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 3d5e_1_A DATA FIRST_RESID 54 DATA SEQUENCE TKIPRGNGPY SVGCTDLMFD HTNKGTFLRL YYPSQDNDRL DTLWIPNKEY DATA SEQUENCE FWGLSKFLGT HWLMGNILRL LFGSMTTPAN WNSPLRPGEK YPLVVFSHGL DATA SEQUENCE GAFRTLYSAI GIDLASHGFI VAAVEHRDRS ASATYYFKDQ SAAEIGDKSW DATA SEQUENCE LYLRTLKQEE ETHIRNEQVR QRAKECSQAL SLILDIDHGK PVKNALDLKF DATA SEQUENCE DMEQLKDSID REKIAVIGHS FGGATVIQTL SEDQRFRCGI ALDAWMFPLG DATA SEQUENCE DEVYSRIPQP LFFINSEYFQ YPANIIKMKK CYSPDKERKM ITIRGSVHQN DATA SEQUENCE FADFTFATGK IIGHMLKLKG DIDSNVAIDL SNKASLAFLQ KHLGLHKDFD DATA SEQUENCE QWDCLIEGDD ENLIPGTNIN TTN 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 54 T HA 0.000 nan 4.350 nan 0.000 0.228 54 T C 0.000 174.593 174.700 -0.178 0.000 1.109 54 T CA 0.000 62.008 62.100 -0.154 0.000 1.349 54 T CB 0.000 68.785 68.868 -0.139 0.000 0.612 55 K N 0.933 121.220 120.400 -0.188 0.000 2.426 55 K HA 0.238 4.554 4.320 -0.007 0.000 0.193 55 K C 0.726 177.131 176.600 -0.326 0.000 1.028 55 K CA 0.148 56.337 56.287 -0.164 0.000 1.047 55 K CB 0.400 32.870 32.500 -0.050 0.000 0.821 55 K HN 0.577 nan 8.250 nan 0.000 0.513 56 I N 4.706 125.000 120.570 -0.460 0.000 2.587 56 I HA -0.003 4.163 4.170 -0.007 0.000 0.284 56 I C -2.039 173.702 176.117 -0.626 0.000 1.134 56 I CA -1.839 59.033 61.300 -0.713 0.000 1.410 56 I CB 0.240 37.868 38.000 -0.618 0.000 1.392 56 I HN -0.125 nan 8.210 nan 0.000 0.545 57 P HA 0.181 nan 4.420 nan 0.000 0.271 57 P C -0.514 176.578 177.300 -0.346 0.000 1.218 57 P CA -0.347 62.456 63.100 -0.495 0.000 0.780 57 P CB 0.592 31.988 31.700 -0.506 0.000 0.901 58 R N 0.656 121.017 120.500 -0.230 0.000 2.707 58 R HA 0.396 4.732 4.340 -0.007 0.000 0.270 58 R C 1.086 177.296 176.300 -0.150 0.000 1.083 58 R CA -0.147 55.853 56.100 -0.167 0.000 1.182 58 R CB 0.058 30.289 30.300 -0.115 0.000 1.084 58 R HN 0.582 nan 8.270 nan 0.000 0.528 59 G N 0.329 109.056 108.800 -0.122 0.000 2.432 59 G HA2 -0.084 3.871 3.960 -0.007 0.000 0.239 59 G HA3 -0.084 3.871 3.960 -0.007 0.000 0.239 59 G C 0.148 175.007 174.900 -0.069 0.000 1.291 59 G CA -0.379 44.663 45.100 -0.097 0.000 0.863 59 G HN 0.761 nan 8.290 nan 0.000 0.560 60 N N 0.949 119.634 118.700 -0.024 0.000 2.494 60 N HA 0.000 4.736 4.740 -0.007 0.000 0.182 60 N C 1.445 176.928 175.510 -0.046 0.000 1.076 60 N CA 0.090 53.153 53.050 0.022 0.000 0.908 60 N CB 0.303 38.855 38.487 0.109 0.000 0.967 60 N HN 0.550 nan 8.380 nan 0.000 0.449 61 G N 1.115 109.712 108.800 -0.337 0.000 2.535 61 G HA2 0.198 4.154 3.960 -0.007 0.000 0.303 61 G HA3 0.198 4.154 3.960 -0.007 0.000 0.303 61 G C -1.716 173.097 174.900 -0.144 0.000 1.237 61 G CA -0.840 43.919 45.100 -0.569 0.000 0.986 61 G HN -0.051 nan 8.290 nan 0.000 0.494 62 P HA 0.076 nan 4.420 nan 0.000 0.251 62 P C -0.533 176.728 177.300 -0.064 0.000 1.223 62 P CA 0.252 63.327 63.100 -0.042 0.000 0.796 62 P CB 0.201 31.857 31.700 -0.073 0.000 1.068 63 Y N 0.255 120.548 120.300 -0.012 0.000 2.301 63 Y HA 0.241 4.787 4.550 -0.007 0.000 0.325 63 Y C 1.473 177.362 175.900 -0.018 0.000 1.203 63 Y CA -0.493 57.614 58.100 0.012 0.000 1.255 63 Y CB 0.705 39.186 38.460 0.035 0.000 1.232 63 Y HN -0.225 nan 8.280 nan 0.000 0.501 64 S N 1.243 117.037 115.700 0.158 0.000 2.585 64 S HA 0.349 4.815 4.470 -0.007 0.000 0.273 64 S C -0.592 174.030 174.600 0.037 0.000 1.339 64 S CA -0.704 57.541 58.200 0.074 0.000 1.028 64 S CB 0.597 63.840 63.200 0.072 0.000 0.906 64 S HN 0.355 nan 8.310 nan 0.000 0.528 65 V N 2.309 122.206 119.914 -0.028 0.000 2.448 65 V HA 0.681 4.796 4.120 -0.007 0.000 0.295 65 V C 0.700 176.667 176.094 -0.212 0.000 1.025 65 V CA -0.549 61.677 62.300 -0.122 0.000 0.859 65 V CB 1.411 33.180 31.823 -0.090 0.000 0.988 65 V HN 0.948 nan 8.190 nan 0.000 0.431 66 G N 1.904 110.375 108.800 -0.549 0.000 2.537 66 G HA2 0.607 4.563 3.960 -0.007 0.000 0.323 66 G HA3 0.607 4.563 3.960 -0.007 0.000 0.323 66 G C -1.194 173.138 174.900 -0.946 0.000 1.207 66 G CA -0.550 44.113 45.100 -0.729 0.000 0.976 66 G HN 0.861 nan 8.290 nan 0.000 0.487 67 C N -0.011 119.044 119.300 -0.410 0.000 2.686 67 C HA 0.891 5.347 4.460 -0.007 0.000 0.318 67 C C -0.062 174.812 174.990 -0.194 0.000 1.160 67 C CA -0.112 58.791 59.018 -0.191 0.000 1.396 67 C CB 0.903 28.684 27.740 0.067 0.000 1.924 67 C HN 1.010 nan 8.230 nan 0.000 0.471 68 T N 2.626 117.010 114.554 -0.283 0.000 2.787 68 T HA 0.566 4.912 4.350 -0.007 0.000 0.297 68 T C -1.959 172.587 174.700 -0.256 0.000 1.221 68 T CA -0.235 61.480 62.100 -0.641 0.000 1.006 68 T CB 1.739 70.148 68.868 -0.766 0.000 1.328 68 T HN 0.764 nan 8.240 nan 0.000 0.509 69 D N 1.544 121.883 120.400 -0.101 0.000 2.248 69 D HA 0.564 5.200 4.640 -0.007 0.000 0.246 69 D C -1.082 175.292 176.300 0.123 0.000 1.027 69 D CA -0.298 53.779 54.000 0.128 0.000 0.853 69 D CB 2.143 43.181 40.800 0.396 0.000 1.243 69 D HN 0.334 nan 8.370 nan 0.000 0.462 70 L N 1.977 123.302 121.223 0.169 0.000 2.376 70 L HA 0.521 4.857 4.340 -0.007 0.000 0.275 70 L C -1.305 175.741 176.870 0.294 0.000 0.987 70 L CA -0.398 54.548 54.840 0.176 0.000 0.828 70 L CB 1.554 43.671 42.059 0.096 0.000 1.249 70 L HN 0.349 nan 8.230 nan 0.000 0.409 71 M N 5.999 125.734 119.600 0.224 0.000 2.125 71 M HA 0.528 5.004 4.480 -0.007 0.000 0.321 71 M C -2.078 174.363 176.300 0.234 0.000 0.983 71 M CA -0.506 54.876 55.300 0.137 0.000 0.934 71 M CB 1.028 33.538 32.600 -0.150 0.000 1.542 71 M HN 0.698 nan 8.290 nan 0.000 0.424 72 F N 4.754 124.728 119.950 0.038 0.000 2.639 72 F HA 0.291 4.814 4.527 -0.007 0.000 0.326 72 F C -0.658 175.141 175.800 -0.002 0.000 1.150 72 F CA -0.766 57.251 58.000 0.028 0.000 1.057 72 F CB 1.055 40.077 39.000 0.036 0.000 1.300 72 F HN 0.724 nan 8.300 nan 0.000 0.486 73 D N 3.250 123.205 120.400 -0.741 0.000 2.314 73 D HA -0.002 4.633 4.640 -0.007 0.000 0.252 73 D C 1.389 177.463 176.300 -0.376 0.000 1.295 73 D CA 0.549 53.966 54.000 -0.971 0.000 0.995 73 D CB 0.053 40.266 40.800 -0.978 0.000 1.125 73 D HN 0.680 nan 8.370 nan 0.000 0.537 74 H N -2.527 116.451 119.070 -0.154 0.000 2.548 74 H HA 0.044 4.595 4.556 -0.007 0.000 0.268 74 H C 0.506 175.889 175.328 0.092 0.000 0.975 74 H CA 0.687 56.779 56.048 0.073 0.000 1.195 74 H CB -1.039 28.808 29.762 0.142 0.000 1.397 74 H HN 0.479 nan 8.280 nan 0.000 0.572 75 T N 0.703 115.001 114.554 -0.427 0.000 2.726 75 T HA -0.064 4.282 4.350 -0.007 0.000 0.294 75 T C 1.565 176.135 174.700 -0.216 0.000 1.013 75 T CA -0.169 61.806 62.100 -0.208 0.000 0.996 75 T CB 0.831 69.513 68.868 -0.310 0.000 1.016 75 T HN 0.464 nan 8.240 nan 0.000 0.529 76 N N 0.590 118.995 118.700 -0.490 0.000 2.513 76 N HA -0.154 4.582 4.740 -0.007 0.000 0.187 76 N C 1.108 176.398 175.510 -0.367 0.000 1.056 76 N CA 0.946 53.544 53.050 -0.753 0.000 0.907 76 N CB -0.232 37.530 38.487 -1.209 0.000 0.954 76 N HN 0.701 nan 8.380 nan 0.000 0.445 77 K N -0.083 120.151 120.400 -0.277 0.000 2.367 77 K HA 0.169 4.485 4.320 -0.007 0.000 0.194 77 K C 1.201 177.709 176.600 -0.153 0.000 1.027 77 K CA 0.064 56.240 56.287 -0.186 0.000 1.075 77 K CB 0.586 32.987 32.500 -0.164 0.000 0.845 77 K HN 0.173 nan 8.250 nan 0.000 0.529 78 G N 0.613 109.304 108.800 -0.181 0.000 2.588 78 G HA2 0.090 4.045 3.960 -0.007 0.000 0.278 78 G HA3 0.090 4.045 3.960 -0.007 0.000 0.278 78 G C -0.451 174.420 174.900 -0.049 0.000 1.307 78 G CA -0.342 44.669 45.100 -0.149 0.000 1.016 78 G HN -0.043 nan 8.290 nan 0.000 0.503 79 T N 0.446 115.009 114.554 0.016 0.000 2.837 79 T HA 0.437 4.783 4.350 -0.007 0.000 0.285 79 T C -1.330 173.468 174.700 0.164 0.000 0.984 79 T CA 0.004 62.154 62.100 0.083 0.000 1.049 79 T CB 1.070 70.001 68.868 0.106 0.000 0.947 79 T HN 0.254 nan 8.240 nan 0.000 0.472 80 F N 5.718 125.635 119.950 -0.054 0.000 2.477 80 F HA 0.703 5.226 4.527 -0.007 0.000 0.335 80 F C -1.380 174.389 175.800 -0.053 0.000 1.130 80 F CA -2.235 55.722 58.000 -0.072 0.000 0.948 80 F CB 0.652 39.556 39.000 -0.159 0.000 1.154 80 F HN 0.424 nan 8.300 nan 0.000 0.439 81 L N 3.434 124.718 121.223 0.103 0.000 2.424 81 L HA 0.691 5.027 4.340 -0.007 0.000 0.258 81 L C -1.078 175.719 176.870 -0.121 0.000 0.995 81 L CA -1.135 53.655 54.840 -0.082 0.000 0.821 81 L CB 1.922 43.981 42.059 0.001 0.000 1.383 81 L HN 0.597 nan 8.230 nan 0.000 0.410 82 R N 1.933 122.325 120.500 -0.180 0.000 2.312 82 R HA 0.675 5.011 4.340 -0.007 0.000 0.311 82 R C -1.352 174.785 176.300 -0.271 0.000 1.004 82 R CA -0.516 55.450 56.100 -0.223 0.000 0.902 82 R CB 0.909 31.037 30.300 -0.287 0.000 1.073 82 R HN 0.818 nan 8.270 nan 0.000 0.457 83 L N 5.667 126.718 121.223 -0.287 0.000 2.295 83 L HA 0.401 4.737 4.340 -0.007 0.000 0.285 83 L C -1.142 175.544 176.870 -0.307 0.000 1.035 83 L CA -0.727 53.995 54.840 -0.196 0.000 0.806 83 L CB 1.117 43.105 42.059 -0.119 0.000 1.214 83 L HN 0.742 nan 8.230 nan 0.000 0.426 84 Y N 3.770 124.096 120.300 0.043 0.000 2.377 84 Y HA 0.525 5.071 4.550 -0.007 0.000 0.339 84 Y C -0.306 175.567 175.900 -0.045 0.000 1.011 84 Y CA -0.735 57.307 58.100 -0.095 0.000 1.093 84 Y CB 1.509 39.908 38.460 -0.102 0.000 1.201 84 Y HN 0.417 nan 8.280 nan 0.000 0.455 85 Y N -0.074 120.236 120.300 0.016 0.000 2.609 85 Y HA 0.706 5.252 4.550 -0.007 0.000 0.336 85 Y C -3.471 172.346 175.900 -0.139 0.000 1.129 85 Y CA -3.864 54.170 58.100 -0.111 0.000 1.040 85 Y CB 1.070 39.449 38.460 -0.135 0.000 1.310 85 Y HN 0.259 nan 8.280 nan 0.000 0.460 86 P HA 0.200 nan 4.420 nan 0.000 0.271 86 P C -0.540 176.831 177.300 0.118 0.000 1.233 86 P CA 0.204 63.229 63.100 -0.126 0.000 0.764 86 P CB 0.930 32.377 31.700 -0.422 0.000 0.825 87 S N 2.397 118.174 115.700 0.129 0.000 2.767 87 S HA 0.321 4.787 4.470 -0.007 0.000 0.300 87 S C 0.860 175.575 174.600 0.191 0.000 1.123 87 S CA -0.505 57.830 58.200 0.225 0.000 0.992 87 S CB 1.162 64.444 63.200 0.137 0.000 1.138 87 S HN 0.234 nan 8.310 nan 0.000 0.550 88 Q N 0.592 120.501 119.800 0.182 0.000 2.415 88 Q HA 0.209 4.545 4.340 -0.007 0.000 0.206 88 Q C -1.109 174.951 176.000 0.100 0.000 0.946 88 Q CA 0.607 56.491 55.803 0.134 0.000 0.951 88 Q CB -0.484 28.324 28.738 0.116 0.000 1.026 88 Q HN 0.866 nan 8.270 nan 0.000 0.510 89 D N -4.225 116.232 120.400 0.094 0.000 2.884 89 D HA 0.010 4.646 4.640 -0.007 0.000 0.255 89 D C -0.985 175.347 176.300 0.054 0.000 1.142 89 D CA -0.615 53.425 54.000 0.067 0.000 0.726 89 D CB -0.304 40.530 40.800 0.057 0.000 1.436 89 D HN -0.030 nan 8.370 nan 0.000 0.441 90 N N 0.078 118.800 118.700 0.038 0.000 2.320 90 N HA 0.069 4.804 4.740 -0.007 0.000 0.237 90 N C 0.114 175.640 175.510 0.026 0.000 1.129 90 N CA -0.254 52.810 53.050 0.023 0.000 0.854 90 N CB 0.224 38.716 38.487 0.009 0.000 1.083 90 N HN 0.418 nan 8.380 nan 0.000 0.504 91 D N 1.813 122.235 120.400 0.037 0.000 2.855 91 D HA -0.258 4.377 4.640 -0.007 0.000 0.242 91 D C 0.683 177.005 176.300 0.036 0.000 1.105 91 D CA 1.786 55.810 54.000 0.039 0.000 0.977 91 D CB 0.260 41.092 40.800 0.053 0.000 1.241 91 D HN 0.374 nan 8.370 nan 0.000 0.500 92 R N -0.572 119.957 120.500 0.048 0.000 2.873 92 R HA 0.622 4.958 4.340 -0.007 0.000 0.264 92 R C -0.777 175.553 176.300 0.051 0.000 1.026 92 R CA -0.799 55.329 56.100 0.047 0.000 1.002 92 R CB 1.079 31.413 30.300 0.058 0.000 1.174 92 R HN 0.184 nan 8.270 nan 0.000 0.488 93 L N 1.981 123.227 121.223 0.038 0.000 2.488 93 L HA 0.262 4.597 4.340 -0.007 0.000 0.250 93 L C -0.771 176.119 176.870 0.033 0.000 1.280 93 L CA -0.407 54.451 54.840 0.030 0.000 0.929 93 L CB 1.153 43.210 42.059 -0.004 0.000 1.200 93 L HN 0.834 nan 8.230 nan 0.000 0.495 94 D N -1.634 118.808 120.400 0.070 0.000 2.599 94 D HA 0.051 4.687 4.640 -0.007 0.000 0.249 94 D C 0.269 176.583 176.300 0.023 0.000 1.313 94 D CA -0.258 53.773 54.000 0.052 0.000 0.815 94 D CB 0.348 41.193 40.800 0.075 0.000 1.077 94 D HN 0.036 nan 8.370 nan 0.000 0.492 95 T N 1.625 116.210 114.554 0.051 0.000 2.814 95 T HA 0.196 4.542 4.350 -0.007 0.000 0.297 95 T C 0.140 174.786 174.700 -0.090 0.000 0.956 95 T CA -0.474 61.611 62.100 -0.025 0.000 1.123 95 T CB 0.871 69.840 68.868 0.168 0.000 0.902 95 T HN 0.078 nan 8.240 nan 0.000 0.528 96 L N 4.396 125.472 121.223 -0.246 0.000 2.462 96 L HA 0.173 4.509 4.340 -0.007 0.000 0.272 96 L C 0.669 177.544 176.870 0.009 0.000 1.166 96 L CA -0.133 54.641 54.840 -0.110 0.000 0.880 96 L CB 0.376 42.319 42.059 -0.193 0.000 1.142 96 L HN 0.809 nan 8.230 nan 0.000 0.473 97 W N 6.184 127.430 121.300 -0.089 0.000 2.378 97 W HA 0.047 4.702 4.660 -0.008 0.000 0.313 97 W C 0.431 176.902 176.519 -0.079 0.000 1.197 97 W CA 0.710 58.003 57.345 -0.086 0.000 1.304 97 W CB 0.044 29.449 29.460 -0.091 0.000 1.148 97 W HN 0.331 nan 8.180 nan 0.000 0.494 98 I N 2.296 122.793 120.570 -0.122 0.000 2.466 98 I HA 0.149 4.315 4.170 -0.007 0.000 0.279 98 I C -1.520 174.518 176.117 -0.132 0.000 1.033 98 I CA -1.641 59.462 61.300 -0.328 0.000 1.123 98 I CB 2.101 39.781 38.000 -0.534 0.000 1.237 98 I HN -0.217 nan 8.210 nan 0.000 0.460 99 P HA 0.097 nan 4.420 nan 0.000 0.251 99 P C -0.354 177.002 177.300 0.093 0.000 1.223 99 P CA 0.525 63.621 63.100 -0.007 0.000 0.796 99 P CB 0.440 32.127 31.700 -0.022 0.000 1.068 100 N N 0.181 118.967 118.700 0.144 0.000 2.264 100 N HA 0.082 4.818 4.740 -0.007 0.000 0.288 100 N C 0.870 176.303 175.510 -0.129 0.000 1.094 100 N CA -0.470 52.624 53.050 0.073 0.000 0.817 100 N CB 2.475 41.082 38.487 0.201 0.000 1.604 100 N HN -0.043 nan 8.380 nan 0.000 0.473 101 K N 0.632 120.878 120.400 -0.256 0.000 2.148 101 K HA -0.075 4.241 4.320 -0.007 0.000 0.204 101 K C 0.488 176.520 176.600 -0.948 0.000 1.050 101 K CA 1.482 57.574 56.287 -0.326 0.000 0.942 101 K CB 0.105 32.413 32.500 -0.320 0.000 0.724 101 K HN 0.322 nan 8.250 nan 0.000 0.446 102 E N 0.618 119.966 120.200 -1.419 0.000 2.204 102 E HA -0.145 4.201 4.350 -0.007 0.000 0.195 102 E C 1.480 177.499 176.600 -0.969 0.000 0.990 102 E CA 1.204 56.575 56.400 -1.714 0.000 0.821 102 E CB -0.343 27.802 29.700 -2.591 0.000 0.750 102 E HN 0.432 nan 8.360 nan 0.000 0.477 103 Y N -0.813 119.023 120.300 -0.773 0.000 2.224 103 Y HA -0.166 4.380 4.550 -0.008 0.000 0.289 103 Y C 1.711 177.352 175.900 -0.431 0.000 1.146 103 Y CA 0.942 58.624 58.100 -0.697 0.000 1.182 103 Y CB -0.387 37.384 38.460 -1.149 0.000 0.983 103 Y HN 0.062 nan 8.280 nan 0.000 0.524 104 F N -2.055 117.872 119.950 -0.040 0.000 2.171 104 F HA -0.238 4.286 4.527 -0.005 0.000 0.300 104 F C 1.771 177.704 175.800 0.222 0.000 1.090 104 F CA 0.772 58.834 58.000 0.103 0.000 1.293 104 F CB -1.015 38.030 39.000 0.075 0.000 1.013 104 F HN 0.089 nan 8.300 nan 0.000 0.486 105 W N 0.528 121.891 121.300 0.105 0.000 2.379 105 W HA 0.043 4.698 4.660 -0.009 0.000 0.307 105 W C 2.639 179.180 176.519 0.036 0.000 1.200 105 W CA 0.943 58.295 57.345 0.012 0.000 1.297 105 W CB -1.767 27.635 29.460 -0.097 0.000 1.140 105 W HN 0.056 nan 8.180 nan 0.000 0.507 106 G N 0.811 109.821 108.800 0.350 0.000 2.491 106 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.218 106 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.218 106 G C 1.693 176.786 174.900 0.321 0.000 1.180 106 G CA 1.308 46.623 45.100 0.358 0.000 0.774 106 G HN 0.198 nan 8.290 nan 0.000 0.562 107 L N 0.453 121.862 121.223 0.311 0.000 2.042 107 L HA -0.117 4.219 4.340 -0.007 0.000 0.210 107 L C 3.139 180.193 176.870 0.307 0.000 1.076 107 L CA 1.322 56.366 54.840 0.340 0.000 0.749 107 L CB -0.485 41.772 42.059 0.330 0.000 0.893 107 L HN 0.368 nan 8.230 nan 0.000 0.432 108 S N -0.039 115.821 115.700 0.268 0.000 2.359 108 S HA -0.282 4.183 4.470 -0.007 0.000 0.223 108 S C 2.033 176.725 174.600 0.153 0.000 1.039 108 S CA 1.904 60.215 58.200 0.185 0.000 1.042 108 S CB -0.070 63.226 63.200 0.159 0.000 0.915 108 S HN 0.216 nan 8.310 nan 0.000 0.439 109 K N 0.142 120.642 120.400 0.168 0.000 2.077 109 K HA -0.143 4.173 4.320 -0.007 0.000 0.213 109 K C 1.739 178.456 176.600 0.196 0.000 1.051 109 K CA 1.981 58.359 56.287 0.150 0.000 0.929 109 K CB -0.672 31.928 32.500 0.166 0.000 0.715 109 K HN 0.491 nan 8.250 nan 0.000 0.451 110 F N 0.759 120.769 119.950 0.099 0.000 2.171 110 F HA -0.080 4.443 4.527 -0.007 0.000 0.300 110 F C 1.386 177.214 175.800 0.048 0.000 1.090 110 F CA 1.313 59.365 58.000 0.087 0.000 1.293 110 F CB -0.139 38.928 39.000 0.111 0.000 1.013 110 F HN -0.062 nan 8.300 nan 0.000 0.486 111 L N -0.377 120.790 121.223 -0.095 0.000 2.313 111 L HA 0.158 4.494 4.340 -0.007 0.000 0.214 111 L C 1.790 178.585 176.870 -0.125 0.000 1.119 111 L CA 0.816 55.537 54.840 -0.199 0.000 0.809 111 L CB -0.952 41.063 42.059 -0.074 0.000 0.933 111 L HN 0.385 nan 8.230 nan 0.000 0.449 112 G N 0.334 109.104 108.800 -0.050 0.000 2.131 112 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.201 112 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.201 112 G C 0.295 175.171 174.900 -0.040 0.000 1.000 112 G CA 0.224 45.298 45.100 -0.043 0.000 0.680 112 G HN 0.378 nan 8.290 nan 0.000 0.514 113 T N -3.232 111.316 114.554 -0.011 0.000 2.735 113 T HA 0.696 5.042 4.350 -0.007 0.000 0.262 113 T C 0.334 175.038 174.700 0.006 0.000 0.955 113 T CA -0.322 61.775 62.100 -0.006 0.000 1.022 113 T CB 1.548 70.446 68.868 0.050 0.000 1.455 113 T HN 0.298 nan 8.240 nan 0.000 0.583 114 H N -1.397 117.692 119.070 0.031 0.000 2.544 114 H HA 0.270 4.822 4.556 -0.006 0.000 0.365 114 H C 0.409 175.776 175.328 0.064 0.000 1.268 114 H CA -0.161 55.922 56.048 0.059 0.000 1.400 114 H CB 0.665 30.468 29.762 0.069 0.000 1.538 114 H HN 0.767 nan 8.280 nan 0.000 0.597 115 W N 2.092 123.452 121.300 0.100 0.000 2.374 115 W HA -0.149 4.507 4.660 -0.006 0.000 0.288 115 W C 0.901 177.414 176.519 -0.010 0.000 1.218 115 W CA 1.009 58.321 57.345 -0.056 0.000 1.245 115 W CB -0.289 29.099 29.460 -0.120 0.000 1.126 115 W HN 0.509 nan 8.180 nan 0.000 0.545 116 L N 0.412 121.653 121.223 0.030 0.000 2.017 116 L HA -0.245 4.090 4.340 -0.007 0.000 0.208 116 L C 2.623 179.346 176.870 -0.244 0.000 1.073 116 L CA 1.890 56.571 54.840 -0.265 0.000 0.745 116 L CB -0.773 41.204 42.059 -0.137 0.000 0.894 116 L HN 0.141 nan 8.230 nan 0.000 0.432 117 M N -0.034 119.536 119.600 -0.050 0.000 2.108 117 M HA -0.117 4.359 4.480 -0.007 0.000 0.261 117 M C 1.999 178.290 176.300 -0.015 0.000 1.066 117 M CA 2.101 57.396 55.300 -0.008 0.000 1.107 117 M CB -0.824 31.818 32.600 0.070 0.000 1.356 117 M HN 0.148 nan 8.290 nan 0.000 0.406 118 G N 0.370 109.158 108.800 -0.019 0.000 2.476 118 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.218 118 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.218 118 G C 1.459 176.344 174.900 -0.024 0.000 1.164 118 G CA 1.300 46.450 45.100 0.083 0.000 0.768 118 G HN 0.592 nan 8.290 nan 0.000 0.560 119 N N 0.518 119.033 118.700 -0.308 0.000 2.120 119 N HA -0.060 4.676 4.740 -0.007 0.000 0.188 119 N C 2.303 177.654 175.510 -0.265 0.000 1.024 119 N CA 1.104 53.947 53.050 -0.345 0.000 0.852 119 N CB -0.125 37.992 38.487 -0.616 0.000 1.003 119 N HN 0.340 nan 8.380 nan 0.000 0.424 120 I N 1.519 121.956 120.570 -0.222 0.000 2.179 120 I HA -0.241 3.924 4.170 -0.007 0.000 0.242 120 I C 2.307 178.327 176.117 -0.163 0.000 1.088 120 I CA 0.864 62.063 61.300 -0.167 0.000 1.357 120 I CB -0.324 37.610 38.000 -0.110 0.000 1.051 120 I HN 0.068 nan 8.210 nan 0.000 0.409 121 L N 0.386 121.566 121.223 -0.072 0.000 1.989 121 L HA -0.264 4.071 4.340 -0.007 0.000 0.211 121 L C 2.844 179.446 176.870 -0.447 0.000 1.071 121 L CA 1.575 56.442 54.840 0.045 0.000 0.749 121 L CB -0.690 41.583 42.059 0.356 0.000 0.890 121 L HN 0.265 nan 8.230 nan 0.000 0.431 122 R N 0.530 120.531 120.500 -0.833 0.000 2.091 122 R HA -0.197 4.139 4.340 -0.007 0.000 0.238 122 R C 2.346 178.294 176.300 -0.586 0.000 1.136 122 R CA 1.518 56.886 56.100 -1.220 0.000 0.959 122 R CB -0.277 29.646 30.300 -0.629 0.000 0.856 122 R HN 0.309 nan 8.270 nan 0.000 0.437 123 L N 0.493 121.493 121.223 -0.371 0.000 2.046 123 L HA -0.192 4.144 4.340 -0.007 0.000 0.208 123 L C 2.450 179.146 176.870 -0.290 0.000 1.077 123 L CA 1.172 55.856 54.840 -0.259 0.000 0.747 123 L CB -0.243 41.695 42.059 -0.202 0.000 0.896 123 L HN 0.290 nan 8.230 nan 0.000 0.432 124 L N -1.930 119.050 121.223 -0.404 0.000 2.072 124 L HA -0.132 4.203 4.340 -0.007 0.000 0.205 124 L C 1.675 178.155 176.870 -0.651 0.000 1.079 124 L CA 1.153 55.613 54.840 -0.633 0.000 0.752 124 L CB -0.081 41.395 42.059 -0.972 0.000 0.906 124 L HN 0.197 nan 8.230 nan 0.000 0.436 125 F N -1.744 118.203 119.950 -0.006 0.000 2.728 125 F HA 0.276 4.800 4.527 -0.005 0.000 0.314 125 F C 2.111 178.063 175.800 0.254 0.000 1.094 125 F CA 0.018 58.147 58.000 0.215 0.000 1.217 125 F CB -0.690 38.614 39.000 0.507 0.000 1.056 125 F HN -0.138 nan 8.300 nan 0.000 0.577 126 G N -0.150 108.712 108.800 0.102 0.000 2.470 126 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.220 126 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.220 126 G C 1.553 176.574 174.900 0.203 0.000 1.121 126 G CA 1.414 46.608 45.100 0.156 0.000 0.766 126 G HN 0.408 nan 8.290 nan 0.000 0.553 127 S N -1.448 114.341 115.700 0.147 0.000 2.666 127 S HA 0.356 4.821 4.470 -0.007 0.000 0.239 127 S C 0.843 175.514 174.600 0.119 0.000 1.031 127 S CA -0.369 57.894 58.200 0.105 0.000 1.015 127 S CB -0.096 63.130 63.200 0.044 0.000 0.981 127 S HN 0.200 nan 8.310 nan 0.000 0.547 128 M N 3.842 123.559 119.600 0.197 0.000 2.248 128 M HA 0.138 4.613 4.480 -0.007 0.000 0.343 128 M C 0.293 176.685 176.300 0.154 0.000 1.243 128 M CA 0.735 56.142 55.300 0.178 0.000 1.025 128 M CB 0.540 33.320 32.600 0.300 0.000 1.759 128 M HN 0.538 nan 8.290 nan 0.000 0.452 129 T N 0.973 115.553 114.554 0.042 0.000 2.949 129 T HA 0.641 4.987 4.350 -0.007 0.000 0.287 129 T C -0.327 174.341 174.700 -0.054 0.000 1.034 129 T CA -0.907 61.207 62.100 0.023 0.000 1.018 129 T CB 1.889 70.753 68.868 -0.007 0.000 1.135 129 T HN 0.687 nan 8.240 nan 0.000 0.532 130 T N 1.817 116.356 114.554 -0.025 0.000 2.876 130 T HA 0.568 4.914 4.350 -0.007 0.000 0.289 130 T C -2.738 171.935 174.700 -0.047 0.000 1.014 130 T CA -2.220 59.826 62.100 -0.089 0.000 0.986 130 T CB 1.600 70.465 68.868 -0.006 0.000 1.021 130 T HN 0.549 nan 8.240 nan 0.000 0.458 131 P HA 0.415 nan 4.420 nan 0.000 0.237 131 P C -1.177 176.105 177.300 -0.029 0.000 1.788 131 P CA -0.190 62.869 63.100 -0.069 0.000 1.061 131 P CB -0.366 31.264 31.700 -0.118 0.000 1.967 132 A N 2.419 125.256 122.820 0.029 0.000 2.475 132 A HA 0.399 4.715 4.320 -0.007 0.000 0.301 132 A C -0.556 177.080 177.584 0.086 0.000 1.059 132 A CA -0.942 51.123 52.037 0.048 0.000 0.710 132 A CB 1.018 20.090 19.000 0.120 0.000 1.288 132 A HN 0.337 nan 8.150 nan 0.000 0.408 133 N N 2.358 121.091 118.700 0.055 0.000 2.415 133 N HA 0.071 4.807 4.740 -0.007 0.000 0.250 133 N C -0.263 175.351 175.510 0.173 0.000 1.127 133 N CA -0.357 52.756 53.050 0.106 0.000 0.945 133 N CB 0.335 38.864 38.487 0.069 0.000 1.196 133 N HN 0.730 nan 8.380 nan 0.000 0.499 134 W N 5.216 126.536 121.300 0.032 0.000 2.417 134 W HA -0.065 4.592 4.660 -0.006 0.000 0.332 134 W C 0.020 176.606 176.519 0.112 0.000 1.413 134 W CA 0.481 57.859 57.345 0.055 0.000 1.299 134 W CB -0.179 29.316 29.460 0.058 0.000 1.304 134 W HN 0.763 nan 8.180 nan 0.000 0.565 135 N N 2.597 121.072 118.700 -0.376 0.000 2.741 135 N HA -0.263 4.473 4.740 -0.007 0.000 0.251 135 N C 0.031 175.630 175.510 0.149 0.000 1.112 135 N CA 0.663 53.577 53.050 -0.226 0.000 0.750 135 N CB -0.990 37.270 38.487 -0.378 0.000 1.119 135 N HN 0.283 nan 8.380 nan 0.000 0.561 136 S N 0.529 116.365 115.700 0.226 0.000 2.576 136 S HA 0.293 4.759 4.470 -0.007 0.000 0.276 136 S C -2.176 172.668 174.600 0.406 0.000 1.339 136 S CA -1.131 57.219 58.200 0.250 0.000 1.039 136 S CB 0.792 64.106 63.200 0.190 0.000 0.902 136 S HN -0.041 nan 8.310 nan 0.000 0.516 137 P HA 0.086 nan 4.420 nan 0.000 0.267 137 P C -0.577 176.903 177.300 0.299 0.000 1.200 137 P CA -0.374 62.818 63.100 0.155 0.000 0.772 137 P CB 0.300 32.031 31.700 0.052 0.000 0.855 138 L N 3.018 124.363 121.223 0.204 0.000 2.490 138 L HA 0.076 4.411 4.340 -0.007 0.000 0.274 138 L C 0.783 177.785 176.870 0.221 0.000 1.201 138 L CA 0.101 55.087 54.840 0.242 0.000 0.869 138 L CB -0.010 42.123 42.059 0.122 0.000 1.123 138 L HN 0.295 nan 8.230 nan 0.000 0.484 139 R N 7.357 128.026 120.500 0.281 0.000 2.351 139 R HA 0.233 4.569 4.340 -0.007 0.000 0.318 139 R C -2.272 174.212 176.300 0.307 0.000 1.055 139 R CA -1.251 55.018 56.100 0.282 0.000 0.968 139 R CB 0.191 30.698 30.300 0.345 0.000 0.974 139 R HN 0.542 nan 8.270 nan 0.000 0.439 140 P HA 0.079 nan 4.420 nan 0.000 0.272 140 P C 0.157 177.513 177.300 0.094 0.000 1.240 140 P CA 0.560 63.732 63.100 0.119 0.000 0.791 140 P CB 0.844 32.584 31.700 0.067 0.000 0.978 141 G N -0.632 108.184 108.800 0.028 0.000 2.176 141 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.232 141 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.232 141 G C -0.128 174.735 174.900 -0.061 0.000 0.986 141 G CA 0.323 45.420 45.100 -0.005 0.000 0.643 141 G HN 0.810 nan 8.290 nan 0.000 0.522 142 E N -0.049 120.050 120.200 -0.168 0.000 2.356 142 E HA 0.579 4.925 4.350 -0.007 0.000 0.275 142 E C -0.681 175.556 176.600 -0.604 0.000 0.904 142 E CA -1.011 55.177 56.400 -0.354 0.000 0.757 142 E CB 1.144 30.627 29.700 -0.360 0.000 1.232 142 E HN 0.119 nan 8.360 nan 0.000 0.442 143 K N 2.776 122.904 120.400 -0.452 0.000 2.183 143 K HA 0.298 4.614 4.320 -0.007 0.000 0.274 143 K C -1.234 175.113 176.600 -0.421 0.000 1.009 143 K CA -0.546 55.529 56.287 -0.354 0.000 0.888 143 K CB 0.913 33.325 32.500 -0.146 0.000 1.078 143 K HN 0.342 nan 8.250 nan 0.000 0.459 144 Y N 2.774 123.066 120.300 -0.014 0.000 2.387 144 Y HA 0.244 4.790 4.550 -0.007 0.000 0.336 144 Y C -1.904 173.967 175.900 -0.048 0.000 1.067 144 Y CA -2.780 55.288 58.100 -0.054 0.000 1.114 144 Y CB 0.633 39.074 38.460 -0.030 0.000 1.208 144 Y HN 0.487 nan 8.280 nan 0.000 0.458 145 P HA 0.085 nan 4.420 nan 0.000 0.270 145 P C -1.057 176.386 177.300 0.238 0.000 1.223 145 P CA -0.176 62.958 63.100 0.057 0.000 0.785 145 P CB 1.392 33.026 31.700 -0.109 0.000 0.923 146 L N 2.827 124.217 121.223 0.278 0.000 2.356 146 L HA 0.434 4.769 4.340 -0.007 0.000 0.277 146 L C -1.038 176.027 176.870 0.326 0.000 0.996 146 L CA -0.705 54.305 54.840 0.283 0.000 0.822 146 L CB 1.864 44.021 42.059 0.163 0.000 1.256 146 L HN 0.052 nan 8.230 nan 0.000 0.413 147 V N 5.691 125.790 119.914 0.308 0.000 2.435 147 V HA 0.515 4.631 4.120 -0.007 0.000 0.290 147 V C -0.385 175.852 176.094 0.239 0.000 1.030 147 V CA -0.689 61.755 62.300 0.240 0.000 0.881 147 V CB 1.925 33.817 31.823 0.115 0.000 0.983 147 V HN 0.530 nan 8.190 nan 0.000 0.445 148 V N 5.611 125.680 119.914 0.257 0.000 2.394 148 V HA 0.430 4.545 4.120 -0.007 0.000 0.282 148 V C -0.552 175.598 176.094 0.094 0.000 1.031 148 V CA -0.432 61.990 62.300 0.204 0.000 0.881 148 V CB 1.312 33.302 31.823 0.279 0.000 0.982 148 V HN 0.694 nan 8.190 nan 0.000 0.451 149 F N 3.982 123.920 119.950 -0.020 0.000 2.458 149 F HA 0.635 5.157 4.527 -0.007 0.000 0.336 149 F C 0.292 176.021 175.800 -0.117 0.000 1.114 149 F CA -0.095 57.855 58.000 -0.082 0.000 0.987 149 F CB 1.907 40.873 39.000 -0.056 0.000 1.130 149 F HN 0.440 nan 8.300 nan 0.000 0.458 150 S N 4.997 120.229 115.700 -0.781 0.000 2.456 150 S HA 0.397 4.863 4.470 -0.007 0.000 0.316 150 S C -0.725 173.555 174.600 -0.532 0.000 1.089 150 S CA -0.669 57.274 58.200 -0.428 0.000 1.101 150 S CB -0.024 63.007 63.200 -0.281 0.000 0.995 150 S HN 0.835 nan 8.310 nan 0.000 0.468 151 H N 2.617 121.625 119.070 -0.104 0.000 2.597 151 H HA 0.682 5.234 4.556 -0.007 0.000 0.370 151 H C 0.888 176.246 175.328 0.051 0.000 1.281 151 H CA -0.077 55.939 56.048 -0.054 0.000 1.422 151 H CB -0.085 29.823 29.762 0.244 0.000 1.524 151 H HN 0.628 nan 8.280 nan 0.000 0.607 152 G N 0.005 109.057 108.800 0.420 0.000 2.588 152 G HA2 0.305 4.260 3.960 -0.007 0.000 0.281 152 G HA3 0.305 4.260 3.960 -0.007 0.000 0.281 152 G C -0.687 174.442 174.900 0.383 0.000 1.236 152 G CA -0.846 44.455 45.100 0.335 0.000 0.969 152 G HN 0.746 nan 8.290 nan 0.000 0.504 153 L N 0.572 122.004 121.223 0.349 0.000 2.513 153 L HA 0.407 4.743 4.340 -0.007 0.000 0.272 153 L C 1.492 178.264 176.870 -0.163 0.000 1.187 153 L CA 1.930 56.931 54.840 0.268 0.000 0.895 153 L CB 0.380 42.617 42.059 0.297 0.000 1.147 153 L HN 1.384 nan 8.230 nan 0.000 0.483 154 G N 2.628 111.225 108.800 -0.337 0.000 2.176 154 G HA2 -0.185 3.770 3.960 -0.007 0.000 0.253 154 G HA3 -0.185 3.770 3.960 -0.007 0.000 0.253 154 G C 0.380 175.017 174.900 -0.438 0.000 0.979 154 G CA 0.415 44.927 45.100 -0.980 0.000 0.641 154 G HN 1.191 nan 8.290 nan 0.000 0.530 155 A N -0.545 122.190 122.820 -0.143 0.000 2.951 155 A HA 1.129 5.445 4.320 -0.007 0.000 0.239 155 A C -0.005 177.365 177.584 -0.356 0.000 1.623 155 A CA 0.276 52.174 52.037 -0.231 0.000 0.868 155 A CB 0.696 19.706 19.000 0.015 0.000 1.712 155 A HN 1.742 nan 8.150 nan 0.000 0.558 156 F N -4.652 114.935 119.950 -0.605 0.000 3.194 156 F HA 0.447 4.970 4.527 -0.008 0.000 0.327 156 F C 0.843 176.390 175.800 -0.422 0.000 1.141 156 F CA -0.474 57.064 58.000 -0.771 0.000 0.862 156 F CB 0.837 39.625 39.000 -0.354 0.000 1.447 156 F HN 0.617 nan 8.300 nan 0.000 0.479 157 R N -0.650 119.811 120.500 -0.065 0.000 2.241 157 R HA -0.019 4.317 4.340 -0.007 0.000 0.224 157 R C 0.808 177.102 176.300 -0.009 0.000 1.101 157 R CA 1.937 58.018 56.100 -0.032 0.000 0.995 157 R CB -0.850 29.325 30.300 -0.208 0.000 0.870 157 R HN 0.876 nan 8.270 nan 0.000 0.463 158 T N -2.307 112.180 114.554 -0.112 0.000 3.069 158 T HA 0.250 4.596 4.350 -0.007 0.000 0.252 158 T C 1.474 176.079 174.700 -0.158 0.000 1.053 158 T CA -0.263 61.775 62.100 -0.103 0.000 0.964 158 T CB 0.192 68.948 68.868 -0.186 0.000 1.005 158 T HN 0.196 nan 8.240 nan 0.000 0.532 159 L N -0.167 120.868 121.223 -0.313 0.000 2.628 159 L HA 0.369 4.704 4.340 -0.007 0.000 0.229 159 L C 0.117 176.693 176.870 -0.490 0.000 1.137 159 L CA 0.053 54.620 54.840 -0.455 0.000 0.909 159 L CB 0.077 41.652 42.059 -0.806 0.000 1.137 159 L HN 0.315 nan 8.230 nan 0.000 0.470 160 Y N -1.720 118.515 120.300 -0.109 0.000 2.699 160 Y HA 0.076 4.622 4.550 -0.006 0.000 0.282 160 Y C 2.054 177.742 175.900 -0.353 0.000 1.058 160 Y CA -0.181 57.764 58.100 -0.257 0.000 1.194 160 Y CB 0.249 38.390 38.460 -0.531 0.000 1.193 160 Y HN 0.105 nan 8.280 nan 0.000 0.562 161 S N -0.353 115.289 115.700 -0.096 0.000 2.399 161 S HA -0.242 4.223 4.470 -0.007 0.000 0.231 161 S C 2.264 176.633 174.600 -0.386 0.000 1.022 161 S CA 1.071 59.107 58.200 -0.273 0.000 0.983 161 S CB -0.258 62.966 63.200 0.039 0.000 0.803 161 S HN 0.441 nan 8.310 nan 0.000 0.480 162 A N 2.015 124.676 122.820 -0.264 0.000 1.908 162 A HA 0.050 4.365 4.320 -0.007 0.000 0.218 162 A C 2.230 179.655 177.584 -0.266 0.000 1.181 162 A CA 1.605 53.473 52.037 -0.281 0.000 0.627 162 A CB -0.813 18.090 19.000 -0.162 0.000 0.818 162 A HN 0.621 nan 8.150 nan 0.000 0.445 163 I N -0.587 119.831 120.570 -0.253 0.000 2.233 163 I HA -0.125 4.041 4.170 -0.007 0.000 0.243 163 I C 2.744 178.615 176.117 -0.409 0.000 1.093 163 I CA 1.000 62.131 61.300 -0.282 0.000 1.380 163 I CB -0.732 37.117 38.000 -0.253 0.000 1.067 163 I HN 0.374 nan 8.210 nan 0.000 0.413 164 G N 1.436 109.853 108.800 -0.638 0.000 2.459 164 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.217 164 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.217 164 G C 1.715 176.183 174.900 -0.721 0.000 1.183 164 G CA 0.797 45.396 45.100 -0.835 0.000 0.776 164 G HN 0.298 nan 8.290 nan 0.000 0.552 165 I N 0.719 120.821 120.570 -0.781 0.000 2.208 165 I HA -0.168 3.997 4.170 -0.007 0.000 0.245 165 I C 2.441 178.429 176.117 -0.215 0.000 1.097 165 I CA 1.593 62.652 61.300 -0.401 0.000 1.363 165 I CB -0.245 37.561 38.000 -0.324 0.000 1.051 165 I HN 0.147 nan 8.210 nan 0.000 0.413 166 D N 0.863 121.141 120.400 -0.204 0.000 2.117 166 D HA -0.156 4.480 4.640 -0.007 0.000 0.197 166 D C 2.259 178.594 176.300 0.059 0.000 0.987 166 D CA 1.278 55.235 54.000 -0.072 0.000 0.829 166 D CB -0.028 40.717 40.800 -0.092 0.000 0.961 166 D HN 0.203 nan 8.370 nan 0.000 0.460 167 L N 0.119 121.304 121.223 -0.063 0.000 2.012 167 L HA -0.159 4.177 4.340 -0.007 0.000 0.210 167 L C 2.632 179.615 176.870 0.189 0.000 1.073 167 L CA 1.243 56.075 54.840 -0.014 0.000 0.748 167 L CB -0.667 41.236 42.059 -0.260 0.000 0.891 167 L HN 0.052 nan 8.230 nan 0.000 0.431 168 A N 0.237 123.095 122.820 0.062 0.000 1.948 168 A HA -0.264 4.052 4.320 -0.007 0.000 0.220 168 A C 2.509 180.102 177.584 0.015 0.000 1.177 168 A CA 2.234 54.297 52.037 0.043 0.000 0.636 168 A CB -0.770 18.221 19.000 -0.014 0.000 0.815 168 A HN 0.557 nan 8.150 nan 0.000 0.449 169 S N -1.255 114.466 115.700 0.034 0.000 2.481 169 S HA -0.129 4.337 4.470 -0.007 0.000 0.231 169 S C 1.271 175.898 174.600 0.044 0.000 0.996 169 S CA 1.245 59.456 58.200 0.019 0.000 0.942 169 S CB -0.632 62.524 63.200 -0.073 0.000 0.768 169 S HN 0.709 nan 8.310 nan 0.000 0.520 170 H N 0.630 119.856 119.070 0.259 0.000 2.517 170 H HA 0.461 5.012 4.556 -0.007 0.000 0.282 170 H C 1.385 176.898 175.328 0.309 0.000 1.023 170 H CA 0.238 56.538 56.048 0.420 0.000 1.169 170 H CB 0.349 30.313 29.762 0.337 0.000 1.454 170 H HN 0.546 nan 8.280 nan 0.000 0.556 171 G N -0.279 108.459 108.800 -0.103 0.000 2.134 171 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.209 171 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.209 171 G C -0.245 174.501 174.900 -0.257 0.000 0.993 171 G CA -0.528 44.194 45.100 -0.629 0.000 0.669 171 G HN 0.219 nan 8.290 nan 0.000 0.519 172 F N 0.074 119.982 119.950 -0.070 0.000 2.432 172 F HA 0.716 5.239 4.527 -0.007 0.000 0.329 172 F C 1.008 176.784 175.800 -0.039 0.000 1.076 172 F CA -1.105 56.913 58.000 0.030 0.000 1.018 172 F CB 1.282 40.332 39.000 0.082 0.000 1.201 172 F HN -0.063 nan 8.300 nan 0.000 0.489 173 I N 2.970 123.678 120.570 0.230 0.000 2.365 173 I HA 0.331 4.497 4.170 -0.007 0.000 0.291 173 I C -0.901 175.362 176.117 0.243 0.000 1.004 173 I CA -0.701 60.710 61.300 0.185 0.000 1.311 173 I CB 1.182 39.276 38.000 0.158 0.000 1.401 173 I HN 0.139 nan 8.210 nan 0.000 0.491 174 V N 5.849 125.903 119.914 0.233 0.000 2.409 174 V HA 0.512 4.628 4.120 -0.007 0.000 0.291 174 V C 0.252 176.483 176.094 0.228 0.000 1.020 174 V CA -0.645 61.800 62.300 0.241 0.000 0.848 174 V CB 1.515 33.477 31.823 0.231 0.000 0.990 174 V HN 0.828 nan 8.190 nan 0.000 0.430 175 A N 4.173 127.106 122.820 0.189 0.000 2.444 175 A HA 0.774 5.090 4.320 -0.007 0.000 0.332 175 A C 0.522 178.203 177.584 0.161 0.000 1.430 175 A CA -0.270 51.846 52.037 0.133 0.000 0.975 175 A CB 0.345 19.409 19.000 0.108 0.000 1.147 175 A HN 1.232 nan 8.150 nan 0.000 0.524 176 A N 3.342 126.261 122.820 0.165 0.000 2.376 176 A HA 0.512 4.827 4.320 -0.007 0.000 0.298 176 A C 0.340 177.953 177.584 0.049 0.000 1.271 176 A CA -0.172 51.987 52.037 0.204 0.000 0.926 176 A CB -0.314 18.844 19.000 0.264 0.000 1.141 176 A HN 0.773 nan 8.150 nan 0.000 0.539 177 V N 2.555 122.461 119.914 -0.014 0.000 2.811 177 V HA 0.085 4.201 4.120 -0.007 0.000 0.302 177 V C 0.708 176.685 176.094 -0.195 0.000 1.063 177 V CA 0.018 62.214 62.300 -0.173 0.000 1.088 177 V CB 1.278 32.898 31.823 -0.338 0.000 0.982 177 V HN 0.947 nan 8.190 nan 0.000 0.485 178 E N 2.942 123.009 120.200 -0.222 0.000 2.134 178 E HA 0.274 4.620 4.350 -0.007 0.000 0.278 178 E C -0.666 175.916 176.600 -0.030 0.000 0.959 178 E CA -0.630 55.712 56.400 -0.098 0.000 0.783 178 E CB 0.521 30.031 29.700 -0.317 0.000 1.095 178 E HN 0.723 nan 8.360 nan 0.000 0.399 179 H N 3.457 122.692 119.070 0.275 0.000 2.582 179 H HA 0.220 4.771 4.556 -0.007 0.000 0.345 179 H C 0.169 175.554 175.328 0.095 0.000 1.104 179 H CA -0.196 55.897 56.048 0.074 0.000 1.390 179 H CB 1.366 31.053 29.762 -0.124 0.000 1.461 179 H HN 0.408 nan 8.280 nan 0.000 0.551 180 R N 1.202 121.797 120.500 0.157 0.000 2.633 180 R HA 0.033 4.369 4.340 -0.007 0.000 0.348 180 R C 0.250 176.581 176.300 0.051 0.000 1.100 180 R CA -0.161 55.987 56.100 0.081 0.000 1.068 180 R CB -0.001 30.301 30.300 0.003 0.000 1.351 180 R HN 0.603 nan 8.270 nan 0.000 0.575 181 D N -0.116 120.318 120.400 0.056 0.000 2.319 181 D HA -0.043 4.593 4.640 -0.007 0.000 0.230 181 D C -0.083 176.257 176.300 0.066 0.000 1.094 181 D CA -0.233 53.777 54.000 0.016 0.000 0.856 181 D CB 0.025 40.781 40.800 -0.072 0.000 0.915 181 D HN 0.054 nan 8.370 nan 0.000 0.517 182 R N -0.378 120.186 120.500 0.107 0.000 3.863 182 R HA -0.196 4.140 4.340 -0.007 0.000 0.313 182 R C 1.025 177.434 176.300 0.181 0.000 1.202 182 R CA 1.002 57.192 56.100 0.151 0.000 0.852 182 R CB -2.827 27.563 30.300 0.150 0.000 1.292 182 R HN 0.447 nan 8.270 nan 0.000 0.519 183 S N -0.927 114.873 115.700 0.166 0.000 2.528 183 S HA 0.273 4.738 4.470 -0.007 0.000 0.219 183 S C 1.024 175.772 174.600 0.247 0.000 0.985 183 S CA 0.118 58.444 58.200 0.211 0.000 0.914 183 S CB 0.528 63.780 63.200 0.086 0.000 0.776 183 S HN 0.500 nan 8.310 nan 0.000 0.526 184 A N 1.374 124.366 122.820 0.287 0.000 2.354 184 A HA 0.631 4.947 4.320 -0.007 0.000 0.269 184 A C 1.380 179.092 177.584 0.213 0.000 1.109 184 A CA -0.201 52.000 52.037 0.275 0.000 0.800 184 A CB 0.295 19.463 19.000 0.279 0.000 1.045 184 A HN 0.227 nan 8.150 nan 0.000 0.489 185 S N 0.462 116.279 115.700 0.195 0.000 2.380 185 S HA 0.034 4.499 4.470 -0.007 0.000 0.229 185 S C 0.938 175.710 174.600 0.287 0.000 1.043 185 S CA 1.839 60.180 58.200 0.235 0.000 1.038 185 S CB -0.249 63.120 63.200 0.282 0.000 0.872 185 S HN 1.482 nan 8.310 nan 0.000 0.456 186 A N -1.216 121.740 122.820 0.226 0.000 2.594 186 A HA 0.688 5.003 4.320 -0.007 0.000 0.295 186 A C -0.413 177.266 177.584 0.158 0.000 1.071 186 A CA -0.404 51.692 52.037 0.099 0.000 0.685 186 A CB 1.729 20.669 19.000 -0.100 0.000 1.285 186 A HN 0.114 nan 8.150 nan 0.000 0.405 187 T N -0.717 113.904 114.554 0.112 0.000 2.731 187 T HA 0.758 5.104 4.350 -0.007 0.000 0.300 187 T C -1.864 172.701 174.700 -0.226 0.000 1.283 187 T CA -0.085 62.061 62.100 0.077 0.000 1.005 187 T CB 1.240 70.187 68.868 0.132 0.000 1.420 187 T HN 1.644 nan 8.240 nan 0.000 0.503 188 Y N 0.060 120.038 120.300 -0.536 0.000 2.615 188 Y HA 0.833 5.378 4.550 -0.007 0.000 0.341 188 Y C -1.199 174.327 175.900 -0.623 0.000 1.089 188 Y CA -1.428 56.111 58.100 -0.934 0.000 1.049 188 Y CB 0.951 38.253 38.460 -1.929 0.000 1.296 188 Y HN 0.922 nan 8.280 nan 0.000 0.470 189 Y N -0.989 118.902 120.300 -0.680 0.000 2.896 189 Y HA 0.843 5.389 4.550 -0.007 0.000 0.317 189 Y C -2.341 173.070 175.900 -0.816 0.000 1.444 189 Y CA -2.526 55.154 58.100 -0.699 0.000 1.084 189 Y CB 1.318 39.559 38.460 -0.364 0.000 1.382 189 Y HN 0.469 nan 8.280 nan 0.000 0.471 190 F N 0.913 120.883 119.950 0.033 0.000 2.493 190 F HA 0.545 5.068 4.527 -0.007 0.000 0.329 190 F C 0.839 176.743 175.800 0.172 0.000 1.126 190 F CA -1.133 56.860 58.000 -0.011 0.000 0.937 190 F CB 2.312 41.332 39.000 0.033 0.000 1.146 190 F HN 0.513 nan 8.300 nan 0.000 0.442 191 K N 0.566 121.083 120.400 0.194 0.000 2.209 191 K HA -0.102 4.213 4.320 -0.007 0.000 0.204 191 K C -0.451 176.296 176.600 0.245 0.000 1.048 191 K CA 1.489 57.921 56.287 0.241 0.000 0.940 191 K CB -0.092 32.487 32.500 0.132 0.000 0.729 191 K HN 0.845 nan 8.250 nan 0.000 0.451 192 D N -3.875 116.640 120.400 0.192 0.000 2.692 192 D HA -0.033 4.603 4.640 -0.007 0.000 0.290 192 D C 0.201 176.335 176.300 -0.276 0.000 1.281 192 D CA -0.761 53.282 54.000 0.071 0.000 0.804 192 D CB 0.522 41.349 40.800 0.044 0.000 1.331 192 D HN -0.244 nan 8.370 nan 0.000 0.432 193 Q N -0.060 119.468 119.800 -0.453 0.000 2.181 193 Q HA -0.120 4.216 4.340 -0.007 0.000 0.205 193 Q C 1.630 177.432 176.000 -0.330 0.000 0.980 193 Q CA 2.268 57.720 55.803 -0.586 0.000 0.862 193 Q CB -0.300 28.245 28.738 -0.322 0.000 0.905 193 Q HN 0.441 nan 8.270 nan 0.000 0.429 194 S N -1.044 114.541 115.700 -0.192 0.000 2.355 194 S HA -0.070 4.396 4.470 -0.007 0.000 0.222 194 S C 1.866 176.378 174.600 -0.145 0.000 1.031 194 S CA 0.965 59.083 58.200 -0.135 0.000 0.993 194 S CB -0.482 62.673 63.200 -0.074 0.000 0.859 194 S HN 0.592 nan 8.310 nan 0.000 0.453 195 A N 1.464 124.218 122.820 -0.110 0.000 1.917 195 A HA 0.026 4.341 4.320 -0.007 0.000 0.219 195 A C 2.395 179.819 177.584 -0.267 0.000 1.182 195 A CA 2.041 54.043 52.037 -0.060 0.000 0.633 195 A CB -1.329 17.722 19.000 0.086 0.000 0.819 195 A HN 0.686 nan 8.150 nan 0.000 0.448 196 A N -0.461 122.039 122.820 -0.535 0.000 1.883 196 A HA -0.182 4.133 4.320 -0.007 0.000 0.217 196 A C 1.927 179.084 177.584 -0.713 0.000 1.186 196 A CA 1.684 53.001 52.037 -1.201 0.000 0.624 196 A CB -0.506 17.992 19.000 -0.836 0.000 0.822 196 A HN 0.506 nan 8.150 nan 0.000 0.444 197 E N -0.088 119.876 120.200 -0.394 0.000 2.160 197 E HA -0.192 4.153 4.350 -0.007 0.000 0.195 197 E C 1.773 178.270 176.600 -0.171 0.000 0.991 197 E CA 1.669 57.931 56.400 -0.231 0.000 0.810 197 E CB -0.342 29.261 29.700 -0.161 0.000 0.742 197 E HN 0.934 nan 8.360 nan 0.000 0.466 198 I N -4.107 116.365 120.570 -0.163 0.000 3.976 198 I HA 0.383 4.549 4.170 -0.007 0.000 0.337 198 I C 0.990 177.068 176.117 -0.065 0.000 1.359 198 I CA 0.413 61.661 61.300 -0.086 0.000 1.098 198 I CB 0.378 38.348 38.000 -0.050 0.000 1.027 198 I HN 0.008 nan 8.210 nan 0.000 0.394 199 G N 2.495 111.212 108.800 -0.138 0.000 2.221 199 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.265 199 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.265 199 G C -0.270 174.721 174.900 0.152 0.000 1.041 199 G CA 0.588 45.683 45.100 -0.008 0.000 0.807 199 G HN 0.668 nan 8.290 nan 0.000 0.502 200 D N 0.720 121.209 120.400 0.148 0.000 2.422 200 D HA 0.373 5.008 4.640 -0.007 0.000 0.227 200 D C 0.739 177.175 176.300 0.226 0.000 1.190 200 D CA -0.186 53.909 54.000 0.158 0.000 0.905 200 D CB 0.096 40.946 40.800 0.084 0.000 1.034 200 D HN 0.401 nan 8.370 nan 0.000 0.507 201 K N 1.898 122.328 120.400 0.050 0.000 2.205 201 K HA 0.347 4.663 4.320 -0.007 0.000 0.279 201 K C -0.256 176.128 176.600 -0.359 0.000 1.027 201 K CA -0.560 55.516 56.287 -0.351 0.000 0.932 201 K CB 1.238 33.312 32.500 -0.709 0.000 1.032 201 K HN 0.202 nan 8.250 nan 0.000 0.466 202 S N 2.416 117.736 115.700 -0.634 0.000 2.422 202 S HA 0.239 4.705 4.470 -0.007 0.000 0.308 202 S C -0.967 173.224 174.600 -0.682 0.000 1.097 202 S CA -0.836 57.012 58.200 -0.587 0.000 1.099 202 S CB 0.197 62.945 63.200 -0.754 0.000 0.976 202 S HN 0.355 nan 8.310 nan 0.000 0.471 203 W N 3.025 124.144 121.300 -0.302 0.000 2.315 203 W HA 0.574 5.230 4.660 -0.006 0.000 0.316 203 W C -0.295 176.043 176.519 -0.301 0.000 1.211 203 W CA -0.574 56.564 57.345 -0.345 0.000 1.201 203 W CB 0.588 29.784 29.460 -0.441 0.000 1.184 203 W HN 0.318 nan 8.180 nan 0.000 0.544 204 L N 4.508 125.671 121.223 -0.100 0.000 2.356 204 L HA 0.500 4.836 4.340 -0.007 0.000 0.277 204 L C -1.299 175.488 176.870 -0.139 0.000 0.996 204 L CA -1.377 53.452 54.840 -0.018 0.000 0.822 204 L CB 0.401 42.530 42.059 0.117 0.000 1.256 204 L HN 0.340 nan 8.230 nan 0.000 0.413 205 Y N 3.094 123.525 120.300 0.219 0.000 2.567 205 Y HA 0.509 5.054 4.550 -0.007 0.000 0.333 205 Y C -0.138 175.870 175.900 0.181 0.000 1.106 205 Y CA -1.060 57.159 58.100 0.198 0.000 1.157 205 Y CB 1.345 39.914 38.460 0.181 0.000 1.277 205 Y HN 0.490 nan 8.280 nan 0.000 0.490 206 L N 2.666 124.108 121.223 0.364 0.000 2.615 206 L HA 0.018 4.354 4.340 -0.007 0.000 0.284 206 L C 0.330 177.350 176.870 0.250 0.000 1.237 206 L CA 0.424 55.431 54.840 0.279 0.000 0.905 206 L CB 0.142 42.369 42.059 0.281 0.000 1.149 206 L HN 0.603 nan 8.230 nan 0.000 0.499 207 R N 3.268 123.899 120.500 0.219 0.000 2.265 207 R HA 0.294 4.630 4.340 -0.007 0.000 0.314 207 R C -0.565 175.848 176.300 0.188 0.000 1.053 207 R CA -0.012 56.201 56.100 0.190 0.000 0.931 207 R CB 0.467 30.869 30.300 0.170 0.000 1.024 207 R HN 0.869 nan 8.270 nan 0.000 0.457 208 T N 2.243 116.893 114.554 0.160 0.000 2.875 208 T HA 0.412 4.758 4.350 -0.007 0.000 0.284 208 T C 0.584 175.355 174.700 0.118 0.000 0.995 208 T CA -0.837 61.346 62.100 0.139 0.000 1.060 208 T CB 1.149 70.084 68.868 0.113 0.000 0.967 208 T HN 0.363 nan 8.240 nan 0.000 0.476 209 L N 0.713 122.002 121.223 0.110 0.000 2.585 209 L HA 0.700 5.036 4.340 -0.007 0.000 0.260 209 L C 0.034 176.951 176.870 0.079 0.000 1.085 209 L CA -1.491 53.411 54.840 0.104 0.000 0.913 209 L CB 1.053 43.186 42.059 0.122 0.000 1.638 209 L HN 0.541 nan 8.230 nan 0.000 0.531 210 K N -0.330 120.118 120.400 0.079 0.000 2.316 210 K HA 0.196 4.511 4.320 -0.007 0.000 0.251 210 K C 0.179 176.818 176.600 0.064 0.000 0.934 210 K CA -0.536 55.788 56.287 0.062 0.000 0.802 210 K CB 1.786 34.321 32.500 0.059 0.000 1.171 210 K HN 0.319 nan 8.250 nan 0.000 0.426 211 Q N 2.057 121.883 119.800 0.043 0.000 2.242 211 Q HA -0.310 4.026 4.340 -0.007 0.000 0.211 211 Q C 1.316 177.353 176.000 0.062 0.000 0.992 211 Q CA 2.369 58.194 55.803 0.036 0.000 0.889 211 Q CB 0.040 28.788 28.738 0.016 0.000 0.913 211 Q HN 0.730 nan 8.270 nan 0.000 0.422 212 E N -0.130 120.110 120.200 0.066 0.000 2.075 212 E HA -0.169 4.176 4.350 -0.007 0.000 0.190 212 E C 1.721 178.383 176.600 0.104 0.000 0.969 212 E CA 0.836 57.282 56.400 0.077 0.000 0.815 212 E CB -0.256 29.478 29.700 0.057 0.000 0.776 212 E HN 0.626 nan 8.360 nan 0.000 0.457 213 E N 0.876 121.139 120.200 0.105 0.000 2.169 213 E HA -0.286 4.059 4.350 -0.007 0.000 0.202 213 E C 1.985 178.689 176.600 0.175 0.000 1.016 213 E CA 1.596 58.076 56.400 0.132 0.000 0.817 213 E CB -0.195 29.578 29.700 0.121 0.000 0.736 213 E HN 0.389 nan 8.360 nan 0.000 0.462 214 E N 0.428 120.741 120.200 0.188 0.000 2.097 214 E HA -0.220 4.126 4.350 -0.007 0.000 0.196 214 E C 2.046 178.853 176.600 0.346 0.000 1.000 214 E CA 1.943 58.498 56.400 0.259 0.000 0.804 214 E CB -0.097 29.733 29.700 0.218 0.000 0.740 214 E HN 0.076 nan 8.360 nan 0.000 0.454 215 T N -0.988 113.756 114.554 0.318 0.000 2.607 215 T HA -0.236 4.109 4.350 -0.007 0.000 0.267 215 T C 1.576 176.317 174.700 0.069 0.000 1.049 215 T CA 1.839 64.025 62.100 0.143 0.000 1.162 215 T CB -0.498 68.415 68.868 0.075 0.000 0.863 215 T HN 0.403 nan 8.240 nan 0.000 0.424 216 H N 0.336 119.429 119.070 0.037 0.000 2.363 216 H HA 0.163 4.715 4.556 -0.007 0.000 0.301 216 H C 2.093 177.450 175.328 0.048 0.000 1.074 216 H CA 1.323 57.383 56.048 0.020 0.000 1.354 216 H CB -0.479 29.299 29.762 0.027 0.000 1.397 216 H HN 0.354 nan 8.280 nan 0.000 0.516 217 I N -0.074 120.489 120.570 -0.013 0.000 2.179 217 I HA -0.266 3.900 4.170 -0.007 0.000 0.242 217 I C 2.356 178.492 176.117 0.031 0.000 1.088 217 I CA 1.075 62.361 61.300 -0.022 0.000 1.357 217 I CB -0.193 37.868 38.000 0.102 0.000 1.051 217 I HN 0.202 nan 8.210 nan 0.000 0.409 218 R N 0.601 121.169 120.500 0.112 0.000 2.092 218 R HA -0.126 4.209 4.340 -0.007 0.000 0.231 218 R C 1.914 178.252 176.300 0.063 0.000 1.119 218 R CA 1.021 57.216 56.100 0.159 0.000 0.970 218 R CB -1.507 28.884 30.300 0.152 0.000 0.864 218 R HN 0.495 nan 8.270 nan 0.000 0.440 219 N N 1.063 119.723 118.700 -0.066 0.000 2.120 219 N HA -0.210 4.526 4.740 -0.007 0.000 0.188 219 N C 1.615 177.066 175.510 -0.099 0.000 1.024 219 N CA 1.487 54.475 53.050 -0.103 0.000 0.852 219 N CB 0.136 38.550 38.487 -0.123 0.000 1.003 219 N HN 0.166 nan 8.380 nan 0.000 0.424 220 E N 1.082 121.181 120.200 -0.169 0.000 2.110 220 E HA -0.159 4.187 4.350 -0.007 0.000 0.193 220 E C 1.996 178.550 176.600 -0.077 0.000 0.988 220 E CA 1.439 57.746 56.400 -0.155 0.000 0.804 220 E CB -0.206 29.349 29.700 -0.242 0.000 0.745 220 E HN 0.427 nan 8.360 nan 0.000 0.458 221 Q N -0.331 119.463 119.800 -0.010 0.000 2.084 221 Q HA -0.111 4.225 4.340 -0.007 0.000 0.202 221 Q C 2.318 178.249 176.000 -0.114 0.000 0.978 221 Q CA 1.519 57.314 55.803 -0.013 0.000 0.844 221 Q CB -0.221 28.612 28.738 0.157 0.000 0.898 221 Q HN 0.253 nan 8.270 nan 0.000 0.426 222 V N 0.897 120.811 119.914 0.000 0.000 2.490 222 V HA -0.268 3.848 4.120 -0.007 0.000 0.250 222 V C 2.070 178.087 176.094 -0.129 0.000 1.061 222 V CA 1.653 63.916 62.300 -0.061 0.000 1.064 222 V CB -0.240 31.625 31.823 0.069 0.000 0.670 222 V HN 0.290 nan 8.190 nan 0.000 0.461 223 R N -0.622 119.818 120.500 -0.100 0.000 2.066 223 R HA -0.183 4.153 4.340 -0.007 0.000 0.232 223 R C 2.365 178.608 176.300 -0.094 0.000 1.131 223 R CA 1.806 57.851 56.100 -0.093 0.000 0.955 223 R CB -0.390 29.866 30.300 -0.073 0.000 0.851 223 R HN 0.621 nan 8.270 nan 0.000 0.432 224 Q N 1.021 120.760 119.800 -0.101 0.000 2.096 224 Q HA -0.188 4.148 4.340 -0.007 0.000 0.204 224 Q C 2.003 177.938 176.000 -0.109 0.000 0.982 224 Q CA 1.625 57.375 55.803 -0.089 0.000 0.850 224 Q CB 0.081 28.770 28.738 -0.083 0.000 0.901 224 Q HN 0.220 nan 8.270 nan 0.000 0.422 225 R N -0.248 120.111 120.500 -0.234 0.000 2.081 225 R HA -0.112 4.224 4.340 -0.007 0.000 0.235 225 R C 2.344 178.560 176.300 -0.141 0.000 1.131 225 R CA 1.272 57.152 56.100 -0.367 0.000 0.960 225 R CB -0.403 29.398 30.300 -0.832 0.000 0.856 225 R HN 0.352 nan 8.270 nan 0.000 0.436 226 A N 1.315 124.047 122.820 -0.147 0.000 1.930 226 A HA -0.197 4.119 4.320 -0.007 0.000 0.217 226 A C 2.042 179.607 177.584 -0.031 0.000 1.175 226 A CA 1.463 53.438 52.037 -0.103 0.000 0.627 226 A CB -0.342 18.595 19.000 -0.106 0.000 0.815 226 A HN 0.256 nan 8.150 nan 0.000 0.443 227 K N -0.008 120.377 120.400 -0.025 0.000 2.103 227 K HA -0.143 4.173 4.320 -0.007 0.000 0.204 227 K C 1.722 178.341 176.600 0.031 0.000 1.052 227 K CA 1.470 57.761 56.287 0.005 0.000 0.945 227 K CB -0.179 32.315 32.500 -0.011 0.000 0.722 227 K HN 0.595 nan 8.250 nan 0.000 0.443 228 E N 0.129 120.355 120.200 0.043 0.000 2.110 228 E HA -0.187 4.159 4.350 -0.007 0.000 0.193 228 E C 2.129 178.771 176.600 0.069 0.000 0.988 228 E CA 1.289 57.728 56.400 0.065 0.000 0.804 228 E CB -0.102 29.671 29.700 0.121 0.000 0.745 228 E HN 0.373 nan 8.360 nan 0.000 0.458 229 C N 0.156 119.505 119.300 0.082 0.000 2.446 229 C HA -0.058 4.398 4.460 -0.007 0.000 0.277 229 C C 2.956 178.084 174.990 0.231 0.000 1.275 229 C CA 0.688 59.764 59.018 0.096 0.000 1.727 229 C CB -0.624 27.099 27.740 -0.028 0.000 2.010 229 C HN 0.390 nan 8.230 nan 0.000 0.486 230 S N -0.197 115.627 115.700 0.207 0.000 2.383 230 S HA -0.207 4.259 4.470 -0.007 0.000 0.227 230 S C 1.881 176.550 174.600 0.115 0.000 1.026 230 S CA 1.236 59.568 58.200 0.221 0.000 0.981 230 S CB -0.379 62.913 63.200 0.153 0.000 0.818 230 S HN 0.735 nan 8.310 nan 0.000 0.472 231 Q N 0.876 120.728 119.800 0.088 0.000 2.079 231 Q HA -0.049 4.286 4.340 -0.007 0.000 0.200 231 Q C 2.193 178.236 176.000 0.071 0.000 0.974 231 Q CA 1.294 57.135 55.803 0.063 0.000 0.840 231 Q CB -0.323 28.443 28.738 0.045 0.000 0.898 231 Q HN 0.536 nan 8.270 nan 0.000 0.430 232 A N 0.790 123.660 122.820 0.084 0.000 1.902 232 A HA -0.188 4.127 4.320 -0.007 0.000 0.217 232 A C 1.996 179.627 177.584 0.079 0.000 1.181 232 A CA 1.403 53.491 52.037 0.085 0.000 0.623 232 A CB -0.855 18.194 19.000 0.082 0.000 0.818 232 A HN 0.504 nan 8.150 nan 0.000 0.443 233 L N 0.159 121.437 121.223 0.092 0.000 2.012 233 L HA -0.147 4.188 4.340 -0.007 0.000 0.210 233 L C 2.492 179.344 176.870 -0.030 0.000 1.073 233 L CA 2.726 57.570 54.840 0.006 0.000 0.748 233 L CB -0.813 41.166 42.059 -0.134 0.000 0.891 233 L HN 0.296 nan 8.230 nan 0.000 0.431 234 S N -0.382 115.313 115.700 -0.009 0.000 2.370 234 S HA -0.203 4.263 4.470 -0.007 0.000 0.226 234 S C 1.829 176.433 174.600 0.007 0.000 1.033 234 S CA 1.625 59.819 58.200 -0.008 0.000 1.011 234 S CB -0.689 62.519 63.200 0.014 0.000 0.852 234 S HN 0.474 nan 8.310 nan 0.000 0.457 235 L N 1.955 123.202 121.223 0.039 0.000 2.012 235 L HA -0.087 4.248 4.340 -0.007 0.000 0.210 235 L C 1.875 178.752 176.870 0.011 0.000 1.073 235 L CA 1.704 56.576 54.840 0.054 0.000 0.748 235 L CB -0.709 41.411 42.059 0.103 0.000 0.891 235 L HN 0.201 nan 8.230 nan 0.000 0.431 236 I N -0.653 119.922 120.570 0.009 0.000 2.202 236 I HA -0.274 3.892 4.170 -0.007 0.000 0.242 236 I C 2.586 178.676 176.117 -0.045 0.000 1.091 236 I CA 1.334 62.630 61.300 -0.006 0.000 1.368 236 I CB -1.324 36.684 38.000 0.012 0.000 1.058 236 I HN 0.287 nan 8.210 nan 0.000 0.410 237 L N 0.295 121.473 121.223 -0.075 0.000 2.083 237 L HA -0.236 4.100 4.340 -0.007 0.000 0.209 237 L C 2.229 179.015 176.870 -0.139 0.000 1.083 237 L CA 1.276 56.027 54.840 -0.148 0.000 0.752 237 L CB -0.714 41.246 42.059 -0.164 0.000 0.899 237 L HN 0.215 nan 8.230 nan 0.000 0.433 238 D N 0.425 120.788 120.400 -0.062 0.000 2.097 238 D HA -0.149 4.487 4.640 -0.007 0.000 0.195 238 D C 2.287 178.576 176.300 -0.018 0.000 0.989 238 D CA 1.254 55.241 54.000 -0.022 0.000 0.827 238 D CB -0.154 40.645 40.800 -0.001 0.000 0.966 238 D HN 0.289 nan 8.370 nan 0.000 0.456 239 I N 0.832 121.378 120.570 -0.040 0.000 2.264 239 I HA -0.275 3.891 4.170 -0.007 0.000 0.248 239 I C 2.022 178.131 176.117 -0.014 0.000 1.111 239 I CA 1.225 62.501 61.300 -0.041 0.000 1.382 239 I CB -0.218 37.755 38.000 -0.046 0.000 1.060 239 I HN -0.062 nan 8.210 nan 0.000 0.418 240 D N 0.196 120.578 120.400 -0.029 0.000 2.221 240 D HA -0.227 4.409 4.640 -0.007 0.000 0.204 240 D C 1.719 178.070 176.300 0.086 0.000 0.982 240 D CA 1.478 55.466 54.000 -0.020 0.000 0.857 240 D CB -0.067 40.666 40.800 -0.113 0.000 0.934 240 D HN 0.471 nan 8.370 nan 0.000 0.475 241 H N -2.076 116.981 119.070 -0.021 0.000 2.507 241 H HA 0.332 4.884 4.556 -0.007 0.000 0.294 241 H C 1.077 176.388 175.328 -0.027 0.000 1.064 241 H CA -0.090 55.944 56.048 -0.022 0.000 1.138 241 H CB 0.650 30.401 29.762 -0.019 0.000 1.515 241 H HN 0.251 nan 8.280 nan 0.000 0.547 242 G N 1.618 110.465 108.800 0.078 0.000 2.176 242 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.253 242 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.253 242 G C 0.372 175.269 174.900 -0.004 0.000 0.979 242 G CA -0.148 44.964 45.100 0.019 0.000 0.641 242 G HN 0.377 nan 8.290 nan 0.000 0.530 243 K N 1.863 122.262 120.400 -0.001 0.000 2.472 243 K HA 0.206 4.521 4.320 -0.007 0.000 0.280 243 K C -1.833 174.719 176.600 -0.080 0.000 1.028 243 K CA -0.703 55.564 56.287 -0.032 0.000 1.045 243 K CB 0.588 33.069 32.500 -0.033 0.000 0.902 243 K HN 0.206 nan 8.250 nan 0.000 0.478 244 P HA 0.109 nan 4.420 nan 0.000 0.276 244 P C -1.002 176.177 177.300 -0.202 0.000 1.230 244 P CA -0.365 62.672 63.100 -0.104 0.000 0.776 244 P CB 1.132 32.797 31.700 -0.059 0.000 0.888 245 V N 4.063 123.821 119.914 -0.261 0.000 2.733 245 V HA 0.299 4.415 4.120 -0.007 0.000 0.306 245 V C -0.029 175.889 176.094 -0.293 0.000 1.084 245 V CA -0.578 61.407 62.300 -0.524 0.000 0.905 245 V CB 2.498 33.960 31.823 -0.602 0.000 1.010 245 V HN 0.494 nan 8.190 nan 0.000 0.424 246 K N 4.223 124.500 120.400 -0.205 0.000 2.404 246 K HA 0.286 4.602 4.320 -0.007 0.000 0.257 246 K C -0.055 176.623 176.600 0.130 0.000 1.026 246 K CA -0.531 55.762 56.287 0.010 0.000 0.951 246 K CB 0.674 33.226 32.500 0.086 0.000 1.203 246 K HN 0.736 nan 8.250 nan 0.000 0.446 247 N N 2.629 121.376 118.700 0.079 0.000 2.217 247 N HA -0.148 4.588 4.740 -0.007 0.000 0.268 247 N C 0.701 176.306 175.510 0.158 0.000 1.290 247 N CA 0.562 53.699 53.050 0.146 0.000 0.831 247 N CB 0.971 39.518 38.487 0.099 0.000 1.057 247 N HN 0.623 nan 8.380 nan 0.000 0.481 248 A N 4.727 127.665 122.820 0.197 0.000 2.119 248 A HA 0.050 4.366 4.320 -0.007 0.000 0.217 248 A C 1.021 178.619 177.584 0.024 0.000 1.153 248 A CA 0.573 52.671 52.037 0.101 0.000 0.692 248 A CB -0.105 19.001 19.000 0.178 0.000 0.799 248 A HN 0.651 nan 8.150 nan 0.000 0.458 249 L N -0.593 120.697 121.223 0.112 0.000 2.399 249 L HA 0.375 4.711 4.340 -0.007 0.000 0.265 249 L C -0.397 176.528 176.870 0.091 0.000 1.089 249 L CA -0.645 54.274 54.840 0.131 0.000 0.802 249 L CB 0.951 43.147 42.059 0.227 0.000 1.180 249 L HN 0.099 nan 8.230 nan 0.000 0.454 250 D N 2.244 122.698 120.400 0.090 0.000 2.477 250 D HA 0.512 5.147 4.640 -0.007 0.000 0.239 250 D C -1.051 175.307 176.300 0.098 0.000 1.102 250 D CA -0.074 53.966 54.000 0.067 0.000 0.901 250 D CB 0.435 41.254 40.800 0.031 0.000 1.026 250 D HN 0.248 nan 8.370 nan 0.000 0.515 251 L N 3.252 124.526 121.223 0.085 0.000 2.354 251 L HA 0.409 4.745 4.340 -0.007 0.000 0.264 251 L C 1.317 178.212 176.870 0.043 0.000 1.008 251 L CA -0.998 53.889 54.840 0.079 0.000 0.819 251 L CB 2.111 44.201 42.059 0.052 0.000 1.339 251 L HN 0.193 nan 8.230 nan 0.000 0.420 252 K N 1.303 121.718 120.400 0.026 0.000 2.211 252 K HA -0.042 4.274 4.320 -0.007 0.000 0.203 252 K C 0.421 177.030 176.600 0.014 0.000 1.050 252 K CA 0.909 57.206 56.287 0.017 0.000 0.945 252 K CB 0.070 32.584 32.500 0.023 0.000 0.732 252 K HN 0.313 nan 8.250 nan 0.000 0.451 253 F N 2.263 122.120 119.950 -0.155 0.000 2.571 253 F HA -0.050 4.473 4.527 -0.007 0.000 0.384 253 F C 0.243 175.965 175.800 -0.129 0.000 1.058 253 F CA -0.621 57.281 58.000 -0.163 0.000 1.200 253 F CB 0.371 39.230 39.000 -0.235 0.000 1.077 253 F HN -0.046 nan 8.300 nan 0.000 0.558 254 D N 6.879 127.021 120.400 -0.429 0.000 2.313 254 D HA 0.091 4.727 4.640 -0.007 0.000 0.239 254 D C 0.927 177.010 176.300 -0.362 0.000 1.142 254 D CA -0.377 53.443 54.000 -0.299 0.000 0.847 254 D CB 0.926 41.562 40.800 -0.273 0.000 1.082 254 D HN 0.478 nan 8.370 nan 0.000 0.480 255 M N 2.478 122.022 119.600 -0.093 0.000 2.446 255 M HA -0.077 4.398 4.480 -0.007 0.000 0.263 255 M C 1.241 177.490 176.300 -0.086 0.000 1.066 255 M CA 0.947 56.242 55.300 -0.009 0.000 1.087 255 M CB -0.571 32.035 32.600 0.010 0.000 1.406 255 M HN 0.579 nan 8.290 nan 0.000 0.459 256 E N 0.074 120.195 120.200 -0.130 0.000 2.338 256 E HA -0.190 4.156 4.350 -0.007 0.000 0.197 256 E C 1.802 178.329 176.600 -0.123 0.000 1.007 256 E CA 0.556 56.889 56.400 -0.110 0.000 0.849 256 E CB -0.187 29.454 29.700 -0.098 0.000 0.774 256 E HN 0.649 nan 8.360 nan 0.000 0.506 257 Q N 0.382 120.055 119.800 -0.210 0.000 2.181 257 Q HA -0.138 4.198 4.340 -0.007 0.000 0.205 257 Q C 2.036 177.994 176.000 -0.070 0.000 0.980 257 Q CA 0.938 56.623 55.803 -0.198 0.000 0.862 257 Q CB -0.173 28.317 28.738 -0.412 0.000 0.905 257 Q HN 0.380 nan 8.270 nan 0.000 0.429 258 L N 0.691 121.896 121.223 -0.030 0.000 2.552 258 L HA 0.027 4.363 4.340 -0.007 0.000 0.227 258 L C 1.038 177.921 176.870 0.022 0.000 1.146 258 L CA 0.156 55.015 54.840 0.031 0.000 0.858 258 L CB -0.465 41.624 42.059 0.050 0.000 0.969 258 L HN 0.068 nan 8.230 nan 0.000 0.451 259 K N 1.792 122.191 120.400 -0.001 0.000 2.472 259 K HA -0.105 4.210 4.320 -0.007 0.000 0.280 259 K C -0.087 176.528 176.600 0.025 0.000 1.028 259 K CA 0.323 56.617 56.287 0.012 0.000 1.045 259 K CB 0.217 32.715 32.500 -0.003 0.000 0.902 259 K HN 0.124 nan 8.250 nan 0.000 0.478 260 D N 2.024 122.453 120.400 0.048 0.000 2.870 260 D HA -0.154 4.482 4.640 -0.007 0.000 0.228 260 D C 0.190 176.501 176.300 0.019 0.000 1.147 260 D CA 1.557 55.585 54.000 0.047 0.000 0.757 260 D CB -1.355 39.465 40.800 0.034 0.000 1.091 260 D HN 0.613 nan 8.370 nan 0.000 0.429 261 S N -1.307 114.413 115.700 0.033 0.000 2.578 261 S HA 0.240 4.706 4.470 -0.007 0.000 0.231 261 S C 0.491 175.131 174.600 0.067 0.000 0.994 261 S CA -0.543 57.684 58.200 0.045 0.000 0.956 261 S CB 0.745 64.024 63.200 0.131 0.000 0.870 261 S HN 0.193 nan 8.310 nan 0.000 0.494 262 I N 2.610 123.201 120.570 0.036 0.000 2.377 262 I HA 0.421 4.587 4.170 -0.007 0.000 0.293 262 I C -0.384 175.731 176.117 -0.002 0.000 0.987 262 I CA -0.606 60.717 61.300 0.038 0.000 1.185 262 I CB 1.377 39.382 38.000 0.009 0.000 1.341 262 I HN 0.146 nan 8.210 nan 0.000 0.455 263 D N 6.294 126.696 120.400 0.003 0.000 2.402 263 D HA 0.127 4.763 4.640 -0.007 0.000 0.235 263 D C 1.237 177.531 176.300 -0.011 0.000 1.226 263 D CA -0.131 53.861 54.000 -0.013 0.000 0.918 263 D CB 0.579 41.366 40.800 -0.022 0.000 1.043 263 D HN 0.392 nan 8.370 nan 0.000 0.506 264 R N 1.980 122.463 120.500 -0.029 0.000 2.241 264 R HA -0.084 4.252 4.340 -0.007 0.000 0.224 264 R C 1.173 177.446 176.300 -0.045 0.000 1.101 264 R CA 0.908 56.975 56.100 -0.056 0.000 0.995 264 R CB 0.312 30.564 30.300 -0.079 0.000 0.870 264 R HN 0.504 nan 8.270 nan 0.000 0.463 265 E N 0.231 120.418 120.200 -0.022 0.000 2.474 265 E HA 0.014 4.359 4.350 -0.007 0.000 0.194 265 E C -0.156 176.446 176.600 0.002 0.000 1.041 265 E CA 0.329 56.720 56.400 -0.015 0.000 0.874 265 E CB 0.469 30.164 29.700 -0.008 0.000 0.914 265 E HN 0.145 nan 8.360 nan 0.000 0.498 266 K N 1.545 121.954 120.400 0.015 0.000 2.499 266 K HA 0.386 4.702 4.320 -0.007 0.000 0.215 266 K C -0.810 175.851 176.600 0.102 0.000 1.041 266 K CA -0.069 56.251 56.287 0.054 0.000 1.031 266 K CB 0.911 33.432 32.500 0.034 0.000 1.479 266 K HN -0.065 nan 8.250 nan 0.000 0.518 267 I N 1.332 121.961 120.570 0.099 0.000 2.509 267 I HA 0.616 4.782 4.170 -0.007 0.000 0.293 267 I C -0.537 175.731 176.117 0.251 0.000 1.020 267 I CA -0.954 60.421 61.300 0.125 0.000 1.088 267 I CB 2.119 40.077 38.000 -0.071 0.000 1.267 267 I HN 0.389 nan 8.210 nan 0.000 0.430 268 A N 4.621 127.654 122.820 0.356 0.000 2.515 268 A HA 0.784 5.100 4.320 -0.007 0.000 0.298 268 A C -1.570 176.213 177.584 0.333 0.000 1.059 268 A CA -0.636 51.611 52.037 0.351 0.000 0.698 268 A CB 2.130 21.283 19.000 0.255 0.000 1.289 268 A HN 0.470 nan 8.150 nan 0.000 0.404 269 V N 3.042 123.003 119.914 0.079 0.000 2.513 269 V HA 0.784 4.900 4.120 -0.007 0.000 0.299 269 V C -0.832 175.145 176.094 -0.194 0.000 1.035 269 V CA -0.502 61.660 62.300 -0.231 0.000 0.889 269 V CB 0.967 32.309 31.823 -0.801 0.000 0.988 269 V HN 0.712 nan 8.190 nan 0.000 0.440 270 I N 5.242 125.670 120.570 -0.237 0.000 2.865 270 I HA 0.901 5.066 4.170 -0.007 0.000 0.302 270 I C 0.176 175.872 176.117 -0.700 0.000 1.140 270 I CA -0.504 60.622 61.300 -0.289 0.000 1.021 270 I CB 2.496 40.467 38.000 -0.048 0.000 1.233 270 I HN 0.825 nan 8.210 nan 0.000 0.427 271 G N 1.950 110.317 108.800 -0.721 0.000 2.547 271 G HA2 0.314 4.269 3.960 -0.007 0.000 0.291 271 G HA3 0.314 4.269 3.960 -0.007 0.000 0.291 271 G C -2.327 172.263 174.900 -0.516 0.000 1.471 271 G CA -0.478 44.031 45.100 -0.985 0.000 0.798 271 G HN 0.705 nan 8.290 nan 0.000 0.504 272 H N 0.556 119.295 119.070 -0.552 0.000 2.505 272 H HA 0.582 5.133 4.556 -0.007 0.000 0.338 272 H C 0.822 176.087 175.328 -0.104 0.000 1.057 272 H CA 0.512 56.386 56.048 -0.290 0.000 1.202 272 H CB 1.844 31.520 29.762 -0.144 0.000 1.466 272 H HN 1.047 nan 8.280 nan 0.000 0.499 273 S N 3.600 119.053 115.700 -0.413 0.000 4.157 273 S HA -0.344 4.122 4.470 -0.007 0.000 0.552 273 S C 1.380 176.114 174.600 0.224 0.000 1.867 273 S CA 1.395 59.482 58.200 -0.189 0.000 4.248 273 S CB -1.777 61.162 63.200 -0.435 0.000 0.222 273 S HN 0.775 nan 8.310 nan 0.000 0.457 274 F N 2.178 122.230 119.950 0.171 0.000 2.161 274 F HA -0.001 4.521 4.527 -0.008 0.000 0.300 274 F C 2.368 178.147 175.800 -0.036 0.000 1.089 274 F CA 1.327 59.469 58.000 0.236 0.000 1.282 274 F CB -0.669 38.486 39.000 0.257 0.000 1.010 274 F HN 0.554 nan 8.300 nan 0.000 0.485 275 G N -0.675 108.146 108.800 0.035 0.000 2.443 275 G HA2 -0.171 3.784 3.960 -0.007 0.000 0.219 275 G HA3 -0.171 3.784 3.960 -0.007 0.000 0.219 275 G C 1.740 176.509 174.900 -0.217 0.000 1.131 275 G CA 0.658 45.627 45.100 -0.219 0.000 0.775 275 G HN 0.513 nan 8.290 nan 0.000 0.547 276 G N 1.154 109.880 108.800 -0.123 0.000 2.402 276 G HA2 0.056 4.011 3.960 -0.007 0.000 0.216 276 G HA3 0.056 4.011 3.960 -0.007 0.000 0.216 276 G C 2.030 176.903 174.900 -0.045 0.000 1.162 276 G CA 1.411 46.447 45.100 -0.107 0.000 0.777 276 G HN 0.568 nan 8.290 nan 0.000 0.539 277 A N 0.264 123.112 122.820 0.046 0.000 1.933 277 A HA -0.004 4.312 4.320 -0.007 0.000 0.218 277 A C 2.512 180.062 177.584 -0.057 0.000 1.175 277 A CA 2.396 54.444 52.037 0.019 0.000 0.628 277 A CB -0.899 18.132 19.000 0.052 0.000 0.814 277 A HN 0.292 nan 8.150 nan 0.000 0.444 278 T N -0.153 114.349 114.554 -0.086 0.000 2.746 278 T HA -0.137 4.209 4.350 -0.007 0.000 0.267 278 T C 1.883 176.442 174.700 -0.235 0.000 1.039 278 T CA 1.521 63.504 62.100 -0.195 0.000 1.142 278 T CB -0.522 68.168 68.868 -0.296 0.000 0.866 278 T HN 0.169 nan 8.240 nan 0.000 0.444 279 V N 1.490 121.249 119.914 -0.259 0.000 2.250 279 V HA -0.240 3.875 4.120 -0.007 0.000 0.250 279 V C 2.353 178.302 176.094 -0.242 0.000 1.060 279 V CA 1.833 63.958 62.300 -0.292 0.000 1.030 279 V CB -0.635 31.012 31.823 -0.293 0.000 0.643 279 V HN 0.499 nan 8.190 nan 0.000 0.445 280 I N -0.729 119.731 120.570 -0.182 0.000 2.252 280 I HA -0.256 3.910 4.170 -0.007 0.000 0.245 280 I C 2.603 178.625 176.117 -0.158 0.000 1.102 280 I CA 1.637 62.846 61.300 -0.152 0.000 1.385 280 I CB -0.316 37.627 38.000 -0.094 0.000 1.064 280 I HN 0.331 nan 8.210 nan 0.000 0.414 281 Q N 0.607 120.309 119.800 -0.163 0.000 2.079 281 Q HA -0.147 4.189 4.340 -0.007 0.000 0.200 281 Q C 2.100 178.017 176.000 -0.138 0.000 0.974 281 Q CA 2.165 57.878 55.803 -0.150 0.000 0.840 281 Q CB -0.267 28.386 28.738 -0.143 0.000 0.898 281 Q HN 0.370 nan 8.270 nan 0.000 0.430 282 T N 0.798 115.244 114.554 -0.181 0.000 2.737 282 T HA -0.071 4.275 4.350 -0.007 0.000 0.265 282 T C 1.691 176.311 174.700 -0.133 0.000 1.038 282 T CA 1.282 63.266 62.100 -0.192 0.000 1.144 282 T CB -0.255 68.376 68.868 -0.396 0.000 0.866 282 T HN 0.218 nan 8.240 nan 0.000 0.434 283 L N 1.634 122.759 121.223 -0.164 0.000 2.042 283 L HA -0.146 4.190 4.340 -0.007 0.000 0.210 283 L C 2.956 179.810 176.870 -0.026 0.000 1.076 283 L CA 1.571 56.371 54.840 -0.066 0.000 0.749 283 L CB -0.839 41.166 42.059 -0.091 0.000 0.893 283 L HN 0.401 nan 8.230 nan 0.000 0.432 284 S N -0.595 115.069 115.700 -0.059 0.000 2.382 284 S HA -0.193 4.273 4.470 -0.007 0.000 0.228 284 S C 1.700 176.288 174.600 -0.021 0.000 1.027 284 S CA 1.205 59.378 58.200 -0.046 0.000 0.991 284 S CB -0.316 62.838 63.200 -0.076 0.000 0.823 284 S HN 0.511 nan 8.310 nan 0.000 0.469 285 E N 0.933 121.123 120.200 -0.016 0.000 2.086 285 E HA 0.059 4.405 4.350 -0.007 0.000 0.190 285 E C -0.015 176.613 176.600 0.046 0.000 0.975 285 E CA 0.781 57.185 56.400 0.006 0.000 0.813 285 E CB 0.055 29.755 29.700 -0.000 0.000 0.768 285 E HN 0.420 nan 8.360 nan 0.000 0.457 286 D N 0.210 120.669 120.400 0.098 0.000 2.462 286 D HA 0.053 4.689 4.640 -0.007 0.000 0.245 286 D C 0.172 176.582 176.300 0.183 0.000 1.122 286 D CA -0.182 53.917 54.000 0.165 0.000 0.864 286 D CB 0.910 41.888 40.800 0.297 0.000 1.098 286 D HN -0.124 nan 8.370 nan 0.000 0.541 287 Q N 2.549 122.400 119.800 0.086 0.000 2.403 287 Q HA 0.084 4.420 4.340 -0.007 0.000 0.203 287 Q C 1.315 177.331 176.000 0.027 0.000 0.932 287 Q CA 0.100 55.942 55.803 0.064 0.000 0.945 287 Q CB 0.549 29.307 28.738 0.034 0.000 1.045 287 Q HN 0.448 nan 8.270 nan 0.000 0.511 288 R N 0.020 120.502 120.500 -0.030 0.000 2.120 288 R HA -0.027 4.309 4.340 -0.007 0.000 0.234 288 R C 0.181 176.357 176.300 -0.206 0.000 1.123 288 R CA 0.574 56.582 56.100 -0.153 0.000 0.975 288 R CB -0.064 30.079 30.300 -0.262 0.000 0.866 288 R HN 0.076 nan 8.270 nan 0.000 0.446 289 F N 0.889 120.844 119.950 0.009 0.000 2.504 289 F HA 0.098 4.620 4.527 -0.007 0.000 0.369 289 F C 1.464 177.273 175.800 0.016 0.000 1.082 289 F CA -0.085 57.924 58.000 0.016 0.000 1.216 289 F CB 0.727 39.729 39.000 0.003 0.000 1.108 289 F HN -0.271 nan 8.300 nan 0.000 0.554 290 R N 1.826 122.447 120.500 0.202 0.000 2.237 290 R HA 0.194 4.529 4.340 -0.007 0.000 0.195 290 R C -0.147 176.219 176.300 0.110 0.000 0.956 290 R CA 0.368 56.541 56.100 0.123 0.000 1.029 290 R CB -0.646 29.709 30.300 0.092 0.000 0.972 290 R HN 0.707 nan 8.270 nan 0.000 0.493 291 C N -3.298 116.092 119.300 0.150 0.000 3.311 291 C HA 0.897 5.353 4.460 -0.007 0.000 0.325 291 C C -0.069 175.007 174.990 0.142 0.000 1.352 291 C CA -1.036 58.066 59.018 0.140 0.000 1.308 291 C CB 1.631 29.478 27.740 0.179 0.000 1.619 291 C HN 0.315 nan 8.230 nan 0.000 0.469 292 G N 0.266 109.128 108.800 0.102 0.000 2.612 292 G HA2 0.785 4.741 3.960 -0.007 0.000 0.298 292 G HA3 0.785 4.741 3.960 -0.007 0.000 0.298 292 G C -1.694 173.151 174.900 -0.092 0.000 1.336 292 G CA -0.763 44.316 45.100 -0.034 0.000 0.953 292 G HN 0.963 nan 8.290 nan 0.000 0.482 293 I N 1.321 121.792 120.570 -0.164 0.000 2.439 293 I HA 0.484 4.649 4.170 -0.007 0.000 0.285 293 I C 0.248 176.164 176.117 -0.336 0.000 1.021 293 I CA -0.856 60.283 61.300 -0.269 0.000 1.091 293 I CB 2.104 40.010 38.000 -0.156 0.000 1.242 293 I HN 0.569 nan 8.210 nan 0.000 0.439 294 A N 8.145 130.712 122.820 -0.421 0.000 2.252 294 A HA 0.724 5.039 4.320 -0.007 0.000 0.309 294 A C -0.525 176.881 177.584 -0.296 0.000 1.285 294 A CA -0.381 51.465 52.037 -0.318 0.000 0.900 294 A CB 0.241 19.092 19.000 -0.248 0.000 1.157 294 A HN 0.713 nan 8.150 nan 0.000 0.536 295 L N 2.454 123.474 121.223 -0.338 0.000 2.257 295 L HA 0.298 4.634 4.340 -0.007 0.000 0.290 295 L C -0.069 176.519 176.870 -0.470 0.000 1.044 295 L CA -0.565 53.930 54.840 -0.575 0.000 0.810 295 L CB 0.704 42.339 42.059 -0.706 0.000 1.193 295 L HN 0.733 nan 8.230 nan 0.000 0.425 296 D N 2.821 123.002 120.400 -0.365 0.000 2.697 296 D HA -0.181 4.455 4.640 -0.007 0.000 0.235 296 D C 0.422 176.758 176.300 0.060 0.000 1.167 296 D CA 0.909 54.888 54.000 -0.035 0.000 0.656 296 D CB -0.108 40.726 40.800 0.056 0.000 1.025 296 D HN 0.700 nan 8.370 nan 0.000 0.419 297 A N 0.238 123.131 122.820 0.121 0.000 2.520 297 A HA 0.263 4.579 4.320 -0.007 0.000 0.235 297 A C 0.129 177.944 177.584 0.386 0.000 1.065 297 A CA 0.109 52.263 52.037 0.195 0.000 0.764 297 A CB 0.261 19.398 19.000 0.229 0.000 1.002 297 A HN 0.422 nan 8.150 nan 0.000 0.502 298 W N 4.229 125.627 121.300 0.164 0.000 2.278 298 W HA 0.501 5.158 4.660 -0.006 0.000 0.317 298 W C 0.141 176.743 176.519 0.139 0.000 1.030 298 W CA -1.246 56.234 57.345 0.225 0.000 1.334 298 W CB 0.956 30.534 29.460 0.197 0.000 1.215 298 W HN 0.614 nan 8.180 nan 0.000 0.405 299 M N 5.275 124.865 119.600 -0.017 0.000 2.514 299 M HA -0.032 4.443 4.480 -0.007 0.000 0.258 299 M C 1.714 177.853 176.300 -0.268 0.000 1.119 299 M CA 0.326 55.575 55.300 -0.086 0.000 1.111 299 M CB -1.403 31.207 32.600 0.017 0.000 1.390 299 M HN 0.606 nan 8.290 nan 0.000 0.475 300 F N 3.089 122.638 119.950 -0.669 0.000 2.111 300 F HA -0.188 4.335 4.527 -0.007 0.000 0.300 300 F C -0.836 174.617 175.800 -0.578 0.000 1.088 300 F CA 2.164 59.789 58.000 -0.625 0.000 1.243 300 F CB -1.513 37.067 39.000 -0.701 0.000 0.996 300 F HN 0.150 nan 8.300 nan 0.000 0.483 301 P HA -0.082 nan 4.420 nan 0.000 0.225 301 P C -0.025 177.053 177.300 -0.370 0.000 1.148 301 P CA 0.920 63.692 63.100 -0.547 0.000 0.779 301 P CB -0.066 31.374 31.700 -0.433 0.000 0.780 302 L N -0.583 120.444 121.223 -0.325 0.000 2.371 302 L HA 0.329 4.665 4.340 -0.007 0.000 0.272 302 L C 1.310 178.041 176.870 -0.232 0.000 1.124 302 L CA -0.722 53.964 54.840 -0.257 0.000 0.816 302 L CB 0.343 42.238 42.059 -0.272 0.000 1.129 302 L HN -0.024 nan 8.230 nan 0.000 0.448 303 G N 0.498 109.172 108.800 -0.211 0.000 2.539 303 G HA2 0.122 4.078 3.960 -0.007 0.000 0.258 303 G HA3 0.122 4.078 3.960 -0.007 0.000 0.258 303 G C 0.297 175.145 174.900 -0.086 0.000 1.202 303 G CA -0.468 44.550 45.100 -0.137 0.000 0.851 303 G HN 0.767 nan 8.290 nan 0.000 0.556 304 D N 0.196 120.606 120.400 0.017 0.000 2.182 304 D HA -0.153 4.482 4.640 -0.007 0.000 0.201 304 D C 2.198 178.575 176.300 0.128 0.000 0.986 304 D CA 1.390 55.472 54.000 0.137 0.000 0.847 304 D CB 0.089 40.927 40.800 0.064 0.000 0.942 304 D HN 0.678 nan 8.370 nan 0.000 0.467 305 E N 1.257 121.461 120.200 0.007 0.000 2.358 305 E HA -0.067 4.279 4.350 -0.007 0.000 0.195 305 E C 1.766 178.330 176.600 -0.061 0.000 1.010 305 E CA 0.333 56.729 56.400 -0.006 0.000 0.856 305 E CB -0.304 29.383 29.700 -0.022 0.000 0.795 305 E HN 0.194 nan 8.360 nan 0.000 0.504 306 V N 0.620 120.410 119.914 -0.207 0.000 2.871 306 V HA -0.152 3.964 4.120 -0.007 0.000 0.256 306 V C 1.585 177.519 176.094 -0.266 0.000 1.082 306 V CA 0.997 63.130 62.300 -0.278 0.000 1.105 306 V CB -0.973 30.626 31.823 -0.374 0.000 0.713 306 V HN 0.136 nan 8.190 nan 0.000 0.473 307 Y N 1.139 121.434 120.300 -0.007 0.000 2.421 307 Y HA -0.128 4.417 4.550 -0.007 0.000 0.292 307 Y C 2.571 178.483 175.900 0.021 0.000 1.136 307 Y CA 1.233 59.341 58.100 0.014 0.000 1.255 307 Y CB -0.405 38.063 38.460 0.013 0.000 0.991 307 Y HN 0.423 nan 8.280 nan 0.000 0.552 308 S N -0.719 115.053 115.700 0.120 0.000 2.557 308 S HA 0.191 4.657 4.470 -0.007 0.000 0.223 308 S C 1.003 175.624 174.600 0.035 0.000 0.969 308 S CA -0.441 57.806 58.200 0.079 0.000 0.927 308 S CB -0.001 63.239 63.200 0.067 0.000 0.806 308 S HN 0.344 nan 8.310 nan 0.000 0.489 309 R N 0.793 121.298 120.500 0.007 0.000 2.700 309 R HA 0.452 4.788 4.340 -0.007 0.000 0.399 309 R C -1.070 175.217 176.300 -0.021 0.000 1.115 309 R CA -0.048 56.044 56.100 -0.014 0.000 1.058 309 R CB 0.287 30.567 30.300 -0.035 0.000 1.389 309 R HN 0.402 nan 8.270 nan 0.000 0.582 310 I N 1.568 122.133 120.570 -0.009 0.000 2.595 310 I HA 0.226 4.392 4.170 -0.007 0.000 0.275 310 I C -1.616 174.494 176.117 -0.010 0.000 1.092 310 I CA -1.821 59.468 61.300 -0.018 0.000 1.145 310 I CB 1.804 39.788 38.000 -0.026 0.000 1.276 310 I HN -0.118 nan 8.210 nan 0.000 0.497 311 P HA -0.085 nan 4.420 nan 0.000 0.219 311 P C 0.234 177.526 177.300 -0.013 0.000 1.150 311 P CA 1.019 64.117 63.100 -0.004 0.000 0.814 311 P CB 0.253 31.955 31.700 0.004 0.000 0.787 312 Q N 0.821 120.613 119.800 -0.014 0.000 2.417 312 Q HA 0.266 4.602 4.340 -0.007 0.000 0.241 312 Q C -2.245 173.719 176.000 -0.061 0.000 1.008 312 Q CA -1.701 54.089 55.803 -0.022 0.000 0.901 312 Q CB -1.051 27.692 28.738 0.009 0.000 1.259 312 Q HN 0.131 nan 8.270 nan 0.000 0.489 313 P HA 0.063 nan 4.420 nan 0.000 0.269 313 P C -1.391 175.916 177.300 0.011 0.000 1.209 313 P CA -0.152 62.830 63.100 -0.198 0.000 0.776 313 P CB 0.483 31.700 31.700 -0.804 0.000 0.876 314 L N 4.279 125.533 121.223 0.052 0.000 2.470 314 L HA 0.630 4.965 4.340 -0.007 0.000 0.268 314 L C -1.906 174.784 176.870 -0.301 0.000 0.964 314 L CA -0.630 54.118 54.840 -0.154 0.000 0.839 314 L CB 1.234 43.120 42.059 -0.289 0.000 1.276 314 L HN 0.122 nan 8.230 nan 0.000 0.403 315 F N 5.474 124.927 119.950 -0.828 0.000 2.467 315 F HA 0.606 5.129 4.527 -0.007 0.000 0.336 315 F C -1.482 173.932 175.800 -0.645 0.000 1.123 315 F CA -1.581 55.873 58.000 -0.910 0.000 0.964 315 F CB 1.277 39.289 39.000 -1.647 0.000 1.136 315 F HN 0.298 nan 8.300 nan 0.000 0.447 316 F N 6.970 126.850 119.950 -0.117 0.000 2.361 316 F HA 0.475 4.997 4.527 -0.008 0.000 0.364 316 F C -0.005 175.546 175.800 -0.416 0.000 1.120 316 F CA -0.580 57.287 58.000 -0.222 0.000 1.102 316 F CB 0.948 39.938 39.000 -0.016 0.000 1.183 316 F HN 0.191 nan 8.300 nan 0.000 0.476 317 I N 4.620 124.958 120.570 -0.386 0.000 2.328 317 I HA 0.295 4.461 4.170 -0.007 0.000 0.287 317 I C -0.568 175.513 176.117 -0.059 0.000 1.012 317 I CA -0.619 60.495 61.300 -0.310 0.000 1.195 317 I CB 0.772 38.522 38.000 -0.417 0.000 1.350 317 I HN 0.469 nan 8.210 nan 0.000 0.464 318 N N 3.897 122.662 118.700 0.109 0.000 2.430 318 N HA 0.373 5.109 4.740 -0.007 0.000 0.298 318 N C -0.297 175.426 175.510 0.354 0.000 1.130 318 N CA -0.513 52.661 53.050 0.207 0.000 0.894 318 N CB 1.931 40.501 38.487 0.137 0.000 1.209 318 N HN 0.599 nan 8.380 nan 0.000 0.503 319 S N -0.797 115.180 115.700 0.462 0.000 2.632 319 S HA 0.156 4.621 4.470 -0.007 0.000 0.267 319 S C 1.044 175.758 174.600 0.190 0.000 1.276 319 S CA -0.511 57.908 58.200 0.364 0.000 0.998 319 S CB 1.621 65.099 63.200 0.463 0.000 0.953 319 S HN 0.674 nan 8.310 nan 0.000 0.547 320 E N 0.267 120.495 120.200 0.047 0.000 2.047 320 E HA -0.138 4.208 4.350 -0.007 0.000 0.191 320 E C 1.013 177.445 176.600 -0.281 0.000 0.987 320 E CA 1.194 57.470 56.400 -0.207 0.000 0.799 320 E CB -0.237 29.185 29.700 -0.463 0.000 0.752 320 E HN 0.848 nan 8.360 nan 0.000 0.449 321 Y N -1.164 119.232 120.300 0.160 0.000 2.475 321 Y HA -0.004 4.543 4.550 -0.006 0.000 0.289 321 Y C 1.719 177.736 175.900 0.194 0.000 1.121 321 Y CA 0.408 58.595 58.100 0.145 0.000 1.257 321 Y CB -0.093 38.435 38.460 0.113 0.000 1.026 321 Y HN 0.166 nan 8.280 nan 0.000 0.555 322 F N 0.672 120.752 119.950 0.216 0.000 2.259 322 F HA -0.040 4.482 4.527 -0.008 0.000 0.298 322 F C 1.099 177.016 175.800 0.195 0.000 1.088 322 F CA 0.677 58.770 58.000 0.155 0.000 1.358 322 F CB -0.065 39.019 39.000 0.141 0.000 1.040 322 F HN -0.117 nan 8.300 nan 0.000 0.505 323 Q N 0.777 120.633 119.800 0.094 0.000 2.306 323 Q HA 0.248 4.584 4.340 -0.007 0.000 0.241 323 Q C -1.193 174.812 176.000 0.008 0.000 0.948 323 Q CA -0.159 55.614 55.803 -0.049 0.000 0.886 323 Q CB 1.239 29.964 28.738 -0.021 0.000 1.227 323 Q HN 0.479 nan 8.270 nan 0.000 0.457 324 Y N -2.387 117.816 120.300 -0.160 0.000 2.581 324 Y HA 0.392 4.937 4.550 -0.007 0.000 0.337 324 Y C -2.366 173.474 175.900 -0.100 0.000 1.108 324 Y CA -2.542 55.479 58.100 -0.131 0.000 1.033 324 Y CB 0.666 39.030 38.460 -0.159 0.000 1.318 324 Y HN 0.286 nan 8.280 nan 0.000 0.459 325 P HA -0.251 nan 4.420 nan 0.000 0.215 325 P C 1.496 178.746 177.300 -0.083 0.000 1.157 325 P CA 3.252 66.322 63.100 -0.051 0.000 0.874 325 P CB -0.046 31.648 31.700 -0.010 0.000 0.790 326 A N -0.812 122.016 122.820 0.013 0.000 1.933 326 A HA -0.246 4.070 4.320 -0.007 0.000 0.218 326 A C 2.322 179.824 177.584 -0.136 0.000 1.175 326 A CA 1.774 53.813 52.037 0.004 0.000 0.628 326 A CB -1.561 17.532 19.000 0.154 0.000 0.814 326 A HN 0.209 nan 8.150 nan 0.000 0.444 327 N N -0.185 118.270 118.700 -0.408 0.000 2.135 327 N HA -0.105 4.630 4.740 -0.007 0.000 0.186 327 N C 1.662 176.970 175.510 -0.337 0.000 1.027 327 N CA 1.385 54.145 53.050 -0.484 0.000 0.849 327 N CB -0.108 37.750 38.487 -1.049 0.000 1.002 327 N HN 0.339 nan 8.380 nan 0.000 0.425 328 I N 2.035 122.402 120.570 -0.339 0.000 2.286 328 I HA -0.233 3.933 4.170 -0.007 0.000 0.248 328 I C 2.521 178.479 176.117 -0.265 0.000 1.115 328 I CA 0.807 61.934 61.300 -0.288 0.000 1.392 328 I CB -1.006 36.856 38.000 -0.231 0.000 1.065 328 I HN 0.286 nan 8.210 nan 0.000 0.418 329 I N -0.103 120.334 120.570 -0.222 0.000 2.439 329 I HA -0.188 3.978 4.170 -0.007 0.000 0.251 329 I C 2.269 178.235 176.117 -0.250 0.000 1.139 329 I CA 1.552 62.727 61.300 -0.209 0.000 1.438 329 I CB -0.507 37.397 38.000 -0.160 0.000 1.085 329 I HN -0.043 nan 8.210 nan 0.000 0.427 330 K N 0.422 120.669 120.400 -0.256 0.000 2.097 330 K HA -0.030 4.286 4.320 -0.007 0.000 0.205 330 K C 2.102 178.573 176.600 -0.214 0.000 1.050 330 K CA 1.897 57.987 56.287 -0.328 0.000 0.938 330 K CB -0.295 32.089 32.500 -0.192 0.000 0.718 330 K HN 0.383 nan 8.250 nan 0.000 0.442 331 M N 0.933 120.393 119.600 -0.233 0.000 2.080 331 M HA -0.235 4.241 4.480 -0.007 0.000 0.260 331 M C 1.963 178.199 176.300 -0.107 0.000 1.068 331 M CA 1.766 56.845 55.300 -0.367 0.000 1.109 331 M CB -0.256 31.808 32.600 -0.893 0.000 1.342 331 M HN 0.027 nan 8.290 nan 0.000 0.405 332 K N 0.110 120.385 120.400 -0.208 0.000 2.147 332 K HA -0.199 4.117 4.320 -0.007 0.000 0.205 332 K C 1.945 178.536 176.600 -0.015 0.000 1.049 332 K CA 1.203 57.358 56.287 -0.219 0.000 0.936 332 K CB -0.255 32.057 32.500 -0.313 0.000 0.722 332 K HN 0.235 nan 8.250 nan 0.000 0.446 333 K N 1.011 121.356 120.400 -0.092 0.000 2.211 333 K HA -0.148 4.167 4.320 -0.007 0.000 0.204 333 K C 1.647 178.319 176.600 0.120 0.000 1.047 333 K CA 1.398 57.623 56.287 -0.104 0.000 0.935 333 K CB -0.068 32.149 32.500 -0.471 0.000 0.728 333 K HN 0.140 nan 8.250 nan 0.000 0.452 334 C N 0.356 119.828 119.300 0.286 0.000 2.456 334 C HA 0.070 4.526 4.460 -0.007 0.000 0.279 334 C C 0.513 175.674 174.990 0.286 0.000 1.427 334 C CA -0.665 58.565 59.018 0.354 0.000 1.778 334 C CB -1.080 26.922 27.740 0.437 0.000 1.842 334 C HN 0.286 nan 8.230 nan 0.000 0.531 335 Y N 1.201 121.570 120.300 0.115 0.000 2.411 335 Y HA 0.405 4.950 4.550 -0.007 0.000 0.333 335 Y C 0.715 176.655 175.900 0.067 0.000 1.186 335 Y CA 0.613 58.771 58.100 0.095 0.000 1.381 335 Y CB 0.506 39.007 38.460 0.069 0.000 1.273 335 Y HN 0.040 nan 8.280 nan 0.000 0.546 336 S N 2.806 118.601 115.700 0.159 0.000 2.537 336 S HA 0.361 4.827 4.470 -0.007 0.000 0.270 336 S C -2.109 172.543 174.600 0.087 0.000 1.142 336 S CA -1.348 56.917 58.200 0.109 0.000 0.870 336 S CB 1.489 64.732 63.200 0.073 0.000 1.112 336 S HN 0.323 nan 8.310 nan 0.000 0.466 337 P HA -0.132 nan 4.420 nan 0.000 0.216 337 P C 0.729 178.058 177.300 0.048 0.000 1.150 337 P CA 1.253 64.392 63.100 0.064 0.000 0.843 337 P CB 0.014 31.745 31.700 0.051 0.000 0.787 338 D N -1.522 118.902 120.400 0.039 0.000 2.349 338 D HA -0.023 4.612 4.640 -0.007 0.000 0.224 338 D C 0.275 176.586 176.300 0.018 0.000 1.029 338 D CA 0.544 54.561 54.000 0.028 0.000 0.879 338 D CB -0.087 40.728 40.800 0.025 0.000 0.906 338 D HN 0.189 nan 8.370 nan 0.000 0.528 339 K N 0.547 120.954 120.400 0.011 0.000 2.270 339 K HA 0.257 4.573 4.320 -0.007 0.000 0.255 339 K C -0.641 175.937 176.600 -0.036 0.000 0.936 339 K CA -0.911 55.367 56.287 -0.015 0.000 0.809 339 K CB 2.184 34.672 32.500 -0.021 0.000 1.131 339 K HN -0.213 nan 8.250 nan 0.000 0.427 340 E N 2.787 122.961 120.200 -0.044 0.000 2.292 340 E HA 0.020 4.365 4.350 -0.007 0.000 0.265 340 E C -1.092 175.453 176.600 -0.090 0.000 1.093 340 E CA 0.320 56.697 56.400 -0.040 0.000 0.922 340 E CB 0.415 30.083 29.700 -0.052 0.000 1.001 340 E HN 0.269 nan 8.360 nan 0.000 0.444 341 R N 3.491 123.902 120.500 -0.148 0.000 2.574 341 R HA 0.491 4.827 4.340 -0.007 0.000 0.288 341 R C -0.881 175.374 176.300 -0.076 0.000 1.004 341 R CA -0.838 55.088 56.100 -0.289 0.000 0.895 341 R CB 1.432 31.132 30.300 -0.999 0.000 1.191 341 R HN 0.290 nan 8.270 nan 0.000 0.444 342 K N 2.378 122.836 120.400 0.097 0.000 2.395 342 K HA 0.559 4.874 4.320 -0.007 0.000 0.247 342 K C -1.106 175.813 176.600 0.531 0.000 0.973 342 K CA -0.727 55.711 56.287 0.253 0.000 0.828 342 K CB 2.549 35.049 32.500 -0.000 0.000 1.272 342 K HN 0.576 nan 8.250 nan 0.000 0.439 343 M N 3.095 123.005 119.600 0.515 0.000 2.371 343 M HA 0.515 4.990 4.480 -0.007 0.000 0.287 343 M C -1.654 174.867 176.300 0.368 0.000 1.149 343 M CA -0.718 54.869 55.300 0.478 0.000 0.929 343 M CB 1.780 34.610 32.600 0.383 0.000 1.683 343 M HN 0.703 nan 8.290 nan 0.000 0.470 344 I N -0.224 120.525 120.570 0.298 0.000 2.969 344 I HA 0.758 4.924 4.170 -0.007 0.000 0.307 344 I C -1.390 174.802 176.117 0.126 0.000 1.149 344 I CA -0.553 60.871 61.300 0.207 0.000 1.008 344 I CB 2.798 40.951 38.000 0.255 0.000 1.232 344 I HN 0.544 nan 8.210 nan 0.000 0.435 345 T N 4.811 119.428 114.554 0.105 0.000 2.848 345 T HA 0.568 4.914 4.350 -0.007 0.000 0.285 345 T C -0.254 174.492 174.700 0.077 0.000 0.995 345 T CA -0.325 61.828 62.100 0.088 0.000 0.970 345 T CB 1.524 70.420 68.868 0.047 0.000 0.976 345 T HN 0.405 nan 8.240 nan 0.000 0.441 346 I N 3.293 123.914 120.570 0.084 0.000 2.337 346 I HA 0.282 4.448 4.170 -0.007 0.000 0.291 346 I C 0.916 177.048 176.117 0.025 0.000 1.046 346 I CA -0.594 60.733 61.300 0.044 0.000 1.324 346 I CB 0.561 38.563 38.000 0.002 0.000 1.409 346 I HN 0.355 nan 8.210 nan 0.000 0.494 347 R N 4.412 124.925 120.500 0.021 0.000 2.538 347 R HA 0.116 4.452 4.340 -0.007 0.000 0.282 347 R C 1.265 177.594 176.300 0.049 0.000 1.009 347 R CA 0.937 57.048 56.100 0.019 0.000 1.063 347 R CB 0.202 30.517 30.300 0.025 0.000 0.945 347 R HN 1.001 nan 8.270 nan 0.000 0.414 348 G N 2.029 110.883 108.800 0.090 0.000 2.187 348 G HA2 -0.349 3.607 3.960 -0.007 0.000 0.261 348 G HA3 -0.349 3.607 3.960 -0.007 0.000 0.261 348 G C 0.109 175.166 174.900 0.262 0.000 1.000 348 G CA 0.718 45.975 45.100 0.262 0.000 0.718 348 G HN 0.697 nan 8.290 nan 0.000 0.519 349 S N -1.124 114.677 115.700 0.169 0.000 2.632 349 S HA 0.820 5.285 4.470 -0.007 0.000 0.271 349 S C 0.478 175.238 174.600 0.266 0.000 1.260 349 S CA -0.100 58.170 58.200 0.116 0.000 1.010 349 S CB 2.552 65.737 63.200 -0.027 0.000 0.965 349 S HN 1.707 nan 8.310 nan 0.000 0.534 350 V N -1.058 118.971 119.914 0.193 0.000 3.204 350 V HA 0.513 4.629 4.120 -0.007 0.000 0.316 350 V C 1.296 177.575 176.094 0.307 0.000 1.160 350 V CA -0.676 61.797 62.300 0.288 0.000 1.044 350 V CB 0.562 32.504 31.823 0.198 0.000 1.136 350 V HN 1.012 nan 8.190 nan 0.000 0.455 351 H N 0.316 119.546 119.070 0.267 0.000 2.352 351 H HA -0.067 4.484 4.556 -0.008 0.000 0.299 351 H C 1.935 177.448 175.328 0.309 0.000 1.097 351 H CA 2.591 58.800 56.048 0.268 0.000 1.311 351 H CB 0.177 30.013 29.762 0.123 0.000 1.377 351 H HN 0.679 nan 8.280 nan 0.000 0.504 352 Q N 0.053 119.957 119.800 0.174 0.000 2.472 352 Q HA -0.033 4.303 4.340 -0.007 0.000 0.208 352 Q C 1.480 177.417 176.000 -0.105 0.000 0.958 352 Q CA 0.485 56.309 55.803 0.035 0.000 0.932 352 Q CB -0.309 28.457 28.738 0.046 0.000 1.007 352 Q HN 0.621 nan 8.270 nan 0.000 0.508 353 N N -0.605 117.997 118.700 -0.163 0.000 2.443 353 N HA -0.091 4.645 4.740 -0.007 0.000 0.184 353 N C 0.623 175.827 175.510 -0.510 0.000 1.037 353 N CA 0.603 53.417 53.050 -0.393 0.000 0.896 353 N CB 0.017 38.230 38.487 -0.456 0.000 0.959 353 N HN 0.148 nan 8.380 nan 0.000 0.442 354 F N 0.026 119.838 119.950 -0.230 0.000 2.754 354 F HA 0.334 4.857 4.527 -0.006 0.000 0.297 354 F C 1.119 176.767 175.800 -0.254 0.000 1.122 354 F CA -0.279 57.566 58.000 -0.259 0.000 1.400 354 F CB 0.068 38.849 39.000 -0.365 0.000 1.117 354 F HN -0.091 nan 8.300 nan 0.000 0.587 355 A N -0.345 122.350 122.820 -0.208 0.000 2.288 355 A HA 0.424 4.739 4.320 -0.007 0.000 0.328 355 A C 0.496 177.956 177.584 -0.206 0.000 1.123 355 A CA -0.515 51.299 52.037 -0.373 0.000 0.861 355 A CB 0.476 19.203 19.000 -0.454 0.000 1.272 355 A HN 0.029 nan 8.150 nan 0.000 0.490 356 D N -0.091 120.211 120.400 -0.164 0.000 2.317 356 D HA -0.017 4.618 4.640 -0.007 0.000 0.211 356 D C 1.014 177.261 176.300 -0.088 0.000 0.966 356 D CA 1.062 55.058 54.000 -0.008 0.000 0.876 356 D CB -0.194 40.662 40.800 0.092 0.000 0.927 356 D HN 0.515 nan 8.370 nan 0.000 0.519 357 F N 0.672 120.622 119.950 -0.000 0.000 2.333 357 F HA -0.122 4.399 4.527 -0.009 0.000 0.300 357 F C 2.480 178.178 175.800 -0.171 0.000 1.083 357 F CA 0.817 58.788 58.000 -0.049 0.000 1.395 357 F CB -0.459 38.515 39.000 -0.044 0.000 1.056 357 F HN -0.092 nan 8.300 nan 0.000 0.529 358 T N -1.113 113.343 114.554 -0.163 0.000 3.025 358 T HA -0.153 4.193 4.350 -0.007 0.000 0.270 358 T C 1.248 175.623 174.700 -0.541 0.000 1.126 358 T CA 1.149 63.013 62.100 -0.394 0.000 1.105 358 T CB -0.389 68.120 68.868 -0.598 0.000 0.884 358 T HN 0.150 nan 8.240 nan 0.000 0.522 359 F N -0.344 119.501 119.950 -0.175 0.000 2.678 359 F HA 0.534 5.056 4.527 -0.008 0.000 0.305 359 F C 1.901 177.561 175.800 -0.233 0.000 1.090 359 F CA -0.338 57.529 58.000 -0.223 0.000 1.272 359 F CB -0.050 38.767 39.000 -0.305 0.000 1.060 359 F HN 0.118 nan 8.300 nan 0.000 0.576 360 A N -0.459 122.314 122.820 -0.078 0.000 2.147 360 A HA 0.181 4.497 4.320 -0.007 0.000 0.211 360 A C 1.302 178.999 177.584 0.189 0.000 1.160 360 A CA 1.171 53.174 52.037 -0.057 0.000 0.781 360 A CB -0.577 18.255 19.000 -0.280 0.000 0.842 360 A HN 0.260 nan 8.150 nan 0.000 0.475 361 T N -4.321 110.312 114.554 0.132 0.000 2.807 361 T HA 0.625 4.971 4.350 -0.007 0.000 0.277 361 T C 0.569 175.287 174.700 0.029 0.000 1.006 361 T CA -0.143 62.036 62.100 0.131 0.000 1.006 361 T CB 1.083 70.036 68.868 0.141 0.000 1.274 361 T HN 0.461 nan 8.240 nan 0.000 0.569 362 G N -0.278 108.523 108.800 0.002 0.000 2.588 362 G HA2 0.381 4.337 3.960 -0.007 0.000 0.281 362 G HA3 0.381 4.337 3.960 -0.007 0.000 0.281 362 G C 0.411 175.240 174.900 -0.118 0.000 1.236 362 G CA -0.803 44.271 45.100 -0.044 0.000 0.969 362 G HN 0.845 nan 8.290 nan 0.000 0.504 363 K N -0.504 119.795 120.400 -0.167 0.000 2.148 363 K HA -0.002 4.314 4.320 -0.007 0.000 0.204 363 K C 2.211 178.517 176.600 -0.490 0.000 1.050 363 K CA 0.947 57.014 56.287 -0.366 0.000 0.942 363 K CB -0.071 32.284 32.500 -0.242 0.000 0.724 363 K HN 0.448 nan 8.250 nan 0.000 0.446 364 I N 0.636 121.089 120.570 -0.195 0.000 2.235 364 I HA -0.197 3.969 4.170 -0.007 0.000 0.241 364 I C 2.088 178.170 176.117 -0.058 0.000 1.085 364 I CA 0.788 62.039 61.300 -0.081 0.000 1.378 364 I CB -0.182 37.808 38.000 -0.016 0.000 1.076 364 I HN 0.050 nan 8.210 nan 0.000 0.415 365 I N 1.202 121.743 120.570 -0.048 0.000 2.286 365 I HA -0.204 3.962 4.170 -0.007 0.000 0.248 365 I C 2.679 178.788 176.117 -0.013 0.000 1.115 365 I CA 1.760 63.054 61.300 -0.009 0.000 1.392 365 I CB -1.740 36.270 38.000 0.016 0.000 1.065 365 I HN 0.300 nan 8.210 nan 0.000 0.418 366 G N 0.446 109.202 108.800 -0.074 0.000 2.491 366 G HA2 -0.274 3.681 3.960 -0.007 0.000 0.218 366 G HA3 -0.274 3.681 3.960 -0.007 0.000 0.218 366 G C 1.522 176.407 174.900 -0.026 0.000 1.180 366 G CA 1.034 46.083 45.100 -0.086 0.000 0.774 366 G HN 0.460 nan 8.290 nan 0.000 0.562 367 H N -0.209 118.849 119.070 -0.020 0.000 2.353 367 H HA 0.009 4.561 4.556 -0.007 0.000 0.300 367 H C 2.824 178.133 175.328 -0.031 0.000 1.090 367 H CA 1.415 57.444 56.048 -0.033 0.000 1.327 367 H CB -0.097 29.644 29.762 -0.035 0.000 1.383 367 H HN 0.308 nan 8.280 nan 0.000 0.508 368 M N 0.148 119.807 119.600 0.098 0.000 2.229 368 M HA -0.116 4.360 4.480 -0.007 0.000 0.264 368 M C 1.766 178.082 176.300 0.026 0.000 1.063 368 M CA 1.233 56.560 55.300 0.045 0.000 1.114 368 M CB 0.092 32.711 32.600 0.032 0.000 1.387 368 M HN 0.224 nan 8.290 nan 0.000 0.420 369 L N -0.406 120.834 121.223 0.028 0.000 2.554 369 L HA 0.009 4.344 4.340 -0.007 0.000 0.226 369 L C 0.509 177.390 176.870 0.018 0.000 1.137 369 L CA 0.139 54.990 54.840 0.018 0.000 0.863 369 L CB -0.106 41.968 42.059 0.025 0.000 0.985 369 L HN 0.249 nan 8.230 nan 0.000 0.451 370 K N -0.832 119.586 120.400 0.030 0.000 3.160 370 K HA -0.203 4.113 4.320 -0.007 0.000 0.280 370 K C 0.752 177.380 176.600 0.046 0.000 1.154 370 K CA 0.380 56.689 56.287 0.037 0.000 0.822 370 K CB -1.619 30.901 32.500 0.032 0.000 1.239 370 K HN 0.265 nan 8.250 nan 0.000 0.489 371 L N -0.910 120.331 121.223 0.031 0.000 2.341 371 L HA 0.032 4.368 4.340 -0.007 0.000 0.214 371 L C 0.704 177.557 176.870 -0.028 0.000 1.115 371 L CA 0.725 55.573 54.840 0.013 0.000 0.820 371 L CB -0.028 42.046 42.059 0.025 0.000 0.944 371 L HN 0.113 nan 8.230 nan 0.000 0.452 372 K N -0.601 119.804 120.400 0.009 0.000 2.395 372 K HA 0.595 4.911 4.320 -0.007 0.000 0.247 372 K C -0.168 176.505 176.600 0.122 0.000 0.973 372 K CA -0.547 55.756 56.287 0.025 0.000 0.828 372 K CB 2.322 34.821 32.500 -0.002 0.000 1.272 372 K HN -0.067 nan 8.250 nan 0.000 0.439 373 G N -0.210 108.640 108.800 0.084 0.000 2.971 373 G HA2 0.116 4.072 3.960 -0.007 0.000 0.235 373 G HA3 0.116 4.072 3.960 -0.007 0.000 0.235 373 G C -0.172 174.731 174.900 0.005 0.000 1.351 373 G CA -0.329 44.797 45.100 0.043 0.000 1.039 373 G HN 0.537 nan 8.290 nan 0.000 0.563 374 D N -0.746 119.636 120.400 -0.030 0.000 2.149 374 D HA -0.038 4.598 4.640 -0.007 0.000 0.201 374 D C 1.338 177.641 176.300 0.005 0.000 0.972 374 D CA 0.212 54.173 54.000 -0.066 0.000 0.835 374 D CB 0.119 40.899 40.800 -0.034 0.000 0.966 374 D HN 0.197 nan 8.370 nan 0.000 0.476 375 I N 1.897 122.482 120.570 0.026 0.000 2.815 375 I HA -0.124 4.041 4.170 -0.007 0.000 0.291 375 I C 0.609 176.735 176.117 0.014 0.000 1.209 375 I CA -0.014 61.295 61.300 0.016 0.000 1.431 375 I CB 0.589 38.589 38.000 -0.001 0.000 1.351 375 I HN -0.118 nan 8.210 nan 0.000 0.585 376 D N 5.109 125.517 120.400 0.013 0.000 2.493 376 D HA -0.060 4.576 4.640 -0.007 0.000 0.240 376 D C 0.838 177.117 176.300 -0.035 0.000 1.142 376 D CA 0.336 54.339 54.000 0.005 0.000 0.872 376 D CB 1.329 42.137 40.800 0.014 0.000 1.173 376 D HN 0.645 nan 8.370 nan 0.000 0.467 377 S N 3.674 119.330 115.700 -0.073 0.000 2.368 377 S HA -0.155 4.310 4.470 -0.007 0.000 0.225 377 S C 1.689 176.272 174.600 -0.028 0.000 1.030 377 S CA 0.575 58.659 58.200 -0.193 0.000 0.999 377 S CB -0.073 62.864 63.200 -0.439 0.000 0.844 377 S HN 0.575 nan 8.310 nan 0.000 0.459 378 N N 1.018 119.802 118.700 0.140 0.000 2.166 378 N HA -0.078 4.657 4.740 -0.007 0.000 0.186 378 N C 1.720 177.257 175.510 0.046 0.000 1.019 378 N CA 1.125 54.274 53.050 0.164 0.000 0.856 378 N CB -0.296 38.254 38.487 0.105 0.000 0.993 378 N HN 0.210 nan 8.380 nan 0.000 0.426 379 V N 1.492 121.413 119.914 0.011 0.000 2.427 379 V HA -0.172 3.944 4.120 -0.007 0.000 0.248 379 V C 2.408 178.476 176.094 -0.043 0.000 1.051 379 V CA 1.747 64.038 62.300 -0.014 0.000 1.048 379 V CB -0.741 31.078 31.823 -0.006 0.000 0.666 379 V HN 0.279 nan 8.190 nan 0.000 0.456 380 A N -0.306 122.471 122.820 -0.071 0.000 1.897 380 A HA -0.118 4.197 4.320 -0.007 0.000 0.215 380 A C 2.124 179.620 177.584 -0.147 0.000 1.181 380 A CA 1.570 53.528 52.037 -0.132 0.000 0.620 380 A CB -0.484 18.390 19.000 -0.211 0.000 0.821 380 A HN 0.393 nan 8.150 nan 0.000 0.443 381 I N 0.579 121.090 120.570 -0.098 0.000 2.315 381 I HA -0.163 4.003 4.170 -0.007 0.000 0.248 381 I C 1.444 177.518 176.117 -0.071 0.000 1.117 381 I CA 1.423 62.691 61.300 -0.052 0.000 1.404 381 I CB -0.468 37.605 38.000 0.121 0.000 1.071 381 I HN 0.251 nan 8.210 nan 0.000 0.419 382 D N -0.021 120.334 120.400 -0.075 0.000 2.117 382 D HA -0.158 4.478 4.640 -0.007 0.000 0.197 382 D C 2.328 178.519 176.300 -0.183 0.000 0.987 382 D CA 1.315 55.235 54.000 -0.133 0.000 0.829 382 D CB -0.260 40.479 40.800 -0.102 0.000 0.961 382 D HN 0.297 nan 8.370 nan 0.000 0.460 383 L N 0.237 121.386 121.223 -0.123 0.000 2.027 383 L HA -0.137 4.198 4.340 -0.007 0.000 0.206 383 L C 2.552 179.375 176.870 -0.078 0.000 1.074 383 L CA 1.014 55.793 54.840 -0.103 0.000 0.745 383 L CB -0.476 41.557 42.059 -0.043 0.000 0.898 383 L HN -0.017 nan 8.230 nan 0.000 0.433 384 S N 0.139 115.810 115.700 -0.049 0.000 2.359 384 S HA -0.198 4.268 4.470 -0.007 0.000 0.224 384 S C 1.917 176.488 174.600 -0.048 0.000 1.035 384 S CA 1.788 59.996 58.200 0.013 0.000 1.018 384 S CB -0.255 63.030 63.200 0.141 0.000 0.876 384 S HN 0.428 nan 8.310 nan 0.000 0.448 385 N N 1.364 119.993 118.700 -0.119 0.000 2.084 385 N HA -0.047 4.689 4.740 -0.007 0.000 0.190 385 N C 1.748 177.056 175.510 -0.337 0.000 1.030 385 N CA 1.280 54.207 53.050 -0.205 0.000 0.849 385 N CB -0.389 37.964 38.487 -0.223 0.000 1.012 385 N HN 0.545 nan 8.380 nan 0.000 0.423 386 K N 0.788 120.895 120.400 -0.489 0.000 2.025 386 K HA 0.068 4.384 4.320 -0.007 0.000 0.207 386 K C 2.145 178.610 176.600 -0.225 0.000 1.049 386 K CA 1.094 56.900 56.287 -0.802 0.000 0.933 386 K CB -0.182 31.519 32.500 -1.331 0.000 0.714 386 K HN 0.109 nan 8.250 nan 0.000 0.438 387 A N 1.385 124.189 122.820 -0.025 0.000 1.917 387 A HA -0.228 4.088 4.320 -0.007 0.000 0.219 387 A C 2.253 180.066 177.584 0.382 0.000 1.182 387 A CA 2.178 54.374 52.037 0.265 0.000 0.633 387 A CB -0.722 18.514 19.000 0.393 0.000 0.819 387 A HN 0.207 nan 8.150 nan 0.000 0.448 388 S N -0.192 115.641 115.700 0.223 0.000 2.356 388 S HA -0.123 4.342 4.470 -0.007 0.000 0.223 388 S C 1.841 176.571 174.600 0.218 0.000 1.032 388 S CA 1.540 59.878 58.200 0.231 0.000 1.005 388 S CB -0.516 62.700 63.200 0.026 0.000 0.867 388 S HN 0.507 nan 8.310 nan 0.000 0.449 389 L N 1.238 122.485 121.223 0.041 0.000 2.012 389 L HA -0.188 4.147 4.340 -0.007 0.000 0.210 389 L C 2.820 179.922 176.870 0.385 0.000 1.073 389 L CA 1.295 56.152 54.840 0.029 0.000 0.748 389 L CB -0.779 40.996 42.059 -0.473 0.000 0.891 389 L HN 0.326 nan 8.230 nan 0.000 0.431 390 A N -0.227 122.862 122.820 0.448 0.000 1.883 390 A HA -0.291 4.024 4.320 -0.007 0.000 0.217 390 A C 2.192 179.969 177.584 0.322 0.000 1.186 390 A CA 1.869 54.166 52.037 0.433 0.000 0.624 390 A CB -0.941 18.302 19.000 0.406 0.000 0.822 390 A HN 0.376 nan 8.150 nan 0.000 0.444 391 F N 0.436 120.493 119.950 0.178 0.000 2.075 391 F HA -0.146 4.377 4.527 -0.007 0.000 0.297 391 F C 2.031 177.970 175.800 0.231 0.000 1.113 391 F CA 1.838 59.924 58.000 0.143 0.000 1.218 391 F CB -0.328 38.752 39.000 0.133 0.000 0.984 391 F HN 0.142 nan 8.300 nan 0.000 0.472 392 L N -0.085 121.385 121.223 0.411 0.000 2.079 392 L HA -0.283 4.053 4.340 -0.007 0.000 0.210 392 L C 2.554 179.582 176.870 0.263 0.000 1.081 392 L CA 1.901 56.954 54.840 0.355 0.000 0.752 392 L CB -0.930 41.398 42.059 0.448 0.000 0.896 392 L HN 0.299 nan 8.230 nan 0.000 0.433 393 Q N 0.689 120.669 119.800 0.300 0.000 2.050 393 Q HA -0.277 4.059 4.340 -0.007 0.000 0.202 393 Q C 2.283 178.248 176.000 -0.058 0.000 0.980 393 Q CA 1.881 57.777 55.803 0.155 0.000 0.840 393 Q CB -0.037 28.822 28.738 0.201 0.000 0.898 393 Q HN 0.311 nan 8.270 nan 0.000 0.424 394 K N -0.970 119.324 120.400 -0.176 0.000 2.063 394 K HA -0.193 4.123 4.320 -0.007 0.000 0.208 394 K C 1.804 178.041 176.600 -0.604 0.000 1.048 394 K CA 1.666 57.687 56.287 -0.444 0.000 0.928 394 K CB -0.018 32.093 32.500 -0.647 0.000 0.713 394 K HN 0.473 nan 8.250 nan 0.000 0.442 395 H N -0.707 118.218 119.070 -0.242 0.000 2.595 395 H HA 0.082 4.634 4.556 -0.007 0.000 0.265 395 H C 1.647 176.922 175.328 -0.089 0.000 0.953 395 H CA 0.545 56.463 56.048 -0.217 0.000 1.197 395 H CB 0.487 30.026 29.762 -0.372 0.000 1.438 395 H HN 0.177 nan 8.280 nan 0.000 0.531 396 L N -0.315 120.926 121.223 0.031 0.000 2.585 396 L HA 0.206 4.541 4.340 -0.007 0.000 0.226 396 L C 0.982 177.822 176.870 -0.049 0.000 1.113 396 L CA 0.374 55.238 54.840 0.041 0.000 0.876 396 L CB 0.257 42.389 42.059 0.123 0.000 1.072 396 L HN 0.252 nan 8.230 nan 0.000 0.468 397 G N 1.792 110.528 108.800 -0.106 0.000 2.298 397 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.287 397 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.287 397 G C -0.072 174.614 174.900 -0.356 0.000 1.075 397 G CA -0.078 44.910 45.100 -0.188 0.000 0.960 397 G HN 0.222 nan 8.290 nan 0.000 0.502 398 L N 0.412 121.470 121.223 -0.275 0.000 2.399 398 L HA 0.468 4.804 4.340 -0.007 0.000 0.266 398 L C 0.575 177.191 176.870 -0.423 0.000 1.114 398 L CA -1.047 53.585 54.840 -0.347 0.000 0.804 398 L CB 0.865 42.839 42.059 -0.141 0.000 1.146 398 L HN 0.217 nan 8.230 nan 0.000 0.451 399 H N 3.271 122.261 119.070 -0.132 0.000 2.628 399 H HA 0.449 5.000 4.556 -0.007 0.000 0.250 399 H C -0.574 174.632 175.328 -0.205 0.000 1.442 399 H CA -0.361 55.602 56.048 -0.142 0.000 1.282 399 H CB 0.199 29.904 29.762 -0.096 0.000 1.487 399 H HN 0.463 nan 8.280 nan 0.000 0.544 400 K N 0.966 121.214 120.400 -0.254 0.000 2.305 400 K HA 0.147 4.463 4.320 -0.007 0.000 0.268 400 K C -0.158 176.185 176.600 -0.429 0.000 1.034 400 K CA -0.667 55.334 56.287 -0.477 0.000 0.879 400 K CB 1.060 32.842 32.500 -1.197 0.000 1.506 400 K HN 0.323 nan 8.250 nan 0.000 0.425 401 D N -0.565 119.564 120.400 -0.452 0.000 2.643 401 D HA 0.155 4.790 4.640 -0.007 0.000 0.244 401 D C 0.408 176.569 176.300 -0.233 0.000 1.257 401 D CA -0.227 53.614 54.000 -0.265 0.000 0.831 401 D CB -0.240 40.453 40.800 -0.179 0.000 1.043 401 D HN 0.155 nan 8.370 nan 0.000 0.488 402 F N 1.641 121.516 119.950 -0.125 0.000 2.604 402 F HA -0.014 4.509 4.527 -0.007 0.000 0.298 402 F C 1.812 177.575 175.800 -0.062 0.000 1.131 402 F CA 0.034 57.990 58.000 -0.073 0.000 1.457 402 F CB -0.650 38.517 39.000 0.278 0.000 1.095 402 F HN 0.123 nan 8.300 nan 0.000 0.574 403 D N 0.990 121.411 120.400 0.036 0.000 2.350 403 D HA -0.227 4.409 4.640 -0.007 0.000 0.216 403 D C 1.509 177.773 176.300 -0.060 0.000 0.968 403 D CA 0.781 54.787 54.000 0.011 0.000 0.894 403 D CB -0.840 39.944 40.800 -0.026 0.000 0.909 403 D HN 0.553 nan 8.370 nan 0.000 0.520 404 Q N -0.895 118.761 119.800 -0.240 0.000 2.500 404 Q HA -0.093 4.243 4.340 -0.007 0.000 0.213 404 Q C 0.572 176.433 176.000 -0.232 0.000 0.974 404 Q CA 0.587 56.202 55.803 -0.314 0.000 0.918 404 Q CB -0.358 28.055 28.738 -0.541 0.000 0.980 404 Q HN 0.346 nan 8.270 nan 0.000 0.505 405 W N 0.592 121.960 121.300 0.113 0.000 2.846 405 W HA 0.251 4.907 4.660 -0.006 0.000 0.391 405 W C 0.090 176.670 176.519 0.102 0.000 1.011 405 W CA -0.920 56.488 57.345 0.105 0.000 1.832 405 W CB 0.461 29.986 29.460 0.109 0.000 1.151 405 W HN 0.178 nan 8.180 nan 0.000 0.582 406 D N 0.558 121.097 120.400 0.232 0.000 2.190 406 D HA -0.176 4.459 4.640 -0.007 0.000 0.200 406 D C 2.211 178.600 176.300 0.148 0.000 0.992 406 D CA 1.729 55.825 54.000 0.160 0.000 0.854 406 D CB -0.490 40.362 40.800 0.086 0.000 0.936 406 D HN 0.192 nan 8.370 nan 0.000 0.462 407 C N -0.246 119.147 119.300 0.154 0.000 2.432 407 C HA 0.067 4.523 4.460 -0.007 0.000 0.280 407 C C 2.724 177.809 174.990 0.158 0.000 1.353 407 C CA -0.276 58.824 59.018 0.136 0.000 1.766 407 C CB -1.489 26.324 27.740 0.122 0.000 1.924 407 C HN 0.231 nan 8.230 nan 0.000 0.509 408 L N 0.960 122.306 121.223 0.204 0.000 2.131 408 L HA -0.084 4.251 4.340 -0.007 0.000 0.210 408 L C 2.737 179.744 176.870 0.228 0.000 1.092 408 L CA 1.529 56.493 54.840 0.207 0.000 0.759 408 L CB -0.628 41.557 42.059 0.210 0.000 0.903 408 L HN 0.295 nan 8.230 nan 0.000 0.435 409 I N -0.384 120.298 120.570 0.188 0.000 2.493 409 I HA -0.190 3.976 4.170 -0.007 0.000 0.254 409 I C 2.063 178.253 176.117 0.121 0.000 1.160 409 I CA 0.898 62.247 61.300 0.082 0.000 1.445 409 I CB -0.219 37.742 38.000 -0.065 0.000 1.086 409 I HN 0.247 nan 8.210 nan 0.000 0.433 410 E N 0.758 121.036 120.200 0.130 0.000 2.489 410 E HA 0.070 4.415 4.350 -0.007 0.000 0.193 410 E C 1.590 178.271 176.600 0.135 0.000 1.057 410 E CA 0.646 57.120 56.400 0.124 0.000 0.866 410 E CB 0.163 29.923 29.700 0.100 0.000 0.916 410 E HN 0.502 nan 8.360 nan 0.000 0.500 411 G N 2.775 111.669 108.800 0.157 0.000 2.153 411 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.252 411 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.252 411 G C 0.087 175.051 174.900 0.107 0.000 0.994 411 G CA 0.523 45.706 45.100 0.138 0.000 0.698 411 G HN 0.282 nan 8.290 nan 0.000 0.521 412 D N 0.642 121.106 120.400 0.107 0.000 2.631 412 D HA 0.496 5.131 4.640 -0.007 0.000 0.227 412 D C 0.052 176.407 176.300 0.091 0.000 1.146 412 D CA -0.046 54.008 54.000 0.090 0.000 1.009 412 D CB -0.176 40.675 40.800 0.086 0.000 1.057 412 D HN 0.432 nan 8.370 nan 0.000 0.509 413 D N -0.537 119.912 120.400 0.082 0.000 2.599 413 D HA 0.080 4.716 4.640 -0.007 0.000 0.252 413 D C 1.092 177.429 176.300 0.061 0.000 1.232 413 D CA -0.566 53.479 54.000 0.076 0.000 0.819 413 D CB 1.121 41.970 40.800 0.080 0.000 1.401 413 D HN 0.105 nan 8.370 nan 0.000 0.429 414 E N 0.651 120.882 120.200 0.052 0.000 2.150 414 E HA -0.168 4.178 4.350 -0.007 0.000 0.193 414 E C 0.331 176.954 176.600 0.039 0.000 0.985 414 E CA 1.012 57.438 56.400 0.043 0.000 0.814 414 E CB -0.280 29.443 29.700 0.038 0.000 0.752 414 E HN 0.367 nan 8.360 nan 0.000 0.466 415 N N 0.332 119.055 118.700 0.039 0.000 2.314 415 N HA 0.209 4.945 4.740 -0.007 0.000 0.200 415 N C -0.623 174.910 175.510 0.038 0.000 1.135 415 N CA -0.000 53.069 53.050 0.032 0.000 0.835 415 N CB 0.395 38.895 38.487 0.022 0.000 0.989 415 N HN 0.087 nan 8.380 nan 0.000 0.478 416 L N 0.669 121.922 121.223 0.050 0.000 2.354 416 L HA 0.571 4.907 4.340 -0.007 0.000 0.269 416 L C -0.643 176.263 176.870 0.059 0.000 1.005 416 L CA -0.950 53.927 54.840 0.062 0.000 0.819 416 L CB 2.302 44.412 42.059 0.086 0.000 1.311 416 L HN -0.092 nan 8.230 nan 0.000 0.423 417 I N 2.797 123.402 120.570 0.060 0.000 2.377 417 I HA 0.354 4.520 4.170 -0.007 0.000 0.293 417 I C -2.282 173.883 176.117 0.080 0.000 0.987 417 I CA -2.060 59.272 61.300 0.054 0.000 1.185 417 I CB 1.903 39.922 38.000 0.030 0.000 1.341 417 I HN 0.254 nan 8.210 nan 0.000 0.455 418 P HA 0.220 nan 4.420 nan 0.000 0.276 418 P C 0.566 177.920 177.300 0.091 0.000 1.235 418 P CA 0.514 63.677 63.100 0.104 0.000 0.772 418 P CB 0.941 32.696 31.700 0.092 0.000 0.871 419 G N 2.119 110.992 108.800 0.121 0.000 2.536 419 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.280 419 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.280 419 G C -0.364 174.564 174.900 0.046 0.000 1.152 419 G CA 0.397 45.548 45.100 0.086 0.000 0.970 419 G HN 0.795 nan 8.290 nan 0.000 0.549 420 T N 0.156 114.708 114.554 -0.003 0.000 2.906 420 T HA 0.543 4.888 4.350 -0.007 0.000 0.295 420 T C 1.261 175.943 174.700 -0.030 0.000 1.061 420 T CA 0.573 62.659 62.100 -0.024 0.000 1.000 420 T CB 1.345 70.176 68.868 -0.063 0.000 1.103 420 T HN 1.149 nan 8.240 nan 0.000 0.486 421 N N 3.307 121.985 118.700 -0.037 0.000 2.463 421 N HA 0.053 4.789 4.740 -0.007 0.000 0.181 421 N C 0.663 176.145 175.510 -0.046 0.000 1.078 421 N CA 0.189 53.215 53.050 -0.039 0.000 0.902 421 N CB -0.459 38.001 38.487 -0.044 0.000 0.970 421 N HN 0.631 nan 8.380 nan 0.000 0.451 422 I N 1.376 121.912 120.570 -0.057 0.000 2.634 422 I HA -0.002 4.164 4.170 -0.007 0.000 0.284 422 I C -0.012 176.068 176.117 -0.063 0.000 1.124 422 I CA -0.123 61.142 61.300 -0.059 0.000 1.417 422 I CB 0.284 38.241 38.000 -0.072 0.000 1.396 422 I HN -0.020 nan 8.210 nan 0.000 0.571 423 N N 3.428 122.095 118.700 -0.056 0.000 2.314 423 N HA 0.602 5.337 4.740 -0.007 0.000 0.304 423 N C -0.935 174.536 175.510 -0.064 0.000 1.073 423 N CA -0.413 52.603 53.050 -0.057 0.000 0.822 423 N CB 2.200 40.662 38.487 -0.042 0.000 1.280 423 N HN 0.530 nan 8.380 nan 0.000 0.489 424 T N -1.457 113.053 114.554 -0.074 0.000 2.816 424 T HA 0.333 4.679 4.350 -0.007 0.000 0.299 424 T C 0.165 174.823 174.700 -0.069 0.000 1.230 424 T CA -0.592 61.462 62.100 -0.075 0.000 1.007 424 T CB 1.790 70.599 68.868 -0.098 0.000 1.289 424 T HN 0.322 nan 8.240 nan 0.000 0.508 425 T N 1.165 115.682 114.554 -0.062 0.000 2.732 425 T HA 0.407 4.753 4.350 -0.007 0.000 0.287 425 T C -0.207 174.455 174.700 -0.064 0.000 0.993 425 T CA -0.446 61.621 62.100 -0.054 0.000 0.966 425 T CB -0.057 68.784 68.868 -0.044 0.000 1.047 425 T HN 0.564 nan 8.240 nan 0.000 0.527 426 N N 0.000 118.669 118.700 -0.052 0.000 1.763 426 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 426 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 426 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 426 N HN 0.000 nan 8.380 nan 0.000 0.667