CA -0.505 62.715 63.100 0.200 0.000 0.780 185 P CB 0.469 32.310 31.700 0.236 0.000 0.901 186 A N 2.813 125.772 122.820 0.232 0.000 2.546 186 A HA 0.352 4.672 4.320 -0.000 0.000 0.243 186 A C 0.540 178.293 177.584 0.281 0.000 1.063 186 A CA 0.278 52.428 52.037 0.188 0.000 0.757 186 A CB -0.469 18.645 19.000 0.190 0.000 0.991 186 A HN 0.711 nan 8.150 nan 0.000 0.503 187 K N 1.889 122.389 120.400 0.166 0.000 2.556 187 K HA 0.652 4.972 4.320 -0.000 0.000 0.274 187 K C -1.187 175.437 176.600 0.040 0.000 0.966 187 K CA -0.909 55.512 56.287 0.224 0.000 0.865 187 K CB 0.987 33.578 32.500 0.152 0.000 1.444 187 K HN 0.365 nan 8.250 nan 0.000 0.433 188 I N 2.245 122.870 120.570 0.092 0.000 2.741 188 I HA -0.097 4.073 4.170 -0.000 0.000 0.288 188 I C 0.512 176.623 176.117 -0.010 0.000 1.192 188 I CA 0.155 61.446 61.300 -0.015 0.000 1.426 188 I CB 1.038 39.071 38.000 0.055 0.000 1.367 188 I HN 0.548 nan 8.210 nan 0.000 0.563 189 V N 6.306 126.191 119.914 -0.049 0.000 3.497 189 V HA 0.230 4.350 4.120 -0.000 0.000 0.272 189 V C 0.240 176.314 176.094 -0.033 0.000 1.474 189 V CA 0.469 62.747 62.300 -0.036 0.000 1.025 189 V CB 0.298 32.088 31.823 -0.055 0.000 0.820 189 V HN 0.752 nan 8.190 nan 0.000 0.437 190 K N 0.572 120.948 120.400 -0.041 0.000 2.527 190 K HA 0.527 4.847 4.320 -0.000 0.000 0.260 190 K C -1.263 175.328 176.600 -0.015 0.000 0.937 190 K CA -0.519 55.754 56.287 -0.025 0.000 0.826 190 K CB 2.383 34.865 32.500 -0.030 0.000 1.359 190 K HN 0.183 nan 8.250 nan 0.000 0.434 191 E N 1.362 121.563 120.200 0.002 0.000 2.336 191 E HA 0.233 4.583 4.350 -0.000 0.000 0.267 191 E C -0.993 175.620 176.600 0.021 0.000 0.906 191 E CA -0.972 55.436 56.400 0.014 0.000 0.781 191 E CB 1.525 31.237 29.700 0.020 0.000 1.261 191 E HN 0.716 nan 8.360 nan 0.000 0.436 192 N N 0.761 119.479 118.700 0.031 0.000 2.756 192 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 192 N C -1.365 174.166 175.510 0.035 0.000 1.062 192 N CA 0.638 53.710 53.050 0.036 0.000 0.696 192 N CB -1.283 37.224 38.487 0.033 0.000 0.946 192 N HN 0.466 nan 8.380 nan 0.000 0.548 193 I N -3.688 116.907 120.570 0.041 0.000 3.206 193 I HA 0.918 5.088 4.170 -0.000 0.000 0.313 193 I C -0.340 175.809 176.117 0.053 0.000 1.103 193 I CA -1.325 60.002 61.300 0.046 0.000 0.985 193 I CB 2.023 40.056 38.000 0.054 0.000 1.240 193 I HN -0.115 nan 8.210 nan 0.000 0.464 194 V N 3.163 123.107 119.914 0.051 0.000 2.891 194 V HA 0.584 4.704 4.120 -0.000 0.000 0.304 194 V C -1.803 174.338 176.094 0.078 0.000 1.171 194 V CA -0.352 61.948 62.300 0.000 0.000 0.943 194 V CB 1.883 33.646 31.823 -0.100 0.000 1.037 194 V HN 1.066 nan 8.190 nan 0.000 0.427 195 W N 5.168 126.511 121.300 0.071 0.000 2.516 195 W HA 0.925 5.585 4.660 0.000 0.000 0.343 195 W C -0.284 176.301 176.519 0.110 0.000 1.094 195 W CA -0.501 56.915 57.345 0.118 0.000 1.250 195 W CB 1.570 31.172 29.460 0.237 0.000 1.308 195 W HN 0.944 nan 8.180 nan 0.000 0.588 196 G N 1.145 110.089 108.800 0.240 0.000 2.730 196 G HA2 0.453 4.413 3.960 -0.000 0.000 0.289 196 G HA3 0.453 4.413 3.960 -0.000 0.000 0.289 196 G C 0.057 175.041 174.900 0.141 0.000 1.341 196 G CA -0.971 44.148 45.100 0.032 0.000 0.932 196 G HN 0.536 nan 8.290 nan 0.000 0.481 197 R N -0.734 119.781 120.500 0.025 0.000 2.128 197 R HA 0.137 4.477 4.340 -0.000 0.000 0.211 197 R C -0.088 176.124 176.300 -0.147 0.000 1.067 197 R CA 0.427 56.502 56.100 -0.042 0.000 1.010 197 R CB 0.077 30.372 30.300 -0.009 0.000 0.922 197 R HN 0.185 nan 8.270 nan 0.000 0.457 198 K N 0.949 121.242 120.400 -0.179 0.000 2.234 198 K HA 0.243 4.563 4.320 -0.000 0.000 0.277 198 K C 0.654 176.983 176.600 -0.452 0.000 1.038 198 K CA 0.014 55.993 56.287 -0.512 0.000 0.888 198 K CB 1.268 33.245 32.500 -0.871 0.000 1.091 198 K HN -0.052 nan 8.250 nan 0.000 0.467 199 M N 1.486 120.845 119.600 -0.401 0.000 2.175 199 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 199 M C 1.077 177.289 176.300 -0.147 0.000 1.063 199 M CA 1.483 56.678 55.300 -0.176 0.000 1.119 199 M CB -0.279 32.277 32.600 -0.074 0.000 1.377 199 M HN 0.741 nan 8.290 nan 0.000 0.415 200 Y N -1.139 119.120 120.300 -0.068 0.000 2.716 200 Y HA -0.001 4.549 4.550 -0.000 0.000 0.302 200 Y C -0.043 175.744 175.900 -0.188 0.000 1.160 200 Y CA 0.028 58.051 58.100 -0.128 0.000 1.362 200 Y CB -2.227 36.130 38.460 -0.171 0.000 0.988 200 Y HN 0.215 nan 8.280 nan 0.000 0.546 201 H N 0.360 119.450 119.070 0.033 0.000 2.705 201 H HA 0.268 4.824 4.556 0.000 0.000 0.291 201 H C 1.025 176.375 175.328 0.037 0.000 1.085 201 H CA 0.050 56.139 56.048 0.067 0.000 1.357 201 H CB 1.264 31.031 29.762 0.008 0.000 1.419 201 H HN 0.225 nan 8.280 nan 0.000 0.462 202 S N 1.834 117.634 115.700 0.168 0.000 2.368 202 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 202 S C 1.139 175.790 174.600 0.084 0.000 1.030 202 S CA 1.331 59.595 58.200 0.105 0.000 0.999 202 S CB -0.025 63.232 63.200 0.095 0.000 0.844 202 S HN 0.798 nan 8.310 nan 0.000 0.459 203 T N -1.340 113.268 114.554 0.090 0.000 2.865 203 T HA 0.553 4.903 4.350 -0.000 0.000 0.294 203 T C 1.028 175.688 174.700 -0.066 0.000 1.119 203 T CA -0.699 61.411 62.100 0.017 0.000 1.007 203 T CB 1.451 70.369 68.868 0.083 0.000 1.225 203 T HN 0.152 nan 8.240 nan 0.000 0.515 204 M N 0.191 119.636 119.600 -0.258 0.000 2.159 204 M HA -0.033 4.447 4.480 -0.000 0.000 0.263 204 M C 1.468 177.596 176.300 -0.286 0.000 1.063 204 M CA 1.629 56.739 55.300 -0.316 0.000 1.110 204 M CB -1.246 31.085 32.600 -0.448 0.000 1.374 204 M HN 0.721 nan 8.290 nan 0.000 0.411 205 Y N 1.968 122.166 120.300 -0.171 0.000 2.465 205 Y HA -0.144 4.406 4.550 -0.000 0.000 0.289 205 Y C 1.716 177.608 175.900 -0.013 0.000 1.150 205 Y CA 0.950 58.979 58.100 -0.117 0.000 1.293 205 Y CB -0.667 37.700 38.460 -0.155 0.000 0.977 205 Y HN 0.444 nan 8.280 nan 0.000 0.556 206 D N -0.447 120.009 120.400 0.095 0.000 2.349 206 D HA -0.055 4.585 4.640 -0.000 0.000 0.215 206 D C -0.115 176.076 176.300 -0.181 0.000 1.016 206 D CA 0.588 54.646 54.000 0.096 0.000 0.870 206 D CB 0.050 40.998 40.800 0.247 0.000 0.917 206 D HN 0.292 nan 8.370 nan 0.000 0.524 207 D N 0.541 120.771 120.400 -0.284 0.000 2.427 207 D HA 0.152 4.792 4.640 -0.000 0.000 0.226 207 D C -1.775 174.435 176.300 -0.149 0.000 1.076 207 D CA -2.347 51.374 54.000 -0.465 0.000 0.849 207 D CB 2.099 42.649 40.800 -0.417 0.000 1.052 207 D HN -0.224 nan 8.370 nan 0.000 0.515 208 P HA -0.115 nan 4.420 nan 0.000 0.218 208 P C 1.170 178.438 177.300 -0.053 0.000 1.148 208 P CA 1.232 64.311 63.100 -0.034 0.000 0.822 208 P CB -0.010 31.681 31.700 -0.014 0.000 0.784 209 T N -3.788 110.728 114.554 -0.064 0.000 3.160 209 T HA 0.054 4.404 4.350 -0.000 0.000 0.257 209 T C 1.346 176.016 174.700 -0.050 0.000 1.147 209 T CA 0.552 62.616 62.100 -0.059 0.000 1.064 209 T CB -0.982 67.865 68.868 -0.035 0.000 0.949 209 T HN 0.057 nan 8.240 nan 0.000 0.526 210 L N 0.180 121.385 121.223 -0.030 0.000 2.640 210 L HA 0.317 4.656 4.340 -0.000 0.000 0.230 210 L C 2.233 179.038 176.870 -0.108 0.000 1.123 210 L CA -0.193 54.699 54.840 0.086 0.000 0.900 210 L CB -0.443 41.663 42.059 0.080 0.000 1.146 210 L HN 0.270 nan 8.230 nan 0.000 0.484 211 N N 1.499 120.025 118.700 -0.291 0.000 2.036 211 N HA -0.304 4.436 4.740 -0.000 0.000 0.199 211 N C 1.590 176.584 175.510 -0.859 0.000 1.036 211 N CA 2.246 54.879 53.050 -0.695 0.000 0.870 211 N CB -0.165 38.112 38.487 -0.351 0.000 1.055 211 N HN 0.577 nan 8.380 nan 0.000 0.436 212 E N 0.842 120.643 120.200 -0.664 0.000 2.118 212 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 212 E C 1.386 177.596 176.600 -0.651 0.000 0.992 212 E CA 1.209 57.195 56.400 -0.689 0.000 0.804 212 E CB -0.600 28.607 29.700 -0.823 0.000 0.741 212 E HN 0.456 nan 8.360 nan 0.000 0.458 213 F N 0.760 120.505 119.950 -0.341 0.000 2.558 213 F HA 0.043 4.570 4.527 0.000 0.000 0.298 213 F C 0.637 176.388 175.800 -0.082 0.000 1.119 213 F CA 0.085 57.962 58.000 -0.206 0.000 1.451 213 F CB -0.131 38.728 39.000 -0.236 0.000 1.091 213 F HN 0.079 nan 8.300 nan 0.000 0.563 214 Y N -0.682 119.633 120.300 0.024 0.000 2.341 214 Y HA 0.798 5.348 4.550 -0.000 0.000 0.338 214 Y C -0.509 175.396 175.900 0.009 0.000 0.965 214 Y CA -1.933 56.176 58.100 0.016 0.000 1.108 214 Y CB 0.973 39.430 38.460 -0.006 0.000 1.180 214 Y HN -0.301 nan 8.280 nan 0.000 0.458 215 K N 0.000 120.466 120.400 0.110 0.000 2.780 215 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 215 K CA 0.000 56.303 56.287 0.027 0.000 0.838 215 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543