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 1bsf_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQFDKQYNSI IKDIINNGIS DEEFDVRTKW DSDGTPAHTL SVISKQMRFD DATA SEQUENCE NSEVPILTTK KVAWKTAIKE LLWIWQLKSN DVNDLNMMGV HIWDQWKQED DATA SEQUENCE GTIGHAYGFQ LGKKNRSLNG EKVDQVDYLL HQLKNNPSSR RHITMLWNPD DATA SEQUENCE ELDAMALTPC VYETQWYVKH GKLHLEVRAR SNDMALGNPF NVFQYNVLQR DATA SEQUENCE MIAQVTGYEL GEYIFNIGDC HVYTRHIDNL KIQMEREQFE APELWINPEV DATA SEQUENCE KDFYDFTIDD FKLINYKHGD KLLFEVAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.927 174.700 0.378 0.000 1.109 2 T CA 0.000 62.239 62.100 0.232 0.000 1.349 2 T CB 0.000 69.012 68.868 0.240 0.000 0.612 3 Q N 0.730 120.692 119.800 0.269 0.000 2.492 3 Q HA 0.010 4.348 4.340 -0.003 0.000 0.366 3 Q C 0.686 176.951 176.000 0.442 0.000 1.172 3 Q CA 0.143 56.120 55.803 0.289 0.000 1.089 3 Q CB 0.108 28.958 28.738 0.186 0.000 1.174 3 Q HN 0.595 nan 8.270 nan 0.000 0.421 4 F N 3.158 123.270 119.950 0.270 0.000 2.325 4 F HA -0.123 4.402 4.527 -0.002 0.000 0.299 4 F C 1.268 177.231 175.800 0.271 0.000 1.090 4 F CA 1.204 59.392 58.000 0.314 0.000 1.392 4 F CB 0.315 39.342 39.000 0.046 0.000 1.053 4 F HN 0.568 nan 8.300 nan 0.000 0.521 5 D N 0.902 121.355 120.400 0.088 0.000 2.078 5 D HA -0.180 4.458 4.640 -0.003 0.000 0.193 5 D C 2.179 178.486 176.300 0.011 0.000 0.990 5 D CA 1.279 55.279 54.000 -0.001 0.000 0.827 5 D CB -0.145 40.699 40.800 0.074 0.000 0.975 5 D HN 0.254 nan 8.370 nan 0.000 0.451 6 K N 0.758 121.188 120.400 0.050 0.000 2.015 6 K HA -0.207 4.111 4.320 -0.003 0.000 0.216 6 K C 2.121 178.720 176.600 -0.003 0.000 1.052 6 K CA 1.321 57.627 56.287 0.031 0.000 0.937 6 K CB -0.543 31.984 32.500 0.044 0.000 0.719 6 K HN 0.428 nan 8.250 nan 0.000 0.446 7 Q N -0.509 119.289 119.800 -0.004 0.000 2.167 7 Q HA -0.165 4.173 4.340 -0.003 0.000 0.202 7 Q C 2.151 178.094 176.000 -0.095 0.000 0.970 7 Q CA 1.165 56.943 55.803 -0.043 0.000 0.855 7 Q CB -0.435 28.288 28.738 -0.026 0.000 0.911 7 Q HN 0.379 nan 8.270 nan 0.000 0.438 8 Y N 2.883 122.968 120.300 -0.359 0.000 2.070 8 Y HA -0.268 4.280 4.550 -0.003 0.000 0.280 8 Y C 1.475 177.260 175.900 -0.191 0.000 1.148 8 Y CA 2.224 60.059 58.100 -0.441 0.000 1.125 8 Y CB -0.290 37.686 38.460 -0.807 0.000 0.975 8 Y HN 0.112 nan 8.280 nan 0.000 0.492 9 N N -0.945 117.697 118.700 -0.097 0.000 2.459 9 N HA -0.111 4.627 4.740 -0.003 0.000 0.181 9 N C 1.784 177.225 175.510 -0.115 0.000 1.046 9 N CA 1.004 53.988 53.050 -0.109 0.000 0.904 9 N CB -0.252 38.255 38.487 0.033 0.000 0.964 9 N HN 0.180 nan 8.380 nan 0.000 0.444 10 S N -0.234 115.407 115.700 -0.099 0.000 2.481 10 S HA 0.175 4.643 4.470 -0.003 0.000 0.231 10 S C 1.452 175.996 174.600 -0.092 0.000 0.996 10 S CA 0.557 58.712 58.200 -0.074 0.000 0.942 10 S CB -0.018 63.147 63.200 -0.057 0.000 0.768 10 S HN 0.277 nan 8.310 nan 0.000 0.520 11 I N 0.088 120.567 120.570 -0.151 0.000 3.339 11 I HA 0.036 4.204 4.170 -0.003 0.000 0.285 11 I C 1.642 177.660 176.117 -0.166 0.000 1.201 11 I CA 0.185 61.400 61.300 -0.142 0.000 1.434 11 I CB 0.011 37.924 38.000 -0.144 0.000 1.152 11 I HN 0.241 nan 8.210 nan 0.000 0.443 12 I N 1.335 121.747 120.570 -0.262 0.000 2.090 12 I HA -0.295 3.874 4.170 -0.003 0.000 0.236 12 I C 2.501 178.570 176.117 -0.080 0.000 1.064 12 I CA 1.669 62.847 61.300 -0.204 0.000 1.324 12 I CB -0.928 36.915 38.000 -0.262 0.000 1.044 12 I HN 0.167 nan 8.210 nan 0.000 0.399 13 K N 0.982 121.345 120.400 -0.061 0.000 2.089 13 K HA -0.279 4.040 4.320 -0.003 0.000 0.210 13 K C 1.796 178.387 176.600 -0.016 0.000 1.048 13 K CA 2.113 58.388 56.287 -0.021 0.000 0.926 13 K CB -0.251 32.240 32.500 -0.016 0.000 0.714 13 K HN 0.199 nan 8.250 nan 0.000 0.448 14 D N -0.032 120.350 120.400 -0.030 0.000 2.149 14 D HA -0.159 4.480 4.640 -0.003 0.000 0.198 14 D C 1.603 177.900 176.300 -0.006 0.000 0.990 14 D CA 1.349 55.338 54.000 -0.019 0.000 0.839 14 D CB 0.039 40.822 40.800 -0.027 0.000 0.948 14 D HN 0.310 nan 8.370 nan 0.000 0.460 15 I N -0.313 120.253 120.570 -0.007 0.000 2.353 15 I HA -0.150 4.019 4.170 -0.003 0.000 0.248 15 I C 2.229 178.365 176.117 0.031 0.000 1.119 15 I CA 0.518 61.828 61.300 0.017 0.000 1.417 15 I CB -0.122 37.890 38.000 0.021 0.000 1.078 15 I HN 0.035 nan 8.210 nan 0.000 0.421 16 I N 0.852 121.439 120.570 0.029 0.000 2.315 16 I HA -0.244 3.925 4.170 -0.003 0.000 0.248 16 I C 2.155 178.290 176.117 0.030 0.000 1.117 16 I CA 1.244 62.569 61.300 0.042 0.000 1.404 16 I CB -0.324 37.703 38.000 0.046 0.000 1.071 16 I HN 0.261 nan 8.210 nan 0.000 0.419 17 N N 0.264 118.976 118.700 0.019 0.000 2.336 17 N HA -0.020 4.718 4.740 -0.003 0.000 0.177 17 N C 1.264 176.781 175.510 0.011 0.000 1.018 17 N CA 0.971 54.030 53.050 0.014 0.000 0.878 17 N CB -0.077 38.415 38.487 0.008 0.000 0.997 17 N HN 0.319 nan 8.380 nan 0.000 0.433 18 N N -0.107 118.599 118.700 0.010 0.000 2.197 18 N HA 0.090 4.829 4.740 -0.003 0.000 0.201 18 N C 0.667 176.186 175.510 0.015 0.000 1.148 18 N CA -0.025 53.031 53.050 0.009 0.000 0.883 18 N CB 1.074 39.564 38.487 0.005 0.000 1.012 18 N HN 0.039 nan 8.380 nan 0.000 0.507 19 G N 0.946 109.759 108.800 0.022 0.000 2.544 19 G HA2 0.429 4.388 3.960 -0.003 0.000 0.242 19 G HA3 0.429 4.388 3.960 -0.003 0.000 0.242 19 G C -0.170 174.746 174.900 0.026 0.000 1.247 19 G CA -0.234 44.885 45.100 0.031 0.000 0.840 19 G HN 0.081 nan 8.290 nan 0.000 0.578 20 I N 0.682 121.269 120.570 0.028 0.000 2.354 20 I HA 0.173 4.341 4.170 -0.003 0.000 0.292 20 I C 0.693 176.820 176.117 0.017 0.000 0.989 20 I CA -0.369 60.942 61.300 0.018 0.000 1.188 20 I CB 1.896 39.910 38.000 0.022 0.000 1.342 20 I HN 0.323 nan 8.210 nan 0.000 0.457 21 S N 3.722 119.422 115.700 -0.001 0.000 2.549 21 S HA -0.017 4.452 4.470 -0.003 0.000 0.283 21 S C 1.071 175.671 174.600 0.000 0.000 1.320 21 S CA -0.575 57.619 58.200 -0.010 0.000 1.058 21 S CB 0.420 63.594 63.200 -0.043 0.000 0.882 21 S HN 0.755 nan 8.310 nan 0.000 0.498 22 D N 3.001 123.424 120.400 0.038 0.000 2.350 22 D HA -0.130 4.509 4.640 -0.003 0.000 0.216 22 D C 1.246 177.617 176.300 0.119 0.000 0.968 22 D CA 0.550 54.631 54.000 0.135 0.000 0.894 22 D CB -0.202 40.659 40.800 0.102 0.000 0.909 22 D HN 0.646 nan 8.370 nan 0.000 0.520 23 E N 1.359 121.501 120.200 -0.096 0.000 2.239 23 E HA -0.359 3.989 4.350 -0.003 0.000 0.240 23 E C 1.552 178.002 176.600 -0.250 0.000 1.079 23 E CA 3.006 59.185 56.400 -0.369 0.000 0.991 23 E CB -0.348 29.156 29.700 -0.327 0.000 0.863 23 E HN 0.583 nan 8.360 nan 0.000 0.491 24 E N -0.917 119.095 120.200 -0.315 0.000 2.433 24 E HA -0.205 4.143 4.350 -0.003 0.000 0.209 24 E C 0.083 176.318 176.600 -0.608 0.000 1.065 24 E CA 0.891 56.988 56.400 -0.505 0.000 0.863 24 E CB -0.402 28.865 29.700 -0.721 0.000 0.772 24 E HN 0.178 nan 8.360 nan 0.000 0.524 25 F N 0.241 120.182 119.950 -0.015 0.000 2.557 25 F HA 0.314 4.840 4.527 -0.002 0.000 0.336 25 F C 0.100 175.931 175.800 0.052 0.000 1.058 25 F CA -1.647 56.360 58.000 0.011 0.000 0.988 25 F CB 1.010 40.011 39.000 0.002 0.000 1.275 25 F HN -0.318 nan 8.300 nan 0.000 0.488 26 D N 1.372 121.929 120.400 0.261 0.000 2.741 26 D HA 0.247 4.885 4.640 -0.003 0.000 0.233 26 D C -0.208 176.142 176.300 0.083 0.000 1.160 26 D CA -0.010 54.075 54.000 0.142 0.000 1.003 26 D CB -0.072 40.783 40.800 0.093 0.000 1.064 26 D HN 0.338 nan 8.370 nan 0.000 0.503 27 V N -1.074 118.879 119.914 0.066 0.000 3.061 27 V HA 0.252 4.371 4.120 -0.003 0.000 0.306 27 V C 1.426 177.463 176.094 -0.095 0.000 1.118 27 V CA 0.230 62.486 62.300 -0.075 0.000 1.231 27 V CB 0.724 32.386 31.823 -0.268 0.000 0.956 27 V HN 0.364 nan 8.190 nan 0.000 0.499 28 R N 2.220 122.664 120.500 -0.093 0.000 2.175 28 R HA 0.219 4.557 4.340 -0.003 0.000 0.202 28 R C 1.349 177.594 176.300 -0.091 0.000 1.018 28 R CA 0.929 56.987 56.100 -0.070 0.000 1.029 28 R CB -1.372 28.904 30.300 -0.040 0.000 0.959 28 R HN 1.083 nan 8.270 nan 0.000 0.480 29 T N 0.975 115.458 114.554 -0.120 0.000 2.919 29 T HA 0.431 4.780 4.350 -0.003 0.000 0.302 29 T C -0.070 174.499 174.700 -0.218 0.000 1.031 29 T CA -0.082 61.947 62.100 -0.119 0.000 1.127 29 T CB 0.816 69.641 68.868 -0.073 0.000 0.952 29 T HN 0.649 nan 8.240 nan 0.000 0.540 30 K N 0.919 121.208 120.400 -0.185 0.000 2.533 30 K HA 0.420 4.738 4.320 -0.003 0.000 0.272 30 K C -0.707 175.805 176.600 -0.146 0.000 0.985 30 K CA -1.359 54.777 56.287 -0.252 0.000 0.876 30 K CB 1.290 33.718 32.500 -0.119 0.000 1.452 30 K HN 0.605 nan 8.250 nan 0.000 0.439 31 W N 0.962 122.287 121.300 0.041 0.000 1.549 31 W HA 0.025 4.684 4.660 -0.002 0.000 0.402 31 W C 0.611 177.149 176.519 0.032 0.000 1.923 31 W CA 0.381 57.754 57.345 0.047 0.000 2.123 31 W CB 0.101 29.592 29.460 0.052 0.000 1.614 31 W HN 0.797 nan 8.180 nan 0.000 0.858 32 D N -2.184 118.426 120.400 0.350 0.000 2.480 32 D HA 0.004 4.643 4.640 -0.003 0.000 0.276 32 D C 1.127 177.502 176.300 0.124 0.000 1.294 32 D CA 0.040 54.145 54.000 0.176 0.000 0.829 32 D CB 0.306 41.186 40.800 0.133 0.000 1.242 32 D HN 0.088 nan 8.370 nan 0.000 0.513 33 S N -0.538 115.243 115.700 0.135 0.000 2.502 33 S HA 0.049 4.517 4.470 -0.003 0.000 0.215 33 S C 0.468 175.116 174.600 0.080 0.000 1.009 33 S CA 0.570 58.814 58.200 0.073 0.000 0.908 33 S CB 0.274 63.490 63.200 0.026 0.000 0.801 33 S HN 0.325 nan 8.310 nan 0.000 0.505 34 D N -1.587 118.887 120.400 0.123 0.000 2.530 34 D HA 0.171 4.809 4.640 -0.003 0.000 0.290 34 D C 1.240 177.607 176.300 0.111 0.000 1.398 34 D CA 0.501 54.565 54.000 0.107 0.000 0.848 34 D CB -0.270 40.597 40.800 0.113 0.000 1.279 34 D HN 0.410 nan 8.370 nan 0.000 0.483 35 G N 2.180 111.054 108.800 0.123 0.000 2.343 35 G HA2 -0.388 3.571 3.960 -0.003 0.000 0.264 35 G HA3 -0.388 3.571 3.960 -0.003 0.000 0.264 35 G C 0.782 175.727 174.900 0.074 0.000 0.989 35 G CA 1.268 46.420 45.100 0.085 0.000 0.627 35 G HN 0.759 nan 8.290 nan 0.000 0.549 36 T N 0.985 115.609 114.554 0.118 0.000 2.866 36 T HA 0.411 4.760 4.350 -0.003 0.000 0.293 36 T C -1.924 172.784 174.700 0.014 0.000 1.005 36 T CA -0.383 61.781 62.100 0.105 0.000 1.162 36 T CB 0.953 69.931 68.868 0.184 0.000 0.968 36 T HN 0.231 nan 8.240 nan 0.000 0.530 37 P HA 0.270 nan 4.420 nan 0.000 0.261 37 P C -0.204 176.854 177.300 -0.405 0.000 1.183 37 P CA -0.062 62.900 63.100 -0.230 0.000 0.761 37 P CB 0.069 31.664 31.700 -0.176 0.000 0.785 38 A N 4.388 126.738 122.820 -0.783 0.000 2.388 38 A HA 0.329 4.647 4.320 -0.003 0.000 0.257 38 A C -0.060 177.045 177.584 -0.799 0.000 1.095 38 A CA 0.084 51.409 52.037 -1.186 0.000 0.791 38 A CB 0.011 17.632 19.000 -2.298 0.000 1.029 38 A HN 0.558 nan 8.150 nan 0.000 0.489 39 H N -0.110 118.783 119.070 -0.296 0.000 2.679 39 H HA 0.634 5.189 4.556 -0.003 0.000 0.367 39 H C 0.186 175.380 175.328 -0.223 0.000 1.162 39 H CA 0.393 56.301 56.048 -0.233 0.000 1.181 39 H CB 2.209 31.908 29.762 -0.104 0.000 1.693 39 H HN 0.885 nan 8.280 nan 0.000 0.538 40 T N 0.044 114.517 114.554 -0.136 0.000 2.883 40 T HA 0.723 5.071 4.350 -0.003 0.000 0.284 40 T C -0.681 174.001 174.700 -0.030 0.000 1.041 40 T CA -0.786 61.218 62.100 -0.159 0.000 1.007 40 T CB 1.375 69.985 68.868 -0.432 0.000 1.220 40 T HN 0.296 nan 8.240 nan 0.000 0.552 41 L N 1.361 122.595 121.223 0.018 0.000 2.370 41 L HA 0.798 5.137 4.340 -0.003 0.000 0.266 41 L C -0.362 176.554 176.870 0.078 0.000 1.002 41 L CA -0.655 54.212 54.840 0.044 0.000 0.818 41 L CB 2.604 44.699 42.059 0.060 0.000 1.325 41 L HN 1.104 nan 8.230 nan 0.000 0.418 42 S N 0.404 116.146 115.700 0.070 0.000 2.625 42 S HA 0.887 5.355 4.470 -0.003 0.000 0.271 42 S C -0.977 173.665 174.600 0.070 0.000 1.161 42 S CA -0.844 57.417 58.200 0.102 0.000 0.820 42 S CB 1.999 65.272 63.200 0.123 0.000 1.137 42 S HN 0.646 nan 8.310 nan 0.000 0.470 43 V N -1.557 118.400 119.914 0.073 0.000 3.007 43 V HA 0.780 4.899 4.120 -0.003 0.000 0.311 43 V C -1.049 175.075 176.094 0.050 0.000 1.120 43 V CA -1.023 61.306 62.300 0.048 0.000 0.980 43 V CB 1.301 33.144 31.823 0.033 0.000 1.033 43 V HN 0.970 nan 8.190 nan 0.000 0.429 44 I N 2.601 123.192 120.570 0.035 0.000 2.437 44 I HA 0.563 4.732 4.170 -0.003 0.000 0.298 44 I C 0.689 176.819 176.117 0.021 0.000 0.984 44 I CA -0.157 61.160 61.300 0.029 0.000 1.214 44 I CB 1.672 39.684 38.000 0.019 0.000 1.365 44 I HN 1.146 nan 8.210 nan 0.000 0.469 45 S N 4.250 119.962 115.700 0.021 0.000 3.349 45 S HA -0.139 4.330 4.470 -0.003 0.000 0.437 45 S C -0.590 174.020 174.600 0.017 0.000 0.771 45 S CA 0.551 58.760 58.200 0.015 0.000 1.354 45 S CB -0.634 62.567 63.200 0.002 0.000 1.126 45 S HN 0.570 nan 8.310 nan 0.000 0.687 46 K N 2.439 122.859 120.400 0.032 0.000 2.395 46 K HA 0.557 4.875 4.320 -0.003 0.000 0.247 46 K C -0.294 176.335 176.600 0.049 0.000 0.973 46 K CA -0.700 55.606 56.287 0.033 0.000 0.828 46 K CB 1.945 34.469 32.500 0.040 0.000 1.272 46 K HN 0.776 nan 8.250 nan 0.000 0.439 47 Q N 2.052 121.874 119.800 0.036 0.000 2.315 47 Q HA 0.437 4.775 4.340 -0.003 0.000 0.273 47 Q C -1.548 174.466 176.000 0.023 0.000 1.053 47 Q CA -0.467 55.363 55.803 0.044 0.000 0.817 47 Q CB 1.988 30.725 28.738 -0.001 0.000 1.326 47 Q HN 0.542 nan 8.270 nan 0.000 0.423 48 M N 3.249 122.892 119.600 0.071 0.000 2.181 48 M HA 0.522 5.000 4.480 -0.003 0.000 0.323 48 M C -0.915 175.277 176.300 -0.181 0.000 1.004 48 M CA -0.314 54.971 55.300 -0.026 0.000 0.941 48 M CB 1.855 34.603 32.600 0.246 0.000 1.579 48 M HN 0.429 nan 8.290 nan 0.000 0.427 49 R N 2.460 122.668 120.500 -0.486 0.000 2.711 49 R HA 0.781 5.119 4.340 -0.003 0.000 0.284 49 R C -1.619 174.183 176.300 -0.831 0.000 0.968 49 R CA -0.492 55.357 56.100 -0.419 0.000 0.924 49 R CB 1.963 32.134 30.300 -0.215 0.000 1.162 49 R HN 0.468 nan 8.270 nan 0.000 0.465 50 F N 0.447 120.444 119.950 0.079 0.000 2.561 50 F HA 0.147 4.672 4.527 -0.003 0.000 0.313 50 F C 0.536 176.420 175.800 0.140 0.000 1.126 50 F CA -1.061 57.023 58.000 0.140 0.000 0.918 50 F CB 1.770 40.907 39.000 0.228 0.000 1.199 50 F HN 0.593 nan 8.300 nan 0.000 0.444 51 D N -0.664 119.883 120.400 0.245 0.000 2.363 51 D HA -0.031 4.607 4.640 -0.003 0.000 0.220 51 D C 0.294 176.696 176.300 0.170 0.000 0.994 51 D CA 0.511 54.617 54.000 0.176 0.000 0.890 51 D CB -0.125 40.747 40.800 0.119 0.000 0.906 51 D HN 0.450 nan 8.370 nan 0.000 0.530 52 N N -1.061 117.764 118.700 0.209 0.000 2.862 52 N HA -0.162 4.576 4.740 -0.003 0.000 0.248 52 N C 0.369 175.933 175.510 0.090 0.000 1.116 52 N CA 0.929 54.059 53.050 0.133 0.000 0.727 52 N CB -1.703 36.837 38.487 0.088 0.000 1.083 52 N HN 0.407 nan 8.380 nan 0.000 0.555 53 S N -1.090 114.675 115.700 0.108 0.000 2.528 53 S HA 0.079 4.547 4.470 -0.003 0.000 0.219 53 S C 0.551 175.195 174.600 0.073 0.000 0.985 53 S CA 0.548 58.797 58.200 0.082 0.000 0.914 53 S CB 0.496 63.748 63.200 0.087 0.000 0.776 53 S HN 0.585 nan 8.310 nan 0.000 0.526 54 E N -0.577 119.673 120.200 0.084 0.000 2.437 54 E HA 0.511 4.859 4.350 -0.003 0.000 0.280 54 E C -1.690 174.928 176.600 0.030 0.000 1.044 54 E CA -1.142 55.294 56.400 0.060 0.000 0.826 54 E CB 1.284 31.033 29.700 0.082 0.000 1.358 54 E HN -0.112 nan 8.360 nan 0.000 0.459 55 V N 2.663 122.574 119.914 -0.006 0.000 2.470 55 V HA 0.224 4.342 4.120 -0.003 0.000 0.276 55 V C -1.945 174.110 176.094 -0.065 0.000 1.040 55 V CA -1.201 61.073 62.300 -0.043 0.000 1.008 55 V CB 0.905 32.708 31.823 -0.033 0.000 0.990 55 V HN 0.531 nan 8.190 nan 0.000 0.477 56 P HA 0.340 nan 4.420 nan 0.000 0.273 56 P C -0.738 176.394 177.300 -0.280 0.000 1.428 56 P CA 0.105 63.002 63.100 -0.337 0.000 0.995 56 P CB 0.595 31.784 31.700 -0.853 0.000 1.286 57 I N 3.091 123.582 120.570 -0.131 0.000 2.692 57 I HA 0.259 4.427 4.170 -0.003 0.000 0.293 57 I C -0.944 175.243 176.117 0.117 0.000 1.200 57 I CA -1.333 59.842 61.300 -0.208 0.000 1.036 57 I CB 1.998 39.740 38.000 -0.430 0.000 1.258 57 I HN 0.032 nan 8.210 nan 0.000 0.421 58 L N 5.487 126.838 121.223 0.212 0.000 2.485 58 L HA 0.208 4.547 4.340 -0.003 0.000 0.275 58 L C 1.100 178.163 176.870 0.321 0.000 1.207 58 L CA 0.712 55.732 54.840 0.299 0.000 0.855 58 L CB 0.977 43.132 42.059 0.160 0.000 1.114 58 L HN 0.872 nan 8.230 nan 0.000 0.485 59 T N -4.367 110.380 114.554 0.320 0.000 3.043 59 T HA -0.005 4.344 4.350 -0.003 0.000 0.272 59 T C 1.063 176.020 174.700 0.428 0.000 0.990 59 T CA 0.300 62.677 62.100 0.462 0.000 0.897 59 T CB 0.039 69.211 68.868 0.506 0.000 1.111 59 T HN 0.684 nan 8.240 nan 0.000 0.529 60 T N -0.340 114.359 114.554 0.241 0.000 3.163 60 T HA 0.390 4.739 4.350 -0.003 0.000 0.252 60 T C 0.100 174.899 174.700 0.166 0.000 1.056 60 T CA -0.391 61.819 62.100 0.182 0.000 0.947 60 T CB -0.428 68.500 68.868 0.101 0.000 1.016 60 T HN 0.750 nan 8.240 nan 0.000 0.554 61 K N -0.348 120.149 120.400 0.161 0.000 2.675 61 K HA 0.302 4.620 4.320 -0.003 0.000 0.280 61 K C -1.911 174.673 176.600 -0.026 0.000 0.993 61 K CA -0.976 55.353 56.287 0.071 0.000 0.863 61 K CB 1.065 33.612 32.500 0.078 0.000 1.438 61 K HN -0.094 nan 8.250 nan 0.000 0.389 62 K N 2.281 122.531 120.400 -0.249 0.000 2.218 62 K HA 0.364 4.682 4.320 -0.003 0.000 0.276 62 K C -0.888 175.665 176.600 -0.078 0.000 1.022 62 K CA -0.523 55.493 56.287 -0.453 0.000 0.946 62 K CB 1.466 33.487 32.500 -0.798 0.000 1.000 62 K HN 0.431 nan 8.250 nan 0.000 0.468 63 V N 1.915 121.870 119.914 0.068 0.000 2.881 63 V HA 0.299 4.418 4.120 -0.003 0.000 0.316 63 V C 0.278 176.477 176.094 0.175 0.000 1.070 63 V CA -0.725 61.636 62.300 0.101 0.000 0.976 63 V CB 1.646 33.456 31.823 -0.022 0.000 1.038 63 V HN 0.909 nan 8.190 nan 0.000 0.446 64 A N 3.615 126.587 122.820 0.252 0.000 2.810 64 A HA 0.042 4.361 4.320 -0.003 0.000 0.247 64 A C 1.364 179.057 177.584 0.182 0.000 1.576 64 A CA -0.163 52.025 52.037 0.251 0.000 1.294 64 A CB -0.909 18.331 19.000 0.400 0.000 0.976 64 A HN 1.080 nan 8.150 nan 0.000 0.631 65 W N 0.359 121.654 121.300 -0.008 0.000 2.296 65 W HA -0.237 4.422 4.660 -0.003 0.000 0.296 65 W C 0.923 177.517 176.519 0.125 0.000 1.220 65 W CA 1.606 58.895 57.345 -0.094 0.000 1.223 65 W CB -0.359 28.924 29.460 -0.295 0.000 1.139 65 W HN 0.375 nan 8.180 nan 0.000 0.534 66 K N 0.520 120.345 120.400 -0.958 0.000 2.044 66 K HA -0.047 4.272 4.320 -0.003 0.000 0.204 66 K C 2.166 178.587 176.600 -0.298 0.000 1.045 66 K CA 2.084 57.808 56.287 -0.938 0.000 0.951 66 K CB -0.774 31.130 32.500 -0.993 0.000 0.738 66 K HN 0.050 nan 8.250 nan 0.000 0.443 67 T N 1.535 116.023 114.554 -0.111 0.000 2.849 67 T HA -0.122 4.226 4.350 -0.003 0.000 0.270 67 T C 1.895 176.745 174.700 0.250 0.000 1.066 67 T CA 1.224 63.383 62.100 0.098 0.000 1.130 67 T CB -0.136 68.846 68.868 0.189 0.000 0.864 67 T HN 0.256 nan 8.240 nan 0.000 0.481 68 A N 1.303 124.219 122.820 0.159 0.000 1.872 68 A HA 0.102 4.420 4.320 -0.003 0.000 0.214 68 A C 2.285 179.758 177.584 -0.186 0.000 1.187 68 A CA 0.923 52.788 52.037 -0.287 0.000 0.614 68 A CB -0.643 18.044 19.000 -0.521 0.000 0.826 68 A HN 0.490 nan 8.150 nan 0.000 0.442 69 I N -0.732 119.757 120.570 -0.134 0.000 2.439 69 I HA -0.211 3.958 4.170 -0.003 0.000 0.251 69 I C 2.466 178.514 176.117 -0.116 0.000 1.139 69 I CA 1.152 62.313 61.300 -0.231 0.000 1.438 69 I CB -0.191 37.635 38.000 -0.290 0.000 1.085 69 I HN 0.304 nan 8.210 nan 0.000 0.427 70 K N 0.652 121.025 120.400 -0.046 0.000 2.032 70 K HA -0.269 4.049 4.320 -0.003 0.000 0.209 70 K C 2.028 178.653 176.600 0.042 0.000 1.048 70 K CA 1.843 58.130 56.287 -0.001 0.000 0.927 70 K CB -0.181 32.305 32.500 -0.024 0.000 0.712 70 K HN 0.323 nan 8.250 nan 0.000 0.441 71 E N 0.942 121.192 120.200 0.084 0.000 2.268 71 E HA -0.193 4.155 4.350 -0.003 0.000 0.195 71 E C 1.961 178.690 176.600 0.215 0.000 0.995 71 E CA 0.506 57.006 56.400 0.167 0.000 0.836 71 E CB 0.064 29.954 29.700 0.317 0.000 0.763 71 E HN 0.128 nan 8.360 nan 0.000 0.491 72 L N 0.757 122.032 121.223 0.088 0.000 2.072 72 L HA -0.094 4.244 4.340 -0.003 0.000 0.205 72 L C 2.100 179.061 176.870 0.151 0.000 1.079 72 L CA 1.476 56.349 54.840 0.055 0.000 0.752 72 L CB -0.326 41.610 42.059 -0.205 0.000 0.906 72 L HN 0.217 nan 8.230 nan 0.000 0.436 73 L N -2.068 119.213 121.223 0.096 0.000 2.083 73 L HA -0.223 4.115 4.340 -0.003 0.000 0.209 73 L C 2.404 179.407 176.870 0.222 0.000 1.083 73 L CA 1.400 56.314 54.840 0.123 0.000 0.752 73 L CB -0.875 41.243 42.059 0.100 0.000 0.899 73 L HN 0.489 nan 8.230 nan 0.000 0.433 74 W N 1.455 122.761 121.300 0.010 0.000 2.333 74 W HA -0.198 4.461 4.660 -0.001 0.000 0.316 74 W C 2.296 178.819 176.519 0.006 0.000 1.215 74 W CA 1.587 58.914 57.345 -0.029 0.000 1.278 74 W CB -0.270 29.107 29.460 -0.139 0.000 1.154 74 W HN -0.028 nan 8.180 nan 0.000 0.486 75 I N -1.527 119.076 120.570 0.055 0.000 2.193 75 I HA -0.227 3.941 4.170 -0.003 0.000 0.240 75 I C 1.948 178.028 176.117 -0.062 0.000 1.084 75 I CA 1.561 62.782 61.300 -0.131 0.000 1.365 75 I CB -0.952 37.067 38.000 0.032 0.000 1.064 75 I HN -0.037 nan 8.210 nan 0.000 0.410 76 W N 0.551 121.895 121.300 0.074 0.000 2.640 76 W HA 0.061 4.719 4.660 -0.002 0.000 0.268 76 W C 2.639 179.331 176.519 0.288 0.000 1.263 76 W CA 0.233 57.683 57.345 0.175 0.000 1.344 76 W CB -0.123 29.469 29.460 0.220 0.000 1.093 76 W HN 0.111 nan 8.180 nan 0.000 0.603 77 Q N -0.156 119.871 119.800 0.379 0.000 2.159 77 Q HA -0.043 4.296 4.340 -0.003 0.000 0.194 77 Q C 2.043 178.230 176.000 0.311 0.000 0.968 77 Q CA 0.794 56.770 55.803 0.288 0.000 0.837 77 Q CB -0.194 28.574 28.738 0.051 0.000 0.920 77 Q HN 0.092 nan 8.270 nan 0.000 0.485 78 L N 0.960 122.299 121.223 0.194 0.000 2.240 78 L HA -0.002 4.336 4.340 -0.003 0.000 0.211 78 L C 0.427 177.319 176.870 0.036 0.000 1.106 78 L CA 1.232 56.150 54.840 0.130 0.000 0.793 78 L CB -0.536 41.611 42.059 0.147 0.000 0.927 78 L HN 0.368 nan 8.230 nan 0.000 0.446 79 K N 0.596 120.982 120.400 -0.022 0.000 3.148 79 K HA -0.175 4.143 4.320 -0.003 0.000 0.267 79 K C 0.370 176.846 176.600 -0.206 0.000 0.996 79 K CA 0.478 56.691 56.287 -0.124 0.000 0.737 79 K CB -1.505 30.969 32.500 -0.044 0.000 1.308 79 K HN 0.290 nan 8.250 nan 0.000 0.470 80 S N 0.671 116.142 115.700 -0.382 0.000 2.593 80 S HA 0.475 4.943 4.470 -0.003 0.000 0.297 80 S C 0.809 174.996 174.600 -0.689 0.000 1.112 80 S CA -0.444 57.534 58.200 -0.369 0.000 1.043 80 S CB 0.956 64.068 63.200 -0.148 0.000 1.054 80 S HN 0.394 nan 8.310 nan 0.000 0.516 81 N N 2.016 120.556 118.700 -0.266 0.000 2.181 81 N HA 0.103 4.842 4.740 -0.003 0.000 0.207 81 N C -0.547 175.052 175.510 0.147 0.000 1.182 81 N CA -0.238 52.703 53.050 -0.182 0.000 0.893 81 N CB -0.332 38.160 38.487 0.007 0.000 1.032 81 N HN 0.575 nan 8.380 nan 0.000 0.513 82 D N 0.725 121.255 120.400 0.218 0.000 2.348 82 D HA 0.096 4.734 4.640 -0.003 0.000 0.253 82 D C 1.224 177.798 176.300 0.457 0.000 1.161 82 D CA -0.311 53.858 54.000 0.282 0.000 0.876 82 D CB 1.706 42.623 40.800 0.195 0.000 1.160 82 D HN -0.153 nan 8.370 nan 0.000 0.459 83 V N 4.247 124.351 119.914 0.318 0.000 2.626 83 V HA -0.187 3.932 4.120 -0.003 0.000 0.252 83 V C 2.050 178.119 176.094 -0.041 0.000 1.067 83 V CA 1.105 63.484 62.300 0.131 0.000 1.081 83 V CB -0.655 31.253 31.823 0.141 0.000 0.686 83 V HN 0.608 nan 8.190 nan 0.000 0.468 84 N N 0.573 119.294 118.700 0.035 0.000 2.094 84 N HA -0.207 4.532 4.740 -0.003 0.000 0.191 84 N C 1.591 177.070 175.510 -0.052 0.000 1.023 84 N CA 1.786 54.829 53.050 -0.012 0.000 0.857 84 N CB -0.392 38.115 38.487 0.033 0.000 1.013 84 N HN 0.463 nan 8.380 nan 0.000 0.426 85 D N 0.828 121.244 120.400 0.027 0.000 2.123 85 D HA -0.114 4.525 4.640 -0.003 0.000 0.196 85 D C 1.993 178.163 176.300 -0.215 0.000 0.992 85 D CA 0.475 54.494 54.000 0.031 0.000 0.833 85 D CB -0.179 40.796 40.800 0.292 0.000 0.954 85 D HN 0.154 nan 8.370 nan 0.000 0.455 86 L N 0.479 121.343 121.223 -0.599 0.000 2.395 86 L HA 0.022 4.360 4.340 -0.003 0.000 0.218 86 L C 1.462 178.002 176.870 -0.549 0.000 1.130 86 L CA 1.165 55.437 54.840 -0.946 0.000 0.826 86 L CB -0.186 40.751 42.059 -1.870 0.000 0.941 86 L HN -0.041 nan 8.230 nan 0.000 0.451 87 N N -1.285 117.167 118.700 -0.413 0.000 2.376 87 N HA -0.090 4.649 4.740 -0.003 0.000 0.177 87 N C 1.756 177.111 175.510 -0.258 0.000 1.024 87 N CA 0.674 53.477 53.050 -0.412 0.000 0.893 87 N CB -0.020 38.272 38.487 -0.326 0.000 0.980 87 N HN 0.336 nan 8.380 nan 0.000 0.439 88 M N 0.327 119.823 119.600 -0.175 0.000 2.374 88 M HA 0.015 4.494 4.480 -0.003 0.000 0.264 88 M C 1.347 177.595 176.300 -0.087 0.000 1.067 88 M CA 1.165 56.409 55.300 -0.093 0.000 1.103 88 M CB 0.224 32.794 32.600 -0.050 0.000 1.402 88 M HN 0.146 nan 8.290 nan 0.000 0.444 89 M N -1.433 118.088 119.600 -0.132 0.000 2.561 89 M HA 0.195 4.673 4.480 -0.003 0.000 0.238 89 M C 1.272 177.518 176.300 -0.089 0.000 1.131 89 M CA 0.860 56.101 55.300 -0.098 0.000 1.046 89 M CB 0.242 32.772 32.600 -0.117 0.000 1.532 89 M HN 0.536 nan 8.290 nan 0.000 0.497 90 G N 0.711 109.446 108.800 -0.109 0.000 2.194 90 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.236 90 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.236 90 G C 0.111 174.985 174.900 -0.043 0.000 0.987 90 G CA -0.219 44.853 45.100 -0.046 0.000 0.635 90 G HN 0.312 nan 8.290 nan 0.000 0.520 91 V N 1.592 121.416 119.914 -0.150 0.000 2.498 91 V HA 0.507 4.626 4.120 -0.003 0.000 0.279 91 V C 1.101 177.064 176.094 -0.220 0.000 1.048 91 V CA -0.223 62.012 62.300 -0.109 0.000 0.967 91 V CB 1.427 33.169 31.823 -0.135 0.000 0.988 91 V HN 0.357 nan 8.190 nan 0.000 0.473 92 H N 3.852 122.931 119.070 0.015 0.000 3.241 92 H HA 0.168 4.723 4.556 -0.002 0.000 0.260 92 H C 1.790 177.188 175.328 0.116 0.000 1.084 92 H CA 0.428 56.501 56.048 0.042 0.000 1.203 92 H CB 0.844 30.617 29.762 0.018 0.000 1.524 92 H HN 0.760 nan 8.280 nan 0.000 0.521 93 I N -2.205 118.516 120.570 0.250 0.000 3.330 93 I HA -0.127 4.041 4.170 -0.003 0.000 0.298 93 I C 0.839 177.120 176.117 0.274 0.000 1.317 93 I CA 0.960 62.390 61.300 0.218 0.000 1.334 93 I CB -0.492 37.595 38.000 0.145 0.000 1.031 93 I HN 0.025 nan 8.210 nan 0.000 0.547 94 W N 0.230 121.610 121.300 0.132 0.000 2.661 94 W HA 0.241 4.900 4.660 -0.003 0.000 0.288 94 W C 1.539 178.207 176.519 0.248 0.000 1.014 94 W CA -0.249 57.255 57.345 0.265 0.000 1.396 94 W CB 0.033 29.531 29.460 0.064 0.000 0.963 94 W HN 0.020 nan 8.180 nan 0.000 0.584 95 D N 0.411 120.995 120.400 0.307 0.000 2.254 95 D HA -0.273 4.365 4.640 -0.003 0.000 0.201 95 D C 1.741 178.093 176.300 0.087 0.000 0.998 95 D CA 1.579 55.691 54.000 0.188 0.000 0.885 95 D CB -0.221 40.682 40.800 0.171 0.000 0.915 95 D HN 0.274 nan 8.370 nan 0.000 0.460 96 Q N -1.247 118.528 119.800 -0.041 0.000 2.119 96 Q HA -0.081 4.257 4.340 -0.003 0.000 0.201 96 Q C 0.943 176.719 176.000 -0.373 0.000 0.972 96 Q CA 0.920 56.492 55.803 -0.385 0.000 0.847 96 Q CB 0.090 28.258 28.738 -0.950 0.000 0.903 96 Q HN 0.459 nan 8.270 nan 0.000 0.433 97 W N 1.511 122.848 121.300 0.061 0.000 3.305 97 W HA 0.234 4.893 4.660 -0.002 0.000 0.392 97 W C -0.004 176.599 176.519 0.140 0.000 1.121 97 W CA -0.466 56.932 57.345 0.088 0.000 1.909 97 W CB -0.113 29.398 29.460 0.084 0.000 1.065 97 W HN 0.035 nan 8.180 nan 0.000 0.714 98 K N 2.318 122.883 120.400 0.276 0.000 2.379 98 K HA 0.066 4.385 4.320 -0.003 0.000 0.284 98 K C 0.415 177.111 176.600 0.159 0.000 1.044 98 K CA 0.209 56.632 56.287 0.227 0.000 0.974 98 K CB 0.801 33.401 32.500 0.167 0.000 0.962 98 K HN 0.051 nan 8.250 nan 0.000 0.474 99 Q N 2.521 122.413 119.800 0.155 0.000 2.260 99 Q HA 0.013 4.351 4.340 -0.003 0.000 0.238 99 Q C 0.409 176.456 176.000 0.078 0.000 0.948 99 Q CA -0.413 55.453 55.803 0.106 0.000 0.895 99 Q CB 1.198 29.994 28.738 0.098 0.000 1.218 99 Q HN 0.622 nan 8.270 nan 0.000 0.470 100 E N 0.794 121.027 120.200 0.055 0.000 2.401 100 E HA -0.240 4.109 4.350 -0.003 0.000 0.204 100 E C 0.483 177.110 176.600 0.045 0.000 1.036 100 E CA 1.505 57.930 56.400 0.043 0.000 0.856 100 E CB -0.126 29.591 29.700 0.030 0.000 0.770 100 E HN 0.521 nan 8.360 nan 0.000 0.527 101 D N -2.234 118.199 120.400 0.054 0.000 2.433 101 D HA 0.177 4.816 4.640 -0.003 0.000 0.211 101 D C 1.381 177.723 176.300 0.069 0.000 1.114 101 D CA 0.465 54.496 54.000 0.053 0.000 0.837 101 D CB 0.240 41.068 40.800 0.045 0.000 0.984 101 D HN 0.148 nan 8.370 nan 0.000 0.505 102 G N 0.132 108.984 108.800 0.087 0.000 2.254 102 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.225 102 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.225 102 G C 0.585 175.576 174.900 0.152 0.000 1.003 102 G CA 0.418 45.583 45.100 0.108 0.000 0.622 102 G HN 0.830 nan 8.290 nan 0.000 0.507 103 T N -0.793 113.848 114.554 0.146 0.000 2.884 103 T HA 0.671 5.019 4.350 -0.003 0.000 0.277 103 T C 1.481 176.308 174.700 0.211 0.000 0.976 103 T CA -0.110 62.099 62.100 0.182 0.000 0.956 103 T CB 1.401 70.339 68.868 0.117 0.000 1.113 103 T HN 0.972 nan 8.240 nan 0.000 0.554 104 I N -1.180 119.539 120.570 0.248 0.000 3.891 104 I HA 0.588 4.757 4.170 -0.003 0.000 0.331 104 I C 1.175 177.400 176.117 0.179 0.000 1.406 104 I CA -0.509 60.962 61.300 0.286 0.000 1.139 104 I CB -0.942 37.316 38.000 0.430 0.000 1.056 104 I HN 1.123 nan 8.210 nan 0.000 0.399 105 G N 1.934 110.789 108.800 0.091 0.000 2.542 105 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.235 105 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.235 105 G C -0.207 174.658 174.900 -0.057 0.000 1.286 105 G CA -0.158 44.952 45.100 0.015 0.000 0.904 105 G HN 0.596 nan 8.290 nan 0.000 0.577 106 H N 1.592 120.449 119.070 -0.354 0.000 2.768 106 H HA 0.501 5.055 4.556 -0.003 0.000 0.228 106 H C 0.902 176.241 175.328 0.019 0.000 1.812 106 H CA 0.251 56.041 56.048 -0.430 0.000 1.273 106 H CB -0.396 29.157 29.762 -0.349 0.000 1.631 106 H HN 0.813 nan 8.280 nan 0.000 0.526 107 A N 0.070 122.995 122.820 0.174 0.000 2.483 107 A HA 0.455 4.773 4.320 -0.003 0.000 0.286 107 A C -0.594 177.100 177.584 0.182 0.000 1.207 107 A CA -0.688 51.431 52.037 0.137 0.000 0.764 107 A CB 1.128 20.235 19.000 0.178 0.000 1.341 107 A HN 0.431 nan 8.150 nan 0.000 0.428 108 Y N -1.194 119.123 120.300 0.028 0.000 2.782 108 Y HA -0.438 4.111 4.550 -0.002 0.000 0.470 108 Y C 2.333 178.111 175.900 -0.204 0.000 1.120 108 Y CA 2.319 60.378 58.100 -0.068 0.000 2.770 108 Y CB -1.559 36.863 38.460 -0.064 0.000 1.147 108 Y HN 1.082 nan 8.280 nan 0.000 0.619 109 G N -0.965 107.738 108.800 -0.161 0.000 2.475 109 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.220 109 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.220 109 G C 1.284 176.074 174.900 -0.184 0.000 1.125 109 G CA 1.141 46.066 45.100 -0.292 0.000 0.755 109 G HN 0.543 nan 8.290 nan 0.000 0.565 110 F N 0.572 120.389 119.950 -0.222 0.000 2.451 110 F HA 0.026 4.551 4.527 -0.003 0.000 0.299 110 F C 2.547 178.236 175.800 -0.186 0.000 1.101 110 F CA 1.239 59.121 58.000 -0.195 0.000 1.436 110 F CB 0.261 39.151 39.000 -0.182 0.000 1.074 110 F HN 0.082 nan 8.300 nan 0.000 0.553 111 Q N 0.044 119.731 119.800 -0.187 0.000 2.250 111 Q HA 0.094 4.432 4.340 -0.003 0.000 0.200 111 Q C 2.289 178.122 176.000 -0.278 0.000 0.941 111 Q CA 0.946 56.609 55.803 -0.233 0.000 0.872 111 Q CB -0.150 28.514 28.738 -0.122 0.000 0.965 111 Q HN 0.479 nan 8.270 nan 0.000 0.480 112 L N -0.874 120.180 121.223 -0.281 0.000 2.270 112 L HA 0.051 4.389 4.340 -0.003 0.000 0.210 112 L C 2.017 178.769 176.870 -0.196 0.000 1.104 112 L CA 0.895 55.583 54.840 -0.252 0.000 0.804 112 L CB -0.258 41.605 42.059 -0.327 0.000 0.937 112 L HN 0.198 nan 8.230 nan 0.000 0.450 113 G N -0.520 108.133 108.800 -0.245 0.000 2.511 113 G HA2 -0.099 3.860 3.960 -0.003 0.000 0.217 113 G HA3 -0.099 3.860 3.960 -0.003 0.000 0.217 113 G C 0.692 175.442 174.900 -0.250 0.000 1.133 113 G CA -0.251 44.724 45.100 -0.208 0.000 0.792 113 G HN 0.164 nan 8.290 nan 0.000 0.539 114 K N 1.596 121.778 120.400 -0.364 0.000 2.466 114 K HA 0.017 4.335 4.320 -0.003 0.000 0.278 114 K C -0.051 176.430 176.600 -0.198 0.000 1.048 114 K CA 0.313 56.396 56.287 -0.340 0.000 1.088 114 K CB 0.465 32.737 32.500 -0.380 0.000 0.884 114 K HN 0.021 nan 8.250 nan 0.000 0.478 115 K N 3.681 123.987 120.400 -0.156 0.000 2.155 115 K HA 0.003 4.322 4.320 -0.003 0.000 0.240 115 K C 0.188 176.728 176.600 -0.100 0.000 1.193 115 K CA 0.004 56.229 56.287 -0.103 0.000 1.104 115 K CB -0.130 32.322 32.500 -0.080 0.000 1.558 115 K HN 0.574 nan 8.250 nan 0.000 0.313 116 N N 0.054 118.685 118.700 -0.114 0.000 2.236 116 N HA -0.017 4.722 4.740 -0.003 0.000 0.196 116 N C 0.022 175.455 175.510 -0.128 0.000 1.114 116 N CA -0.138 52.843 53.050 -0.114 0.000 0.859 116 N CB 0.469 38.882 38.487 -0.123 0.000 0.982 116 N HN 0.039 nan 8.380 nan 0.000 0.493 117 R N 0.200 120.617 120.500 -0.138 0.000 2.732 117 R HA 0.474 4.812 4.340 -0.003 0.000 0.278 117 R C -0.716 175.535 176.300 -0.082 0.000 0.976 117 R CA -0.597 55.388 56.100 -0.190 0.000 0.963 117 R CB 1.200 31.254 30.300 -0.410 0.000 1.150 117 R HN 0.032 nan 8.270 nan 0.000 0.478 118 S N 1.977 117.638 115.700 -0.064 0.000 2.438 118 S HA 0.438 4.906 4.470 -0.003 0.000 0.293 118 S C -0.179 174.459 174.600 0.064 0.000 1.141 118 S CA -0.679 57.518 58.200 -0.005 0.000 1.080 118 S CB 0.651 63.842 63.200 -0.014 0.000 0.978 118 S HN 0.448 nan 8.310 nan 0.000 0.479 119 L N 4.375 125.622 121.223 0.041 0.000 2.485 119 L HA 0.441 4.779 4.340 -0.003 0.000 0.260 119 L C -0.858 175.985 176.870 -0.044 0.000 0.998 119 L CA -0.115 54.732 54.840 0.010 0.000 0.883 119 L CB 0.242 42.302 42.059 0.002 0.000 1.196 119 L HN 0.640 nan 8.230 nan 0.000 0.443 120 N N 3.715 122.391 118.700 -0.041 0.000 2.699 120 N HA -0.178 4.560 4.740 -0.003 0.000 0.257 120 N C 0.823 176.318 175.510 -0.025 0.000 1.077 120 N CA 1.172 54.198 53.050 -0.039 0.000 0.702 120 N CB -1.132 37.318 38.487 -0.062 0.000 0.886 120 N HN 1.147 nan 8.380 nan 0.000 0.549 121 G N -0.175 108.615 108.800 -0.016 0.000 2.321 121 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.287 121 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.287 121 G C -0.243 174.647 174.900 -0.016 0.000 1.018 121 G CA 1.046 46.138 45.100 -0.014 0.000 0.855 121 G HN 0.761 nan 8.290 nan 0.000 0.507 122 E N -0.371 119.818 120.200 -0.017 0.000 2.343 122 E HA 0.189 4.537 4.350 -0.003 0.000 0.288 122 E C 0.026 176.617 176.600 -0.015 0.000 0.907 122 E CA -0.821 55.568 56.400 -0.018 0.000 0.792 122 E CB 0.843 30.530 29.700 -0.020 0.000 1.275 122 E HN 0.225 nan 8.360 nan 0.000 0.402 123 K N 1.259 121.647 120.400 -0.020 0.000 2.380 123 K HA 0.324 4.642 4.320 -0.003 0.000 0.267 123 K C -0.230 176.360 176.600 -0.017 0.000 0.990 123 K CA -0.073 56.200 56.287 -0.024 0.000 0.946 123 K CB 1.342 33.820 32.500 -0.036 0.000 0.937 123 K HN 0.234 nan 8.250 nan 0.000 0.491 124 V N 1.143 121.050 119.914 -0.012 0.000 3.232 124 V HA 0.077 4.196 4.120 -0.003 0.000 0.303 124 V C -1.532 174.557 176.094 -0.008 0.000 1.311 124 V CA -0.883 61.421 62.300 0.006 0.000 1.061 124 V CB 2.599 34.456 31.823 0.056 0.000 1.085 124 V HN 0.984 nan 8.190 nan 0.000 0.447 125 D N 0.814 121.214 120.400 -0.000 0.000 2.332 125 D HA 0.353 4.992 4.640 -0.003 0.000 0.252 125 D C 0.736 177.050 176.300 0.024 0.000 1.050 125 D CA -0.455 53.529 54.000 -0.027 0.000 0.970 125 D CB 0.895 41.664 40.800 -0.051 0.000 1.141 125 D HN 0.481 nan 8.370 nan 0.000 0.485 126 Q N -0.216 119.573 119.800 -0.019 0.000 2.082 126 Q HA -0.213 4.125 4.340 -0.003 0.000 0.211 126 Q C 2.036 178.094 176.000 0.096 0.000 1.002 126 Q CA 2.018 57.836 55.803 0.025 0.000 0.868 126 Q CB -0.375 28.344 28.738 -0.031 0.000 0.931 126 Q HN 0.479 nan 8.270 nan 0.000 0.414 127 V N 0.934 120.892 119.914 0.073 0.000 2.515 127 V HA -0.210 3.909 4.120 -0.003 0.000 0.250 127 V C 1.522 177.650 176.094 0.057 0.000 1.058 127 V CA 1.851 64.202 62.300 0.086 0.000 1.064 127 V CB -0.400 31.510 31.823 0.144 0.000 0.675 127 V HN 0.278 nan 8.190 nan 0.000 0.461 128 D N -1.547 118.923 120.400 0.117 0.000 2.194 128 D HA -0.112 4.527 4.640 -0.003 0.000 0.204 128 D C 1.860 178.225 176.300 0.108 0.000 0.964 128 D CA 0.846 54.920 54.000 0.124 0.000 0.846 128 D CB -0.053 40.819 40.800 0.119 0.000 0.962 128 D HN 0.533 nan 8.370 nan 0.000 0.490 129 Y N 0.648 120.951 120.300 0.004 0.000 2.184 129 Y HA -0.106 4.442 4.550 -0.003 0.000 0.290 129 Y C 2.029 177.935 175.900 0.010 0.000 1.129 129 Y CA 0.877 58.981 58.100 0.007 0.000 1.144 129 Y CB -0.308 38.149 38.460 -0.005 0.000 0.995 129 Y HN -0.072 nan 8.280 nan 0.000 0.513 130 L N 0.206 121.500 121.223 0.118 0.000 2.079 130 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 130 L C 1.952 178.701 176.870 -0.201 0.000 1.081 130 L CA 1.665 56.486 54.840 -0.032 0.000 0.752 130 L CB -0.903 41.114 42.059 -0.069 0.000 0.896 130 L HN 0.342 nan 8.230 nan 0.000 0.433 131 L N -1.433 119.681 121.223 -0.182 0.000 1.988 131 L HA -0.239 4.099 4.340 -0.003 0.000 0.207 131 L C 2.703 179.492 176.870 -0.136 0.000 1.071 131 L CA 1.719 56.435 54.840 -0.206 0.000 0.744 131 L CB -1.264 40.707 42.059 -0.147 0.000 0.893 131 L HN 0.434 nan 8.230 nan 0.000 0.433 132 H N 0.397 119.368 119.070 -0.166 0.000 2.319 132 H HA -0.180 4.375 4.556 -0.001 0.000 0.299 132 H C 2.242 177.469 175.328 -0.169 0.000 1.092 132 H CA 1.722 57.680 56.048 -0.150 0.000 1.302 132 H CB 0.184 29.855 29.762 -0.152 0.000 1.373 132 H HN 0.302 nan 8.280 nan 0.000 0.497 133 Q N 0.694 120.455 119.800 -0.065 0.000 2.181 133 Q HA -0.092 4.247 4.340 -0.003 0.000 0.205 133 Q C 2.868 178.841 176.000 -0.045 0.000 0.980 133 Q CA 0.579 56.347 55.803 -0.058 0.000 0.862 133 Q CB -0.478 28.174 28.738 -0.144 0.000 0.905 133 Q HN 0.517 nan 8.270 nan 0.000 0.429 134 L N 0.393 121.521 121.223 -0.159 0.000 2.131 134 L HA -0.193 4.146 4.340 -0.003 0.000 0.210 134 L C 1.546 178.345 176.870 -0.118 0.000 1.092 134 L CA 1.378 56.056 54.840 -0.270 0.000 0.759 134 L CB -0.043 41.786 42.059 -0.382 0.000 0.903 134 L HN 0.260 nan 8.230 nan 0.000 0.435 135 K N -1.837 118.510 120.400 -0.088 0.000 2.358 135 K HA 0.140 4.459 4.320 -0.003 0.000 0.200 135 K C 0.734 177.285 176.600 -0.082 0.000 1.030 135 K CA 0.171 56.451 56.287 -0.013 0.000 1.097 135 K CB 0.310 32.770 32.500 -0.068 0.000 0.862 135 K HN 0.212 nan 8.250 nan 0.000 0.534 136 N N 0.462 119.088 118.700 -0.124 0.000 2.118 136 N HA 0.084 4.823 4.740 -0.003 0.000 0.226 136 N C -0.696 174.819 175.510 0.009 0.000 1.305 136 N CA -0.064 52.933 53.050 -0.089 0.000 0.890 136 N CB 0.727 39.096 38.487 -0.197 0.000 1.118 136 N HN 0.082 nan 8.380 nan 0.000 0.511 137 N N 0.332 119.053 118.700 0.036 0.000 2.635 137 N HA 0.108 4.847 4.740 -0.003 0.000 0.252 137 N C -2.426 173.186 175.510 0.170 0.000 1.589 137 N CA -1.168 51.934 53.050 0.087 0.000 0.828 137 N CB 1.002 39.535 38.487 0.076 0.000 1.403 137 N HN -0.067 nan 8.380 nan 0.000 0.518 138 P HA -0.158 nan 4.420 nan 0.000 0.215 138 P C 1.568 178.996 177.300 0.212 0.000 1.157 138 P CA 1.221 64.368 63.100 0.078 0.000 0.863 138 P CB 0.108 31.829 31.700 0.034 0.000 0.787 139 S N -0.328 115.465 115.700 0.154 0.000 2.440 139 S HA -0.100 4.369 4.470 -0.003 0.000 0.238 139 S C 1.326 176.003 174.600 0.127 0.000 1.010 139 S CA 0.640 58.922 58.200 0.137 0.000 0.972 139 S CB -1.420 61.834 63.200 0.090 0.000 0.774 139 S HN 0.203 nan 8.310 nan 0.000 0.501 140 S N 1.125 116.877 115.700 0.087 0.000 2.573 140 S HA 0.046 4.514 4.470 -0.003 0.000 0.297 140 S C 0.503 174.956 174.600 -0.246 0.000 1.280 140 S CA -0.222 57.898 58.200 -0.134 0.000 1.061 140 S CB 0.086 63.100 63.200 -0.310 0.000 0.812 140 S HN 0.613 nan 8.310 nan 0.000 0.500 141 R N 3.224 123.636 120.500 -0.145 0.000 2.893 141 R HA 0.273 4.612 4.340 -0.003 0.000 0.317 141 R C 0.849 177.073 176.300 -0.127 0.000 1.239 141 R CA -0.060 56.002 56.100 -0.063 0.000 1.128 141 R CB 0.206 30.522 30.300 0.026 0.000 1.377 141 R HN 0.549 nan 8.270 nan 0.000 0.583 142 R N -0.723 119.598 120.500 -0.298 0.000 2.541 142 R HA 0.123 4.462 4.340 -0.003 0.000 0.332 142 R C -0.338 175.894 176.300 -0.113 0.000 0.951 142 R CA -0.233 55.767 56.100 -0.166 0.000 1.136 142 R CB 0.607 30.850 30.300 -0.095 0.000 1.449 142 R HN 0.283 nan 8.270 nan 0.000 0.531 143 H N 1.706 120.797 119.070 0.035 0.000 3.643 143 H HA 0.033 4.587 4.556 -0.003 0.000 0.219 143 H C -0.108 175.299 175.328 0.131 0.000 1.120 143 H CA 0.821 56.911 56.048 0.070 0.000 1.448 143 H CB -0.559 29.228 29.762 0.041 0.000 1.639 143 H HN 0.146 nan 8.280 nan 0.000 0.574 144 I N 2.016 122.712 120.570 0.210 0.000 2.569 144 I HA 0.114 4.282 4.170 -0.003 0.000 0.290 144 I C 0.421 176.648 176.117 0.183 0.000 1.088 144 I CA -0.773 60.632 61.300 0.176 0.000 1.047 144 I CB 2.456 40.495 38.000 0.066 0.000 1.237 144 I HN 0.297 nan 8.210 nan 0.000 0.421 145 T N 3.800 118.496 114.554 0.236 0.000 2.859 145 T HA 0.747 5.095 4.350 -0.003 0.000 0.281 145 T C -0.664 174.096 174.700 0.099 0.000 1.005 145 T CA -0.587 61.632 62.100 0.198 0.000 1.025 145 T CB 1.782 70.871 68.868 0.368 0.000 0.977 145 T HN 0.465 nan 8.240 nan 0.000 0.458 146 M N 4.514 124.140 119.600 0.042 0.000 2.213 146 M HA 0.463 4.941 4.480 -0.003 0.000 0.286 146 M C -0.819 175.509 176.300 0.046 0.000 1.008 146 M CA -1.171 54.161 55.300 0.052 0.000 0.937 146 M CB 1.125 33.764 32.600 0.065 0.000 1.600 146 M HN 0.754 nan 8.290 nan 0.000 0.450 147 L N 2.720 124.005 121.223 0.102 0.000 2.253 147 L HA 0.154 4.492 4.340 -0.003 0.000 0.205 147 L C 0.484 177.423 176.870 0.115 0.000 1.078 147 L CA 0.149 55.015 54.840 0.042 0.000 0.805 147 L CB -0.053 41.996 42.059 -0.016 0.000 0.963 147 L HN 0.676 nan 8.230 nan 0.000 0.459 148 W N 3.525 124.879 121.300 0.089 0.000 2.611 148 W HA -0.065 4.594 4.660 -0.003 0.000 0.444 148 W C 0.098 176.633 176.519 0.026 0.000 1.103 148 W CA 0.194 57.567 57.345 0.048 0.000 1.638 148 W CB -0.164 29.362 29.460 0.111 0.000 1.697 148 W HN 0.089 nan 8.180 nan 0.000 0.409 149 N N 7.010 125.630 118.700 -0.133 0.000 2.437 149 N HA 0.129 4.867 4.740 -0.003 0.000 0.243 149 N C -1.253 174.149 175.510 -0.181 0.000 1.041 149 N CA -2.107 50.893 53.050 -0.084 0.000 0.940 149 N CB 1.280 39.738 38.487 -0.048 0.000 1.133 149 N HN 0.154 nan 8.380 nan 0.000 0.506 150 P HA -0.079 nan 4.420 nan 0.000 0.222 150 P C 0.163 177.425 177.300 -0.064 0.000 1.147 150 P CA 0.979 64.044 63.100 -0.058 0.000 0.790 150 P CB 0.640 32.374 31.700 0.057 0.000 0.780 151 D N 0.275 120.651 120.400 -0.040 0.000 2.162 151 D HA -0.059 4.580 4.640 -0.003 0.000 0.203 151 D C 1.314 177.596 176.300 -0.030 0.000 0.967 151 D CA 1.011 54.998 54.000 -0.022 0.000 0.840 151 D CB -0.036 40.768 40.800 0.005 0.000 0.972 151 D HN 0.405 nan 8.370 nan 0.000 0.482 152 E N -0.064 120.115 120.200 -0.035 0.000 2.624 152 E HA 0.171 4.519 4.350 -0.003 0.000 0.210 152 E C 1.655 178.187 176.600 -0.113 0.000 0.997 152 E CA -0.167 56.218 56.400 -0.025 0.000 0.999 152 E CB 0.706 30.496 29.700 0.150 0.000 1.040 152 E HN 0.155 nan 8.360 nan 0.000 0.469 153 L N 0.918 122.022 121.223 -0.198 0.000 2.042 153 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 153 L C 1.434 178.179 176.870 -0.208 0.000 1.076 153 L CA 1.562 56.220 54.840 -0.303 0.000 0.749 153 L CB -0.040 41.772 42.059 -0.412 0.000 0.893 153 L HN 0.076 nan 8.230 nan 0.000 0.432 154 D N -0.629 119.678 120.400 -0.156 0.000 2.350 154 D HA -0.084 4.555 4.640 -0.003 0.000 0.216 154 D C 1.742 177.962 176.300 -0.134 0.000 0.968 154 D CA 0.939 54.867 54.000 -0.121 0.000 0.894 154 D CB 0.147 40.889 40.800 -0.097 0.000 0.909 154 D HN 0.321 nan 8.370 nan 0.000 0.520 155 A N -0.324 122.393 122.820 -0.171 0.000 2.267 155 A HA 0.211 4.529 4.320 -0.003 0.000 0.213 155 A C 0.715 178.188 177.584 -0.185 0.000 1.192 155 A CA -0.115 51.770 52.037 -0.254 0.000 0.851 155 A CB -0.123 18.585 19.000 -0.486 0.000 0.881 155 A HN 0.101 nan 8.150 nan 0.000 0.494 156 M N -0.775 118.763 119.600 -0.102 0.000 2.314 156 M HA 0.480 4.959 4.480 -0.003 0.000 0.342 156 M C 0.979 177.282 176.300 0.006 0.000 1.171 156 M CA -0.094 55.191 55.300 -0.026 0.000 1.098 156 M CB 1.329 33.909 32.600 -0.034 0.000 1.559 156 M HN 0.093 nan 8.290 nan 0.000 0.459 157 A N 2.954 125.820 122.820 0.077 0.000 2.235 157 A HA 0.377 4.696 4.320 -0.003 0.000 0.208 157 A C 0.093 177.757 177.584 0.133 0.000 1.172 157 A CA 0.402 52.515 52.037 0.127 0.000 0.786 157 A CB -0.507 18.614 19.000 0.201 0.000 0.804 157 A HN 0.687 nan 8.150 nan 0.000 0.479 158 L N -4.598 116.667 121.223 0.071 0.000 2.781 158 L HA 0.390 4.728 4.340 -0.003 0.000 0.256 158 L C -0.682 176.204 176.870 0.026 0.000 0.930 158 L CA -0.896 53.949 54.840 0.009 0.000 0.967 158 L CB 0.060 41.986 42.059 -0.221 0.000 1.551 158 L HN -0.037 nan 8.230 nan 0.000 0.445 159 T N 0.903 115.456 114.554 -0.002 0.000 2.779 159 T HA 0.561 4.910 4.350 -0.003 0.000 0.296 159 T C -2.219 172.537 174.700 0.093 0.000 0.938 159 T CA -0.959 61.128 62.100 -0.020 0.000 1.119 159 T CB 0.294 69.180 68.868 0.029 0.000 0.891 159 T HN 0.659 nan 8.240 nan 0.000 0.526 160 P HA 0.181 nan 4.420 nan 0.000 0.269 160 P C 0.159 177.585 177.300 0.210 0.000 1.209 160 P CA -0.501 62.641 63.100 0.070 0.000 0.776 160 P CB 0.791 32.269 31.700 -0.370 0.000 0.876 161 C N 1.428 120.900 119.300 0.285 0.000 3.096 161 C HA 0.037 4.495 4.460 -0.003 0.000 0.284 161 C C 1.143 176.310 174.990 0.296 0.000 1.379 161 C CA 0.225 59.389 59.018 0.244 0.000 1.686 161 C CB -0.316 27.579 27.740 0.259 0.000 2.129 161 C HN 0.337 nan 8.230 nan 0.000 0.586 162 V N 3.006 123.083 119.914 0.272 0.000 2.326 162 V HA 0.054 4.173 4.120 -0.003 0.000 0.249 162 V C 0.468 176.670 176.094 0.179 0.000 1.114 162 V CA 0.247 62.590 62.300 0.073 0.000 1.028 162 V CB -0.957 30.751 31.823 -0.192 0.000 1.170 162 V HN 0.650 nan 8.190 nan 0.000 0.494 163 Y N 2.647 122.930 120.300 -0.027 0.000 2.509 163 Y HA 0.473 5.021 4.550 -0.003 0.000 0.270 163 Y C 0.601 176.519 175.900 0.030 0.000 1.103 163 Y CA -0.773 57.340 58.100 0.022 0.000 1.278 163 Y CB -0.017 38.508 38.460 0.108 0.000 1.087 163 Y HN 0.609 nan 8.280 nan 0.000 0.542 164 E N 0.042 119.950 120.200 -0.487 0.000 2.456 164 E HA 0.693 5.041 4.350 -0.003 0.000 0.276 164 E C -0.962 175.502 176.600 -0.227 0.000 0.981 164 E CA -0.791 55.413 56.400 -0.327 0.000 0.814 164 E CB 2.142 31.543 29.700 -0.499 0.000 1.382 164 E HN 0.127 nan 8.360 nan 0.000 0.459 165 T N -1.800 112.702 114.554 -0.087 0.000 2.885 165 T HA 0.456 4.804 4.350 -0.003 0.000 0.322 165 T C -1.180 173.447 174.700 -0.122 0.000 1.387 165 T CA -0.965 61.053 62.100 -0.137 0.000 1.041 165 T CB 1.657 70.513 68.868 -0.021 0.000 1.287 165 T HN 0.468 nan 8.240 nan 0.000 0.491 166 Q N 1.404 121.024 119.800 -0.300 0.000 2.275 166 Q HA 0.404 4.742 4.340 -0.003 0.000 0.266 166 Q C -1.795 173.886 176.000 -0.532 0.000 1.002 166 Q CA -0.599 55.032 55.803 -0.285 0.000 0.761 166 Q CB 1.682 30.259 28.738 -0.269 0.000 1.255 166 Q HN 0.754 nan 8.270 nan 0.000 0.446 167 W N 2.274 123.351 121.300 -0.372 0.000 2.509 167 W HA 0.567 5.226 4.660 -0.002 0.000 0.351 167 W C -0.611 175.592 176.519 -0.526 0.000 1.107 167 W CA -0.280 56.865 57.345 -0.333 0.000 1.264 167 W CB 0.791 30.117 29.460 -0.224 0.000 1.312 167 W HN 0.436 nan 8.180 nan 0.000 0.608 168 Y N -0.216 120.247 120.300 0.272 0.000 2.504 168 Y HA 0.531 5.080 4.550 -0.002 0.000 0.344 168 Y C -0.584 175.382 175.900 0.111 0.000 1.023 168 Y CA -1.532 56.687 58.100 0.199 0.000 1.020 168 Y CB 1.607 40.147 38.460 0.132 0.000 1.282 168 Y HN -0.008 nan 8.280 nan 0.000 0.454 169 V N 3.965 123.970 119.914 0.152 0.000 2.266 169 V HA 0.376 4.494 4.120 -0.003 0.000 0.271 169 V C -0.672 175.473 176.094 0.084 0.000 1.032 169 V CA -0.964 61.301 62.300 -0.058 0.000 0.806 169 V CB 0.475 32.112 31.823 -0.310 0.000 1.052 169 V HN 0.626 nan 8.190 nan 0.000 0.449 170 K N 3.397 123.904 120.400 0.179 0.000 2.535 170 K HA 0.537 4.856 4.320 -0.003 0.000 0.253 170 K C -0.731 176.004 176.600 0.226 0.000 0.953 170 K CA -0.992 55.377 56.287 0.137 0.000 0.863 170 K CB 1.258 33.774 32.500 0.026 0.000 1.111 170 K HN 0.631 nan 8.250 nan 0.000 0.431 171 H N 0.867 120.016 119.070 0.130 0.000 2.882 171 H HA -0.140 4.414 4.556 -0.003 0.000 0.340 171 H C 1.051 176.464 175.328 0.142 0.000 1.195 171 H CA 1.058 57.179 56.048 0.122 0.000 1.152 171 H CB -1.647 28.178 29.762 0.105 0.000 1.590 171 H HN 1.161 nan 8.280 nan 0.000 0.421 172 G N -0.003 108.981 108.800 0.306 0.000 2.225 172 G HA2 -0.385 3.574 3.960 -0.003 0.000 0.272 172 G HA3 -0.385 3.574 3.960 -0.003 0.000 0.272 172 G C 0.531 175.621 174.900 0.317 0.000 0.996 172 G CA 1.247 46.553 45.100 0.343 0.000 0.710 172 G HN 0.678 nan 8.290 nan 0.000 0.522 173 K N -0.743 119.780 120.400 0.204 0.000 2.259 173 K HA 0.713 5.031 4.320 -0.003 0.000 0.249 173 K C -0.699 175.852 176.600 -0.081 0.000 0.942 173 K CA -1.053 55.257 56.287 0.037 0.000 0.816 173 K CB 1.251 33.728 32.500 -0.038 0.000 1.155 173 K HN 0.052 nan 8.250 nan 0.000 0.428 174 L N 4.708 125.843 121.223 -0.148 0.000 2.298 174 L HA 0.386 4.725 4.340 -0.003 0.000 0.284 174 L C -1.308 175.498 176.870 -0.105 0.000 1.013 174 L CA -0.220 54.573 54.840 -0.079 0.000 0.824 174 L CB 0.591 42.652 42.059 0.003 0.000 1.221 174 L HN 0.731 nan 8.230 nan 0.000 0.418 175 H N 5.590 124.770 119.070 0.183 0.000 2.457 175 H HA 0.484 5.038 4.556 -0.003 0.000 0.335 175 H C -1.012 174.411 175.328 0.158 0.000 1.115 175 H CA -0.861 55.306 56.048 0.199 0.000 1.219 175 H CB 2.897 32.796 29.762 0.229 0.000 1.471 175 H HN 0.446 nan 8.280 nan 0.000 0.491 176 L N 2.530 123.835 121.223 0.137 0.000 2.349 176 L HA 0.317 4.655 4.340 -0.003 0.000 0.278 176 L C -0.320 176.512 176.870 -0.064 0.000 0.996 176 L CA -0.348 54.352 54.840 -0.232 0.000 0.825 176 L CB 1.565 43.343 42.059 -0.468 0.000 1.243 176 L HN 0.624 nan 8.230 nan 0.000 0.412 177 E N 3.326 123.416 120.200 -0.183 0.000 2.183 177 E HA 0.725 5.073 4.350 -0.003 0.000 0.271 177 E C -1.540 174.908 176.600 -0.254 0.000 0.919 177 E CA -0.682 55.644 56.400 -0.123 0.000 0.781 177 E CB 2.171 31.871 29.700 0.001 0.000 1.140 177 E HN 0.518 nan 8.360 nan 0.000 0.402 178 V N 3.029 122.772 119.914 -0.284 0.000 2.962 178 V HA 0.580 4.698 4.120 -0.003 0.000 0.313 178 V C -0.638 175.124 176.094 -0.553 0.000 1.099 178 V CA -0.885 61.158 62.300 -0.428 0.000 0.971 178 V CB 2.252 33.798 31.823 -0.461 0.000 1.028 178 V HN 0.630 nan 8.190 nan 0.000 0.430 179 R N 1.597 121.749 120.500 -0.579 0.000 2.621 179 R HA 0.813 5.152 4.340 -0.003 0.000 0.284 179 R C -1.111 174.982 176.300 -0.346 0.000 0.998 179 R CA -0.214 55.594 56.100 -0.486 0.000 0.895 179 R CB 1.988 32.071 30.300 -0.361 0.000 1.195 179 R HN 0.990 nan 8.270 nan 0.000 0.450 180 A N 3.289 125.990 122.820 -0.197 0.000 2.318 180 A HA 0.360 4.679 4.320 -0.003 0.000 0.324 180 A C 0.328 177.986 177.584 0.123 0.000 1.170 180 A CA -0.901 51.159 52.037 0.037 0.000 0.810 180 A CB 1.105 20.125 19.000 0.033 0.000 1.198 180 A HN 1.004 nan 8.150 nan 0.000 0.484 181 R N 1.102 121.660 120.500 0.097 0.000 2.193 181 R HA 0.216 4.554 4.340 -0.003 0.000 0.213 181 R C 0.715 177.014 176.300 -0.002 0.000 1.055 181 R CA 1.210 57.265 56.100 -0.074 0.000 0.995 181 R CB -0.032 30.037 30.300 -0.385 0.000 0.893 181 R HN 0.450 nan 8.270 nan 0.000 0.459 182 S N -1.033 114.705 115.700 0.064 0.000 2.656 182 S HA 0.465 4.933 4.470 -0.003 0.000 0.273 182 S C -1.934 172.730 174.600 0.106 0.000 1.168 182 S CA -0.874 57.386 58.200 0.100 0.000 0.817 182 S CB 1.523 64.814 63.200 0.151 0.000 1.146 182 S HN 0.401 nan 8.310 nan 0.000 0.475 183 N N 1.204 119.917 118.700 0.022 0.000 3.186 183 N HA 0.077 4.815 4.740 -0.003 0.000 0.230 183 N C -2.658 172.769 175.510 -0.139 0.000 1.062 183 N CA -0.365 52.713 53.050 0.045 0.000 1.084 183 N CB 1.186 39.784 38.487 0.186 0.000 1.662 183 N HN 0.596 nan 8.380 nan 0.000 0.627 184 D N 3.838 124.213 120.400 -0.042 0.000 2.339 184 D HA 0.153 4.791 4.640 -0.003 0.000 0.241 184 D C 1.249 177.599 176.300 0.084 0.000 1.183 184 D CA -0.205 53.786 54.000 -0.015 0.000 0.859 184 D CB 1.027 41.901 40.800 0.124 0.000 1.067 184 D HN 0.457 nan 8.370 nan 0.000 0.484 185 M N 2.929 122.579 119.600 0.084 0.000 2.460 185 M HA -0.037 4.442 4.480 -0.003 0.000 0.263 185 M C 1.720 178.151 176.300 0.217 0.000 1.071 185 M CA 0.535 55.933 55.300 0.163 0.000 1.096 185 M CB -1.083 31.532 32.600 0.026 0.000 1.408 185 M HN 0.472 nan 8.290 nan 0.000 0.463 186 A N -0.628 122.242 122.820 0.083 0.000 2.030 186 A HA 0.202 4.520 4.320 -0.003 0.000 0.215 186 A C 1.837 179.255 177.584 -0.275 0.000 1.164 186 A CA 0.807 52.744 52.037 -0.168 0.000 0.697 186 A CB 0.002 18.842 19.000 -0.267 0.000 0.827 186 A HN 0.473 nan 8.150 nan 0.000 0.457 187 L N -3.250 117.917 121.223 -0.094 0.000 3.227 187 L HA 0.351 4.689 4.340 -0.003 0.000 0.287 187 L C 1.991 178.873 176.870 0.019 0.000 1.161 187 L CA 0.684 55.477 54.840 -0.078 0.000 1.048 187 L CB 0.271 42.266 42.059 -0.107 0.000 1.541 187 L HN 0.235 nan 8.230 nan 0.000 0.590 188 G N -0.499 108.355 108.800 0.090 0.000 2.727 188 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.203 188 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.203 188 G C 1.144 176.198 174.900 0.256 0.000 1.117 188 G CA 0.378 45.575 45.100 0.162 0.000 0.817 188 G HN 0.211 nan 8.290 nan 0.000 0.553 189 N N 1.550 120.397 118.700 0.245 0.000 2.025 189 N HA -0.085 4.654 4.740 -0.003 0.000 0.194 189 N C -0.204 175.417 175.510 0.186 0.000 1.044 189 N CA 1.573 54.778 53.050 0.260 0.000 0.851 189 N CB -0.541 38.139 38.487 0.322 0.000 1.036 189 N HN 0.109 nan 8.380 nan 0.000 0.422 190 P HA -0.144 nan 4.420 nan 0.000 0.217 190 P C 1.434 178.714 177.300 -0.034 0.000 1.148 190 P CA 1.029 64.116 63.100 -0.021 0.000 0.828 190 P CB -0.369 31.392 31.700 0.102 0.000 0.783 191 F N 1.371 121.327 119.950 0.010 0.000 2.098 191 F HA -0.122 4.403 4.527 -0.003 0.000 0.294 191 F C 1.988 177.892 175.800 0.174 0.000 1.107 191 F CA 1.454 59.509 58.000 0.092 0.000 1.234 191 F CB -0.801 38.270 39.000 0.118 0.000 1.002 191 F HN -0.218 nan 8.300 nan 0.000 0.472 192 N N 0.944 119.873 118.700 0.382 0.000 2.013 192 N HA -0.195 4.543 4.740 -0.003 0.000 0.195 192 N C 2.056 177.733 175.510 0.279 0.000 1.051 192 N CA 2.042 55.339 53.050 0.411 0.000 0.851 192 N CB -1.127 37.710 38.487 0.584 0.000 1.044 192 N HN 0.233 nan 8.380 nan 0.000 0.422 193 V N 2.077 121.948 119.914 -0.071 0.000 2.232 193 V HA -0.319 3.799 4.120 -0.003 0.000 0.251 193 V C 2.113 178.179 176.094 -0.046 0.000 1.048 193 V CA 2.302 64.420 62.300 -0.304 0.000 1.029 193 V CB -1.142 30.247 31.823 -0.723 0.000 0.658 193 V HN 0.295 nan 8.190 nan 0.000 0.464 194 F N 1.155 120.869 119.950 -0.393 0.000 2.147 194 F HA -0.327 4.199 4.527 -0.002 0.000 0.301 194 F C 2.668 178.277 175.800 -0.318 0.000 1.084 194 F CA 2.604 60.372 58.000 -0.385 0.000 1.268 194 F CB -0.496 38.262 39.000 -0.403 0.000 1.009 194 F HN 0.355 nan 8.300 nan 0.000 0.486 195 Q N -0.690 118.949 119.800 -0.269 0.000 2.050 195 Q HA -0.276 4.062 4.340 -0.003 0.000 0.202 195 Q C 1.849 177.578 176.000 -0.451 0.000 0.980 195 Q CA 2.025 57.556 55.803 -0.452 0.000 0.840 195 Q CB -0.864 27.683 28.738 -0.318 0.000 0.898 195 Q HN 0.606 nan 8.270 nan 0.000 0.424 196 Y N 0.815 120.998 120.300 -0.195 0.000 2.583 196 Y HA 0.028 4.577 4.550 -0.003 0.000 0.293 196 Y C 1.954 177.593 175.900 -0.436 0.000 1.157 196 Y CA 0.803 58.802 58.100 -0.168 0.000 1.315 196 Y CB 0.101 38.646 38.460 0.141 0.000 1.021 196 Y HN 0.359 nan 8.280 nan 0.000 0.536 197 N N -0.527 117.815 118.700 -0.597 0.000 2.395 197 N HA -0.090 4.648 4.740 -0.003 0.000 0.175 197 N C 1.656 176.728 175.510 -0.729 0.000 1.029 197 N CA 0.631 53.076 53.050 -1.010 0.000 0.897 197 N CB 0.183 38.026 38.487 -1.073 0.000 0.991 197 N HN 0.177 nan 8.380 nan 0.000 0.441 198 V N 1.829 121.272 119.914 -0.785 0.000 2.244 198 V HA -0.204 3.915 4.120 -0.003 0.000 0.244 198 V C 2.576 178.315 176.094 -0.592 0.000 1.042 198 V CA 1.156 62.993 62.300 -0.772 0.000 1.006 198 V CB -0.680 30.558 31.823 -0.975 0.000 0.641 198 V HN 0.256 nan 8.190 nan 0.000 0.446 199 L N 0.256 121.134 121.223 -0.575 0.000 2.103 199 L HA -0.303 4.035 4.340 -0.003 0.000 0.215 199 L C 2.518 179.261 176.870 -0.211 0.000 1.080 199 L CA 2.711 57.283 54.840 -0.445 0.000 0.764 199 L CB -0.748 40.937 42.059 -0.622 0.000 0.890 199 L HN 0.535 nan 8.230 nan 0.000 0.435 200 Q N -0.757 118.919 119.800 -0.208 0.000 2.020 200 Q HA -0.261 4.078 4.340 -0.003 0.000 0.202 200 Q C 2.353 178.320 176.000 -0.054 0.000 0.982 200 Q CA 1.890 57.681 55.803 -0.019 0.000 0.838 200 Q CB -0.154 28.455 28.738 -0.214 0.000 0.899 200 Q HN 0.464 nan 8.270 nan 0.000 0.423 201 R N -0.320 120.066 120.500 -0.191 0.000 2.105 201 R HA -0.096 4.242 4.340 -0.003 0.000 0.239 201 R C 2.335 178.555 176.300 -0.134 0.000 1.135 201 R CA 1.971 57.977 56.100 -0.157 0.000 0.967 201 R CB -0.184 29.990 30.300 -0.209 0.000 0.861 201 R HN 0.383 nan 8.270 nan 0.000 0.442 202 M N -0.111 119.359 119.600 -0.216 0.000 2.077 202 M HA -0.134 4.345 4.480 -0.003 0.000 0.261 202 M C 2.048 178.340 176.300 -0.012 0.000 1.070 202 M CA 1.660 56.795 55.300 -0.276 0.000 1.125 202 M CB -0.180 32.120 32.600 -0.500 0.000 1.339 202 M HN 0.104 nan 8.290 nan 0.000 0.409 203 I N -0.285 120.278 120.570 -0.011 0.000 2.394 203 I HA -0.165 4.003 4.170 -0.003 0.000 0.251 203 I C 2.645 178.747 176.117 -0.026 0.000 1.136 203 I CA 1.012 62.276 61.300 -0.059 0.000 1.425 203 I CB -1.264 36.513 38.000 -0.371 0.000 1.079 203 I HN 0.226 nan 8.210 nan 0.000 0.425 204 A N 1.599 124.423 122.820 0.006 0.000 1.873 204 A HA -0.320 3.999 4.320 -0.003 0.000 0.218 204 A C 2.448 180.067 177.584 0.058 0.000 1.193 204 A CA 2.380 54.446 52.037 0.049 0.000 0.629 204 A CB -0.953 18.069 19.000 0.036 0.000 0.826 204 A HN 0.585 nan 8.150 nan 0.000 0.447 205 Q N 0.043 119.872 119.800 0.048 0.000 2.084 205 Q HA -0.144 4.194 4.340 -0.003 0.000 0.202 205 Q C 1.946 177.983 176.000 0.061 0.000 0.978 205 Q CA 2.733 58.570 55.803 0.055 0.000 0.844 205 Q CB -0.462 28.327 28.738 0.085 0.000 0.898 205 Q HN 0.726 nan 8.270 nan 0.000 0.426 206 V N -0.523 119.455 119.914 0.107 0.000 2.548 206 V HA -0.113 4.005 4.120 -0.003 0.000 0.249 206 V C 2.027 178.132 176.094 0.018 0.000 1.055 206 V CA 1.988 64.333 62.300 0.075 0.000 1.065 206 V CB -1.064 30.848 31.823 0.148 0.000 0.681 206 V HN 0.597 nan 8.190 nan 0.000 0.462 207 T N -1.968 112.602 114.554 0.026 0.000 3.067 207 T HA 0.311 4.659 4.350 -0.003 0.000 0.261 207 T C 1.554 176.230 174.700 -0.040 0.000 1.110 207 T CA 0.613 62.736 62.100 0.040 0.000 1.113 207 T CB -0.394 68.564 68.868 0.149 0.000 0.917 207 T HN 1.798 nan 8.240 nan 0.000 0.499 208 G N 0.977 109.748 108.800 -0.048 0.000 2.385 208 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.294 208 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.294 208 G C -0.539 174.180 174.900 -0.302 0.000 1.070 208 G CA -0.349 44.655 45.100 -0.160 0.000 1.172 208 G HN 0.602 nan 8.290 nan 0.000 0.516 209 Y N -0.843 119.437 120.300 -0.033 0.000 2.470 209 Y HA 0.457 5.005 4.550 -0.003 0.000 0.341 209 Y C 0.578 176.464 175.900 -0.024 0.000 1.021 209 Y CA -1.066 57.020 58.100 -0.025 0.000 1.025 209 Y CB 1.366 39.809 38.460 -0.028 0.000 1.266 209 Y HN 0.339 nan 8.280 nan 0.000 0.448 210 E N 2.504 122.795 120.200 0.153 0.000 2.422 210 E HA 0.196 4.545 4.350 -0.003 0.000 0.260 210 E C -0.959 175.665 176.600 0.039 0.000 1.108 210 E CA -0.291 56.152 56.400 0.071 0.000 0.943 210 E CB 0.639 30.374 29.700 0.058 0.000 0.961 210 E HN 0.454 nan 8.360 nan 0.000 0.443 211 L N 1.159 122.384 121.223 0.003 0.000 2.349 211 L HA 0.349 4.687 4.340 -0.003 0.000 0.275 211 L C 0.818 177.624 176.870 -0.107 0.000 1.115 211 L CA -0.485 54.334 54.840 -0.034 0.000 0.820 211 L CB 0.565 42.612 42.059 -0.019 0.000 1.135 211 L HN 0.485 nan 8.230 nan 0.000 0.445 212 G N 1.412 110.060 108.800 -0.254 0.000 2.606 212 G HA2 0.261 4.220 3.960 -0.003 0.000 0.262 212 G HA3 0.261 4.220 3.960 -0.003 0.000 0.262 212 G C -0.694 174.161 174.900 -0.075 0.000 1.394 212 G CA -0.599 44.159 45.100 -0.570 0.000 1.044 212 G HN 0.622 nan 8.290 nan 0.000 0.553 213 E N -0.814 119.541 120.200 0.260 0.000 2.398 213 E HA 0.120 4.469 4.350 -0.003 0.000 0.263 213 E C -1.366 175.426 176.600 0.320 0.000 1.046 213 E CA -0.121 56.462 56.400 0.305 0.000 0.908 213 E CB 0.766 30.640 29.700 0.290 0.000 0.963 213 E HN 0.307 nan 8.360 nan 0.000 0.431 214 Y N 4.308 124.718 120.300 0.183 0.000 2.328 214 Y HA 0.402 4.951 4.550 -0.003 0.000 0.337 214 Y C -1.067 174.990 175.900 0.261 0.000 0.966 214 Y CA -0.971 57.238 58.100 0.183 0.000 1.136 214 Y CB 0.409 38.975 38.460 0.177 0.000 1.170 214 Y HN 0.316 nan 8.280 nan 0.000 0.470 215 I N 7.589 128.032 120.570 -0.212 0.000 2.436 215 I HA 0.333 4.501 4.170 -0.003 0.000 0.289 215 I C -1.354 174.593 176.117 -0.283 0.000 1.010 215 I CA -0.666 60.512 61.300 -0.202 0.000 1.098 215 I CB 1.667 39.626 38.000 -0.069 0.000 1.266 215 I HN 0.532 nan 8.210 nan 0.000 0.434 216 F N 6.228 125.977 119.950 -0.335 0.000 2.477 216 F HA 0.527 5.052 4.527 -0.002 0.000 0.335 216 F C -0.594 175.153 175.800 -0.087 0.000 1.130 216 F CA -0.466 57.401 58.000 -0.221 0.000 0.948 216 F CB 1.078 39.993 39.000 -0.141 0.000 1.154 216 F HN 0.386 nan 8.300 nan 0.000 0.439 217 N N 7.160 125.734 118.700 -0.211 0.000 2.372 217 N HA 0.506 5.244 4.740 -0.003 0.000 0.291 217 N C -1.096 174.353 175.510 -0.101 0.000 1.024 217 N CA -0.295 52.698 53.050 -0.095 0.000 0.873 217 N CB 2.387 40.797 38.487 -0.128 0.000 1.206 217 N HN 0.512 nan 8.380 nan 0.000 0.486 218 I N 0.243 120.855 120.570 0.069 0.000 2.474 218 I HA 0.390 4.559 4.170 -0.003 0.000 0.294 218 I C 1.422 177.573 176.117 0.056 0.000 1.005 218 I CA -0.575 60.786 61.300 0.103 0.000 1.113 218 I CB 2.090 40.209 38.000 0.198 0.000 1.289 218 I HN 0.547 nan 8.210 nan 0.000 0.436 219 G N 3.380 112.208 108.800 0.046 0.000 2.632 219 G HA2 -0.036 3.923 3.960 -0.003 0.000 0.220 219 G HA3 -0.036 3.923 3.960 -0.003 0.000 0.220 219 G C 0.136 175.063 174.900 0.045 0.000 1.439 219 G CA 0.087 45.203 45.100 0.027 0.000 0.934 219 G HN 0.603 nan 8.290 nan 0.000 0.536 220 D N 0.650 121.087 120.400 0.062 0.000 2.316 220 D HA 0.320 4.959 4.640 -0.003 0.000 0.245 220 D C -0.554 175.817 176.300 0.119 0.000 1.171 220 D CA -0.201 53.864 54.000 0.109 0.000 0.856 220 D CB 0.839 41.727 40.800 0.147 0.000 1.090 220 D HN 0.120 nan 8.370 nan 0.000 0.476 221 C N 4.725 124.085 119.300 0.101 0.000 2.322 221 C HA 0.718 5.177 4.460 -0.003 0.000 0.324 221 C C -0.234 174.818 174.990 0.103 0.000 1.284 221 C CA -0.865 58.177 59.018 0.039 0.000 1.606 221 C CB -0.232 27.538 27.740 0.049 0.000 2.251 221 C HN 0.751 nan 8.230 nan 0.000 0.502 222 H N -0.426 118.699 119.070 0.093 0.000 2.990 222 H HA 0.846 5.401 4.556 -0.003 0.000 0.336 222 H C -1.015 174.402 175.328 0.149 0.000 1.306 222 H CA -0.965 55.130 56.048 0.080 0.000 1.118 222 H CB 0.993 30.771 29.762 0.026 0.000 1.856 222 H HN 0.710 nan 8.280 nan 0.000 0.538 223 V N -1.596 118.520 119.914 0.337 0.000 3.114 223 V HA 0.565 4.684 4.120 -0.003 0.000 0.308 223 V C -1.343 174.988 176.094 0.395 0.000 1.168 223 V CA -1.091 61.452 62.300 0.405 0.000 1.015 223 V CB 1.583 33.568 31.823 0.270 0.000 1.050 223 V HN 0.771 nan 8.190 nan 0.000 0.433 224 Y N 1.559 121.969 120.300 0.184 0.000 2.307 224 Y HA 0.494 5.042 4.550 -0.003 0.000 0.324 224 Y C 2.181 178.176 175.900 0.159 0.000 1.238 224 Y CA 0.087 58.223 58.100 0.061 0.000 1.280 224 Y CB 1.477 39.834 38.460 -0.171 0.000 1.248 224 Y HN 0.964 nan 8.280 nan 0.000 0.508 225 T N -0.912 113.841 114.554 0.332 0.000 2.622 225 T HA -0.209 4.140 4.350 -0.003 0.000 0.266 225 T C 1.847 176.738 174.700 0.318 0.000 1.047 225 T CA 1.549 63.833 62.100 0.306 0.000 1.159 225 T CB -0.207 68.835 68.868 0.292 0.000 0.863 225 T HN 0.583 nan 8.240 nan 0.000 0.422 226 R N 0.828 121.550 120.500 0.371 0.000 2.139 226 R HA -0.135 4.203 4.340 -0.003 0.000 0.243 226 R C 2.331 178.792 176.300 0.270 0.000 1.145 226 R CA 1.778 57.932 56.100 0.091 0.000 0.976 226 R CB -0.606 29.369 30.300 -0.542 0.000 0.866 226 R HN 0.738 nan 8.270 nan 0.000 0.449 227 H N -0.410 118.869 119.070 0.348 0.000 2.547 227 H HA 0.048 4.603 4.556 -0.003 0.000 0.272 227 H C 2.060 177.621 175.328 0.389 0.000 0.989 227 H CA 0.068 56.389 56.048 0.455 0.000 1.214 227 H CB 0.148 30.140 29.762 0.384 0.000 1.389 227 H HN 0.158 nan 8.280 nan 0.000 0.577 228 I N 0.896 121.693 120.570 0.378 0.000 2.090 228 I HA -0.283 3.885 4.170 -0.003 0.000 0.236 228 I C 2.352 178.597 176.117 0.213 0.000 1.064 228 I CA 1.743 63.199 61.300 0.261 0.000 1.324 228 I CB -0.327 37.786 38.000 0.187 0.000 1.044 228 I HN 0.261 nan 8.210 nan 0.000 0.399 229 D N 1.028 121.526 120.400 0.164 0.000 2.190 229 D HA -0.262 4.377 4.640 -0.003 0.000 0.200 229 D C 1.872 178.232 176.300 0.100 0.000 0.992 229 D CA 1.456 55.519 54.000 0.105 0.000 0.854 229 D CB -0.105 40.735 40.800 0.066 0.000 0.936 229 D HN 0.132 nan 8.370 nan 0.000 0.462 230 N N -0.687 118.098 118.700 0.142 0.000 2.376 230 N HA 0.028 4.767 4.740 -0.003 0.000 0.177 230 N C 1.689 177.337 175.510 0.230 0.000 1.024 230 N CA 0.321 53.408 53.050 0.062 0.000 0.893 230 N CB -0.027 38.325 38.487 -0.225 0.000 0.980 230 N HN 0.288 nan 8.380 nan 0.000 0.439 231 L N 0.314 121.760 121.223 0.372 0.000 2.179 231 L HA -0.040 4.298 4.340 -0.003 0.000 0.208 231 L C 1.801 178.797 176.870 0.210 0.000 1.096 231 L CA 0.795 55.844 54.840 0.349 0.000 0.779 231 L CB -0.138 42.095 42.059 0.290 0.000 0.922 231 L HN 0.096 nan 8.230 nan 0.000 0.443 232 K N 0.300 120.792 120.400 0.153 0.000 2.147 232 K HA -0.137 4.182 4.320 -0.003 0.000 0.205 232 K C 1.931 178.582 176.600 0.085 0.000 1.049 232 K CA 1.221 57.568 56.287 0.101 0.000 0.936 232 K CB -0.106 32.442 32.500 0.079 0.000 0.722 232 K HN 0.234 nan 8.250 nan 0.000 0.446 233 I N 0.937 121.557 120.570 0.084 0.000 2.286 233 I HA -0.247 3.921 4.170 -0.003 0.000 0.245 233 I C 2.762 178.925 176.117 0.077 0.000 1.104 233 I CA 1.011 62.347 61.300 0.059 0.000 1.397 233 I CB -0.077 37.943 38.000 0.032 0.000 1.072 233 I HN 0.234 nan 8.210 nan 0.000 0.417 234 Q N 0.638 120.511 119.800 0.122 0.000 2.135 234 Q HA -0.241 4.097 4.340 -0.003 0.000 0.204 234 Q C 2.366 178.441 176.000 0.125 0.000 0.981 234 Q CA 1.674 57.565 55.803 0.146 0.000 0.856 234 Q CB 0.072 28.954 28.738 0.239 0.000 0.902 234 Q HN 0.425 nan 8.270 nan 0.000 0.425 235 M N -0.301 119.374 119.600 0.124 0.000 2.108 235 M HA -0.177 4.301 4.480 -0.003 0.000 0.261 235 M C 1.506 177.838 176.300 0.052 0.000 1.066 235 M CA 1.594 56.950 55.300 0.093 0.000 1.107 235 M CB -0.572 32.073 32.600 0.076 0.000 1.356 235 M HN 0.173 nan 8.290 nan 0.000 0.406 236 E N -0.138 120.087 120.200 0.042 0.000 2.481 236 E HA 0.016 4.364 4.350 -0.003 0.000 0.195 236 E C 0.769 177.371 176.600 0.003 0.000 1.047 236 E CA -0.141 56.270 56.400 0.019 0.000 0.867 236 E CB 0.101 29.813 29.700 0.019 0.000 0.858 236 E HN 0.214 nan 8.360 nan 0.000 0.513 237 R N 1.416 121.924 120.500 0.013 0.000 2.863 237 R HA 0.000 4.339 4.340 -0.003 0.000 0.273 237 R C 0.110 176.365 176.300 -0.076 0.000 1.057 237 R CA 0.101 56.197 56.100 -0.006 0.000 1.191 237 R CB 0.378 30.698 30.300 0.033 0.000 1.104 237 R HN -0.034 nan 8.270 nan 0.000 0.519 238 E N 0.558 120.662 120.200 -0.160 0.000 2.392 238 E HA -0.001 4.348 4.350 -0.003 0.000 0.256 238 E C -0.868 175.413 176.600 -0.530 0.000 1.145 238 E CA 0.004 56.191 56.400 -0.354 0.000 0.929 238 E CB 0.683 30.092 29.700 -0.485 0.000 0.998 238 E HN 0.473 nan 8.360 nan 0.000 0.442 239 Q N 2.551 122.033 119.800 -0.529 0.000 2.320 239 Q HA 0.260 4.598 4.340 -0.003 0.000 0.268 239 Q C -1.330 174.435 176.000 -0.391 0.000 1.023 239 Q CA -0.545 55.027 55.803 -0.385 0.000 0.744 239 Q CB 0.931 29.593 28.738 -0.126 0.000 1.246 239 Q HN 0.408 nan 8.270 nan 0.000 0.462 240 F N 0.159 120.147 119.950 0.063 0.000 2.364 240 F HA 0.346 4.871 4.527 -0.003 0.000 0.316 240 F C 0.867 176.709 175.800 0.069 0.000 1.133 240 F CA -1.026 57.006 58.000 0.054 0.000 1.051 240 F CB 0.493 39.520 39.000 0.044 0.000 1.342 240 F HN 0.368 nan 8.300 nan 0.000 0.507 241 E N 0.518 120.878 120.200 0.266 0.000 2.313 241 E HA 0.471 4.820 4.350 -0.003 0.000 0.276 241 E C -0.480 176.221 176.600 0.169 0.000 1.031 241 E CA -0.554 55.948 56.400 0.170 0.000 0.857 241 E CB 0.973 30.745 29.700 0.120 0.000 1.040 241 E HN 0.689 nan 8.360 nan 0.000 0.408 242 A N 5.506 128.404 122.820 0.130 0.000 2.547 242 A HA 0.169 4.487 4.320 -0.003 0.000 0.233 242 A C -1.958 175.645 177.584 0.032 0.000 1.067 242 A CA -0.921 51.164 52.037 0.081 0.000 0.763 242 A CB -0.389 18.643 19.000 0.054 0.000 1.007 242 A HN 0.555 nan 8.150 nan 0.000 0.506 243 P HA 0.141 nan 4.420 nan 0.000 0.293 243 P C -0.511 176.753 177.300 -0.061 0.000 1.298 243 P CA -0.266 62.789 63.100 -0.076 0.000 0.757 243 P CB 0.535 32.097 31.700 -0.230 0.000 1.262 244 E N 0.645 120.815 120.200 -0.050 0.000 2.795 244 E HA 0.194 4.542 4.350 -0.003 0.000 0.226 244 E C -0.682 175.926 176.600 0.014 0.000 1.088 244 E CA -0.957 55.439 56.400 -0.007 0.000 0.812 244 E CB 0.069 29.783 29.700 0.023 0.000 1.328 244 E HN 0.248 nan 8.360 nan 0.000 0.410 245 L N 4.177 125.394 121.223 -0.010 0.000 2.640 245 L HA 0.067 4.405 4.340 -0.003 0.000 0.280 245 L C -0.792 176.161 176.870 0.139 0.000 1.229 245 L CA 0.781 55.643 54.840 0.036 0.000 0.919 245 L CB 0.052 42.119 42.059 0.014 0.000 1.168 245 L HN 0.513 nan 8.230 nan 0.000 0.496 246 W N 7.143 128.454 121.300 0.018 0.000 2.570 246 W HA 0.731 5.390 4.660 -0.002 0.000 0.337 246 W C -1.108 175.465 176.519 0.091 0.000 1.067 246 W CA -0.801 56.567 57.345 0.038 0.000 1.229 246 W CB 0.917 30.387 29.460 0.017 0.000 1.355 246 W HN 0.428 nan 8.180 nan 0.000 0.555 247 I N 5.899 125.843 120.570 -1.044 0.000 2.571 247 I HA 0.015 4.183 4.170 -0.003 0.000 0.286 247 I C -0.341 174.914 176.117 -1.437 0.000 1.134 247 I CA -1.058 59.642 61.300 -0.999 0.000 1.052 247 I CB 1.466 39.271 38.000 -0.325 0.000 1.237 247 I HN 0.415 nan 8.210 nan 0.000 0.435 248 N N 9.215 126.948 118.700 -1.611 0.000 2.236 248 N HA -0.025 4.713 4.740 -0.003 0.000 0.274 248 N C -1.543 173.724 175.510 -0.404 0.000 1.339 248 N CA -0.846 51.700 53.050 -0.841 0.000 0.845 248 N CB 0.879 39.164 38.487 -0.337 0.000 1.091 248 N HN 0.338 nan 8.380 nan 0.000 0.489 249 P HA -0.042 nan 4.420 nan 0.000 0.231 249 P C 0.194 177.432 177.300 -0.104 0.000 1.168 249 P CA 0.896 63.913 63.100 -0.139 0.000 0.779 249 P CB 0.306 31.960 31.700 -0.077 0.000 0.844 250 E N -0.141 120.001 120.200 -0.097 0.000 2.478 250 E HA 0.022 4.370 4.350 -0.003 0.000 0.198 250 E C 0.459 176.973 176.600 -0.144 0.000 1.046 250 E CA 0.217 56.565 56.400 -0.086 0.000 0.870 250 E CB -0.032 29.640 29.700 -0.047 0.000 0.818 250 E HN 0.160 nan 8.360 nan 0.000 0.527 251 V N 1.604 121.380 119.914 -0.230 0.000 2.649 251 V HA 0.052 4.171 4.120 -0.003 0.000 0.292 251 V C 0.949 176.880 176.094 -0.271 0.000 1.055 251 V CA 0.247 62.329 62.300 -0.364 0.000 1.023 251 V CB 1.419 32.772 31.823 -0.783 0.000 0.992 251 V HN 0.081 nan 8.190 nan 0.000 0.480 252 K N 1.381 121.639 120.400 -0.236 0.000 2.553 252 K HA 0.286 4.604 4.320 -0.003 0.000 0.205 252 K C -0.687 175.858 176.600 -0.092 0.000 1.168 252 K CA -0.196 56.014 56.287 -0.129 0.000 1.043 252 K CB 0.920 33.368 32.500 -0.087 0.000 0.967 252 K HN 0.766 nan 8.250 nan 0.000 0.585 253 D N -0.514 119.796 120.400 -0.151 0.000 2.879 253 D HA 0.144 4.782 4.640 -0.003 0.000 0.236 253 D C 0.220 176.494 176.300 -0.044 0.000 1.171 253 D CA -0.672 53.312 54.000 -0.028 0.000 0.868 253 D CB 1.078 41.892 40.800 0.023 0.000 1.598 253 D HN -0.149 nan 8.370 nan 0.000 0.497 254 F N 2.746 122.650 119.950 -0.077 0.000 2.120 254 F HA -0.148 4.378 4.527 -0.002 0.000 0.300 254 F C 0.721 176.441 175.800 -0.134 0.000 1.095 254 F CA 1.564 59.502 58.000 -0.103 0.000 1.249 254 F CB -0.101 38.641 39.000 -0.431 0.000 0.995 254 F HN 0.508 nan 8.300 nan 0.000 0.480 255 Y N -0.465 119.897 120.300 0.104 0.000 2.496 255 Y HA 0.101 4.650 4.550 -0.002 0.000 0.313 255 Y C 1.266 177.131 175.900 -0.058 0.000 1.184 255 Y CA -0.111 57.994 58.100 0.008 0.000 1.275 255 Y CB -0.618 37.894 38.460 0.087 0.000 1.103 255 Y HN 0.025 nan 8.280 nan 0.000 0.513 256 D N -0.891 119.462 120.400 -0.078 0.000 2.423 256 D HA 0.055 4.693 4.640 -0.003 0.000 0.212 256 D C 0.009 176.169 176.300 -0.235 0.000 1.060 256 D CA 0.175 54.073 54.000 -0.171 0.000 0.872 256 D CB 0.112 40.745 40.800 -0.279 0.000 1.012 256 D HN 0.019 nan 8.370 nan 0.000 0.503 257 F N 1.646 121.505 119.950 -0.151 0.000 2.563 257 F HA 0.192 4.717 4.527 -0.003 0.000 0.363 257 F C 1.442 177.181 175.800 -0.103 0.000 1.123 257 F CA 0.120 58.011 58.000 -0.181 0.000 1.307 257 F CB 0.498 39.391 39.000 -0.179 0.000 1.115 257 F HN -0.257 nan 8.300 nan 0.000 0.592 258 T N 0.427 115.038 114.554 0.094 0.000 2.883 258 T HA 0.337 4.685 4.350 -0.003 0.000 0.296 258 T C 0.390 175.167 174.700 0.127 0.000 1.117 258 T CA -0.776 61.380 62.100 0.093 0.000 1.006 258 T CB 1.418 70.311 68.868 0.042 0.000 1.191 258 T HN 0.394 nan 8.240 nan 0.000 0.508 259 I N 0.677 121.350 120.570 0.171 0.000 3.102 259 I HA -0.031 4.137 4.170 -0.003 0.000 0.278 259 I C 0.804 177.043 176.117 0.204 0.000 1.316 259 I CA 1.068 62.510 61.300 0.238 0.000 1.425 259 I CB -0.679 37.400 38.000 0.131 0.000 1.073 259 I HN 0.590 nan 8.210 nan 0.000 0.503 260 D N -0.049 120.421 120.400 0.118 0.000 2.349 260 D HA 0.006 4.645 4.640 -0.003 0.000 0.214 260 D C 0.957 177.345 176.300 0.146 0.000 1.063 260 D CA 0.347 54.423 54.000 0.127 0.000 0.847 260 D CB 0.169 41.022 40.800 0.088 0.000 0.933 260 D HN 0.345 nan 8.370 nan 0.000 0.513 261 D N -0.669 119.699 120.400 -0.054 0.000 2.349 261 D HA 0.049 4.688 4.640 -0.003 0.000 0.214 261 D C -0.221 175.871 176.300 -0.346 0.000 1.063 261 D CA 0.084 53.959 54.000 -0.207 0.000 0.847 261 D CB 0.261 40.761 40.800 -0.499 0.000 0.933 261 D HN 0.082 nan 8.370 nan 0.000 0.513 262 F N 1.056 121.206 119.950 0.333 0.000 2.426 262 F HA 0.441 4.966 4.527 -0.003 0.000 0.348 262 F C 0.519 176.642 175.800 0.537 0.000 1.124 262 F CA -0.821 57.395 58.000 0.360 0.000 1.008 262 F CB 1.463 40.630 39.000 0.279 0.000 1.139 262 F HN -0.528 nan 8.300 nan 0.000 0.452 263 K N 3.605 124.381 120.400 0.627 0.000 2.578 263 K HA 0.394 4.713 4.320 -0.003 0.000 0.250 263 K C -1.606 175.015 176.600 0.034 0.000 0.955 263 K CA -0.956 55.541 56.287 0.349 0.000 0.825 263 K CB 2.207 34.868 32.500 0.270 0.000 1.151 263 K HN 0.459 nan 8.250 nan 0.000 0.432 264 L N 5.460 126.400 121.223 -0.473 0.000 2.315 264 L HA 0.358 4.697 4.340 -0.003 0.000 0.283 264 L C -0.610 176.102 176.870 -0.262 0.000 1.089 264 L CA 0.112 54.646 54.840 -0.510 0.000 0.833 264 L CB 0.412 41.821 42.059 -1.082 0.000 1.170 264 L HN 0.511 nan 8.230 nan 0.000 0.442 265 I N 5.467 125.962 120.570 -0.125 0.000 2.336 265 I HA 0.232 4.401 4.170 -0.003 0.000 0.292 265 I C 0.273 176.360 176.117 -0.050 0.000 0.991 265 I CA -0.589 60.671 61.300 -0.068 0.000 1.227 265 I CB 0.823 38.806 38.000 -0.027 0.000 1.366 265 I HN 0.806 nan 8.210 nan 0.000 0.466 266 N N 5.222 123.897 118.700 -0.041 0.000 2.648 266 N HA -0.300 4.438 4.740 -0.003 0.000 0.265 266 N C -1.410 174.104 175.510 0.007 0.000 1.100 266 N CA 0.409 53.439 53.050 -0.033 0.000 0.715 266 N CB -0.804 37.667 38.487 -0.026 0.000 0.881 266 N HN 0.464 nan 8.380 nan 0.000 0.548 267 Y N 1.899 122.086 120.300 -0.187 0.000 2.504 267 Y HA 0.536 5.085 4.550 -0.002 0.000 0.339 267 Y C -0.141 175.559 175.900 -0.333 0.000 0.974 267 Y CA -1.373 56.606 58.100 -0.203 0.000 1.232 267 Y CB 0.357 38.696 38.460 -0.202 0.000 1.108 267 Y HN 0.172 nan 8.280 nan 0.000 0.509 268 K N 5.451 125.723 120.400 -0.213 0.000 2.211 268 K HA 0.356 4.675 4.320 -0.003 0.000 0.275 268 K C -1.034 175.105 176.600 -0.767 0.000 1.024 268 K CA -0.200 55.636 56.287 -0.752 0.000 0.887 268 K CB 0.466 32.482 32.500 -0.807 0.000 1.084 268 K HN 0.799 nan 8.250 nan 0.000 0.463 269 H N -0.407 118.204 119.070 -0.765 0.000 2.977 269 H HA 0.623 5.178 4.556 -0.003 0.000 0.350 269 H C 0.407 175.684 175.328 -0.085 0.000 1.238 269 H CA -1.222 54.638 56.048 -0.313 0.000 1.124 269 H CB 0.397 29.853 29.762 -0.510 0.000 1.866 269 H HN 0.546 nan 8.280 nan 0.000 0.550 270 G N -0.245 108.801 108.800 0.409 0.000 2.479 270 G HA2 0.199 4.158 3.960 -0.003 0.000 0.275 270 G HA3 0.199 4.158 3.960 -0.003 0.000 0.275 270 G C -0.535 174.486 174.900 0.203 0.000 1.421 270 G CA -0.258 45.030 45.100 0.313 0.000 1.059 270 G HN 0.668 nan 8.290 nan 0.000 0.535 271 D N -1.083 119.394 120.400 0.128 0.000 2.487 271 D HA 0.374 5.012 4.640 -0.003 0.000 0.262 271 D C 0.151 176.471 176.300 0.034 0.000 1.130 271 D CA -0.640 53.404 54.000 0.073 0.000 1.038 271 D CB 0.928 41.759 40.800 0.052 0.000 1.142 271 D HN 0.043 nan 8.370 nan 0.000 0.575 272 K N 0.584 120.990 120.400 0.010 0.000 2.491 272 K HA 0.126 4.445 4.320 -0.003 0.000 0.279 272 K C -0.861 175.713 176.600 -0.043 0.000 1.026 272 K CA 0.458 56.736 56.287 -0.014 0.000 1.070 272 K CB -0.133 32.356 32.500 -0.019 0.000 0.887 272 K HN 0.263 nan 8.250 nan 0.000 0.481 273 L N 6.257 127.444 121.223 -0.060 0.000 2.415 273 L HA 0.310 4.648 4.340 -0.003 0.000 0.268 273 L C -0.838 175.866 176.870 -0.276 0.000 0.984 273 L CA -0.887 53.843 54.840 -0.183 0.000 0.853 273 L CB 1.199 43.167 42.059 -0.151 0.000 1.215 273 L HN 0.538 nan 8.230 nan 0.000 0.419 274 L N 3.964 125.005 121.223 -0.303 0.000 2.313 274 L HA 0.265 4.604 4.340 -0.003 0.000 0.282 274 L C -0.779 175.852 176.870 -0.399 0.000 1.092 274 L CA 0.128 54.824 54.840 -0.240 0.000 0.831 274 L CB 0.546 42.519 42.059 -0.143 0.000 1.159 274 L HN 0.336 nan 8.230 nan 0.000 0.442 275 F N 2.343 122.227 119.950 -0.111 0.000 2.311 275 F HA 0.272 4.797 4.527 -0.002 0.000 0.371 275 F C 0.452 176.207 175.800 -0.076 0.000 1.083 275 F CA -1.078 56.804 58.000 -0.195 0.000 1.113 275 F CB 0.705 39.418 39.000 -0.478 0.000 1.349 275 F HN 0.399 nan 8.300 nan 0.000 0.470 276 E N 1.206 121.470 120.200 0.107 0.000 3.513 276 E HA -0.064 4.285 4.350 -0.003 0.000 0.295 276 E C -0.042 176.696 176.600 0.230 0.000 0.838 276 E CA 0.253 56.676 56.400 0.038 0.000 0.995 276 E CB -0.051 29.468 29.700 -0.302 0.000 0.968 276 E HN 0.400 nan 8.360 nan 0.000 0.532 277 V N 0.231 120.253 119.914 0.181 0.000 2.924 277 V HA 0.640 4.759 4.120 -0.003 0.000 0.305 277 V C 0.330 176.654 176.094 0.383 0.000 1.073 277 V CA -0.245 62.187 62.300 0.221 0.000 1.098 277 V CB 1.355 33.251 31.823 0.122 0.000 1.000 277 V HN 0.728 nan 8.190 nan 0.000 0.484 278 A N 3.871 126.860 122.820 0.282 0.000 2.509 278 A HA 0.652 4.970 4.320 -0.003 0.000 0.282 278 A C -0.510 177.124 177.584 0.084 0.000 1.054 278 A CA -0.462 51.716 52.037 0.235 0.000 0.820 278 A CB 0.909 20.017 19.000 0.181 0.000 1.333 278 A HN 1.152 nan 8.150 nan 0.000 0.409 279 V N 0.000 119.947 119.914 0.055 0.000 2.409 279 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 279 V CA 0.000 62.308 62.300 0.013 0.000 1.235 279 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 279 V HN 0.000 nan 8.190 nan 0.000 0.556