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 2fep_1_A DATA FIRST_RESID 61 DATA SEQUENCE TTTVGVIIPD ISSIFYSELA RGIEDIATMY KYNIILSNSD QNMEKELHLL DATA SEQUENCE NTMLGKQVDG IVFMGGNITD EHVAEFKRSP VPIVLAASVE EQEETPSVAI DATA SEQUENCE DYEQAIYDAV KLLVDKGHTD IAFVSGPMAE PINRSKKLQG YKRALEEANL DATA SEQUENCE PFNEQFVAEG DYTYDSGLEA LQHLMSLDKK PTAILSATDE MALGIIHAAQ DATA SEQUENCE DQGLSIPEDL DIIGFDNTRL SLMVRPQLST VVQPTYDIGA VAMRLLTKLM DATA SEQUENCE NKEPVEEHIV ELPHRIELRK STK 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 61 T HA 0.000 nan 4.350 nan 0.000 0.228 61 T C 0.000 174.702 174.700 0.003 0.000 1.109 61 T CA 0.000 62.103 62.100 0.005 0.000 1.349 61 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 62 T N 2.807 117.354 114.554 -0.012 0.000 2.817 62 T HA -0.075 4.291 4.350 0.026 0.000 0.463 62 T C 0.117 174.868 174.700 0.085 0.000 0.778 62 T CA 1.610 63.669 62.100 -0.069 0.000 2.609 62 T CB -1.444 67.215 68.868 -0.348 0.000 1.527 62 T HN 1.062 nan 8.240 nan 0.000 0.470 63 T N 1.235 115.920 114.554 0.219 0.000 2.933 63 T HA 0.647 5.013 4.350 0.026 0.000 0.305 63 T C -0.052 174.757 174.700 0.181 0.000 1.092 63 T CA -0.769 61.449 62.100 0.197 0.000 1.008 63 T CB 2.060 70.984 68.868 0.093 0.000 1.102 63 T HN 0.569 nan 8.240 nan 0.000 0.469 64 V N -0.137 119.849 119.914 0.120 0.000 2.735 64 V HA 1.040 5.176 4.120 0.026 0.000 0.310 64 V C 0.193 176.291 176.094 0.007 0.000 1.061 64 V CA -0.796 61.514 62.300 0.016 0.000 0.913 64 V CB 1.640 33.402 31.823 -0.102 0.000 1.005 64 V HN 1.020 nan 8.190 nan 0.000 0.428 65 G N 1.756 110.553 108.800 -0.005 0.000 2.400 65 G HA2 0.598 4.573 3.960 0.026 0.000 0.301 65 G HA3 0.598 4.573 3.960 0.026 0.000 0.301 65 G C -1.022 173.865 174.900 -0.021 0.000 1.154 65 G CA -0.691 44.407 45.100 -0.004 0.000 0.852 65 G HN 1.119 nan 8.290 nan 0.000 0.511 66 V N 3.069 122.965 119.914 -0.031 0.000 2.409 66 V HA 0.310 4.446 4.120 0.026 0.000 0.290 66 V C -0.198 175.844 176.094 -0.086 0.000 1.017 66 V CA -0.486 61.779 62.300 -0.059 0.000 0.841 66 V CB 1.304 33.089 31.823 -0.063 0.000 1.003 66 V HN 0.622 nan 8.190 nan 0.000 0.426 67 I N 6.182 126.675 120.570 -0.128 0.000 2.315 67 I HA 0.529 4.714 4.170 0.026 0.000 0.291 67 I C -0.375 175.503 176.117 -0.398 0.000 1.006 67 I CA -0.189 60.979 61.300 -0.220 0.000 1.265 67 I CB 1.342 39.229 38.000 -0.187 0.000 1.387 67 I HN 0.498 nan 8.210 nan 0.000 0.475 68 I N 8.295 128.662 120.570 -0.338 0.000 2.686 68 I HA 0.389 4.574 4.170 0.026 0.000 0.295 68 I C -1.787 174.073 176.117 -0.429 0.000 1.114 68 I CA -2.196 58.845 61.300 -0.432 0.000 1.038 68 I CB 3.159 40.974 38.000 -0.308 0.000 1.238 68 I HN 0.285 nan 8.210 nan 0.000 0.420 69 P HA -0.066 nan 4.420 nan 0.000 0.215 69 P C -0.408 176.747 177.300 -0.242 0.000 1.157 69 P CA 1.309 64.179 63.100 -0.382 0.000 0.863 69 P CB 0.163 31.626 31.700 -0.394 0.000 0.787 70 D N -1.758 118.484 120.400 -0.264 0.000 2.452 70 D HA 0.121 4.777 4.640 0.026 0.000 0.226 70 D C 0.343 176.655 176.300 0.020 0.000 1.366 70 D CA -0.570 53.396 54.000 -0.057 0.000 0.986 70 D CB 0.453 41.275 40.800 0.037 0.000 1.420 70 D HN -0.297 nan 8.370 nan 0.000 0.583 71 I N 3.081 123.652 120.570 0.002 0.000 2.567 71 I HA -0.128 4.058 4.170 0.026 0.000 0.257 71 I C 1.830 177.988 176.117 0.068 0.000 1.184 71 I CA 1.732 63.054 61.300 0.037 0.000 1.451 71 I CB -0.090 37.914 38.000 0.007 0.000 1.089 71 I HN 0.456 nan 8.210 nan 0.000 0.441 72 S N -1.260 114.479 115.700 0.065 0.000 2.607 72 S HA 0.047 4.533 4.470 0.026 0.000 0.224 72 S C 1.272 175.927 174.600 0.092 0.000 0.969 72 S CA 0.229 58.468 58.200 0.065 0.000 0.927 72 S CB -0.755 62.475 63.200 0.051 0.000 0.772 72 S HN 0.445 nan 8.310 nan 0.000 0.533 73 S N 0.486 116.272 115.700 0.144 0.000 2.562 73 S HA 0.305 4.791 4.470 0.026 0.000 0.281 73 S C 1.205 175.886 174.600 0.135 0.000 1.333 73 S CA -0.628 57.678 58.200 0.176 0.000 1.052 73 S CB -0.034 63.367 63.200 0.335 0.000 0.884 73 S HN 0.453 nan 8.310 nan 0.000 0.506 74 I N 3.834 124.468 120.570 0.106 0.000 2.286 74 I HA -0.138 4.048 4.170 0.026 0.000 0.248 74 I C 1.830 177.994 176.117 0.079 0.000 1.115 74 I CA 1.418 62.768 61.300 0.083 0.000 1.392 74 I CB -0.291 37.756 38.000 0.079 0.000 1.065 74 I HN 0.785 nan 8.210 nan 0.000 0.418 75 F N 0.668 120.558 119.950 -0.100 0.000 2.098 75 F HA -0.240 4.303 4.527 0.028 0.000 0.294 75 F C 2.277 177.954 175.800 -0.204 0.000 1.107 75 F CA 1.534 59.408 58.000 -0.209 0.000 1.234 75 F CB -0.358 38.393 39.000 -0.416 0.000 1.002 75 F HN -0.078 nan 8.300 nan 0.000 0.472 76 Y N 0.476 120.834 120.300 0.098 0.000 2.352 76 Y HA -0.157 4.408 4.550 0.026 0.000 0.292 76 Y C 2.915 178.770 175.900 -0.076 0.000 1.136 76 Y CA 1.116 59.205 58.100 -0.019 0.000 1.227 76 Y CB -1.214 37.276 38.460 0.050 0.000 0.991 76 Y HN 0.209 nan 8.280 nan 0.000 0.545 77 S N -0.554 115.198 115.700 0.085 0.000 2.428 77 S HA -0.171 4.315 4.470 0.026 0.000 0.230 77 S C 1.872 176.462 174.600 -0.018 0.000 1.014 77 S CA 1.159 59.381 58.200 0.037 0.000 0.957 77 S CB -0.213 63.014 63.200 0.044 0.000 0.784 77 S HN 0.466 nan 8.310 nan 0.000 0.499 78 E N 1.504 121.662 120.200 -0.071 0.000 2.072 78 E HA 0.076 4.441 4.350 0.026 0.000 0.190 78 E C 1.920 178.424 176.600 -0.160 0.000 0.982 78 E CA 0.916 57.265 56.400 -0.085 0.000 0.803 78 E CB -0.568 29.061 29.700 -0.117 0.000 0.755 78 E HN 0.548 nan 8.360 nan 0.000 0.453 79 L N 0.175 121.245 121.223 -0.257 0.000 2.042 79 L HA -0.181 4.175 4.340 0.026 0.000 0.210 79 L C 2.506 179.268 176.870 -0.181 0.000 1.076 79 L CA 1.345 56.035 54.840 -0.249 0.000 0.749 79 L CB -0.510 41.419 42.059 -0.215 0.000 0.893 79 L HN 0.282 nan 8.230 nan 0.000 0.432 80 A N -0.070 122.689 122.820 -0.102 0.000 1.908 80 A HA -0.280 4.056 4.320 0.026 0.000 0.218 80 A C 2.293 179.811 177.584 -0.110 0.000 1.181 80 A CA 1.993 53.982 52.037 -0.080 0.000 0.627 80 A CB -0.517 18.465 19.000 -0.030 0.000 0.818 80 A HN 0.341 nan 8.150 nan 0.000 0.445 81 R N 0.168 120.603 120.500 -0.107 0.000 2.096 81 R HA -0.046 4.309 4.340 0.026 0.000 0.235 81 R C 2.103 178.247 176.300 -0.260 0.000 1.127 81 R CA 2.042 58.090 56.100 -0.086 0.000 0.968 81 R CB -1.402 28.917 30.300 0.031 0.000 0.861 81 R HN 0.359 nan 8.270 nan 0.000 0.440 82 G N 0.525 108.963 108.800 -0.603 0.000 2.418 82 G HA2 -0.189 3.787 3.960 0.026 0.000 0.217 82 G HA3 -0.189 3.787 3.960 0.026 0.000 0.217 82 G C 1.569 176.182 174.900 -0.477 0.000 1.158 82 G CA 0.982 45.416 45.100 -1.111 0.000 0.771 82 G HN 0.349 nan 8.290 nan 0.000 0.545 83 I N 0.506 120.901 120.570 -0.291 0.000 2.142 83 I HA -0.148 4.038 4.170 0.026 0.000 0.240 83 I C 2.798 178.855 176.117 -0.100 0.000 1.078 83 I CA 1.290 62.490 61.300 -0.166 0.000 1.343 83 I CB -0.326 37.599 38.000 -0.124 0.000 1.046 83 I HN 0.268 nan 8.210 nan 0.000 0.405 84 E N 0.801 120.952 120.200 -0.082 0.000 2.085 84 E HA -0.247 4.118 4.350 0.026 0.000 0.194 84 E C 1.741 178.349 176.600 0.012 0.000 0.994 84 E CA 1.487 57.874 56.400 -0.021 0.000 0.801 84 E CB -0.179 29.513 29.700 -0.012 0.000 0.743 84 E HN 0.473 nan 8.360 nan 0.000 0.453 85 D N 0.712 121.113 120.400 0.002 0.000 2.092 85 D HA -0.153 4.503 4.640 0.026 0.000 0.193 85 D C 1.867 178.224 176.300 0.094 0.000 0.994 85 D CA 0.936 54.976 54.000 0.065 0.000 0.828 85 D CB -0.214 40.664 40.800 0.131 0.000 0.963 85 D HN 0.087 nan 8.370 nan 0.000 0.450 86 I N 1.013 121.629 120.570 0.076 0.000 2.394 86 I HA -0.139 4.047 4.170 0.026 0.000 0.251 86 I C 2.307 178.557 176.117 0.222 0.000 1.136 86 I CA 0.444 61.840 61.300 0.160 0.000 1.425 86 I CB -0.656 37.383 38.000 0.066 0.000 1.079 86 I HN -0.092 nan 8.210 nan 0.000 0.425 87 A N -0.512 122.384 122.820 0.126 0.000 1.898 87 A HA -0.182 4.154 4.320 0.026 0.000 0.216 87 A C 2.424 180.136 177.584 0.214 0.000 1.181 87 A CA 2.316 54.459 52.037 0.176 0.000 0.620 87 A CB -1.139 17.921 19.000 0.100 0.000 0.819 87 A HN 0.384 nan 8.150 nan 0.000 0.442 88 T N -0.236 114.400 114.554 0.136 0.000 2.708 88 T HA -0.186 4.180 4.350 0.026 0.000 0.266 88 T C 1.954 176.708 174.700 0.091 0.000 1.037 88 T CA 1.631 63.789 62.100 0.097 0.000 1.146 88 T CB -0.338 68.569 68.868 0.064 0.000 0.865 88 T HN 0.503 nan 8.240 nan 0.000 0.435 89 M N 0.109 119.773 119.600 0.107 0.000 2.089 89 M HA -0.192 4.304 4.480 0.026 0.000 0.257 89 M C 1.049 177.297 176.300 -0.087 0.000 1.071 89 M CA 1.900 57.212 55.300 0.020 0.000 1.096 89 M CB -0.230 32.413 32.600 0.072 0.000 1.330 89 M HN 0.330 nan 8.290 nan 0.000 0.403 90 Y N 0.744 121.099 120.300 0.092 0.000 2.495 90 Y HA 0.122 4.688 4.550 0.027 0.000 0.293 90 Y C 0.412 176.344 175.900 0.054 0.000 1.186 90 Y CA -0.204 57.971 58.100 0.124 0.000 1.266 90 Y CB 0.257 38.863 38.460 0.243 0.000 1.101 90 Y HN 0.212 nan 8.280 nan 0.000 0.517 91 K N -1.664 118.785 120.400 0.082 0.000 3.281 91 K HA -0.263 4.073 4.320 0.026 0.000 0.295 91 K C -1.246 175.279 176.600 -0.125 0.000 1.233 91 K CA 0.632 56.893 56.287 -0.044 0.000 0.866 91 K CB -2.544 29.882 32.500 -0.123 0.000 1.265 91 K HN 0.419 nan 8.250 nan 0.000 0.482 92 Y N 1.190 121.530 120.300 0.066 0.000 2.320 92 Y HA 0.256 4.822 4.550 0.027 0.000 0.334 92 Y C 1.180 177.096 175.900 0.027 0.000 1.055 92 Y CA -0.608 57.518 58.100 0.044 0.000 1.143 92 Y CB 0.991 39.476 38.460 0.043 0.000 1.193 92 Y HN 0.035 nan 8.280 nan 0.000 0.477 93 N N 2.660 121.453 118.700 0.154 0.000 2.445 93 N HA 0.408 5.163 4.740 0.026 0.000 0.264 93 N C -1.357 174.214 175.510 0.101 0.000 1.227 93 N CA -0.377 52.730 53.050 0.094 0.000 0.963 93 N CB 0.775 39.297 38.487 0.058 0.000 1.188 93 N HN 0.323 nan 8.380 nan 0.000 0.491 94 I N 1.847 122.453 120.570 0.059 0.000 2.447 94 I HA 0.320 4.506 4.170 0.026 0.000 0.287 94 I C -0.593 175.536 176.117 0.021 0.000 1.023 94 I CA -0.315 61.007 61.300 0.036 0.000 1.083 94 I CB 1.185 39.197 38.000 0.020 0.000 1.245 94 I HN 0.472 nan 8.210 nan 0.000 0.434 95 I N 6.458 127.037 120.570 0.015 0.000 2.304 95 I HA 0.243 4.429 4.170 0.026 0.000 0.291 95 I C -0.353 175.761 176.117 -0.005 0.000 1.018 95 I CA -0.511 60.793 61.300 0.008 0.000 1.260 95 I CB 1.458 39.464 38.000 0.010 0.000 1.390 95 I HN 0.226 nan 8.210 nan 0.000 0.475 96 L N 6.380 127.597 121.223 -0.009 0.000 2.295 96 L HA 0.562 4.918 4.340 0.026 0.000 0.285 96 L C -0.498 176.358 176.870 -0.024 0.000 1.035 96 L CA 0.240 55.066 54.840 -0.023 0.000 0.806 96 L CB 1.505 43.551 42.059 -0.021 0.000 1.214 96 L HN 0.513 nan 8.230 nan 0.000 0.426 97 S N 3.676 119.353 115.700 -0.039 0.000 2.547 97 S HA 0.516 5.002 4.470 0.026 0.000 0.281 97 S C -0.705 173.859 174.600 -0.060 0.000 1.118 97 S CA -0.695 57.485 58.200 -0.033 0.000 0.947 97 S CB 1.783 64.972 63.200 -0.017 0.000 1.053 97 S HN 0.674 nan 8.310 nan 0.000 0.482 98 N N 0.805 119.478 118.700 -0.046 0.000 2.498 98 N HA 0.370 5.126 4.740 0.026 0.000 0.287 98 N C 0.786 176.267 175.510 -0.048 0.000 1.097 98 N CA -0.409 52.602 53.050 -0.066 0.000 0.973 98 N CB 1.261 39.722 38.487 -0.043 0.000 1.153 98 N HN 0.571 nan 8.380 nan 0.000 0.472 99 S N 0.168 115.823 115.700 -0.074 0.000 2.524 99 S HA 0.097 4.583 4.470 0.026 0.000 0.222 99 S C 0.052 174.646 174.600 -0.009 0.000 1.040 99 S CA -0.261 57.923 58.200 -0.025 0.000 0.915 99 S CB 0.220 63.404 63.200 -0.028 0.000 0.831 99 S HN 0.547 nan 8.310 nan 0.000 0.492 100 D N 1.771 122.149 120.400 -0.036 0.000 3.012 100 D HA -0.166 4.490 4.640 0.026 0.000 0.222 100 D C -0.123 176.184 176.300 0.012 0.000 1.167 100 D CA 1.199 55.194 54.000 -0.008 0.000 0.854 100 D CB -1.310 39.496 40.800 0.010 0.000 1.107 100 D HN 0.537 nan 8.370 nan 0.000 0.421 101 Q N -2.329 117.475 119.800 0.006 0.000 2.460 101 Q HA -0.266 4.090 4.340 0.026 0.000 0.248 101 Q C -0.017 176.031 176.000 0.081 0.000 0.847 101 Q CA 1.315 57.147 55.803 0.050 0.000 1.214 101 Q CB -2.266 26.505 28.738 0.055 0.000 1.523 101 Q HN 0.713 nan 8.270 nan 0.000 0.602 102 N N 0.508 119.254 118.700 0.076 0.000 2.408 102 N HA 0.267 5.023 4.740 0.026 0.000 0.257 102 N C 1.165 176.748 175.510 0.123 0.000 1.064 102 N CA 0.149 53.247 53.050 0.080 0.000 0.952 102 N CB 0.446 38.966 38.487 0.055 0.000 1.093 102 N HN 0.214 nan 8.380 nan 0.000 0.490 103 M N 2.618 122.299 119.600 0.135 0.000 2.073 103 M HA -0.231 4.265 4.480 0.026 0.000 0.258 103 M C 1.824 178.173 176.300 0.082 0.000 1.070 103 M CA 1.840 57.239 55.300 0.164 0.000 1.103 103 M CB -0.138 32.550 32.600 0.148 0.000 1.321 103 M HN 0.788 nan 8.290 nan 0.000 0.405 104 E N -0.028 120.203 120.200 0.051 0.000 2.118 104 E HA -0.296 4.070 4.350 0.026 0.000 0.195 104 E C 1.868 178.514 176.600 0.078 0.000 0.992 104 E CA 1.551 57.971 56.400 0.033 0.000 0.804 104 E CB 0.022 29.727 29.700 0.008 0.000 0.741 104 E HN 0.307 nan 8.360 nan 0.000 0.458 105 K N 0.939 121.394 120.400 0.092 0.000 2.025 105 K HA -0.148 4.188 4.320 0.026 0.000 0.207 105 K C 1.840 178.543 176.600 0.171 0.000 1.049 105 K CA 1.836 58.200 56.287 0.127 0.000 0.933 105 K CB -0.025 32.530 32.500 0.092 0.000 0.714 105 K HN 0.204 nan 8.250 nan 0.000 0.438 106 E N 0.090 120.403 120.200 0.188 0.000 2.038 106 E HA -0.189 4.176 4.350 0.026 0.000 0.195 106 E C 2.012 178.748 176.600 0.226 0.000 1.000 106 E CA 1.529 58.105 56.400 0.293 0.000 0.803 106 E CB -0.219 29.779 29.700 0.495 0.000 0.750 106 E HN 0.228 nan 8.360 nan 0.000 0.448 107 L N 0.252 121.525 121.223 0.082 0.000 2.083 107 L HA -0.187 4.169 4.340 0.026 0.000 0.209 107 L C 2.657 179.566 176.870 0.066 0.000 1.083 107 L CA 1.279 56.114 54.840 -0.008 0.000 0.752 107 L CB -0.579 41.410 42.059 -0.116 0.000 0.899 107 L HN 0.227 nan 8.230 nan 0.000 0.433 108 H N 0.589 119.670 119.070 0.018 0.000 2.326 108 H HA -0.129 4.443 4.556 0.026 0.000 0.301 108 H C 2.197 177.551 175.328 0.043 0.000 1.081 108 H CA 1.602 57.663 56.048 0.022 0.000 1.334 108 H CB -0.107 29.666 29.762 0.018 0.000 1.385 108 H HN 0.118 nan 8.280 nan 0.000 0.504 109 L N -0.189 121.016 121.223 -0.030 0.000 2.131 109 L HA -0.169 4.187 4.340 0.026 0.000 0.210 109 L C 2.646 179.497 176.870 -0.031 0.000 1.092 109 L CA 0.937 55.738 54.840 -0.064 0.000 0.759 109 L CB -0.397 41.694 42.059 0.053 0.000 0.903 109 L HN 0.358 nan 8.230 nan 0.000 0.435 110 L N -0.139 121.114 121.223 0.050 0.000 2.012 110 L HA -0.262 4.094 4.340 0.026 0.000 0.210 110 L C 2.296 179.171 176.870 0.009 0.000 1.073 110 L CA 1.467 56.356 54.840 0.083 0.000 0.748 110 L CB -0.268 41.866 42.059 0.125 0.000 0.891 110 L HN 0.420 nan 8.230 nan 0.000 0.431 111 N N -1.226 117.446 118.700 -0.046 0.000 2.300 111 N HA -0.120 4.635 4.740 0.026 0.000 0.179 111 N C 1.699 177.149 175.510 -0.100 0.000 1.016 111 N CA 1.496 54.511 53.050 -0.059 0.000 0.876 111 N CB -0.291 38.166 38.487 -0.050 0.000 0.979 111 N HN 0.271 nan 8.380 nan 0.000 0.432 112 T N 1.824 116.260 114.554 -0.197 0.000 2.777 112 T HA 0.012 4.378 4.350 0.026 0.000 0.266 112 T C 1.968 176.619 174.700 -0.081 0.000 1.040 112 T CA 0.772 62.760 62.100 -0.187 0.000 1.141 112 T CB -0.004 68.681 68.868 -0.305 0.000 0.868 112 T HN 0.135 nan 8.240 nan 0.000 0.444 113 M N 0.748 120.317 119.600 -0.052 0.000 2.159 113 M HA -0.008 4.488 4.480 0.026 0.000 0.263 113 M C 2.279 178.575 176.300 -0.005 0.000 1.063 113 M CA 1.401 56.692 55.300 -0.014 0.000 1.110 113 M CB -1.132 31.474 32.600 0.010 0.000 1.374 113 M HN 0.285 nan 8.290 nan 0.000 0.411 114 L N -0.556 120.663 121.223 -0.007 0.000 2.083 114 L HA -0.108 4.247 4.340 0.026 0.000 0.209 114 L C 2.671 179.540 176.870 -0.002 0.000 1.083 114 L CA 1.224 56.065 54.840 0.001 0.000 0.752 114 L CB -1.342 40.718 42.059 0.003 0.000 0.899 114 L HN 0.378 nan 8.230 nan 0.000 0.433 115 G N -0.032 108.761 108.800 -0.013 0.000 2.448 115 G HA2 -0.199 3.777 3.960 0.026 0.000 0.219 115 G HA3 -0.199 3.777 3.960 0.026 0.000 0.219 115 G C 1.485 176.384 174.900 -0.001 0.000 1.127 115 G CA 0.401 45.496 45.100 -0.008 0.000 0.766 115 G HN 0.173 nan 8.290 nan 0.000 0.552 116 K N 0.407 120.807 120.400 -0.001 0.000 2.458 116 K HA 0.084 4.420 4.320 0.026 0.000 0.194 116 K C 0.738 177.346 176.600 0.014 0.000 1.024 116 K CA -0.039 56.251 56.287 0.006 0.000 1.108 116 K CB 0.260 32.764 32.500 0.006 0.000 0.846 116 K HN 0.264 nan 8.250 nan 0.000 0.518 117 Q N -0.542 119.266 119.800 0.014 0.000 2.481 117 Q HA -0.138 4.217 4.340 0.026 0.000 0.272 117 Q C 0.324 176.342 176.000 0.030 0.000 1.157 117 Q CA 0.740 56.555 55.803 0.020 0.000 0.935 117 Q CB -2.990 25.759 28.738 0.019 0.000 1.338 117 Q HN 0.377 nan 8.270 nan 0.000 0.494 118 V N -2.237 117.694 119.914 0.029 0.000 2.999 118 V HA 0.082 4.217 4.120 0.026 0.000 0.307 118 V C 1.212 177.333 176.094 0.045 0.000 1.084 118 V CA 0.451 62.775 62.300 0.040 0.000 1.155 118 V CB 0.812 32.652 31.823 0.027 0.000 0.975 118 V HN 0.024 nan 8.190 nan 0.000 0.490 119 D N 1.917 122.357 120.400 0.067 0.000 2.354 119 D HA 0.368 5.024 4.640 0.026 0.000 0.209 119 D C 0.714 177.019 176.300 0.008 0.000 1.015 119 D CA 1.495 55.535 54.000 0.068 0.000 0.867 119 D CB 0.698 41.596 40.800 0.164 0.000 0.933 119 D HN 1.085 nan 8.370 nan 0.000 0.520 120 G N -0.483 108.303 108.800 -0.023 0.000 2.466 120 G HA2 0.556 4.532 3.960 0.026 0.000 0.291 120 G HA3 0.556 4.532 3.960 0.026 0.000 0.291 120 G C -1.752 173.113 174.900 -0.059 0.000 1.460 120 G CA -0.754 44.308 45.100 -0.062 0.000 0.791 120 G HN 0.002 nan 8.290 nan 0.000 0.505 121 I N -0.189 120.343 120.570 -0.064 0.000 2.722 121 I HA 0.455 4.641 4.170 0.026 0.000 0.295 121 I C -0.682 175.397 176.117 -0.064 0.000 1.161 121 I CA -1.157 60.116 61.300 -0.045 0.000 1.032 121 I CB 2.632 40.632 38.000 -0.000 0.000 1.244 121 I HN 0.275 nan 8.210 nan 0.000 0.421 122 V N 5.355 125.237 119.914 -0.053 0.000 2.398 122 V HA 0.391 4.527 4.120 0.026 0.000 0.286 122 V C -0.800 175.286 176.094 -0.012 0.000 1.026 122 V CA -0.547 61.721 62.300 -0.053 0.000 0.868 122 V CB 1.579 33.359 31.823 -0.072 0.000 0.982 122 V HN 0.432 nan 8.190 nan 0.000 0.443 123 F N 5.908 125.764 119.950 -0.157 0.000 2.469 123 F HA 0.800 5.342 4.527 0.026 0.000 0.332 123 F C -0.248 175.522 175.800 -0.050 0.000 1.103 123 F CA -0.806 57.120 58.000 -0.123 0.000 0.979 123 F CB 1.818 40.662 39.000 -0.260 0.000 1.137 123 F HN 0.377 nan 8.300 nan 0.000 0.463 124 M N 5.104 124.370 119.600 -0.556 0.000 2.204 124 M HA 0.634 5.130 4.480 0.026 0.000 0.293 124 M C -0.495 175.556 176.300 -0.416 0.000 0.994 124 M CA -0.454 54.709 55.300 -0.228 0.000 0.925 124 M CB 2.179 34.709 32.600 -0.117 0.000 1.577 124 M HN 0.766 nan 8.290 nan 0.000 0.439 125 G N 0.552 109.383 108.800 0.051 0.000 2.703 125 G HA2 0.521 4.496 3.960 0.026 0.000 0.294 125 G HA3 0.521 4.496 3.960 0.026 0.000 0.294 125 G C -0.024 174.984 174.900 0.179 0.000 1.451 125 G CA -0.538 44.640 45.100 0.130 0.000 0.869 125 G HN 0.779 nan 8.290 nan 0.000 0.516 126 G N -0.841 108.036 108.800 0.128 0.000 3.042 126 G HA2 0.227 4.202 3.960 0.026 0.000 0.212 126 G HA3 0.227 4.202 3.960 0.026 0.000 0.212 126 G C 0.399 175.329 174.900 0.049 0.000 1.166 126 G CA 0.182 45.341 45.100 0.098 0.000 0.767 126 G HN 0.646 nan 8.290 nan 0.000 0.546 127 N N 0.168 118.882 118.700 0.023 0.000 2.675 127 N HA 0.291 5.047 4.740 0.026 0.000 0.254 127 N C -1.127 174.223 175.510 -0.266 0.000 1.224 127 N CA -0.511 52.503 53.050 -0.060 0.000 0.777 127 N CB 0.564 39.038 38.487 -0.022 0.000 1.256 127 N HN -0.065 nan 8.380 nan 0.000 0.531 128 I N 2.547 122.979 120.570 -0.230 0.000 2.291 128 I HA 0.210 4.396 4.170 0.026 0.000 0.290 128 I C 0.898 176.880 176.117 -0.225 0.000 1.050 128 I CA -0.428 60.640 61.300 -0.386 0.000 1.245 128 I CB 0.757 38.704 38.000 -0.087 0.000 1.405 128 I HN 0.448 nan 8.210 nan 0.000 0.478 129 T N 0.171 114.611 114.554 -0.189 0.000 2.862 129 T HA 0.207 4.572 4.350 0.026 0.000 0.276 129 T C 0.860 175.563 174.700 0.005 0.000 0.974 129 T CA -0.755 61.352 62.100 0.012 0.000 0.966 129 T CB 1.419 70.361 68.868 0.123 0.000 1.072 129 T HN 0.405 nan 8.240 nan 0.000 0.538 130 D N -0.212 120.182 120.400 -0.011 0.000 2.218 130 D HA -0.098 4.557 4.640 0.026 0.000 0.204 130 D C 1.726 177.983 176.300 -0.072 0.000 0.976 130 D CA 1.098 55.076 54.000 -0.037 0.000 0.853 130 D CB -0.106 40.678 40.800 -0.027 0.000 0.939 130 D HN 0.849 nan 8.370 nan 0.000 0.481 131 E N -0.275 119.886 120.200 -0.064 0.000 2.072 131 E HA -0.185 4.181 4.350 0.026 0.000 0.191 131 E C 1.721 178.149 176.600 -0.287 0.000 0.985 131 E CA 0.804 57.119 56.400 -0.142 0.000 0.801 131 E CB 0.101 29.721 29.700 -0.134 0.000 0.750 131 E HN 0.330 nan 8.360 nan 0.000 0.452 132 H N -0.191 118.625 119.070 -0.423 0.000 2.293 132 H HA -0.125 4.447 4.556 0.027 0.000 0.300 132 H C 2.187 176.848 175.328 -1.112 0.000 1.082 132 H CA 1.727 57.249 56.048 -0.877 0.000 1.308 132 H CB -0.446 28.794 29.762 -0.869 0.000 1.375 132 H HN 0.008 nan 8.280 nan 0.000 0.495 133 V N 0.872 120.512 119.914 -0.456 0.000 2.250 133 V HA -0.364 3.772 4.120 0.026 0.000 0.250 133 V C 2.611 178.605 176.094 -0.167 0.000 1.060 133 V CA 2.090 64.259 62.300 -0.218 0.000 1.030 133 V CB -1.210 30.575 31.823 -0.065 0.000 0.643 133 V HN 0.635 nan 8.190 nan 0.000 0.445 134 A N -0.650 122.071 122.820 -0.165 0.000 1.902 134 A HA -0.257 4.078 4.320 0.026 0.000 0.217 134 A C 2.171 179.686 177.584 -0.114 0.000 1.181 134 A CA 2.058 54.031 52.037 -0.107 0.000 0.623 134 A CB -0.544 18.398 19.000 -0.096 0.000 0.818 134 A HN 0.550 nan 8.150 nan 0.000 0.443 135 E N -0.442 119.626 120.200 -0.220 0.000 2.110 135 E HA -0.098 4.268 4.350 0.026 0.000 0.193 135 E C 1.610 178.201 176.600 -0.015 0.000 0.988 135 E CA 1.252 57.550 56.400 -0.171 0.000 0.804 135 E CB -0.427 29.099 29.700 -0.289 0.000 0.745 135 E HN 0.728 nan 8.360 nan 0.000 0.458 136 F N 0.473 120.375 119.950 -0.079 0.000 2.146 136 F HA -0.153 4.390 4.527 0.026 0.000 0.298 136 F C 2.207 177.983 175.800 -0.041 0.000 1.096 136 F CA 0.715 58.673 58.000 -0.069 0.000 1.275 136 F CB -0.069 38.881 39.000 -0.083 0.000 1.008 136 F HN -0.035 nan 8.300 nan 0.000 0.480 137 K N -0.005 120.482 120.400 0.146 0.000 2.057 137 K HA -0.107 4.229 4.320 0.026 0.000 0.206 137 K C 1.913 178.539 176.600 0.044 0.000 1.050 137 K CA 0.835 57.165 56.287 0.072 0.000 0.935 137 K CB -0.107 32.415 32.500 0.036 0.000 0.715 137 K HN 0.008 nan 8.250 nan 0.000 0.439 138 R N 0.910 121.427 120.500 0.029 0.000 2.276 138 R HA 0.072 4.427 4.340 0.026 0.000 0.203 138 R C 0.893 177.208 176.300 0.025 0.000 1.017 138 R CA 0.150 56.259 56.100 0.016 0.000 1.010 138 R CB -0.640 29.658 30.300 -0.003 0.000 0.900 138 R HN 0.010 nan 8.270 nan 0.000 0.469 139 S N 2.756 118.484 115.700 0.047 0.000 2.546 139 S HA 0.058 4.544 4.470 0.026 0.000 0.290 139 S C -1.228 173.392 174.600 0.034 0.000 1.290 139 S CA -1.112 57.117 58.200 0.048 0.000 1.069 139 S CB 0.800 64.047 63.200 0.078 0.000 0.846 139 S HN 0.095 nan 8.310 nan 0.000 0.495 140 P HA 0.012 nan 4.420 nan 0.000 0.234 140 P C 0.308 177.620 177.300 0.020 0.000 1.167 140 P CA 0.509 63.621 63.100 0.020 0.000 0.763 140 P CB -0.295 31.415 31.700 0.017 0.000 0.835 141 V N -4.603 115.323 119.914 0.020 0.000 2.919 141 V HA 0.690 4.826 4.120 0.026 0.000 0.316 141 V C -3.027 173.071 176.094 0.005 0.000 1.077 141 V CA -3.295 59.013 62.300 0.013 0.000 0.977 141 V CB 1.074 32.904 31.823 0.011 0.000 1.039 141 V HN -0.305 nan 8.190 nan 0.000 0.441 142 P HA 0.502 nan 4.420 nan 0.000 0.271 142 P C -0.837 176.435 177.300 -0.045 0.000 1.218 142 P CA 0.145 63.234 63.100 -0.019 0.000 0.780 142 P CB 0.419 32.101 31.700 -0.030 0.000 0.901 143 I N 1.731 122.265 120.570 -0.059 0.000 2.582 143 I HA 0.405 4.590 4.170 0.026 0.000 0.292 143 I C -0.773 175.263 176.117 -0.134 0.000 1.066 143 I CA -1.018 60.206 61.300 -0.126 0.000 1.053 143 I CB 2.394 40.265 38.000 -0.216 0.000 1.241 143 I HN -0.039 nan 8.210 nan 0.000 0.421 144 V N 6.384 126.216 119.914 -0.136 0.000 2.709 144 V HA 0.470 4.606 4.120 0.026 0.000 0.308 144 V C -0.245 175.800 176.094 -0.082 0.000 1.062 144 V CA -0.594 61.649 62.300 -0.095 0.000 0.901 144 V CB 2.340 34.116 31.823 -0.078 0.000 1.003 144 V HN 0.465 nan 8.190 nan 0.000 0.425 145 L N 3.775 124.972 121.223 -0.042 0.000 2.325 145 L HA 0.868 5.224 4.340 0.026 0.000 0.279 145 L C 0.267 177.176 176.870 0.066 0.000 1.054 145 L CA -0.309 54.552 54.840 0.035 0.000 0.804 145 L CB 1.602 43.703 42.059 0.070 0.000 1.200 145 L HN 0.768 nan 8.230 nan 0.000 0.436 146 A N 2.593 125.472 122.820 0.098 0.000 2.371 146 A HA 0.712 5.048 4.320 0.026 0.000 0.311 146 A C 0.508 178.207 177.584 0.192 0.000 1.068 146 A CA -0.017 52.083 52.037 0.105 0.000 0.744 146 A CB 1.527 20.556 19.000 0.049 0.000 1.239 146 A HN 1.184 nan 8.150 nan 0.000 0.435 147 A N 1.261 124.225 122.820 0.239 0.000 2.771 147 A HA -0.065 4.271 4.320 0.026 0.000 0.294 147 A C 0.593 178.368 177.584 0.318 0.000 1.500 147 A CA 1.518 53.780 52.037 0.376 0.000 0.829 147 A CB -2.298 16.982 19.000 0.466 0.000 0.998 147 A HN 1.549 nan 8.150 nan 0.000 0.526 148 S N -1.927 113.928 115.700 0.259 0.000 2.599 148 S HA 0.699 5.185 4.470 0.026 0.000 0.294 148 S C -0.167 174.537 174.600 0.173 0.000 1.094 148 S CA -0.360 57.956 58.200 0.193 0.000 0.931 148 S CB 2.280 65.619 63.200 0.231 0.000 1.093 148 S HN 0.781 nan 8.310 nan 0.000 0.488 149 V N 1.819 121.795 119.914 0.103 0.000 2.417 149 V HA 0.484 4.619 4.120 0.026 0.000 0.291 149 V C -0.196 175.948 176.094 0.084 0.000 1.024 149 V CA -0.423 61.933 62.300 0.095 0.000 0.861 149 V CB 1.471 33.313 31.823 0.033 0.000 0.985 149 V HN 0.904 nan 8.190 nan 0.000 0.436 150 E N 3.093 123.348 120.200 0.091 0.000 2.331 150 E HA 0.298 4.664 4.350 0.026 0.000 0.243 150 E C 0.522 177.157 176.600 0.059 0.000 0.925 150 E CA -0.238 56.207 56.400 0.076 0.000 0.760 150 E CB 1.179 30.942 29.700 0.104 0.000 1.254 150 E HN 0.757 nan 8.360 nan 0.000 0.419 151 E N 1.926 122.150 120.200 0.039 0.000 2.086 151 E HA -0.304 4.061 4.350 0.026 0.000 0.200 151 E C 1.709 178.327 176.600 0.029 0.000 1.012 151 E CA 1.748 58.166 56.400 0.031 0.000 0.812 151 E CB 0.158 29.868 29.700 0.017 0.000 0.743 151 E HN 0.599 nan 8.360 nan 0.000 0.453 152 Q N 0.723 120.539 119.800 0.026 0.000 2.291 152 Q HA -0.170 4.186 4.340 0.026 0.000 0.206 152 Q C -0.043 175.975 176.000 0.029 0.000 0.976 152 Q CA 0.890 56.707 55.803 0.022 0.000 0.875 152 Q CB -0.461 28.287 28.738 0.017 0.000 0.927 152 Q HN 0.346 nan 8.270 nan 0.000 0.450 153 E N 0.907 121.133 120.200 0.044 0.000 2.210 153 E HA -0.231 4.135 4.350 0.026 0.000 0.201 153 E C -0.166 176.456 176.600 0.038 0.000 1.339 153 E CA 0.745 57.174 56.400 0.049 0.000 0.699 153 E CB -0.877 28.849 29.700 0.044 0.000 1.126 153 E HN 0.642 nan 8.360 nan 0.000 0.355 154 E N -0.774 119.452 120.200 0.043 0.000 2.391 154 E HA 0.036 4.402 4.350 0.026 0.000 0.206 154 E C 0.272 176.892 176.600 0.034 0.000 0.851 154 E CA 0.179 56.593 56.400 0.024 0.000 1.059 154 E CB 0.563 30.276 29.700 0.021 0.000 1.065 154 E HN 0.046 nan 8.360 nan 0.000 0.512 155 T N 4.718 119.316 114.554 0.073 0.000 2.832 155 T HA 0.167 4.533 4.350 0.026 0.000 0.296 155 T C -2.460 172.279 174.700 0.064 0.000 0.968 155 T CA -1.353 60.793 62.100 0.077 0.000 1.107 155 T CB 1.095 70.041 68.868 0.130 0.000 0.916 155 T HN -0.021 nan 8.240 nan 0.000 0.517 156 P HA 0.116 nan 4.420 nan 0.000 0.262 156 P C -0.620 176.708 177.300 0.046 0.000 1.182 156 P CA -0.042 63.118 63.100 0.099 0.000 0.761 156 P CB 0.478 32.259 31.700 0.136 0.000 0.795 157 S N 1.911 117.645 115.700 0.057 0.000 2.579 157 S HA 0.607 5.093 4.470 0.026 0.000 0.272 157 S C -1.158 173.474 174.600 0.053 0.000 1.141 157 S CA -0.733 57.499 58.200 0.054 0.000 0.843 157 S CB 1.488 64.737 63.200 0.083 0.000 1.122 157 S HN 0.132 nan 8.310 nan 0.000 0.468 158 V N 1.457 121.404 119.914 0.055 0.000 2.531 158 V HA 0.973 5.109 4.120 0.026 0.000 0.301 158 V C 0.375 176.521 176.094 0.087 0.000 1.034 158 V CA 0.337 62.666 62.300 0.048 0.000 0.865 158 V CB 0.689 32.522 31.823 0.016 0.000 0.995 158 V HN 1.538 nan 8.190 nan 0.000 0.424 159 A N 4.838 127.705 122.820 0.080 0.000 2.809 159 A HA 0.912 5.248 4.320 0.026 0.000 0.310 159 A C -1.232 176.341 177.584 -0.019 0.000 1.138 159 A CA -0.310 51.785 52.037 0.096 0.000 0.610 159 A CB 0.956 20.092 19.000 0.227 0.000 1.432 159 A HN 1.055 nan 8.150 nan 0.000 0.597 160 I N -2.720 117.722 120.570 -0.214 0.000 3.237 160 I HA 0.714 4.900 4.170 0.026 0.000 0.308 160 I C -0.761 175.148 176.117 -0.347 0.000 1.093 160 I CA -0.675 60.484 61.300 -0.235 0.000 1.001 160 I CB 1.656 39.506 38.000 -0.250 0.000 1.245 160 I HN 0.430 nan 8.210 nan 0.000 0.485 161 D N 0.879 121.177 120.400 -0.170 0.000 2.468 161 D HA 0.205 4.861 4.640 0.026 0.000 0.218 161 D C 0.464 176.657 176.300 -0.177 0.000 1.155 161 D CA -0.042 53.900 54.000 -0.097 0.000 0.924 161 D CB 0.085 40.911 40.800 0.043 0.000 1.029 161 D HN 0.528 nan 8.370 nan 0.000 0.515 162 Y N 1.403 121.729 120.300 0.043 0.000 2.224 162 Y HA -0.149 4.416 4.550 0.026 0.000 0.289 162 Y C 2.334 178.236 175.900 0.003 0.000 1.146 162 Y CA 0.833 58.959 58.100 0.043 0.000 1.182 162 Y CB 0.027 38.475 38.460 -0.020 0.000 0.983 162 Y HN 0.391 nan 8.280 nan 0.000 0.524 163 E N 0.541 120.824 120.200 0.138 0.000 2.038 163 E HA -0.234 4.132 4.350 0.026 0.000 0.195 163 E C 2.041 178.692 176.600 0.085 0.000 1.000 163 E CA 1.361 57.810 56.400 0.081 0.000 0.803 163 E CB -0.076 29.656 29.700 0.053 0.000 0.750 163 E HN 0.455 nan 8.360 nan 0.000 0.448 164 Q N 0.057 119.891 119.800 0.057 0.000 2.061 164 Q HA -0.132 4.224 4.340 0.026 0.000 0.204 164 Q C 2.142 178.217 176.000 0.126 0.000 0.984 164 Q CA 1.504 57.374 55.803 0.111 0.000 0.846 164 Q CB -0.570 28.265 28.738 0.162 0.000 0.902 164 Q HN 0.345 nan 8.270 nan 0.000 0.421 165 A N 1.231 123.934 122.820 -0.194 0.000 1.892 165 A HA -0.203 4.133 4.320 0.026 0.000 0.218 165 A C 2.072 179.731 177.584 0.126 0.000 1.188 165 A CA 1.526 53.410 52.037 -0.254 0.000 0.631 165 A CB -0.650 18.132 19.000 -0.363 0.000 0.822 165 A HN 0.311 nan 8.150 nan 0.000 0.447 166 I N -1.629 119.066 120.570 0.208 0.000 2.179 166 I HA -0.227 3.959 4.170 0.026 0.000 0.242 166 I C 2.432 178.612 176.117 0.106 0.000 1.088 166 I CA 1.765 63.155 61.300 0.150 0.000 1.357 166 I CB -1.514 36.474 38.000 -0.020 0.000 1.051 166 I HN 0.604 nan 8.210 nan 0.000 0.409 167 Y N 2.611 122.925 120.300 0.023 0.000 2.081 167 Y HA -0.320 4.244 4.550 0.023 0.000 0.280 167 Y C 2.317 178.241 175.900 0.040 0.000 1.163 167 Y CA 2.084 60.196 58.100 0.019 0.000 1.135 167 Y CB -0.405 38.066 38.460 0.019 0.000 0.970 167 Y HN 0.225 nan 8.280 nan 0.000 0.498 168 D N 0.409 120.869 120.400 0.101 0.000 2.123 168 D HA -0.226 4.430 4.640 0.026 0.000 0.196 168 D C 2.326 178.593 176.300 -0.055 0.000 0.992 168 D CA 1.644 55.655 54.000 0.017 0.000 0.833 168 D CB -0.753 40.164 40.800 0.194 0.000 0.954 168 D HN 0.531 nan 8.370 nan 0.000 0.455 169 A N 0.724 123.547 122.820 0.006 0.000 1.902 169 A HA -0.142 4.194 4.320 0.026 0.000 0.217 169 A C 2.584 180.152 177.584 -0.025 0.000 1.181 169 A CA 1.397 53.442 52.037 0.013 0.000 0.623 169 A CB -0.748 18.296 19.000 0.073 0.000 0.818 169 A HN 0.159 nan 8.150 nan 0.000 0.443 170 V N 0.265 120.142 119.914 -0.061 0.000 2.358 170 V HA -0.251 3.885 4.120 0.026 0.000 0.246 170 V C 2.521 178.528 176.094 -0.144 0.000 1.047 170 V CA 2.296 64.551 62.300 -0.074 0.000 1.035 170 V CB -0.686 31.091 31.823 -0.077 0.000 0.658 170 V HN 0.694 nan 8.190 nan 0.000 0.452 171 K N 0.121 120.346 120.400 -0.292 0.000 2.032 171 K HA -0.234 4.101 4.320 0.026 0.000 0.209 171 K C 2.247 178.771 176.600 -0.126 0.000 1.048 171 K CA 1.970 58.085 56.287 -0.286 0.000 0.927 171 K CB -0.297 31.921 32.500 -0.471 0.000 0.712 171 K HN 0.437 nan 8.250 nan 0.000 0.441 172 L N 1.245 122.414 121.223 -0.090 0.000 1.971 172 L HA -0.237 4.119 4.340 0.026 0.000 0.215 172 L C 2.257 179.134 176.870 0.011 0.000 1.072 172 L CA 1.483 56.307 54.840 -0.027 0.000 0.758 172 L CB -0.316 41.737 42.059 -0.011 0.000 0.889 172 L HN 0.270 nan 8.230 nan 0.000 0.433 173 L N -1.024 120.215 121.223 0.026 0.000 2.043 173 L HA -0.258 4.098 4.340 0.026 0.000 0.212 173 L C 2.473 179.435 176.870 0.153 0.000 1.075 173 L CA 1.245 56.154 54.840 0.116 0.000 0.752 173 L CB -0.662 41.412 42.059 0.025 0.000 0.891 173 L HN 0.203 nan 8.230 nan 0.000 0.432 174 V N -0.373 119.569 119.914 0.048 0.000 2.307 174 V HA -0.276 3.860 4.120 0.026 0.000 0.245 174 V C 1.943 178.041 176.094 0.006 0.000 1.045 174 V CA 1.870 64.186 62.300 0.027 0.000 1.024 174 V CB -0.519 31.289 31.823 -0.024 0.000 0.651 174 V HN 0.424 nan 8.190 nan 0.000 0.449 175 D N -0.009 120.387 120.400 -0.007 0.000 2.354 175 D HA -0.125 4.531 4.640 0.026 0.000 0.216 175 D C 1.943 178.234 176.300 -0.015 0.000 0.970 175 D CA 0.939 54.931 54.000 -0.012 0.000 0.905 175 D CB -0.136 40.657 40.800 -0.013 0.000 0.903 175 D HN 0.444 nan 8.370 nan 0.000 0.508 176 K N -0.880 119.515 120.400 -0.007 0.000 2.374 176 K HA 0.220 4.556 4.320 0.026 0.000 0.196 176 K C 1.147 177.659 176.600 -0.147 0.000 1.023 176 K CA 0.517 56.777 56.287 -0.045 0.000 1.103 176 K CB 1.353 33.858 32.500 0.008 0.000 0.848 176 K HN 0.140 nan 8.250 nan 0.000 0.528 177 G N 1.449 110.173 108.800 -0.128 0.000 2.184 177 G HA2 -0.169 3.806 3.960 0.026 0.000 0.206 177 G HA3 -0.169 3.806 3.960 0.026 0.000 0.206 177 G C -0.153 174.629 174.900 -0.197 0.000 0.995 177 G CA -0.474 44.526 45.100 -0.166 0.000 0.651 177 G HN 0.325 nan 8.290 nan 0.000 0.511 178 H N 0.715 119.770 119.070 -0.026 0.000 2.764 178 H HA 0.446 5.017 4.556 0.025 0.000 0.341 178 H C 1.037 176.343 175.328 -0.035 0.000 1.072 178 H CA 1.203 57.229 56.048 -0.036 0.000 1.444 178 H CB 1.499 31.236 29.762 -0.042 0.000 1.458 178 H HN 0.154 nan 8.280 nan 0.000 0.572 179 T N 1.069 115.674 114.554 0.085 0.000 3.019 179 T HA 0.001 4.367 4.350 0.026 0.000 0.247 179 T C 0.168 174.887 174.700 0.031 0.000 0.992 179 T CA 0.146 62.275 62.100 0.049 0.000 1.036 179 T CB 0.485 69.379 68.868 0.043 0.000 1.063 179 T HN 0.522 nan 8.240 nan 0.000 0.476 180 D N 2.273 122.655 120.400 -0.030 0.000 2.499 180 D HA 0.357 5.012 4.640 0.026 0.000 0.225 180 D C -0.672 175.356 176.300 -0.453 0.000 1.124 180 D CA -0.002 53.835 54.000 -0.271 0.000 0.938 180 D CB 0.612 41.275 40.800 -0.228 0.000 1.014 180 D HN 0.390 nan 8.370 nan 0.000 0.517 181 I N 1.282 121.661 120.570 -0.318 0.000 2.377 181 I HA 0.450 4.635 4.170 0.026 0.000 0.293 181 I C 0.399 176.477 176.117 -0.064 0.000 0.987 181 I CA -0.810 60.385 61.300 -0.175 0.000 1.185 181 I CB 1.738 39.738 38.000 -0.000 0.000 1.341 181 I HN 0.142 nan 8.210 nan 0.000 0.455 182 A N 6.655 129.431 122.820 -0.073 0.000 2.320 182 A HA 0.709 5.044 4.320 0.026 0.000 0.334 182 A C -1.203 176.450 177.584 0.115 0.000 1.147 182 A CA -0.427 51.644 52.037 0.056 0.000 0.820 182 A CB 1.029 20.012 19.000 -0.028 0.000 1.218 182 A HN 0.695 nan 8.150 nan 0.000 0.482 183 F N 2.449 122.266 119.950 -0.222 0.000 2.499 183 F HA 0.550 5.091 4.527 0.023 0.000 0.333 183 F C -1.012 174.667 175.800 -0.201 0.000 1.138 183 F CA -0.812 56.984 58.000 -0.341 0.000 0.945 183 F CB 1.599 40.074 39.000 -0.876 0.000 1.181 183 F HN 0.298 nan 8.300 nan 0.000 0.435 184 V N 6.480 126.090 119.914 -0.505 0.000 2.304 184 V HA 0.234 4.370 4.120 0.026 0.000 0.269 184 V C 0.154 175.665 176.094 -0.971 0.000 1.036 184 V CA -0.223 61.733 62.300 -0.573 0.000 0.840 184 V CB 0.669 32.342 31.823 -0.251 0.000 1.036 184 V HN 0.836 nan 8.190 nan 0.000 0.466 185 S N 4.395 119.371 115.700 -1.207 0.000 2.694 185 S HA 0.814 5.300 4.470 0.026 0.000 0.278 185 S C 0.444 174.762 174.600 -0.470 0.000 1.152 185 S CA -0.048 57.579 58.200 -0.955 0.000 1.010 185 S CB 1.689 64.410 63.200 -0.798 0.000 1.104 185 S HN 0.764 nan 8.310 nan 0.000 0.547 186 G N -0.146 108.448 108.800 -0.345 0.000 2.568 186 G HA2 0.590 4.566 3.960 0.026 0.000 0.293 186 G HA3 0.590 4.566 3.960 0.026 0.000 0.293 186 G C -2.863 171.765 174.900 -0.452 0.000 1.347 186 G CA -2.118 42.627 45.100 -0.593 0.000 1.039 186 G HN 0.650 nan 8.290 nan 0.000 0.523 187 P HA -0.029 nan 4.420 nan 0.000 0.261 187 P C 0.885 178.085 177.300 -0.167 0.000 1.183 187 P CA 0.208 63.144 63.100 -0.273 0.000 0.761 187 P CB 0.606 32.167 31.700 -0.232 0.000 0.785 188 M N 2.839 122.364 119.600 -0.125 0.000 2.549 188 M HA -0.081 4.415 4.480 0.026 0.000 0.260 188 M C 1.852 178.125 176.300 -0.045 0.000 1.076 188 M CA 0.987 56.246 55.300 -0.068 0.000 1.090 188 M CB -1.509 31.064 32.600 -0.045 0.000 1.418 188 M HN 0.388 nan 8.290 nan 0.000 0.486 189 A N 0.078 122.865 122.820 -0.054 0.000 2.168 189 A HA -0.047 4.288 4.320 0.026 0.000 0.215 189 A C 0.728 178.297 177.584 -0.024 0.000 1.152 189 A CA 0.539 52.555 52.037 -0.034 0.000 0.716 189 A CB -0.327 18.653 19.000 -0.034 0.000 0.794 189 A HN 0.487 nan 8.150 nan 0.000 0.465 190 E N -0.139 120.043 120.200 -0.029 0.000 2.146 190 E HA 0.226 4.592 4.350 0.026 0.000 0.282 190 E C -1.987 174.602 176.600 -0.018 0.000 0.989 190 E CA -2.190 54.203 56.400 -0.013 0.000 0.799 190 E CB 1.160 30.866 29.700 0.009 0.000 1.088 190 E HN 0.051 nan 8.360 nan 0.000 0.397 191 P HA -0.227 nan 4.420 nan 0.000 0.217 191 P C 1.260 178.543 177.300 -0.029 0.000 1.151 191 P CA 1.060 64.151 63.100 -0.015 0.000 0.849 191 P CB 0.168 31.862 31.700 -0.010 0.000 0.787 192 I N -1.454 119.078 120.570 -0.064 0.000 2.423 192 I HA -0.303 3.883 4.170 0.026 0.000 0.254 192 I C 1.445 177.498 176.117 -0.106 0.000 1.151 192 I CA 1.794 63.006 61.300 -0.147 0.000 1.421 192 I CB -0.095 37.724 38.000 -0.302 0.000 1.079 192 I HN -0.031 nan 8.210 nan 0.000 0.431 193 N N 0.000 118.674 118.700 -0.044 0.000 2.322 193 N HA -0.065 4.691 4.740 0.026 0.000 0.186 193 N C 1.935 177.478 175.510 0.056 0.000 1.037 193 N CA 0.520 53.580 53.050 0.017 0.000 0.869 193 N CB -0.162 38.316 38.487 -0.016 0.000 1.036 193 N HN 0.129 nan 8.380 nan 0.000 0.439 194 R N 0.550 121.065 120.500 0.024 0.000 2.090 194 R HA 0.118 4.473 4.340 0.026 0.000 0.228 194 R C 1.136 177.448 176.300 0.020 0.000 1.110 194 R CA 1.272 57.391 56.100 0.032 0.000 0.973 194 R CB 0.110 30.418 30.300 0.014 0.000 0.869 194 R HN 0.110 nan 8.270 nan 0.000 0.440 195 S N -0.333 115.372 115.700 0.008 0.000 2.503 195 S HA 0.144 4.630 4.470 0.026 0.000 0.215 195 S C 0.959 175.565 174.600 0.009 0.000 1.003 195 S CA 0.097 58.300 58.200 0.005 0.000 0.910 195 S CB 0.459 63.662 63.200 0.004 0.000 0.790 195 S HN 0.186 nan 8.310 nan 0.000 0.514 196 K N 1.544 121.950 120.400 0.010 0.000 2.378 196 K HA 0.330 4.666 4.320 0.026 0.000 0.222 196 K C 1.664 178.271 176.600 0.011 0.000 1.178 196 K CA 0.295 56.598 56.287 0.027 0.000 0.827 196 K CB -0.620 31.913 32.500 0.054 0.000 1.412 196 K HN 0.020 nan 8.250 nan 0.000 0.443 197 K N 1.349 121.737 120.400 -0.019 0.000 2.063 197 K HA -0.093 4.243 4.320 0.026 0.000 0.208 197 K C 2.049 178.538 176.600 -0.186 0.000 1.048 197 K CA 1.049 57.274 56.287 -0.103 0.000 0.928 197 K CB -0.193 32.258 32.500 -0.082 0.000 0.713 197 K HN -0.070 nan 8.250 nan 0.000 0.442 198 L N 1.289 122.506 121.223 -0.010 0.000 2.141 198 L HA -0.138 4.218 4.340 0.026 0.000 0.209 198 L C 2.017 178.900 176.870 0.021 0.000 1.094 198 L CA 1.657 56.527 54.840 0.050 0.000 0.763 198 L CB -0.281 41.876 42.059 0.163 0.000 0.908 198 L HN 0.102 nan 8.230 nan 0.000 0.437 199 Q N -0.327 119.468 119.800 -0.009 0.000 2.123 199 Q HA -0.010 4.346 4.340 0.026 0.000 0.199 199 Q C 2.162 178.163 176.000 0.003 0.000 0.966 199 Q CA 1.426 57.214 55.803 -0.025 0.000 0.845 199 Q CB -0.855 27.871 28.738 -0.020 0.000 0.907 199 Q HN 0.595 nan 8.270 nan 0.000 0.439 200 G N -0.508 108.305 108.800 0.022 0.000 2.422 200 G HA2 -0.279 3.697 3.960 0.026 0.000 0.218 200 G HA3 -0.279 3.697 3.960 0.026 0.000 0.218 200 G C 1.402 176.366 174.900 0.107 0.000 1.140 200 G CA 0.638 45.792 45.100 0.090 0.000 0.775 200 G HN 0.433 nan 8.290 nan 0.000 0.545 201 Y N 1.344 121.563 120.300 -0.134 0.000 2.163 201 Y HA -0.019 4.545 4.550 0.024 0.000 0.288 201 Y C 2.833 178.723 175.900 -0.017 0.000 1.136 201 Y CA 2.044 60.063 58.100 -0.136 0.000 1.147 201 Y CB -0.040 38.248 38.460 -0.285 0.000 0.987 201 Y HN 0.093 nan 8.280 nan 0.000 0.509 202 K N 0.094 120.463 120.400 -0.052 0.000 2.032 202 K HA -0.236 4.100 4.320 0.026 0.000 0.209 202 K C 2.342 178.882 176.600 -0.100 0.000 1.048 202 K CA 1.729 57.909 56.287 -0.178 0.000 0.927 202 K CB -0.292 32.043 32.500 -0.274 0.000 0.712 202 K HN 0.281 nan 8.250 nan 0.000 0.441 203 R N 0.780 121.271 120.500 -0.015 0.000 2.081 203 R HA -0.142 4.214 4.340 0.026 0.000 0.235 203 R C 2.243 178.632 176.300 0.148 0.000 1.131 203 R CA 1.401 57.538 56.100 0.061 0.000 0.960 203 R CB -0.206 30.137 30.300 0.072 0.000 0.856 203 R HN 0.212 nan 8.270 nan 0.000 0.436 204 A N 1.070 123.983 122.820 0.156 0.000 1.877 204 A HA -0.136 4.200 4.320 0.026 0.000 0.216 204 A C 2.192 179.740 177.584 -0.060 0.000 1.186 204 A CA 1.223 53.264 52.037 0.007 0.000 0.620 204 A CB -0.558 18.313 19.000 -0.215 0.000 0.822 204 A HN 0.324 nan 8.150 nan 0.000 0.443 205 L N -0.769 120.376 121.223 -0.131 0.000 1.994 205 L HA -0.214 4.142 4.340 0.026 0.000 0.208 205 L C 2.752 179.607 176.870 -0.026 0.000 1.071 205 L CA 1.910 56.685 54.840 -0.107 0.000 0.745 205 L CB -0.648 41.309 42.059 -0.170 0.000 0.892 205 L HN 0.616 nan 8.230 nan 0.000 0.431 206 E N 0.561 120.756 120.200 -0.009 0.000 2.118 206 E HA -0.315 4.051 4.350 0.026 0.000 0.195 206 E C 2.011 178.628 176.600 0.029 0.000 0.992 206 E CA 1.699 58.110 56.400 0.019 0.000 0.804 206 E CB 0.035 29.743 29.700 0.014 0.000 0.741 206 E HN 0.507 nan 8.360 nan 0.000 0.458 207 E N -0.505 119.723 120.200 0.046 0.000 2.208 207 E HA -0.075 4.291 4.350 0.026 0.000 0.193 207 E C 1.386 178.011 176.600 0.042 0.000 0.988 207 E CA 0.775 57.213 56.400 0.064 0.000 0.828 207 E CB -0.009 29.775 29.700 0.140 0.000 0.763 207 E HN 0.302 nan 8.360 nan 0.000 0.478 208 A N 0.408 123.240 122.820 0.020 0.000 2.307 208 A HA 0.117 4.453 4.320 0.026 0.000 0.218 208 A C 0.205 177.797 177.584 0.013 0.000 1.228 208 A CA 0.288 52.330 52.037 0.008 0.000 0.857 208 A CB -0.480 18.512 19.000 -0.012 0.000 0.897 208 A HN 0.478 nan 8.150 nan 0.000 0.495 209 N N -1.177 117.534 118.700 0.019 0.000 2.758 209 N HA -0.129 4.627 4.740 0.026 0.000 0.248 209 N C -1.018 174.507 175.510 0.026 0.000 1.076 209 N CA 0.315 53.378 53.050 0.022 0.000 0.696 209 N CB -1.179 37.320 38.487 0.020 0.000 0.979 209 N HN 0.484 nan 8.380 nan 0.000 0.550 210 L N 0.458 121.697 121.223 0.027 0.000 2.346 210 L HA 0.654 5.010 4.340 0.026 0.000 0.274 210 L C -1.854 175.052 176.870 0.059 0.000 1.007 210 L CA -1.808 53.055 54.840 0.039 0.000 0.818 210 L CB 1.401 43.477 42.059 0.028 0.000 1.284 210 L HN -0.125 nan 8.230 nan 0.000 0.424 211 P HA 0.063 nan 4.420 nan 0.000 0.275 211 P C -1.046 176.339 177.300 0.141 0.000 1.228 211 P CA -0.294 62.862 63.100 0.094 0.000 0.786 211 P CB 0.862 32.598 31.700 0.060 0.000 0.927 212 F N 3.575 123.545 119.950 0.034 0.000 2.375 212 F HA 0.343 4.872 4.527 0.004 0.000 0.362 212 F C -0.200 175.651 175.800 0.086 0.000 1.129 212 F CA -0.881 57.157 58.000 0.065 0.000 1.154 212 F CB -0.125 38.911 39.000 0.060 0.000 1.205 212 F HN 0.166 nan 8.300 nan 0.000 0.513 213 N N 4.791 123.194 118.700 -0.496 0.000 2.446 213 N HA 0.152 4.907 4.740 0.026 0.000 0.265 213 N C 0.745 175.862 175.510 -0.655 0.000 0.975 213 N CA -0.245 52.472 53.050 -0.555 0.000 0.928 213 N CB 0.845 39.087 38.487 -0.409 0.000 1.160 213 N HN 0.750 nan 8.380 nan 0.000 0.495 214 E N 1.671 121.469 120.200 -0.670 0.000 2.187 214 E HA -0.286 4.079 4.350 0.026 0.000 0.199 214 E C 0.737 177.228 176.600 -0.182 0.000 1.004 214 E CA 1.391 57.575 56.400 -0.359 0.000 0.813 214 E CB 0.213 29.808 29.700 -0.174 0.000 0.736 214 E HN 0.728 nan 8.360 nan 0.000 0.468 215 Q N -0.694 118.942 119.800 -0.272 0.000 2.297 215 Q HA -0.130 4.226 4.340 0.026 0.000 0.208 215 Q C 1.217 177.159 176.000 -0.096 0.000 0.981 215 Q CA 0.899 56.560 55.803 -0.236 0.000 0.876 215 Q CB -0.084 28.401 28.738 -0.421 0.000 0.921 215 Q HN 0.402 nan 8.270 nan 0.000 0.446 216 F N 0.292 120.223 119.950 -0.031 0.000 2.664 216 F HA 0.156 4.702 4.527 0.031 0.000 0.301 216 F C -0.018 175.803 175.800 0.035 0.000 1.126 216 F CA -0.696 57.320 58.000 0.027 0.000 1.373 216 F CB 0.911 39.974 39.000 0.105 0.000 1.042 216 F HN -0.200 nan 8.300 nan 0.000 0.535 217 V N 0.863 120.876 119.914 0.164 0.000 2.483 217 V HA 0.656 4.792 4.120 0.026 0.000 0.297 217 V C -0.196 175.909 176.094 0.019 0.000 1.027 217 V CA -0.871 61.460 62.300 0.052 0.000 0.855 217 V CB 1.349 33.235 31.823 0.106 0.000 0.995 217 V HN 0.102 nan 8.190 nan 0.000 0.424 218 A N 3.637 126.414 122.820 -0.071 0.000 2.337 218 A HA 0.791 5.126 4.320 0.026 0.000 0.329 218 A C -0.397 177.054 177.584 -0.222 0.000 1.146 218 A CA -0.613 51.381 52.037 -0.072 0.000 0.800 218 A CB 1.234 20.248 19.000 0.023 0.000 1.220 218 A HN 0.827 nan 8.150 nan 0.000 0.472 219 E N 1.768 121.835 120.200 -0.221 0.000 2.109 219 E HA 0.506 4.871 4.350 0.026 0.000 0.278 219 E C 0.290 176.740 176.600 -0.250 0.000 0.954 219 E CA -0.317 55.932 56.400 -0.250 0.000 0.779 219 E CB 1.038 30.616 29.700 -0.203 0.000 1.093 219 E HN 0.805 nan 8.360 nan 0.000 0.401 220 G N 2.441 111.068 108.800 -0.289 0.000 2.705 220 G HA2 0.240 4.216 3.960 0.026 0.000 0.299 220 G HA3 0.240 4.216 3.960 0.026 0.000 0.299 220 G C -0.305 174.395 174.900 -0.334 0.000 1.315 220 G CA -0.494 44.451 45.100 -0.258 0.000 1.045 220 G HN 0.689 nan 8.290 nan 0.000 0.517 221 D N -3.045 117.178 120.400 -0.294 0.000 2.650 221 D HA 0.143 4.799 4.640 0.026 0.000 0.265 221 D C 0.069 176.195 176.300 -0.289 0.000 1.339 221 D CA -0.827 52.949 54.000 -0.374 0.000 0.816 221 D CB -0.154 40.533 40.800 -0.187 0.000 1.091 221 D HN 0.323 nan 8.370 nan 0.000 0.483 222 Y N -1.699 118.558 120.300 -0.071 0.000 4.779 222 Y HA -0.291 4.275 4.550 0.027 0.000 0.284 222 Y C 0.890 176.784 175.900 -0.010 0.000 0.973 222 Y CA 0.669 58.737 58.100 -0.054 0.000 1.792 222 Y CB -2.302 36.129 38.460 -0.049 0.000 1.120 222 Y HN 0.181 nan 8.280 nan 0.000 0.450 223 T N 0.235 114.859 114.554 0.116 0.000 2.918 223 T HA 0.144 4.510 4.350 0.026 0.000 0.302 223 T C 1.063 175.830 174.700 0.112 0.000 1.045 223 T CA 0.298 62.466 62.100 0.114 0.000 1.114 223 T CB 0.652 69.563 68.868 0.073 0.000 0.965 223 T HN 0.302 nan 8.240 nan 0.000 0.540 224 Y N 2.646 122.963 120.300 0.027 0.000 2.274 224 Y HA -0.156 4.410 4.550 0.027 0.000 0.290 224 Y C 2.030 177.936 175.900 0.010 0.000 1.145 224 Y CA 1.726 59.835 58.100 0.016 0.000 1.203 224 Y CB 0.061 38.537 38.460 0.027 0.000 0.984 224 Y HN 0.681 nan 8.280 nan 0.000 0.533 225 D N -0.434 120.009 120.400 0.071 0.000 2.117 225 D HA -0.180 4.476 4.640 0.026 0.000 0.198 225 D C 2.451 178.695 176.300 -0.094 0.000 0.982 225 D CA 1.750 55.738 54.000 -0.021 0.000 0.828 225 D CB -0.452 40.382 40.800 0.057 0.000 0.967 225 D HN 0.528 nan 8.370 nan 0.000 0.464 226 S N 0.325 115.982 115.700 -0.071 0.000 2.383 226 S HA -0.108 4.377 4.470 0.026 0.000 0.229 226 S C 2.237 176.761 174.600 -0.127 0.000 1.030 226 S CA 1.458 59.600 58.200 -0.097 0.000 1.002 226 S CB -0.884 62.254 63.200 -0.102 0.000 0.829 226 S HN 0.251 nan 8.310 nan 0.000 0.467 227 G N 1.509 110.214 108.800 -0.158 0.000 2.408 227 G HA2 -0.027 3.949 3.960 0.026 0.000 0.217 227 G HA3 -0.027 3.949 3.960 0.026 0.000 0.217 227 G C 1.336 176.117 174.900 -0.199 0.000 1.150 227 G CA 0.818 45.810 45.100 -0.180 0.000 0.776 227 G HN 0.422 nan 8.290 nan 0.000 0.542 228 L N 0.851 121.914 121.223 -0.268 0.000 1.989 228 L HA -0.042 4.314 4.340 0.026 0.000 0.211 228 L C 2.837 179.645 176.870 -0.102 0.000 1.071 228 L CA 1.893 56.609 54.840 -0.208 0.000 0.749 228 L CB -0.715 41.215 42.059 -0.216 0.000 0.890 228 L HN 0.365 nan 8.230 nan 0.000 0.431 229 E N -1.137 119.012 120.200 -0.085 0.000 2.106 229 E HA -0.174 4.192 4.350 0.026 0.000 0.192 229 E C 2.180 178.770 176.600 -0.016 0.000 0.984 229 E CA 0.914 57.288 56.400 -0.043 0.000 0.806 229 E CB -0.267 29.402 29.700 -0.052 0.000 0.750 229 E HN 0.539 nan 8.360 nan 0.000 0.458 230 A N 1.696 124.487 122.820 -0.048 0.000 1.883 230 A HA -0.208 4.127 4.320 0.026 0.000 0.217 230 A C 2.241 179.842 177.584 0.029 0.000 1.186 230 A CA 1.362 53.388 52.037 -0.017 0.000 0.624 230 A CB -0.705 18.248 19.000 -0.078 0.000 0.822 230 A HN 0.258 nan 8.150 nan 0.000 0.444 231 L N -0.446 120.765 121.223 -0.020 0.000 1.994 231 L HA -0.238 4.117 4.340 0.026 0.000 0.208 231 L C 2.581 179.452 176.870 0.001 0.000 1.071 231 L CA 2.487 57.317 54.840 -0.017 0.000 0.745 231 L CB -0.559 41.478 42.059 -0.036 0.000 0.892 231 L HN 0.498 nan 8.230 nan 0.000 0.431 232 Q N -1.530 118.275 119.800 0.008 0.000 2.181 232 Q HA -0.288 4.068 4.340 0.026 0.000 0.205 232 Q C 2.076 178.099 176.000 0.038 0.000 0.980 232 Q CA 1.737 57.550 55.803 0.016 0.000 0.862 232 Q CB -0.361 28.386 28.738 0.015 0.000 0.905 232 Q HN 0.709 nan 8.270 nan 0.000 0.429 233 H N 0.519 119.571 119.070 -0.029 0.000 2.299 233 H HA -0.065 4.506 4.556 0.024 0.000 0.302 233 H C 1.696 177.020 175.328 -0.006 0.000 1.078 233 H CA 1.599 57.632 56.048 -0.024 0.000 1.323 233 H CB -0.236 29.503 29.762 -0.039 0.000 1.381 233 H HN 0.138 nan 8.280 nan 0.000 0.498 234 L N -0.429 120.671 121.223 -0.205 0.000 2.131 234 L HA -0.148 4.208 4.340 0.026 0.000 0.210 234 L C 2.042 178.849 176.870 -0.105 0.000 1.092 234 L CA 0.923 55.648 54.840 -0.191 0.000 0.759 234 L CB -0.316 41.722 42.059 -0.035 0.000 0.903 234 L HN 0.382 nan 8.230 nan 0.000 0.435 235 M N -1.398 118.162 119.600 -0.065 0.000 2.659 235 M HA -0.026 4.470 4.480 0.026 0.000 0.243 235 M C 1.969 178.245 176.300 -0.041 0.000 1.111 235 M CA 0.856 56.136 55.300 -0.034 0.000 1.070 235 M CB -0.636 31.954 32.600 -0.018 0.000 1.525 235 M HN 0.054 nan 8.290 nan 0.000 0.517 236 S N 0.167 115.821 115.700 -0.078 0.000 2.524 236 S HA 0.152 4.638 4.470 0.026 0.000 0.216 236 S C 0.645 175.201 174.600 -0.073 0.000 0.987 236 S CA -0.207 57.955 58.200 -0.063 0.000 0.909 236 S CB 0.169 63.337 63.200 -0.054 0.000 0.781 236 S HN 0.185 nan 8.310 nan 0.000 0.521 237 L N 2.291 123.457 121.223 -0.095 0.000 2.467 237 L HA 0.134 4.490 4.340 0.026 0.000 0.270 237 L C 1.476 178.330 176.870 -0.027 0.000 1.205 237 L CA 0.487 55.283 54.840 -0.074 0.000 0.828 237 L CB 0.212 42.238 42.059 -0.056 0.000 1.101 237 L HN 0.039 nan 8.230 nan 0.000 0.479 238 D N 0.876 121.258 120.400 -0.030 0.000 2.117 238 D HA -0.093 4.563 4.640 0.026 0.000 0.197 238 D C 0.218 176.527 176.300 0.014 0.000 0.987 238 D CA 1.491 55.483 54.000 -0.012 0.000 0.829 238 D CB 0.272 41.059 40.800 -0.022 0.000 0.961 238 D HN 0.422 nan 8.370 nan 0.000 0.460 239 K N 1.988 122.409 120.400 0.034 0.000 2.464 239 K HA 0.178 4.514 4.320 0.026 0.000 0.252 239 K C -0.120 176.605 176.600 0.207 0.000 1.000 239 K CA -0.600 55.749 56.287 0.102 0.000 0.951 239 K CB 1.736 34.303 32.500 0.112 0.000 1.183 239 K HN -0.103 nan 8.250 nan 0.000 0.445 240 K N 2.187 122.670 120.400 0.139 0.000 2.168 240 K HA 0.316 4.652 4.320 0.026 0.000 0.258 240 K C -2.513 174.125 176.600 0.062 0.000 1.010 240 K CA -1.959 54.403 56.287 0.124 0.000 0.929 240 K CB 0.031 32.555 32.500 0.040 0.000 0.998 240 K HN 0.217 nan 8.250 nan 0.000 0.479 241 P HA 0.158 nan 4.420 nan 0.000 0.276 241 P C 0.364 177.568 177.300 -0.160 0.000 1.252 241 P CA -0.346 62.532 63.100 -0.371 0.000 0.802 241 P CB 0.502 31.908 31.700 -0.489 0.000 1.035 242 T N -3.311 111.164 114.554 -0.132 0.000 3.023 242 T HA 0.575 4.940 4.350 0.026 0.000 0.253 242 T C 0.411 175.038 174.700 -0.121 0.000 1.038 242 T CA -0.087 62.013 62.100 -0.001 0.000 0.962 242 T CB -0.011 68.968 68.868 0.186 0.000 1.018 242 T HN 0.510 nan 8.240 nan 0.000 0.521 243 A N 0.896 123.533 122.820 -0.305 0.000 2.549 243 A HA 0.790 5.126 4.320 0.026 0.000 0.297 243 A C -1.433 176.015 177.584 -0.227 0.000 1.061 243 A CA -0.952 50.830 52.037 -0.426 0.000 0.690 243 A CB 1.290 19.734 19.000 -0.927 0.000 1.287 243 A HN 0.416 nan 8.150 nan 0.000 0.402 244 I N 1.971 122.457 120.570 -0.140 0.000 2.499 244 I HA 0.377 4.563 4.170 0.026 0.000 0.288 244 I C -1.267 174.853 176.117 0.005 0.000 1.048 244 I CA -0.720 60.547 61.300 -0.054 0.000 1.062 244 I CB 1.983 39.956 38.000 -0.045 0.000 1.238 244 I HN 0.563 nan 8.210 nan 0.000 0.426 245 L N 6.024 127.297 121.223 0.085 0.000 2.296 245 L HA 0.576 4.932 4.340 0.026 0.000 0.286 245 L C -0.242 176.773 176.870 0.242 0.000 1.023 245 L CA 0.234 55.172 54.840 0.164 0.000 0.812 245 L CB 1.681 43.858 42.059 0.197 0.000 1.223 245 L HN 0.587 nan 8.230 nan 0.000 0.421 246 S N 3.423 119.237 115.700 0.190 0.000 2.489 246 S HA 0.682 5.167 4.470 0.026 0.000 0.291 246 S C 1.100 175.843 174.600 0.239 0.000 1.151 246 S CA -0.087 58.194 58.200 0.133 0.000 1.082 246 S CB 1.541 64.778 63.200 0.060 0.000 1.019 246 S HN 0.932 nan 8.310 nan 0.000 0.492 247 A N 3.693 126.612 122.820 0.166 0.000 2.216 247 A HA 0.265 4.601 4.320 0.026 0.000 0.214 247 A C 0.961 178.585 177.584 0.067 0.000 1.160 247 A CA 0.769 52.881 52.037 0.124 0.000 0.725 247 A CB -0.346 18.687 19.000 0.054 0.000 0.784 247 A HN 0.707 nan 8.150 nan 0.000 0.472 248 T N -1.954 112.678 114.554 0.130 0.000 2.868 248 T HA 0.333 4.699 4.350 0.026 0.000 0.306 248 T C -0.371 174.402 174.700 0.121 0.000 1.224 248 T CA -0.554 61.617 62.100 0.118 0.000 1.012 248 T CB 1.690 70.600 68.868 0.069 0.000 1.221 248 T HN 0.067 nan 8.240 nan 0.000 0.499 249 D N 0.775 121.243 120.400 0.112 0.000 2.149 249 D HA -0.034 4.621 4.640 0.026 0.000 0.201 249 D C 1.768 178.114 176.300 0.077 0.000 0.972 249 D CA 0.983 55.038 54.000 0.091 0.000 0.835 249 D CB 0.229 41.082 40.800 0.089 0.000 0.966 249 D HN 0.685 nan 8.370 nan 0.000 0.476 250 E N -0.195 120.057 120.200 0.087 0.000 2.150 250 E HA -0.109 4.257 4.350 0.026 0.000 0.193 250 E C 1.977 178.643 176.600 0.110 0.000 0.985 250 E CA 0.614 57.087 56.400 0.123 0.000 0.814 250 E CB 0.077 29.855 29.700 0.130 0.000 0.752 250 E HN 0.216 nan 8.360 nan 0.000 0.466 251 M N -0.205 119.432 119.600 0.060 0.000 2.254 251 M HA -0.036 4.459 4.480 0.026 0.000 0.265 251 M C 2.371 178.640 176.300 -0.051 0.000 1.066 251 M CA 1.039 56.332 55.300 -0.011 0.000 1.123 251 M CB 0.035 32.625 32.600 -0.016 0.000 1.388 251 M HN 0.153 nan 8.290 nan 0.000 0.425 252 A N 0.288 123.104 122.820 -0.007 0.000 1.972 252 A HA -0.116 4.220 4.320 0.026 0.000 0.219 252 A C 2.000 179.543 177.584 -0.069 0.000 1.169 252 A CA 1.275 53.300 52.037 -0.021 0.000 0.635 252 A CB -0.566 18.448 19.000 0.024 0.000 0.810 252 A HN 0.348 nan 8.150 nan 0.000 0.446 253 L N -0.335 120.856 121.223 -0.054 0.000 2.027 253 L HA -0.026 4.330 4.340 0.026 0.000 0.206 253 L C 2.729 179.414 176.870 -0.308 0.000 1.074 253 L CA 1.905 56.664 54.840 -0.135 0.000 0.745 253 L CB -0.938 41.158 42.059 0.061 0.000 0.898 253 L HN 0.383 nan 8.230 nan 0.000 0.433 254 G N -0.606 107.963 108.800 -0.385 0.000 2.442 254 G HA2 -0.241 3.734 3.960 0.026 0.000 0.219 254 G HA3 -0.241 3.734 3.960 0.026 0.000 0.219 254 G C 1.659 176.358 174.900 -0.336 0.000 1.141 254 G CA 1.050 45.712 45.100 -0.730 0.000 0.763 254 G HN 0.381 nan 8.290 nan 0.000 0.554 255 I N 0.511 120.955 120.570 -0.211 0.000 2.179 255 I HA -0.160 4.026 4.170 0.026 0.000 0.242 255 I C 2.684 178.757 176.117 -0.073 0.000 1.088 255 I CA 0.884 62.114 61.300 -0.117 0.000 1.357 255 I CB -0.243 37.707 38.000 -0.082 0.000 1.051 255 I HN 0.145 nan 8.210 nan 0.000 0.409 256 I N 0.136 120.656 120.570 -0.083 0.000 2.163 256 I HA -0.353 3.833 4.170 0.026 0.000 0.243 256 I C 2.509 178.684 176.117 0.098 0.000 1.085 256 I CA 1.836 63.129 61.300 -0.013 0.000 1.347 256 I CB -0.704 37.278 38.000 -0.031 0.000 1.044 256 I HN 0.305 nan 8.210 nan 0.000 0.408 257 H N 0.117 119.198 119.070 0.018 0.000 2.389 257 H HA -0.062 4.510 4.556 0.027 0.000 0.299 257 H C 2.359 177.690 175.328 0.005 0.000 1.081 257 H CA 0.752 56.823 56.048 0.038 0.000 1.345 257 H CB 0.029 29.857 29.762 0.111 0.000 1.393 257 H HN 0.382 nan 8.280 nan 0.000 0.520 258 A N 1.209 124.077 122.820 0.081 0.000 1.930 258 A HA -0.066 4.269 4.320 0.026 0.000 0.217 258 A C 2.532 180.133 177.584 0.028 0.000 1.175 258 A CA 1.178 53.230 52.037 0.026 0.000 0.627 258 A CB -0.696 18.284 19.000 -0.033 0.000 0.815 258 A HN 0.452 nan 8.150 nan 0.000 0.443 259 A N -0.489 122.347 122.820 0.027 0.000 1.930 259 A HA -0.190 4.146 4.320 0.026 0.000 0.217 259 A C 2.094 179.699 177.584 0.035 0.000 1.175 259 A CA 1.603 53.654 52.037 0.023 0.000 0.627 259 A CB -0.487 18.524 19.000 0.018 0.000 0.815 259 A HN 0.657 nan 8.150 nan 0.000 0.443 260 Q N -0.547 119.288 119.800 0.058 0.000 2.245 260 Q HA -0.101 4.255 4.340 0.026 0.000 0.201 260 Q C 1.085 177.107 176.000 0.037 0.000 0.955 260 Q CA 1.055 56.889 55.803 0.052 0.000 0.870 260 Q CB -0.088 28.693 28.738 0.073 0.000 0.945 260 Q HN 0.559 nan 8.270 nan 0.000 0.461 261 D N 0.949 121.374 120.400 0.041 0.000 2.219 261 D HA -0.120 4.535 4.640 0.026 0.000 0.205 261 D C 1.209 177.521 176.300 0.021 0.000 0.970 261 D CA 1.054 55.072 54.000 0.029 0.000 0.851 261 D CB 0.102 40.923 40.800 0.035 0.000 0.943 261 D HN 0.328 nan 8.370 nan 0.000 0.488 262 Q N -0.692 119.120 119.800 0.020 0.000 2.320 262 Q HA 0.239 4.594 4.340 0.026 0.000 0.201 262 Q C 0.919 176.927 176.000 0.013 0.000 0.910 262 Q CA 0.309 56.120 55.803 0.014 0.000 0.946 262 Q CB 0.904 29.649 28.738 0.011 0.000 1.062 262 Q HN 0.266 nan 8.270 nan 0.000 0.503 263 G N 0.684 109.494 108.800 0.016 0.000 2.157 263 G HA2 -0.246 3.730 3.960 0.026 0.000 0.248 263 G HA3 -0.246 3.730 3.960 0.026 0.000 0.248 263 G C 0.046 174.956 174.900 0.016 0.000 0.979 263 G CA -0.233 44.876 45.100 0.014 0.000 0.650 263 G HN 0.233 nan 8.290 nan 0.000 0.529 264 L N 0.827 122.061 121.223 0.018 0.000 2.421 264 L HA 0.654 5.010 4.340 0.026 0.000 0.263 264 L C 0.488 177.372 176.870 0.023 0.000 1.122 264 L CA -0.541 54.310 54.840 0.018 0.000 0.804 264 L CB 1.550 43.618 42.059 0.016 0.000 1.150 264 L HN 0.113 nan 8.230 nan 0.000 0.457 265 S N 2.313 118.027 115.700 0.023 0.000 2.478 265 S HA 0.592 5.077 4.470 0.026 0.000 0.312 265 S C -0.455 174.161 174.600 0.028 0.000 1.094 265 S CA -0.561 57.654 58.200 0.026 0.000 1.081 265 S CB 1.416 64.629 63.200 0.022 0.000 1.007 265 S HN 0.224 nan 8.310 nan 0.000 0.475 266 I N 5.041 125.631 120.570 0.033 0.000 2.377 266 I HA 0.343 4.528 4.170 0.026 0.000 0.293 266 I C -1.417 174.720 176.117 0.033 0.000 0.987 266 I CA -2.630 58.689 61.300 0.032 0.000 1.185 266 I CB 1.078 39.099 38.000 0.036 0.000 1.341 266 I HN 0.409 nan 8.210 nan 0.000 0.455 267 P HA 0.006 nan 4.420 nan 0.000 0.245 267 P C 0.972 178.293 177.300 0.036 0.000 1.206 267 P CA 0.415 63.535 63.100 0.033 0.000 0.781 267 P CB 0.867 32.588 31.700 0.035 0.000 0.994 268 E N 1.567 121.785 120.200 0.030 0.000 2.054 268 E HA -0.221 4.145 4.350 0.026 0.000 0.225 268 E C 1.380 177.999 176.600 0.032 0.000 1.048 268 E CA 1.725 58.142 56.400 0.028 0.000 0.899 268 E CB -0.564 29.149 29.700 0.022 0.000 0.801 268 E HN 0.311 nan 8.360 nan 0.000 0.495 269 D N -0.550 119.867 120.400 0.028 0.000 2.277 269 D HA -0.003 4.653 4.640 0.026 0.000 0.208 269 D C 0.351 176.670 176.300 0.031 0.000 0.962 269 D CA 0.329 54.345 54.000 0.027 0.000 0.865 269 D CB 0.310 41.121 40.800 0.020 0.000 0.939 269 D HN -0.011 nan 8.370 nan 0.000 0.510 270 L N 0.852 122.093 121.223 0.030 0.000 2.526 270 L HA 0.228 4.583 4.340 0.026 0.000 0.263 270 L C -1.673 175.202 176.870 0.009 0.000 0.943 270 L CA -0.616 54.233 54.840 0.015 0.000 0.859 270 L CB 2.450 44.505 42.059 -0.006 0.000 1.313 270 L HN -0.364 nan 8.230 nan 0.000 0.406 271 D N 4.825 125.215 120.400 -0.017 0.000 2.277 271 D HA 0.529 5.185 4.640 0.026 0.000 0.249 271 D C -0.475 175.785 176.300 -0.066 0.000 1.134 271 D CA 0.474 54.456 54.000 -0.030 0.000 0.863 271 D CB 1.403 42.176 40.800 -0.045 0.000 1.143 271 D HN 0.363 nan 8.370 nan 0.000 0.458 272 I N 3.390 123.946 120.570 -0.024 0.000 2.466 272 I HA 0.381 4.566 4.170 0.026 0.000 0.289 272 I C -0.307 175.814 176.117 0.006 0.000 1.026 272 I CA -0.644 60.646 61.300 -0.016 0.000 1.078 272 I CB 1.827 39.822 38.000 -0.008 0.000 1.249 272 I HN 0.086 nan 8.210 nan 0.000 0.429 273 I N 4.792 125.374 120.570 0.021 0.000 2.466 273 I HA 0.456 4.642 4.170 0.026 0.000 0.289 273 I C 0.605 176.772 176.117 0.083 0.000 1.026 273 I CA -0.378 60.949 61.300 0.044 0.000 1.078 273 I CB 2.050 40.078 38.000 0.046 0.000 1.249 273 I HN 0.638 nan 8.210 nan 0.000 0.429 274 G N 4.563 113.412 108.800 0.081 0.000 2.531 274 G HA2 0.570 4.545 3.960 0.026 0.000 0.281 274 G HA3 0.570 4.545 3.960 0.026 0.000 0.281 274 G C -1.529 173.492 174.900 0.201 0.000 1.382 274 G CA -0.137 45.039 45.100 0.126 0.000 1.045 274 G HN 0.398 nan 8.290 nan 0.000 0.533 275 F N -0.510 119.474 119.950 0.056 0.000 2.630 275 F HA 0.447 4.990 4.527 0.027 0.000 0.325 275 F C -0.179 175.656 175.800 0.057 0.000 1.184 275 F CA -0.642 57.397 58.000 0.065 0.000 1.011 275 F CB 1.916 40.968 39.000 0.085 0.000 1.268 275 F HN 0.558 nan 8.300 nan 0.000 0.480 276 D N 2.186 122.583 120.400 -0.004 0.000 1.681 276 D HA -0.175 4.480 4.640 0.026 0.000 0.256 276 D C -0.092 176.239 176.300 0.053 0.000 0.724 276 D CA 1.129 55.205 54.000 0.128 0.000 1.240 276 D CB -0.797 40.161 40.800 0.263 0.000 1.444 276 D HN 0.629 nan 8.370 nan 0.000 0.777 277 N N 0.658 119.380 118.700 0.036 0.000 2.806 277 N HA -0.153 4.603 4.740 0.026 0.000 0.248 277 N C -0.515 175.023 175.510 0.047 0.000 1.081 277 N CA 1.611 54.675 53.050 0.023 0.000 0.680 277 N CB -1.307 37.174 38.487 -0.009 0.000 0.941 277 N HN 0.592 nan 8.380 nan 0.000 0.554 278 T N -2.791 111.806 114.554 0.072 0.000 2.816 278 T HA 0.370 4.736 4.350 0.026 0.000 0.282 278 T C 1.564 176.292 174.700 0.047 0.000 0.993 278 T CA -0.273 61.869 62.100 0.070 0.000 0.994 278 T CB 0.989 69.914 68.868 0.095 0.000 1.025 278 T HN 0.319 nan 8.240 nan 0.000 0.529 279 R N -0.114 120.409 120.500 0.038 0.000 2.170 279 R HA -0.062 4.293 4.340 0.026 0.000 0.242 279 R C 2.267 178.587 176.300 0.033 0.000 1.145 279 R CA 1.209 57.326 56.100 0.029 0.000 0.984 279 R CB -0.910 29.404 30.300 0.024 0.000 0.869 279 R HN 0.599 nan 8.270 nan 0.000 0.455 280 L N 0.331 121.579 121.223 0.042 0.000 2.187 280 L HA -0.210 4.145 4.340 0.026 0.000 0.213 280 L C 2.194 179.089 176.870 0.043 0.000 1.100 280 L CA 1.043 55.910 54.840 0.045 0.000 0.765 280 L CB -0.410 41.682 42.059 0.054 0.000 0.904 280 L HN 0.167 nan 8.230 nan 0.000 0.437 281 S N -0.165 115.559 115.700 0.041 0.000 2.399 281 S HA -0.121 4.365 4.470 0.026 0.000 0.231 281 S C 1.727 176.346 174.600 0.032 0.000 1.022 281 S CA 1.054 59.275 58.200 0.035 0.000 0.983 281 S CB -0.079 63.139 63.200 0.029 0.000 0.803 281 S HN 0.205 nan 8.310 nan 0.000 0.480 282 L N 0.462 121.702 121.223 0.030 0.000 2.416 282 L HA 0.315 4.671 4.340 0.026 0.000 0.216 282 L C 1.399 178.290 176.870 0.034 0.000 1.098 282 L CA 1.076 55.932 54.840 0.027 0.000 0.840 282 L CB -0.682 41.389 42.059 0.020 0.000 0.981 282 L HN 0.306 nan 8.230 nan 0.000 0.462 283 M N -0.320 119.303 119.600 0.039 0.000 2.729 283 M HA 0.173 4.669 4.480 0.026 0.000 0.229 283 M C -0.670 175.674 176.300 0.072 0.000 1.280 283 M CA 0.014 55.342 55.300 0.047 0.000 1.012 283 M CB -0.151 32.473 32.600 0.040 0.000 1.603 283 M HN -0.162 nan 8.290 nan 0.000 0.452 284 V N -1.445 118.514 119.914 0.076 0.000 3.040 284 V HA 0.666 4.802 4.120 0.026 0.000 0.312 284 V C -0.713 175.439 176.094 0.098 0.000 1.115 284 V CA -1.067 61.303 62.300 0.115 0.000 0.998 284 V CB 2.483 34.356 31.823 0.084 0.000 1.042 284 V HN 0.149 nan 8.190 nan 0.000 0.433 285 R N 3.113 123.689 120.500 0.126 0.000 2.473 285 R HA 0.634 4.990 4.340 0.026 0.000 0.303 285 R C -2.843 173.516 176.300 0.098 0.000 1.002 285 R CA -2.023 54.129 56.100 0.087 0.000 0.884 285 R CB 1.621 31.962 30.300 0.068 0.000 1.173 285 R HN 0.680 nan 8.270 nan 0.000 0.464 286 P HA 0.108 nan 4.420 nan 0.000 0.274 286 P C -0.882 176.448 177.300 0.050 0.000 1.237 286 P CA -0.367 62.764 63.100 0.052 0.000 0.793 286 P CB 0.829 32.554 31.700 0.042 0.000 0.977 287 Q N 0.545 120.368 119.800 0.039 0.000 2.337 287 Q HA 0.152 4.508 4.340 0.026 0.000 0.270 287 Q C -0.016 176.001 176.000 0.029 0.000 1.002 287 Q CA -0.501 55.322 55.803 0.035 0.000 0.888 287 Q CB 0.318 29.073 28.738 0.028 0.000 1.222 287 Q HN 0.337 nan 8.270 nan 0.000 0.400 288 L N 2.279 123.519 121.223 0.028 0.000 2.410 288 L HA 0.078 4.433 4.340 0.026 0.000 0.273 288 L C -0.472 176.410 176.870 0.020 0.000 1.144 288 L CA 0.692 55.547 54.840 0.024 0.000 0.863 288 L CB 0.991 43.066 42.059 0.026 0.000 1.140 288 L HN 0.474 nan 8.230 nan 0.000 0.463 289 S N 3.333 119.044 115.700 0.019 0.000 2.523 289 S HA 0.645 5.130 4.470 0.026 0.000 0.275 289 S C -0.125 174.483 174.600 0.013 0.000 1.281 289 S CA -0.411 57.797 58.200 0.014 0.000 1.050 289 S CB 0.625 63.835 63.200 0.016 0.000 0.937 289 S HN 0.833 nan 8.310 nan 0.000 0.492 290 T N 1.594 116.146 114.554 -0.003 0.000 2.843 290 T HA 0.347 4.713 4.350 0.026 0.000 0.302 290 T C -0.704 173.946 174.700 -0.083 0.000 1.232 290 T CA -0.585 61.502 62.100 -0.022 0.000 1.009 290 T CB 1.181 70.042 68.868 -0.012 0.000 1.254 290 T HN 0.287 nan 8.240 nan 0.000 0.504 291 V N 2.162 121.959 119.914 -0.194 0.000 2.530 291 V HA 0.283 4.419 4.120 0.026 0.000 0.282 291 V C 0.140 176.016 176.094 -0.365 0.000 1.048 291 V CA -0.429 61.660 62.300 -0.351 0.000 0.997 291 V CB 1.318 32.673 31.823 -0.780 0.000 0.987 291 V HN 0.679 nan 8.190 nan 0.000 0.477 292 V N 5.680 125.472 119.914 -0.204 0.000 2.461 292 V HA 0.283 4.419 4.120 0.026 0.000 0.275 292 V C 0.138 176.167 176.094 -0.108 0.000 1.047 292 V CA -0.137 62.090 62.300 -0.121 0.000 0.955 292 V CB 1.216 33.009 31.823 -0.050 0.000 0.988 292 V HN 0.954 nan 8.190 nan 0.000 0.471 293 Q N 7.563 127.334 119.800 -0.049 0.000 2.339 293 Q HA 0.377 4.733 4.340 0.026 0.000 0.268 293 Q C -2.432 173.606 176.000 0.064 0.000 1.027 293 Q CA -1.994 53.833 55.803 0.040 0.000 0.759 293 Q CB 2.416 31.266 28.738 0.187 0.000 1.244 293 Q HN 0.518 nan 8.270 nan 0.000 0.464 294 P HA -0.001 nan 4.420 nan 0.000 0.238 294 P C 0.201 177.530 177.300 0.048 0.000 1.729 294 P CA 0.086 63.213 63.100 0.045 0.000 1.055 294 P CB 0.342 32.065 31.700 0.038 0.000 1.980 295 T N 0.160 114.727 114.554 0.022 0.000 2.635 295 T HA -0.249 4.117 4.350 0.026 0.000 0.267 295 T C 1.421 176.075 174.700 -0.076 0.000 1.040 295 T CA 1.584 63.622 62.100 -0.103 0.000 1.156 295 T CB -1.080 67.629 68.868 -0.265 0.000 0.863 295 T HN 0.306 nan 8.240 nan 0.000 0.430 296 Y N 2.098 122.325 120.300 -0.120 0.000 2.128 296 Y HA -0.227 4.339 4.550 0.026 0.000 0.284 296 Y C 2.106 177.969 175.900 -0.061 0.000 1.154 296 Y CA 1.708 59.754 58.100 -0.090 0.000 1.149 296 Y CB -0.337 38.087 38.460 -0.060 0.000 0.976 296 Y HN 0.156 nan 8.280 nan 0.000 0.505 297 D N 0.534 121.090 120.400 0.260 0.000 2.149 297 D HA -0.230 4.426 4.640 0.026 0.000 0.198 297 D C 2.182 178.496 176.300 0.024 0.000 0.990 297 D CA 1.926 56.023 54.000 0.160 0.000 0.839 297 D CB -0.396 40.471 40.800 0.112 0.000 0.948 297 D HN 0.487 nan 8.370 nan 0.000 0.460 298 I N 0.612 121.180 120.570 -0.003 0.000 2.208 298 I HA -0.190 3.996 4.170 0.026 0.000 0.245 298 I C 2.484 178.562 176.117 -0.066 0.000 1.097 298 I CA 1.397 62.688 61.300 -0.016 0.000 1.363 298 I CB -0.461 37.546 38.000 0.012 0.000 1.051 298 I HN 0.055 nan 8.210 nan 0.000 0.413 299 G N 0.340 109.055 108.800 -0.141 0.000 2.404 299 G HA2 -0.212 3.764 3.960 0.026 0.000 0.215 299 G HA3 -0.212 3.764 3.960 0.026 0.000 0.215 299 G C 1.865 176.648 174.900 -0.196 0.000 1.174 299 G CA 0.809 45.796 45.100 -0.189 0.000 0.780 299 G HN 0.485 nan 8.290 nan 0.000 0.537 300 A N 0.249 122.926 122.820 -0.239 0.000 1.865 300 A HA 0.017 4.353 4.320 0.026 0.000 0.217 300 A C 2.599 180.136 177.584 -0.079 0.000 1.191 300 A CA 2.033 53.980 52.037 -0.151 0.000 0.623 300 A CB -0.870 18.103 19.000 -0.046 0.000 0.826 300 A HN 0.288 nan 8.150 nan 0.000 0.444 301 V N -0.067 119.817 119.914 -0.050 0.000 2.490 301 V HA -0.250 3.885 4.120 0.026 0.000 0.250 301 V C 3.003 179.053 176.094 -0.072 0.000 1.061 301 V CA 1.890 64.162 62.300 -0.045 0.000 1.064 301 V CB -1.275 30.536 31.823 -0.020 0.000 0.670 301 V HN 0.641 nan 8.190 nan 0.000 0.461 302 A N -0.339 122.437 122.820 -0.074 0.000 1.877 302 A HA -0.260 4.076 4.320 0.026 0.000 0.216 302 A C 2.163 179.677 177.584 -0.117 0.000 1.186 302 A CA 2.368 54.359 52.037 -0.078 0.000 0.620 302 A CB -0.536 18.428 19.000 -0.061 0.000 0.822 302 A HN 0.464 nan 8.150 nan 0.000 0.443 303 M N -0.557 118.963 119.600 -0.134 0.000 2.175 303 M HA -0.064 4.431 4.480 0.026 0.000 0.264 303 M C 1.972 178.132 176.300 -0.233 0.000 1.063 303 M CA 1.956 57.152 55.300 -0.172 0.000 1.119 303 M CB -0.475 32.039 32.600 -0.144 0.000 1.377 303 M HN 0.359 nan 8.290 nan 0.000 0.415 304 R N 0.304 120.676 120.500 -0.213 0.000 2.073 304 R HA -0.104 4.252 4.340 0.026 0.000 0.234 304 R C 1.998 178.142 176.300 -0.260 0.000 1.134 304 R CA 1.892 57.817 56.100 -0.291 0.000 0.952 304 R CB -1.424 28.773 30.300 -0.173 0.000 0.850 304 R HN 0.472 nan 8.270 nan 0.000 0.433 305 L N 0.304 121.420 121.223 -0.179 0.000 2.079 305 L HA -0.047 4.309 4.340 0.026 0.000 0.210 305 L C 1.977 178.743 176.870 -0.173 0.000 1.081 305 L CA 1.697 56.442 54.840 -0.159 0.000 0.752 305 L CB -0.850 41.136 42.059 -0.121 0.000 0.896 305 L HN 0.380 nan 8.230 nan 0.000 0.433 306 L N -0.363 120.747 121.223 -0.188 0.000 2.046 306 L HA -0.173 4.182 4.340 0.026 0.000 0.208 306 L C 2.641 179.366 176.870 -0.243 0.000 1.077 306 L CA 2.462 57.184 54.840 -0.198 0.000 0.747 306 L CB -1.113 40.815 42.059 -0.218 0.000 0.896 306 L HN 0.633 nan 8.230 nan 0.000 0.432 307 T N -3.422 110.939 114.554 -0.323 0.000 2.833 307 T HA -0.222 4.143 4.350 0.026 0.000 0.269 307 T C 1.911 176.506 174.700 -0.175 0.000 1.054 307 T CA 1.527 63.436 62.100 -0.318 0.000 1.135 307 T CB -0.464 68.123 68.868 -0.468 0.000 0.869 307 T HN 0.385 nan 8.240 nan 0.000 0.466 308 K N 0.208 120.503 120.400 -0.176 0.000 2.057 308 K HA 0.056 4.392 4.320 0.026 0.000 0.206 308 K C 2.171 178.728 176.600 -0.072 0.000 1.050 308 K CA 0.917 57.141 56.287 -0.105 0.000 0.935 308 K CB -0.318 32.112 32.500 -0.117 0.000 0.715 308 K HN 0.185 nan 8.250 nan 0.000 0.439 309 L N 0.926 122.096 121.223 -0.088 0.000 2.046 309 L HA -0.108 4.248 4.340 0.026 0.000 0.208 309 L C 2.206 179.060 176.870 -0.027 0.000 1.077 309 L CA 1.710 56.522 54.840 -0.047 0.000 0.747 309 L CB -0.568 41.464 42.059 -0.046 0.000 0.896 309 L HN 0.239 nan 8.230 nan 0.000 0.432 310 M N -1.246 118.325 119.600 -0.048 0.000 2.374 310 M HA -0.135 4.361 4.480 0.026 0.000 0.264 310 M C 0.628 176.954 176.300 0.044 0.000 1.067 310 M CA 1.093 56.390 55.300 -0.006 0.000 1.103 310 M CB -0.315 32.265 32.600 -0.033 0.000 1.402 310 M HN 0.237 nan 8.290 nan 0.000 0.444 311 N N 0.100 118.823 118.700 0.038 0.000 2.238 311 N HA 0.091 4.847 4.740 0.026 0.000 0.222 311 N C -0.529 175.002 175.510 0.036 0.000 1.133 311 N CA -0.056 53.029 53.050 0.058 0.000 0.854 311 N CB 0.376 38.913 38.487 0.082 0.000 1.041 311 N HN -0.052 nan 8.380 nan 0.000 0.510 312 K N 0.518 120.931 120.400 0.023 0.000 2.975 312 K HA -0.256 4.080 4.320 0.026 0.000 0.257 312 K C -0.580 176.030 176.600 0.016 0.000 1.005 312 K CA 0.768 57.068 56.287 0.020 0.000 0.738 312 K CB -1.728 30.787 32.500 0.026 0.000 1.236 312 K HN 0.623 nan 8.250 nan 0.000 0.483 313 E N 0.516 120.720 120.200 0.007 0.000 2.314 313 E HA 0.343 4.709 4.350 0.026 0.000 0.262 313 E C -2.008 174.587 176.600 -0.009 0.000 1.093 313 E CA -2.272 54.131 56.400 0.005 0.000 0.908 313 E CB 0.325 30.030 29.700 0.008 0.000 1.091 313 E HN -0.050 nan 8.360 nan 0.000 0.425 314 P HA -0.049 nan 4.420 nan 0.000 0.261 314 P C -0.620 176.654 177.300 -0.044 0.000 1.183 314 P CA 0.068 63.162 63.100 -0.011 0.000 0.761 314 P CB 0.460 32.159 31.700 -0.002 0.000 0.785 315 V N 3.845 123.720 119.914 -0.064 0.000 2.313 315 V HA 0.137 4.273 4.120 0.026 0.000 0.278 315 V C 0.543 176.564 176.094 -0.122 0.000 1.017 315 V CA -0.511 61.689 62.300 -0.167 0.000 0.823 315 V CB 0.860 32.445 31.823 -0.397 0.000 1.010 315 V HN 0.512 nan 8.190 nan 0.000 0.443 316 E N 5.717 125.865 120.200 -0.086 0.000 1.932 316 E HA 0.288 4.653 4.350 0.026 0.000 0.275 316 E C -0.308 176.268 176.600 -0.040 0.000 1.159 316 E CA 0.189 56.569 56.400 -0.035 0.000 0.905 316 E CB -0.050 29.637 29.700 -0.022 0.000 1.059 316 E HN 0.554 nan 8.360 nan 0.000 0.400 317 E N 2.998 123.209 120.200 0.017 0.000 7.524 317 E HA -0.200 4.166 4.350 0.026 0.000 0.404 317 E C -0.530 176.072 176.600 0.004 0.000 0.526 317 E CA 0.484 56.925 56.400 0.069 0.000 0.977 317 E CB -1.031 28.691 29.700 0.037 0.000 0.947 317 E HN 0.767 nan 8.360 nan 0.000 0.263 318 H N 0.913 119.983 119.070 0.000 0.000 2.544 318 H HA 0.215 4.786 4.556 0.026 0.000 0.269 318 H C 0.669 175.999 175.328 0.004 0.000 0.970 318 H CA 0.455 56.502 56.048 -0.002 0.000 1.219 318 H CB 0.327 30.088 29.762 -0.001 0.000 1.421 318 H HN 0.216 nan 8.280 nan 0.000 0.555 319 I N 1.632 122.275 120.570 0.122 0.000 2.307 319 I HA 0.114 4.299 4.170 0.026 0.000 0.287 319 I C -0.524 175.624 176.117 0.051 0.000 1.054 319 I CA -0.396 60.951 61.300 0.079 0.000 1.218 319 I CB 0.894 38.939 38.000 0.074 0.000 1.398 319 I HN -0.169 nan 8.210 nan 0.000 0.475 320 V N 6.225 126.161 119.914 0.037 0.000 2.472 320 V HA 0.464 4.600 4.120 0.026 0.000 0.290 320 V C 0.044 176.155 176.094 0.028 0.000 1.037 320 V CA -0.715 61.598 62.300 0.022 0.000 0.908 320 V CB 1.652 33.477 31.823 0.004 0.000 0.985 320 V HN 0.517 nan 8.190 nan 0.000 0.454 321 E N 5.001 125.214 120.200 0.022 0.000 2.267 321 E HA 0.410 4.775 4.350 0.026 0.000 0.248 321 E C -0.967 175.642 176.600 0.015 0.000 0.899 321 E CA -0.452 55.960 56.400 0.019 0.000 0.764 321 E CB 2.240 31.956 29.700 0.026 0.000 1.227 321 E HN 0.512 nan 8.360 nan 0.000 0.421 322 L N 4.051 125.282 121.223 0.012 0.000 2.452 322 L HA 0.229 4.584 4.340 0.026 0.000 0.267 322 L C -1.662 175.219 176.870 0.018 0.000 1.188 322 L CA -1.553 53.294 54.840 0.012 0.000 0.821 322 L CB -0.069 41.999 42.059 0.015 0.000 1.102 322 L HN 0.181 nan 8.230 nan 0.000 0.470 323 P HA 0.094 nan 4.420 nan 0.000 0.271 323 P C -1.233 176.054 177.300 -0.023 0.000 1.218 323 P CA 0.043 63.113 63.100 -0.050 0.000 0.780 323 P CB 0.664 32.317 31.700 -0.079 0.000 0.901 324 H N 1.151 120.192 119.070 -0.047 0.000 2.812 324 H HA 0.800 5.372 4.556 0.027 0.000 0.355 324 H C -0.142 175.152 175.328 -0.057 0.000 1.207 324 H CA -0.970 55.037 56.048 -0.068 0.000 1.217 324 H CB 2.286 31.993 29.762 -0.092 0.000 1.874 324 H HN 0.578 nan 8.280 nan 0.000 0.581 325 R N 0.110 120.638 120.500 0.046 0.000 2.764 325 R HA 0.564 4.920 4.340 0.026 0.000 0.276 325 R C -1.666 174.642 176.300 0.014 0.000 1.021 325 R CA -0.929 55.169 56.100 -0.003 0.000 0.870 325 R CB 0.970 31.242 30.300 -0.045 0.000 1.293 325 R HN 0.475 nan 8.270 nan 0.000 0.469 326 I N 0.617 121.188 120.570 0.001 0.000 2.433 326 I HA 0.318 4.504 4.170 0.026 0.000 0.292 326 I C -0.811 175.296 176.117 -0.016 0.000 1.001 326 I CA -0.890 60.402 61.300 -0.014 0.000 1.119 326 I CB 2.070 40.071 38.000 0.002 0.000 1.289 326 I HN 0.617 nan 8.210 nan 0.000 0.438 327 E N 6.614 126.800 120.200 -0.022 0.000 2.073 327 E HA 0.436 4.801 4.350 0.026 0.000 0.269 327 E C -1.532 175.065 176.600 -0.006 0.000 0.917 327 E CA -0.518 55.874 56.400 -0.014 0.000 0.757 327 E CB 0.860 30.550 29.700 -0.016 0.000 1.111 327 E HN 0.338 nan 8.360 nan 0.000 0.410 328 L N 5.179 126.402 121.223 -0.001 0.000 2.290 328 L HA 0.465 4.821 4.340 0.026 0.000 0.284 328 L C 1.005 177.880 176.870 0.007 0.000 1.078 328 L CA 0.185 55.028 54.840 0.006 0.000 0.815 328 L CB 0.919 42.983 42.059 0.008 0.000 1.162 328 L HN 0.598 nan 8.230 nan 0.000 0.435 329 R N 2.196 122.702 120.500 0.011 0.000 2.721 329 R HA 0.465 4.821 4.340 0.026 0.000 0.104 329 R C 0.245 176.555 176.300 0.017 0.000 1.052 329 R CA -0.809 55.299 56.100 0.013 0.000 0.852 329 R CB 0.267 30.576 30.300 0.015 0.000 0.799 329 R HN 0.216 nan 8.270 nan 0.000 0.373 330 K N 1.200 121.612 120.400 0.020 0.000 2.358 330 K HA 0.121 4.457 4.320 0.026 0.000 0.200 330 K C 1.291 177.906 176.600 0.026 0.000 1.030 330 K CA 0.329 56.629 56.287 0.023 0.000 1.097 330 K CB 0.839 33.353 32.500 0.024 0.000 0.862 330 K HN 0.427 nan 8.250 nan 0.000 0.534 331 S N 0.034 115.749 115.700 0.025 0.000 2.593 331 S HA 0.006 4.492 4.470 0.026 0.000 0.217 331 S C 0.747 175.362 174.600 0.025 0.000 0.966 331 S CA -0.316 57.899 58.200 0.025 0.000 0.914 331 S CB -0.392 62.821 63.200 0.022 0.000 0.776 331 S HN 0.202 nan 8.310 nan 0.000 0.523 332 T N -0.755 113.816 114.554 0.028 0.000 2.886 332 T HA 0.591 4.957 4.350 0.026 0.000 0.292 332 T C -0.623 174.101 174.700 0.040 0.000 1.012 332 T CA -1.032 61.090 62.100 0.038 0.000 0.982 332 T CB 1.784 70.673 68.868 0.036 0.000 1.018 332 T HN 0.101 nan 8.240 nan 0.000 0.451 333 K N 0.000 120.432 120.400 0.053 0.000 2.780 333 K HA 0.000 4.336 4.320 0.026 0.000 0.191 333 K CA 0.000 56.311 56.287 0.039 0.000 0.838 333 K CB 0.000 32.525 32.500 0.042 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543