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 2q26_1_C DATA FIRST_RESID 56 DATA SEQUENCE LTRLSQPGLA FLKcAFAPPD FNTDPGKGIP DRFEGKVVSR KDVLNQSISF DATA SEQUENCE TAGQDTFILI APTPGVAYWS ASVPAGTFPT SATTFNPVNY PGFTSMFGTT DATA SEQUENCE STSRSDQVSS FRYASMNVGI YPTSNLMQFA GSITVWKCPV KLSTVQFPVA DATA SEQUENCE TDPATSSLVH TLVGLDGVLA VGPDNFSESF IKGVFSQSAC NEPDFEFNDI DATA SEQUENCE LEGIQTLPPA NVSLGSTGQP FTMDSGAEAT SGVVGWGNMD TIVIRVSAPE DATA SEQUENCE GAVNSAILKA WScIEYRPNP NAMLYQFGHD SPPLDEVALQ EYRTVARSLP DATA SEQUENCE VAVIAAQN 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 56 L HA 0.000 nan 4.340 nan 0.000 0.249 56 L C 0.000 176.879 176.870 0.015 0.000 1.165 56 L CA 0.000 54.850 54.840 0.017 0.000 0.813 56 L CB 0.000 42.069 42.059 0.017 0.000 0.961 57 T N -1.291 113.271 114.554 0.012 0.000 11.701 57 T HA -0.266 4.084 4.350 0.000 0.000 0.417 57 T C 1.603 176.309 174.700 0.010 0.000 1.459 57 T CA 2.292 64.397 62.100 0.009 0.000 2.421 57 T CB -1.061 67.812 68.868 0.008 0.000 2.867 57 T HN 0.641 nan 8.240 nan 0.000 0.931 58 R N 1.256 121.763 120.500 0.013 0.000 2.105 58 R HA -0.022 4.318 4.340 0.000 0.000 0.239 58 R C 1.121 177.432 176.300 0.017 0.000 1.135 58 R CA 1.285 57.394 56.100 0.015 0.000 0.967 58 R CB -0.784 29.527 30.300 0.019 0.000 0.861 58 R HN 0.604 nan 8.270 nan 0.000 0.442 59 L N -1.377 119.859 121.223 0.021 0.000 2.344 59 L HA 0.410 4.750 4.340 0.000 0.000 0.272 59 L C 0.287 177.166 176.870 0.015 0.000 1.035 59 L CA -0.930 53.925 54.840 0.025 0.000 0.807 59 L CB 1.356 43.441 42.059 0.043 0.000 1.237 59 L HN -0.132 nan 8.230 nan 0.000 0.442 60 S N 0.167 115.873 115.700 0.010 0.000 2.584 60 S HA 0.233 4.703 4.470 0.000 0.000 0.273 60 S C 0.863 175.461 174.600 -0.002 0.000 1.311 60 S CA -0.163 58.036 58.200 -0.002 0.000 1.034 60 S CB 1.315 64.507 63.200 -0.013 0.000 0.939 60 S HN 0.814 nan 8.310 nan 0.000 0.513 61 Q N 2.719 122.511 119.800 -0.014 0.000 2.082 61 Q HA -0.093 4.247 4.340 0.000 0.000 0.211 61 Q C -1.092 174.897 176.000 -0.018 0.000 1.002 61 Q CA 2.701 58.491 55.803 -0.021 0.000 0.868 61 Q CB -1.810 26.909 28.738 -0.032 0.000 0.931 61 Q HN 0.685 nan 8.270 nan 0.000 0.414 62 P HA -0.186 nan 4.420 nan 0.000 0.216 62 P C 1.122 178.437 177.300 0.024 0.000 1.167 62 P CA 2.330 65.414 63.100 -0.027 0.000 0.914 62 P CB -0.579 31.089 31.700 -0.054 0.000 0.793 63 G N -0.803 108.017 108.800 0.034 0.000 2.432 63 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 63 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 63 G C 1.464 176.454 174.900 0.150 0.000 1.135 63 G CA 0.598 45.767 45.100 0.115 0.000 0.767 63 G HN 0.231 nan 8.290 nan 0.000 0.550 64 L N 1.338 122.603 121.223 0.069 0.000 1.976 64 L HA 0.176 4.516 4.340 0.000 0.000 0.209 64 L C 3.059 179.941 176.870 0.019 0.000 1.071 64 L CA 2.384 57.247 54.840 0.039 0.000 0.746 64 L CB -0.866 41.193 42.059 0.000 0.000 0.890 64 L HN 0.196 nan 8.230 nan 0.000 0.432 65 A N -0.496 122.322 122.820 -0.003 0.000 1.892 65 A HA -0.311 4.009 4.320 0.000 0.000 0.218 65 A C 2.300 179.906 177.584 0.036 0.000 1.188 65 A CA 2.105 54.121 52.037 -0.034 0.000 0.631 65 A CB -1.429 17.550 19.000 -0.035 0.000 0.822 65 A HN 0.645 nan 8.150 nan 0.000 0.447 66 F N 0.797 120.725 119.950 -0.037 0.000 2.087 66 F HA -0.239 4.288 4.527 0.000 0.000 0.299 66 F C 1.857 177.695 175.800 0.064 0.000 1.100 66 F CA 1.959 59.939 58.000 -0.034 0.000 1.226 66 F CB -0.708 38.233 39.000 -0.098 0.000 0.983 66 F HN 0.171 nan 8.300 nan 0.000 0.479 67 L N 0.209 121.316 121.223 -0.193 0.000 2.046 67 L HA -0.244 4.096 4.340 0.000 0.000 0.208 67 L C 2.668 179.594 176.870 0.094 0.000 1.077 67 L CA 1.521 56.316 54.840 -0.075 0.000 0.747 67 L CB -0.802 41.307 42.059 0.084 0.000 0.896 67 L HN 0.053 nan 8.230 nan 0.000 0.432 68 K N -0.544 119.868 120.400 0.021 0.000 2.020 68 K HA -0.255 4.065 4.320 0.000 0.000 0.212 68 K C 2.247 178.902 176.600 0.090 0.000 1.050 68 K CA 1.949 58.246 56.287 0.017 0.000 0.929 68 K CB -1.108 31.230 32.500 -0.269 0.000 0.714 68 K HN 0.379 nan 8.250 nan 0.000 0.443 69 c N 1.198 119.815 118.600 0.028 0.000 2.425 69 c HA -0.021 4.549 4.570 0.000 0.000 0.277 69 c C 2.895 177.038 174.090 0.089 0.000 1.280 69 c CA 0.927 57.317 56.329 0.101 0.000 1.744 69 c CB -1.018 41.551 42.510 0.100 0.000 1.989 69 c HN 0.547 nan 8.230 nan 0.000 0.491 70 A N -1.514 121.228 122.820 -0.130 0.000 2.067 70 A HA 0.058 4.378 4.320 0.000 0.000 0.219 70 A C 1.543 178.762 177.584 -0.609 0.000 1.158 70 A CA 1.612 53.381 52.037 -0.446 0.000 0.661 70 A CB -0.468 18.056 19.000 -0.795 0.000 0.801 70 A HN 0.675 nan 8.150 nan 0.000 0.452 71 F N -2.988 117.059 119.950 0.160 0.000 2.784 71 F HA 0.468 4.995 4.527 0.000 0.000 0.316 71 F C 1.328 177.333 175.800 0.342 0.000 1.026 71 F CA 0.424 58.544 58.000 0.199 0.000 1.188 71 F CB 0.640 39.704 39.000 0.106 0.000 0.999 71 F HN 0.091 nan 8.300 nan 0.000 0.605 72 A N -0.214 122.919 122.820 0.522 0.000 2.843 72 A HA 0.465 4.785 4.320 0.000 0.000 0.248 72 A C -1.984 175.830 177.584 0.383 0.000 0.904 72 A CA -0.683 51.622 52.037 0.447 0.000 1.091 72 A CB -0.637 18.557 19.000 0.323 0.000 1.208 72 A HN -0.033 nan 8.150 nan 0.000 0.476 73 P HA -0.159 nan 4.420 nan 0.000 0.220 73 P C -1.607 175.611 177.300 -0.137 0.000 1.142 73 P CA 1.500 64.704 63.100 0.172 0.000 0.801 73 P CB -0.394 31.339 31.700 0.054 0.000 0.764 74 P HA -0.057 nan 4.420 nan 0.000 0.219 74 P C 0.783 177.929 177.300 -0.256 0.000 1.154 74 P CA 1.110 64.067 63.100 -0.239 0.000 0.826 74 P CB -0.263 31.334 31.700 -0.173 0.000 0.795 75 D N -1.172 119.026 120.400 -0.337 0.000 2.315 75 D HA -0.121 4.519 4.640 0.000 0.000 0.211 75 D C 0.000 175.728 176.300 -0.953 0.000 0.977 75 D CA 1.101 54.718 54.000 -0.640 0.000 0.894 75 D CB -0.530 39.769 40.800 -0.835 0.000 0.910 75 D HN 0.250 nan 8.370 nan 0.000 0.490 76 F N -0.485 119.413 119.950 -0.087 0.000 2.495 76 F HA 0.267 4.794 4.527 0.000 0.000 0.327 76 F C 1.237 176.980 175.800 -0.094 0.000 1.103 76 F CA -1.241 56.713 58.000 -0.075 0.000 0.949 76 F CB 1.366 40.333 39.000 -0.056 0.000 1.142 76 F HN -0.377 nan 8.300 nan 0.000 0.457 77 N N 0.609 119.357 118.700 0.081 0.000 2.120 77 N HA -0.104 4.636 4.740 0.000 0.000 0.188 77 N C 0.225 175.750 175.510 0.024 0.000 1.024 77 N CA 1.451 54.513 53.050 0.020 0.000 0.852 77 N CB 0.196 38.693 38.487 0.017 0.000 1.003 77 N HN 0.624 nan 8.380 nan 0.000 0.424 78 T N -0.749 113.841 114.554 0.059 0.000 2.926 78 T HA 0.264 4.614 4.350 0.000 0.000 0.289 78 T C -1.321 173.391 174.700 0.020 0.000 1.054 78 T CA -0.582 61.530 62.100 0.021 0.000 1.015 78 T CB 1.451 70.323 68.868 0.007 0.000 1.167 78 T HN 0.310 nan 8.240 nan 0.000 0.526 79 D N 0.689 121.082 120.400 -0.011 0.000 2.524 79 D HA 0.398 5.038 4.640 0.000 0.000 0.222 79 D C -2.559 173.720 176.300 -0.034 0.000 1.142 79 D CA -1.487 52.500 54.000 -0.022 0.000 0.973 79 D CB 0.109 40.898 40.800 -0.017 0.000 1.025 79 D HN 0.054 nan 8.370 nan 0.000 0.519 80 P HA 0.375 nan 4.420 nan 0.000 0.276 80 P C 0.152 177.427 177.300 -0.042 0.000 1.243 80 P CA -0.589 62.468 63.100 -0.072 0.000 0.768 80 P CB 1.485 33.110 31.700 -0.125 0.000 0.856 81 G N 2.347 111.141 108.800 -0.009 0.000 3.317 81 G HA2 0.195 4.155 3.960 0.000 0.000 0.308 81 G HA3 0.195 4.155 3.960 0.000 0.000 0.308 81 G C 0.311 175.233 174.900 0.037 0.000 1.535 81 G CA -0.381 44.738 45.100 0.032 0.000 0.788 81 G HN 0.313 nan 8.290 nan 0.000 0.478 82 K N 1.097 121.503 120.400 0.009 0.000 2.361 82 K HA 0.502 4.822 4.320 0.000 0.000 0.196 82 K C 1.241 177.848 176.600 0.011 0.000 1.039 82 K CA 1.245 57.509 56.287 -0.039 0.000 1.001 82 K CB 0.135 32.571 32.500 -0.107 0.000 0.795 82 K HN 1.214 nan 8.250 nan 0.000 0.495 83 G N -0.442 108.379 108.800 0.036 0.000 2.334 83 G HA2 -0.003 3.957 3.960 0.000 0.000 0.315 83 G HA3 -0.003 3.957 3.960 0.000 0.000 0.315 83 G C -1.354 173.453 174.900 -0.155 0.000 1.284 83 G CA -0.623 44.483 45.100 0.011 0.000 0.985 83 G HN 0.027 nan 8.290 nan 0.000 0.504 84 I N 2.263 122.655 120.570 -0.296 0.000 2.312 84 I HA 0.265 4.435 4.170 0.000 0.000 0.291 84 I C -1.282 174.491 176.117 -0.573 0.000 1.031 84 I CA -1.901 58.962 61.300 -0.728 0.000 1.293 84 I CB 1.900 39.391 38.000 -0.847 0.000 1.403 84 I HN 0.302 nan 8.210 nan 0.000 0.484 85 P HA -0.065 nan 4.420 nan 0.000 0.279 85 P C -0.351 176.751 177.300 -0.329 0.000 1.451 85 P CA 0.163 63.036 63.100 -0.378 0.000 0.783 85 P CB -0.495 31.029 31.700 -0.294 0.000 1.490 86 D N -1.052 119.123 120.400 -0.374 0.000 2.451 86 D HA 0.069 4.709 4.640 0.000 0.000 0.259 86 D C 1.475 177.707 176.300 -0.113 0.000 1.201 86 D CA -0.730 53.130 54.000 -0.234 0.000 1.028 86 D CB 0.866 41.524 40.800 -0.238 0.000 1.095 86 D HN -0.225 nan 8.370 nan 0.000 0.539 87 R N -0.865 119.602 120.500 -0.055 0.000 2.153 87 R HA -0.184 4.156 4.340 0.000 0.000 0.252 87 R C 0.741 177.046 176.300 0.007 0.000 1.158 87 R CA 0.597 56.686 56.100 -0.018 0.000 0.975 87 R CB -0.948 29.356 30.300 0.005 0.000 0.871 87 R HN 0.521 nan 8.270 nan 0.000 0.450 88 F N 2.198 122.075 119.950 -0.121 0.000 2.578 88 F HA -0.063 4.464 4.527 0.000 0.000 0.381 88 F C 0.967 176.730 175.800 -0.062 0.000 1.069 88 F CA 0.503 58.444 58.000 -0.098 0.000 1.231 88 F CB 0.528 39.425 39.000 -0.172 0.000 1.086 88 F HN -0.048 nan 8.300 nan 0.000 0.564 89 E N 3.971 123.666 120.200 -0.843 0.000 2.630 89 E HA 0.166 4.516 4.350 0.000 0.000 0.218 89 E C 1.018 177.147 176.600 -0.786 0.000 0.977 89 E CA -0.143 55.868 56.400 -0.649 0.000 1.038 89 E CB 0.566 30.079 29.700 -0.312 0.000 1.051 89 E HN 0.815 nan 8.360 nan 0.000 0.487 90 G N 1.823 109.684 108.800 -1.565 0.000 2.712 90 G HA2 -0.003 3.957 3.960 0.000 0.000 0.258 90 G HA3 -0.003 3.957 3.960 0.000 0.000 0.258 90 G C 0.038 174.830 174.900 -0.181 0.000 1.241 90 G CA -0.338 44.376 45.100 -0.642 0.000 0.923 90 G HN -0.025 nan 8.290 nan 0.000 0.548 91 K N -1.081 119.326 120.400 0.013 0.000 2.350 91 K HA 0.416 4.736 4.320 0.000 0.000 0.279 91 K C -0.099 176.534 176.600 0.055 0.000 1.027 91 K CA -0.176 56.105 56.287 -0.009 0.000 0.969 91 K CB 0.912 33.369 32.500 -0.071 0.000 0.954 91 K HN 0.725 nan 8.250 nan 0.000 0.474 92 V N 2.075 121.963 119.914 -0.043 0.000 3.226 92 V HA 0.754 4.874 4.120 0.000 0.000 0.304 92 V C -1.975 173.959 176.094 -0.267 0.000 1.336 92 V CA -0.648 61.632 62.300 -0.033 0.000 1.066 92 V CB 1.894 33.811 31.823 0.156 0.000 1.087 92 V HN 0.598 nan 8.190 nan 0.000 0.451 93 V N 2.329 122.148 119.914 -0.158 0.000 2.686 93 V HA 0.918 5.038 4.120 0.000 0.000 0.306 93 V C -0.304 175.775 176.094 -0.025 0.000 1.065 93 V CA 0.589 62.770 62.300 -0.198 0.000 0.894 93 V CB 2.039 33.826 31.823 -0.060 0.000 1.004 93 V HN 1.810 nan 8.190 nan 0.000 0.424 94 S N 6.372 122.065 115.700 -0.011 0.000 2.593 94 S HA 0.830 5.300 4.470 0.000 0.000 0.297 94 S C -0.504 174.136 174.600 0.067 0.000 1.112 94 S CA -0.885 57.346 58.200 0.052 0.000 1.043 94 S CB 1.920 65.197 63.200 0.129 0.000 1.054 94 S HN 1.048 nan 8.310 nan 0.000 0.516 95 R N 0.495 121.018 120.500 0.038 0.000 2.604 95 R HA 0.391 4.731 4.340 0.000 0.000 0.281 95 R C -1.521 174.805 176.300 0.044 0.000 1.020 95 R CA -0.491 55.644 56.100 0.058 0.000 0.899 95 R CB 1.550 31.927 30.300 0.128 0.000 1.205 95 R HN 0.788 nan 8.270 nan 0.000 0.450 96 K N 3.541 123.978 120.400 0.062 0.000 2.356 96 K HA 0.148 4.468 4.320 0.000 0.000 0.243 96 K C -1.004 175.661 176.600 0.110 0.000 1.072 96 K CA -0.536 55.809 56.287 0.097 0.000 1.014 96 K CB 0.564 33.123 32.500 0.097 0.000 1.523 96 K HN 0.513 nan 8.250 nan 0.000 0.455 97 D N 2.147 122.576 120.400 0.047 0.000 2.424 97 D HA 0.105 4.745 4.640 0.000 0.000 0.244 97 D C -0.596 175.877 176.300 0.288 0.000 1.134 97 D CA 0.293 54.290 54.000 -0.005 0.000 0.881 97 D CB 1.430 41.930 40.800 -0.501 0.000 1.191 97 D HN 0.129 nan 8.370 nan 0.000 0.445 98 V N 3.830 124.074 119.914 0.550 0.000 2.711 98 V HA 0.300 4.420 4.120 0.000 0.000 0.304 98 V C -0.240 176.151 176.094 0.494 0.000 1.097 98 V CA -0.822 61.865 62.300 0.645 0.000 0.906 98 V CB 2.171 34.227 31.823 0.389 0.000 1.015 98 V HN 0.368 nan 8.190 nan 0.000 0.427 99 L N 3.807 125.242 121.223 0.352 0.000 2.334 99 L HA 0.666 5.006 4.340 0.000 0.000 0.276 99 L C -0.252 176.714 176.870 0.160 0.000 1.014 99 L CA -0.358 54.557 54.840 0.126 0.000 0.815 99 L CB 1.838 43.797 42.059 -0.167 0.000 1.268 99 L HN 0.692 nan 8.230 nan 0.000 0.428 100 N N 3.780 122.557 118.700 0.128 0.000 2.851 100 N HA 0.141 4.881 4.740 0.000 0.000 0.248 100 N C -1.174 174.392 175.510 0.094 0.000 1.221 100 N CA -0.391 52.735 53.050 0.128 0.000 0.847 100 N CB 1.256 39.812 38.487 0.115 0.000 1.150 100 N HN 0.608 nan 8.380 nan 0.000 0.507 101 Q N 0.160 120.013 119.800 0.089 0.000 2.259 101 Q HA 0.282 4.622 4.340 0.000 0.000 0.249 101 Q C -0.180 175.855 176.000 0.058 0.000 0.914 101 Q CA -0.043 55.805 55.803 0.075 0.000 0.904 101 Q CB 0.790 29.593 28.738 0.107 0.000 1.213 101 Q HN 0.222 nan 8.270 nan 0.000 0.428 102 S N 3.854 119.580 115.700 0.042 0.000 2.481 102 S HA 0.230 4.700 4.470 0.000 0.000 0.243 102 S C 0.177 174.781 174.600 0.008 0.000 1.152 102 S CA -0.520 57.703 58.200 0.038 0.000 1.168 102 S CB -0.507 62.715 63.200 0.036 0.000 0.835 102 S HN 0.710 nan 8.310 nan 0.000 0.474 103 I N 2.475 123.025 120.570 -0.033 0.000 3.017 103 I HA -0.094 4.076 4.170 0.000 0.000 0.310 103 I C 0.408 176.426 176.117 -0.164 0.000 1.220 103 I CA 0.998 62.203 61.300 -0.158 0.000 1.450 103 I CB 0.646 38.450 38.000 -0.327 0.000 1.317 103 I HN 0.252 nan 8.210 nan 0.000 0.570 104 S N 7.388 122.962 115.700 -0.210 0.000 2.542 104 S HA 0.430 4.900 4.470 0.000 0.000 0.245 104 S C -0.507 174.005 174.600 -0.147 0.000 1.325 104 S CA -0.712 57.432 58.200 -0.093 0.000 1.176 104 S CB -0.149 63.038 63.200 -0.022 0.000 1.045 104 S HN 0.372 nan 8.310 nan 0.000 0.481 105 F N 3.028 122.988 119.950 0.016 0.000 2.604 105 F HA 0.014 4.541 4.527 0.000 0.000 0.393 105 F C 1.689 177.461 175.800 -0.047 0.000 1.043 105 F CA 0.605 58.589 58.000 -0.026 0.000 1.227 105 F CB 0.161 39.109 39.000 -0.087 0.000 1.016 105 F HN 0.278 nan 8.300 nan 0.000 0.556 106 T N 4.264 118.871 114.554 0.087 0.000 2.888 106 T HA 0.356 4.706 4.350 0.000 0.000 0.301 106 T C 0.584 175.309 174.700 0.041 0.000 1.001 106 T CA -0.399 61.727 62.100 0.044 0.000 1.147 106 T CB 0.525 69.411 68.868 0.030 0.000 0.931 106 T HN 0.770 nan 8.240 nan 0.000 0.541 107 A N 2.954 125.784 122.820 0.015 0.000 2.521 107 A HA 0.452 4.772 4.320 0.000 0.000 0.237 107 A C 1.747 179.330 177.584 -0.001 0.000 1.087 107 A CA 0.057 52.093 52.037 -0.001 0.000 0.777 107 A CB -0.753 18.244 19.000 -0.005 0.000 1.035 107 A HN 1.560 nan 8.150 nan 0.000 0.510 108 G N -0.128 108.665 108.800 -0.011 0.000 2.485 108 G HA2 -0.225 3.735 3.960 0.000 0.000 0.315 108 G HA3 -0.225 3.735 3.960 0.000 0.000 0.315 108 G C 0.223 175.126 174.900 0.004 0.000 0.914 108 G CA 1.419 46.515 45.100 -0.007 0.000 0.889 108 G HN 0.898 nan 8.290 nan 0.000 0.512 109 Q N -0.793 119.013 119.800 0.010 0.000 2.345 109 Q HA 0.356 4.696 4.340 0.000 0.000 0.275 109 Q C -1.528 174.493 176.000 0.034 0.000 1.063 109 Q CA -0.994 54.826 55.803 0.028 0.000 0.819 109 Q CB 1.792 30.551 28.738 0.035 0.000 1.356 109 Q HN 0.195 nan 8.270 nan 0.000 0.418 110 D N 1.314 121.744 120.400 0.050 0.000 2.175 110 D HA 0.357 4.997 4.640 0.000 0.000 0.248 110 D C -0.732 175.633 176.300 0.108 0.000 1.047 110 D CA 0.026 54.045 54.000 0.031 0.000 0.883 110 D CB 1.684 42.491 40.800 0.012 0.000 1.180 110 D HN 0.237 nan 8.370 nan 0.000 0.438 111 T N 1.587 116.176 114.554 0.058 0.000 2.859 111 T HA 0.485 4.835 4.350 0.000 0.000 0.281 111 T C -0.521 174.199 174.700 0.033 0.000 1.005 111 T CA -0.429 61.769 62.100 0.165 0.000 1.025 111 T CB 0.468 69.516 68.868 0.299 0.000 0.977 111 T HN 0.062 nan 8.240 nan 0.000 0.458 112 F N 2.398 122.428 119.950 0.132 0.000 2.467 112 F HA 0.574 5.101 4.527 0.000 0.000 0.336 112 F C 0.078 176.046 175.800 0.279 0.000 1.123 112 F CA -1.125 56.987 58.000 0.186 0.000 0.964 112 F CB 1.142 40.299 39.000 0.261 0.000 1.136 112 F HN 0.299 nan 8.300 nan 0.000 0.447 113 I N 5.438 126.157 120.570 0.248 0.000 2.389 113 I HA 0.352 4.522 4.170 0.000 0.000 0.288 113 I C -0.854 175.338 176.117 0.124 0.000 0.999 113 I CA -0.615 60.832 61.300 0.244 0.000 1.129 113 I CB 1.548 39.611 38.000 0.105 0.000 1.288 113 I HN 0.347 nan 8.210 nan 0.000 0.444 114 L N 6.855 128.176 121.223 0.164 0.000 2.295 114 L HA 0.488 4.828 4.340 0.000 0.000 0.285 114 L C -0.620 176.326 176.870 0.126 0.000 1.035 114 L CA -0.718 54.127 54.840 0.008 0.000 0.806 114 L CB 1.827 43.776 42.059 -0.182 0.000 1.214 114 L HN 0.464 nan 8.230 nan 0.000 0.426 115 I N 3.268 123.837 120.570 -0.002 0.000 2.428 115 I HA 0.461 4.631 4.170 0.000 0.000 0.279 115 I C 0.124 176.181 176.117 -0.099 0.000 1.040 115 I CA 0.265 61.569 61.300 0.008 0.000 1.171 115 I CB 1.350 39.295 38.000 -0.093 0.000 1.312 115 I HN 0.611 nan 8.210 nan 0.000 0.470 116 A N 7.892 130.648 122.820 -0.107 0.000 2.356 116 A HA 0.835 5.155 4.320 0.000 0.000 0.323 116 A C -2.315 174.983 177.584 -0.477 0.000 1.119 116 A CA -1.585 50.213 52.037 -0.399 0.000 0.790 116 A CB 0.970 19.567 19.000 -0.673 0.000 1.273 116 A HN 0.448 nan 8.150 nan 0.000 0.452 117 P HA -0.009 nan 4.420 nan 0.000 0.290 117 P C 0.040 177.255 177.300 -0.142 0.000 1.584 117 P CA 0.611 63.316 63.100 -0.659 0.000 0.813 117 P CB -1.186 30.135 31.700 -0.631 0.000 1.775 118 T N -2.127 112.353 114.554 -0.124 0.000 2.832 118 T HA 0.434 4.784 4.350 0.000 0.000 0.313 118 T C -2.721 172.086 174.700 0.178 0.000 1.035 118 T CA -2.909 59.211 62.100 0.033 0.000 0.950 118 T CB 0.519 69.498 68.868 0.185 0.000 0.984 118 T HN -0.082 nan 8.240 nan 0.000 0.486 119 P HA 0.178 nan 4.420 nan 0.000 0.269 119 P C 1.406 178.774 177.300 0.113 0.000 1.205 119 P CA 1.344 64.430 63.100 -0.023 0.000 0.780 119 P CB 0.053 31.522 31.700 -0.385 0.000 0.858 120 G N -0.153 108.840 108.800 0.321 0.000 2.480 120 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 120 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 120 G C 0.065 175.324 174.900 0.597 0.000 1.073 120 G CA 0.413 45.851 45.100 0.564 0.000 0.643 120 G HN 0.577 nan 8.290 nan 0.000 0.525 121 V N 1.500 121.685 119.914 0.451 0.000 2.407 121 V HA 0.700 4.820 4.120 0.000 0.000 0.278 121 V C 1.434 177.771 176.094 0.405 0.000 1.037 121 V CA 0.333 62.796 62.300 0.271 0.000 0.900 121 V CB 1.021 32.844 31.823 0.001 0.000 0.983 121 V HN 0.806 nan 8.190 nan 0.000 0.459 122 A N 5.214 128.080 122.820 0.076 0.000 1.821 122 A HA 0.095 4.415 4.320 0.000 0.000 0.215 122 A C 0.763 178.447 177.584 0.167 0.000 1.214 122 A CA 1.733 53.660 52.037 -0.183 0.000 0.608 122 A CB -0.262 18.454 19.000 -0.474 0.000 0.862 122 A HN 0.997 nan 8.150 nan 0.000 0.448 123 Y N -5.800 114.433 120.300 -0.113 0.000 2.805 123 Y HA 0.680 5.230 4.550 0.000 0.000 0.323 123 Y C -1.538 174.333 175.900 -0.048 0.000 1.279 123 Y CA -2.211 55.912 58.100 0.038 0.000 1.103 123 Y CB 0.609 39.070 38.460 0.002 0.000 1.324 123 Y HN 0.187 nan 8.280 nan 0.000 0.498 124 W N 0.865 122.256 121.300 0.153 0.000 2.619 124 W HA 0.716 5.376 4.660 0.000 0.000 0.327 124 W C -0.415 176.304 176.519 0.334 0.000 1.027 124 W CA -0.526 56.892 57.345 0.121 0.000 1.233 124 W CB 2.279 31.804 29.460 0.108 0.000 1.370 124 W HN 0.545 nan 8.180 nan 0.000 0.453 125 S N 1.290 117.233 115.700 0.404 0.000 2.686 125 S HA 0.907 5.377 4.470 0.000 0.000 0.270 125 S C -0.309 174.480 174.600 0.315 0.000 1.194 125 S CA -0.027 58.396 58.200 0.372 0.000 0.990 125 S CB 1.210 64.510 63.200 0.167 0.000 1.029 125 S HN 0.753 nan 8.310 nan 0.000 0.560 126 A N 1.001 123.877 122.820 0.093 0.000 2.259 126 A HA 0.471 4.791 4.320 0.000 0.000 0.276 126 A C -0.742 176.813 177.584 -0.049 0.000 0.938 126 A CA -0.676 51.217 52.037 -0.240 0.000 0.750 126 A CB -0.299 18.008 19.000 -1.156 0.000 0.919 126 A HN 0.954 nan 8.150 nan 0.000 0.346 127 S N 0.462 116.123 115.700 -0.066 0.000 2.566 127 S HA 0.959 5.429 4.470 0.000 0.000 0.298 127 S C -0.059 174.539 174.600 -0.004 0.000 1.083 127 S CA -0.183 58.038 58.200 0.036 0.000 0.978 127 S CB 1.790 65.013 63.200 0.038 0.000 1.073 127 S HN 2.242 nan 8.310 nan 0.000 0.491 128 V N -3.168 116.784 119.914 0.063 0.000 3.181 128 V HA 0.745 4.865 4.120 0.000 0.000 0.308 128 V C -3.365 172.760 176.094 0.050 0.000 1.214 128 V CA -3.009 59.307 62.300 0.027 0.000 1.053 128 V CB 0.840 32.661 31.823 -0.003 0.000 1.069 128 V HN 0.661 nan 8.190 nan 0.000 0.441 129 P HA 0.291 nan 4.420 nan 0.000 0.265 129 P C 0.063 177.390 177.300 0.047 0.000 1.193 129 P CA 0.678 63.799 63.100 0.034 0.000 0.765 129 P CB 0.346 32.064 31.700 0.029 0.000 0.823 130 A N 3.816 126.657 122.820 0.035 0.000 2.603 130 A HA 0.316 4.636 4.320 0.000 0.000 0.235 130 A C 1.609 179.217 177.584 0.040 0.000 1.035 130 A CA 0.902 52.956 52.037 0.029 0.000 0.755 130 A CB -1.371 17.637 19.000 0.014 0.000 0.954 130 A HN 0.930 nan 8.150 nan 0.000 0.511 131 G N 1.332 110.154 108.800 0.037 0.000 2.153 131 G HA2 -0.112 3.848 3.960 0.000 0.000 0.252 131 G HA3 -0.112 3.848 3.960 0.000 0.000 0.252 131 G C 0.521 175.487 174.900 0.111 0.000 0.994 131 G CA 1.420 46.556 45.100 0.060 0.000 0.698 131 G HN 2.436 nan 8.290 nan 0.000 0.521 132 T N -2.752 111.860 114.554 0.098 0.000 2.883 132 T HA 0.840 5.190 4.350 0.000 0.000 0.284 132 T C -0.534 174.215 174.700 0.082 0.000 1.041 132 T CA -1.016 61.188 62.100 0.173 0.000 1.007 132 T CB 2.375 71.316 68.868 0.122 0.000 1.220 132 T HN 0.466 nan 8.240 nan 0.000 0.552 133 F N 1.037 121.005 119.950 0.030 0.000 2.588 133 F HA 0.614 5.141 4.527 0.000 0.000 0.314 133 F C -2.115 173.508 175.800 -0.295 0.000 1.069 133 F CA -2.302 55.585 58.000 -0.188 0.000 0.931 133 F CB 1.720 40.719 39.000 -0.003 0.000 1.260 133 F HN 0.462 nan 8.300 nan 0.000 0.465 134 P HA 0.083 nan 4.420 nan 0.000 0.269 134 P C -0.493 176.839 177.300 0.052 0.000 1.200 134 P CA 0.287 63.227 63.100 -0.266 0.000 0.779 134 P CB 0.644 32.086 31.700 -0.432 0.000 0.841 135 T N -4.180 110.416 114.554 0.071 0.000 2.671 135 T HA 0.251 4.601 4.350 0.000 0.000 0.300 135 T C 1.196 175.982 174.700 0.143 0.000 1.238 135 T CA -0.092 62.090 62.100 0.136 0.000 1.020 135 T CB 0.188 69.102 68.868 0.076 0.000 1.503 135 T HN 0.261 nan 8.240 nan 0.000 0.497 136 S N 0.188 115.952 115.700 0.106 0.000 2.444 136 S HA -0.166 4.304 4.470 0.000 0.000 0.244 136 S C 2.054 176.696 174.600 0.070 0.000 1.025 136 S CA 1.186 59.435 58.200 0.082 0.000 0.995 136 S CB -1.033 62.195 63.200 0.047 0.000 0.781 136 S HN 1.113 nan 8.310 nan 0.000 0.496 137 A N 1.596 124.447 122.820 0.051 0.000 1.984 137 A HA 0.230 4.550 4.320 0.000 0.000 0.214 137 A C 1.514 179.099 177.584 0.000 0.000 1.173 137 A CA 0.868 52.919 52.037 0.023 0.000 0.673 137 A CB -0.741 18.265 19.000 0.009 0.000 0.830 137 A HN 0.606 nan 8.150 nan 0.000 0.453 138 T N -1.617 112.920 114.554 -0.028 0.000 2.913 138 T HA 0.542 4.892 4.350 0.000 0.000 0.287 138 T C -0.287 174.349 174.700 -0.106 0.000 1.008 138 T CA -0.217 61.805 62.100 -0.131 0.000 1.067 138 T CB 1.351 70.041 68.868 -0.297 0.000 0.996 138 T HN 0.059 nan 8.240 nan 0.000 0.513 139 T N 1.939 116.390 114.554 -0.171 0.000 2.879 139 T HA 0.491 4.841 4.350 0.000 0.000 0.290 139 T C -0.924 173.699 174.700 -0.128 0.000 0.993 139 T CA -0.495 61.579 62.100 -0.043 0.000 0.975 139 T CB 0.595 69.487 68.868 0.040 0.000 0.981 139 T HN 0.507 nan 8.240 nan 0.000 0.439 140 F N 3.218 123.224 119.950 0.092 0.000 2.420 140 F HA 0.411 4.938 4.527 0.000 0.000 0.352 140 F C 1.079 177.071 175.800 0.320 0.000 1.108 140 F CA -0.638 57.469 58.000 0.178 0.000 1.162 140 F CB 0.907 40.032 39.000 0.208 0.000 1.118 140 F HN 0.383 nan 8.300 nan 0.000 0.510 141 N N 4.655 123.542 118.700 0.311 0.000 2.430 141 N HA 0.440 5.180 4.740 0.000 0.000 0.298 141 N C -2.839 172.553 175.510 -0.196 0.000 1.130 141 N CA -1.485 51.620 53.050 0.092 0.000 0.894 141 N CB 1.972 40.443 38.487 -0.027 0.000 1.209 141 N HN 0.213 nan 8.380 nan 0.000 0.503 142 P HA 0.317 nan 4.420 nan 0.000 0.285 142 P C -0.917 175.935 177.300 -0.747 0.000 1.269 142 P CA -0.475 61.971 63.100 -1.090 0.000 0.844 142 P CB 1.525 32.300 31.700 -1.542 0.000 1.094 143 V N 2.158 121.562 119.914 -0.851 0.000 2.380 143 V HA 0.219 4.339 4.120 0.000 0.000 0.286 143 V C -0.046 175.738 176.094 -0.517 0.000 1.015 143 V CA -0.651 61.224 62.300 -0.709 0.000 0.834 143 V CB 0.557 31.681 31.823 -1.165 0.000 1.009 143 V HN 0.497 nan 8.190 nan 0.000 0.428 144 N N 2.929 121.434 118.700 -0.325 0.000 2.467 144 N HA 0.443 5.183 4.740 0.000 0.000 0.262 144 N C -0.732 174.791 175.510 0.022 0.000 1.234 144 N CA -0.357 52.630 53.050 -0.104 0.000 0.952 144 N CB 0.428 38.875 38.487 -0.065 0.000 1.158 144 N HN 0.517 nan 8.380 nan 0.000 0.463 145 Y N 0.633 120.999 120.300 0.110 0.000 2.304 145 Y HA 0.226 4.776 4.550 0.000 0.000 0.327 145 Y C -1.526 174.463 175.900 0.148 0.000 1.209 145 Y CA -1.741 56.448 58.100 0.149 0.000 1.299 145 Y CB 0.370 38.948 38.460 0.197 0.000 1.249 145 Y HN 0.442 nan 8.280 nan 0.000 0.519 146 P HA -0.062 nan 4.420 nan 0.000 0.263 146 P C 0.306 177.716 177.300 0.183 0.000 1.168 146 P CA 1.124 64.335 63.100 0.185 0.000 0.759 146 P CB 0.453 32.246 31.700 0.155 0.000 0.782 147 G N 2.760 111.649 108.800 0.149 0.000 2.324 147 G HA2 -0.313 3.647 3.960 0.000 0.000 0.292 147 G HA3 -0.313 3.647 3.960 0.000 0.000 0.292 147 G C 0.112 175.093 174.900 0.135 0.000 1.079 147 G CA 0.122 45.291 45.100 0.116 0.000 1.026 147 G HN 0.563 nan 8.290 nan 0.000 0.506 148 F N 0.914 120.903 119.950 0.065 0.000 2.163 148 F HA -0.062 4.465 4.527 0.000 0.000 0.297 148 F C 2.768 178.609 175.800 0.069 0.000 1.094 148 F CA 2.543 60.617 58.000 0.123 0.000 1.290 148 F CB -0.169 38.924 39.000 0.154 0.000 1.017 148 F HN 0.383 nan 8.300 nan 0.000 0.483 149 T N -2.358 112.375 114.554 0.299 0.000 2.833 149 T HA -0.165 4.185 4.350 0.000 0.000 0.269 149 T C 1.981 176.644 174.700 -0.061 0.000 1.054 149 T CA 1.500 63.691 62.100 0.151 0.000 1.135 149 T CB -0.974 67.985 68.868 0.153 0.000 0.869 149 T HN 0.263 nan 8.240 nan 0.000 0.466 150 S N 0.803 116.451 115.700 -0.085 0.000 2.507 150 S HA 0.159 4.629 4.470 0.000 0.000 0.235 150 S C 1.857 176.272 174.600 -0.308 0.000 0.988 150 S CA 0.789 58.903 58.200 -0.142 0.000 0.944 150 S CB -0.274 62.876 63.200 -0.083 0.000 0.762 150 S HN 0.413 nan 8.310 nan 0.000 0.526 151 M N -0.360 118.898 119.600 -0.569 0.000 2.906 151 M HA 0.299 4.779 4.480 0.000 0.000 0.252 151 M C -0.114 175.511 176.300 -1.124 0.000 1.359 151 M CA 0.966 55.628 55.300 -1.064 0.000 1.239 151 M CB -0.240 31.276 32.600 -1.807 0.000 1.229 151 M HN 0.252 nan 8.290 nan 0.000 0.547 152 F N 1.151 120.822 119.950 -0.464 0.000 2.798 152 F HA 0.519 5.046 4.527 0.000 0.000 0.333 152 F C 1.345 177.009 175.800 -0.228 0.000 1.324 152 F CA -0.529 57.225 58.000 -0.411 0.000 1.183 152 F CB -0.775 37.842 39.000 -0.640 0.000 1.132 152 F HN 0.312 nan 8.300 nan 0.000 0.521 153 G N 1.611 110.376 108.800 -0.059 0.000 2.522 153 G HA2 -0.326 3.634 3.960 0.000 0.000 0.436 153 G HA3 -0.326 3.634 3.960 0.000 0.000 0.436 153 G C 0.804 175.765 174.900 0.102 0.000 1.353 153 G CA 0.723 45.832 45.100 0.016 0.000 0.917 153 G HN 0.527 nan 8.290 nan 0.000 0.527 154 T N -2.840 111.768 114.554 0.090 0.000 3.145 154 T HA 0.518 4.868 4.350 0.000 0.000 0.281 154 T C 0.485 175.242 174.700 0.095 0.000 1.003 154 T CA 1.041 63.205 62.100 0.107 0.000 0.901 154 T CB 0.454 69.365 68.868 0.072 0.000 1.112 154 T HN 1.514 nan 8.240 nan 0.000 0.535 155 T N 0.401 115.011 114.554 0.094 0.000 2.991 155 T HA 0.407 4.757 4.350 0.000 0.000 0.303 155 T C 1.301 176.054 174.700 0.088 0.000 1.015 155 T CA 0.178 62.325 62.100 0.079 0.000 1.007 155 T CB 1.713 70.614 68.868 0.055 0.000 1.034 155 T HN 0.080 nan 8.240 nan 0.000 0.446 156 S N 2.856 118.611 115.700 0.091 0.000 2.444 156 S HA -0.173 4.297 4.470 0.000 0.000 0.244 156 S C 1.493 176.140 174.600 0.078 0.000 1.025 156 S CA 1.974 60.231 58.200 0.094 0.000 0.995 156 S CB -1.172 62.080 63.200 0.086 0.000 0.781 156 S HN 1.170 nan 8.310 nan 0.000 0.496 157 T N -0.526 114.066 114.554 0.063 0.000 3.287 157 T HA 0.500 4.850 4.350 0.000 0.000 0.253 157 T C 0.265 174.992 174.700 0.045 0.000 0.975 157 T CA -0.031 62.100 62.100 0.052 0.000 0.912 157 T CB -0.457 68.436 68.868 0.041 0.000 1.071 157 T HN 0.659 nan 8.240 nan 0.000 0.578 158 S N -0.248 115.483 115.700 0.052 0.000 2.708 158 S HA 0.430 4.900 4.470 0.000 0.000 0.141 158 S C 0.547 175.178 174.600 0.051 0.000 1.349 158 S CA -1.002 57.222 58.200 0.040 0.000 1.206 158 S CB 0.615 63.832 63.200 0.030 0.000 1.603 158 S HN 0.196 nan 8.310 nan 0.000 0.415 159 R N 1.500 122.036 120.500 0.059 0.000 2.164 159 R HA 0.214 4.554 4.340 0.000 0.000 0.198 159 R C 2.066 178.417 176.300 0.085 0.000 1.028 159 R CA 1.256 57.414 56.100 0.097 0.000 1.083 159 R CB -1.338 28.991 30.300 0.047 0.000 1.026 159 R HN 0.721 nan 8.270 nan 0.000 0.514 160 S N 1.545 117.274 115.700 0.048 0.000 2.626 160 S HA -0.095 4.375 4.470 0.000 0.000 0.245 160 S C 0.868 175.468 174.600 -0.001 0.000 0.973 160 S CA 0.952 59.169 58.200 0.030 0.000 0.959 160 S CB -0.210 63.009 63.200 0.031 0.000 0.762 160 S HN 0.054 nan 8.310 nan 0.000 0.539 161 D N 1.634 122.026 120.400 -0.013 0.000 2.084 161 D HA -0.034 4.606 4.640 0.000 0.000 0.196 161 D C 2.342 178.597 176.300 -0.075 0.000 0.985 161 D CA 1.246 55.221 54.000 -0.041 0.000 0.826 161 D CB -0.090 40.684 40.800 -0.043 0.000 0.978 161 D HN 0.409 nan 8.370 nan 0.000 0.456 162 Q N -0.336 119.388 119.800 -0.127 0.000 2.259 162 Q HA 0.113 4.453 4.340 0.000 0.000 0.201 162 Q C 0.397 176.308 176.000 -0.148 0.000 0.938 162 Q CA 0.386 56.093 55.803 -0.160 0.000 0.872 162 Q CB 0.958 29.545 28.738 -0.251 0.000 0.971 162 Q HN 0.247 nan 8.270 nan 0.000 0.494 163 V N -1.372 118.439 119.914 -0.171 0.000 2.841 163 V HA 0.480 4.600 4.120 0.000 0.000 0.310 163 V C 0.803 176.871 176.094 -0.042 0.000 1.090 163 V CA -0.137 62.087 62.300 -0.127 0.000 0.930 163 V CB 1.831 33.486 31.823 -0.281 0.000 1.014 163 V HN 0.121 nan 8.190 nan 0.000 0.425 164 S N 2.409 118.106 115.700 -0.005 0.000 2.421 164 S HA 0.232 4.702 4.470 0.000 0.000 0.224 164 S C 0.781 175.422 174.600 0.068 0.000 1.035 164 S CA 0.555 58.769 58.200 0.023 0.000 0.953 164 S CB -0.046 63.159 63.200 0.008 0.000 0.810 164 S HN 0.939 nan 8.310 nan 0.000 0.497 165 S N 0.557 116.283 115.700 0.043 0.000 2.632 165 S HA 0.814 5.284 4.470 0.000 0.000 0.289 165 S C -0.949 173.761 174.600 0.182 0.000 1.115 165 S CA -0.899 57.347 58.200 0.077 0.000 0.889 165 S CB 1.701 64.796 63.200 -0.176 0.000 1.116 165 S HN 0.639 nan 8.310 nan 0.000 0.486 166 F N -0.340 119.587 119.950 -0.038 0.000 2.662 166 F HA 0.880 5.407 4.527 0.000 0.000 0.312 166 F C -1.131 174.701 175.800 0.054 0.000 1.113 166 F CA -1.282 56.707 58.000 -0.019 0.000 0.951 166 F CB 1.519 40.559 39.000 0.066 0.000 1.344 166 F HN 0.670 nan 8.300 nan 0.000 0.462 167 R N 1.726 122.120 120.500 -0.177 0.000 2.522 167 R HA 0.428 4.768 4.340 0.000 0.000 0.273 167 R C -2.530 173.736 176.300 -0.056 0.000 1.133 167 R CA -0.807 55.190 56.100 -0.172 0.000 0.969 167 R CB 0.965 31.322 30.300 0.095 0.000 1.235 167 R HN 0.783 nan 8.270 nan 0.000 0.433 168 Y N 1.652 121.951 120.300 -0.002 0.000 2.346 168 Y HA 0.398 4.948 4.550 0.000 0.000 0.330 168 Y C 1.126 177.113 175.900 0.145 0.000 1.178 168 Y CA 1.009 59.151 58.100 0.069 0.000 1.331 168 Y CB 1.886 40.380 38.460 0.057 0.000 1.253 168 Y HN 0.921 nan 8.280 nan 0.000 0.529 169 A N 1.574 124.605 122.820 0.352 0.000 1.983 169 A HA 0.239 4.559 4.320 0.000 0.000 0.207 169 A C 0.690 178.465 177.584 0.319 0.000 1.412 169 A CA 0.843 53.091 52.037 0.351 0.000 0.750 169 A CB -0.411 18.746 19.000 0.263 0.000 1.047 169 A HN 0.602 nan 8.150 nan 0.000 0.504 170 S N -1.842 113.995 115.700 0.227 0.000 2.810 170 S HA 0.793 5.263 4.470 0.000 0.000 0.315 170 S C -0.602 174.032 174.600 0.057 0.000 1.138 170 S CA -0.324 57.938 58.200 0.103 0.000 0.889 170 S CB 1.541 64.800 63.200 0.098 0.000 1.236 170 S HN 0.841 nan 8.310 nan 0.000 0.548 171 M N 1.936 121.494 119.600 -0.070 0.000 2.528 171 M HA 0.329 4.809 4.480 0.000 0.000 0.173 171 M C -2.593 173.520 176.300 -0.312 0.000 0.930 171 M CA -0.193 55.007 55.300 -0.166 0.000 0.802 171 M CB 0.677 33.135 32.600 -0.236 0.000 2.774 171 M HN 0.868 nan 8.290 nan 0.000 0.391 172 N N 2.830 121.212 118.700 -0.530 0.000 2.262 172 N HA 0.774 5.514 4.740 0.000 0.000 0.295 172 N C -1.809 173.134 175.510 -0.945 0.000 1.161 172 N CA -0.640 51.945 53.050 -0.775 0.000 0.767 172 N CB 3.165 41.165 38.487 -0.812 0.000 1.499 172 N HN 0.420 nan 8.380 nan 0.000 0.476 173 V N -0.633 118.819 119.914 -0.772 0.000 2.876 173 V HA 0.941 5.061 4.120 0.000 0.000 0.312 173 V C -0.628 175.212 176.094 -0.422 0.000 1.085 173 V CA -0.366 61.594 62.300 -0.567 0.000 0.945 173 V CB 1.906 33.489 31.823 -0.400 0.000 1.017 173 V HN 0.818 nan 8.190 nan 0.000 0.428 174 G N 4.672 113.319 108.800 -0.255 0.000 2.667 174 G HA2 0.720 4.680 3.960 0.000 0.000 0.298 174 G HA3 0.720 4.680 3.960 0.000 0.000 0.298 174 G C -1.662 172.971 174.900 -0.444 0.000 1.377 174 G CA -0.555 44.380 45.100 -0.276 0.000 0.964 174 G HN 0.786 nan 8.290 nan 0.000 0.493 175 I N 1.639 121.869 120.570 -0.567 0.000 2.493 175 I HA 0.225 4.395 4.170 0.000 0.000 0.279 175 I C -1.257 174.618 176.117 -0.404 0.000 1.045 175 I CA -0.640 60.445 61.300 -0.358 0.000 1.106 175 I CB 1.507 39.378 38.000 -0.215 0.000 1.216 175 I HN 0.385 nan 8.210 nan 0.000 0.459 176 Y N 6.550 126.833 120.300 -0.029 0.000 2.385 176 Y HA 0.401 4.951 4.550 0.000 0.000 0.341 176 Y C -2.284 173.569 175.900 -0.078 0.000 0.965 176 Y CA -3.047 55.015 58.100 -0.063 0.000 1.180 176 Y CB 0.499 38.948 38.460 -0.018 0.000 1.139 176 Y HN 0.344 nan 8.280 nan 0.000 0.502 177 P HA 0.012 nan 4.420 nan 0.000 0.268 177 P C 0.634 177.968 177.300 0.056 0.000 1.205 177 P CA 0.152 63.203 63.100 -0.081 0.000 0.771 177 P CB 0.759 32.264 31.700 -0.325 0.000 0.858 178 T N -1.854 112.783 114.554 0.138 0.000 3.288 178 T HA 0.276 4.626 4.350 0.000 0.000 0.293 178 T C 0.029 174.819 174.700 0.149 0.000 1.008 178 T CA -0.252 61.921 62.100 0.122 0.000 0.929 178 T CB -0.475 68.464 68.868 0.117 0.000 1.152 178 T HN 0.161 nan 8.240 nan 0.000 0.517 179 S N 2.824 118.643 115.700 0.199 0.000 2.608 179 S HA 0.485 4.955 4.470 0.000 0.000 0.291 179 S C 0.270 175.002 174.600 0.220 0.000 1.146 179 S CA -1.028 57.312 58.200 0.234 0.000 1.043 179 S CB 1.013 64.425 63.200 0.354 0.000 1.037 179 S HN 0.799 nan 8.310 nan 0.000 0.520 180 N N 1.090 119.912 118.700 0.202 0.000 2.408 180 N HA 0.210 4.950 4.740 0.000 0.000 0.260 180 N C 0.251 175.941 175.510 0.299 0.000 1.242 180 N CA -0.806 52.356 53.050 0.186 0.000 0.959 180 N CB 0.461 39.019 38.487 0.118 0.000 1.201 180 N HN 0.470 nan 8.380 nan 0.000 0.511 181 L N -0.556 120.821 121.223 0.256 0.000 2.675 181 L HA 0.020 4.360 4.340 0.000 0.000 0.238 181 L C 1.689 178.633 176.870 0.123 0.000 1.155 181 L CA 0.532 55.570 54.840 0.331 0.000 0.881 181 L CB -0.456 41.745 42.059 0.236 0.000 1.008 181 L HN 0.702 nan 8.230 nan 0.000 0.443 182 M N -0.459 119.184 119.600 0.071 0.000 2.306 182 M HA 0.009 4.489 4.480 0.000 0.000 0.292 182 M C 1.410 177.673 176.300 -0.062 0.000 1.018 182 M CA 0.253 55.540 55.300 -0.022 0.000 1.007 182 M CB 0.410 33.014 32.600 0.006 0.000 1.510 182 M HN 0.279 nan 8.290 nan 0.000 0.537 183 Q N 0.036 119.821 119.800 -0.025 0.000 2.586 183 Q HA 0.198 4.538 4.340 0.000 0.000 0.243 183 Q C 0.774 176.735 176.000 -0.064 0.000 0.846 183 Q CA -0.305 55.483 55.803 -0.025 0.000 0.959 183 Q CB -0.437 28.337 28.738 0.060 0.000 1.227 183 Q HN 0.396 nan 8.270 nan 0.000 0.611 184 F N 2.298 122.279 119.950 0.051 0.000 2.521 184 F HA 0.469 4.996 4.527 0.000 0.000 0.298 184 F C 0.103 175.910 175.800 0.010 0.000 1.289 184 F CA -0.062 57.966 58.000 0.048 0.000 1.315 184 F CB 0.126 39.238 39.000 0.187 0.000 1.257 184 F HN 0.300 nan 8.300 nan 0.000 0.541 185 A N -0.123 122.848 122.820 0.251 0.000 2.586 185 A HA 0.559 4.879 4.320 0.000 0.000 0.303 185 A C -0.339 177.306 177.584 0.103 0.000 0.915 185 A CA -0.291 51.803 52.037 0.095 0.000 0.626 185 A CB -0.433 18.495 19.000 -0.121 0.000 1.331 185 A HN 2.994 nan 8.150 nan 0.000 0.424 186 G N -0.781 108.073 108.800 0.090 0.000 2.422 186 G HA2 0.604 4.564 3.960 0.000 0.000 0.607 186 G HA3 0.604 4.564 3.960 0.000 0.000 0.607 186 G C -0.126 174.828 174.900 0.089 0.000 1.270 186 G CA 0.349 45.461 45.100 0.019 0.000 0.992 186 G HN 2.887 nan 8.290 nan 0.000 0.499 187 S N -1.426 114.297 115.700 0.038 0.000 2.627 187 S HA 0.857 5.327 4.470 0.000 0.000 0.283 187 S C -0.739 173.885 174.600 0.040 0.000 1.127 187 S CA -0.844 57.384 58.200 0.047 0.000 0.863 187 S CB 2.311 65.506 63.200 -0.009 0.000 1.121 187 S HN 1.163 nan 8.310 nan 0.000 0.479 188 I N 1.307 121.897 120.570 0.033 0.000 2.498 188 I HA 0.599 4.769 4.170 0.000 0.000 0.290 188 I C -0.757 175.410 176.117 0.083 0.000 1.032 188 I CA -0.299 61.032 61.300 0.052 0.000 1.073 188 I CB 2.377 40.436 38.000 0.098 0.000 1.251 188 I HN 0.909 nan 8.210 nan 0.000 0.426 189 T N 5.608 120.237 114.554 0.124 0.000 3.109 189 T HA 0.617 4.967 4.350 0.000 0.000 0.311 189 T C -1.288 173.633 174.700 0.368 0.000 1.011 189 T CA -0.420 61.819 62.100 0.233 0.000 1.026 189 T CB 1.162 70.115 68.868 0.141 0.000 1.047 189 T HN 0.206 nan 8.240 nan 0.000 0.448 190 V N 6.075 126.278 119.914 0.482 0.000 2.628 190 V HA 0.923 5.043 4.120 0.000 0.000 0.306 190 V C -0.520 175.859 176.094 0.475 0.000 1.045 190 V CA -0.756 61.734 62.300 0.317 0.000 0.905 190 V CB 1.300 33.187 31.823 0.107 0.000 0.997 190 V HN 1.017 nan 8.190 nan 0.000 0.436 191 W N 2.718 124.061 121.300 0.072 0.000 3.025 191 W HA 0.795 5.455 4.660 0.000 0.000 0.343 191 W C -1.497 175.046 176.519 0.040 0.000 1.246 191 W CA -1.136 56.248 57.345 0.066 0.000 1.178 191 W CB 1.380 30.895 29.460 0.091 0.000 1.463 191 W HN 0.300 nan 8.180 nan 0.000 0.578 192 K N 1.656 122.189 120.400 0.221 0.000 2.292 192 K HA 0.652 4.972 4.320 0.000 0.000 0.257 192 K C -1.370 175.304 176.600 0.122 0.000 0.940 192 K CA -0.630 55.689 56.287 0.053 0.000 0.811 192 K CB 1.978 34.493 32.500 0.025 0.000 1.120 192 K HN 0.524 nan 8.250 nan 0.000 0.428 193 C N 3.472 122.797 119.300 0.041 0.000 2.382 193 C HA 0.409 4.869 4.460 0.000 0.000 0.327 193 C C -2.065 172.958 174.990 0.054 0.000 1.250 193 C CA -1.557 57.513 59.018 0.087 0.000 1.707 193 C CB 1.171 28.964 27.740 0.088 0.000 2.272 193 C HN 0.632 nan 8.230 nan 0.000 0.506 194 P HA 0.125 nan 4.420 nan 0.000 0.214 194 P C -0.398 176.931 177.300 0.049 0.000 1.826 194 P CA 0.246 63.373 63.100 0.045 0.000 0.977 194 P CB 0.062 31.782 31.700 0.034 0.000 1.930 195 V N 3.856 123.821 119.914 0.084 0.000 2.455 195 V HA 0.150 4.270 4.120 0.000 0.000 0.273 195 V C 0.718 176.888 176.094 0.126 0.000 1.045 195 V CA 0.258 62.599 62.300 0.069 0.000 0.976 195 V CB 0.671 32.555 31.823 0.101 0.000 0.993 195 V HN 0.252 nan 8.190 nan 0.000 0.475 196 K N 4.451 124.810 120.400 -0.069 0.000 2.281 196 K HA 0.567 4.887 4.320 0.000 0.000 0.242 196 K C -0.890 175.449 176.600 -0.435 0.000 0.971 196 K CA -1.015 55.195 56.287 -0.129 0.000 0.834 196 K CB 2.602 35.066 32.500 -0.060 0.000 1.181 196 K HN 0.453 nan 8.250 nan 0.000 0.435 197 L N 1.012 121.939 121.223 -0.493 0.000 2.264 197 L HA 0.276 4.617 4.340 0.000 0.000 0.287 197 L C 0.268 176.989 176.870 -0.249 0.000 1.039 197 L CA 0.377 54.897 54.840 -0.533 0.000 0.829 197 L CB 1.037 42.749 42.059 -0.578 0.000 1.211 197 L HN 0.643 nan 8.230 nan 0.000 0.427 198 S N 2.159 117.738 115.700 -0.201 0.000 3.339 198 S HA 0.712 5.182 4.470 0.000 0.000 0.221 198 S C -0.244 174.345 174.600 -0.019 0.000 1.059 198 S CA 0.255 58.401 58.200 -0.091 0.000 1.365 198 S CB 1.075 64.219 63.200 -0.093 0.000 1.065 198 S HN 0.776 nan 8.310 nan 0.000 0.618 199 T N -0.543 113.996 114.554 -0.025 0.000 2.982 199 T HA 0.623 4.973 4.350 0.000 0.000 0.321 199 T C -1.437 173.235 174.700 -0.046 0.000 1.229 199 T CA -0.603 61.493 62.100 -0.007 0.000 1.044 199 T CB 1.133 70.011 68.868 0.018 0.000 1.184 199 T HN 0.464 nan 8.240 nan 0.000 0.477 200 V N 3.352 123.224 119.914 -0.071 0.000 2.628 200 V HA 0.781 4.901 4.120 0.000 0.000 0.306 200 V C -0.866 175.209 176.094 -0.033 0.000 1.045 200 V CA -0.588 61.645 62.300 -0.111 0.000 0.905 200 V CB 1.719 33.391 31.823 -0.251 0.000 0.997 200 V HN 1.182 nan 8.190 nan 0.000 0.436 201 Q N 6.780 126.597 119.800 0.029 0.000 2.309 201 Q HA 0.625 4.965 4.340 0.000 0.000 0.270 201 Q C -1.684 174.488 176.000 0.286 0.000 1.023 201 Q CA -0.668 55.237 55.803 0.169 0.000 0.758 201 Q CB 1.623 30.414 28.738 0.089 0.000 1.247 201 Q HN 0.799 nan 8.270 nan 0.000 0.455 202 F N 1.648 121.586 119.950 -0.020 0.000 2.601 202 F HA 0.838 5.365 4.527 0.000 0.000 0.309 202 F C -2.886 172.904 175.800 -0.016 0.000 1.089 202 F CA -2.605 55.384 58.000 -0.017 0.000 0.940 202 F CB 2.044 41.034 39.000 -0.017 0.000 1.273 202 F HN 0.301 nan 8.300 nan 0.000 0.450 203 P HA 0.427 nan 4.420 nan 0.000 0.287 203 P C -1.250 175.866 177.300 -0.307 0.000 1.270 203 P CA -0.481 62.495 63.100 -0.206 0.000 0.844 203 P CB 2.686 34.337 31.700 -0.081 0.000 1.068 204 V N -1.692 118.048 119.914 -0.290 0.000 2.914 204 V HA 0.858 4.978 4.120 0.000 0.000 0.314 204 V C -0.270 175.742 176.094 -0.135 0.000 1.084 204 V CA -1.446 60.711 62.300 -0.239 0.000 0.963 204 V CB 1.475 33.129 31.823 -0.282 0.000 1.025 204 V HN 0.630 nan 8.190 nan 0.000 0.432 205 A N 2.888 125.652 122.820 -0.094 0.000 2.506 205 A HA 0.747 5.067 4.320 0.000 0.000 0.320 205 A C 0.503 178.053 177.584 -0.056 0.000 1.424 205 A CA 0.305 52.305 52.037 -0.062 0.000 1.044 205 A CB -0.822 18.152 19.000 -0.043 0.000 1.140 205 A HN 1.493 nan 8.150 nan 0.000 0.538 206 T N -1.195 113.326 114.554 -0.056 0.000 2.773 206 T HA 0.677 5.027 4.350 0.000 0.000 0.278 206 T C -1.109 173.570 174.700 -0.036 0.000 1.011 206 T CA -0.665 61.407 62.100 -0.046 0.000 1.014 206 T CB 1.664 70.500 68.868 -0.053 0.000 1.293 206 T HN 0.288 nan 8.240 nan 0.000 0.554 207 D N 1.211 121.594 120.400 -0.029 0.000 2.471 207 D HA 0.614 5.254 4.640 0.000 0.000 0.245 207 D C -2.201 174.085 176.300 -0.022 0.000 1.116 207 D CA -1.177 52.809 54.000 -0.023 0.000 0.853 207 D CB 0.956 41.745 40.800 -0.018 0.000 1.123 207 D HN 0.423 nan 8.370 nan 0.000 0.540 208 P HA 0.439 nan 4.420 nan 0.000 0.277 208 P C -0.964 176.317 177.300 -0.031 0.000 1.276 208 P CA -0.788 62.298 63.100 -0.023 0.000 0.788 208 P CB 0.488 32.175 31.700 -0.021 0.000 1.114 209 A N -0.057 122.743 122.820 -0.032 0.000 2.445 209 A HA 0.502 4.822 4.320 0.000 0.000 0.242 209 A C 0.300 177.855 177.584 -0.048 0.000 1.075 209 A CA 0.438 52.450 52.037 -0.042 0.000 0.777 209 A CB -0.228 18.750 19.000 -0.037 0.000 1.013 209 A HN 0.544 nan 8.150 nan 0.000 0.493 210 T N -0.039 114.474 114.554 -0.067 0.000 2.868 210 T HA 0.553 4.903 4.350 0.000 0.000 0.306 210 T C -0.869 173.768 174.700 -0.104 0.000 1.224 210 T CA -0.225 61.831 62.100 -0.074 0.000 1.012 210 T CB 1.452 70.277 68.868 -0.072 0.000 1.221 210 T HN 0.918 nan 8.240 nan 0.000 0.499 211 S N 1.888 117.534 115.700 -0.090 0.000 2.498 211 S HA 0.681 5.151 4.470 0.000 0.000 0.317 211 S C 0.019 174.562 174.600 -0.095 0.000 1.090 211 S CA -0.563 57.574 58.200 -0.104 0.000 1.089 211 S CB 0.449 63.621 63.200 -0.048 0.000 0.997 211 S HN 0.902 nan 8.310 nan 0.000 0.470 212 S N 4.634 120.237 115.700 -0.163 0.000 2.745 212 S HA 0.856 5.326 4.470 0.000 0.000 0.292 212 S C -0.510 174.167 174.600 0.127 0.000 1.127 212 S CA -0.825 57.340 58.200 -0.059 0.000 1.007 212 S CB 1.115 64.241 63.200 -0.124 0.000 1.165 212 S HN 0.991 nan 8.310 nan 0.000 0.544 213 L N 0.303 121.624 121.223 0.165 0.000 2.751 213 L HA 0.655 4.995 4.340 0.000 0.000 0.261 213 L C -1.848 175.065 176.870 0.072 0.000 0.927 213 L CA -0.696 54.235 54.840 0.151 0.000 0.968 213 L CB 1.302 43.402 42.059 0.068 0.000 1.432 213 L HN 0.807 nan 8.230 nan 0.000 0.439 214 V N -0.213 119.728 119.914 0.045 0.000 3.160 214 V HA 0.556 4.676 4.120 0.000 0.000 0.310 214 V C -0.086 175.980 176.094 -0.047 0.000 1.181 214 V CA -0.999 61.272 62.300 -0.048 0.000 1.047 214 V CB 1.687 33.511 31.823 0.003 0.000 1.068 214 V HN 0.854 nan 8.190 nan 0.000 0.441 215 H N 0.240 119.292 119.070 -0.030 0.000 2.948 215 H HA 0.476 5.032 4.556 0.000 0.000 0.351 215 H C 0.115 175.371 175.328 -0.121 0.000 1.079 215 H CA 1.282 57.289 56.048 -0.069 0.000 1.407 215 H CB 0.794 30.524 29.762 -0.052 0.000 1.373 215 H HN 0.887 nan 8.280 nan 0.000 0.605 216 T N 3.224 117.760 114.554 -0.031 0.000 3.193 216 T HA 0.245 4.595 4.350 0.000 0.000 0.332 216 T C -1.001 173.550 174.700 -0.248 0.000 1.208 216 T CA -0.845 61.167 62.100 -0.146 0.000 1.080 216 T CB 0.594 69.369 68.868 -0.156 0.000 1.180 216 T HN 0.369 nan 8.240 nan 0.000 0.469 217 L N 4.899 125.923 121.223 -0.333 0.000 2.360 217 L HA 0.500 4.840 4.340 0.000 0.000 0.276 217 L C 0.360 177.024 176.870 -0.343 0.000 1.121 217 L CA -0.805 53.756 54.840 -0.465 0.000 0.845 217 L CB 1.148 42.862 42.059 -0.574 0.000 1.143 217 L HN 0.553 nan 8.230 nan 0.000 0.452 218 V N 0.272 120.005 119.914 -0.302 0.000 2.350 218 V HA 0.797 4.917 4.120 0.000 0.000 0.276 218 V C 0.788 176.776 176.094 -0.177 0.000 1.028 218 V CA 0.110 62.284 62.300 -0.210 0.000 0.860 218 V CB 0.777 32.506 31.823 -0.157 0.000 0.990 218 V HN 1.016 nan 8.190 nan 0.000 0.453 219 G N 3.716 112.419 108.800 -0.161 0.000 2.148 219 G HA2 -0.179 3.781 3.960 0.000 0.000 0.203 219 G HA3 -0.179 3.781 3.960 0.000 0.000 0.203 219 G C 0.246 175.085 174.900 -0.101 0.000 0.993 219 G CA 0.020 45.056 45.100 -0.107 0.000 0.661 219 G HN 0.632 nan 8.290 nan 0.000 0.518 220 L N 1.037 122.138 121.223 -0.203 0.000 2.362 220 L HA 0.013 4.353 4.340 0.000 0.000 0.219 220 L C 2.198 179.017 176.870 -0.086 0.000 1.134 220 L CA 1.847 56.569 54.840 -0.196 0.000 0.807 220 L CB -0.978 40.687 42.059 -0.657 0.000 0.927 220 L HN 0.272 nan 8.230 nan 0.000 0.447 221 D N 0.671 120.999 120.400 -0.119 0.000 2.280 221 D HA -0.188 4.453 4.640 0.000 0.000 0.206 221 D C 2.002 178.338 176.300 0.060 0.000 0.988 221 D CA 1.539 55.513 54.000 -0.044 0.000 0.886 221 D CB 0.166 40.927 40.800 -0.064 0.000 0.914 221 D HN 0.439 nan 8.370 nan 0.000 0.473 222 G N 0.553 109.414 108.800 0.102 0.000 2.421 222 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 222 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 222 G C 1.765 176.915 174.900 0.418 0.000 1.143 222 G CA 0.203 45.429 45.100 0.210 0.000 0.784 222 G HN 0.243 nan 8.290 nan 0.000 0.541 223 V N 1.417 121.580 119.914 0.414 0.000 3.186 223 V HA -0.033 4.087 4.120 0.000 0.000 0.270 223 V C 2.385 178.917 176.094 0.730 0.000 1.149 223 V CA 0.611 63.272 62.300 0.602 0.000 1.160 223 V CB -0.314 31.832 31.823 0.538 0.000 0.758 223 V HN 0.273 nan 8.190 nan 0.000 0.516 224 L N -0.294 121.177 121.223 0.413 0.000 2.552 224 L HA 0.320 4.660 4.340 0.000 0.000 0.227 224 L C 0.821 177.390 176.870 -0.502 0.000 1.146 224 L CA 1.044 55.954 54.840 0.117 0.000 0.858 224 L CB -0.738 41.326 42.059 0.009 0.000 0.969 224 L HN 0.504 nan 8.230 nan 0.000 0.451 225 A N -0.632 122.078 122.820 -0.183 0.000 2.604 225 A HA 0.514 4.834 4.320 0.000 0.000 0.295 225 A C -0.628 176.659 177.584 -0.495 0.000 1.067 225 A CA -0.523 51.247 52.037 -0.444 0.000 0.683 225 A CB 1.382 20.164 19.000 -0.363 0.000 1.281 225 A HN -0.131 nan 8.150 nan 0.000 0.407 226 V N 0.914 120.440 119.914 -0.647 0.000 2.326 226 V HA 0.533 4.653 4.120 0.000 0.000 0.249 226 V C 0.958 176.612 176.094 -0.732 0.000 1.114 226 V CA -0.020 61.542 62.300 -1.230 0.000 1.028 226 V CB -0.307 31.112 31.823 -0.674 0.000 1.170 226 V HN 1.332 nan 8.190 nan 0.000 0.494 227 G N 6.587 114.930 108.800 -0.761 0.000 2.248 227 G HA2 0.245 4.205 3.960 0.000 0.000 0.260 227 G HA3 0.245 4.205 3.960 0.000 0.000 0.260 227 G C -0.349 174.466 174.900 -0.140 0.000 1.214 227 G CA -0.434 44.496 45.100 -0.285 0.000 0.979 227 G HN 0.672 nan 8.290 nan 0.000 0.454 228 P HA -0.243 nan 4.420 nan 0.000 0.232 228 P C 0.315 177.612 177.300 -0.005 0.000 1.150 228 P CA 1.432 64.503 63.100 -0.048 0.000 0.911 228 P CB 0.212 31.891 31.700 -0.036 0.000 0.776 229 D N 0.823 121.235 120.400 0.021 0.000 2.483 229 D HA 0.210 4.850 4.640 0.000 0.000 0.220 229 D C 0.524 176.892 176.300 0.112 0.000 1.173 229 D CA -0.098 53.938 54.000 0.060 0.000 0.964 229 D CB -0.626 40.212 40.800 0.063 0.000 1.046 229 D HN 0.405 nan 8.370 nan 0.000 0.517 230 N N 0.286 119.056 118.700 0.115 0.000 2.972 230 N HA 0.519 5.259 4.740 0.000 0.000 0.262 230 N C -1.715 173.931 175.510 0.226 0.000 1.478 230 N CA -1.023 52.145 53.050 0.196 0.000 0.841 230 N CB 0.958 39.537 38.487 0.152 0.000 1.512 230 N HN 0.067 nan 8.380 nan 0.000 0.548 231 F N -0.484 119.523 119.950 0.096 0.000 2.551 231 F HA 0.794 5.321 4.527 0.000 0.000 0.316 231 F C -1.089 174.748 175.800 0.061 0.000 1.089 231 F CA -0.393 57.642 58.000 0.058 0.000 0.915 231 F CB 2.170 41.194 39.000 0.041 0.000 1.186 231 F HN 0.586 nan 8.300 nan 0.000 0.456 232 S N 4.677 119.851 115.700 -0.877 0.000 2.653 232 S HA 0.457 4.928 4.470 0.000 0.000 0.268 232 S C -1.658 172.514 174.600 -0.714 0.000 1.153 232 S CA -0.474 57.343 58.200 -0.639 0.000 1.036 232 S CB 0.780 63.844 63.200 -0.226 0.000 1.103 232 S HN 0.784 nan 8.310 nan 0.000 0.466 233 E N 0.977 120.780 120.200 -0.663 0.000 2.430 233 E HA 0.313 4.663 4.350 0.000 0.000 0.279 233 E C -0.815 175.703 176.600 -0.136 0.000 1.003 233 E CA -0.591 55.591 56.400 -0.363 0.000 0.801 233 E CB 2.090 31.556 29.700 -0.389 0.000 1.313 233 E HN 0.534 nan 8.360 nan 0.000 0.459 234 S N 1.187 116.850 115.700 -0.062 0.000 2.626 234 S HA -0.105 4.365 4.470 0.000 0.000 0.303 234 S C 1.278 175.889 174.600 0.019 0.000 1.256 234 S CA 0.098 58.311 58.200 0.022 0.000 1.069 234 S CB -0.233 62.992 63.200 0.040 0.000 0.807 234 S HN 0.527 nan 8.310 nan 0.000 0.500 235 F N 5.910 125.824 119.950 -0.061 0.000 2.063 235 F HA -0.221 4.306 4.527 0.000 0.000 0.298 235 F C 1.753 177.452 175.800 -0.168 0.000 1.105 235 F CA 2.296 60.237 58.000 -0.098 0.000 1.215 235 F CB -0.581 38.382 39.000 -0.061 0.000 0.972 235 F HN 0.724 nan 8.300 nan 0.000 0.483 236 I N 0.995 121.423 120.570 -0.237 0.000 2.300 236 I HA -0.325 3.845 4.170 0.000 0.000 0.252 236 I C 2.096 177.956 176.117 -0.428 0.000 1.119 236 I CA 1.763 62.692 61.300 -0.618 0.000 1.384 236 I CB -0.635 36.514 38.000 -1.418 0.000 1.062 236 I HN 0.152 nan 8.210 nan 0.000 0.426 237 K N 0.667 120.900 120.400 -0.280 0.000 2.525 237 K HA 0.179 4.499 4.320 0.000 0.000 0.192 237 K C 1.081 177.603 176.600 -0.130 0.000 1.029 237 K CA 0.513 56.706 56.287 -0.156 0.000 1.029 237 K CB -0.408 32.052 32.500 -0.066 0.000 0.814 237 K HN 0.603 nan 8.250 nan 0.000 0.503 238 G N 0.616 109.265 108.800 -0.253 0.000 2.645 238 G HA2 -0.264 3.696 3.960 0.000 0.000 0.239 238 G HA3 -0.264 3.696 3.960 0.000 0.000 0.239 238 G C -0.768 174.067 174.900 -0.109 0.000 1.331 238 G CA -0.362 44.598 45.100 -0.233 0.000 0.890 238 G HN 0.322 nan 8.290 nan 0.000 0.572 239 V N -1.072 118.741 119.914 -0.168 0.000 2.885 239 V HA 0.554 4.675 4.120 0.000 0.000 0.254 239 V C -1.864 174.099 176.094 -0.220 0.000 1.772 239 V CA 0.079 62.249 62.300 -0.216 0.000 0.915 239 V CB 1.551 33.220 31.823 -0.258 0.000 1.342 239 V HN 2.177 nan 8.190 nan 0.000 0.459 240 F N 5.105 124.818 119.950 -0.395 0.000 2.578 240 F HA 0.913 5.440 4.527 0.000 0.000 0.311 240 F C -0.427 175.187 175.800 -0.311 0.000 1.094 240 F CA 0.496 58.312 58.000 -0.306 0.000 0.923 240 F CB 2.196 41.101 39.000 -0.158 0.000 1.230 240 F HN 0.776 nan 8.300 nan 0.000 0.450 241 S N 3.654 118.734 115.700 -1.033 0.000 2.565 241 S HA 0.785 5.255 4.470 0.000 0.000 0.269 241 S C -1.982 172.102 174.600 -0.861 0.000 1.153 241 S CA -0.541 57.180 58.200 -0.799 0.000 0.835 241 S CB 1.675 64.575 63.200 -0.500 0.000 1.122 241 S HN 0.704 nan 8.310 nan 0.000 0.462 242 Q N 0.854 120.327 119.800 -0.544 0.000 2.456 242 Q HA 0.775 5.115 4.340 0.000 0.000 0.284 242 Q C -1.074 174.775 176.000 -0.252 0.000 1.061 242 Q CA -0.820 54.737 55.803 -0.410 0.000 0.799 242 Q CB 1.797 30.350 28.738 -0.309 0.000 1.445 242 Q HN 0.526 nan 8.270 nan 0.000 0.411 243 S N -0.436 115.129 115.700 -0.225 0.000 2.677 243 S HA 0.958 5.428 4.470 0.000 0.000 0.304 243 S C -1.583 172.942 174.600 -0.126 0.000 1.108 243 S CA -0.043 58.061 58.200 -0.161 0.000 0.944 243 S CB 1.312 64.408 63.200 -0.173 0.000 1.127 243 S HN 0.832 nan 8.310 nan 0.000 0.511 244 A N 0.723 123.500 122.820 -0.071 0.000 2.556 244 A HA 0.595 4.915 4.320 0.000 0.000 0.294 244 A C -0.155 177.469 177.584 0.067 0.000 1.091 244 A CA -0.592 51.457 52.037 0.021 0.000 0.704 244 A CB 0.562 19.502 19.000 -0.099 0.000 1.300 244 A HN 1.286 nan 8.150 nan 0.000 0.406 245 C N 3.010 122.427 119.300 0.195 0.000 2.067 245 C HA -0.010 4.450 4.460 0.000 0.000 0.408 245 C C 1.476 176.421 174.990 -0.076 0.000 1.539 245 C CA 0.775 59.765 59.018 -0.047 0.000 1.434 245 C CB -1.590 25.880 27.740 -0.449 0.000 2.621 245 C HN 0.812 nan 8.230 nan 0.000 0.610 246 N N 2.953 121.603 118.700 -0.083 0.000 2.362 246 N HA 0.056 4.796 4.740 0.000 0.000 0.211 246 N C -0.067 175.402 175.510 -0.069 0.000 1.170 246 N CA 0.094 53.112 53.050 -0.054 0.000 0.828 246 N CB 0.245 38.715 38.487 -0.028 0.000 1.034 246 N HN 0.830 nan 8.380 nan 0.000 0.475 247 E N -0.081 120.041 120.200 -0.129 0.000 2.359 247 E HA 0.464 4.814 4.350 0.000 0.000 0.266 247 E C -1.969 174.557 176.600 -0.124 0.000 0.920 247 E CA -2.183 54.147 56.400 -0.117 0.000 0.788 247 E CB 2.155 31.768 29.700 -0.143 0.000 1.279 247 E HN -0.198 nan 8.360 nan 0.000 0.438 248 P HA -0.015 nan 4.420 nan 0.000 0.216 248 P C -0.960 176.313 177.300 -0.045 0.000 1.150 248 P CA 1.254 64.336 63.100 -0.031 0.000 0.837 248 P CB 0.172 31.865 31.700 -0.011 0.000 0.786 249 D N -2.509 117.831 120.400 -0.101 0.000 2.497 249 D HA 0.309 4.949 4.640 0.000 0.000 0.243 249 D C -0.910 175.237 176.300 -0.255 0.000 1.039 249 D CA -0.786 53.172 54.000 -0.070 0.000 1.052 249 D CB 0.093 40.880 40.800 -0.022 0.000 1.344 249 D HN -0.193 nan 8.370 nan 0.000 0.553 250 F N 0.062 119.912 119.950 -0.166 0.000 2.441 250 F HA 0.258 4.785 4.527 0.000 0.000 0.337 250 F C 0.656 176.256 175.800 -0.333 0.000 1.182 250 F CA -0.724 57.144 58.000 -0.220 0.000 1.279 250 F CB 0.183 39.021 39.000 -0.270 0.000 1.614 250 F HN 0.260 nan 8.300 nan 0.000 0.574 251 E N 1.561 121.653 120.200 -0.181 0.000 2.313 251 E HA 0.242 4.592 4.350 0.000 0.000 0.276 251 E C -0.276 176.201 176.600 -0.205 0.000 1.031 251 E CA -0.345 55.919 56.400 -0.226 0.000 0.857 251 E CB 0.854 30.475 29.700 -0.131 0.000 1.040 251 E HN 0.295 nan 8.360 nan 0.000 0.408 252 F N 2.505 122.327 119.950 -0.213 0.000 2.490 252 F HA 0.115 4.642 4.527 0.000 0.000 0.336 252 F C 0.973 176.633 175.800 -0.235 0.000 1.178 252 F CA -0.030 57.816 58.000 -0.257 0.000 1.301 252 F CB 0.696 39.544 39.000 -0.253 0.000 1.175 252 F HN 0.463 nan 8.300 nan 0.000 0.593 253 N N 0.787 119.436 118.700 -0.085 0.000 2.258 253 N HA 0.138 4.878 4.740 0.000 0.000 0.299 253 N C -1.754 173.822 175.510 0.110 0.000 1.047 253 N CA -1.005 51.982 53.050 -0.106 0.000 0.814 253 N CB 1.318 39.587 38.487 -0.363 0.000 1.413 253 N HN 0.457 nan 8.380 nan 0.000 0.478 254 D N 1.793 122.286 120.400 0.155 0.000 2.455 254 D HA 0.076 4.716 4.640 0.000 0.000 0.241 254 D C 0.500 176.963 176.300 0.273 0.000 1.138 254 D CA 0.274 54.381 54.000 0.179 0.000 0.877 254 D CB 1.028 41.906 40.800 0.129 0.000 1.187 254 D HN 0.287 nan 8.370 nan 0.000 0.451 255 I N 1.930 122.626 120.570 0.211 0.000 2.696 255 I HA 0.026 4.196 4.170 0.000 0.000 0.284 255 I C 0.568 176.748 176.117 0.105 0.000 1.129 255 I CA -0.125 61.259 61.300 0.140 0.000 1.410 255 I CB 0.433 38.480 38.000 0.078 0.000 1.399 255 I HN 0.151 nan 8.210 nan 0.000 0.579 256 L N 5.682 126.941 121.223 0.060 0.000 2.280 256 L HA 0.277 4.617 4.340 0.000 0.000 0.287 256 L C 0.144 177.059 176.870 0.074 0.000 1.023 256 L CA -0.719 54.173 54.840 0.086 0.000 0.819 256 L CB 1.117 43.226 42.059 0.083 0.000 1.212 256 L HN 0.447 nan 8.230 nan 0.000 0.420 257 E N 2.651 122.908 120.200 0.095 0.000 2.194 257 E HA 0.280 4.630 4.350 0.000 0.000 0.284 257 E C 0.929 177.589 176.600 0.099 0.000 1.035 257 E CA 0.329 56.779 56.400 0.083 0.000 0.836 257 E CB 1.564 31.305 29.700 0.069 0.000 1.070 257 E HN 0.840 nan 8.360 nan 0.000 0.401 258 G N 3.225 112.080 108.800 0.092 0.000 2.157 258 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 258 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 258 G C 0.178 175.149 174.900 0.119 0.000 0.979 258 G CA -0.275 44.883 45.100 0.097 0.000 0.650 258 G HN 0.431 nan 8.290 nan 0.000 0.529 259 I N 1.055 121.708 120.570 0.138 0.000 2.396 259 I HA 0.350 4.520 4.170 0.000 0.000 0.289 259 I C 1.196 177.403 176.117 0.150 0.000 1.056 259 I CA 0.319 61.713 61.300 0.156 0.000 1.365 259 I CB 1.576 39.671 38.000 0.158 0.000 1.407 259 I HN 0.086 nan 8.210 nan 0.000 0.509 260 Q N 3.043 122.928 119.800 0.141 0.000 2.179 260 Q HA 0.221 4.561 4.340 0.000 0.000 0.244 260 Q C 0.174 176.266 176.000 0.153 0.000 0.808 260 Q CA 0.258 56.145 55.803 0.140 0.000 0.955 260 Q CB 1.301 30.103 28.738 0.107 0.000 1.141 260 Q HN 0.747 nan 8.270 nan 0.000 0.485 261 T N -1.180 113.459 114.554 0.142 0.000 3.047 261 T HA 0.600 4.950 4.350 0.000 0.000 0.340 261 T C -1.838 172.925 174.700 0.106 0.000 1.421 261 T CA -0.556 61.627 62.100 0.139 0.000 1.090 261 T CB 0.750 69.687 68.868 0.116 0.000 1.292 261 T HN 0.006 nan 8.240 nan 0.000 0.480 262 L N 5.044 126.319 121.223 0.087 0.000 2.404 262 L HA 0.550 4.890 4.340 0.000 0.000 0.272 262 L C -2.344 174.543 176.870 0.028 0.000 0.980 262 L CA -2.255 52.603 54.840 0.029 0.000 0.836 262 L CB 2.744 44.781 42.059 -0.037 0.000 1.238 262 L HN 0.525 nan 8.230 nan 0.000 0.408 263 P HA 0.151 nan 4.420 nan 0.000 0.271 263 P C -2.570 174.752 177.300 0.037 0.000 1.216 263 P CA -1.179 61.920 63.100 -0.002 0.000 0.771 263 P CB 0.342 32.026 31.700 -0.025 0.000 0.864 264 P HA -0.040 nan 4.420 nan 0.000 0.271 264 P C -0.167 177.171 177.300 0.063 0.000 1.238 264 P CA 0.030 63.170 63.100 0.066 0.000 0.794 264 P CB 0.318 32.058 31.700 0.067 0.000 0.959 265 A N 1.558 124.417 122.820 0.064 0.000 2.488 265 A HA 0.157 4.477 4.320 0.000 0.000 0.249 265 A C 0.785 178.405 177.584 0.060 0.000 1.083 265 A CA 0.160 52.233 52.037 0.059 0.000 0.768 265 A CB -1.106 17.926 19.000 0.054 0.000 1.017 265 A HN 0.690 nan 8.150 nan 0.000 0.496 266 N N -0.849 117.887 118.700 0.060 0.000 2.967 266 N HA -0.140 4.600 4.740 0.000 0.000 0.241 266 N C -0.611 174.958 175.510 0.098 0.000 0.983 266 N CA 1.280 54.368 53.050 0.064 0.000 0.918 266 N CB -1.804 36.714 38.487 0.052 0.000 1.109 266 N HN 0.562 nan 8.380 nan 0.000 0.567 267 V N 0.082 120.057 119.914 0.103 0.000 2.604 267 V HA 0.594 4.714 4.120 0.000 0.000 0.305 267 V C 0.481 176.622 176.094 0.078 0.000 1.043 267 V CA -0.880 61.504 62.300 0.139 0.000 0.888 267 V CB 2.088 33.971 31.823 0.101 0.000 0.995 267 V HN 0.185 nan 8.190 nan 0.000 0.429 268 S N 3.057 118.807 115.700 0.083 0.000 2.513 268 S HA 0.298 4.768 4.470 0.000 0.000 0.276 268 S C 1.074 175.665 174.600 -0.015 0.000 1.254 268 S CA -0.480 57.743 58.200 0.039 0.000 1.053 268 S CB 0.708 63.939 63.200 0.053 0.000 0.958 268 S HN 0.785 nan 8.310 nan 0.000 0.491 269 L N 5.899 127.116 121.223 -0.009 0.000 2.064 269 L HA -0.059 4.281 4.340 0.000 0.000 0.216 269 L C 2.211 179.045 176.870 -0.060 0.000 1.077 269 L CA 2.453 57.273 54.840 -0.032 0.000 0.766 269 L CB -1.055 41.004 42.059 -0.000 0.000 0.890 269 L HN 0.868 nan 8.230 nan 0.000 0.435 270 G N -0.941 107.838 108.800 -0.035 0.000 2.469 270 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 270 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 270 G C 1.436 176.289 174.900 -0.077 0.000 1.136 270 G CA 0.910 45.985 45.100 -0.042 0.000 0.759 270 G HN 0.623 nan 8.290 nan 0.000 0.562 271 S N -0.046 115.590 115.700 -0.107 0.000 2.650 271 S HA 0.065 4.535 4.470 0.000 0.000 0.219 271 S C 1.792 176.158 174.600 -0.390 0.000 0.960 271 S CA 1.232 59.302 58.200 -0.217 0.000 0.925 271 S CB -0.009 63.077 63.200 -0.190 0.000 0.775 271 S HN 0.526 nan 8.310 nan 0.000 0.525 272 T N -3.769 110.620 114.554 -0.274 0.000 2.969 272 T HA 0.544 4.894 4.350 0.000 0.000 0.250 272 T C 1.665 176.242 174.700 -0.205 0.000 1.021 272 T CA 0.641 62.575 62.100 -0.276 0.000 1.003 272 T CB 0.031 68.765 68.868 -0.225 0.000 1.040 272 T HN 0.929 nan 8.240 nan 0.000 0.492 273 G N 1.587 110.287 108.800 -0.166 0.000 2.217 273 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 273 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 273 G C -0.028 174.770 174.900 -0.170 0.000 0.990 273 G CA -0.004 45.008 45.100 -0.147 0.000 0.627 273 G HN 0.706 nan 8.290 nan 0.000 0.522 274 Q N 0.984 120.667 119.800 -0.195 0.000 2.313 274 Q HA 0.315 4.655 4.340 0.000 0.000 0.266 274 Q C -1.331 174.530 176.000 -0.232 0.000 0.989 274 Q CA -0.903 54.740 55.803 -0.267 0.000 0.890 274 Q CB 1.657 30.242 28.738 -0.255 0.000 1.200 274 Q HN 0.335 nan 8.270 nan 0.000 0.396 275 P HA -0.052 nan 4.420 nan 0.000 0.245 275 P C -0.515 176.790 177.300 0.008 0.000 1.206 275 P CA 0.818 63.827 63.100 -0.152 0.000 0.781 275 P CB 0.276 31.889 31.700 -0.145 0.000 0.994 276 F N -2.371 117.605 119.950 0.044 0.000 3.129 276 F HA 0.737 5.264 4.527 0.000 0.000 0.326 276 F C -1.079 174.771 175.800 0.084 0.000 1.202 276 F CA -1.262 56.788 58.000 0.082 0.000 0.929 276 F CB -0.021 39.081 39.000 0.168 0.000 1.473 276 F HN -0.438 nan 8.300 nan 0.000 0.512 277 T N 1.604 116.500 114.554 0.571 0.000 2.876 277 T HA 0.617 4.967 4.350 0.000 0.000 0.289 277 T C -0.764 174.175 174.700 0.399 0.000 1.014 277 T CA -0.684 61.628 62.100 0.354 0.000 0.986 277 T CB 1.740 70.731 68.868 0.204 0.000 1.021 277 T HN 0.543 nan 8.240 nan 0.000 0.458 278 M N 2.925 122.693 119.600 0.279 0.000 2.101 278 M HA 0.395 4.875 4.480 0.000 0.000 0.340 278 M C -0.820 175.667 176.300 0.311 0.000 1.057 278 M CA -0.591 54.887 55.300 0.296 0.000 0.984 278 M CB 1.032 33.662 32.600 0.049 0.000 1.560 278 M HN 0.637 nan 8.290 nan 0.000 0.435 279 D N 2.069 122.696 120.400 0.378 0.000 2.464 279 D HA 0.232 4.872 4.640 0.000 0.000 0.243 279 D C 0.678 177.141 176.300 0.271 0.000 1.104 279 D CA -0.145 54.009 54.000 0.258 0.000 0.883 279 D CB 1.075 41.973 40.800 0.163 0.000 1.050 279 D HN 0.595 nan 8.370 nan 0.000 0.524 280 S N 1.866 117.730 115.700 0.273 0.000 2.727 280 S HA 0.341 4.811 4.470 0.000 0.000 0.226 280 S C 1.316 175.908 174.600 -0.013 0.000 0.963 280 S CA 0.206 58.492 58.200 0.143 0.000 0.950 280 S CB -0.600 62.726 63.200 0.209 0.000 0.779 280 S HN 0.775 nan 8.310 nan 0.000 0.532 281 G N 1.186 109.995 108.800 0.015 0.000 2.498 281 G HA2 0.081 4.041 3.960 0.000 0.000 0.251 281 G HA3 0.081 4.041 3.960 0.000 0.000 0.251 281 G C -0.065 174.829 174.900 -0.009 0.000 1.170 281 G CA -0.246 44.839 45.100 -0.026 0.000 0.944 281 G HN 1.545 nan 8.290 nan 0.000 0.567 282 A N 0.267 123.070 122.820 -0.029 0.000 2.292 282 A HA 0.705 5.025 4.320 0.000 0.000 0.319 282 A C 1.219 178.807 177.584 0.007 0.000 1.206 282 A CA 0.964 52.999 52.037 -0.003 0.000 0.835 282 A CB 0.797 19.794 19.000 -0.005 0.000 1.164 282 A HN 1.589 nan 8.150 nan 0.000 0.505 283 E N 1.986 122.210 120.200 0.040 0.000 2.370 283 E HA -0.265 4.085 4.350 0.000 0.000 0.205 283 E C 1.083 177.736 176.600 0.088 0.000 1.037 283 E CA 1.739 58.184 56.400 0.074 0.000 0.845 283 E CB -0.240 29.504 29.700 0.074 0.000 0.753 283 E HN 0.611 nan 8.360 nan 0.000 0.507 284 A N 0.693 123.545 122.820 0.053 0.000 2.308 284 A HA 0.097 4.417 4.320 0.000 0.000 0.217 284 A C 1.851 179.463 177.584 0.046 0.000 1.216 284 A CA 0.731 52.805 52.037 0.062 0.000 0.864 284 A CB 0.090 19.115 19.000 0.041 0.000 0.902 284 A HN 0.403 nan 8.150 nan 0.000 0.499 285 T N -5.478 109.063 114.554 -0.021 0.000 3.009 285 T HA 0.458 4.808 4.350 0.000 0.000 0.267 285 T C 0.343 174.803 174.700 -0.400 0.000 0.942 285 T CA 0.615 62.644 62.100 -0.119 0.000 0.883 285 T CB 0.171 68.969 68.868 -0.117 0.000 1.192 285 T HN 0.470 nan 8.240 nan 0.000 0.524 286 S N -1.340 114.110 115.700 -0.417 0.000 2.660 286 S HA 0.656 5.126 4.470 0.000 0.000 0.264 286 S C -1.448 173.013 174.600 -0.233 0.000 1.131 286 S CA 0.122 57.806 58.200 -0.861 0.000 0.846 286 S CB 1.060 63.834 63.200 -0.711 0.000 1.151 286 S HN 1.431 nan 8.310 nan 0.000 0.486 287 G N -0.066 108.687 108.800 -0.079 0.000 2.340 287 G HA2 0.376 4.336 3.960 0.000 0.000 0.300 287 G HA3 0.376 4.336 3.960 0.000 0.000 0.300 287 G C -1.811 173.250 174.900 0.268 0.000 1.488 287 G CA -0.096 45.111 45.100 0.178 0.000 0.878 287 G HN 1.158 nan 8.290 nan 0.000 0.618 288 V N 2.204 122.276 119.914 0.263 0.000 2.338 288 V HA 0.221 4.341 4.120 0.000 0.000 0.255 288 V C 1.708 177.859 176.094 0.095 0.000 1.082 288 V CA 0.400 62.854 62.300 0.256 0.000 0.951 288 V CB 0.706 32.700 31.823 0.284 0.000 1.102 288 V HN 1.250 nan 8.190 nan 0.000 0.489 289 V N 1.948 121.818 119.914 -0.074 0.000 3.380 289 V HA 0.558 4.679 4.120 0.000 0.000 0.268 289 V C 0.893 176.836 176.094 -0.253 0.000 1.168 289 V CA 0.887 63.010 62.300 -0.296 0.000 1.156 289 V CB -0.773 30.517 31.823 -0.887 0.000 0.785 289 V HN 0.914 nan 8.190 nan 0.000 0.487 290 G N -2.005 106.720 108.800 -0.125 0.000 2.358 290 G HA2 0.324 4.284 3.960 0.000 0.000 0.301 290 G HA3 0.324 4.284 3.960 0.000 0.000 0.301 290 G C -2.314 172.747 174.900 0.268 0.000 1.539 290 G CA -0.379 44.744 45.100 0.038 0.000 0.893 290 G HN 0.296 nan 8.290 nan 0.000 0.636 291 W N 2.067 123.539 121.300 0.287 0.000 2.619 291 W HA 0.627 5.287 4.660 0.000 0.000 0.327 291 W C 0.245 177.010 176.519 0.411 0.000 1.027 291 W CA -0.192 57.312 57.345 0.265 0.000 1.233 291 W CB 1.731 31.226 29.460 0.058 0.000 1.370 291 W HN 0.965 nan 8.180 nan 0.000 0.453 292 G N 3.273 112.329 108.800 0.426 0.000 2.525 292 G HA2 0.273 4.233 3.960 0.000 0.000 0.287 292 G HA3 0.273 4.233 3.960 0.000 0.000 0.287 292 G C -1.067 173.919 174.900 0.143 0.000 1.350 292 G CA -0.811 44.479 45.100 0.316 0.000 1.039 292 G HN 0.517 nan 8.290 nan 0.000 0.513 293 N N -0.628 118.108 118.700 0.061 0.000 2.511 293 N HA 0.606 5.346 4.740 0.000 0.000 0.249 293 N C -0.687 174.798 175.510 -0.042 0.000 0.971 293 N CA -0.221 52.836 53.050 0.013 0.000 0.938 293 N CB 1.893 40.355 38.487 -0.041 0.000 1.131 293 N HN 0.347 nan 8.380 nan 0.000 0.505 294 M N 1.030 120.595 119.600 -0.058 0.000 2.447 294 M HA 0.162 4.642 4.480 0.000 0.000 0.292 294 M C -1.988 174.262 176.300 -0.082 0.000 1.083 294 M CA -0.475 54.762 55.300 -0.105 0.000 0.907 294 M CB 1.608 34.070 32.600 -0.229 0.000 1.829 294 M HN 0.300 nan 8.290 nan 0.000 0.518 295 D N 1.788 122.150 120.400 -0.063 0.000 2.382 295 D HA 0.284 4.924 4.640 0.000 0.000 0.240 295 D C -0.360 175.891 176.300 -0.082 0.000 1.146 295 D CA 0.448 54.426 54.000 -0.037 0.000 0.897 295 D CB 0.874 41.660 40.800 -0.024 0.000 1.197 295 D HN 0.556 nan 8.370 nan 0.000 0.432 296 T N 1.811 116.335 114.554 -0.049 0.000 2.749 296 T HA 0.341 4.691 4.350 0.000 0.000 0.295 296 T C 0.751 175.372 174.700 -0.131 0.000 0.936 296 T CA -0.439 61.605 62.100 -0.094 0.000 1.060 296 T CB 0.264 69.119 68.868 -0.023 0.000 0.904 296 T HN 0.138 nan 8.240 nan 0.000 0.500 297 I N 4.066 124.533 120.570 -0.172 0.000 2.416 297 I HA 0.288 4.458 4.170 0.000 0.000 0.288 297 I C 0.467 176.430 176.117 -0.256 0.000 1.051 297 I CA -0.474 60.700 61.300 -0.209 0.000 1.375 297 I CB 0.803 38.669 38.000 -0.222 0.000 1.407 297 I HN 0.357 nan 8.210 nan 0.000 0.516 298 V N 6.980 126.651 119.914 -0.405 0.000 2.628 298 V HA 0.684 4.804 4.120 0.000 0.000 0.306 298 V C -0.583 175.192 176.094 -0.531 0.000 1.045 298 V CA -0.459 61.533 62.300 -0.514 0.000 0.905 298 V CB 1.892 33.222 31.823 -0.821 0.000 0.997 298 V HN 0.572 nan 8.190 nan 0.000 0.436 299 I N 4.828 125.189 120.570 -0.347 0.000 2.582 299 I HA 0.614 4.784 4.170 0.000 0.000 0.292 299 I C -0.262 175.681 176.117 -0.291 0.000 1.066 299 I CA -0.758 60.393 61.300 -0.247 0.000 1.053 299 I CB 2.199 40.107 38.000 -0.153 0.000 1.241 299 I HN 0.704 nan 8.210 nan 0.000 0.421 300 R N 5.763 126.106 120.500 -0.262 0.000 2.310 300 R HA 0.571 4.911 4.340 0.000 0.000 0.316 300 R C -1.711 174.413 176.300 -0.293 0.000 1.004 300 R CA -0.450 55.350 56.100 -0.500 0.000 0.900 300 R CB 1.345 31.333 30.300 -0.520 0.000 1.152 300 R HN 0.500 nan 8.270 nan 0.000 0.513 301 V N 3.287 123.029 119.914 -0.287 0.000 2.406 301 V HA 0.198 4.318 4.120 0.000 0.000 0.272 301 V C 0.215 176.154 176.094 -0.258 0.000 1.043 301 V CA -0.279 61.841 62.300 -0.299 0.000 0.915 301 V CB 1.343 32.804 31.823 -0.603 0.000 0.988 301 V HN 0.700 nan 8.190 nan 0.000 0.466 302 S N 4.598 120.174 115.700 -0.206 0.000 2.437 302 S HA 0.781 5.251 4.470 0.000 0.000 0.305 302 S C -0.144 174.354 174.600 -0.169 0.000 1.109 302 S CA -0.304 57.805 58.200 -0.152 0.000 1.099 302 S CB 1.120 64.257 63.200 -0.105 0.000 1.004 302 S HN 1.050 nan 8.310 nan 0.000 0.475 303 A N 6.397 129.145 122.820 -0.121 0.000 2.304 303 A HA 0.833 5.153 4.320 0.000 0.000 0.323 303 A C -2.726 174.815 177.584 -0.071 0.000 1.195 303 A CA -1.660 50.305 52.037 -0.121 0.000 0.826 303 A CB 0.673 19.633 19.000 -0.068 0.000 1.184 303 A HN 0.658 nan 8.150 nan 0.000 0.496 304 P HA 0.395 nan 4.420 nan 0.000 0.332 304 P C 0.494 177.770 177.300 -0.040 0.000 1.298 304 P CA -0.485 62.587 63.100 -0.047 0.000 0.755 304 P CB 0.529 32.199 31.700 -0.049 0.000 1.465 305 E N 0.004 120.184 120.200 -0.033 0.000 4.327 305 E HA 0.064 4.414 4.350 0.000 0.000 0.579 305 E C 1.648 178.228 176.600 -0.033 0.000 0.402 305 E CA 1.044 57.427 56.400 -0.027 0.000 3.827 305 E CB -1.361 28.325 29.700 -0.023 0.000 2.359 305 E HN 0.443 nan 8.360 nan 0.000 0.316 306 G N -0.133 108.648 108.800 -0.031 0.000 3.041 306 G HA2 -0.031 3.929 3.960 0.000 0.000 0.201 306 G HA3 -0.031 3.929 3.960 0.000 0.000 0.201 306 G C 0.240 175.115 174.900 -0.042 0.000 1.183 306 G CA 0.802 45.882 45.100 -0.032 0.000 0.850 306 G HN 0.485 nan 8.290 nan 0.000 0.551 307 A N -0.967 121.822 122.820 -0.052 0.000 2.287 307 A HA 0.676 4.996 4.320 0.000 0.000 0.273 307 A C -0.234 177.322 177.584 -0.046 0.000 1.091 307 A CA -0.347 51.651 52.037 -0.065 0.000 0.817 307 A CB 1.473 20.421 19.000 -0.087 0.000 1.069 307 A HN 0.554 nan 8.150 nan 0.000 0.492 308 V N 2.940 122.834 119.914 -0.032 0.000 2.454 308 V HA 0.217 4.337 4.120 0.000 0.000 0.267 308 V C -0.956 175.145 176.094 0.012 0.000 0.993 308 V CA -0.973 61.328 62.300 0.002 0.000 0.836 308 V CB 0.597 32.440 31.823 0.034 0.000 1.055 308 V HN 0.778 nan 8.190 nan 0.000 0.452 309 N N 2.464 121.110 118.700 -0.089 0.000 2.422 309 N HA 0.537 5.277 4.740 0.000 0.000 0.266 309 N C -0.314 175.299 175.510 0.173 0.000 1.007 309 N CA -0.077 52.838 53.050 -0.224 0.000 0.941 309 N CB 1.971 39.743 38.487 -1.192 0.000 1.115 309 N HN 0.546 nan 8.380 nan 0.000 0.492 310 S N 0.599 116.526 115.700 0.378 0.000 2.526 310 S HA 0.935 5.405 4.470 0.000 0.000 0.293 310 S C -0.508 174.363 174.600 0.452 0.000 1.092 310 S CA -0.724 57.689 58.200 0.354 0.000 0.980 310 S CB 2.124 65.451 63.200 0.212 0.000 1.048 310 S HN 0.750 nan 8.310 nan 0.000 0.483 311 A N 1.715 124.753 122.820 0.363 0.000 2.566 311 A HA 0.704 5.024 4.320 0.000 0.000 0.290 311 A C -2.081 175.627 177.584 0.206 0.000 1.071 311 A CA -0.656 51.556 52.037 0.292 0.000 0.658 311 A CB 0.687 19.895 19.000 0.346 0.000 1.285 311 A HN 0.575 nan 8.150 nan 0.000 0.427 312 I N 1.545 122.235 120.570 0.200 0.000 2.321 312 I HA 0.401 4.571 4.170 0.000 0.000 0.291 312 I C 0.024 176.248 176.117 0.179 0.000 0.998 312 I CA -0.265 61.147 61.300 0.187 0.000 1.227 312 I CB 0.822 38.960 38.000 0.231 0.000 1.368 312 I HN 0.683 nan 8.210 nan 0.000 0.466 313 L N 6.982 128.257 121.223 0.087 0.000 2.379 313 L HA 0.535 4.875 4.340 0.000 0.000 0.269 313 L C -0.302 176.597 176.870 0.048 0.000 1.084 313 L CA -0.462 54.369 54.840 -0.016 0.000 0.802 313 L CB 1.196 43.145 42.059 -0.183 0.000 1.175 313 L HN 0.686 nan 8.230 nan 0.000 0.448 314 K N 3.795 124.216 120.400 0.035 0.000 2.606 314 K HA 0.660 4.980 4.320 0.000 0.000 0.259 314 K C -2.073 174.606 176.600 0.130 0.000 1.001 314 K CA -0.396 56.008 56.287 0.196 0.000 0.881 314 K CB 1.599 34.364 32.500 0.442 0.000 1.288 314 K HN 0.739 nan 8.250 nan 0.000 0.452 315 A N 3.272 126.153 122.820 0.102 0.000 2.469 315 A HA 0.936 5.256 4.320 0.000 0.000 0.299 315 A C -1.963 175.796 177.584 0.291 0.000 1.098 315 A CA -0.702 51.287 52.037 -0.081 0.000 0.737 315 A CB 0.690 19.591 19.000 -0.165 0.000 1.312 315 A HN 0.846 nan 8.150 nan 0.000 0.414 316 W N -0.520 120.989 121.300 0.348 0.000 2.937 316 W HA 0.735 5.395 4.660 0.000 0.000 0.360 316 W C -0.859 175.838 176.519 0.296 0.000 1.215 316 W CA -0.249 57.374 57.345 0.463 0.000 1.183 316 W CB 0.436 30.079 29.460 0.306 0.000 1.458 316 W HN 1.499 nan 8.180 nan 0.000 0.574 317 S N -0.131 115.841 115.700 0.452 0.000 2.606 317 S HA 0.452 4.922 4.470 0.000 0.000 0.290 317 S C -1.514 173.230 174.600 0.240 0.000 1.103 317 S CA -0.969 57.406 58.200 0.291 0.000 0.870 317 S CB 0.379 63.693 63.200 0.189 0.000 1.077 317 S HN 0.939 nan 8.310 nan 0.000 0.448 318 c N 3.200 121.942 118.600 0.236 0.000 2.452 318 c HA 0.857 5.427 4.570 0.000 0.000 0.379 318 c C 0.310 174.468 174.090 0.112 0.000 1.275 318 c CA -0.290 56.134 56.329 0.158 0.000 2.056 318 c CB -0.556 42.054 42.510 0.168 0.000 2.506 318 c HN 0.882 nan 8.230 nan 0.000 0.560 319 I N 2.024 122.583 120.570 -0.018 0.000 2.787 319 I HA 0.403 4.573 4.170 0.000 0.000 0.294 319 I C -1.157 174.788 176.117 -0.287 0.000 1.365 319 I CA -0.215 60.975 61.300 -0.183 0.000 1.029 319 I CB 1.715 39.455 38.000 -0.434 0.000 1.313 319 I HN 0.627 nan 8.210 nan 0.000 0.431 320 E N 5.629 125.698 120.200 -0.219 0.000 2.175 320 E HA 0.437 4.787 4.350 0.000 0.000 0.278 320 E C -1.885 174.605 176.600 -0.183 0.000 0.969 320 E CA -0.504 55.833 56.400 -0.105 0.000 0.796 320 E CB 1.890 31.671 29.700 0.134 0.000 1.104 320 E HN 0.440 nan 8.360 nan 0.000 0.395 321 Y N 1.025 121.329 120.300 0.007 0.000 2.524 321 Y HA 0.397 4.947 4.550 0.000 0.000 0.344 321 Y C 0.290 176.108 175.900 -0.136 0.000 1.012 321 Y CA -1.390 56.676 58.100 -0.056 0.000 1.068 321 Y CB 1.307 39.750 38.460 -0.030 0.000 1.249 321 Y HN 0.177 nan 8.280 nan 0.000 0.468 322 R N 3.723 124.191 120.500 -0.052 0.000 2.196 322 R HA 0.267 4.607 4.340 0.000 0.000 0.340 322 R C -2.792 173.514 176.300 0.010 0.000 1.043 322 R CA -2.518 53.517 56.100 -0.110 0.000 0.883 322 R CB 0.197 30.336 30.300 -0.270 0.000 1.078 322 R HN 0.377 nan 8.270 nan 0.000 0.462 323 P HA 0.150 nan 4.420 nan 0.000 0.278 323 P C -0.886 176.526 177.300 0.186 0.000 1.238 323 P CA -0.508 62.660 63.100 0.114 0.000 0.794 323 P CB 1.042 32.819 31.700 0.128 0.000 0.955 324 N N 3.583 122.339 118.700 0.094 0.000 2.455 324 N HA 0.209 4.949 4.740 0.000 0.000 0.280 324 N C -1.652 173.799 175.510 -0.098 0.000 1.055 324 N CA -1.556 51.500 53.050 0.009 0.000 0.961 324 N CB 0.525 38.989 38.487 -0.037 0.000 1.121 324 N HN 0.290 nan 8.380 nan 0.000 0.476 325 P HA -0.292 nan 4.420 nan 0.000 0.218 325 P C 0.853 177.914 177.300 -0.397 0.000 1.154 325 P CA 1.351 64.072 63.100 -0.632 0.000 0.872 325 P CB 0.103 31.546 31.700 -0.428 0.000 0.790 326 N N 0.131 118.701 118.700 -0.217 0.000 2.142 326 N HA -0.084 4.656 4.740 0.000 0.000 0.186 326 N C 0.790 176.227 175.510 -0.122 0.000 1.023 326 N CA 0.808 53.768 53.050 -0.151 0.000 0.852 326 N CB -1.317 37.107 38.487 -0.105 0.000 0.998 326 N HN 0.005 nan 8.380 nan 0.000 0.424 327 A N 0.889 123.649 122.820 -0.101 0.000 2.632 327 A HA -0.068 4.252 4.320 0.000 0.000 0.229 327 A C 1.228 178.774 177.584 -0.064 0.000 1.047 327 A CA 0.203 52.197 52.037 -0.072 0.000 0.754 327 A CB 0.081 19.053 19.000 -0.047 0.000 0.969 327 A HN 0.282 nan 8.150 nan 0.000 0.509 328 M N 1.987 121.545 119.600 -0.070 0.000 2.628 328 M HA 0.033 4.513 4.480 0.000 0.000 0.232 328 M C 0.843 177.075 176.300 -0.114 0.000 1.128 328 M CA 0.821 56.070 55.300 -0.085 0.000 1.040 328 M CB -0.962 31.599 32.600 -0.066 0.000 1.608 328 M HN 0.745 nan 8.290 nan 0.000 0.507 329 L N -4.834 116.354 121.223 -0.058 0.000 2.731 329 L HA 0.215 4.555 4.340 0.000 0.000 0.240 329 L C 1.790 178.646 176.870 -0.023 0.000 1.120 329 L CA 0.330 55.159 54.840 -0.018 0.000 0.913 329 L CB -1.720 40.394 42.059 0.092 0.000 1.213 329 L HN 0.002 nan 8.230 nan 0.000 0.515 330 Y N 1.609 121.824 120.300 -0.143 0.000 2.365 330 Y HA -0.246 4.304 4.550 0.000 0.000 0.287 330 Y C 2.119 177.934 175.900 -0.141 0.000 1.162 330 Y CA 1.719 59.752 58.100 -0.112 0.000 1.260 330 Y CB 0.003 38.404 38.460 -0.099 0.000 0.976 330 Y HN 0.327 nan 8.280 nan 0.000 0.548 331 Q N -1.193 118.538 119.800 -0.116 0.000 2.435 331 Q HA -0.022 4.318 4.340 0.000 0.000 0.207 331 Q C 1.348 177.218 176.000 -0.217 0.000 0.956 331 Q CA 1.224 56.900 55.803 -0.212 0.000 0.917 331 Q CB -0.306 28.226 28.738 -0.343 0.000 0.997 331 Q HN 0.614 nan 8.270 nan 0.000 0.497 332 F N -0.651 119.279 119.950 -0.034 0.000 2.714 332 F HA 0.255 4.782 4.527 0.000 0.000 0.294 332 F C 1.489 177.234 175.800 -0.091 0.000 1.120 332 F CA -0.492 57.487 58.000 -0.035 0.000 1.398 332 F CB 0.208 39.195 39.000 -0.022 0.000 1.120 332 F HN 0.029 nan 8.300 nan 0.000 0.589 333 G N -0.270 108.496 108.800 -0.058 0.000 2.667 333 G HA2 0.370 4.330 3.960 0.000 0.000 0.250 333 G HA3 0.370 4.330 3.960 0.000 0.000 0.250 333 G C -0.972 173.776 174.900 -0.253 0.000 1.212 333 G CA 0.047 44.969 45.100 -0.297 0.000 0.874 333 G HN 0.450 nan 8.290 nan 0.000 0.561 334 H N -2.478 116.536 119.070 -0.094 0.000 3.110 334 H HA 0.504 5.060 4.556 0.000 0.000 0.277 334 H C -1.260 174.023 175.328 -0.075 0.000 1.571 334 H CA -1.078 54.923 56.048 -0.079 0.000 1.206 334 H CB 0.385 30.124 29.762 -0.038 0.000 1.852 334 H HN 0.319 nan 8.280 nan 0.000 0.629 335 D N 0.076 120.616 120.400 0.233 0.000 2.283 335 D HA 0.244 4.884 4.640 0.000 0.000 0.248 335 D C -0.017 176.393 176.300 0.183 0.000 1.072 335 D CA -0.269 53.792 54.000 0.101 0.000 0.929 335 D CB 1.911 42.703 40.800 -0.014 0.000 1.182 335 D HN 0.427 nan 8.370 nan 0.000 0.433 336 S N 0.696 116.425 115.700 0.049 0.000 2.585 336 S HA 0.284 4.754 4.470 0.000 0.000 0.273 336 S C -2.421 172.153 174.600 -0.042 0.000 1.339 336 S CA -1.078 57.163 58.200 0.069 0.000 1.028 336 S CB 0.591 63.852 63.200 0.102 0.000 0.906 336 S HN 0.109 nan 8.310 nan 0.000 0.528 337 P HA 0.343 nan 4.420 nan 0.000 0.274 337 P C -2.600 174.631 177.300 -0.115 0.000 1.231 337 P CA -1.354 61.685 63.100 -0.101 0.000 0.790 337 P CB -0.079 31.552 31.700 -0.115 0.000 0.951 338 P HA 0.079 nan 4.420 nan 0.000 0.272 338 P C -0.485 176.758 177.300 -0.094 0.000 1.223 338 P CA -0.357 62.687 63.100 -0.093 0.000 0.784 338 P CB 0.272 31.928 31.700 -0.074 0.000 0.923 339 L N 2.489 123.663 121.223 -0.081 0.000 2.578 339 L HA 0.044 4.384 4.340 0.000 0.000 0.279 339 L C 0.166 177.001 176.870 -0.057 0.000 1.227 339 L CA 1.215 56.010 54.840 -0.075 0.000 0.900 339 L CB -0.608 41.421 42.059 -0.049 0.000 1.144 339 L HN 0.284 nan 8.230 nan 0.000 0.496 340 D N 3.893 124.259 120.400 -0.057 0.000 2.513 340 D HA 0.089 4.729 4.640 0.000 0.000 0.295 340 D C 0.750 177.053 176.300 0.006 0.000 1.202 340 D CA -0.224 53.764 54.000 -0.021 0.000 0.849 340 D CB 0.475 41.268 40.800 -0.012 0.000 1.116 340 D HN 0.673 nan 8.370 nan 0.000 0.502 341 E N 0.202 120.408 120.200 0.009 0.000 2.236 341 E HA -0.173 4.177 4.350 0.000 0.000 0.205 341 E C 1.742 178.375 176.600 0.056 0.000 1.028 341 E CA 1.207 57.624 56.400 0.030 0.000 0.827 341 E CB 0.425 30.140 29.700 0.025 0.000 0.735 341 E HN 0.383 nan 8.360 nan 0.000 0.470 342 V N 0.902 120.848 119.914 0.053 0.000 2.273 342 V HA -0.188 3.932 4.120 0.000 0.000 0.242 342 V C 2.492 178.650 176.094 0.107 0.000 1.035 342 V CA 1.642 63.984 62.300 0.069 0.000 1.013 342 V CB -1.072 30.783 31.823 0.052 0.000 0.652 342 V HN 0.257 nan 8.190 nan 0.000 0.452 343 A N 0.504 123.395 122.820 0.117 0.000 1.884 343 A HA -0.228 4.092 4.320 0.000 0.000 0.219 343 A C 2.215 179.969 177.584 0.284 0.000 1.197 343 A CA 2.264 54.417 52.037 0.194 0.000 0.637 343 A CB -0.881 18.244 19.000 0.208 0.000 0.827 343 A HN 0.516 nan 8.150 nan 0.000 0.450 344 L N -1.208 120.146 121.223 0.219 0.000 2.189 344 L HA -0.271 4.069 4.340 0.000 0.000 0.214 344 L C 2.785 179.849 176.870 0.323 0.000 1.097 344 L CA 1.878 56.876 54.840 0.263 0.000 0.764 344 L CB -0.506 41.624 42.059 0.118 0.000 0.900 344 L HN 0.589 nan 8.230 nan 0.000 0.436 345 Q N -0.327 119.607 119.800 0.225 0.000 2.163 345 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 345 Q C 2.138 178.244 176.000 0.177 0.000 0.954 345 Q CA 0.789 56.703 55.803 0.184 0.000 0.851 345 Q CB 0.260 29.067 28.738 0.115 0.000 0.928 345 Q HN 0.281 nan 8.270 nan 0.000 0.459 346 E N -0.291 120.011 120.200 0.170 0.000 2.031 346 E HA -0.207 4.143 4.350 0.000 0.000 0.193 346 E C 1.669 178.350 176.600 0.135 0.000 0.994 346 E CA 1.083 57.544 56.400 0.102 0.000 0.800 346 E CB -0.682 29.062 29.700 0.073 0.000 0.752 346 E HN 0.433 nan 8.360 nan 0.000 0.447 347 Y N 2.553 122.956 120.300 0.172 0.000 2.003 347 Y HA -0.384 4.166 4.550 0.000 0.000 0.261 347 Y C 2.304 178.383 175.900 0.299 0.000 1.211 347 Y CA 2.494 60.787 58.100 0.322 0.000 1.098 347 Y CB -0.204 38.522 38.460 0.443 0.000 0.925 347 Y HN -0.053 nan 8.280 nan 0.000 0.498 348 R N -0.413 120.252 120.500 0.275 0.000 2.094 348 R HA -0.165 4.175 4.340 0.000 0.000 0.239 348 R C 2.247 178.550 176.300 0.005 0.000 1.137 348 R CA 2.091 58.262 56.100 0.119 0.000 0.943 348 R CB -1.580 28.832 30.300 0.187 0.000 0.850 348 R HN 0.431 nan 8.270 nan 0.000 0.433 349 T N 1.411 115.972 114.554 0.011 0.000 2.701 349 T HA -0.073 4.277 4.350 0.000 0.000 0.263 349 T C 2.143 176.777 174.700 -0.110 0.000 1.040 349 T CA 1.536 63.616 62.100 -0.033 0.000 1.147 349 T CB -0.324 68.535 68.868 -0.015 0.000 0.865 349 T HN -0.023 nan 8.240 nan 0.000 0.426 350 V N 2.182 121.971 119.914 -0.208 0.000 2.252 350 V HA -0.255 3.865 4.120 0.000 0.000 0.249 350 V C 2.907 178.805 176.094 -0.326 0.000 1.056 350 V CA 1.860 63.919 62.300 -0.402 0.000 1.022 350 V CB -1.520 29.772 31.823 -0.886 0.000 0.641 350 V HN 0.560 nan 8.190 nan 0.000 0.445 351 A N 1.643 124.328 122.820 -0.225 0.000 1.882 351 A HA -0.341 3.979 4.320 0.000 0.000 0.220 351 A C 2.236 179.804 177.584 -0.027 0.000 1.253 351 A CA 2.976 55.015 52.037 0.005 0.000 0.664 351 A CB -0.722 18.204 19.000 -0.123 0.000 0.838 351 A HN 0.766 nan 8.150 nan 0.000 0.460 352 R N -0.604 119.869 120.500 -0.046 0.000 2.328 352 R HA 0.222 4.562 4.340 0.000 0.000 0.200 352 R C 1.069 177.353 176.300 -0.027 0.000 0.983 352 R CA 1.225 57.310 56.100 -0.025 0.000 1.062 352 R CB -0.200 30.091 30.300 -0.014 0.000 0.956 352 R HN 0.326 nan 8.270 nan 0.000 0.479 353 S N 0.257 115.928 115.700 -0.049 0.000 2.514 353 S HA 0.237 4.707 4.470 0.000 0.000 0.223 353 S C 0.453 175.034 174.600 -0.032 0.000 1.046 353 S CA -0.464 57.710 58.200 -0.042 0.000 0.914 353 S CB 0.229 63.392 63.200 -0.062 0.000 0.807 353 S HN 0.116 nan 8.310 nan 0.000 0.497 354 L N 3.933 125.132 121.223 -0.041 0.000 2.456 354 L HA 0.226 4.566 4.340 0.000 0.000 0.272 354 L C -1.874 175.000 176.870 0.007 0.000 1.189 354 L CA -1.252 53.581 54.840 -0.012 0.000 0.846 354 L CB -0.028 42.037 42.059 0.010 0.000 1.111 354 L HN 0.117 nan 8.230 nan 0.000 0.475 355 P HA 0.117 nan 4.420 nan 0.000 0.278 355 P C 0.923 178.231 177.300 0.012 0.000 1.258 355 P CA -0.606 62.512 63.100 0.029 0.000 0.811 355 P CB 1.194 32.924 31.700 0.050 0.000 1.063 356 V N -1.214 118.719 119.914 0.031 0.000 2.313 356 V HA -0.086 4.034 4.120 0.000 0.000 0.253 356 V C 1.023 177.059 176.094 -0.097 0.000 1.070 356 V CA 2.026 64.332 62.300 0.010 0.000 1.057 356 V CB -1.975 29.906 31.823 0.096 0.000 0.653 356 V HN 0.906 nan 8.190 nan 0.000 0.450 357 A N -1.007 121.725 122.820 -0.146 0.000 2.597 357 A HA 0.738 5.058 4.320 0.000 0.000 0.292 357 A C -0.793 176.566 177.584 -0.374 0.000 1.057 357 A CA 0.052 51.839 52.037 -0.417 0.000 0.674 357 A CB 1.561 20.060 19.000 -0.834 0.000 1.278 357 A HN 1.441 nan 8.150 nan 0.000 0.416 358 V N -0.286 119.448 119.914 -0.299 0.000 3.182 358 V HA 0.863 4.983 4.120 0.000 0.000 0.311 358 V C 0.182 176.224 176.094 -0.087 0.000 1.221 358 V CA -1.018 61.239 62.300 -0.071 0.000 1.060 358 V CB 1.015 32.881 31.823 0.071 0.000 1.164 358 V HN 1.004 nan 8.190 nan 0.000 0.466 359 I N 0.512 121.128 120.570 0.077 0.000 3.488 359 I HA 0.538 4.708 4.170 0.000 0.000 0.259 359 I C 2.030 178.173 176.117 0.043 0.000 1.247 359 I CA 0.167 61.527 61.300 0.100 0.000 0.812 359 I CB -0.645 37.421 38.000 0.110 0.000 1.672 359 I HN 0.958 nan 8.210 nan 0.000 0.819 360 A N 1.440 124.281 122.820 0.034 0.000 2.481 360 A HA -0.152 4.168 4.320 0.000 0.000 0.204 360 A C 1.704 179.326 177.584 0.064 0.000 1.187 360 A CA 2.519 54.577 52.037 0.035 0.000 0.928 360 A CB -1.480 17.525 19.000 0.009 0.000 0.788 360 A HN 0.961 nan 8.150 nan 0.000 0.548 361 A N -1.297 121.543 122.820 0.033 0.000 2.426 361 A HA 0.313 4.633 4.320 0.000 0.000 0.247 361 A C 1.141 178.714 177.584 -0.019 0.000 1.389 361 A CA 0.487 52.526 52.037 0.004 0.000 1.129 361 A CB -0.609 18.381 19.000 -0.017 0.000 0.928 361 A HN 0.606 nan 8.150 nan 0.000 0.557 362 Q N 0.429 120.221 119.800 -0.012 0.000 2.155 362 Q HA 0.053 4.393 4.340 0.000 0.000 0.220 362 Q C 0.037 176.007 176.000 -0.050 0.000 0.819 362 Q CA -0.340 55.454 55.803 -0.016 0.000 1.032 362 Q CB 0.339 29.091 28.738 0.023 0.000 1.151 362 Q HN 0.931 nan 8.270 nan 0.000 0.487 363 N N 0.000 118.600 118.700 -0.166 0.000 1.763 363 N HA 0.000 4.740 4.740 0.000 0.000 0.220 363 N CA 0.000 52.767 53.050 -0.472 0.000 0.885 363 N CB 0.000 37.796 38.487 -1.151 0.000 1.341 363 N HN 0.000 nan 8.380 nan 0.000 0.667