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 3dzi_1_A DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.284 176.300 -0.027 0.000 0.893 45 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 45 R CB 0.000 30.154 30.300 -0.243 0.000 0.687 46 W N 3.992 125.294 121.300 0.003 0.000 2.699 46 W HA 0.122 4.787 4.660 0.010 0.000 0.249 46 W C 0.551 177.070 176.519 0.001 0.000 1.280 46 W CA -0.036 57.310 57.345 0.003 0.000 1.345 46 W CB 0.100 29.560 29.460 0.001 0.000 1.128 46 W HN 0.445 nan 8.180 nan 0.000 0.642 47 R N 0.081 120.309 120.500 -0.454 0.000 2.774 47 R HA 0.506 4.851 4.340 0.008 0.000 0.272 47 R C -0.769 175.365 176.300 -0.277 0.000 1.000 47 R CA -0.821 55.101 56.100 -0.297 0.000 0.906 47 R CB 1.272 31.390 30.300 -0.303 0.000 1.227 47 R HN -0.092 nan 8.270 nan 0.000 0.468 48 Q N 0.300 119.995 119.800 -0.176 0.000 2.451 48 Q HA 0.282 4.627 4.340 0.008 0.000 0.281 48 Q C 0.080 175.953 176.000 -0.211 0.000 1.099 48 Q CA -0.817 54.887 55.803 -0.165 0.000 0.806 48 Q CB 2.275 30.969 28.738 -0.072 0.000 1.419 48 Q HN 0.828 nan 8.270 nan 0.000 0.427 49 T N -0.209 114.153 114.554 -0.321 0.000 2.720 49 T HA -0.116 4.239 4.350 0.008 0.000 0.268 49 T C 0.207 174.476 174.700 -0.718 0.000 1.037 49 T CA 1.597 63.317 62.100 -0.633 0.000 1.144 49 T CB -0.027 68.300 68.868 -0.902 0.000 0.864 49 T HN 0.432 nan 8.240 nan 0.000 0.444 50 W N -0.603 120.676 121.300 -0.036 0.000 2.762 50 W HA 0.524 5.194 4.660 0.016 0.000 0.355 50 W C 1.171 177.678 176.519 -0.020 0.000 1.124 50 W CA -0.988 56.341 57.345 -0.026 0.000 1.141 50 W CB 1.207 30.647 29.460 -0.032 0.000 1.432 50 W HN -0.313 nan 8.180 nan 0.000 0.586 51 S N 0.104 115.971 115.700 0.278 0.000 2.503 51 S HA 0.142 4.617 4.470 0.008 0.000 0.217 51 S C 0.628 175.297 174.600 0.115 0.000 0.999 51 S CA 0.087 58.375 58.200 0.147 0.000 0.914 51 S CB -0.091 63.181 63.200 0.120 0.000 0.782 51 S HN 0.539 nan 8.310 nan 0.000 0.520 52 G N 2.332 111.205 108.800 0.121 0.000 2.451 52 G HA2 0.506 4.471 3.960 0.008 0.000 0.303 52 G HA3 0.506 4.471 3.960 0.008 0.000 0.303 52 G C -3.031 171.905 174.900 0.059 0.000 1.166 52 G CA -1.675 43.463 45.100 0.063 0.000 0.884 52 G HN 0.014 nan 8.290 nan 0.000 0.514 53 P HA 0.098 nan 4.420 nan 0.000 0.264 53 P C 0.788 178.101 177.300 0.022 0.000 1.179 53 P CA 0.258 63.380 63.100 0.035 0.000 0.763 53 P CB 0.605 32.320 31.700 0.026 0.000 0.806 54 G N 1.932 110.762 108.800 0.049 0.000 2.621 54 G HA2 0.238 4.203 3.960 0.008 0.000 0.271 54 G HA3 0.238 4.203 3.960 0.008 0.000 0.271 54 G C -0.432 174.473 174.900 0.009 0.000 1.236 54 G CA -0.361 44.765 45.100 0.042 0.000 0.958 54 G HN 0.396 nan 8.290 nan 0.000 0.512 55 T N 0.972 115.490 114.554 -0.060 0.000 2.934 55 T HA 0.201 4.556 4.350 0.008 0.000 0.306 55 T C 0.837 175.613 174.700 0.126 0.000 1.042 55 T CA 0.357 62.374 62.100 -0.138 0.000 1.145 55 T CB 0.249 68.847 68.868 -0.451 0.000 0.982 55 T HN 0.483 nan 8.240 nan 0.000 0.544 56 T N 4.361 118.991 114.554 0.126 0.000 2.934 56 T HA 0.110 4.465 4.350 0.008 0.000 0.306 56 T C 0.737 175.662 174.700 0.375 0.000 1.042 56 T CA -0.391 61.856 62.100 0.245 0.000 1.145 56 T CB 0.100 69.130 68.868 0.271 0.000 0.982 56 T HN 0.596 nan 8.240 nan 0.000 0.544 57 K N 3.143 123.695 120.400 0.254 0.000 2.485 57 K HA 0.098 4.423 4.320 0.008 0.000 0.277 57 K C 0.264 176.956 176.600 0.154 0.000 0.990 57 K CA -0.330 56.047 56.287 0.150 0.000 0.994 57 K CB 0.279 32.794 32.500 0.024 0.000 0.906 57 K HN 0.569 nan 8.250 nan 0.000 0.488 58 R N 0.876 121.430 120.500 0.089 0.000 3.525 58 R HA -0.237 4.108 4.340 0.008 0.000 0.276 58 R C 0.338 176.690 176.300 0.087 0.000 1.116 58 R CA 0.712 56.843 56.100 0.051 0.000 0.745 58 R CB -2.290 27.994 30.300 -0.027 0.000 1.185 58 R HN 0.795 nan 8.270 nan 0.000 0.454 59 F N 1.862 121.871 119.950 0.099 0.000 2.091 59 F HA -0.110 4.416 4.527 -0.001 0.000 0.299 59 F C -0.623 174.996 175.800 -0.301 0.000 1.103 59 F CA 1.806 59.795 58.000 -0.018 0.000 1.228 59 F CB -0.730 38.336 39.000 0.109 0.000 0.984 59 F HN 0.048 nan 8.300 nan 0.000 0.477 60 P HA -0.165 nan 4.420 nan 0.000 0.215 60 P C 1.284 177.969 177.300 -1.025 0.000 1.157 60 P CA 2.177 64.469 63.100 -1.348 0.000 0.868 60 P CB -0.035 31.194 31.700 -0.786 0.000 0.788 61 E N -1.144 118.735 120.200 -0.534 0.000 2.077 61 E HA -0.122 4.233 4.350 0.008 0.000 0.193 61 E C 1.982 178.383 176.600 -0.333 0.000 0.989 61 E CA 1.636 57.816 56.400 -0.367 0.000 0.800 61 E CB -1.192 28.383 29.700 -0.208 0.000 0.746 61 E HN 0.217 nan 8.360 nan 0.000 0.452 62 T N 0.290 114.652 114.554 -0.320 0.000 2.674 62 T HA -0.141 4.214 4.350 0.008 0.000 0.265 62 T C 2.045 176.543 174.700 -0.336 0.000 1.039 62 T CA 1.356 63.302 62.100 -0.256 0.000 1.150 62 T CB -0.380 68.388 68.868 -0.165 0.000 0.864 62 T HN -0.030 nan 8.240 nan 0.000 0.427 63 V N 1.375 120.940 119.914 -0.583 0.000 2.295 63 V HA -0.120 4.005 4.120 0.008 0.000 0.246 63 V C 2.434 178.350 176.094 -0.296 0.000 1.049 63 V CA 1.341 63.328 62.300 -0.522 0.000 1.024 63 V CB -0.739 30.586 31.823 -0.830 0.000 0.648 63 V HN 0.285 nan 8.190 nan 0.000 0.447 64 L N 0.649 121.639 121.223 -0.388 0.000 1.989 64 L HA -0.182 4.163 4.340 0.008 0.000 0.211 64 L C 2.491 179.294 176.870 -0.111 0.000 1.071 64 L CA 2.491 57.195 54.840 -0.227 0.000 0.749 64 L CB -0.836 41.027 42.059 -0.326 0.000 0.890 64 L HN 0.258 nan 8.230 nan 0.000 0.431 65 A N -0.857 121.887 122.820 -0.127 0.000 1.933 65 A HA -0.209 4.116 4.320 0.008 0.000 0.218 65 A C 2.395 180.001 177.584 0.036 0.000 1.175 65 A CA 1.721 53.729 52.037 -0.047 0.000 0.628 65 A CB -0.534 18.428 19.000 -0.063 0.000 0.814 65 A HN 0.486 nan 8.150 nan 0.000 0.444 66 R N -1.316 119.206 120.500 0.038 0.000 2.092 66 R HA -0.134 4.211 4.340 0.008 0.000 0.231 66 R C 2.358 178.840 176.300 0.302 0.000 1.119 66 R CA 1.355 57.582 56.100 0.212 0.000 0.970 66 R CB -0.830 29.512 30.300 0.070 0.000 0.864 66 R HN 0.667 nan 8.270 nan 0.000 0.440 67 c N 0.376 119.069 118.600 0.155 0.000 2.453 67 c HA -0.061 4.514 4.570 0.008 0.000 0.277 67 c C 2.627 176.806 174.090 0.148 0.000 1.262 67 c CA 0.631 57.051 56.329 0.150 0.000 1.718 67 c CB -0.729 41.833 42.510 0.088 0.000 2.031 67 c HN 0.280 nan 8.230 nan 0.000 0.480 68 V N 1.452 121.423 119.914 0.095 0.000 2.282 68 V HA -0.271 3.854 4.120 0.008 0.000 0.249 68 V C 2.580 178.728 176.094 0.090 0.000 1.057 68 V CA 2.562 64.906 62.300 0.073 0.000 1.032 68 V CB -0.930 30.915 31.823 0.036 0.000 0.645 68 V HN 0.650 nan 8.190 nan 0.000 0.447 69 K N -0.932 119.541 120.400 0.121 0.000 2.026 69 K HA -0.250 4.075 4.320 0.008 0.000 0.208 69 K C 2.254 178.893 176.600 0.065 0.000 1.048 69 K CA 2.019 58.368 56.287 0.105 0.000 0.929 69 K CB -0.429 32.175 32.500 0.173 0.000 0.713 69 K HN 0.501 nan 8.250 nan 0.000 0.439 70 Y N 1.601 121.894 120.300 -0.011 0.000 2.097 70 Y HA -0.278 4.282 4.550 0.015 0.000 0.282 70 Y C 2.480 178.411 175.900 0.052 0.000 1.152 70 Y CA 2.670 60.719 58.100 -0.085 0.000 1.136 70 Y CB -0.550 37.799 38.460 -0.185 0.000 0.975 70 Y HN 0.338 nan 8.280 nan 0.000 0.498 71 T N -2.559 112.129 114.554 0.223 0.000 2.962 71 T HA -0.128 4.227 4.350 0.008 0.000 0.270 71 T C 1.514 176.239 174.700 0.041 0.000 1.088 71 T CA 1.478 63.664 62.100 0.144 0.000 1.127 71 T CB -0.345 68.589 68.868 0.109 0.000 0.883 71 T HN 0.482 nan 8.240 nan 0.000 0.493 72 E N 0.675 120.882 120.200 0.012 0.000 2.107 72 E HA 0.072 4.427 4.350 0.008 0.000 0.191 72 E C 2.038 178.582 176.600 -0.094 0.000 0.982 72 E CA 0.947 57.331 56.400 -0.027 0.000 0.809 72 E CB -0.171 29.519 29.700 -0.017 0.000 0.756 72 E HN 0.551 nan 8.360 nan 0.000 0.459 73 I N -0.057 120.407 120.570 -0.177 0.000 2.333 73 I HA -0.130 4.045 4.170 0.008 0.000 0.246 73 I C 0.357 176.191 176.117 -0.473 0.000 1.106 73 I CA 0.635 61.726 61.300 -0.347 0.000 1.411 73 I CB 0.043 37.753 38.000 -0.483 0.000 1.082 73 I HN 0.014 nan 8.210 nan 0.000 0.420 74 H N 1.999 120.872 119.070 -0.329 0.000 2.690 74 H HA 0.141 4.707 4.556 0.017 0.000 0.289 74 H C -1.592 173.678 175.328 -0.096 0.000 1.089 74 H CA -1.899 53.987 56.048 -0.270 0.000 1.299 74 H CB 0.419 29.902 29.762 -0.465 0.000 1.405 74 H HN -0.004 nan 8.280 nan 0.000 0.463 75 P HA -0.257 nan 4.420 nan 0.000 0.216 75 P C 1.293 178.652 177.300 0.098 0.000 1.153 75 P CA 1.329 64.451 63.100 0.037 0.000 0.858 75 P CB 0.518 32.225 31.700 0.011 0.000 0.789 76 E N -0.507 119.763 120.200 0.116 0.000 2.338 76 E HA -0.122 4.233 4.350 0.008 0.000 0.197 76 E C 1.115 177.855 176.600 0.233 0.000 1.007 76 E CA 0.953 57.439 56.400 0.143 0.000 0.849 76 E CB -0.593 29.172 29.700 0.109 0.000 0.774 76 E HN 0.223 nan 8.360 nan 0.000 0.506 77 M N 0.544 120.268 119.600 0.205 0.000 2.560 77 M HA 0.254 4.739 4.480 0.008 0.000 0.297 77 M C 1.389 177.735 176.300 0.076 0.000 1.201 77 M CA -0.067 55.323 55.300 0.149 0.000 0.973 77 M CB -0.020 32.718 32.600 0.229 0.000 1.401 77 M HN 0.026 nan 8.290 nan 0.000 0.497 78 R N 0.270 120.882 120.500 0.187 0.000 2.236 78 R HA -0.076 4.269 4.340 0.008 0.000 0.208 78 R C 1.916 178.298 176.300 0.136 0.000 1.036 78 R CA 0.974 57.155 56.100 0.136 0.000 1.001 78 R CB 0.141 30.519 30.300 0.130 0.000 0.896 78 R HN 0.528 nan 8.270 nan 0.000 0.464 79 H N -2.115 116.983 119.070 0.046 0.000 2.553 79 H HA 0.130 4.691 4.556 0.009 0.000 0.276 79 H C 0.667 176.021 175.328 0.045 0.000 0.979 79 H CA -0.236 55.835 56.048 0.038 0.000 1.268 79 H CB -0.683 29.098 29.762 0.032 0.000 1.450 79 H HN -0.199 nan 8.280 nan 0.000 0.527 80 V N 3.469 123.033 119.914 -0.583 0.000 2.726 80 V HA -0.158 3.967 4.120 0.008 0.000 0.304 80 V C 0.655 176.688 176.094 -0.102 0.000 1.115 80 V CA 0.932 63.020 62.300 -0.353 0.000 1.264 80 V CB 0.270 31.937 31.823 -0.259 0.000 0.867 80 V HN 0.440 nan 8.190 nan 0.000 0.498 81 D N 4.222 124.595 120.400 -0.046 0.000 2.396 81 D HA 0.159 4.804 4.640 0.008 0.000 0.225 81 D C 0.721 177.037 176.300 0.027 0.000 1.121 81 D CA -0.327 53.677 54.000 0.007 0.000 0.853 81 D CB 1.328 42.142 40.800 0.023 0.000 1.043 81 D HN 0.624 nan 8.370 nan 0.000 0.500 82 c N 2.927 121.550 118.600 0.039 0.000 2.432 82 c HA -0.101 4.474 4.570 0.008 0.000 0.280 82 c C 2.382 176.536 174.090 0.106 0.000 1.353 82 c CA 0.302 56.670 56.329 0.065 0.000 1.766 82 c CB -0.527 42.015 42.510 0.053 0.000 1.924 82 c HN 0.683 nan 8.230 nan 0.000 0.509 83 Q N 1.746 121.602 119.800 0.094 0.000 2.050 83 Q HA -0.137 4.208 4.340 0.008 0.000 0.202 83 Q C 2.252 178.332 176.000 0.134 0.000 0.980 83 Q CA 2.477 58.360 55.803 0.133 0.000 0.840 83 Q CB -0.414 28.378 28.738 0.091 0.000 0.898 83 Q HN 0.632 nan 8.270 nan 0.000 0.424 84 S N -0.689 115.058 115.700 0.079 0.000 2.368 84 S HA -0.128 4.348 4.470 0.008 0.000 0.225 84 S C 2.003 176.635 174.600 0.055 0.000 1.030 84 S CA 1.216 59.445 58.200 0.048 0.000 0.999 84 S CB -0.533 62.686 63.200 0.031 0.000 0.844 84 S HN 0.254 nan 8.310 nan 0.000 0.459 85 V N 1.663 121.627 119.914 0.083 0.000 2.255 85 V HA -0.222 3.903 4.120 0.008 0.000 0.247 85 V C 2.004 178.205 176.094 0.178 0.000 1.051 85 V CA 1.871 64.237 62.300 0.109 0.000 1.018 85 V CB -0.840 31.050 31.823 0.112 0.000 0.641 85 V HN 0.742 nan 8.190 nan 0.000 0.445 86 W N 1.237 122.556 121.300 0.031 0.000 2.338 86 W HA -0.226 4.434 4.660 0.001 0.000 0.304 86 W C 2.091 178.635 176.519 0.041 0.000 1.212 86 W CA 1.997 59.345 57.345 0.006 0.000 1.264 86 W CB -0.220 29.200 29.460 -0.067 0.000 1.142 86 W HN 0.352 nan 8.180 nan 0.000 0.512 87 D N 0.647 120.907 120.400 -0.233 0.000 2.117 87 D HA -0.140 4.505 4.640 0.008 0.000 0.197 87 D C 2.391 178.516 176.300 -0.292 0.000 0.987 87 D CA 2.002 55.794 54.000 -0.346 0.000 0.829 87 D CB -0.827 39.900 40.800 -0.123 0.000 0.961 87 D HN 0.203 nan 8.370 nan 0.000 0.460 88 A N 0.303 123.041 122.820 -0.137 0.000 1.933 88 A HA -0.167 4.158 4.320 0.008 0.000 0.218 88 A C 2.051 179.603 177.584 -0.054 0.000 1.175 88 A CA 0.820 52.808 52.037 -0.083 0.000 0.628 88 A CB -0.794 18.192 19.000 -0.024 0.000 0.814 88 A HN 0.158 nan 8.150 nan 0.000 0.444 89 F N 0.536 120.361 119.950 -0.208 0.000 2.084 89 F HA -0.074 4.456 4.527 0.005 0.000 0.296 89 F C 2.200 177.876 175.800 -0.207 0.000 1.111 89 F CA 1.777 59.708 58.000 -0.115 0.000 1.224 89 F CB -0.427 38.489 39.000 -0.140 0.000 0.991 89 F HN 0.123 nan 8.300 nan 0.000 0.471 90 K N -0.238 119.878 120.400 -0.472 0.000 2.059 90 K HA -0.212 4.113 4.320 0.008 0.000 0.212 90 K C 2.264 178.523 176.600 -0.568 0.000 1.050 90 K CA 1.530 57.340 56.287 -0.796 0.000 0.927 90 K CB -1.042 30.830 32.500 -1.047 0.000 0.714 90 K HN 0.447 nan 8.250 nan 0.000 0.447 91 G N 0.335 108.923 108.800 -0.354 0.000 2.462 91 G HA2 -0.259 3.706 3.960 0.008 0.000 0.220 91 G HA3 -0.259 3.706 3.960 0.008 0.000 0.220 91 G C 1.482 176.260 174.900 -0.204 0.000 1.121 91 G CA 1.007 45.959 45.100 -0.248 0.000 0.758 91 G HN 0.418 nan 8.290 nan 0.000 0.559 92 A N 0.371 123.088 122.820 -0.172 0.000 2.015 92 A HA 0.209 4.534 4.320 0.008 0.000 0.219 92 A C 1.943 179.472 177.584 -0.093 0.000 1.163 92 A CA 1.660 53.533 52.037 -0.274 0.000 0.646 92 A CB -0.327 18.233 19.000 -0.733 0.000 0.806 92 A HN 0.920 nan 8.150 nan 0.000 0.448 93 F N -3.404 116.492 119.950 -0.090 0.000 2.876 93 F HA 0.490 5.026 4.527 0.015 0.000 0.344 93 F C 0.060 175.880 175.800 0.034 0.000 1.029 93 F CA -1.099 56.912 58.000 0.019 0.000 1.154 93 F CB 0.300 39.414 39.000 0.190 0.000 1.040 93 F HN -0.180 nan 8.300 nan 0.000 0.576 94 I N 2.531 122.699 120.570 -0.669 0.000 2.648 94 I HA 0.060 4.235 4.170 0.008 0.000 0.284 94 I C 1.113 177.124 176.117 -0.178 0.000 1.153 94 I CA 0.637 61.670 61.300 -0.445 0.000 1.426 94 I CB 0.541 38.240 38.000 -0.500 0.000 1.381 94 I HN 0.536 nan 8.210 nan 0.000 0.571 95 S N 2.889 118.535 115.700 -0.091 0.000 3.228 95 S HA -0.183 4.292 4.470 0.008 0.000 0.282 95 S C 0.234 174.844 174.600 0.017 0.000 1.286 95 S CA 0.980 59.135 58.200 -0.074 0.000 1.066 95 S CB -0.981 62.150 63.200 -0.115 0.000 1.277 95 S HN 0.693 nan 8.310 nan 0.000 0.661 96 K N 0.909 121.375 120.400 0.110 0.000 2.259 96 K HA 0.413 4.738 4.320 0.008 0.000 0.249 96 K C -0.171 176.620 176.600 0.318 0.000 0.942 96 K CA -0.876 55.556 56.287 0.241 0.000 0.816 96 K CB 0.866 33.457 32.500 0.152 0.000 1.155 96 K HN 0.234 nan 8.250 nan 0.000 0.428 97 H N 4.515 123.767 119.070 0.304 0.000 2.929 97 H HA 0.042 4.602 4.556 0.007 0.000 0.317 97 H C -1.830 173.557 175.328 0.098 0.000 1.031 97 H CA -1.398 54.772 56.048 0.202 0.000 1.466 97 H CB 1.159 30.930 29.762 0.015 0.000 1.482 97 H HN 0.360 nan 8.280 nan 0.000 0.561 98 P HA 0.007 nan 4.420 nan 0.000 0.245 98 P C 0.511 177.747 177.300 -0.107 0.000 1.212 98 P CA 0.316 63.379 63.100 -0.062 0.000 0.774 98 P CB -0.100 31.450 31.700 -0.251 0.000 0.999 99 c N -0.640 118.062 118.600 0.169 0.000 2.884 99 c HA 0.269 4.844 4.570 0.008 0.000 0.287 99 c C 1.052 175.161 174.090 0.033 0.000 1.310 99 c CA 0.121 56.476 56.329 0.043 0.000 1.725 99 c CB -1.492 41.045 42.510 0.046 0.000 2.060 99 c HN 0.169 nan 8.230 nan 0.000 0.618 100 D N 0.694 121.147 120.400 0.087 0.000 2.895 100 D HA 0.232 4.877 4.640 0.008 0.000 0.350 100 D C -0.079 176.254 176.300 0.055 0.000 1.389 100 D CA 0.024 54.040 54.000 0.028 0.000 0.812 100 D CB -0.055 40.738 40.800 -0.012 0.000 1.164 100 D HN 0.070 nan 8.370 nan 0.000 0.455 101 I N 1.286 121.894 120.570 0.064 0.000 2.440 101 I HA 0.346 4.521 4.170 0.008 0.000 0.294 101 I C 1.131 177.295 176.117 0.079 0.000 0.995 101 I CA -0.379 60.969 61.300 0.080 0.000 1.306 101 I CB 1.105 39.180 38.000 0.125 0.000 1.407 101 I HN 0.104 nan 8.210 nan 0.000 0.501 102 T N 0.610 115.206 114.554 0.071 0.000 2.907 102 T HA 0.416 4.771 4.350 0.008 0.000 0.290 102 T C 0.732 175.506 174.700 0.123 0.000 1.066 102 T CA -0.689 61.457 62.100 0.077 0.000 1.012 102 T CB 2.080 70.973 68.868 0.041 0.000 1.184 102 T HN 0.563 nan 8.240 nan 0.000 0.522 103 E N 0.217 120.486 120.200 0.116 0.000 2.153 103 E HA -0.155 4.200 4.350 0.008 0.000 0.194 103 E C 1.700 178.368 176.600 0.112 0.000 0.988 103 E CA 1.266 57.749 56.400 0.138 0.000 0.811 103 E CB -0.029 29.718 29.700 0.078 0.000 0.746 103 E HN 0.719 nan 8.360 nan 0.000 0.466 104 E N 0.923 121.158 120.200 0.059 0.000 2.153 104 E HA -0.174 4.181 4.350 0.008 0.000 0.194 104 E C 1.643 178.247 176.600 0.007 0.000 0.988 104 E CA 0.969 57.387 56.400 0.030 0.000 0.811 104 E CB -0.013 29.695 29.700 0.015 0.000 0.746 104 E HN 0.183 nan 8.360 nan 0.000 0.466 105 D N -0.311 120.073 120.400 -0.025 0.000 2.158 105 D HA -0.180 4.465 4.640 0.008 0.000 0.197 105 D C 1.124 177.303 176.300 -0.203 0.000 0.995 105 D CA 1.161 55.079 54.000 -0.137 0.000 0.846 105 D CB -0.124 40.546 40.800 -0.217 0.000 0.941 105 D HN 0.371 nan 8.370 nan 0.000 0.456 106 Y N 0.637 120.953 120.300 0.026 0.000 2.490 106 Y HA 0.008 4.582 4.550 0.039 0.000 0.281 106 Y C 2.250 178.125 175.900 -0.042 0.000 1.174 106 Y CA -0.139 57.956 58.100 -0.010 0.000 1.295 106 Y CB 0.357 38.807 38.460 -0.016 0.000 1.062 106 Y HN -0.160 nan 8.280 nan 0.000 0.522 107 Q N 0.183 120.028 119.800 0.074 0.000 2.079 107 Q HA -0.106 4.239 4.340 0.008 0.000 0.200 107 Q C -0.568 175.443 176.000 0.019 0.000 0.974 107 Q CA 1.286 57.111 55.803 0.037 0.000 0.840 107 Q CB -1.723 27.027 28.738 0.021 0.000 0.898 107 Q HN 0.387 nan 8.270 nan 0.000 0.430 108 P HA -0.162 nan 4.420 nan 0.000 0.215 108 P C 1.605 178.907 177.300 0.003 0.000 1.157 108 P CA 0.895 63.994 63.100 -0.003 0.000 0.874 108 P CB -0.115 31.572 31.700 -0.022 0.000 0.790 109 L N -1.867 119.365 121.223 0.015 0.000 2.056 109 L HA -0.117 4.228 4.340 0.008 0.000 0.207 109 L C 2.133 178.996 176.870 -0.011 0.000 1.078 109 L CA 1.989 56.832 54.840 0.005 0.000 0.749 109 L CB -1.125 40.933 42.059 -0.002 0.000 0.901 109 L HN -0.126 nan 8.230 nan 0.000 0.433 110 M N -0.313 119.283 119.600 -0.005 0.000 2.080 110 M HA -0.251 4.234 4.480 0.008 0.000 0.260 110 M C 2.308 178.599 176.300 -0.015 0.000 1.068 110 M CA 1.732 57.013 55.300 -0.031 0.000 1.109 110 M CB -1.212 31.371 32.600 -0.028 0.000 1.342 110 M HN 0.340 nan 8.290 nan 0.000 0.405 111 K N 0.542 120.942 120.400 -0.001 0.000 2.032 111 K HA -0.151 4.174 4.320 0.008 0.000 0.209 111 K C 2.009 178.615 176.600 0.011 0.000 1.048 111 K CA 1.288 57.579 56.287 0.007 0.000 0.927 111 K CB -0.166 32.340 32.500 0.009 0.000 0.712 111 K HN 0.269 nan 8.250 nan 0.000 0.441 112 L N -0.270 120.957 121.223 0.006 0.000 2.141 112 L HA -0.084 4.261 4.340 0.008 0.000 0.209 112 L C 2.185 179.050 176.870 -0.008 0.000 1.094 112 L CA 1.192 56.034 54.840 0.005 0.000 0.763 112 L CB -0.284 41.778 42.059 0.005 0.000 0.908 112 L HN 0.391 nan 8.230 nan 0.000 0.437 113 G N -1.269 107.521 108.800 -0.017 0.000 3.141 113 G HA2 -0.006 3.959 3.960 0.008 0.000 0.218 113 G HA3 -0.006 3.959 3.960 0.008 0.000 0.218 113 G C 0.502 175.389 174.900 -0.022 0.000 1.170 113 G CA -0.191 44.888 45.100 -0.035 0.000 0.769 113 G HN 0.153 nan 8.290 nan 0.000 0.546 114 T N 0.905 115.460 114.554 0.003 0.000 2.866 114 T HA 0.230 4.585 4.350 0.008 0.000 0.293 114 T C -0.082 174.639 174.700 0.035 0.000 1.005 114 T CA 0.723 62.835 62.100 0.020 0.000 1.162 114 T CB 0.752 69.639 68.868 0.032 0.000 0.968 114 T HN 0.493 nan 8.240 nan 0.000 0.530 115 Q N 2.316 122.137 119.800 0.034 0.000 2.295 115 Q HA 0.274 4.619 4.340 0.008 0.000 0.268 115 Q C -1.284 174.737 176.000 0.035 0.000 1.010 115 Q CA -0.698 55.131 55.803 0.043 0.000 0.856 115 Q CB 1.520 30.278 28.738 0.034 0.000 1.349 115 Q HN 0.586 nan 8.270 nan 0.000 0.412 116 T N 2.662 117.229 114.554 0.023 0.000 2.851 116 T HA 0.391 4.746 4.350 0.008 0.000 0.298 116 T C 0.015 174.690 174.700 -0.041 0.000 0.977 116 T CA -0.317 61.780 62.100 -0.005 0.000 1.126 116 T CB 0.569 69.431 68.868 -0.011 0.000 0.916 116 T HN 0.458 nan 8.240 nan 0.000 0.529 117 V N 1.497 121.379 119.914 -0.053 0.000 2.555 117 V HA 0.623 4.748 4.120 0.008 0.000 0.302 117 V C -2.865 173.139 176.094 -0.150 0.000 1.038 117 V CA -3.122 59.100 62.300 -0.129 0.000 0.887 117 V CB 1.151 32.984 31.823 0.016 0.000 0.991 117 V HN 0.517 nan 8.190 nan 0.000 0.434 118 P HA 0.158 nan 4.420 nan 0.000 0.260 118 P C 1.109 178.404 177.300 -0.008 0.000 1.207 118 P CA 0.014 63.061 63.100 -0.088 0.000 0.780 118 P CB 0.215 31.891 31.700 -0.040 0.000 0.789 119 c N 1.755 120.345 118.600 -0.016 0.000 2.419 119 c HA -0.084 4.491 4.570 0.008 0.000 0.281 119 c C 1.630 175.720 174.090 -0.001 0.000 1.336 119 c CA 0.686 56.995 56.329 -0.033 0.000 1.770 119 c CB -1.402 41.085 42.510 -0.038 0.000 1.929 119 c HN 0.538 nan 8.230 nan 0.000 0.509 120 N N 0.678 119.407 118.700 0.048 0.000 2.322 120 N HA 0.023 4.768 4.740 0.008 0.000 0.194 120 N C 0.629 176.225 175.510 0.142 0.000 1.126 120 N CA 0.222 53.316 53.050 0.075 0.000 0.845 120 N CB -0.498 38.033 38.487 0.074 0.000 0.976 120 N HN 0.655 nan 8.380 nan 0.000 0.475 121 K N 0.574 121.091 120.400 0.194 0.000 2.646 121 K HA 0.369 4.694 4.320 0.008 0.000 0.206 121 K C -0.280 176.520 176.600 0.332 0.000 1.069 121 K CA -0.261 56.202 56.287 0.293 0.000 1.067 121 K CB 0.925 33.679 32.500 0.424 0.000 0.807 121 K HN 0.095 nan 8.250 nan 0.000 0.482 122 I N 1.976 122.674 120.570 0.213 0.000 2.428 122 I HA 0.115 4.290 4.170 0.008 0.000 0.289 122 I C -0.570 175.673 176.117 0.211 0.000 1.019 122 I CA -0.842 60.571 61.300 0.188 0.000 1.351 122 I CB 0.852 38.794 38.000 -0.096 0.000 1.412 122 I HN -0.012 nan 8.210 nan 0.000 0.513 123 L N 8.221 129.631 121.223 0.312 0.000 2.319 123 L HA 0.524 4.869 4.340 0.008 0.000 0.281 123 L C -0.747 176.322 176.870 0.331 0.000 1.005 123 L CA -0.111 54.877 54.840 0.246 0.000 0.828 123 L CB 0.993 43.225 42.059 0.288 0.000 1.227 123 L HN 0.416 nan 8.230 nan 0.000 0.415 124 L N 4.804 126.128 121.223 0.168 0.000 2.431 124 L HA 0.639 4.984 4.340 0.008 0.000 0.260 124 L C -0.615 176.280 176.870 0.041 0.000 1.098 124 L CA -0.620 54.278 54.840 0.096 0.000 0.800 124 L CB 1.184 43.259 42.059 0.027 0.000 1.210 124 L HN 0.706 nan 8.230 nan 0.000 0.465 125 W N -0.308 120.928 121.300 -0.106 0.000 3.146 125 W HA 0.591 5.340 4.660 0.148 0.000 0.319 125 W C -1.704 174.720 176.519 -0.159 0.000 1.258 125 W CA -0.864 56.377 57.345 -0.174 0.000 1.189 125 W CB 1.454 30.853 29.460 -0.102 0.000 1.412 125 W HN 0.404 nan 8.180 nan 0.000 0.567 126 S N 1.566 117.375 115.700 0.182 0.000 2.733 126 S HA 0.564 5.039 4.470 0.008 0.000 0.294 126 S C 0.332 175.096 174.600 0.273 0.000 1.149 126 S CA -0.073 58.206 58.200 0.132 0.000 1.034 126 S CB 1.048 64.275 63.200 0.046 0.000 1.015 126 S HN 0.655 nan 8.310 nan 0.000 0.486 127 R N 1.395 122.116 120.500 0.368 0.000 2.248 127 R HA -0.224 4.121 4.340 0.008 0.000 0.154 127 R C 0.480 176.836 176.300 0.093 0.000 0.881 127 R CA 2.443 58.672 56.100 0.215 0.000 1.877 127 R CB -2.032 28.317 30.300 0.083 0.000 0.832 127 R HN 0.825 nan 8.270 nan 0.000 0.665 128 I N 1.047 121.648 120.570 0.053 0.000 2.204 128 I HA 0.180 4.355 4.170 0.008 0.000 0.285 128 I C 1.470 177.320 176.117 -0.445 0.000 1.112 128 I CA -0.065 61.153 61.300 -0.137 0.000 1.502 128 I CB 0.477 38.439 38.000 -0.062 0.000 1.499 128 I HN 0.279 nan 8.210 nan 0.000 0.661 129 K N 0.847 120.712 120.400 -0.891 0.000 2.148 129 K HA -0.139 4.186 4.320 0.008 0.000 0.204 129 K C 0.727 176.703 176.600 -1.039 0.000 1.050 129 K CA 1.303 56.593 56.287 -1.661 0.000 0.942 129 K CB -0.054 31.119 32.500 -2.212 0.000 0.724 129 K HN 0.334 nan 8.250 nan 0.000 0.446 130 D N 1.712 121.792 120.400 -0.533 0.000 2.104 130 D HA -0.173 4.472 4.640 0.008 0.000 0.194 130 D C 1.962 178.170 176.300 -0.152 0.000 0.994 130 D CA 0.958 54.802 54.000 -0.260 0.000 0.830 130 D CB -0.254 40.465 40.800 -0.135 0.000 0.959 130 D HN 0.156 nan 8.370 nan 0.000 0.452 131 L N 0.525 121.672 121.223 -0.127 0.000 2.017 131 L HA -0.188 4.157 4.340 0.008 0.000 0.208 131 L C 2.252 179.164 176.870 0.071 0.000 1.073 131 L CA 1.498 56.343 54.840 0.008 0.000 0.745 131 L CB -0.444 41.630 42.059 0.026 0.000 0.894 131 L HN -0.012 nan 8.230 nan 0.000 0.432 132 A N -0.714 122.064 122.820 -0.070 0.000 1.892 132 A HA -0.300 4.025 4.320 0.008 0.000 0.218 132 A C 1.900 179.602 177.584 0.197 0.000 1.188 132 A CA 2.063 54.130 52.037 0.050 0.000 0.631 132 A CB -1.085 17.791 19.000 -0.206 0.000 0.822 132 A HN 0.670 nan 8.150 nan 0.000 0.447 133 H N -1.209 117.849 119.070 -0.020 0.000 2.363 133 H HA -0.081 4.459 4.556 -0.027 0.000 0.301 133 H C 2.426 177.787 175.328 0.054 0.000 1.074 133 H CA 1.147 57.206 56.048 0.017 0.000 1.354 133 H CB -0.014 29.725 29.762 -0.038 0.000 1.397 133 H HN 0.613 nan 8.280 nan 0.000 0.516 134 Q N 0.238 120.146 119.800 0.181 0.000 2.135 134 Q HA -0.178 4.167 4.340 0.008 0.000 0.204 134 Q C 1.990 178.082 176.000 0.154 0.000 0.981 134 Q CA 1.584 57.466 55.803 0.131 0.000 0.856 134 Q CB -0.147 28.653 28.738 0.104 0.000 0.902 134 Q HN 0.467 nan 8.270 nan 0.000 0.425 135 F N 1.410 121.412 119.950 0.086 0.000 2.075 135 F HA -0.235 4.291 4.527 -0.001 0.000 0.297 135 F C 2.523 178.354 175.800 0.051 0.000 1.113 135 F CA 1.729 59.783 58.000 0.090 0.000 1.218 135 F CB -0.324 38.819 39.000 0.239 0.000 0.984 135 F HN 0.083 nan 8.300 nan 0.000 0.472 136 T N -1.817 112.642 114.554 -0.158 0.000 2.962 136 T HA -0.167 4.188 4.350 0.008 0.000 0.270 136 T C 1.580 176.130 174.700 -0.251 0.000 1.088 136 T CA 1.343 63.227 62.100 -0.360 0.000 1.127 136 T CB -0.562 68.241 68.868 -0.108 0.000 0.883 136 T HN 0.507 nan 8.240 nan 0.000 0.493 137 Q N 0.445 120.179 119.800 -0.111 0.000 2.297 137 Q HA 0.046 4.391 4.340 0.008 0.000 0.204 137 Q C 2.387 178.318 176.000 -0.114 0.000 0.962 137 Q CA 0.726 56.483 55.803 -0.077 0.000 0.879 137 Q CB -0.296 28.437 28.738 -0.008 0.000 0.947 137 Q HN 0.455 nan 8.270 nan 0.000 0.462 138 V N 1.383 121.197 119.914 -0.167 0.000 2.261 138 V HA -0.255 3.870 4.120 0.008 0.000 0.246 138 V C 1.708 177.713 176.094 -0.148 0.000 1.047 138 V CA 2.262 64.474 62.300 -0.148 0.000 1.015 138 V CB -0.291 31.435 31.823 -0.163 0.000 0.642 138 V HN 0.585 nan 8.190 nan 0.000 0.446 139 Q N -1.548 118.127 119.800 -0.209 0.000 1.950 139 Q HA 0.263 4.608 4.340 0.008 0.000 0.207 139 Q C 0.014 175.890 176.000 -0.207 0.000 0.813 139 Q CA -0.417 55.287 55.803 -0.166 0.000 0.989 139 Q CB 0.319 28.980 28.738 -0.129 0.000 1.241 139 Q HN 0.508 nan 8.270 nan 0.000 0.418 140 R N 0.820 121.141 120.500 -0.298 0.000 3.336 140 R HA -0.180 4.165 4.340 0.008 0.000 0.260 140 R C -0.088 175.936 176.300 -0.461 0.000 1.032 140 R CA 1.006 56.858 56.100 -0.414 0.000 0.693 140 R CB -1.912 28.232 30.300 -0.261 0.000 1.134 140 R HN 0.375 nan 8.270 nan 0.000 0.433 141 D N -0.080 120.046 120.400 -0.457 0.000 2.178 141 D HA -0.044 4.601 4.640 0.008 0.000 0.202 141 D C 0.882 177.042 176.300 -0.235 0.000 0.974 141 D CA 1.513 55.343 54.000 -0.284 0.000 0.841 141 D CB 0.191 40.837 40.800 -0.258 0.000 0.953 141 D HN 0.413 nan 8.370 nan 0.000 0.478 142 M N -1.416 117.944 119.600 -0.400 0.000 2.744 142 M HA 0.405 4.890 4.480 0.008 0.000 0.283 142 M C -1.374 174.568 176.300 -0.596 0.000 1.275 142 M CA -0.742 54.406 55.300 -0.253 0.000 0.796 142 M CB 2.550 35.235 32.600 0.140 0.000 1.739 142 M HN -0.351 nan 8.290 nan 0.000 0.454 143 F N 0.112 120.199 119.950 0.228 0.000 2.539 143 F HA 0.505 5.028 4.527 -0.007 0.000 0.318 143 F C 0.433 176.487 175.800 0.424 0.000 1.135 143 F CA -0.726 57.444 58.000 0.284 0.000 0.915 143 F CB 1.978 41.150 39.000 0.288 0.000 1.176 143 F HN 0.512 nan 8.300 nan 0.000 0.440 144 T N -0.309 114.554 114.554 0.514 0.000 2.897 144 T HA 0.299 4.654 4.350 0.008 0.000 0.278 144 T C 0.861 175.677 174.700 0.193 0.000 0.981 144 T CA -0.720 61.692 62.100 0.520 0.000 0.973 144 T CB 1.150 70.384 68.868 0.610 0.000 1.092 144 T HN 0.538 nan 8.240 nan 0.000 0.543 145 L N 0.450 121.565 121.223 -0.179 0.000 2.127 145 L HA 0.055 4.400 4.340 0.008 0.000 0.211 145 L C 2.076 178.900 176.870 -0.075 0.000 1.089 145 L CA 1.853 56.279 54.840 -0.690 0.000 0.757 145 L CB -1.261 40.526 42.059 -0.453 0.000 0.899 145 L HN 0.762 nan 8.230 nan 0.000 0.434 146 E N -0.511 119.817 120.200 0.212 0.000 2.482 146 E HA -0.071 4.284 4.350 0.008 0.000 0.196 146 E C 1.287 178.021 176.600 0.223 0.000 1.047 146 E CA 0.560 57.110 56.400 0.250 0.000 0.869 146 E CB -0.175 29.649 29.700 0.207 0.000 0.836 146 E HN 0.523 nan 8.360 nan 0.000 0.520 147 D N 0.087 120.613 120.400 0.210 0.000 2.350 147 D HA -0.022 4.623 4.640 0.008 0.000 0.213 147 D C 0.526 176.968 176.300 0.237 0.000 1.031 147 D CA 0.461 54.628 54.000 0.278 0.000 0.861 147 D CB 0.181 41.203 40.800 0.370 0.000 0.926 147 D HN 0.213 nan 8.370 nan 0.000 0.520 148 T N -1.348 113.259 114.554 0.088 0.000 2.918 148 T HA 0.191 4.546 4.350 0.008 0.000 0.283 148 T C 1.340 175.802 174.700 -0.397 0.000 1.001 148 T CA -0.811 61.252 62.100 -0.063 0.000 1.041 148 T CB 2.032 70.859 68.868 -0.069 0.000 1.028 148 T HN -0.186 nan 8.240 nan 0.000 0.511 149 L N 1.803 122.548 121.223 -0.797 0.000 1.990 149 L HA -0.025 4.320 4.340 0.008 0.000 0.213 149 L C 2.281 178.925 176.870 -0.376 0.000 1.072 149 L CA 1.717 55.887 54.840 -1.117 0.000 0.755 149 L CB -1.152 40.495 42.059 -0.686 0.000 0.889 149 L HN 0.840 nan 8.230 nan 0.000 0.432 150 L N -0.878 120.234 121.223 -0.185 0.000 2.056 150 L HA -0.089 4.256 4.340 0.008 0.000 0.207 150 L C 2.547 179.484 176.870 0.113 0.000 1.078 150 L CA 1.192 56.023 54.840 -0.015 0.000 0.749 150 L CB -1.396 40.635 42.059 -0.046 0.000 0.901 150 L HN 0.483 nan 8.230 nan 0.000 0.433 151 G N -1.116 107.743 108.800 0.099 0.000 2.422 151 G HA2 -0.337 3.628 3.960 0.008 0.000 0.218 151 G HA3 -0.337 3.628 3.960 0.008 0.000 0.218 151 G C 1.515 176.624 174.900 0.349 0.000 1.146 151 G CA 0.619 45.909 45.100 0.316 0.000 0.769 151 G HN 0.337 nan 8.290 nan 0.000 0.547 152 Y N 0.994 121.332 120.300 0.064 0.000 2.181 152 Y HA -0.050 4.498 4.550 -0.003 0.000 0.288 152 Y C 2.624 178.575 175.900 0.084 0.000 1.146 152 Y CA 1.267 59.413 58.100 0.078 0.000 1.164 152 Y CB -0.102 38.367 38.460 0.015 0.000 0.982 152 Y HN 0.094 nan 8.280 nan 0.000 0.515 153 L N -0.652 120.652 121.223 0.135 0.000 2.042 153 L HA -0.241 4.104 4.340 0.008 0.000 0.210 153 L C 2.513 179.374 176.870 -0.014 0.000 1.076 153 L CA 1.466 56.332 54.840 0.044 0.000 0.749 153 L CB -0.777 41.346 42.059 0.105 0.000 0.893 153 L HN 0.348 nan 8.230 nan 0.000 0.432 154 A N -1.791 121.060 122.820 0.051 0.000 2.195 154 A HA -0.036 4.289 4.320 0.008 0.000 0.210 154 A C 0.590 178.474 177.584 0.501 0.000 1.165 154 A CA -0.197 51.894 52.037 0.090 0.000 0.806 154 A CB -0.242 18.471 19.000 -0.478 0.000 0.847 154 A HN 0.247 nan 8.150 nan 0.000 0.482 155 D N 1.378 122.058 120.400 0.467 0.000 2.531 155 D HA 0.092 4.737 4.640 0.008 0.000 0.239 155 D C -0.055 176.433 176.300 0.313 0.000 1.144 155 D CA 1.044 55.323 54.000 0.465 0.000 0.869 155 D CB 0.111 41.071 40.800 0.267 0.000 1.160 155 D HN 0.271 nan 8.370 nan 0.000 0.484 156 D N 1.250 121.836 120.400 0.311 0.000 3.046 156 D HA -0.204 4.441 4.640 0.008 0.000 0.210 156 D C -0.091 176.357 176.300 0.246 0.000 1.124 156 D CA 0.638 54.764 54.000 0.211 0.000 0.986 156 D CB -1.163 39.715 40.800 0.130 0.000 1.118 156 D HN 0.405 nan 8.370 nan 0.000 0.416 157 L N 0.249 121.701 121.223 0.382 0.000 2.344 157 L HA 0.492 4.837 4.340 0.008 0.000 0.272 157 L C 0.777 177.894 176.870 0.412 0.000 1.035 157 L CA -0.226 54.870 54.840 0.427 0.000 0.807 157 L CB 1.841 44.236 42.059 0.559 0.000 1.237 157 L HN -0.223 nan 8.230 nan 0.000 0.442 158 T N 0.649 115.334 114.554 0.219 0.000 2.856 158 T HA 0.638 4.993 4.350 0.008 0.000 0.283 158 T C -1.240 173.338 174.700 -0.203 0.000 1.008 158 T CA -0.405 61.645 62.100 -0.084 0.000 0.997 158 T CB 1.284 70.096 68.868 -0.093 0.000 0.992 158 T HN 0.626 nan 8.240 nan 0.000 0.454 159 W N 1.087 122.021 121.300 -0.610 0.000 3.248 159 W HA 0.662 5.309 4.660 -0.022 0.000 0.311 159 W C -1.332 174.779 176.519 -0.679 0.000 1.258 159 W CA -1.285 55.495 57.345 -0.942 0.000 1.191 159 W CB 0.172 28.561 29.460 -1.786 0.000 1.389 159 W HN 0.984 nan 8.180 nan 0.000 0.561 160 c N 1.082 119.479 118.600 -0.339 0.000 3.292 160 c HA 0.998 5.573 4.570 0.008 0.000 0.338 160 c C 0.323 174.570 174.090 0.261 0.000 1.323 160 c CA 0.041 56.297 56.329 -0.120 0.000 1.232 160 c CB 1.390 43.776 42.510 -0.207 0.000 1.517 160 c HN 1.550 nan 8.230 nan 0.000 0.470 161 G N 0.013 109.067 108.800 0.423 0.000 3.122 161 G HA2 0.807 4.772 3.960 0.008 0.000 0.180 161 G HA3 0.807 4.772 3.960 0.008 0.000 0.180 161 G C -1.364 173.637 174.900 0.169 0.000 1.279 161 G CA -0.510 44.758 45.100 0.280 0.000 0.987 161 G HN 0.956 nan 8.290 nan 0.000 0.589 162 E N -1.172 119.103 120.200 0.125 0.000 2.331 162 E HA 0.321 4.676 4.350 0.008 0.000 0.275 162 E C -1.645 175.033 176.600 0.131 0.000 0.895 162 E CA -0.717 55.753 56.400 0.116 0.000 0.753 162 E CB 2.840 32.591 29.700 0.086 0.000 1.216 162 E HN 0.278 nan 8.360 nan 0.000 0.434 163 F N 2.952 122.907 119.950 0.009 0.000 2.578 163 F HA 0.037 4.568 4.527 0.007 0.000 0.376 163 F C 0.615 176.440 175.800 0.042 0.000 1.085 163 F CA 0.388 58.422 58.000 0.056 0.000 1.260 163 F CB 0.226 39.306 39.000 0.134 0.000 1.095 163 F HN 0.558 nan 8.300 nan 0.000 0.573 164 D N 2.618 122.624 120.400 -0.657 0.000 3.012 164 D HA -0.233 4.412 4.640 0.008 0.000 0.222 164 D C -0.160 175.999 176.300 -0.236 0.000 1.167 164 D CA 1.491 55.141 54.000 -0.583 0.000 0.854 164 D CB -1.268 39.086 40.800 -0.744 0.000 1.107 164 D HN 0.620 nan 8.370 nan 0.000 0.421 165 T N -1.804 112.668 114.554 -0.137 0.000 2.896 165 T HA 0.498 4.853 4.350 0.008 0.000 0.297 165 T C 0.732 175.395 174.700 -0.061 0.000 1.108 165 T CA 0.100 62.155 62.100 -0.074 0.000 1.004 165 T CB 1.429 70.281 68.868 -0.027 0.000 1.159 165 T HN -0.114 nan 8.240 nan 0.000 0.499 166 S N 1.487 117.159 115.700 -0.047 0.000 2.660 166 S HA 0.313 4.788 4.470 0.008 0.000 0.227 166 S C 0.310 174.903 174.600 -0.012 0.000 0.948 166 S CA -0.399 57.772 58.200 -0.049 0.000 0.948 166 S CB -0.405 62.765 63.200 -0.049 0.000 0.779 166 S HN 0.520 nan 8.310 nan 0.000 0.487 167 K N 1.396 121.806 120.400 0.017 0.000 2.218 167 K HA 0.407 4.732 4.320 0.008 0.000 0.276 167 K C -0.195 176.446 176.600 0.069 0.000 1.022 167 K CA -0.404 55.919 56.287 0.061 0.000 0.946 167 K CB 0.876 33.419 32.500 0.072 0.000 1.000 167 K HN 0.281 nan 8.250 nan 0.000 0.468 168 I N 2.404 123.028 120.570 0.090 0.000 2.634 168 I HA -0.058 4.117 4.170 0.008 0.000 0.284 168 I C 0.508 176.565 176.117 -0.099 0.000 1.124 168 I CA -0.192 61.116 61.300 0.014 0.000 1.417 168 I CB 0.481 38.425 38.000 -0.094 0.000 1.396 168 I HN 0.542 nan 8.210 nan 0.000 0.571 169 N N 5.772 124.409 118.700 -0.105 0.000 2.500 169 N HA 0.125 4.870 4.740 0.008 0.000 0.236 169 N C -0.109 175.314 175.510 -0.146 0.000 1.022 169 N CA -0.004 53.019 53.050 -0.044 0.000 0.935 169 N CB 0.369 38.901 38.487 0.074 0.000 1.147 169 N HN 0.367 nan 8.380 nan 0.000 0.512 170 Y N 0.982 121.335 120.300 0.090 0.000 2.466 170 Y HA 0.117 4.672 4.550 0.009 0.000 0.272 170 Y C 1.731 177.664 175.900 0.055 0.000 1.169 170 Y CA 0.072 58.214 58.100 0.070 0.000 1.285 170 Y CB 0.632 39.133 38.460 0.069 0.000 1.078 170 Y HN 0.459 nan 8.280 nan 0.000 0.523 171 Q N -0.071 119.827 119.800 0.164 0.000 2.226 171 Q HA 0.136 4.481 4.340 0.008 0.000 0.199 171 Q C 0.638 176.695 176.000 0.096 0.000 0.945 171 Q CA 0.898 56.767 55.803 0.109 0.000 0.861 171 Q CB 0.388 29.165 28.738 0.065 0.000 0.953 171 Q HN 0.371 nan 8.270 nan 0.000 0.490 172 S N -1.517 114.257 115.700 0.124 0.000 2.567 172 S HA 0.619 5.094 4.470 0.008 0.000 0.270 172 S C -0.930 173.807 174.600 0.228 0.000 1.152 172 S CA -0.987 57.312 58.200 0.165 0.000 0.835 172 S CB 1.475 64.790 63.200 0.191 0.000 1.115 172 S HN 0.166 nan 8.310 nan 0.000 0.459 173 c N 1.354 120.026 118.600 0.121 0.000 2.994 173 c HA 0.762 5.337 4.570 0.008 0.000 0.304 173 c C -2.748 171.221 174.090 -0.202 0.000 1.273 173 c CA -1.390 54.873 56.329 -0.110 0.000 1.537 173 c CB 1.639 44.018 42.510 -0.218 0.000 2.001 173 c HN 0.768 nan 8.230 nan 0.000 0.471 174 P HA 0.075 nan 4.420 nan 0.000 0.264 174 P C -0.900 176.301 177.300 -0.164 0.000 1.193 174 P CA 0.544 63.352 63.100 -0.485 0.000 0.763 174 P CB 0.290 31.542 31.700 -0.747 0.000 0.810 175 D N 2.164 122.550 120.400 -0.024 0.000 2.351 175 D HA 0.021 4.667 4.640 0.008 0.000 0.251 175 D C 0.800 177.137 176.300 0.062 0.000 1.137 175 D CA -0.251 53.774 54.000 0.040 0.000 0.879 175 D CB 0.376 41.220 40.800 0.074 0.000 1.181 175 D HN 0.357 nan 8.370 nan 0.000 0.448 176 W N 4.710 125.967 121.300 -0.071 0.000 2.318 176 W HA -0.201 4.480 4.660 0.035 0.000 0.313 176 W C 1.850 178.346 176.519 -0.039 0.000 1.221 176 W CA 1.267 58.575 57.345 -0.062 0.000 1.266 176 W CB 0.085 29.515 29.460 -0.051 0.000 1.150 176 W HN 0.452 nan 8.180 nan 0.000 0.496 177 R N -0.073 120.507 120.500 0.134 0.000 2.051 177 R HA -0.086 4.259 4.340 0.008 0.000 0.225 177 R C 2.348 178.590 176.300 -0.097 0.000 1.155 177 R CA 1.841 57.912 56.100 -0.049 0.000 0.945 177 R CB -0.424 29.954 30.300 0.130 0.000 0.840 177 R HN 0.150 nan 8.270 nan 0.000 0.432 178 K N -0.140 120.257 120.400 -0.006 0.000 2.155 178 K HA -0.055 4.270 4.320 0.008 0.000 0.203 178 K C 1.033 177.639 176.600 0.011 0.000 1.052 178 K CA 1.058 57.349 56.287 0.008 0.000 0.948 178 K CB 0.142 32.671 32.500 0.048 0.000 0.728 178 K HN 0.220 nan 8.250 nan 0.000 0.448 179 D N -0.144 120.257 120.400 0.002 0.000 3.012 179 D HA 0.061 4.706 4.640 0.008 0.000 0.284 179 D C 0.805 177.069 176.300 -0.060 0.000 1.259 179 D CA 0.745 54.770 54.000 0.041 0.000 1.036 179 D CB 0.395 41.250 40.800 0.091 0.000 1.167 179 D HN 0.287 nan 8.370 nan 0.000 0.429 180 c N -0.350 118.156 118.600 -0.157 0.000 3.283 180 c HA 0.524 5.100 4.570 0.008 0.000 0.359 180 c C 1.320 175.257 174.090 -0.255 0.000 1.160 180 c CA -0.426 55.779 56.329 -0.205 0.000 1.232 180 c CB 1.079 43.493 42.510 -0.160 0.000 1.571 180 c HN 0.265 nan 8.230 nan 0.000 0.522 181 S N 0.467 115.968 115.700 -0.332 0.000 2.470 181 S HA -0.015 4.460 4.470 0.008 0.000 0.225 181 S C 0.516 175.129 174.600 0.022 0.000 1.006 181 S CA 0.721 58.755 58.200 -0.276 0.000 0.934 181 S CB -0.535 62.380 63.200 -0.474 0.000 0.778 181 S HN 0.812 nan 8.310 nan 0.000 0.517 182 N N 4.108 122.789 118.700 -0.031 0.000 3.091 182 N HA 0.168 4.913 4.740 0.008 0.000 0.301 182 N C -0.349 175.165 175.510 0.007 0.000 1.325 182 N CA -0.095 52.968 53.050 0.020 0.000 1.143 182 N CB -0.445 38.044 38.487 0.004 0.000 1.450 182 N HN 0.727 nan 8.380 nan 0.000 0.542 183 N N -1.157 117.541 118.700 -0.004 0.000 2.476 183 N HA 0.332 5.077 4.740 0.008 0.000 0.276 183 N C -2.220 173.275 175.510 -0.025 0.000 1.204 183 N CA -1.425 51.577 53.050 -0.080 0.000 0.974 183 N CB 1.656 40.032 38.487 -0.185 0.000 1.204 183 N HN -0.223 nan 8.380 nan 0.000 0.543 184 P HA -0.090 nan 4.420 nan 0.000 0.216 184 P C 1.584 178.824 177.300 -0.100 0.000 1.150 184 P CA 0.776 63.895 63.100 0.033 0.000 0.837 184 P CB 0.270 31.856 31.700 -0.191 0.000 0.786 185 V N -0.610 118.956 119.914 -0.580 0.000 2.346 185 V HA -0.169 3.956 4.120 0.008 0.000 0.244 185 V C 2.326 178.417 176.094 -0.006 0.000 1.037 185 V CA 2.201 64.093 62.300 -0.680 0.000 1.029 185 V CB -1.353 29.985 31.823 -0.809 0.000 0.663 185 V HN 0.121 nan 8.190 nan 0.000 0.454 186 S N 0.024 115.753 115.700 0.048 0.000 2.382 186 S HA -0.162 4.313 4.470 0.008 0.000 0.228 186 S C 1.968 176.681 174.600 0.188 0.000 1.027 186 S CA 1.487 59.791 58.200 0.173 0.000 0.991 186 S CB -0.188 63.163 63.200 0.253 0.000 0.823 186 S HN 0.375 nan 8.310 nan 0.000 0.469 187 V N 1.208 121.229 119.914 0.179 0.000 2.453 187 V HA -0.097 4.028 4.120 0.008 0.000 0.247 187 V C 1.817 177.954 176.094 0.072 0.000 1.048 187 V CA 1.494 63.908 62.300 0.189 0.000 1.049 187 V CB -0.739 31.255 31.823 0.285 0.000 0.672 187 V HN 0.508 nan 8.190 nan 0.000 0.457 188 F N 0.168 119.988 119.950 -0.217 0.000 2.069 188 F HA -0.243 4.279 4.527 -0.009 0.000 0.298 188 F C 2.026 177.556 175.800 -0.448 0.000 1.113 188 F CA 1.941 59.497 58.000 -0.740 0.000 1.214 188 F CB -0.422 38.150 39.000 -0.713 0.000 0.978 188 F HN 0.164 nan 8.300 nan 0.000 0.474 189 W N 0.886 122.168 121.300 -0.029 0.000 2.388 189 W HA -0.090 4.477 4.660 -0.155 0.000 0.294 189 W C 2.654 179.052 176.519 -0.203 0.000 1.212 189 W CA 1.270 58.543 57.345 -0.120 0.000 1.271 189 W CB -0.385 29.099 29.460 0.039 0.000 1.126 189 W HN -0.032 nan 8.180 nan 0.000 0.535 190 K N -0.083 120.362 120.400 0.076 0.000 2.057 190 K HA -0.152 4.173 4.320 0.008 0.000 0.207 190 K C 1.802 178.371 176.600 -0.052 0.000 1.049 190 K CA 1.997 58.300 56.287 0.027 0.000 0.931 190 K CB -0.365 32.168 32.500 0.056 0.000 0.714 190 K HN -0.038 nan 8.250 nan 0.000 0.440 191 T N 1.063 115.528 114.554 -0.148 0.000 2.701 191 T HA -0.124 4.231 4.350 0.008 0.000 0.263 191 T C 1.883 176.444 174.700 -0.231 0.000 1.040 191 T CA 1.690 63.686 62.100 -0.173 0.000 1.147 191 T CB -0.315 68.430 68.868 -0.206 0.000 0.865 191 T HN 0.294 nan 8.240 nan 0.000 0.426 192 V N 0.296 119.940 119.914 -0.449 0.000 2.427 192 V HA -0.082 4.043 4.120 0.008 0.000 0.248 192 V C 2.350 178.379 176.094 -0.109 0.000 1.051 192 V CA 1.802 63.867 62.300 -0.390 0.000 1.048 192 V CB -1.131 30.244 31.823 -0.747 0.000 0.666 192 V HN 0.317 nan 8.190 nan 0.000 0.456 193 S N 0.208 115.889 115.700 -0.032 0.000 2.383 193 S HA -0.097 4.378 4.470 0.008 0.000 0.227 193 S C 2.043 176.705 174.600 0.103 0.000 1.026 193 S CA 1.700 59.955 58.200 0.092 0.000 0.981 193 S CB -0.456 62.788 63.200 0.073 0.000 0.818 193 S HN 0.729 nan 8.310 nan 0.000 0.472 194 R N 1.421 121.943 120.500 0.037 0.000 2.073 194 R HA -0.027 4.318 4.340 0.008 0.000 0.234 194 R C 2.378 178.705 176.300 0.045 0.000 1.134 194 R CA 1.300 57.420 56.100 0.033 0.000 0.952 194 R CB -0.125 30.181 30.300 0.010 0.000 0.850 194 R HN 0.273 nan 8.270 nan 0.000 0.433 195 R N -0.662 119.860 120.500 0.037 0.000 2.081 195 R HA -0.163 4.182 4.340 0.008 0.000 0.235 195 R C 2.246 178.614 176.300 0.113 0.000 1.131 195 R CA 1.630 57.759 56.100 0.049 0.000 0.960 195 R CB -0.531 29.778 30.300 0.016 0.000 0.856 195 R HN 0.236 nan 8.270 nan 0.000 0.436 196 F N 1.539 121.479 119.950 -0.017 0.000 2.102 196 F HA -0.123 4.475 4.527 0.119 0.000 0.298 196 F C 2.340 178.155 175.800 0.024 0.000 1.105 196 F CA 1.237 59.245 58.000 0.014 0.000 1.239 196 F CB -0.496 38.526 39.000 0.037 0.000 0.991 196 F HN -0.014 nan 8.300 nan 0.000 0.474 197 A N -0.102 122.755 122.820 0.062 0.000 1.933 197 A HA -0.209 4.116 4.320 0.008 0.000 0.218 197 A C 2.077 179.618 177.584 -0.071 0.000 1.175 197 A CA 1.863 53.876 52.037 -0.039 0.000 0.628 197 A CB -0.856 18.160 19.000 0.026 0.000 0.814 197 A HN 0.554 nan 8.150 nan 0.000 0.444 198 E N -0.428 119.751 120.200 -0.034 0.000 2.274 198 E HA 0.021 4.376 4.350 0.008 0.000 0.194 198 E C 1.927 178.493 176.600 -0.056 0.000 0.996 198 E CA 0.612 56.992 56.400 -0.034 0.000 0.840 198 E CB -0.169 29.524 29.700 -0.012 0.000 0.772 198 E HN 0.633 nan 8.360 nan 0.000 0.491 199 A N 1.215 123.981 122.820 -0.090 0.000 2.169 199 A HA 0.286 4.611 4.320 0.008 0.000 0.212 199 A C 1.254 178.757 177.584 -0.135 0.000 1.153 199 A CA 0.329 52.305 52.037 -0.101 0.000 0.756 199 A CB 0.018 18.961 19.000 -0.095 0.000 0.813 199 A HN 0.209 nan 8.150 nan 0.000 0.471 200 A N -0.513 122.205 122.820 -0.171 0.000 2.386 200 A HA 0.487 4.812 4.320 0.008 0.000 0.248 200 A C 0.477 178.012 177.584 -0.083 0.000 1.082 200 A CA 0.292 52.237 52.037 -0.153 0.000 0.789 200 A CB -0.409 18.491 19.000 -0.167 0.000 1.025 200 A HN 1.388 nan 8.150 nan 0.000 0.490 201 c N 0.024 118.589 118.600 -0.058 0.000 3.323 201 c HA 0.870 5.445 4.570 0.008 0.000 0.324 201 c C 0.021 174.097 174.090 -0.025 0.000 1.428 201 c CA -0.022 56.286 56.329 -0.035 0.000 1.368 201 c CB 0.758 43.254 42.510 -0.023 0.000 1.731 201 c HN 1.064 nan 8.230 nan 0.000 0.455 202 D N 0.126 120.515 120.400 -0.018 0.000 3.955 202 D HA -0.203 4.442 4.640 0.008 0.000 0.142 202 D C -0.270 176.009 176.300 -0.034 0.000 0.877 202 D CA 1.655 55.648 54.000 -0.011 0.000 1.100 202 D CB -1.435 39.373 40.800 0.012 0.000 0.533 202 D HN 0.950 nan 8.370 nan 0.000 0.546 203 V N 1.226 121.119 119.914 -0.035 0.000 2.407 203 V HA 0.501 4.626 4.120 0.008 0.000 0.278 203 V C 0.345 176.345 176.094 -0.158 0.000 1.037 203 V CA -0.605 61.621 62.300 -0.124 0.000 0.900 203 V CB 1.574 33.315 31.823 -0.136 0.000 0.983 203 V HN 0.320 nan 8.190 nan 0.000 0.459 204 V N 4.829 124.608 119.914 -0.224 0.000 2.513 204 V HA 0.478 4.603 4.120 0.008 0.000 0.299 204 V C -0.519 175.367 176.094 -0.347 0.000 1.035 204 V CA -0.725 61.475 62.300 -0.166 0.000 0.889 204 V CB 1.642 33.413 31.823 -0.088 0.000 0.988 204 V HN 0.921 nan 8.190 nan 0.000 0.440 205 H N 1.823 120.764 119.070 -0.214 0.000 2.533 205 H HA 0.772 5.330 4.556 0.003 0.000 0.343 205 H C -0.566 174.527 175.328 -0.393 0.000 1.160 205 H CA -0.515 55.259 56.048 -0.456 0.000 1.218 205 H CB 2.026 31.299 29.762 -0.815 0.000 1.566 205 H HN 0.474 nan 8.280 nan 0.000 0.522 206 V N 3.886 123.575 119.914 -0.374 0.000 2.686 206 V HA 0.342 4.467 4.120 0.008 0.000 0.306 206 V C -0.991 174.914 176.094 -0.315 0.000 1.065 206 V CA -0.704 61.378 62.300 -0.364 0.000 0.894 206 V CB 1.451 32.914 31.823 -0.599 0.000 1.004 206 V HN 0.731 nan 8.190 nan 0.000 0.424 207 M N 7.180 126.679 119.600 -0.168 0.000 2.144 207 M HA 0.533 5.018 4.480 0.008 0.000 0.356 207 M C -1.029 175.249 176.300 -0.037 0.000 1.217 207 M CA -0.124 55.159 55.300 -0.029 0.000 1.087 207 M CB 1.223 33.857 32.600 0.057 0.000 1.609 207 M HN 0.454 nan 8.290 nan 0.000 0.467 208 L N 1.583 122.798 121.223 -0.013 0.000 2.354 208 L HA 0.447 4.792 4.340 0.008 0.000 0.269 208 L C -0.393 176.489 176.870 0.021 0.000 1.005 208 L CA -0.971 53.872 54.840 0.005 0.000 0.819 208 L CB 2.043 44.121 42.059 0.032 0.000 1.311 208 L HN 0.516 nan 8.230 nan 0.000 0.423 209 D N 1.170 121.586 120.400 0.027 0.000 2.393 209 D HA 0.168 4.813 4.640 0.008 0.000 0.232 209 D C 1.005 177.297 176.300 -0.013 0.000 1.192 209 D CA -0.111 53.894 54.000 0.007 0.000 0.882 209 D CB 1.715 42.523 40.800 0.013 0.000 1.038 209 D HN 0.665 nan 8.370 nan 0.000 0.499 210 G N 2.052 110.825 108.800 -0.046 0.000 2.679 210 G HA2 -0.171 3.794 3.960 0.008 0.000 0.212 210 G HA3 -0.171 3.794 3.960 0.008 0.000 0.212 210 G C 1.276 176.106 174.900 -0.117 0.000 1.137 210 G CA 0.708 45.739 45.100 -0.115 0.000 0.787 210 G HN 0.501 nan 8.290 nan 0.000 0.534 211 S N -0.715 114.946 115.700 -0.064 0.000 2.558 211 S HA 0.280 4.755 4.470 0.008 0.000 0.217 211 S C 1.070 175.653 174.600 -0.028 0.000 0.975 211 S CA -0.498 57.675 58.200 -0.045 0.000 0.912 211 S CB 0.337 63.524 63.200 -0.022 0.000 0.776 211 S HN 0.290 nan 8.310 nan 0.000 0.526 212 R N 0.946 121.433 120.500 -0.022 0.000 2.528 212 R HA 0.430 4.776 4.340 0.008 0.000 0.271 212 R C 0.748 177.042 176.300 -0.012 0.000 1.056 212 R CA -0.014 56.078 56.100 -0.012 0.000 1.117 212 R CB 0.650 30.947 30.300 -0.006 0.000 1.085 212 R HN 0.180 nan 8.270 nan 0.000 0.530 213 S N 1.000 116.695 115.700 -0.008 0.000 2.447 213 S HA -0.049 4.426 4.470 0.008 0.000 0.233 213 S C 0.220 174.820 174.600 -0.001 0.000 1.006 213 S CA 1.229 59.426 58.200 -0.005 0.000 0.957 213 S CB 0.111 63.309 63.200 -0.003 0.000 0.773 213 S HN 0.374 nan 8.310 nan 0.000 0.507 214 K N 0.945 121.343 120.400 -0.003 0.000 2.530 214 K HA 0.389 4.714 4.320 0.008 0.000 0.230 214 K C 0.199 176.810 176.600 0.019 0.000 1.002 214 K CA -0.149 56.138 56.287 -0.000 0.000 1.014 214 K CB 0.846 33.324 32.500 -0.036 0.000 1.286 214 K HN 0.110 nan 8.250 nan 0.000 0.480 215 I N 1.356 121.958 120.570 0.053 0.000 2.163 215 I HA -0.202 3.973 4.170 0.008 0.000 0.243 215 I C 0.843 177.062 176.117 0.170 0.000 1.085 215 I CA 1.313 62.662 61.300 0.082 0.000 1.347 215 I CB 0.014 38.057 38.000 0.071 0.000 1.044 215 I HN 0.375 nan 8.210 nan 0.000 0.408 216 F N 2.020 122.002 119.950 0.054 0.000 2.404 216 F HA 0.377 4.904 4.527 0.001 0.000 0.354 216 F C -0.456 175.381 175.800 0.063 0.000 1.122 216 F CA -1.301 56.757 58.000 0.097 0.000 1.080 216 F CB 0.576 39.633 39.000 0.097 0.000 1.131 216 F HN -0.133 nan 8.300 nan 0.000 0.471 217 D N 5.519 125.531 120.400 -0.647 0.000 2.440 217 D HA 0.238 4.883 4.640 0.008 0.000 0.239 217 D C 0.266 176.064 176.300 -0.837 0.000 1.084 217 D CA -0.387 53.273 54.000 -0.565 0.000 0.843 217 D CB 1.490 42.142 40.800 -0.246 0.000 1.097 217 D HN 0.672 nan 8.370 nan 0.000 0.531 218 K N 1.794 121.742 120.400 -0.754 0.000 2.442 218 K HA -0.038 4.287 4.320 0.008 0.000 0.198 218 K C 0.395 176.849 176.600 -0.243 0.000 1.042 218 K CA 0.678 56.661 56.287 -0.507 0.000 0.958 218 K CB 0.445 32.822 32.500 -0.205 0.000 0.766 218 K HN 0.406 nan 8.250 nan 0.000 0.474 219 D N 0.582 120.856 120.400 -0.210 0.000 2.349 219 D HA -0.035 4.610 4.640 0.008 0.000 0.215 219 D C 0.713 176.897 176.300 -0.194 0.000 1.016 219 D CA 0.329 54.254 54.000 -0.125 0.000 0.870 219 D CB 0.216 40.981 40.800 -0.057 0.000 0.917 219 D HN 0.145 nan 8.370 nan 0.000 0.524 220 S N -0.568 115.004 115.700 -0.214 0.000 2.608 220 S HA 0.096 4.571 4.470 0.008 0.000 0.261 220 S C 1.505 175.999 174.600 -0.176 0.000 1.314 220 S CA -0.296 57.784 58.200 -0.200 0.000 0.992 220 S CB 1.326 64.455 63.200 -0.119 0.000 0.935 220 S HN -0.081 nan 8.310 nan 0.000 0.564 221 T N 0.786 115.229 114.554 -0.186 0.000 2.746 221 T HA -0.081 4.274 4.350 0.008 0.000 0.267 221 T C 1.241 175.897 174.700 -0.073 0.000 1.039 221 T CA 1.675 63.688 62.100 -0.145 0.000 1.142 221 T CB -0.634 68.119 68.868 -0.192 0.000 0.866 221 T HN 0.600 nan 8.240 nan 0.000 0.444 222 F N 2.122 121.966 119.950 -0.177 0.000 2.069 222 F HA 0.018 4.532 4.527 -0.023 0.000 0.298 222 F C 2.357 178.163 175.800 0.008 0.000 1.113 222 F CA 1.483 59.428 58.000 -0.091 0.000 1.214 222 F CB -0.892 38.062 39.000 -0.076 0.000 0.978 222 F HN 0.151 nan 8.300 nan 0.000 0.474 223 G N -1.252 107.379 108.800 -0.281 0.000 2.430 223 G HA2 -0.137 3.828 3.960 0.008 0.000 0.216 223 G HA3 -0.137 3.828 3.960 0.008 0.000 0.216 223 G C 1.601 176.420 174.900 -0.136 0.000 1.146 223 G CA 0.838 45.764 45.100 -0.290 0.000 0.793 223 G HN 0.526 nan 8.290 nan 0.000 0.537 224 S N -0.958 114.690 115.700 -0.086 0.000 2.492 224 S HA 0.215 4.690 4.470 0.008 0.000 0.218 224 S C 1.748 176.406 174.600 0.096 0.000 1.016 224 S CA 0.835 59.059 58.200 0.039 0.000 0.916 224 S CB 0.492 63.690 63.200 -0.004 0.000 0.791 224 S HN 0.067 nan 8.310 nan 0.000 0.513 225 V N 1.135 121.053 119.914 0.007 0.000 3.054 225 V HA 0.210 4.335 4.120 0.008 0.000 0.227 225 V C 2.318 178.396 176.094 -0.026 0.000 1.252 225 V CA 0.620 62.931 62.300 0.018 0.000 1.279 225 V CB -0.413 31.413 31.823 0.004 0.000 1.118 225 V HN 0.295 nan 8.190 nan 0.000 0.504 226 E N 0.549 120.695 120.200 -0.090 0.000 2.072 226 E HA -0.153 4.202 4.350 0.008 0.000 0.191 226 E C 2.170 178.654 176.600 -0.193 0.000 0.985 226 E CA 1.459 57.818 56.400 -0.069 0.000 0.801 226 E CB -0.116 29.632 29.700 0.080 0.000 0.750 226 E HN 0.347 nan 8.360 nan 0.000 0.452 227 V N 1.424 121.055 119.914 -0.471 0.000 2.490 227 V HA -0.223 3.902 4.120 0.008 0.000 0.250 227 V C 1.828 177.617 176.094 -0.508 0.000 1.061 227 V CA 1.641 63.595 62.300 -0.577 0.000 1.064 227 V CB -0.520 30.796 31.823 -0.845 0.000 0.670 227 V HN 0.350 nan 8.190 nan 0.000 0.461 228 H N -0.594 118.402 119.070 -0.123 0.000 2.548 228 H HA 0.157 4.717 4.556 0.007 0.000 0.265 228 H C 1.508 176.805 175.328 -0.053 0.000 0.969 228 H CA 0.496 56.498 56.048 -0.076 0.000 1.155 228 H CB 0.155 29.879 29.762 -0.064 0.000 1.394 228 H HN 0.471 nan 8.280 nan 0.000 0.570 229 N N 0.349 119.052 118.700 0.005 0.000 2.184 229 N HA 0.067 4.812 4.740 0.008 0.000 0.206 229 N C 0.253 175.753 175.510 -0.017 0.000 1.151 229 N CA -0.040 53.014 53.050 0.007 0.000 0.878 229 N CB 1.503 40.000 38.487 0.016 0.000 1.014 229 N HN 0.172 nan 8.380 nan 0.000 0.512 230 L N 2.097 123.297 121.223 -0.039 0.000 2.490 230 L HA 0.005 4.350 4.340 0.008 0.000 0.274 230 L C 0.530 177.381 176.870 -0.031 0.000 1.201 230 L CA 0.355 55.170 54.840 -0.042 0.000 0.869 230 L CB 0.385 42.415 42.059 -0.049 0.000 1.123 230 L HN -0.125 nan 8.230 nan 0.000 0.484 231 Q N 4.495 124.277 119.800 -0.030 0.000 2.368 231 Q HA 0.222 4.567 4.340 0.008 0.000 0.256 231 Q C -1.826 174.162 176.000 -0.020 0.000 0.980 231 Q CA -1.839 53.951 55.803 -0.021 0.000 0.887 231 Q CB 1.526 30.251 28.738 -0.021 0.000 1.221 231 Q HN 0.349 nan 8.270 nan 0.000 0.458 232 P HA -0.150 nan 4.420 nan 0.000 0.222 232 P C 0.500 177.792 177.300 -0.013 0.000 1.147 232 P CA 1.030 64.121 63.100 -0.015 0.000 0.790 232 P CB 0.529 32.222 31.700 -0.011 0.000 0.780 233 E N -0.417 119.776 120.200 -0.011 0.000 2.204 233 E HA -0.145 4.210 4.350 0.008 0.000 0.195 233 E C 1.654 178.247 176.600 -0.011 0.000 0.990 233 E CA 1.228 57.622 56.400 -0.010 0.000 0.821 233 E CB -0.356 29.339 29.700 -0.009 0.000 0.750 233 E HN 0.331 nan 8.360 nan 0.000 0.477 234 K N -0.602 119.789 120.400 -0.015 0.000 2.403 234 K HA 0.204 4.529 4.320 0.008 0.000 0.199 234 K C -0.099 176.489 176.600 -0.021 0.000 1.199 234 K CA 0.070 56.347 56.287 -0.017 0.000 0.924 234 K CB 1.128 33.614 32.500 -0.023 0.000 1.137 234 K HN -0.118 nan 8.250 nan 0.000 0.510 235 V N 3.269 123.168 119.914 -0.025 0.000 2.432 235 V HA 0.059 4.184 4.120 0.008 0.000 0.271 235 V C 1.178 177.256 176.094 -0.026 0.000 1.046 235 V CA 0.149 62.431 62.300 -0.031 0.000 0.945 235 V CB 1.284 33.085 31.823 -0.037 0.000 0.992 235 V HN 0.292 nan 8.190 nan 0.000 0.471 236 Q N 3.228 123.011 119.800 -0.029 0.000 2.134 236 Q HA 0.044 4.389 4.340 0.008 0.000 0.195 236 Q C 0.156 176.138 176.000 -0.030 0.000 0.958 236 Q CA 1.026 56.815 55.803 -0.024 0.000 0.840 236 Q CB 0.628 29.354 28.738 -0.020 0.000 0.918 236 Q HN 0.768 nan 8.270 nan 0.000 0.467 237 T N 0.692 115.213 114.554 -0.054 0.000 2.933 237 T HA 0.441 4.796 4.350 0.008 0.000 0.305 237 T C -1.663 172.972 174.700 -0.107 0.000 1.092 237 T CA -0.625 61.431 62.100 -0.072 0.000 1.008 237 T CB 1.868 70.675 68.868 -0.102 0.000 1.102 237 T HN 0.162 nan 8.240 nan 0.000 0.469 238 L N 2.648 123.829 121.223 -0.070 0.000 2.287 238 L HA 0.635 4.980 4.340 0.008 0.000 0.287 238 L C -0.199 176.530 176.870 -0.235 0.000 1.022 238 L CA -0.324 54.463 54.840 -0.089 0.000 0.814 238 L CB 1.122 43.236 42.059 0.092 0.000 1.217 238 L HN 0.725 nan 8.230 nan 0.000 0.420 239 E N 4.272 124.241 120.200 -0.385 0.000 2.145 239 E HA 0.698 5.053 4.350 0.008 0.000 0.270 239 E C -1.234 175.133 176.600 -0.389 0.000 0.906 239 E CA -0.784 55.351 56.400 -0.442 0.000 0.761 239 E CB 1.412 30.869 29.700 -0.404 0.000 1.116 239 E HN 0.820 nan 8.360 nan 0.000 0.408 240 A N 4.794 127.415 122.820 -0.332 0.000 2.301 240 A HA 0.424 4.749 4.320 0.008 0.000 0.312 240 A C -1.345 176.270 177.584 0.051 0.000 1.182 240 A CA -0.609 51.345 52.037 -0.138 0.000 0.826 240 A CB 0.420 19.453 19.000 0.056 0.000 1.134 240 A HN 0.607 nan 8.150 nan 0.000 0.501 241 W N 2.686 123.906 121.300 -0.133 0.000 2.294 241 W HA 0.469 5.141 4.660 0.019 0.000 0.314 241 W C -0.786 175.634 176.519 -0.165 0.000 1.044 241 W CA -1.141 56.089 57.345 -0.191 0.000 1.284 241 W CB 1.159 30.447 29.460 -0.287 0.000 1.231 241 W HN 0.333 nan 8.180 nan 0.000 0.419 242 V N 6.641 126.594 119.914 0.065 0.000 2.353 242 V HA 0.166 4.291 4.120 0.008 0.000 0.264 242 V C 0.405 176.508 176.094 0.015 0.000 1.049 242 V CA -0.635 61.681 62.300 0.027 0.000 0.896 242 V CB 0.324 32.159 31.823 0.021 0.000 1.025 242 V HN 0.133 nan 8.190 nan 0.000 0.475 243 I N 5.103 125.675 120.570 0.003 0.000 2.379 243 I HA 0.260 4.435 4.170 0.008 0.000 0.290 243 I C 0.585 176.738 176.117 0.059 0.000 1.063 243 I CA -0.257 61.044 61.300 0.002 0.000 1.351 243 I CB -0.010 37.976 38.000 -0.023 0.000 1.410 243 I HN 0.553 nan 8.210 nan 0.000 0.505 244 H N 3.938 122.943 119.070 -0.108 0.000 2.690 244 H HA 0.383 4.944 4.556 0.007 0.000 0.365 244 H C 1.193 176.510 175.328 -0.020 0.000 1.142 244 H CA 0.286 56.301 56.048 -0.055 0.000 1.417 244 H CB 0.983 30.726 29.762 -0.031 0.000 1.446 244 H HN 0.746 nan 8.280 nan 0.000 0.599 245 G N 0.806 109.652 108.800 0.076 0.000 2.692 245 G HA2 0.128 4.093 3.960 0.008 0.000 0.201 245 G HA3 0.128 4.093 3.960 0.008 0.000 0.201 245 G C 0.774 175.708 174.900 0.057 0.000 1.063 245 G CA 0.293 45.421 45.100 0.047 0.000 0.790 245 G HN 0.803 nan 8.290 nan 0.000 0.599 246 G N 0.725 109.567 108.800 0.069 0.000 2.361 246 G HA2 0.394 4.359 3.960 0.008 0.000 0.260 246 G HA3 0.394 4.359 3.960 0.008 0.000 0.260 246 G C 0.055 175.020 174.900 0.109 0.000 1.261 246 G CA -0.466 44.681 45.100 0.077 0.000 0.897 246 G HN 0.298 nan 8.290 nan 0.000 0.499 247 R N 2.738 123.282 120.500 0.074 0.000 2.570 247 R HA 0.176 4.521 4.340 0.008 0.000 0.277 247 R C 0.705 177.046 176.300 0.067 0.000 1.039 247 R CA 0.600 56.738 56.100 0.063 0.000 1.065 247 R CB 0.190 30.515 30.300 0.041 0.000 0.964 247 R HN 0.927 nan 8.270 nan 0.000 0.428 248 E N 0.461 120.695 120.200 0.056 0.000 3.148 248 E HA -0.290 4.065 4.350 0.008 0.000 0.288 248 E C -0.907 175.715 176.600 0.036 0.000 1.422 248 E CA 1.571 57.989 56.400 0.030 0.000 1.799 248 E CB -0.863 28.846 29.700 0.015 0.000 1.952 248 E HN 0.894 nan 8.360 nan 0.000 0.525 249 D N 1.366 121.771 120.400 0.009 0.000 2.383 249 D HA 0.275 4.920 4.640 0.008 0.000 0.252 249 D C -0.475 175.871 176.300 0.077 0.000 1.166 249 D CA 0.390 54.385 54.000 -0.009 0.000 0.879 249 D CB 1.633 42.411 40.800 -0.037 0.000 1.164 249 D HN 0.301 nan 8.370 nan 0.000 0.462 250 S N 1.585 117.378 115.700 0.155 0.000 2.671 250 S HA 0.508 4.983 4.470 0.008 0.000 0.277 250 S C -0.524 174.265 174.600 0.315 0.000 1.165 250 S CA -0.905 57.454 58.200 0.265 0.000 0.822 250 S CB 1.239 64.702 63.200 0.438 0.000 1.150 250 S HN 0.452 nan 8.310 nan 0.000 0.479 251 R N 1.432 122.086 120.500 0.257 0.000 2.905 251 R HA 0.189 4.534 4.340 0.008 0.000 0.273 251 R C -0.374 176.116 176.300 0.317 0.000 1.033 251 R CA -0.015 56.212 56.100 0.213 0.000 1.182 251 R CB 0.070 30.436 30.300 0.110 0.000 1.097 251 R HN 0.518 nan 8.270 nan 0.000 0.504 252 D N 0.992 121.517 120.400 0.208 0.000 2.468 252 D HA 0.055 4.700 4.640 0.008 0.000 0.218 252 D C 0.394 176.761 176.300 0.112 0.000 1.155 252 D CA 0.030 54.141 54.000 0.185 0.000 0.924 252 D CB 0.252 41.136 40.800 0.140 0.000 1.029 252 D HN 0.422 nan 8.370 nan 0.000 0.515 253 L N 2.281 123.558 121.223 0.090 0.000 2.551 253 L HA -0.045 4.300 4.340 0.008 0.000 0.228 253 L C 2.005 178.901 176.870 0.043 0.000 1.153 253 L CA 0.032 54.879 54.840 0.012 0.000 0.851 253 L CB -0.104 41.877 42.059 -0.129 0.000 0.959 253 L HN 0.484 nan 8.230 nan 0.000 0.451 254 c N -0.129 118.510 118.600 0.065 0.000 2.449 254 c HA -0.068 4.507 4.570 0.008 0.000 0.283 254 c C 2.309 176.457 174.090 0.096 0.000 1.453 254 c CA 0.222 56.607 56.329 0.093 0.000 1.779 254 c CB -0.698 41.861 42.510 0.082 0.000 1.779 254 c HN 0.542 nan 8.230 nan 0.000 0.546 255 Q N 0.559 120.403 119.800 0.073 0.000 2.360 255 Q HA 0.113 4.458 4.340 0.008 0.000 0.202 255 Q C 0.128 176.157 176.000 0.049 0.000 0.915 255 Q CA 0.247 56.086 55.803 0.061 0.000 0.943 255 Q CB -0.386 28.385 28.738 0.056 0.000 1.064 255 Q HN 0.727 nan 8.270 nan 0.000 0.511 256 D N 1.385 121.814 120.400 0.049 0.000 2.455 256 D HA -0.010 4.635 4.640 0.008 0.000 0.241 256 D C -1.476 174.850 176.300 0.042 0.000 1.138 256 D CA -1.399 52.625 54.000 0.040 0.000 0.877 256 D CB 1.311 42.133 40.800 0.038 0.000 1.187 256 D HN -0.144 nan 8.370 nan 0.000 0.451 257 P HA -0.195 nan 4.420 nan 0.000 0.217 257 P C 1.211 178.541 177.300 0.049 0.000 1.148 257 P CA 1.597 64.717 63.100 0.034 0.000 0.828 257 P CB -0.169 31.549 31.700 0.031 0.000 0.783 258 T N -3.514 111.087 114.554 0.080 0.000 2.904 258 T HA -0.067 4.288 4.350 0.008 0.000 0.267 258 T C 1.779 176.563 174.700 0.140 0.000 1.059 258 T CA 0.740 62.934 62.100 0.157 0.000 1.137 258 T CB -0.925 68.060 68.868 0.195 0.000 0.879 258 T HN -0.102 nan 8.240 nan 0.000 0.467 259 I N 1.180 121.794 120.570 0.075 0.000 2.315 259 I HA -0.030 4.145 4.170 0.008 0.000 0.248 259 I C 2.464 178.494 176.117 -0.145 0.000 1.117 259 I CA 1.123 62.423 61.300 0.000 0.000 1.404 259 I CB -0.813 37.248 38.000 0.103 0.000 1.071 259 I HN 0.230 nan 8.210 nan 0.000 0.419 260 K N 0.781 121.140 120.400 -0.069 0.000 2.148 260 K HA -0.177 4.148 4.320 0.008 0.000 0.204 260 K C 1.886 178.389 176.600 -0.161 0.000 1.050 260 K CA 0.943 57.170 56.287 -0.100 0.000 0.942 260 K CB -0.364 32.119 32.500 -0.029 0.000 0.724 260 K HN 0.473 nan 8.250 nan 0.000 0.446 261 E N 0.861 120.997 120.200 -0.107 0.000 2.051 261 E HA -0.190 4.165 4.350 0.008 0.000 0.192 261 E C 2.001 178.428 176.600 -0.289 0.000 0.991 261 E CA 0.844 57.188 56.400 -0.093 0.000 0.799 261 E CB -0.094 29.648 29.700 0.070 0.000 0.748 261 E HN 0.073 nan 8.360 nan 0.000 0.449 262 L N 1.824 122.716 121.223 -0.551 0.000 2.012 262 L HA -0.212 4.133 4.340 0.008 0.000 0.210 262 L C 2.302 178.620 176.870 -0.920 0.000 1.073 262 L CA 2.419 56.652 54.840 -1.013 0.000 0.748 262 L CB -0.693 40.615 42.059 -1.251 0.000 0.891 262 L HN 0.283 nan 8.230 nan 0.000 0.431 263 E N -1.238 118.331 120.200 -1.051 0.000 2.085 263 E HA -0.270 4.085 4.350 0.008 0.000 0.194 263 E C 2.252 178.591 176.600 -0.435 0.000 0.994 263 E CA 1.460 57.262 56.400 -0.997 0.000 0.801 263 E CB -0.234 29.114 29.700 -0.587 0.000 0.743 263 E HN 0.602 nan 8.360 nan 0.000 0.453 264 S N -0.119 115.396 115.700 -0.307 0.000 2.356 264 S HA -0.135 4.340 4.470 0.008 0.000 0.223 264 S C 1.999 176.506 174.600 -0.155 0.000 1.032 264 S CA 1.238 59.337 58.200 -0.167 0.000 1.005 264 S CB -0.302 62.830 63.200 -0.114 0.000 0.867 264 S HN 0.339 nan 8.310 nan 0.000 0.449 265 I N 1.510 121.962 120.570 -0.197 0.000 2.163 265 I HA -0.179 3.996 4.170 0.008 0.000 0.243 265 I C 2.200 178.223 176.117 -0.156 0.000 1.085 265 I CA 1.065 62.278 61.300 -0.145 0.000 1.347 265 I CB -0.334 37.571 38.000 -0.159 0.000 1.044 265 I HN 0.341 nan 8.210 nan 0.000 0.408 266 I N 0.223 120.655 120.570 -0.229 0.000 2.252 266 I HA -0.219 3.956 4.170 0.008 0.000 0.245 266 I C 2.662 178.734 176.117 -0.075 0.000 1.102 266 I CA 1.454 62.665 61.300 -0.149 0.000 1.385 266 I CB -1.057 36.865 38.000 -0.130 0.000 1.064 266 I HN 0.180 nan 8.210 nan 0.000 0.414 267 S N 0.805 116.459 115.700 -0.077 0.000 2.368 267 S HA -0.173 4.302 4.470 0.008 0.000 0.225 267 S C 1.823 176.406 174.600 -0.029 0.000 1.030 267 S CA 1.260 59.441 58.200 -0.031 0.000 0.999 267 S CB -0.175 63.006 63.200 -0.031 0.000 0.844 267 S HN 0.434 nan 8.310 nan 0.000 0.459 268 K N 0.631 121.006 120.400 -0.041 0.000 2.504 268 K HA 0.108 4.433 4.320 0.008 0.000 0.195 268 K C 1.655 178.245 176.600 -0.017 0.000 1.036 268 K CA 0.432 56.704 56.287 -0.025 0.000 0.984 268 K CB 0.043 32.529 32.500 -0.023 0.000 0.788 268 K HN 0.191 nan 8.250 nan 0.000 0.488 269 R N 0.704 121.191 120.500 -0.023 0.000 2.317 269 R HA 0.091 4.437 4.340 0.008 0.000 0.208 269 R C -0.266 176.026 176.300 -0.012 0.000 0.914 269 R CA 0.000 56.092 56.100 -0.014 0.000 1.060 269 R CB 0.104 30.390 30.300 -0.024 0.000 1.015 269 R HN 0.161 nan 8.270 nan 0.000 0.498 270 N N 0.567 119.260 118.700 -0.011 0.000 2.780 270 N HA -0.167 4.578 4.740 0.008 0.000 0.248 270 N C -0.907 174.599 175.510 -0.006 0.000 1.102 270 N CA 1.007 54.053 53.050 -0.006 0.000 0.697 270 N CB -1.452 37.032 38.487 -0.005 0.000 1.028 270 N HN 0.279 nan 8.380 nan 0.000 0.554 271 I N 0.659 121.226 120.570 -0.005 0.000 2.509 271 I HA 0.183 4.358 4.170 0.008 0.000 0.293 271 I C 0.649 176.780 176.117 0.024 0.000 1.020 271 I CA -0.669 60.631 61.300 0.001 0.000 1.088 271 I CB 1.874 39.869 38.000 -0.007 0.000 1.267 271 I HN -0.095 nan 8.210 nan 0.000 0.430 272 Q N 3.868 123.683 119.800 0.025 0.000 2.340 272 Q HA 0.352 4.697 4.340 0.008 0.000 0.249 272 Q C -1.249 174.809 176.000 0.096 0.000 0.957 272 Q CA -0.137 55.694 55.803 0.046 0.000 0.882 272 Q CB 1.624 30.369 28.738 0.012 0.000 1.235 272 Q HN 0.411 nan 8.270 nan 0.000 0.439 273 F N 0.829 120.749 119.950 -0.051 0.000 2.507 273 F HA 0.480 5.009 4.527 0.003 0.000 0.325 273 F C -0.627 175.149 175.800 -0.040 0.000 1.116 273 F CA -0.472 57.493 58.000 -0.058 0.000 0.930 273 F CB 1.833 40.793 39.000 -0.067 0.000 1.146 273 F HN 0.427 nan 8.300 nan 0.000 0.447 274 S N 5.220 120.407 115.700 -0.856 0.000 2.570 274 S HA 0.797 5.272 4.470 0.008 0.000 0.286 274 S C -1.595 172.443 174.600 -0.936 0.000 1.099 274 S CA -0.459 57.367 58.200 -0.623 0.000 0.913 274 S CB 1.359 64.379 63.200 -0.302 0.000 1.085 274 S HN 0.977 nan 8.310 nan 0.000 0.480 275 c N 3.619 121.937 118.600 -0.470 0.000 2.783 275 c HA 0.777 5.352 4.570 0.008 0.000 0.312 275 c C -1.615 172.433 174.090 -0.071 0.000 1.182 275 c CA -0.465 55.703 56.329 -0.268 0.000 1.432 275 c CB 0.818 43.270 42.510 -0.097 0.000 1.933 275 c HN 1.014 nan 8.230 nan 0.000 0.473 276 K N 3.980 124.382 120.400 0.002 0.000 2.464 276 K HA 0.419 4.744 4.320 0.008 0.000 0.253 276 K C -0.974 175.562 176.600 -0.106 0.000 0.933 276 K CA -0.568 55.693 56.287 -0.043 0.000 0.801 276 K CB 1.693 34.154 32.500 -0.065 0.000 1.271 276 K HN 0.682 nan 8.250 nan 0.000 0.430 277 N N 2.605 121.178 118.700 -0.211 0.000 2.514 277 N HA 0.247 4.992 4.740 0.008 0.000 0.277 277 N C -0.510 174.675 175.510 -0.543 0.000 1.126 277 N CA 0.058 52.857 53.050 -0.419 0.000 0.978 277 N CB 1.068 39.017 38.487 -0.897 0.000 1.106 277 N HN 0.391 nan 8.380 nan 0.000 0.461 278 I N 3.480 123.764 120.570 -0.478 0.000 2.388 278 I HA 0.105 4.280 4.170 0.008 0.000 0.281 278 I C 0.409 176.264 176.117 -0.438 0.000 1.046 278 I CA -0.504 60.516 61.300 -0.467 0.000 1.187 278 I CB 0.311 37.979 38.000 -0.553 0.000 1.351 278 I HN 0.503 nan 8.210 nan 0.000 0.472 279 Y N 4.288 124.351 120.300 -0.396 0.000 2.200 279 Y HA -0.018 4.539 4.550 0.011 0.000 0.290 279 Y C 1.051 176.838 175.900 -0.189 0.000 1.137 279 Y CA 0.991 58.795 58.100 -0.493 0.000 1.163 279 Y CB 0.036 38.259 38.460 -0.394 0.000 0.988 279 Y HN 0.375 nan 8.280 nan 0.000 0.518 280 R N 0.368 120.894 120.500 0.044 0.000 2.415 280 R HA 0.209 4.554 4.340 0.008 0.000 0.292 280 R C -2.178 174.161 176.300 0.065 0.000 1.295 280 R CA -1.645 54.486 56.100 0.053 0.000 1.137 280 R CB 0.922 31.251 30.300 0.049 0.000 1.135 280 R HN -0.030 nan 8.270 nan 0.000 0.560 281 P HA -0.257 nan 4.420 nan 0.000 0.216 281 P C 0.504 177.894 177.300 0.151 0.000 1.150 281 P CA 1.442 64.608 63.100 0.111 0.000 0.843 281 P CB 0.297 32.038 31.700 0.069 0.000 0.787 282 D N 0.688 121.140 120.400 0.088 0.000 2.117 282 D HA -0.206 4.439 4.640 0.008 0.000 0.197 282 D C 1.929 178.260 176.300 0.051 0.000 0.987 282 D CA 1.291 55.328 54.000 0.062 0.000 0.829 282 D CB -0.802 40.021 40.800 0.039 0.000 0.961 282 D HN 0.229 nan 8.370 nan 0.000 0.460 283 K N -0.369 120.066 120.400 0.058 0.000 2.057 283 K HA -0.167 4.158 4.320 0.008 0.000 0.206 283 K C 2.236 178.865 176.600 0.048 0.000 1.050 283 K CA 0.724 57.035 56.287 0.040 0.000 0.935 283 K CB -0.421 32.102 32.500 0.040 0.000 0.715 283 K HN 0.063 nan 8.250 nan 0.000 0.439 284 F N 2.072 121.986 119.950 -0.060 0.000 2.043 284 F HA -0.248 4.282 4.527 0.005 0.000 0.297 284 F C 1.762 177.534 175.800 -0.046 0.000 1.121 284 F CA 1.627 59.570 58.000 -0.095 0.000 1.199 284 F CB -0.550 38.359 39.000 -0.152 0.000 0.968 284 F HN -0.005 nan 8.300 nan 0.000 0.478 285 L N -0.098 121.015 121.223 -0.184 0.000 2.079 285 L HA -0.243 4.102 4.340 0.008 0.000 0.210 285 L C 2.555 179.313 176.870 -0.187 0.000 1.081 285 L CA 1.717 56.416 54.840 -0.236 0.000 0.752 285 L CB -0.749 41.292 42.059 -0.029 0.000 0.896 285 L HN 0.302 nan 8.230 nan 0.000 0.433 286 Q N -0.283 119.451 119.800 -0.110 0.000 2.084 286 Q HA -0.202 4.143 4.340 0.008 0.000 0.202 286 Q C 2.238 178.174 176.000 -0.107 0.000 0.978 286 Q CA 2.178 57.932 55.803 -0.082 0.000 0.844 286 Q CB -0.599 28.113 28.738 -0.044 0.000 0.898 286 Q HN 0.496 nan 8.270 nan 0.000 0.426 287 c N -1.038 117.479 118.600 -0.140 0.000 2.446 287 c HA 0.036 4.611 4.570 0.008 0.000 0.279 287 c C 2.559 176.550 174.090 -0.165 0.000 1.366 287 c CA 0.531 56.784 56.329 -0.127 0.000 1.763 287 c CB -0.806 41.643 42.510 -0.101 0.000 1.929 287 c HN 0.390 nan 8.230 nan 0.000 0.509 288 V N 1.163 120.914 119.914 -0.272 0.000 2.358 288 V HA -0.194 3.931 4.120 0.008 0.000 0.246 288 V C 2.382 178.398 176.094 -0.131 0.000 1.047 288 V CA 1.759 63.927 62.300 -0.220 0.000 1.035 288 V CB -0.535 31.116 31.823 -0.288 0.000 0.658 288 V HN 0.573 nan 8.190 nan 0.000 0.452 289 K N 0.328 120.655 120.400 -0.122 0.000 2.155 289 K HA -0.004 4.321 4.320 0.008 0.000 0.203 289 K C 0.261 176.821 176.600 -0.067 0.000 1.052 289 K CA 0.902 57.138 56.287 -0.084 0.000 0.948 289 K CB 0.000 32.458 32.500 -0.070 0.000 0.728 289 K HN 0.402 nan 8.250 nan 0.000 0.448 290 N N 1.068 119.728 118.700 -0.067 0.000 2.750 290 N HA 0.193 4.938 4.740 0.008 0.000 0.253 290 N C -2.883 172.598 175.510 -0.048 0.000 1.408 290 N CA -1.010 52.010 53.050 -0.049 0.000 0.780 290 N CB 1.617 40.079 38.487 -0.041 0.000 1.191 290 N HN 0.032 nan 8.380 nan 0.000 0.511 291 P HA 0.119 nan 4.420 nan 0.000 0.276 291 P C 0.702 177.986 177.300 -0.027 0.000 1.244 291 P CA 0.256 63.332 63.100 -0.040 0.000 0.801 291 P CB 1.316 32.996 31.700 -0.034 0.000 1.006 292 E N 0.481 120.667 120.200 -0.023 0.000 3.680 292 E HA -0.339 4.016 4.350 0.008 0.000 0.309 292 E C 0.146 176.736 176.600 -0.017 0.000 0.793 292 E CA 1.765 58.155 56.400 -0.016 0.000 1.083 292 E CB -1.618 28.075 29.700 -0.012 0.000 1.548 292 E HN 0.520 nan 8.360 nan 0.000 0.456 293 D N 0.041 120.428 120.400 -0.022 0.000 2.106 293 D HA 0.009 4.654 4.640 0.008 0.000 0.203 293 D C 1.684 177.973 176.300 -0.019 0.000 0.977 293 D CA 2.494 56.482 54.000 -0.021 0.000 0.844 293 D CB -0.005 40.780 40.800 -0.025 0.000 1.002 293 D HN 0.420 nan 8.370 nan 0.000 0.461 294 S N -0.935 114.752 115.700 -0.021 0.000 3.641 294 S HA 0.116 4.591 4.470 0.008 0.000 0.180 294 S C 1.101 175.691 174.600 -0.017 0.000 0.854 294 S CA 0.097 58.286 58.200 -0.018 0.000 1.343 294 S CB -0.398 62.791 63.200 -0.018 0.000 0.685 294 S HN 0.194 nan 8.310 nan 0.000 0.724 295 S N 0.433 116.123 115.700 -0.017 0.000 2.596 295 S HA 0.451 4.926 4.470 0.008 0.000 0.248 295 S C 0.248 174.838 174.600 -0.017 0.000 1.162 295 S CA -0.778 57.412 58.200 -0.017 0.000 1.185 295 S CB -1.423 61.766 63.200 -0.017 0.000 0.833 295 S HN 0.505 nan 8.310 nan 0.000 0.472 296 c N 0.000 118.590 118.600 -0.017 0.000 2.653 296 c HA 0.000 4.575 4.570 0.008 0.000 0.325 296 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 296 c CB 0.000 42.496 42.510 -0.023 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568