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 2g6y_1_D DATA FIRST_RESID 3 DATA SEQUENCE AMEIECRITG TLNGVEFELV GGGEGTPEQG RMTNKMKSTK GALTFSPYLL DATA SEQUENCE SHVMXXXFYH FGTYPSGYEN PFLHAINNGG YTNTRIEKYE DGGVLHVSFS DATA SEQUENCE YRYEAGRVIG DFKVMGTGFP EDSVIFTDKI IRSNATVEHL HPMGDNDLDG DATA SEQUENCE SFTRTFSLRD GGYYSSVVDS HMHFKSAIHP SILQNGGPMF AFRRVEEDHS DATA SEQUENCE NTELGIVEYQ HAFKTPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.661 177.584 0.128 0.000 1.274 3 A CA 0.000 52.108 52.037 0.118 0.000 0.836 3 A CB 0.000 19.047 19.000 0.078 0.000 0.831 4 M N 1.207 120.918 119.600 0.186 0.000 2.386 4 M HA 0.357 4.578 4.480 -0.432 0.000 0.293 4 M C -0.593 175.775 176.300 0.112 0.000 1.120 4 M CA -0.293 55.115 55.300 0.179 0.000 0.909 4 M CB 2.470 35.233 32.600 0.272 0.000 1.661 4 M HN 0.836 nan 8.290 nan 0.000 0.452 5 E N 2.423 122.658 120.200 0.058 0.000 2.383 5 E HA 0.444 4.535 4.350 -0.432 0.000 0.264 5 E C -1.060 175.527 176.600 -0.020 0.000 1.050 5 E CA 0.016 56.413 56.400 -0.005 0.000 0.896 5 E CB 1.303 31.002 29.700 -0.002 0.000 0.982 5 E HN 0.446 nan 8.360 nan 0.000 0.424 6 I N 1.921 122.418 120.570 -0.122 0.000 2.436 6 I HA 0.217 4.128 4.170 -0.432 0.000 0.289 6 I C -0.268 175.757 176.117 -0.153 0.000 1.010 6 I CA -0.444 60.724 61.300 -0.219 0.000 1.098 6 I CB 1.766 39.452 38.000 -0.522 0.000 1.266 6 I HN 0.502 nan 8.210 nan 0.000 0.434 7 E N 5.697 125.849 120.200 -0.080 0.000 2.212 7 E HA 0.599 4.689 4.350 -0.432 0.000 0.268 7 E C -1.879 174.714 176.600 -0.012 0.000 0.902 7 E CA -0.547 55.824 56.400 -0.048 0.000 0.779 7 E CB 2.582 32.263 29.700 -0.032 0.000 1.172 7 E HN 0.687 nan 8.360 nan 0.000 0.409 8 C N 4.205 123.482 119.300 -0.039 0.000 2.782 8 C HA 0.640 4.841 4.460 -0.432 0.000 0.328 8 C C -1.345 173.559 174.990 -0.143 0.000 1.145 8 C CA -0.509 58.460 59.018 -0.082 0.000 1.358 8 C CB 1.181 28.957 27.740 0.060 0.000 1.841 8 C HN 0.958 nan 8.230 nan 0.000 0.477 9 R N 4.820 125.164 120.500 -0.260 0.000 2.621 9 R HA 0.812 4.893 4.340 -0.432 0.000 0.292 9 R C -1.725 174.445 176.300 -0.217 0.000 0.969 9 R CA -0.568 55.423 56.100 -0.182 0.000 0.887 9 R CB 1.220 31.432 30.300 -0.148 0.000 1.180 9 R HN 0.805 nan 8.270 nan 0.000 0.450 10 I N 3.486 124.010 120.570 -0.076 0.000 2.418 10 I HA 0.299 4.210 4.170 -0.432 0.000 0.287 10 I C -0.441 175.659 176.117 -0.030 0.000 1.008 10 I CA -0.577 60.728 61.300 0.008 0.000 1.104 10 I CB 2.311 40.411 38.000 0.166 0.000 1.264 10 I HN 0.697 nan 8.210 nan 0.000 0.438 11 T N 1.859 116.335 114.554 -0.129 0.000 2.861 11 T HA 0.925 5.016 4.350 -0.432 0.000 0.287 11 T C -0.312 174.107 174.700 -0.467 0.000 1.003 11 T CA -0.773 61.166 62.100 -0.269 0.000 0.977 11 T CB 2.208 70.962 68.868 -0.189 0.000 0.996 11 T HN 0.845 nan 8.240 nan 0.000 0.448 12 G N 1.016 109.258 108.800 -0.930 0.000 2.554 12 G HA2 0.725 4.426 3.960 -0.432 0.000 0.306 12 G HA3 0.725 4.426 3.960 -0.432 0.000 0.306 12 G C -1.017 173.376 174.900 -0.846 0.000 1.320 12 G CA -0.342 44.209 45.100 -0.914 0.000 0.800 12 G HN 1.300 nan 8.290 nan 0.000 0.481 13 T N -2.211 112.164 114.554 -0.299 0.000 2.909 13 T HA 0.704 4.795 4.350 -0.432 0.000 0.299 13 T C -1.257 173.607 174.700 0.273 0.000 1.073 13 T CA -0.590 61.534 62.100 0.040 0.000 0.999 13 T CB 2.030 70.911 68.868 0.022 0.000 1.098 13 T HN 0.898 nan 8.240 nan 0.000 0.477 14 L N 2.763 124.180 121.223 0.323 0.000 2.349 14 L HA 0.553 4.634 4.340 -0.432 0.000 0.278 14 L C -0.423 176.545 176.870 0.163 0.000 0.996 14 L CA -0.314 54.594 54.840 0.114 0.000 0.825 14 L CB 0.942 42.790 42.059 -0.352 0.000 1.243 14 L HN 0.852 nan 8.230 nan 0.000 0.412 15 N N 3.970 122.782 118.700 0.187 0.000 2.721 15 N HA -0.222 4.259 4.740 -0.432 0.000 0.249 15 N C 0.880 176.465 175.510 0.126 0.000 1.072 15 N CA 1.464 54.624 53.050 0.183 0.000 0.710 15 N CB -1.147 37.480 38.487 0.233 0.000 0.993 15 N HN 1.132 nan 8.380 nan 0.000 0.547 16 G N -3.303 105.565 108.800 0.113 0.000 2.225 16 G HA2 -0.324 3.377 3.960 -0.432 0.000 0.254 16 G HA3 -0.324 3.377 3.960 -0.432 0.000 0.254 16 G C 0.030 174.984 174.900 0.091 0.000 0.988 16 G CA 0.193 45.342 45.100 0.082 0.000 0.625 16 G HN 0.545 nan 8.290 nan 0.000 0.527 17 V N 2.175 122.173 119.914 0.139 0.000 2.408 17 V HA 0.334 4.195 4.120 -0.432 0.000 0.267 17 V C 0.765 176.994 176.094 0.226 0.000 1.047 17 V CA -0.378 62.020 62.300 0.164 0.000 0.937 17 V CB 1.288 33.228 31.823 0.195 0.000 0.999 17 V HN 0.408 nan 8.190 nan 0.000 0.472 18 E N 4.757 125.040 120.200 0.138 0.000 2.384 18 E HA 0.382 4.473 4.350 -0.432 0.000 0.266 18 E C -0.708 176.013 176.600 0.201 0.000 1.012 18 E CA 0.105 56.553 56.400 0.079 0.000 0.901 18 E CB 0.712 30.418 29.700 0.010 0.000 0.967 18 E HN 0.616 nan 8.360 nan 0.000 0.435 19 F N -0.079 119.917 119.950 0.078 0.000 2.613 19 F HA 0.652 4.925 4.527 -0.422 0.000 0.314 19 F C -0.802 175.021 175.800 0.038 0.000 1.075 19 F CA -1.133 56.908 58.000 0.069 0.000 0.945 19 F CB 1.632 40.713 39.000 0.135 0.000 1.310 19 F HN 0.302 nan 8.300 nan 0.000 0.467 20 E N 2.334 122.647 120.200 0.188 0.000 2.321 20 E HA 0.592 4.683 4.350 -0.432 0.000 0.281 20 E C -2.362 174.309 176.600 0.119 0.000 0.910 20 E CA -0.678 55.767 56.400 0.074 0.000 0.770 20 E CB 2.168 31.863 29.700 -0.009 0.000 1.225 20 E HN 0.790 nan 8.360 nan 0.000 0.417 21 L N 3.475 124.766 121.223 0.113 0.000 2.342 21 L HA 0.690 4.771 4.340 -0.432 0.000 0.271 21 L C -0.759 176.123 176.870 0.019 0.000 1.008 21 L CA -0.954 53.926 54.840 0.066 0.000 0.818 21 L CB 1.990 44.100 42.059 0.085 0.000 1.296 21 L HN 0.447 nan 8.230 nan 0.000 0.427 22 V N -1.082 118.833 119.914 0.002 0.000 2.841 22 V HA 1.106 4.967 4.120 -0.432 0.000 0.310 22 V C -0.206 175.879 176.094 -0.015 0.000 1.090 22 V CA 0.191 62.480 62.300 -0.018 0.000 0.930 22 V CB 1.152 32.960 31.823 -0.026 0.000 1.014 22 V HN 0.945 nan 8.190 nan 0.000 0.425 23 G N 1.409 110.196 108.800 -0.022 0.000 2.552 23 G HA2 0.857 4.558 3.960 -0.432 0.000 0.137 23 G HA3 0.857 4.558 3.960 -0.432 0.000 0.137 23 G C -0.130 174.750 174.900 -0.033 0.000 1.135 23 G CA 0.229 45.316 45.100 -0.021 0.000 1.047 23 G HN 2.237 nan 8.290 nan 0.000 0.501 24 G N -2.535 106.241 108.800 -0.039 0.000 2.333 24 G HA2 0.769 4.470 3.960 -0.432 0.000 0.288 24 G HA3 0.769 4.470 3.960 -0.432 0.000 0.288 24 G C -0.058 174.783 174.900 -0.100 0.000 1.286 24 G CA 1.183 46.236 45.100 -0.078 0.000 0.865 24 G HN 2.294 nan 8.290 nan 0.000 0.506 25 G N -1.042 107.667 108.800 -0.151 0.000 2.565 25 G HA2 0.792 4.493 3.960 -0.432 0.000 0.142 25 G HA3 0.792 4.493 3.960 -0.432 0.000 0.142 25 G C -1.244 173.537 174.900 -0.198 0.000 1.181 25 G CA 1.360 46.362 45.100 -0.164 0.000 1.066 25 G HN 1.858 nan 8.290 nan 0.000 0.530 26 E N -1.637 118.402 120.200 -0.268 0.000 2.416 26 E HA 0.673 4.764 4.350 -0.432 0.000 0.280 26 E C -0.421 175.922 176.600 -0.428 0.000 1.055 26 E CA -0.232 56.011 56.400 -0.261 0.000 0.825 26 E CB 1.038 30.660 29.700 -0.129 0.000 1.312 26 E HN 1.674 nan 8.360 nan 0.000 0.452 27 G N -0.605 107.959 108.800 -0.392 0.000 2.660 27 G HA2 0.593 4.294 3.960 -0.432 0.000 0.290 27 G HA3 0.593 4.294 3.960 -0.432 0.000 0.290 27 G C -1.402 173.566 174.900 0.112 0.000 1.432 27 G CA -0.765 44.064 45.100 -0.451 0.000 0.807 27 G HN 0.507 nan 8.290 nan 0.000 0.485 28 T N 2.596 117.276 114.554 0.211 0.000 3.009 28 T HA 0.409 4.500 4.350 -0.432 0.000 0.346 28 T C -1.847 173.040 174.700 0.313 0.000 1.092 28 T CA -0.956 61.291 62.100 0.244 0.000 1.080 28 T CB 2.262 71.212 68.868 0.136 0.000 1.037 28 T HN 0.193 nan 8.240 nan 0.000 0.487 29 P HA -0.127 nan 4.420 nan 0.000 0.216 29 P C 1.168 178.592 177.300 0.206 0.000 1.150 29 P CA 1.159 64.406 63.100 0.244 0.000 0.843 29 P CB 0.293 32.044 31.700 0.085 0.000 0.787 30 E N -0.681 119.621 120.200 0.171 0.000 2.268 30 E HA -0.152 3.939 4.350 -0.432 0.000 0.195 30 E C 1.845 178.558 176.600 0.188 0.000 0.995 30 E CA 0.964 57.460 56.400 0.159 0.000 0.836 30 E CB -0.694 29.078 29.700 0.121 0.000 0.763 30 E HN 0.458 nan 8.360 nan 0.000 0.491 31 Q N -0.920 119.002 119.800 0.203 0.000 2.392 31 Q HA 0.176 4.257 4.340 -0.432 0.000 0.203 31 Q C 0.778 176.962 176.000 0.308 0.000 0.917 31 Q CA 0.359 56.309 55.803 0.245 0.000 0.939 31 Q CB 0.706 29.571 28.738 0.211 0.000 1.063 31 Q HN 0.343 nan 8.270 nan 0.000 0.516 32 G N 2.270 111.216 108.800 0.243 0.000 2.198 32 G HA2 -0.327 3.374 3.960 -0.432 0.000 0.260 32 G HA3 -0.327 3.374 3.960 -0.432 0.000 0.260 32 G C -0.089 174.833 174.900 0.038 0.000 1.025 32 G CA 0.581 45.766 45.100 0.143 0.000 0.769 32 G HN 0.264 nan 8.290 nan 0.000 0.507 33 R N -0.574 119.942 120.500 0.027 0.000 2.670 33 R HA 0.785 4.866 4.340 -0.432 0.000 0.289 33 R C -0.117 176.040 176.300 -0.238 0.000 0.965 33 R CA -0.757 55.183 56.100 -0.267 0.000 0.899 33 R CB 0.904 31.064 30.300 -0.234 0.000 1.173 33 R HN 0.609 nan 8.270 nan 0.000 0.456 34 M N 0.318 119.699 119.600 -0.365 0.000 2.578 34 M HA 0.468 4.689 4.480 -0.432 0.000 0.276 34 M C -1.196 174.906 176.300 -0.329 0.000 1.245 34 M CA -0.625 54.401 55.300 -0.456 0.000 0.871 34 M CB 2.018 34.159 32.600 -0.765 0.000 1.722 34 M HN 0.517 nan 8.290 nan 0.000 0.473 35 T N -0.844 113.525 114.554 -0.308 0.000 2.908 35 T HA 0.862 4.953 4.350 -0.432 0.000 0.290 35 T C -1.076 173.521 174.700 -0.173 0.000 1.034 35 T CA -0.591 61.398 62.100 -0.184 0.000 1.010 35 T CB 1.612 70.398 68.868 -0.137 0.000 1.068 35 T HN 0.909 nan 8.240 nan 0.000 0.481 36 N N 0.648 119.303 118.700 -0.075 0.000 2.493 36 N HA 0.323 4.804 4.740 -0.432 0.000 0.279 36 N C -1.884 173.636 175.510 0.016 0.000 1.082 36 N CA -0.541 52.487 53.050 -0.038 0.000 0.963 36 N CB 1.940 40.447 38.487 0.034 0.000 1.627 36 N HN 0.709 nan 8.380 nan 0.000 0.499 37 K N 2.875 123.276 120.400 0.002 0.000 2.345 37 K HA 0.595 4.656 4.320 -0.432 0.000 0.255 37 K C -0.716 175.892 176.600 0.014 0.000 0.934 37 K CA -0.469 55.829 56.287 0.018 0.000 0.801 37 K CB 2.029 34.530 32.500 0.002 0.000 1.137 37 K HN 0.476 nan 8.250 nan 0.000 0.424 38 M N 1.999 121.612 119.600 0.022 0.000 2.501 38 M HA 0.412 4.633 4.480 -0.432 0.000 0.293 38 M C -1.091 175.207 176.300 -0.003 0.000 1.192 38 M CA -0.841 54.466 55.300 0.012 0.000 0.886 38 M CB 2.734 35.352 32.600 0.030 0.000 1.710 38 M HN 0.226 nan 8.290 nan 0.000 0.457 39 K N 0.994 121.390 120.400 -0.007 0.000 2.270 39 K HA 0.473 4.534 4.320 -0.432 0.000 0.255 39 K C -0.566 176.027 176.600 -0.012 0.000 0.936 39 K CA -0.580 55.697 56.287 -0.016 0.000 0.809 39 K CB 2.255 34.746 32.500 -0.015 0.000 1.131 39 K HN 0.663 nan 8.250 nan 0.000 0.427 40 S N 0.796 116.481 115.700 -0.024 0.000 2.562 40 S HA 0.001 4.212 4.470 -0.432 0.000 0.281 40 S C 1.029 175.627 174.600 -0.003 0.000 1.333 40 S CA -0.031 58.164 58.200 -0.009 0.000 1.052 40 S CB 0.406 63.583 63.200 -0.038 0.000 0.884 40 S HN 0.728 nan 8.310 nan 0.000 0.506 41 T N 1.149 115.710 114.554 0.012 0.000 3.054 41 T HA 0.369 4.460 4.350 -0.432 0.000 0.255 41 T C 0.516 175.220 174.700 0.007 0.000 1.035 41 T CA -0.231 61.872 62.100 0.004 0.000 0.941 41 T CB -0.107 68.761 68.868 0.001 0.000 1.026 41 T HN 0.649 nan 8.240 nan 0.000 0.533 42 K N 1.342 121.752 120.400 0.016 0.000 2.792 42 K HA 0.502 4.563 4.320 -0.432 0.000 0.207 42 K C 0.879 177.483 176.600 0.007 0.000 1.103 42 K CA -0.213 56.086 56.287 0.019 0.000 1.048 42 K CB 0.897 33.425 32.500 0.046 0.000 0.777 42 K HN 0.467 nan 8.250 nan 0.000 0.468 43 G N 1.686 110.481 108.800 -0.008 0.000 2.642 43 G HA2 -0.266 3.435 3.960 -0.432 0.000 0.231 43 G HA3 -0.266 3.435 3.960 -0.432 0.000 0.231 43 G C -0.306 174.567 174.900 -0.045 0.000 1.338 43 G CA -0.536 44.550 45.100 -0.023 0.000 0.883 43 G HN 0.375 nan 8.290 nan 0.000 0.570 44 A N -0.458 122.327 122.820 -0.057 0.000 2.462 44 A HA 0.577 4.638 4.320 -0.432 0.000 0.243 44 A C 1.009 178.511 177.584 -0.137 0.000 1.076 44 A CA 0.192 52.172 52.037 -0.096 0.000 0.773 44 A CB -0.021 18.930 19.000 -0.081 0.000 1.010 44 A HN 1.261 nan 8.150 nan 0.000 0.493 45 L N 1.786 122.858 121.223 -0.251 0.000 2.456 45 L HA 0.109 4.190 4.340 -0.432 0.000 0.272 45 L C 1.766 178.429 176.870 -0.346 0.000 1.189 45 L CA 0.362 54.934 54.840 -0.447 0.000 0.846 45 L CB 0.622 42.169 42.059 -0.854 0.000 1.111 45 L HN 0.971 nan 8.230 nan 0.000 0.475 46 T N -1.397 113.014 114.554 -0.239 0.000 3.169 46 T HA 0.199 4.290 4.350 -0.432 0.000 0.250 46 T C -0.067 174.761 174.700 0.212 0.000 1.111 46 T CA -0.189 61.927 62.100 0.028 0.000 1.010 46 T CB -0.488 68.470 68.868 0.149 0.000 0.984 46 T HN 0.408 nan 8.240 nan 0.000 0.537 47 F N -1.643 118.294 119.950 -0.022 0.000 2.685 47 F HA 0.759 5.019 4.527 -0.444 0.000 0.315 47 F C -0.276 175.413 175.800 -0.185 0.000 1.126 47 F CA -1.908 56.029 58.000 -0.106 0.000 0.950 47 F CB 1.155 39.977 39.000 -0.295 0.000 1.360 47 F HN -0.189 nan 8.300 nan 0.000 0.469 48 S N 2.743 118.431 115.700 -0.020 0.000 2.544 48 S HA 0.183 4.394 4.470 -0.432 0.000 0.290 48 S C -1.235 173.321 174.600 -0.074 0.000 1.276 48 S CA -0.932 57.238 58.200 -0.050 0.000 1.075 48 S CB 0.469 63.640 63.200 -0.048 0.000 0.849 48 S HN 0.575 nan 8.310 nan 0.000 0.494 49 P HA -0.098 nan 4.420 nan 0.000 0.223 49 P C 0.610 177.741 177.300 -0.282 0.000 1.151 49 P CA 1.119 63.988 63.100 -0.384 0.000 0.787 49 P CB -0.096 31.277 31.700 -0.545 0.000 0.788 50 Y N -0.342 119.977 120.300 0.032 0.000 2.403 50 Y HA -0.111 4.177 4.550 -0.437 0.000 0.291 50 Y C 2.398 178.449 175.900 0.252 0.000 1.143 50 Y CA 0.390 58.622 58.100 0.221 0.000 1.257 50 Y CB -1.032 37.491 38.460 0.105 0.000 0.984 50 Y HN -0.115 nan 8.280 nan 0.000 0.550 51 L N -0.316 121.042 121.223 0.225 0.000 2.265 51 L HA -0.161 3.920 4.340 -0.432 0.000 0.215 51 L C 1.508 178.651 176.870 0.455 0.000 1.117 51 L CA 1.687 56.702 54.840 0.292 0.000 0.782 51 L CB -0.363 41.716 42.059 0.033 0.000 0.914 51 L HN 0.246 nan 8.230 nan 0.000 0.441 52 L N -2.249 119.164 121.223 0.317 0.000 2.607 52 L HA 0.090 4.171 4.340 -0.432 0.000 0.228 52 L C 2.146 179.232 176.870 0.361 0.000 1.123 52 L CA 0.029 55.044 54.840 0.292 0.000 0.890 52 L CB -0.281 41.854 42.059 0.126 0.000 1.103 52 L HN 0.060 nan 8.230 nan 0.000 0.468 53 S N 0.133 116.104 115.700 0.452 0.000 2.374 53 S HA -0.252 3.959 4.470 -0.432 0.000 0.227 53 S C 1.708 176.592 174.600 0.474 0.000 1.037 53 S CA 2.121 60.599 58.200 0.464 0.000 1.024 53 S CB -0.451 63.060 63.200 0.518 0.000 0.861 53 S HN 0.739 nan 8.310 nan 0.000 0.456 54 H N -0.566 118.698 119.070 0.323 0.000 2.547 54 H HA 0.361 4.657 4.556 -0.433 0.000 0.266 54 H C 1.334 176.868 175.328 0.344 0.000 0.988 54 H CA 0.270 56.494 56.048 0.294 0.000 1.147 54 H CB -0.028 29.900 29.762 0.276 0.000 1.365 54 H HN 0.189 nan 8.280 nan 0.000 0.589 55 V N 0.600 120.632 119.914 0.197 0.000 2.599 55 V HA -0.033 3.828 4.120 -0.432 0.000 0.245 55 V C 1.518 177.900 176.094 0.479 0.000 1.046 55 V CA 0.670 63.137 62.300 0.278 0.000 1.065 55 V CB -0.172 31.752 31.823 0.168 0.000 0.703 55 V HN 0.343 nan 8.190 nan 0.000 0.464 61 Y N 0.497 120.769 120.300 -0.047 0.000 2.639 61 Y HA -0.108 4.182 4.550 -0.434 0.000 0.297 61 Y C 2.356 178.206 175.900 -0.084 0.000 1.151 61 Y CA 0.824 58.755 58.100 -0.281 0.000 1.335 61 Y CB -0.985 36.797 38.460 -1.131 0.000 0.994 61 Y HN 0.564 nan 8.280 nan 0.000 0.548 62 H N -1.920 117.251 119.070 0.168 0.000 2.457 62 H HA -0.125 4.172 4.556 -0.432 0.000 0.297 62 H C 0.333 175.536 175.328 -0.208 0.000 1.092 62 H CA 0.973 56.978 56.048 -0.071 0.000 1.309 62 H CB -0.377 29.145 29.762 -0.399 0.000 1.382 62 H HN 0.263 nan 8.280 nan 0.000 0.535 63 F N 1.527 121.679 119.950 0.337 0.000 2.894 63 F HA 0.389 4.656 4.527 -0.432 0.000 0.310 63 F C 1.081 176.973 175.800 0.154 0.000 1.204 63 F CA -0.383 57.741 58.000 0.207 0.000 1.290 63 F CB 0.663 39.752 39.000 0.149 0.000 1.317 63 F HN -0.027 nan 8.300 nan 0.000 0.545 64 G N -0.134 108.842 108.800 0.293 0.000 2.482 64 G HA2 0.504 4.205 3.960 -0.432 0.000 0.317 64 G HA3 0.504 4.205 3.960 -0.432 0.000 0.317 64 G C -0.532 174.564 174.900 0.326 0.000 1.241 64 G CA -0.780 44.469 45.100 0.248 0.000 0.967 64 G HN 0.123 nan 8.290 nan 0.000 0.482 65 T N -1.152 113.569 114.554 0.278 0.000 2.910 65 T HA 0.590 4.681 4.350 -0.432 0.000 0.293 65 T C -0.790 174.099 174.700 0.316 0.000 1.015 65 T CA -0.253 62.048 62.100 0.334 0.000 1.094 65 T CB 1.172 70.262 68.868 0.370 0.000 0.968 65 T HN 0.310 nan 8.240 nan 0.000 0.521 66 Y N 1.424 121.797 120.300 0.123 0.000 2.524 66 Y HA 0.534 4.825 4.550 -0.432 0.000 0.344 66 Y C -2.040 173.927 175.900 0.111 0.000 1.012 66 Y CA -2.401 55.751 58.100 0.086 0.000 1.068 66 Y CB 1.543 40.031 38.460 0.048 0.000 1.249 66 Y HN 0.591 nan 8.280 nan 0.000 0.468 67 P HA 0.023 nan 4.420 nan 0.000 0.270 67 P C -0.278 177.206 177.300 0.307 0.000 1.223 67 P CA -0.288 62.928 63.100 0.194 0.000 0.785 67 P CB 0.672 32.437 31.700 0.108 0.000 0.923 68 S N 0.344 116.172 115.700 0.212 0.000 2.593 68 S HA 0.259 4.470 4.470 -0.432 0.000 0.300 68 S C 1.479 176.182 174.600 0.171 0.000 1.267 68 S CA 1.310 59.605 58.200 0.159 0.000 1.065 68 S CB -1.283 61.977 63.200 0.100 0.000 0.807 68 S HN 0.901 nan 8.310 nan 0.000 0.499 69 G N 3.425 112.255 108.800 0.051 0.000 2.194 69 G HA2 -0.216 3.485 3.960 -0.432 0.000 0.236 69 G HA3 -0.216 3.485 3.960 -0.432 0.000 0.236 69 G C -0.270 174.431 174.900 -0.332 0.000 0.987 69 G CA 0.224 45.236 45.100 -0.147 0.000 0.635 69 G HN 0.696 nan 8.290 nan 0.000 0.520 70 Y N 0.512 120.824 120.300 0.019 0.000 2.524 70 Y HA 0.726 5.018 4.550 -0.431 0.000 0.344 70 Y C 0.058 175.886 175.900 -0.119 0.000 1.012 70 Y CA -1.111 56.986 58.100 -0.005 0.000 1.068 70 Y CB 1.632 40.162 38.460 0.116 0.000 1.249 70 Y HN -0.016 nan 8.280 nan 0.000 0.468 71 E N 1.246 121.300 120.200 -0.242 0.000 2.222 71 E HA 0.132 4.223 4.350 -0.432 0.000 0.267 71 E C -1.064 175.081 176.600 -0.759 0.000 0.884 71 E CA -1.007 55.074 56.400 -0.531 0.000 0.764 71 E CB 1.959 31.041 29.700 -1.031 0.000 1.169 71 E HN 0.521 nan 8.360 nan 0.000 0.413 72 N N 4.274 122.500 118.700 -0.791 0.000 2.414 72 N HA -0.023 4.458 4.740 -0.432 0.000 0.268 72 N C -1.619 173.492 175.510 -0.666 0.000 1.286 72 N CA -0.881 51.516 53.050 -1.089 0.000 0.896 72 N CB 0.788 39.032 38.487 -0.406 0.000 1.093 72 N HN 0.151 nan 8.380 nan 0.000 0.480 73 P HA -0.043 nan 4.420 nan 0.000 0.227 73 P C 1.018 178.087 177.300 -0.385 0.000 1.161 73 P CA 0.897 63.640 63.100 -0.595 0.000 0.788 73 P CB 0.039 31.216 31.700 -0.872 0.000 0.822 74 F N -0.098 119.755 119.950 -0.161 0.000 2.163 74 F HA -0.044 4.226 4.527 -0.429 0.000 0.297 74 F C 2.428 178.184 175.800 -0.074 0.000 1.094 74 F CA 0.695 58.509 58.000 -0.310 0.000 1.290 74 F CB -1.718 36.956 39.000 -0.543 0.000 1.017 74 F HN -0.182 nan 8.300 nan 0.000 0.483 75 L N -0.150 121.122 121.223 0.082 0.000 2.046 75 L HA -0.219 3.862 4.340 -0.432 0.000 0.208 75 L C 2.486 179.371 176.870 0.025 0.000 1.077 75 L CA 1.929 56.805 54.840 0.060 0.000 0.747 75 L CB -1.033 41.019 42.059 -0.011 0.000 0.896 75 L HN 0.214 nan 8.230 nan 0.000 0.432 76 H N -0.388 118.627 119.070 -0.091 0.000 2.387 76 H HA -0.072 4.225 4.556 -0.432 0.000 0.299 76 H C 1.999 177.326 175.328 -0.001 0.000 1.099 76 H CA 1.512 57.526 56.048 -0.058 0.000 1.315 76 H CB -0.074 29.650 29.762 -0.064 0.000 1.380 76 H HN 0.429 nan 8.280 nan 0.000 0.513 77 A N 0.403 123.238 122.820 0.025 0.000 2.121 77 A HA -0.039 4.022 4.320 -0.432 0.000 0.218 77 A C 2.416 179.964 177.584 -0.059 0.000 1.154 77 A CA 1.023 53.103 52.037 0.073 0.000 0.679 77 A CB -0.769 18.463 19.000 0.386 0.000 0.795 77 A HN 0.549 nan 8.150 nan 0.000 0.458 78 I N 0.222 120.668 120.570 -0.206 0.000 2.194 78 I HA -0.262 3.649 4.170 -0.432 0.000 0.246 78 I C 1.102 177.019 176.117 -0.334 0.000 1.093 78 I CA 1.226 62.194 61.300 -0.553 0.000 1.355 78 I CB -0.313 37.290 38.000 -0.661 0.000 1.046 78 I HN 0.334 nan 8.210 nan 0.000 0.413 79 N N 1.384 119.941 118.700 -0.239 0.000 2.295 79 N HA 0.067 4.548 4.740 -0.432 0.000 0.221 79 N C -0.063 175.371 175.510 -0.128 0.000 1.129 79 N CA 0.282 53.239 53.050 -0.156 0.000 0.836 79 N CB 0.162 38.565 38.487 -0.141 0.000 1.040 79 N HN 0.455 nan 8.380 nan 0.000 0.494 80 N N -0.524 118.108 118.700 -0.113 0.000 2.471 80 N HA 0.110 4.591 4.740 -0.432 0.000 0.270 80 N C 0.677 176.196 175.510 0.014 0.000 1.490 80 N CA 0.247 53.255 53.050 -0.071 0.000 0.850 80 N CB 1.647 40.045 38.487 -0.149 0.000 1.411 80 N HN 0.230 nan 8.380 nan 0.000 0.488 81 G N 0.480 109.308 108.800 0.046 0.000 2.194 81 G HA2 -0.144 3.557 3.960 -0.432 0.000 0.236 81 G HA3 -0.144 3.557 3.960 -0.432 0.000 0.236 81 G C 0.558 175.546 174.900 0.147 0.000 0.987 81 G CA 0.243 45.399 45.100 0.094 0.000 0.635 81 G HN 0.862 nan 8.290 nan 0.000 0.520 82 G N -0.980 107.927 108.800 0.178 0.000 2.750 82 G HA2 0.387 4.088 3.960 -0.432 0.000 0.228 82 G HA3 0.387 4.088 3.960 -0.432 0.000 0.228 82 G C -0.190 174.833 174.900 0.206 0.000 1.367 82 G CA 0.523 45.780 45.100 0.262 0.000 0.871 82 G HN 2.285 nan 8.290 nan 0.000 0.560 83 Y N -2.714 117.577 120.300 -0.015 0.000 2.638 83 Y HA 0.834 5.125 4.550 -0.433 0.000 0.335 83 Y C 0.146 176.037 175.900 -0.015 0.000 1.155 83 Y CA -0.383 57.549 58.100 -0.280 0.000 1.046 83 Y CB 1.104 38.965 38.460 -0.998 0.000 1.303 83 Y HN 1.454 nan 8.280 nan 0.000 0.460 84 T N -0.105 114.461 114.554 0.020 0.000 2.924 84 T HA 0.605 4.696 4.350 -0.432 0.000 0.291 84 T C -1.354 173.469 174.700 0.204 0.000 1.045 84 T CA -0.738 61.392 62.100 0.049 0.000 1.015 84 T CB 1.893 70.817 68.868 0.093 0.000 1.103 84 T HN 0.820 nan 8.240 nan 0.000 0.496 85 N N -0.188 118.611 118.700 0.165 0.000 2.225 85 N HA 0.574 5.054 4.740 -0.432 0.000 0.298 85 N C -1.677 173.942 175.510 0.183 0.000 1.076 85 N CA -0.403 52.748 53.050 0.168 0.000 0.792 85 N CB 2.346 40.805 38.487 -0.047 0.000 1.498 85 N HN 0.785 nan 8.380 nan 0.000 0.474 86 T N 2.802 117.441 114.554 0.141 0.000 2.879 86 T HA 0.539 4.630 4.350 -0.432 0.000 0.290 86 T C -0.537 174.150 174.700 -0.022 0.000 0.993 86 T CA -0.647 61.470 62.100 0.029 0.000 0.975 86 T CB 0.952 69.857 68.868 0.062 0.000 0.981 86 T HN 0.328 nan 8.240 nan 0.000 0.439 87 R N 2.435 122.879 120.500 -0.095 0.000 2.670 87 R HA 0.661 4.742 4.340 -0.432 0.000 0.289 87 R C -0.904 175.311 176.300 -0.142 0.000 0.965 87 R CA -0.854 55.196 56.100 -0.083 0.000 0.899 87 R CB 2.247 32.576 30.300 0.049 0.000 1.173 87 R HN 0.534 nan 8.270 nan 0.000 0.456 88 I N 2.285 122.789 120.570 -0.109 0.000 2.389 88 I HA 0.259 4.170 4.170 -0.432 0.000 0.288 88 I C -0.321 175.753 176.117 -0.072 0.000 0.999 88 I CA -0.493 60.786 61.300 -0.036 0.000 1.129 88 I CB 1.968 39.977 38.000 0.015 0.000 1.288 88 I HN 0.429 nan 8.210 nan 0.000 0.444 89 E N 6.724 126.920 120.200 -0.007 0.000 2.165 89 E HA 0.430 4.521 4.350 -0.432 0.000 0.266 89 E C -1.174 175.371 176.600 -0.093 0.000 0.889 89 E CA -0.926 55.422 56.400 -0.087 0.000 0.756 89 E CB 2.237 31.983 29.700 0.077 0.000 1.131 89 E HN 0.391 nan 8.360 nan 0.000 0.411 90 K N 2.928 123.182 120.400 -0.243 0.000 2.339 90 K HA 0.322 4.382 4.320 -0.432 0.000 0.264 90 K C -1.090 175.324 176.600 -0.310 0.000 0.986 90 K CA -0.600 55.588 56.287 -0.165 0.000 0.866 90 K CB 1.140 33.566 32.500 -0.123 0.000 1.103 90 K HN 0.392 nan 8.250 nan 0.000 0.441 91 Y N 1.268 121.497 120.300 -0.118 0.000 2.335 91 Y HA -0.011 4.301 4.550 -0.396 0.000 0.323 91 Y C 1.727 177.564 175.900 -0.105 0.000 1.224 91 Y CA -0.318 57.696 58.100 -0.145 0.000 1.241 91 Y CB 1.039 39.469 38.460 -0.049 0.000 1.235 91 Y HN 0.656 nan 8.280 nan 0.000 0.492 92 E N -0.495 119.717 120.200 0.021 0.000 2.409 92 E HA -0.186 3.905 4.350 -0.432 0.000 0.198 92 E C 0.263 176.947 176.600 0.140 0.000 1.024 92 E CA 1.410 57.848 56.400 0.062 0.000 0.861 92 E CB -0.157 29.588 29.700 0.074 0.000 0.788 92 E HN 0.748 nan 8.360 nan 0.000 0.521 93 D N -0.484 120.055 120.400 0.232 0.000 2.349 93 D HA 0.115 4.496 4.640 -0.432 0.000 0.214 93 D C 1.345 177.692 176.300 0.077 0.000 1.063 93 D CA 0.461 54.577 54.000 0.193 0.000 0.847 93 D CB 0.601 41.576 40.800 0.292 0.000 0.933 93 D HN 0.308 nan 8.370 nan 0.000 0.513 94 G N -0.739 108.070 108.800 0.016 0.000 2.218 94 G HA2 -0.130 3.571 3.960 -0.432 0.000 0.216 94 G HA3 -0.130 3.571 3.960 -0.432 0.000 0.216 94 G C 0.685 175.458 174.900 -0.211 0.000 0.994 94 G CA -0.138 44.926 45.100 -0.061 0.000 0.637 94 G HN 0.738 nan 8.290 nan 0.000 0.505 95 G N -0.465 108.066 108.800 -0.448 0.000 2.491 95 G HA2 0.572 4.273 3.960 -0.432 0.000 0.242 95 G HA3 0.572 4.273 3.960 -0.432 0.000 0.242 95 G C -0.259 174.261 174.900 -0.635 0.000 1.266 95 G CA 0.514 44.824 45.100 -1.317 0.000 0.844 95 G HN 1.060 nan 8.290 nan 0.000 0.571 96 V N 2.356 122.002 119.914 -0.446 0.000 2.588 96 V HA 0.430 4.291 4.120 -0.432 0.000 0.304 96 V C -0.655 175.565 176.094 0.209 0.000 1.042 96 V CA -0.771 61.527 62.300 -0.004 0.000 0.877 96 V CB 1.736 33.560 31.823 0.003 0.000 0.996 96 V HN 0.586 nan 8.190 nan 0.000 0.425 97 L N 4.362 125.791 121.223 0.343 0.000 2.325 97 L HA 0.525 4.606 4.340 -0.432 0.000 0.281 97 L C -0.352 176.655 176.870 0.228 0.000 1.004 97 L CA -0.165 54.877 54.840 0.336 0.000 0.823 97 L CB 1.316 43.650 42.059 0.457 0.000 1.236 97 L HN 0.714 nan 8.230 nan 0.000 0.415 98 H N 5.019 124.143 119.070 0.090 0.000 2.519 98 H HA 0.611 4.906 4.556 -0.435 0.000 0.316 98 H C -1.604 173.714 175.328 -0.016 0.000 1.065 98 H CA -0.457 55.610 56.048 0.032 0.000 1.264 98 H CB 1.331 31.103 29.762 0.016 0.000 1.413 98 H HN 0.376 nan 8.280 nan 0.000 0.465 99 V N 4.328 123.992 119.914 -0.418 0.000 2.588 99 V HA 0.275 4.136 4.120 -0.432 0.000 0.304 99 V C -0.255 175.495 176.094 -0.574 0.000 1.042 99 V CA -0.820 61.214 62.300 -0.443 0.000 0.877 99 V CB 1.881 33.442 31.823 -0.438 0.000 0.996 99 V HN 0.781 nan 8.190 nan 0.000 0.425 100 S N 4.185 119.556 115.700 -0.548 0.000 2.478 100 S HA 0.788 4.999 4.470 -0.432 0.000 0.312 100 S C -0.970 173.273 174.600 -0.596 0.000 1.094 100 S CA -0.362 57.606 58.200 -0.386 0.000 1.081 100 S CB 0.937 64.038 63.200 -0.163 0.000 1.007 100 S HN 0.458 nan 8.310 nan 0.000 0.475 101 F N 2.121 121.840 119.950 -0.385 0.000 2.444 101 F HA 0.595 4.861 4.527 -0.434 0.000 0.342 101 F C 0.802 176.283 175.800 -0.532 0.000 1.121 101 F CA -0.526 57.087 58.000 -0.646 0.000 0.997 101 F CB 1.712 40.156 39.000 -0.926 0.000 1.130 101 F HN 0.579 nan 8.300 nan 0.000 0.454 102 S N 2.327 117.797 115.700 -0.384 0.000 2.599 102 S HA 0.822 5.033 4.470 -0.432 0.000 0.294 102 S C -1.589 172.600 174.600 -0.685 0.000 1.094 102 S CA -0.713 57.237 58.200 -0.415 0.000 0.931 102 S CB 1.617 64.717 63.200 -0.166 0.000 1.093 102 S HN 0.442 nan 8.310 nan 0.000 0.488 103 Y N 0.110 120.336 120.300 -0.123 0.000 2.512 103 Y HA 0.670 4.960 4.550 -0.432 0.000 0.348 103 Y C 0.328 175.973 175.900 -0.426 0.000 0.990 103 Y CA -1.095 56.851 58.100 -0.258 0.000 1.033 103 Y CB 2.008 40.287 38.460 -0.302 0.000 1.259 103 Y HN 0.773 nan 8.280 nan 0.000 0.461 104 R N 0.821 121.108 120.500 -0.355 0.000 2.832 104 R HA 0.700 4.781 4.340 -0.432 0.000 0.271 104 R C -1.962 173.956 176.300 -0.636 0.000 0.996 104 R CA -1.242 54.611 56.100 -0.412 0.000 0.977 104 R CB 1.710 31.922 30.300 -0.146 0.000 1.168 104 R HN 0.610 nan 8.270 nan 0.000 0.482 105 Y N -0.024 120.321 120.300 0.075 0.000 2.376 105 Y HA 0.369 4.660 4.550 -0.432 0.000 0.340 105 Y C -0.012 175.911 175.900 0.040 0.000 0.965 105 Y CA -0.855 57.278 58.100 0.055 0.000 1.078 105 Y CB 2.170 40.657 38.460 0.046 0.000 1.193 105 Y HN 0.508 nan 8.280 nan 0.000 0.452 106 E N 1.033 121.325 120.200 0.154 0.000 2.316 106 E HA 0.740 4.831 4.350 -0.432 0.000 0.258 106 E C -0.860 175.798 176.600 0.097 0.000 0.952 106 E CA -1.525 54.934 56.400 0.099 0.000 0.818 106 E CB 1.438 31.172 29.700 0.057 0.000 1.260 106 E HN 0.704 nan 8.360 nan 0.000 0.416 107 A N 0.524 123.383 122.820 0.066 0.000 2.545 107 A HA 0.369 4.430 4.320 -0.432 0.000 0.253 107 A C 1.084 178.701 177.584 0.056 0.000 1.074 107 A CA 0.874 52.944 52.037 0.055 0.000 0.760 107 A CB -1.141 17.882 19.000 0.039 0.000 1.005 107 A HN 0.831 nan 8.150 nan 0.000 0.506 108 G N 1.620 110.455 108.800 0.059 0.000 2.203 108 G HA2 -0.260 3.441 3.960 -0.432 0.000 0.263 108 G HA3 -0.260 3.441 3.960 -0.432 0.000 0.263 108 G C 0.263 175.209 174.900 0.077 0.000 1.012 108 G CA 0.913 46.049 45.100 0.061 0.000 0.749 108 G HN 1.238 nan 8.290 nan 0.000 0.512 109 R N -1.080 119.480 120.500 0.099 0.000 2.626 109 R HA 0.602 4.683 4.340 -0.432 0.000 0.274 109 R C -1.659 174.736 176.300 0.159 0.000 1.031 109 R CA -0.568 55.594 56.100 0.104 0.000 0.898 109 R CB 2.126 32.464 30.300 0.064 0.000 1.222 109 R HN 0.482 nan 8.270 nan 0.000 0.455 110 V N 5.920 125.925 119.914 0.153 0.000 2.448 110 V HA 0.560 4.421 4.120 -0.432 0.000 0.295 110 V C -1.084 175.095 176.094 0.141 0.000 1.025 110 V CA -0.686 61.720 62.300 0.177 0.000 0.859 110 V CB 1.567 33.521 31.823 0.218 0.000 0.988 110 V HN 0.664 nan 8.190 nan 0.000 0.431 111 I N 6.734 127.347 120.570 0.073 0.000 2.382 111 I HA 0.657 4.568 4.170 -0.432 0.000 0.286 111 I C 0.682 176.856 176.117 0.095 0.000 1.002 111 I CA 0.063 61.402 61.300 0.065 0.000 1.135 111 I CB 1.726 39.708 38.000 -0.030 0.000 1.288 111 I HN 0.685 nan 8.210 nan 0.000 0.448 112 G N 2.956 111.834 108.800 0.130 0.000 2.356 112 G HA2 0.543 4.244 3.960 -0.432 0.000 0.322 112 G HA3 0.543 4.244 3.960 -0.432 0.000 0.322 112 G C -1.426 173.084 174.900 -0.650 0.000 1.125 112 G CA -0.198 44.734 45.100 -0.280 0.000 0.885 112 G HN 0.484 nan 8.290 nan 0.000 0.467 113 D N 1.078 121.165 120.400 -0.522 0.000 2.505 113 D HA 0.457 4.838 4.640 -0.432 0.000 0.250 113 D C -0.868 175.364 176.300 -0.113 0.000 1.164 113 D CA -0.331 53.454 54.000 -0.359 0.000 0.870 113 D CB 0.662 41.343 40.800 -0.199 0.000 1.160 113 D HN 0.225 nan 8.370 nan 0.000 0.549 114 F N 2.162 121.955 119.950 -0.262 0.000 2.532 114 F HA 0.491 4.758 4.527 -0.433 0.000 0.321 114 F C 0.659 176.268 175.800 -0.318 0.000 1.089 114 F CA -1.154 56.613 58.000 -0.389 0.000 0.926 114 F CB 2.138 40.874 39.000 -0.439 0.000 1.168 114 F HN -0.191 nan 8.300 nan 0.000 0.459 115 K N 2.575 122.876 120.400 -0.166 0.000 2.345 115 K HA 0.691 4.752 4.320 -0.432 0.000 0.255 115 K C -1.475 175.029 176.600 -0.160 0.000 0.934 115 K CA -0.842 55.356 56.287 -0.148 0.000 0.801 115 K CB 3.068 35.501 32.500 -0.111 0.000 1.137 115 K HN 0.306 nan 8.250 nan 0.000 0.424 116 V N 3.675 123.526 119.914 -0.106 0.000 2.588 116 V HA 0.469 4.330 4.120 -0.432 0.000 0.304 116 V C -0.769 175.341 176.094 0.027 0.000 1.042 116 V CA -0.803 61.490 62.300 -0.012 0.000 0.877 116 V CB 1.812 33.728 31.823 0.154 0.000 0.996 116 V HN 0.809 nan 8.190 nan 0.000 0.425 117 M N 3.893 123.555 119.600 0.102 0.000 2.151 117 M HA 0.739 4.960 4.480 -0.432 0.000 0.290 117 M C -0.209 176.190 176.300 0.164 0.000 0.965 117 M CA -0.268 55.095 55.300 0.106 0.000 0.930 117 M CB 1.504 34.151 32.600 0.079 0.000 1.560 117 M HN 0.817 nan 8.290 nan 0.000 0.438 118 G N 2.451 111.360 108.800 0.182 0.000 2.415 118 G HA2 0.762 4.463 3.960 -0.432 0.000 0.327 118 G HA3 0.762 4.463 3.960 -0.432 0.000 0.327 118 G C -0.946 174.119 174.900 0.275 0.000 1.182 118 G CA -0.404 44.861 45.100 0.276 0.000 0.924 118 G HN 0.708 nan 8.290 nan 0.000 0.470 119 T N -1.823 112.890 114.554 0.266 0.000 2.868 119 T HA 0.598 4.689 4.350 -0.432 0.000 0.306 119 T C 0.777 175.512 174.700 0.058 0.000 1.224 119 T CA 0.232 62.436 62.100 0.173 0.000 1.012 119 T CB 1.528 70.448 68.868 0.087 0.000 1.221 119 T HN 2.203 nan 8.240 nan 0.000 0.499 120 G N 0.395 109.241 108.800 0.076 0.000 2.153 120 G HA2 -0.214 3.487 3.960 -0.432 0.000 0.252 120 G HA3 -0.214 3.487 3.960 -0.432 0.000 0.252 120 G C -0.180 174.689 174.900 -0.051 0.000 0.994 120 G CA -0.145 44.952 45.100 -0.006 0.000 0.698 120 G HN 0.792 nan 8.290 nan 0.000 0.521 121 F N 2.367 122.377 119.950 0.101 0.000 2.472 121 F HA 0.395 4.586 4.527 -0.560 0.000 0.364 121 F C -0.795 175.133 175.800 0.214 0.000 1.090 121 F CA -1.870 56.198 58.000 0.113 0.000 1.188 121 F CB 0.770 39.771 39.000 0.002 0.000 1.105 121 F HN -0.062 nan 8.300 nan 0.000 0.536 122 P HA -0.024 nan 4.420 nan 0.000 0.272 122 P C 0.570 178.070 177.300 0.333 0.000 1.230 122 P CA -0.150 63.096 63.100 0.244 0.000 0.788 122 P CB 0.783 32.580 31.700 0.161 0.000 0.949 123 E N 1.498 121.813 120.200 0.191 0.000 2.118 123 E HA -0.258 3.833 4.350 -0.432 0.000 0.195 123 E C 0.865 177.581 176.600 0.193 0.000 0.992 123 E CA 1.695 58.165 56.400 0.116 0.000 0.804 123 E CB -0.289 29.425 29.700 0.024 0.000 0.741 123 E HN 0.468 nan 8.360 nan 0.000 0.458 124 D N 0.398 120.896 120.400 0.163 0.000 2.319 124 D HA -0.027 4.354 4.640 -0.432 0.000 0.230 124 D C 0.149 176.526 176.300 0.129 0.000 1.094 124 D CA -0.020 54.057 54.000 0.128 0.000 0.856 124 D CB -0.098 40.748 40.800 0.078 0.000 0.915 124 D HN 0.010 nan 8.370 nan 0.000 0.517 125 S N 0.058 115.882 115.700 0.207 0.000 2.558 125 S HA 0.045 4.256 4.470 -0.432 0.000 0.288 125 S C 1.721 176.233 174.600 -0.146 0.000 1.318 125 S CA -0.111 58.114 58.200 0.041 0.000 1.056 125 S CB 0.969 64.178 63.200 0.014 0.000 0.853 125 S HN 0.224 nan 8.310 nan 0.000 0.505 126 V N 5.579 125.281 119.914 -0.354 0.000 2.720 126 V HA -0.127 3.734 4.120 -0.432 0.000 0.256 126 V C 1.777 177.592 176.094 -0.466 0.000 1.082 126 V CA 1.976 64.026 62.300 -0.416 0.000 1.101 126 V CB -1.393 30.102 31.823 -0.547 0.000 0.693 126 V HN 0.934 nan 8.190 nan 0.000 0.479 127 I N -3.185 117.011 120.570 -0.623 0.000 2.700 127 I HA -0.053 3.858 4.170 -0.432 0.000 0.261 127 I C 1.641 177.428 176.117 -0.551 0.000 1.219 127 I CA 1.678 62.576 61.300 -0.669 0.000 1.463 127 I CB -0.589 36.857 38.000 -0.923 0.000 1.092 127 I HN 0.212 nan 8.210 nan 0.000 0.452 128 F N 2.130 122.009 119.950 -0.118 0.000 2.668 128 F HA 0.314 4.662 4.527 -0.298 0.000 0.297 128 F C 1.037 176.797 175.800 -0.067 0.000 1.124 128 F CA -0.371 57.590 58.000 -0.065 0.000 1.353 128 F CB -0.690 38.286 39.000 -0.039 0.000 0.992 128 F HN 0.193 nan 8.300 nan 0.000 0.524 129 T N -4.980 109.584 114.554 0.017 0.000 2.742 129 T HA 0.396 4.487 4.350 -0.432 0.000 0.282 129 T C -0.099 174.578 174.700 -0.039 0.000 1.025 129 T CA -0.640 61.454 62.100 -0.009 0.000 1.020 129 T CB 1.971 70.813 68.868 -0.043 0.000 1.317 129 T HN -0.206 nan 8.240 nan 0.000 0.538 130 D N -0.515 119.865 120.400 -0.033 0.000 2.491 130 D HA 0.313 4.694 4.640 -0.432 0.000 0.228 130 D C 1.176 177.437 176.300 -0.064 0.000 1.183 130 D CA -0.098 53.883 54.000 -0.030 0.000 0.827 130 D CB 0.280 41.077 40.800 -0.005 0.000 0.989 130 D HN 0.492 nan 8.370 nan 0.000 0.494 131 K N -0.142 120.200 120.400 -0.098 0.000 2.155 131 K HA 0.092 4.153 4.320 -0.432 0.000 0.203 131 K C 0.686 177.192 176.600 -0.157 0.000 1.052 131 K CA 0.506 56.725 56.287 -0.114 0.000 0.948 131 K CB 0.476 32.906 32.500 -0.117 0.000 0.728 131 K HN 0.179 nan 8.250 nan 0.000 0.448 132 I N 2.346 122.783 120.570 -0.222 0.000 2.533 132 I HA -0.052 3.858 4.170 -0.432 0.000 0.284 132 I C 1.303 177.138 176.117 -0.469 0.000 1.109 132 I CA 0.181 61.288 61.300 -0.322 0.000 1.412 132 I CB 0.705 38.430 38.000 -0.457 0.000 1.396 132 I HN 0.173 nan 8.210 nan 0.000 0.543 133 I N 3.950 124.277 120.570 -0.404 0.000 4.187 133 I HA 0.319 4.230 4.170 -0.432 0.000 0.326 133 I C 0.496 176.351 176.117 -0.436 0.000 1.302 133 I CA -0.179 60.885 61.300 -0.394 0.000 1.196 133 I CB 0.237 38.140 38.000 -0.161 0.000 1.095 133 I HN 0.628 nan 8.210 nan 0.000 0.411 134 R N 0.271 120.577 120.500 -0.324 0.000 2.739 134 R HA 0.455 4.536 4.340 -0.432 0.000 0.266 134 R C -1.520 174.899 176.300 0.198 0.000 1.044 134 R CA -0.593 55.484 56.100 -0.038 0.000 0.885 134 R CB 0.685 31.019 30.300 0.056 0.000 1.260 134 R HN -0.068 nan 8.270 nan 0.000 0.477 135 S N 1.678 117.570 115.700 0.319 0.000 2.548 135 S HA 0.254 4.465 4.470 -0.432 0.000 0.277 135 S C -0.286 174.344 174.600 0.050 0.000 1.315 135 S CA -0.674 57.620 58.200 0.157 0.000 1.050 135 S CB 0.470 63.738 63.200 0.113 0.000 0.918 135 S HN 0.450 nan 8.310 nan 0.000 0.497 136 N N 1.434 120.122 118.700 -0.020 0.000 2.463 136 N HA 0.453 4.934 4.740 -0.432 0.000 0.270 136 N C 0.121 175.594 175.510 -0.062 0.000 1.205 136 N CA -0.453 52.605 53.050 0.012 0.000 0.974 136 N CB 0.654 39.188 38.487 0.078 0.000 1.197 136 N HN 0.702 nan 8.380 nan 0.000 0.504 137 A N 0.239 123.032 122.820 -0.045 0.000 2.507 137 A HA 0.392 4.453 4.320 -0.432 0.000 0.235 137 A C 0.541 178.026 177.584 -0.164 0.000 1.070 137 A CA 0.176 52.117 52.037 -0.159 0.000 0.768 137 A CB -0.264 18.709 19.000 -0.046 0.000 1.011 137 A HN 0.731 nan 8.150 nan 0.000 0.502 138 T N -2.109 112.263 114.554 -0.303 0.000 2.896 138 T HA 0.633 4.724 4.350 -0.432 0.000 0.297 138 T C -0.959 173.640 174.700 -0.170 0.000 1.108 138 T CA -0.710 61.256 62.100 -0.223 0.000 1.004 138 T CB 1.432 70.058 68.868 -0.402 0.000 1.159 138 T HN 0.828 nan 8.240 nan 0.000 0.499 139 V N 1.495 121.405 119.914 -0.006 0.000 2.443 139 V HA 0.476 4.337 4.120 -0.432 0.000 0.293 139 V C -0.082 176.082 176.094 0.117 0.000 1.021 139 V CA -0.762 61.607 62.300 0.114 0.000 0.848 139 V CB 1.262 33.241 31.823 0.259 0.000 0.998 139 V HN 1.053 nan 8.190 nan 0.000 0.424 140 E N 3.788 124.011 120.200 0.039 0.000 2.283 140 E HA 0.235 4.326 4.350 -0.432 0.000 0.278 140 E C -0.667 176.066 176.600 0.222 0.000 1.027 140 E CA -0.607 55.893 56.400 0.167 0.000 0.843 140 E CB 0.759 30.490 29.700 0.051 0.000 1.062 140 E HN 0.781 nan 8.360 nan 0.000 0.401 141 H N 6.128 125.308 119.070 0.183 0.000 2.604 141 H HA 0.276 4.573 4.556 -0.432 0.000 0.306 141 H C -1.244 174.101 175.328 0.029 0.000 1.075 141 H CA -0.268 55.825 56.048 0.076 0.000 1.357 141 H CB 0.258 30.114 29.762 0.158 0.000 1.426 141 H HN 0.462 nan 8.280 nan 0.000 0.470 142 L N 7.406 128.482 121.223 -0.244 0.000 2.341 142 L HA 0.302 4.383 4.340 -0.432 0.000 0.278 142 L C -0.196 176.610 176.870 -0.107 0.000 1.005 142 L CA -0.744 54.059 54.840 -0.061 0.000 0.818 142 L CB 1.515 43.542 42.059 -0.053 0.000 1.259 142 L HN 0.721 nan 8.230 nan 0.000 0.418 143 H N 2.431 121.466 119.070 -0.058 0.000 3.012 143 H HA 0.528 4.824 4.556 -0.433 0.000 0.367 143 H C -3.182 172.147 175.328 0.003 0.000 1.211 143 H CA -2.646 53.360 56.048 -0.069 0.000 1.139 143 H CB 2.066 31.803 29.762 -0.043 0.000 1.838 143 H HN 0.189 nan 8.280 nan 0.000 0.550 144 P HA 0.069 nan 4.420 nan 0.000 0.271 144 P C 0.830 178.013 177.300 -0.196 0.000 1.216 144 P CA -0.255 62.754 63.100 -0.152 0.000 0.771 144 P CB 1.018 32.667 31.700 -0.086 0.000 0.864 145 M N 1.610 121.121 119.600 -0.148 0.000 2.486 145 M HA 0.247 4.468 4.480 -0.432 0.000 0.264 145 M C 0.467 176.755 176.300 -0.019 0.000 1.125 145 M CA 1.187 56.436 55.300 -0.084 0.000 1.144 145 M CB 0.215 32.780 32.600 -0.059 0.000 1.353 145 M HN 0.510 nan 8.290 nan 0.000 0.466 146 G N -0.945 107.845 108.800 -0.018 0.000 2.427 146 G HA2 0.106 3.807 3.960 -0.432 0.000 0.306 146 G HA3 0.106 3.807 3.960 -0.432 0.000 0.306 146 G C -1.139 173.744 174.900 -0.027 0.000 1.280 146 G CA -0.265 44.831 45.100 -0.007 0.000 0.837 146 G HN 0.090 nan 8.290 nan 0.000 0.482 147 D N -0.196 120.189 120.400 -0.026 0.000 2.310 147 D HA -0.026 4.355 4.640 -0.432 0.000 0.212 147 D C 1.166 177.417 176.300 -0.081 0.000 0.965 147 D CA 1.018 54.982 54.000 -0.061 0.000 0.879 147 D CB 0.234 41.005 40.800 -0.048 0.000 0.921 147 D HN 0.296 nan 8.370 nan 0.000 0.510 148 N N 0.050 118.743 118.700 -0.011 0.000 2.197 148 N HA 0.085 4.566 4.740 -0.432 0.000 0.228 148 N C -0.913 174.699 175.510 0.169 0.000 1.212 148 N CA -0.102 52.965 53.050 0.029 0.000 0.883 148 N CB 1.319 39.835 38.487 0.048 0.000 1.107 148 N HN -0.043 nan 8.380 nan 0.000 0.519 149 D N 0.404 120.885 120.400 0.134 0.000 2.934 149 D HA 0.327 4.708 4.640 -0.432 0.000 0.230 149 D C -0.868 175.506 176.300 0.124 0.000 1.204 149 D CA -0.351 53.792 54.000 0.238 0.000 0.873 149 D CB 2.504 43.424 40.800 0.200 0.000 1.645 149 D HN -0.110 nan 8.370 nan 0.000 0.502 150 L N 1.382 122.740 121.223 0.224 0.000 2.346 150 L HA 0.397 4.478 4.340 -0.432 0.000 0.274 150 L C -0.537 176.423 176.870 0.151 0.000 1.007 150 L CA -0.866 54.045 54.840 0.118 0.000 0.818 150 L CB 1.882 44.063 42.059 0.203 0.000 1.284 150 L HN 0.156 nan 8.230 nan 0.000 0.424 151 D N 1.365 121.778 120.400 0.021 0.000 2.192 151 D HA 0.602 4.983 4.640 -0.432 0.000 0.246 151 D C -0.128 176.272 176.300 0.167 0.000 1.042 151 D CA 0.013 54.079 54.000 0.111 0.000 0.847 151 D CB 2.256 43.069 40.800 0.023 0.000 1.186 151 D HN 0.628 nan 8.370 nan 0.000 0.461 152 G N -0.270 108.647 108.800 0.195 0.000 2.524 152 G HA2 0.549 4.250 3.960 -0.432 0.000 0.310 152 G HA3 0.549 4.250 3.960 -0.432 0.000 0.310 152 G C -1.106 173.890 174.900 0.161 0.000 1.279 152 G CA -0.579 44.651 45.100 0.218 0.000 0.974 152 G HN 0.308 nan 8.290 nan 0.000 0.484 153 S N -0.195 115.628 115.700 0.204 0.000 2.543 153 S HA 0.828 5.039 4.470 -0.432 0.000 0.271 153 S C -1.362 173.360 174.600 0.205 0.000 1.148 153 S CA -0.776 57.468 58.200 0.073 0.000 0.914 153 S CB 0.725 63.945 63.200 0.034 0.000 1.096 153 S HN 1.285 nan 8.310 nan 0.000 0.471 154 F N -0.105 119.856 119.950 0.017 0.000 2.654 154 F HA 0.692 4.957 4.527 -0.435 0.000 0.308 154 F C -0.552 175.223 175.800 -0.042 0.000 1.108 154 F CA -0.869 57.133 58.000 0.005 0.000 0.957 154 F CB 0.994 39.997 39.000 0.006 0.000 1.309 154 F HN 0.323 nan 8.300 nan 0.000 0.446 155 T N 2.102 116.754 114.554 0.162 0.000 2.882 155 T HA 0.557 4.648 4.350 -0.432 0.000 0.287 155 T C -0.719 174.071 174.700 0.150 0.000 0.992 155 T CA -0.468 61.659 62.100 0.045 0.000 1.076 155 T CB 1.055 69.924 68.868 0.003 0.000 0.961 155 T HN 0.759 nan 8.240 nan 0.000 0.490 156 R N 1.534 122.050 120.500 0.026 0.000 2.621 156 R HA 0.626 4.707 4.340 -0.432 0.000 0.292 156 R C -0.738 175.479 176.300 -0.138 0.000 0.969 156 R CA -0.595 55.495 56.100 -0.017 0.000 0.887 156 R CB 1.314 31.635 30.300 0.034 0.000 1.180 156 R HN 0.813 nan 8.270 nan 0.000 0.450 157 T N -0.081 114.387 114.554 -0.143 0.000 2.907 157 T HA 0.581 4.672 4.350 -0.432 0.000 0.292 157 T C -0.667 173.962 174.700 -0.119 0.000 1.043 157 T CA -0.651 61.425 62.100 -0.039 0.000 1.003 157 T CB 1.071 70.001 68.868 0.104 0.000 1.084 157 T HN 0.254 nan 8.240 nan 0.000 0.483 158 F N 0.678 120.755 119.950 0.212 0.000 2.458 158 F HA 0.619 4.908 4.527 -0.397 0.000 0.330 158 F C 0.920 176.806 175.800 0.145 0.000 1.082 158 F CA -0.851 57.251 58.000 0.170 0.000 0.995 158 F CB 2.170 41.286 39.000 0.194 0.000 1.170 158 F HN 0.545 nan 8.300 nan 0.000 0.478 159 S N 2.827 118.649 115.700 0.205 0.000 2.537 159 S HA 0.574 4.785 4.470 -0.432 0.000 0.275 159 S C -0.368 174.198 174.600 -0.057 0.000 1.272 159 S CA -0.648 57.527 58.200 -0.043 0.000 1.050 159 S CB 0.472 63.620 63.200 -0.086 0.000 0.961 159 S HN 0.336 nan 8.310 nan 0.000 0.496 160 L N 2.891 124.040 121.223 -0.124 0.000 2.344 160 L HA 0.499 4.580 4.340 -0.432 0.000 0.272 160 L C 1.780 178.583 176.870 -0.112 0.000 1.035 160 L CA -0.830 53.949 54.840 -0.101 0.000 0.807 160 L CB 0.767 42.786 42.059 -0.067 0.000 1.237 160 L HN 0.673 nan 8.230 nan 0.000 0.442 161 R N 1.140 121.583 120.500 -0.095 0.000 2.134 161 R HA -0.219 3.862 4.340 -0.432 0.000 0.248 161 R C 1.336 177.597 176.300 -0.064 0.000 1.143 161 R CA 2.406 58.462 56.100 -0.074 0.000 0.957 161 R CB -0.068 30.195 30.300 -0.061 0.000 0.867 161 R HN 0.883 nan 8.270 nan 0.000 0.441 162 D N -2.006 118.359 120.400 -0.060 0.000 2.349 162 D HA 0.031 4.411 4.640 -0.432 0.000 0.224 162 D C 1.058 177.324 176.300 -0.056 0.000 1.029 162 D CA 0.977 54.949 54.000 -0.046 0.000 0.879 162 D CB 0.392 41.173 40.800 -0.030 0.000 0.906 162 D HN 0.486 nan 8.370 nan 0.000 0.528 163 G N -0.951 107.792 108.800 -0.096 0.000 2.218 163 G HA2 -0.148 3.553 3.960 -0.432 0.000 0.216 163 G HA3 -0.148 3.553 3.960 -0.432 0.000 0.216 163 G C 0.660 175.434 174.900 -0.210 0.000 0.994 163 G CA 0.011 45.035 45.100 -0.128 0.000 0.637 163 G HN 0.773 nan 8.290 nan 0.000 0.505 164 G N -0.891 107.812 108.800 -0.162 0.000 2.508 164 G HA2 0.611 4.312 3.960 -0.432 0.000 0.278 164 G HA3 0.611 4.312 3.960 -0.432 0.000 0.278 164 G C -0.583 174.146 174.900 -0.285 0.000 1.389 164 G CA -0.664 44.367 45.100 -0.114 0.000 1.050 164 G HN 0.398 nan 8.290 nan 0.000 0.522 165 Y N -2.354 118.012 120.300 0.111 0.000 2.545 165 Y HA 0.487 4.774 4.550 -0.440 0.000 0.348 165 Y C -1.170 174.884 175.900 0.257 0.000 1.002 165 Y CA -0.759 57.437 58.100 0.160 0.000 1.039 165 Y CB 2.528 41.058 38.460 0.116 0.000 1.271 165 Y HN 0.503 nan 8.280 nan 0.000 0.467 166 Y N 2.310 122.810 120.300 0.333 0.000 2.326 166 Y HA 0.602 5.127 4.550 -0.041 0.000 0.331 166 Y C -0.593 175.531 175.900 0.373 0.000 0.962 166 Y CA -1.333 56.958 58.100 0.318 0.000 1.167 166 Y CB 1.308 39.953 38.460 0.308 0.000 1.148 166 Y HN 0.567 nan 8.280 nan 0.000 0.463 167 S N 3.610 119.317 115.700 0.011 0.000 2.621 167 S HA 0.959 5.170 4.470 -0.432 0.000 0.302 167 S C -0.691 173.744 174.600 -0.275 0.000 1.093 167 S CA -0.232 57.916 58.200 -0.087 0.000 1.017 167 S CB 1.695 64.878 63.200 -0.030 0.000 1.077 167 S HN 0.946 nan 8.310 nan 0.000 0.517 168 S N -0.173 115.338 115.700 -0.316 0.000 2.607 168 S HA 0.786 4.996 4.470 -0.432 0.000 0.273 168 S C -0.748 173.639 174.600 -0.355 0.000 1.148 168 S CA -0.517 57.379 58.200 -0.507 0.000 0.833 168 S CB 0.896 63.457 63.200 -1.065 0.000 1.130 168 S HN 1.923 nan 8.310 nan 0.000 0.470 169 V N -0.843 118.853 119.914 -0.364 0.000 2.540 169 V HA 0.936 4.797 4.120 -0.432 0.000 0.302 169 V C -0.838 175.024 176.094 -0.386 0.000 1.035 169 V CA -0.718 61.398 62.300 -0.306 0.000 0.873 169 V CB 1.045 32.744 31.823 -0.206 0.000 0.992 169 V HN 0.843 nan 8.190 nan 0.000 0.428 170 V N 3.701 123.294 119.914 -0.535 0.000 2.540 170 V HA 0.596 4.457 4.120 -0.432 0.000 0.302 170 V C -0.805 174.989 176.094 -0.501 0.000 1.035 170 V CA -0.311 61.613 62.300 -0.626 0.000 0.873 170 V CB 1.730 32.871 31.823 -1.136 0.000 0.992 170 V HN 1.020 nan 8.190 nan 0.000 0.428 171 D N 2.488 122.698 120.400 -0.316 0.000 2.498 171 D HA 0.605 4.986 4.640 -0.432 0.000 0.247 171 D C -0.857 175.294 176.300 -0.248 0.000 1.070 171 D CA -0.224 53.633 54.000 -0.238 0.000 0.842 171 D CB 2.434 43.119 40.800 -0.193 0.000 1.361 171 D HN 0.493 nan 8.370 nan 0.000 0.484 172 S N 0.617 116.213 115.700 -0.174 0.000 2.526 172 S HA 0.427 4.638 4.470 -0.432 0.000 0.293 172 S C -0.955 173.626 174.600 -0.031 0.000 1.092 172 S CA -0.685 57.465 58.200 -0.084 0.000 0.980 172 S CB 1.584 64.849 63.200 0.110 0.000 1.048 172 S HN 0.362 nan 8.310 nan 0.000 0.483 173 H N 1.253 120.396 119.070 0.122 0.000 2.727 173 H HA 0.446 4.745 4.556 -0.429 0.000 0.330 173 H C -0.971 174.468 175.328 0.186 0.000 0.986 173 H CA -0.581 55.551 56.048 0.140 0.000 1.251 173 H CB 1.193 31.021 29.762 0.110 0.000 1.493 173 H HN 0.340 nan 8.280 nan 0.000 0.515 174 M N 2.745 122.566 119.600 0.367 0.000 2.227 174 M HA 0.200 4.421 4.480 -0.432 0.000 0.335 174 M C -0.870 175.647 176.300 0.362 0.000 1.053 174 M CA -0.501 55.006 55.300 0.345 0.000 0.973 174 M CB 1.249 34.111 32.600 0.437 0.000 1.623 174 M HN 0.584 nan 8.290 nan 0.000 0.434 175 H N 2.764 121.926 119.070 0.154 0.000 2.505 175 H HA 0.583 4.880 4.556 -0.432 0.000 0.338 175 H C -1.898 173.485 175.328 0.091 0.000 1.057 175 H CA -0.545 55.611 56.048 0.180 0.000 1.202 175 H CB 0.819 30.660 29.762 0.131 0.000 1.466 175 H HN 0.515 nan 8.280 nan 0.000 0.499 176 F N 4.091 123.795 119.950 -0.410 0.000 2.443 176 F HA 0.225 4.493 4.527 -0.432 0.000 0.335 176 F C 1.543 177.127 175.800 -0.361 0.000 1.104 176 F CA -0.736 57.140 58.000 -0.207 0.000 1.013 176 F CB 1.776 40.707 39.000 -0.114 0.000 1.136 176 F HN 0.587 nan 8.300 nan 0.000 0.470 177 K N 0.878 121.279 120.400 0.003 0.000 2.148 177 K HA 0.005 4.066 4.320 -0.432 0.000 0.204 177 K C 0.215 176.840 176.600 0.042 0.000 1.050 177 K CA 1.085 57.381 56.287 0.014 0.000 0.942 177 K CB 0.189 32.733 32.500 0.072 0.000 0.724 177 K HN 0.566 nan 8.250 nan 0.000 0.446 178 S N -0.306 115.444 115.700 0.083 0.000 2.704 178 S HA 0.621 4.831 4.470 -0.432 0.000 0.305 178 S C -0.968 173.652 174.600 0.034 0.000 1.107 178 S CA -0.691 57.541 58.200 0.053 0.000 0.993 178 S CB 1.645 64.873 63.200 0.046 0.000 1.110 178 S HN 0.389 nan 8.310 nan 0.000 0.534 179 A N 1.170 123.981 122.820 -0.015 0.000 2.565 179 A HA 0.277 4.338 4.320 -0.432 0.000 0.237 179 A C 0.166 177.654 177.584 -0.159 0.000 1.053 179 A CA -0.005 51.982 52.037 -0.082 0.000 0.755 179 A CB -0.668 18.282 19.000 -0.083 0.000 0.980 179 A HN 0.697 nan 8.150 nan 0.000 0.506 180 I N 2.661 123.029 120.570 -0.337 0.000 2.813 180 I HA -0.055 3.856 4.170 -0.432 0.000 0.287 180 I C 1.424 177.341 176.117 -0.333 0.000 1.196 180 I CA 0.117 61.074 61.300 -0.572 0.000 1.421 180 I CB 0.249 37.801 38.000 -0.746 0.000 1.365 180 I HN 0.706 nan 8.210 nan 0.000 0.591 181 H N 8.633 127.466 119.070 -0.395 0.000 3.140 181 H HA -0.040 4.257 4.556 -0.432 0.000 0.316 181 H C -1.576 173.556 175.328 -0.325 0.000 0.986 181 H CA -0.751 55.044 56.048 -0.422 0.000 1.397 181 H CB 1.022 30.451 29.762 -0.555 0.000 1.377 181 H HN 0.360 nan 8.280 nan 0.000 0.585 182 P HA -0.169 nan 4.420 nan 0.000 0.220 182 P C 1.468 178.670 177.300 -0.163 0.000 1.148 182 P CA 1.523 64.420 63.100 -0.338 0.000 0.803 182 P CB 0.064 31.547 31.700 -0.361 0.000 0.782 183 S N -0.704 115.004 115.700 0.013 0.000 2.399 183 S HA -0.118 4.093 4.470 -0.432 0.000 0.231 183 S C 1.895 176.557 174.600 0.105 0.000 1.022 183 S CA 0.976 59.200 58.200 0.040 0.000 0.983 183 S CB -1.087 62.154 63.200 0.069 0.000 0.803 183 S HN -0.054 nan 8.310 nan 0.000 0.480 184 I N 1.485 122.092 120.570 0.062 0.000 2.494 184 I HA 0.148 4.059 4.170 -0.432 0.000 0.250 184 I C 2.395 178.483 176.117 -0.049 0.000 1.112 184 I CA 0.507 61.814 61.300 0.011 0.000 1.438 184 I CB -1.376 36.548 38.000 -0.127 0.000 1.111 184 I HN 0.313 nan 8.210 nan 0.000 0.431 185 L N 0.161 121.323 121.223 -0.102 0.000 2.141 185 L HA -0.158 3.923 4.340 -0.432 0.000 0.209 185 L C 1.938 178.773 176.870 -0.059 0.000 1.094 185 L CA 1.203 55.984 54.840 -0.098 0.000 0.763 185 L CB -0.401 41.580 42.059 -0.130 0.000 0.908 185 L HN 0.324 nan 8.230 nan 0.000 0.437 186 Q N -0.797 118.970 119.800 -0.054 0.000 2.280 186 Q HA -0.013 4.067 4.340 -0.432 0.000 0.202 186 Q C 1.391 177.385 176.000 -0.010 0.000 0.903 186 Q CA -0.121 55.656 55.803 -0.044 0.000 0.948 186 Q CB 0.083 28.779 28.738 -0.070 0.000 1.058 186 Q HN 0.482 nan 8.270 nan 0.000 0.493 187 N N 0.419 119.133 118.700 0.024 0.000 2.270 187 N HA -0.109 4.372 4.740 -0.432 0.000 0.181 187 N C 1.102 176.637 175.510 0.042 0.000 1.016 187 N CA 0.802 53.900 53.050 0.081 0.000 0.870 187 N CB 0.113 38.692 38.487 0.154 0.000 0.979 187 N HN 0.363 nan 8.380 nan 0.000 0.431 188 G N -0.012 108.797 108.800 0.014 0.000 2.203 188 G HA2 -0.186 3.515 3.960 -0.432 0.000 0.263 188 G HA3 -0.186 3.515 3.960 -0.432 0.000 0.263 188 G C 0.152 175.051 174.900 -0.002 0.000 1.012 188 G CA 0.740 45.845 45.100 0.008 0.000 0.749 188 G HN 0.785 nan 8.290 nan 0.000 0.512 189 G N -1.337 107.448 108.800 -0.026 0.000 2.488 189 G HA2 0.779 4.480 3.960 -0.432 0.000 0.301 189 G HA3 0.779 4.480 3.960 -0.432 0.000 0.301 189 G C -3.077 171.719 174.900 -0.174 0.000 1.339 189 G CA 0.020 45.076 45.100 -0.073 0.000 0.803 189 G HN 0.356 nan 8.290 nan 0.000 0.482 190 P HA 0.469 nan 4.420 nan 0.000 0.274 190 P C -0.717 176.132 177.300 -0.752 0.000 1.246 190 P CA -0.254 62.455 63.100 -0.651 0.000 0.795 190 P CB 1.261 32.215 31.700 -1.243 0.000 1.006 191 M N 1.544 120.699 119.600 -0.742 0.000 2.404 191 M HA 0.486 4.707 4.480 -0.432 0.000 0.338 191 M C -1.443 174.279 176.300 -0.963 0.000 1.150 191 M CA -0.654 54.208 55.300 -0.731 0.000 1.016 191 M CB 0.430 32.793 32.600 -0.395 0.000 1.672 191 M HN 0.127 nan 8.290 nan 0.000 0.448 192 F N 2.900 122.449 119.950 -0.668 0.000 2.443 192 F HA 0.755 5.022 4.527 -0.433 0.000 0.335 192 F C 0.117 175.510 175.800 -0.678 0.000 1.104 192 F CA -0.786 56.760 58.000 -0.756 0.000 1.013 192 F CB 1.654 39.879 39.000 -1.291 0.000 1.136 192 F HN 0.670 nan 8.300 nan 0.000 0.470 193 A N 4.153 126.865 122.820 -0.181 0.000 2.293 193 A HA 0.521 4.582 4.320 -0.432 0.000 0.312 193 A C -1.304 176.313 177.584 0.054 0.000 1.309 193 A CA -0.486 51.479 52.037 -0.119 0.000 0.839 193 A CB 0.027 18.901 19.000 -0.211 0.000 1.155 193 A HN 0.663 nan 8.150 nan 0.000 0.501 194 F N 3.369 123.395 119.950 0.126 0.000 2.427 194 F HA 0.632 4.901 4.527 -0.429 0.000 0.352 194 F C 0.426 176.245 175.800 0.031 0.000 1.100 194 F CA 0.066 58.153 58.000 0.145 0.000 1.191 194 F CB 0.679 39.843 39.000 0.274 0.000 1.128 194 F HN 0.571 nan 8.300 nan 0.000 0.533 195 R N 5.653 125.674 120.500 -0.799 0.000 2.673 195 R HA 0.579 4.660 4.340 -0.432 0.000 0.281 195 R C -1.217 174.625 176.300 -0.764 0.000 0.991 195 R CA -1.192 54.539 56.100 -0.615 0.000 0.896 195 R CB 2.706 32.776 30.300 -0.382 0.000 1.201 195 R HN 0.812 nan 8.270 nan 0.000 0.457 196 R N -0.287 119.983 120.500 -0.384 0.000 2.740 196 R HA 0.682 4.762 4.340 -0.432 0.000 0.273 196 R C -1.071 175.242 176.300 0.022 0.000 0.998 196 R CA -0.949 55.038 56.100 -0.188 0.000 0.900 196 R CB 1.734 31.990 30.300 -0.073 0.000 1.223 196 R HN 0.374 nan 8.270 nan 0.000 0.466 197 V N -1.878 118.070 119.914 0.056 0.000 2.876 197 V HA 0.605 4.466 4.120 -0.432 0.000 0.312 197 V C -0.794 175.375 176.094 0.125 0.000 1.085 197 V CA -0.969 61.397 62.300 0.110 0.000 0.945 197 V CB 2.044 33.940 31.823 0.121 0.000 1.017 197 V HN 0.916 nan 8.190 nan 0.000 0.428 198 E N 2.252 122.527 120.200 0.124 0.000 2.129 198 E HA 0.557 4.648 4.350 -0.432 0.000 0.268 198 E C -1.197 175.421 176.600 0.030 0.000 0.900 198 E CA -0.435 56.023 56.400 0.096 0.000 0.755 198 E CB 2.248 32.021 29.700 0.121 0.000 1.117 198 E HN 0.828 nan 8.360 nan 0.000 0.410 199 E N 1.851 122.042 120.200 -0.015 0.000 2.183 199 E HA 0.289 4.380 4.350 -0.432 0.000 0.271 199 E C -1.161 175.261 176.600 -0.296 0.000 0.919 199 E CA -0.670 55.577 56.400 -0.255 0.000 0.781 199 E CB 1.498 31.012 29.700 -0.310 0.000 1.140 199 E HN 0.200 nan 8.360 nan 0.000 0.402 200 D N 1.917 122.076 120.400 -0.401 0.000 2.363 200 D HA 0.180 4.561 4.640 -0.432 0.000 0.258 200 D C -1.402 174.807 176.300 -0.153 0.000 1.259 200 D CA -0.488 53.389 54.000 -0.205 0.000 0.921 200 D CB 0.138 40.897 40.800 -0.069 0.000 1.201 200 D HN 0.354 nan 8.370 nan 0.000 0.524 201 H N 0.174 119.162 119.070 -0.136 0.000 2.492 201 H HA 0.601 4.897 4.556 -0.434 0.000 0.345 201 H C 0.361 175.613 175.328 -0.127 0.000 1.136 201 H CA -0.662 55.269 56.048 -0.195 0.000 1.202 201 H CB 1.841 31.346 29.762 -0.429 0.000 1.524 201 H HN 0.331 nan 8.280 nan 0.000 0.506 202 S N 1.109 116.824 115.700 0.026 0.000 2.801 202 S HA 0.258 4.469 4.470 -0.432 0.000 0.312 202 S C 0.798 175.347 174.600 -0.084 0.000 1.112 202 S CA -0.855 57.335 58.200 -0.018 0.000 0.943 202 S CB 1.349 64.538 63.200 -0.018 0.000 1.269 202 S HN 0.613 nan 8.310 nan 0.000 0.558 203 N N 0.514 119.158 118.700 -0.093 0.000 2.521 203 N HA 0.017 4.498 4.740 -0.432 0.000 0.188 203 N C 0.878 176.292 175.510 -0.160 0.000 1.146 203 N CA 1.328 54.285 53.050 -0.155 0.000 0.893 203 N CB 0.023 38.426 38.487 -0.141 0.000 0.975 203 N HN 0.857 nan 8.380 nan 0.000 0.451 204 T N -3.776 110.711 114.554 -0.111 0.000 2.966 204 T HA 0.229 4.320 4.350 -0.432 0.000 0.254 204 T C 0.348 175.003 174.700 -0.076 0.000 0.961 204 T CA -0.201 61.844 62.100 -0.092 0.000 0.915 204 T CB 0.643 69.475 68.868 -0.060 0.000 1.186 204 T HN -0.060 nan 8.240 nan 0.000 0.505 205 E N 1.118 121.280 120.200 -0.063 0.000 2.216 205 E HA 0.600 4.691 4.350 -0.432 0.000 0.260 205 E C -1.822 174.769 176.600 -0.016 0.000 0.880 205 E CA -0.706 55.674 56.400 -0.034 0.000 0.765 205 E CB 2.135 31.826 29.700 -0.015 0.000 1.174 205 E HN 0.119 nan 8.360 nan 0.000 0.417 206 L N 1.774 122.991 121.223 -0.011 0.000 2.334 206 L HA 0.749 4.830 4.340 -0.432 0.000 0.276 206 L C 0.244 177.210 176.870 0.160 0.000 1.014 206 L CA -0.359 54.516 54.840 0.059 0.000 0.815 206 L CB 2.088 44.030 42.059 -0.195 0.000 1.268 206 L HN 0.609 nan 8.230 nan 0.000 0.428 207 G N 2.896 111.875 108.800 0.298 0.000 2.731 207 G HA2 0.703 4.404 3.960 -0.432 0.000 0.298 207 G HA3 0.703 4.404 3.960 -0.432 0.000 0.298 207 G C -1.508 173.448 174.900 0.093 0.000 1.424 207 G CA -0.397 44.779 45.100 0.125 0.000 1.029 207 G HN 0.666 nan 8.290 nan 0.000 0.518 208 I N -0.909 119.713 120.570 0.087 0.000 2.828 208 I HA 0.868 4.779 4.170 -0.432 0.000 0.302 208 I C -1.136 174.991 176.117 0.018 0.000 1.101 208 I CA -1.444 59.895 61.300 0.064 0.000 1.031 208 I CB 2.547 40.631 38.000 0.140 0.000 1.231 208 I HN 0.245 nan 8.210 nan 0.000 0.427 209 V N 3.165 123.087 119.914 0.013 0.000 2.448 209 V HA 0.521 4.382 4.120 -0.432 0.000 0.295 209 V C -0.408 175.669 176.094 -0.030 0.000 1.025 209 V CA -0.386 61.888 62.300 -0.044 0.000 0.859 209 V CB 1.446 33.271 31.823 0.003 0.000 0.988 209 V HN 0.879 nan 8.190 nan 0.000 0.431 210 E N 2.942 123.055 120.200 -0.145 0.000 2.222 210 E HA 0.584 4.675 4.350 -0.432 0.000 0.267 210 E C -1.981 174.442 176.600 -0.294 0.000 0.884 210 E CA -0.635 55.719 56.400 -0.076 0.000 0.764 210 E CB 1.882 31.590 29.700 0.014 0.000 1.169 210 E HN 0.627 nan 8.360 nan 0.000 0.413 211 Y N 1.763 122.061 120.300 -0.003 0.000 2.377 211 Y HA 0.336 4.626 4.550 -0.433 0.000 0.339 211 Y C -0.184 175.610 175.900 -0.176 0.000 1.011 211 Y CA -0.599 57.464 58.100 -0.062 0.000 1.093 211 Y CB 2.063 40.568 38.460 0.075 0.000 1.201 211 Y HN 0.373 nan 8.280 nan 0.000 0.455 212 Q N 3.583 123.253 119.800 -0.217 0.000 2.292 212 Q HA 0.414 4.495 4.340 -0.432 0.000 0.270 212 Q C -1.623 174.168 176.000 -0.349 0.000 1.024 212 Q CA -0.790 54.903 55.803 -0.182 0.000 0.768 212 Q CB 2.252 30.962 28.738 -0.047 0.000 1.250 212 Q HN 0.648 nan 8.270 nan 0.000 0.447 213 H N 0.796 120.009 119.070 0.239 0.000 3.013 213 H HA 0.476 4.773 4.556 -0.432 0.000 0.326 213 H C -0.929 174.493 175.328 0.156 0.000 0.973 213 H CA -0.445 55.726 56.048 0.206 0.000 1.369 213 H CB 1.618 31.530 29.762 0.250 0.000 1.598 213 H HN 0.745 nan 8.280 nan 0.000 0.518 214 A N 3.718 126.521 122.820 -0.029 0.000 2.293 214 A HA 0.731 4.792 4.320 -0.432 0.000 0.302 214 A C -0.630 176.908 177.584 -0.076 0.000 1.119 214 A CA -0.402 51.443 52.037 -0.320 0.000 0.823 214 A CB 0.235 18.503 19.000 -1.220 0.000 1.097 214 A HN 0.581 nan 8.150 nan 0.000 0.491 215 F N -0.877 118.957 119.950 -0.194 0.000 2.668 215 F HA 0.629 4.896 4.527 -0.433 0.000 0.309 215 F C 0.272 176.033 175.800 -0.065 0.000 1.117 215 F CA -1.075 56.852 58.000 -0.122 0.000 0.951 215 F CB 1.221 40.191 39.000 -0.051 0.000 1.323 215 F HN 0.357 nan 8.300 nan 0.000 0.451 216 K N 0.327 120.746 120.400 0.031 0.000 2.166 216 K HA 0.157 4.218 4.320 -0.432 0.000 0.201 216 K C 0.280 177.073 176.600 0.322 0.000 1.052 216 K CA 1.381 57.702 56.287 0.057 0.000 0.969 216 K CB 0.166 32.646 32.500 -0.034 0.000 0.761 216 K HN 0.889 nan 8.250 nan 0.000 0.459 217 T N -1.242 113.534 114.554 0.370 0.000 2.909 217 T HA 0.346 4.437 4.350 -0.432 0.000 0.299 217 T C -2.398 172.386 174.700 0.141 0.000 1.073 217 T CA -1.548 60.718 62.100 0.278 0.000 0.999 217 T CB 2.592 71.530 68.868 0.117 0.000 1.098 217 T HN -0.196 nan 8.240 nan 0.000 0.477 218 P HA 0.175 nan 4.420 nan 0.000 0.241 218 P C -0.077 177.043 177.300 -0.300 0.000 1.191 218 P CA 0.358 63.171 63.100 -0.479 0.000 0.771 218 P CB 0.223 31.627 31.700 -0.492 0.000 0.929 219 D N 0.000 120.306 120.400 -0.157 0.000 6.856 219 D HA 0.000 4.381 4.640 -0.432 0.000 0.175 219 D CA 0.000 53.925 54.000 -0.125 0.000 0.868 219 D CB 0.000 40.751 40.800 -0.081 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683