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 2b4u_1_B DATA FIRST_RESID 34 DATA SEQUENCE TVTEPVGSYA RAERPQDFEG FVWRLDNDGK EALPRNFRTS ADALRAPEKK DATA SEQUENCE FHLDAAYVPS REGXDALHIS GSSAFTPAQL KNVAAKLREK TAGPIYDVDL DATA SEQUENCE RQESHGYLDG IPVSWYGERD WANLGKSQHE ALADERHRLH AALHKTVYIA DATA SEQUENCE PLGKHKLPEG GEVRRVQKVQ TEQEVAEAAG XRYFRIAATD HVWPTPENID DATA SEQUENCE RFLAFYRTLP QDAWLHFHSE AGVGRTTAFX VXTDXLKNPS VSLKDILYRQ DATA SEQUENCE HEIGGFYYGE FPIKTKDKDS WKTKYYREKI VXIEQFYRYV QENRADGYQT DATA SEQUENCE PWSVWLKSHP AKAL 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.700 174.700 0.000 0.000 1.109 34 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 34 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 35 V N 3.505 123.420 119.914 0.003 0.000 2.546 35 V HA 0.328 4.450 4.120 0.002 0.000 0.284 35 V C 1.668 177.775 176.094 0.022 0.000 1.050 35 V CA -0.091 62.219 62.300 0.016 0.000 0.981 35 V CB 1.198 33.036 31.823 0.024 0.000 0.990 35 V HN 1.159 nan 8.190 nan 0.000 0.474 36 T N 2.147 116.720 114.554 0.031 0.000 2.770 36 T HA 0.025 4.376 4.350 0.002 0.000 0.258 36 T C 0.461 175.192 174.700 0.052 0.000 1.039 36 T CA 0.954 63.075 62.100 0.034 0.000 1.143 36 T CB 0.035 68.922 68.868 0.032 0.000 0.866 36 T HN 0.645 nan 8.240 nan 0.000 0.428 37 E N 1.805 122.056 120.200 0.085 0.000 2.220 37 E HA 0.321 4.672 4.350 0.002 0.000 0.256 37 E C -2.572 174.126 176.600 0.163 0.000 0.881 37 E CA -2.277 54.198 56.400 0.125 0.000 0.766 37 E CB 1.799 31.606 29.700 0.179 0.000 1.187 37 E HN 0.270 nan 8.360 nan 0.000 0.419 38 P HA 0.079 nan 4.420 nan 0.000 0.272 38 P C 0.230 177.501 177.300 -0.048 0.000 1.240 38 P CA -0.432 62.689 63.100 0.035 0.000 0.791 38 P CB 0.818 32.506 31.700 -0.020 0.000 0.978 39 V N 1.045 120.876 119.914 -0.138 0.000 2.617 39 V HA 0.261 4.382 4.120 0.002 0.000 0.304 39 V C 1.788 177.667 176.094 -0.357 0.000 1.040 39 V CA 1.886 63.912 62.300 -0.456 0.000 1.149 39 V CB -0.442 31.224 31.823 -0.261 0.000 0.914 39 V HN 1.124 nan 8.190 nan 0.000 0.487 40 G N 3.986 112.510 108.800 -0.460 0.000 2.213 40 G HA2 -0.208 3.753 3.960 0.002 0.000 0.226 40 G HA3 -0.208 3.753 3.960 0.002 0.000 0.226 40 G C 0.510 175.452 174.900 0.070 0.000 0.992 40 G CA 0.185 45.221 45.100 -0.107 0.000 0.632 40 G HN 0.794 nan 8.290 nan 0.000 0.511 41 S N 0.037 115.715 115.700 -0.037 0.000 2.941 41 S HA 0.377 4.849 4.470 0.002 0.000 0.251 41 S C 1.088 175.806 174.600 0.196 0.000 1.029 41 S CA -0.319 57.933 58.200 0.088 0.000 1.062 41 S CB 0.052 63.295 63.200 0.072 0.000 0.977 41 S HN 0.328 nan 8.310 nan 0.000 0.552 42 Y N 2.026 122.421 120.300 0.159 0.000 2.207 42 Y HA -0.100 4.451 4.550 0.002 0.000 0.287 42 Y C 2.562 178.600 175.900 0.230 0.000 1.156 42 Y CA 0.326 58.524 58.100 0.164 0.000 1.182 42 Y CB -1.053 37.484 38.460 0.128 0.000 0.979 42 Y HN 0.468 nan 8.280 nan 0.000 0.521 43 A N 0.207 123.278 122.820 0.419 0.000 2.076 43 A HA -0.216 4.105 4.320 0.002 0.000 0.220 43 A C 2.312 179.877 177.584 -0.032 0.000 1.160 43 A CA 1.317 53.420 52.037 0.111 0.000 0.653 43 A CB -0.619 18.256 19.000 -0.208 0.000 0.801 43 A HN 0.428 nan 8.150 nan 0.000 0.455 44 R N -0.648 119.877 120.500 0.042 0.000 2.193 44 R HA -0.047 4.294 4.340 0.002 0.000 0.229 44 R C 2.132 178.453 176.300 0.034 0.000 1.110 44 R CA 0.918 57.024 56.100 0.010 0.000 0.988 44 R CB -0.323 30.000 30.300 0.038 0.000 0.871 44 R HN 0.517 nan 8.270 nan 0.000 0.458 45 A N 0.925 123.796 122.820 0.084 0.000 2.119 45 A HA -0.027 4.295 4.320 0.002 0.000 0.216 45 A C 0.488 178.130 177.584 0.098 0.000 1.152 45 A CA 0.448 52.536 52.037 0.086 0.000 0.708 45 A CB 0.096 19.152 19.000 0.094 0.000 0.805 45 A HN 0.106 nan 8.150 nan 0.000 0.460 46 E N 0.606 120.860 120.200 0.090 0.000 2.373 46 E HA 0.188 4.539 4.350 0.002 0.000 0.263 46 E C -0.460 176.229 176.600 0.149 0.000 1.073 46 E CA -0.206 56.286 56.400 0.153 0.000 0.894 46 E CB 0.519 30.258 29.700 0.066 0.000 1.008 46 E HN 0.304 nan 8.360 nan 0.000 0.420 47 R N 2.809 123.476 120.500 0.279 0.000 2.204 47 R HA 0.168 4.509 4.340 0.002 0.000 0.341 47 R C -1.798 174.687 176.300 0.308 0.000 1.035 47 R CA -1.684 54.538 56.100 0.204 0.000 0.887 47 R CB 0.554 30.928 30.300 0.122 0.000 1.114 47 R HN 0.225 nan 8.270 nan 0.000 0.473 48 P HA -0.251 nan 4.420 nan 0.000 0.217 48 P C 1.202 178.624 177.300 0.204 0.000 1.148 48 P CA 1.173 64.406 63.100 0.221 0.000 0.828 48 P CB 0.218 31.967 31.700 0.081 0.000 0.783 49 Q N -0.805 119.056 119.800 0.102 0.000 2.364 49 Q HA -0.165 4.177 4.340 0.002 0.000 0.209 49 Q C 0.500 176.474 176.000 -0.044 0.000 0.977 49 Q CA 1.395 57.220 55.803 0.036 0.000 0.885 49 Q CB -0.904 27.842 28.738 0.014 0.000 0.941 49 Q HN 0.297 nan 8.270 nan 0.000 0.464 50 D N -0.356 119.963 120.400 -0.135 0.000 2.339 50 D HA 0.112 4.753 4.640 0.002 0.000 0.217 50 D C -0.333 175.478 176.300 -0.815 0.000 1.050 50 D CA 0.192 53.889 54.000 -0.505 0.000 0.856 50 D CB 0.136 40.503 40.800 -0.722 0.000 0.922 50 D HN 0.270 nan 8.370 nan 0.000 0.518 51 F N 0.718 120.678 119.950 0.017 0.000 2.733 51 F HA 0.245 4.773 4.527 0.002 0.000 0.380 51 F C 0.518 176.316 175.800 -0.003 0.000 1.324 51 F CA -0.769 57.232 58.000 0.003 0.000 1.178 51 F CB 0.208 39.259 39.000 0.085 0.000 1.093 51 F HN -0.364 nan 8.300 nan 0.000 0.512 52 E N 0.970 121.235 120.200 0.109 0.000 2.398 52 E HA 0.317 4.668 4.350 0.002 0.000 0.263 52 E C 0.870 177.492 176.600 0.036 0.000 1.046 52 E CA -0.226 56.233 56.400 0.099 0.000 0.908 52 E CB 0.826 30.587 29.700 0.102 0.000 0.963 52 E HN 0.395 nan 8.360 nan 0.000 0.431 53 G N 1.192 109.949 108.800 -0.072 0.000 2.491 53 G HA2 0.172 4.134 3.960 0.002 0.000 0.238 53 G HA3 0.172 4.134 3.960 0.002 0.000 0.238 53 G C -0.075 174.408 174.900 -0.695 0.000 1.277 53 G CA -0.124 44.544 45.100 -0.720 0.000 0.851 53 G HN 0.625 nan 8.290 nan 0.000 0.573 54 F N -0.391 118.865 119.950 -1.156 0.000 3.031 54 F HA 0.555 5.083 4.527 0.002 0.000 0.365 54 F C -0.502 174.839 175.800 -0.764 0.000 1.128 54 F CA -0.772 56.813 58.000 -0.693 0.000 1.068 54 F CB 0.105 38.941 39.000 -0.272 0.000 1.280 54 F HN 0.579 nan 8.300 nan 0.000 0.529 55 V N 0.330 119.271 119.914 -1.622 0.000 3.023 55 V HA 0.333 4.454 4.120 0.002 0.000 0.294 55 V C -1.869 173.900 176.094 -0.541 0.000 1.324 55 V CA -1.070 60.797 62.300 -0.723 0.000 0.979 55 V CB 1.751 33.360 31.823 -0.357 0.000 1.093 55 V HN 0.296 nan 8.190 nan 0.000 0.434 56 W N 6.074 127.394 121.300 0.033 0.000 2.585 56 W HA 0.457 5.117 4.660 0.001 0.000 0.337 56 W C 0.857 177.309 176.519 -0.111 0.000 1.226 56 W CA -0.174 57.235 57.345 0.106 0.000 1.463 56 W CB 0.441 29.989 29.460 0.146 0.000 1.458 56 W HN 0.499 nan 8.180 nan 0.000 0.458 57 R N 3.719 124.291 120.500 0.120 0.000 2.438 57 R HA 0.213 4.554 4.340 0.002 0.000 0.287 57 R C -0.392 175.902 176.300 -0.011 0.000 1.077 57 R CA -0.885 55.183 56.100 -0.053 0.000 1.034 57 R CB 0.625 30.828 30.300 -0.162 0.000 0.993 57 R HN 0.428 nan 8.270 nan 0.000 0.459 58 L N 5.319 126.499 121.223 -0.072 0.000 2.385 58 L HA 0.102 4.443 4.340 0.002 0.000 0.281 58 L C 0.188 177.021 176.870 -0.061 0.000 1.106 58 L CA 0.501 55.305 54.840 -0.060 0.000 0.856 58 L CB 0.867 42.886 42.059 -0.066 0.000 1.186 58 L HN 0.720 nan 8.230 nan 0.000 0.453 59 D N 3.041 123.406 120.400 -0.058 0.000 2.277 59 D HA -0.016 4.625 4.640 0.002 0.000 0.208 59 D C 0.206 176.480 176.300 -0.045 0.000 0.962 59 D CA 0.915 54.876 54.000 -0.066 0.000 0.865 59 D CB 0.152 40.889 40.800 -0.106 0.000 0.939 59 D HN 0.532 nan 8.370 nan 0.000 0.510 60 N N 0.373 119.058 118.700 -0.025 0.000 2.554 60 N HA -0.044 4.697 4.740 0.002 0.000 0.271 60 N C -0.736 174.783 175.510 0.015 0.000 1.081 60 N CA -0.206 52.848 53.050 0.008 0.000 0.994 60 N CB 1.826 40.335 38.487 0.036 0.000 1.641 60 N HN -0.262 nan 8.380 nan 0.000 0.511 61 D N 1.862 122.271 120.400 0.015 0.000 2.371 61 D HA 0.100 4.742 4.640 0.002 0.000 0.221 61 D C 1.240 177.554 176.300 0.024 0.000 0.986 61 D CA 1.143 55.151 54.000 0.014 0.000 0.899 61 D CB -0.306 40.501 40.800 0.011 0.000 0.902 61 D HN 0.864 nan 8.370 nan 0.000 0.530 62 G N 0.439 109.261 108.800 0.036 0.000 2.166 62 G HA2 -0.378 3.583 3.960 0.002 0.000 0.260 62 G HA3 -0.378 3.583 3.960 0.002 0.000 0.260 62 G C 1.186 176.101 174.900 0.025 0.000 0.986 62 G CA 0.640 45.764 45.100 0.039 0.000 0.683 62 G HN 0.326 nan 8.290 nan 0.000 0.527 63 K N 0.068 120.482 120.400 0.023 0.000 2.097 63 K HA 0.031 4.352 4.320 0.002 0.000 0.205 63 K C 1.141 177.750 176.600 0.015 0.000 1.050 63 K CA 0.856 57.154 56.287 0.017 0.000 0.938 63 K CB -0.018 32.492 32.500 0.018 0.000 0.718 63 K HN 0.565 nan 8.250 nan 0.000 0.442 64 E N -0.103 120.110 120.200 0.021 0.000 2.318 64 E HA 0.236 4.588 4.350 0.002 0.000 0.265 64 E C 0.866 177.467 176.600 0.002 0.000 1.069 64 E CA -0.112 56.298 56.400 0.016 0.000 0.893 64 E CB 1.186 30.903 29.700 0.029 0.000 1.076 64 E HN 0.016 nan 8.360 nan 0.000 0.414 65 A N 2.238 125.049 122.820 -0.015 0.000 2.014 65 A HA 0.034 4.356 4.320 0.002 0.000 0.218 65 A C 0.922 178.462 177.584 -0.074 0.000 1.163 65 A CA 0.909 52.920 52.037 -0.044 0.000 0.652 65 A CB 0.044 19.013 19.000 -0.052 0.000 0.808 65 A HN 0.449 nan 8.150 nan 0.000 0.449 66 L N -0.483 120.703 121.223 -0.061 0.000 2.301 66 L HA 0.409 4.751 4.340 0.002 0.000 0.264 66 L C -2.371 174.507 176.870 0.014 0.000 1.016 66 L CA -2.661 52.117 54.840 -0.103 0.000 0.821 66 L CB 2.238 44.189 42.059 -0.180 0.000 1.346 66 L HN -0.019 nan 8.230 nan 0.000 0.429 67 P HA 0.172 nan 4.420 nan 0.000 0.274 67 P C -1.002 176.424 177.300 0.210 0.000 1.256 67 P CA -0.629 62.588 63.100 0.194 0.000 0.795 67 P CB 0.637 32.547 31.700 0.349 0.000 1.038 68 R N 0.945 121.561 120.500 0.194 0.000 2.679 68 R HA 0.123 4.464 4.340 0.002 0.000 0.269 68 R C 0.912 177.354 176.300 0.235 0.000 1.076 68 R CA -0.177 56.032 56.100 0.182 0.000 1.160 68 R CB -0.948 29.432 30.300 0.134 0.000 1.054 68 R HN 0.582 nan 8.270 nan 0.000 0.507 69 N N 0.326 119.150 118.700 0.208 0.000 2.708 69 N HA -0.267 4.474 4.740 0.002 0.000 0.249 69 N C -0.472 175.193 175.510 0.258 0.000 1.097 69 N CA 0.656 53.827 53.050 0.202 0.000 0.710 69 N CB -1.200 37.393 38.487 0.177 0.000 1.032 69 N HN 0.425 nan 8.380 nan 0.000 0.551 70 F N 2.237 122.289 119.950 0.169 0.000 2.538 70 F HA 0.202 4.730 4.527 0.002 0.000 0.371 70 F C 1.070 176.983 175.800 0.189 0.000 1.087 70 F CA -0.083 58.042 58.000 0.209 0.000 1.250 70 F CB 0.522 39.632 39.000 0.182 0.000 1.110 70 F HN 0.156 nan 8.300 nan 0.000 0.570 71 R N 2.998 123.131 120.500 -0.612 0.000 2.663 71 R HA 0.643 4.984 4.340 0.002 0.000 0.267 71 R C -1.628 174.449 176.300 -0.371 0.000 1.038 71 R CA -0.831 55.026 56.100 -0.404 0.000 0.886 71 R CB 1.441 31.681 30.300 -0.100 0.000 1.249 71 R HN 0.664 nan 8.270 nan 0.000 0.463 72 T N -2.102 112.366 114.554 -0.142 0.000 2.883 72 T HA 0.271 4.622 4.350 0.002 0.000 0.296 72 T C 0.788 175.551 174.700 0.105 0.000 1.117 72 T CA -0.286 61.872 62.100 0.096 0.000 1.006 72 T CB 1.788 70.846 68.868 0.317 0.000 1.191 72 T HN 0.671 nan 8.240 nan 0.000 0.508 73 S N 0.255 116.021 115.700 0.109 0.000 2.595 73 S HA 0.144 4.615 4.470 0.002 0.000 0.235 73 S C 1.788 176.449 174.600 0.101 0.000 0.974 73 S CA 0.284 58.520 58.200 0.059 0.000 0.942 73 S CB -0.610 62.578 63.200 -0.021 0.000 0.766 73 S HN 1.065 nan 8.310 nan 0.000 0.536 74 A N 0.782 123.706 122.820 0.173 0.000 2.267 74 A HA 0.274 4.595 4.320 0.002 0.000 0.213 74 A C 0.186 177.838 177.584 0.114 0.000 1.192 74 A CA -0.263 51.874 52.037 0.166 0.000 0.851 74 A CB -0.044 19.101 19.000 0.241 0.000 0.881 74 A HN 0.386 nan 8.150 nan 0.000 0.494 75 D N 0.736 121.192 120.400 0.092 0.000 2.357 75 D HA 0.459 5.100 4.640 0.002 0.000 0.242 75 D C 0.496 176.824 176.300 0.046 0.000 1.153 75 D CA 0.552 54.590 54.000 0.063 0.000 0.918 75 D CB 0.910 41.735 40.800 0.041 0.000 1.181 75 D HN 0.309 nan 8.370 nan 0.000 0.435 76 A N 1.369 124.212 122.820 0.037 0.000 2.351 76 A HA 0.378 4.699 4.320 0.002 0.000 0.257 76 A C 0.101 177.694 177.584 0.013 0.000 1.087 76 A CA -0.520 51.532 52.037 0.025 0.000 0.798 76 A CB 0.133 19.147 19.000 0.023 0.000 1.033 76 A HN 0.543 nan 8.150 nan 0.000 0.488 77 L N 2.598 123.826 121.223 0.009 0.000 2.367 77 L HA 0.339 4.680 4.340 0.002 0.000 0.275 77 L C 1.051 177.915 176.870 -0.010 0.000 1.129 77 L CA -0.249 54.591 54.840 0.001 0.000 0.839 77 L CB 0.210 42.277 42.059 0.014 0.000 1.133 77 L HN 0.919 nan 8.230 nan 0.000 0.453 78 R N 2.966 123.446 120.500 -0.033 0.000 2.782 78 R HA 0.801 5.142 4.340 0.002 0.000 0.258 78 R C -0.446 175.827 176.300 -0.044 0.000 1.055 78 R CA -0.859 55.219 56.100 -0.036 0.000 1.065 78 R CB 1.056 31.329 30.300 -0.045 0.000 1.172 78 R HN 0.517 nan 8.270 nan 0.000 0.510 79 A N 2.078 124.881 122.820 -0.029 0.000 2.498 79 A HA 0.261 4.582 4.320 0.002 0.000 0.239 79 A C -1.819 175.743 177.584 -0.037 0.000 1.068 79 A CA -1.087 50.941 52.037 -0.015 0.000 0.766 79 A CB -0.492 18.502 19.000 -0.009 0.000 1.003 79 A HN 0.651 nan 8.150 nan 0.000 0.497 80 P HA 0.158 nan 4.420 nan 0.000 0.275 80 P C -0.590 176.791 177.300 0.134 0.000 1.228 80 P CA -0.246 62.915 63.100 0.101 0.000 0.786 80 P CB 0.583 32.341 31.700 0.096 0.000 0.927 81 E N 1.690 122.088 120.200 0.330 0.000 2.415 81 E HA -0.037 4.314 4.350 0.002 0.000 0.263 81 E C 1.147 177.692 176.600 -0.092 0.000 0.995 81 E CA 0.061 56.519 56.400 0.097 0.000 0.915 81 E CB 0.464 30.248 29.700 0.140 0.000 0.951 81 E HN 0.356 nan 8.360 nan 0.000 0.449 82 K N 2.856 123.151 120.400 -0.175 0.000 2.211 82 K HA -0.214 4.107 4.320 0.002 0.000 0.204 82 K C 1.855 178.183 176.600 -0.454 0.000 1.047 82 K CA 1.391 57.504 56.287 -0.290 0.000 0.935 82 K CB -0.065 32.289 32.500 -0.243 0.000 0.728 82 K HN 0.428 nan 8.250 nan 0.000 0.452 83 K N 0.090 120.209 120.400 -0.467 0.000 2.360 83 K HA -0.114 4.207 4.320 0.002 0.000 0.201 83 K C 1.205 177.493 176.600 -0.520 0.000 1.046 83 K CA 1.280 57.272 56.287 -0.491 0.000 0.945 83 K CB -0.148 31.982 32.500 -0.617 0.000 0.750 83 K HN 0.087 nan 8.250 nan 0.000 0.464 84 F N 0.650 120.354 119.950 -0.411 0.000 2.765 84 F HA 0.144 4.673 4.527 0.002 0.000 0.302 84 F C -0.237 175.439 175.800 -0.207 0.000 1.111 84 F CA -0.423 57.250 58.000 -0.545 0.000 1.359 84 F CB -0.316 38.079 39.000 -1.008 0.000 1.097 84 F HN 0.073 nan 8.300 nan 0.000 0.577 85 H N 0.530 119.525 119.070 -0.125 0.000 2.506 85 H HA -0.157 4.400 4.556 0.002 0.000 0.323 85 H C -0.221 175.050 175.328 -0.095 0.000 1.076 85 H CA -0.046 55.959 56.048 -0.071 0.000 1.108 85 H CB -1.781 27.975 29.762 -0.010 0.000 1.569 85 H HN 0.228 nan 8.280 nan 0.000 0.399 86 L N -0.402 120.748 121.223 -0.122 0.000 2.376 86 L HA 0.315 4.656 4.340 0.002 0.000 0.267 86 L C 0.969 177.868 176.870 0.048 0.000 1.035 86 L CA -0.949 53.813 54.840 -0.129 0.000 0.800 86 L CB 0.649 42.436 42.059 -0.455 0.000 1.290 86 L HN 0.189 nan 8.230 nan 0.000 0.462 87 D N 0.444 120.969 120.400 0.209 0.000 2.374 87 D HA 0.204 4.845 4.640 0.002 0.000 0.240 87 D C 0.639 177.074 176.300 0.225 0.000 1.229 87 D CA -0.081 54.031 54.000 0.186 0.000 0.895 87 D CB 1.688 42.583 40.800 0.157 0.000 1.046 87 D HN 0.570 nan 8.370 nan 0.000 0.498 88 A N 3.614 126.508 122.820 0.124 0.000 2.125 88 A HA 0.020 4.341 4.320 0.002 0.000 0.219 88 A C 1.884 179.525 177.584 0.095 0.000 1.156 88 A CA 1.445 53.542 52.037 0.101 0.000 0.671 88 A CB -0.085 18.941 19.000 0.044 0.000 0.794 88 A HN 0.585 nan 8.150 nan 0.000 0.459 89 A N -2.115 120.762 122.820 0.095 0.000 2.195 89 A HA 0.290 4.611 4.320 0.002 0.000 0.210 89 A C 0.689 178.309 177.584 0.060 0.000 1.165 89 A CA -0.182 51.892 52.037 0.061 0.000 0.806 89 A CB -0.333 18.696 19.000 0.048 0.000 0.847 89 A HN 0.477 nan 8.150 nan 0.000 0.482 90 Y N 0.643 120.924 120.300 -0.031 0.000 2.442 90 Y HA 0.371 4.922 4.550 0.002 0.000 0.330 90 Y C -0.325 175.517 175.900 -0.097 0.000 1.129 90 Y CA -0.213 57.813 58.100 -0.122 0.000 1.365 90 Y CB 0.779 39.049 38.460 -0.317 0.000 1.233 90 Y HN -0.074 nan 8.280 nan 0.000 0.529 91 V N 9.504 128.944 119.914 -0.791 0.000 2.313 91 V HA 0.298 4.419 4.120 0.002 0.000 0.278 91 V C -2.050 173.600 176.094 -0.740 0.000 1.017 91 V CA -1.752 60.228 62.300 -0.533 0.000 0.823 91 V CB 0.760 32.398 31.823 -0.308 0.000 1.010 91 V HN 0.717 nan 8.190 nan 0.000 0.443 92 P HA 0.171 nan 4.420 nan 0.000 0.275 92 P C 0.048 177.286 177.300 -0.103 0.000 1.228 92 P CA 0.007 62.998 63.100 -0.183 0.000 0.786 92 P CB 1.256 33.028 31.700 0.120 0.000 0.927 93 S N 1.917 117.586 115.700 -0.051 0.000 2.568 93 S HA 0.039 4.511 4.470 0.002 0.000 0.282 93 S C 1.021 175.623 174.600 0.004 0.000 1.338 93 S CA -0.190 57.994 58.200 -0.026 0.000 1.045 93 S CB -0.071 63.130 63.200 0.001 0.000 0.873 93 S HN 0.366 nan 8.310 nan 0.000 0.516 94 R N 1.077 121.577 120.500 0.000 0.000 2.393 94 R HA 0.138 4.479 4.340 0.002 0.000 0.244 94 R C -0.191 176.118 176.300 0.015 0.000 0.920 94 R CA -0.226 55.882 56.100 0.013 0.000 1.076 94 R CB 0.094 30.400 30.300 0.010 0.000 1.119 94 R HN 0.661 nan 8.270 nan 0.000 0.524 95 E N 1.589 121.797 120.200 0.013 0.000 2.820 95 E HA 0.016 4.367 4.350 0.002 0.000 0.251 95 E C 0.508 177.115 176.600 0.013 0.000 0.944 95 E CA 1.333 57.741 56.400 0.013 0.000 0.955 95 E CB -0.074 29.636 29.700 0.016 0.000 0.904 95 E HN 0.417 nan 8.360 nan 0.000 0.513 99 A N 0.694 123.426 122.820 -0.146 0.000 2.387 99 A HA 0.274 4.595 4.320 0.002 0.000 0.234 99 A C 1.704 178.863 177.584 -0.707 0.000 1.253 99 A CA 0.054 51.819 52.037 -0.454 0.000 0.894 99 A CB 0.070 18.936 19.000 -0.224 0.000 0.963 99 A HN 0.122 nan 8.150 nan 0.000 0.508 100 L N -0.063 120.928 121.223 -0.386 0.000 2.027 100 L HA -0.038 4.303 4.340 0.002 0.000 0.206 100 L C 0.719 177.384 176.870 -0.340 0.000 1.074 100 L CA 2.230 56.909 54.840 -0.270 0.000 0.745 100 L CB -0.996 40.988 42.059 -0.125 0.000 0.898 100 L HN 0.700 nan 8.230 nan 0.000 0.433 101 H N -0.808 118.014 119.070 -0.413 0.000 2.748 101 H HA -0.140 4.417 4.556 0.002 0.000 0.322 101 H C -0.175 174.215 175.328 -1.562 0.000 1.208 101 H CA 0.396 55.810 56.048 -1.057 0.000 1.151 101 H CB -1.888 27.645 29.762 -0.382 0.000 1.505 101 H HN 0.532 nan 8.280 nan 0.000 0.429 102 I N -2.092 117.833 120.570 -1.075 0.000 2.969 102 I HA 0.818 4.989 4.170 0.002 0.000 0.307 102 I C -0.192 175.861 176.117 -0.106 0.000 1.149 102 I CA -0.769 60.191 61.300 -0.567 0.000 1.008 102 I CB 2.746 40.741 38.000 -0.008 0.000 1.232 102 I HN 0.132 nan 8.210 nan 0.000 0.435 103 S N 1.770 117.622 115.700 0.255 0.000 2.607 103 S HA 0.963 5.434 4.470 0.002 0.000 0.273 103 S C -0.600 174.113 174.600 0.189 0.000 1.148 103 S CA -0.426 57.988 58.200 0.357 0.000 0.833 103 S CB 1.519 65.175 63.200 0.760 0.000 1.130 103 S HN 1.320 nan 8.310 nan 0.000 0.470 104 G N -0.217 108.632 108.800 0.081 0.000 2.672 104 G HA2 0.829 4.790 3.960 0.002 0.000 0.292 104 G HA3 0.829 4.790 3.960 0.002 0.000 0.292 104 G C -0.854 174.168 174.900 0.203 0.000 1.375 104 G CA -0.269 44.867 45.100 0.060 0.000 0.890 104 G HN 1.878 nan 8.290 nan 0.000 0.476 105 S N -1.284 114.586 115.700 0.283 0.000 2.643 105 S HA 0.724 5.195 4.470 0.002 0.000 0.266 105 S C -0.068 174.757 174.600 0.375 0.000 1.130 105 S CA 0.183 58.647 58.200 0.440 0.000 0.817 105 S CB 0.813 64.466 63.200 0.754 0.000 1.107 105 S HN 2.007 nan 8.310 nan 0.000 0.471 106 S N 1.439 117.330 115.700 0.318 0.000 2.652 106 S HA 0.806 5.277 4.470 0.002 0.000 0.267 106 S C 0.892 175.566 174.600 0.123 0.000 1.201 106 S CA -0.310 58.012 58.200 0.203 0.000 0.996 106 S CB -0.023 63.267 63.200 0.148 0.000 1.054 106 S HN 1.990 nan 8.310 nan 0.000 0.561 107 A N 0.159 122.944 122.820 -0.059 0.000 2.409 107 A HA 0.568 4.889 4.320 0.002 0.000 0.246 107 A C -0.133 177.269 177.584 -0.304 0.000 1.099 107 A CA -0.233 51.548 52.037 -0.428 0.000 0.789 107 A CB -0.784 18.041 19.000 -0.291 0.000 1.053 107 A HN 1.248 nan 8.150 nan 0.000 0.503 108 F N -2.451 117.511 119.950 0.021 0.000 2.668 108 F HA 0.635 5.163 4.527 0.002 0.000 0.309 108 F C 0.148 176.040 175.800 0.153 0.000 1.117 108 F CA -0.627 57.406 58.000 0.055 0.000 0.951 108 F CB 0.597 39.603 39.000 0.010 0.000 1.323 108 F HN 0.693 nan 8.300 nan 0.000 0.451 109 T N -2.118 112.662 114.554 0.376 0.000 2.849 109 T HA 0.415 4.766 4.350 0.002 0.000 0.284 109 T C -2.243 172.595 174.700 0.230 0.000 1.004 109 T CA -1.698 60.592 62.100 0.317 0.000 1.021 109 T CB 1.438 70.399 68.868 0.155 0.000 1.013 109 T HN 0.417 nan 8.240 nan 0.000 0.527 110 P HA -0.080 nan 4.420 nan 0.000 0.216 110 P C 1.689 178.928 177.300 -0.101 0.000 1.153 110 P CA 1.659 64.680 63.100 -0.131 0.000 0.858 110 P CB -0.309 31.264 31.700 -0.211 0.000 0.789 111 A N -0.392 122.393 122.820 -0.058 0.000 1.902 111 A HA -0.277 4.044 4.320 0.002 0.000 0.217 111 A C 2.224 179.751 177.584 -0.096 0.000 1.181 111 A CA 1.717 53.710 52.037 -0.073 0.000 0.623 111 A CB -1.359 17.614 19.000 -0.045 0.000 0.818 111 A HN 0.212 nan 8.150 nan 0.000 0.443 112 Q N -0.666 119.099 119.800 -0.058 0.000 2.124 112 Q HA -0.076 4.265 4.340 0.002 0.000 0.202 112 Q C 2.126 177.981 176.000 -0.242 0.000 0.977 112 Q CA 1.189 56.935 55.803 -0.095 0.000 0.850 112 Q CB -0.299 28.453 28.738 0.023 0.000 0.901 112 Q HN 0.651 nan 8.270 nan 0.000 0.429 113 L N 0.977 122.008 121.223 -0.320 0.000 2.046 113 L HA -0.224 4.117 4.340 0.002 0.000 0.208 113 L C 2.024 178.653 176.870 -0.403 0.000 1.077 113 L CA 1.602 56.086 54.840 -0.594 0.000 0.747 113 L CB -0.184 41.476 42.059 -0.665 0.000 0.896 113 L HN 0.238 nan 8.230 nan 0.000 0.432 114 K N -0.386 119.850 120.400 -0.274 0.000 2.097 114 K HA -0.174 4.147 4.320 0.002 0.000 0.206 114 K C 1.758 178.224 176.600 -0.224 0.000 1.049 114 K CA 1.400 57.556 56.287 -0.218 0.000 0.933 114 K CB -0.128 32.275 32.500 -0.162 0.000 0.717 114 K HN 0.384 nan 8.250 nan 0.000 0.442 115 N N 0.581 119.141 118.700 -0.233 0.000 2.188 115 N HA -0.118 4.623 4.740 0.002 0.000 0.184 115 N C 1.847 177.168 175.510 -0.315 0.000 1.018 115 N CA 0.910 53.818 53.050 -0.237 0.000 0.858 115 N CB -0.255 38.102 38.487 -0.218 0.000 0.989 115 N HN -0.043 nan 8.380 nan 0.000 0.426 116 V N 1.596 121.264 119.914 -0.410 0.000 2.307 116 V HA -0.158 3.963 4.120 0.002 0.000 0.245 116 V C 2.431 178.302 176.094 -0.372 0.000 1.045 116 V CA 1.728 63.724 62.300 -0.506 0.000 1.024 116 V CB -0.937 30.502 31.823 -0.640 0.000 0.651 116 V HN 0.270 nan 8.190 nan 0.000 0.449 117 A N 0.000 122.621 122.820 -0.331 0.000 1.940 117 A HA -0.143 4.179 4.320 0.002 0.000 0.219 117 A C 2.403 179.852 177.584 -0.225 0.000 1.176 117 A CA 2.148 54.030 52.037 -0.258 0.000 0.631 117 A CB -0.728 18.142 19.000 -0.216 0.000 0.814 117 A HN 0.575 nan 8.150 nan 0.000 0.446 118 A N -0.563 122.132 122.820 -0.209 0.000 1.898 118 A HA -0.124 4.197 4.320 0.002 0.000 0.216 118 A C 2.146 179.626 177.584 -0.173 0.000 1.181 118 A CA 1.711 53.646 52.037 -0.170 0.000 0.620 118 A CB -0.367 18.544 19.000 -0.148 0.000 0.819 118 A HN 0.496 nan 8.150 nan 0.000 0.442 119 K N -0.489 119.796 120.400 -0.193 0.000 2.057 119 K HA 0.023 4.344 4.320 0.002 0.000 0.206 119 K C 1.824 178.301 176.600 -0.207 0.000 1.050 119 K CA 1.168 57.362 56.287 -0.156 0.000 0.935 119 K CB -0.293 32.130 32.500 -0.128 0.000 0.715 119 K HN 0.489 nan 8.250 nan 0.000 0.439 120 L N 0.260 121.303 121.223 -0.301 0.000 2.156 120 L HA -0.098 4.243 4.340 0.002 0.000 0.208 120 L C 2.424 179.007 176.870 -0.477 0.000 1.095 120 L CA 0.632 55.134 54.840 -0.564 0.000 0.770 120 L CB -0.296 41.361 42.059 -0.670 0.000 0.914 120 L HN 0.054 nan 8.230 nan 0.000 0.439 121 R N 1.066 121.390 120.500 -0.294 0.000 2.189 121 R HA -0.144 4.197 4.340 0.002 0.000 0.223 121 R C 1.820 178.019 176.300 -0.170 0.000 1.092 121 R CA 1.286 57.263 56.100 -0.206 0.000 0.989 121 R CB -0.307 29.902 30.300 -0.152 0.000 0.876 121 R HN 0.387 nan 8.270 nan 0.000 0.457 122 E N -0.245 119.854 120.200 -0.168 0.000 2.347 122 E HA -0.093 4.259 4.350 0.002 0.000 0.196 122 E C 1.140 177.674 176.600 -0.110 0.000 1.008 122 E CA 0.785 57.116 56.400 -0.115 0.000 0.852 122 E CB 0.170 29.816 29.700 -0.090 0.000 0.783 122 E HN 0.358 nan 8.360 nan 0.000 0.505 123 K N -0.257 120.032 120.400 -0.185 0.000 2.354 123 K HA 0.087 4.408 4.320 0.002 0.000 0.194 123 K C 0.660 177.198 176.600 -0.102 0.000 1.038 123 K CA 0.333 56.537 56.287 -0.139 0.000 1.052 123 K CB 1.085 33.432 32.500 -0.254 0.000 0.861 123 K HN -0.116 nan 8.250 nan 0.000 0.535 124 T N -1.853 112.619 114.554 -0.137 0.000 2.821 124 T HA 0.491 4.842 4.350 0.002 0.000 0.306 124 T C -1.233 173.431 174.700 -0.061 0.000 1.313 124 T CA -0.484 61.567 62.100 -0.082 0.000 1.012 124 T CB 1.877 70.725 68.868 -0.035 0.000 1.298 124 T HN -0.048 nan 8.240 nan 0.000 0.502 125 A N 1.253 124.055 122.820 -0.029 0.000 2.470 125 A HA 0.680 5.001 4.320 0.002 0.000 0.251 125 A C 1.006 178.589 177.584 -0.001 0.000 1.245 125 A CA 0.448 52.474 52.037 -0.020 0.000 0.932 125 A CB -0.258 18.735 19.000 -0.012 0.000 1.037 125 A HN 1.005 nan 8.150 nan 0.000 0.522 126 G N 0.608 109.421 108.800 0.022 0.000 2.535 126 G HA2 0.532 4.493 3.960 0.002 0.000 0.303 126 G HA3 0.532 4.493 3.960 0.002 0.000 0.303 126 G C -2.653 172.287 174.900 0.065 0.000 1.237 126 G CA -1.690 43.441 45.100 0.053 0.000 0.986 126 G HN 0.107 nan 8.290 nan 0.000 0.494 127 P HA 0.171 nan 4.420 nan 0.000 0.268 127 P C -0.614 176.764 177.300 0.131 0.000 1.205 127 P CA 0.239 63.360 63.100 0.036 0.000 0.771 127 P CB 1.127 32.829 31.700 0.004 0.000 0.858 128 I N 3.785 124.379 120.570 0.040 0.000 2.330 128 I HA 0.236 4.407 4.170 0.002 0.000 0.289 128 I C -0.030 176.163 176.117 0.127 0.000 1.001 128 I CA -0.840 60.559 61.300 0.163 0.000 1.193 128 I CB 0.434 38.455 38.000 0.035 0.000 1.345 128 I HN 0.263 nan 8.210 nan 0.000 0.461 129 Y N 3.563 124.007 120.300 0.239 0.000 2.323 129 Y HA 0.226 4.777 4.550 0.002 0.000 0.331 129 Y C 0.343 176.390 175.900 0.244 0.000 1.092 129 Y CA -0.740 57.501 58.100 0.235 0.000 1.150 129 Y CB 0.958 39.583 38.460 0.275 0.000 1.200 129 Y HN 0.454 nan 8.280 nan 0.000 0.472 130 D N 2.676 123.309 120.400 0.388 0.000 2.456 130 D HA 0.208 4.849 4.640 0.002 0.000 0.219 130 D C -1.156 175.313 176.300 0.282 0.000 1.126 130 D CA -0.228 54.022 54.000 0.418 0.000 0.890 130 D CB 0.376 41.461 40.800 0.475 0.000 1.025 130 D HN 0.220 nan 8.370 nan 0.000 0.511 131 V N 4.485 124.494 119.914 0.158 0.000 2.356 131 V HA 0.104 4.225 4.120 0.002 0.000 0.258 131 V C 0.517 176.546 176.094 -0.109 0.000 1.065 131 V CA -0.663 61.602 62.300 -0.058 0.000 0.935 131 V CB 0.670 32.359 31.823 -0.223 0.000 1.061 131 V HN 0.493 nan 8.190 nan 0.000 0.484 132 D N 4.974 125.228 120.400 -0.244 0.000 2.352 132 D HA 0.191 4.832 4.640 0.002 0.000 0.245 132 D C 0.591 176.662 176.300 -0.381 0.000 1.224 132 D CA -0.049 53.749 54.000 -0.337 0.000 0.879 132 D CB 1.217 42.001 40.800 -0.026 0.000 1.057 132 D HN 0.484 nan 8.370 nan 0.000 0.491 133 L N 3.754 124.709 121.223 -0.445 0.000 2.685 133 L HA 0.234 4.575 4.340 0.002 0.000 0.233 133 L C 0.876 177.594 176.870 -0.254 0.000 1.173 133 L CA -0.160 54.463 54.840 -0.361 0.000 0.961 133 L CB -0.005 41.855 42.059 -0.333 0.000 1.217 133 L HN 0.021 nan 8.230 nan 0.000 0.478 134 R N 0.762 121.123 120.500 -0.231 0.000 2.221 134 R HA 0.098 4.439 4.340 0.002 0.000 0.327 134 R C 0.801 177.082 176.300 -0.031 0.000 1.033 134 R CA -0.145 55.859 56.100 -0.160 0.000 0.887 134 R CB 1.323 31.422 30.300 -0.335 0.000 1.057 134 R HN 0.173 nan 8.270 nan 0.000 0.455 135 Q N 2.638 122.414 119.800 -0.041 0.000 2.212 135 Q HA -0.078 4.263 4.340 0.002 0.000 0.199 135 Q C 0.189 176.218 176.000 0.048 0.000 0.950 135 Q CA 0.732 56.527 55.803 -0.014 0.000 0.863 135 Q CB 0.411 29.116 28.738 -0.055 0.000 0.944 135 Q HN 0.580 nan 8.270 nan 0.000 0.465 136 E N 1.372 121.609 120.200 0.061 0.000 2.414 136 E HA 0.027 4.378 4.350 0.002 0.000 0.263 136 E C -0.819 175.931 176.600 0.250 0.000 1.000 136 E CA 0.124 56.594 56.400 0.117 0.000 0.914 136 E CB 0.760 30.515 29.700 0.092 0.000 0.948 136 E HN -0.006 nan 8.360 nan 0.000 0.444 137 S N 3.499 119.329 115.700 0.217 0.000 2.549 137 S HA 0.149 4.620 4.470 0.002 0.000 0.283 137 S C 0.128 174.939 174.600 0.352 0.000 1.320 137 S CA -0.237 58.095 58.200 0.219 0.000 1.058 137 S CB -0.053 63.230 63.200 0.138 0.000 0.882 137 S HN 0.696 nan 8.310 nan 0.000 0.498 138 H N -0.355 118.807 119.070 0.154 0.000 2.981 138 H HA 0.812 5.369 4.556 0.002 0.000 0.327 138 H C -0.094 175.250 175.328 0.027 0.000 1.342 138 H CA -0.763 55.361 56.048 0.127 0.000 1.123 138 H CB 1.118 30.899 29.762 0.033 0.000 1.851 138 H HN 0.791 nan 8.280 nan 0.000 0.531 139 G N -0.381 108.335 108.800 -0.140 0.000 2.393 139 G HA2 0.366 4.327 3.960 0.002 0.000 0.264 139 G HA3 0.366 4.327 3.960 0.002 0.000 0.264 139 G C -2.381 172.158 174.900 -0.601 0.000 1.221 139 G CA -0.877 44.066 45.100 -0.262 0.000 0.912 139 G HN 0.491 nan 8.290 nan 0.000 0.483 140 Y N -0.131 120.113 120.300 -0.094 0.000 2.346 140 Y HA 0.648 5.199 4.550 0.002 0.000 0.332 140 Y C -0.087 175.711 175.900 -0.170 0.000 0.985 140 Y CA -0.728 57.308 58.100 -0.106 0.000 1.112 140 Y CB 2.249 40.677 38.460 -0.053 0.000 1.170 140 Y HN 0.323 nan 8.280 nan 0.000 0.447 141 L N 4.192 125.342 121.223 -0.122 0.000 2.294 141 L HA 0.388 4.729 4.340 0.002 0.000 0.283 141 L C -0.521 176.293 176.870 -0.092 0.000 1.015 141 L CA -0.624 54.108 54.840 -0.180 0.000 0.831 141 L CB 1.179 43.025 42.059 -0.354 0.000 1.217 141 L HN 0.750 nan 8.230 nan 0.000 0.420 142 D N 3.284 123.646 120.400 -0.064 0.000 2.772 142 D HA -0.200 4.441 4.640 0.002 0.000 0.233 142 D C 1.204 177.501 176.300 -0.005 0.000 1.143 142 D CA 1.459 55.437 54.000 -0.037 0.000 0.700 142 D CB -0.754 40.022 40.800 -0.041 0.000 1.076 142 D HN 1.111 nan 8.370 nan 0.000 0.430 143 G N -0.844 107.974 108.800 0.030 0.000 2.179 143 G HA2 -0.347 3.614 3.960 0.002 0.000 0.260 143 G HA3 -0.347 3.614 3.960 0.002 0.000 0.260 143 G C 0.425 175.417 174.900 0.154 0.000 0.977 143 G CA 0.324 45.466 45.100 0.070 0.000 0.641 143 G HN 0.543 nan 8.290 nan 0.000 0.533 144 I N 3.303 123.928 120.570 0.091 0.000 2.371 144 I HA 0.294 4.465 4.170 0.002 0.000 0.290 144 I C -1.714 174.409 176.117 0.009 0.000 1.028 144 I CA -2.284 59.049 61.300 0.055 0.000 1.345 144 I CB 1.389 39.372 38.000 -0.028 0.000 1.407 144 I HN -0.084 nan 8.210 nan 0.000 0.501 145 P HA 0.139 nan 4.420 nan 0.000 0.281 145 P C -0.721 176.444 177.300 -0.226 0.000 1.286 145 P CA 0.003 62.912 63.100 -0.318 0.000 0.772 145 P CB 1.009 32.628 31.700 -0.136 0.000 0.862 146 V N 1.031 120.795 119.914 -0.250 0.000 3.141 146 V HA 0.933 5.054 4.120 0.002 0.000 0.312 146 V C -0.472 175.724 176.094 0.170 0.000 1.157 146 V CA -1.182 61.099 62.300 -0.033 0.000 1.041 146 V CB 1.965 33.745 31.823 -0.071 0.000 1.071 146 V HN 0.644 nan 8.190 nan 0.000 0.441 147 S N 0.386 116.311 115.700 0.375 0.000 2.536 147 S HA 0.455 4.926 4.470 0.002 0.000 0.271 147 S C -1.102 173.760 174.600 0.437 0.000 1.134 147 S CA -0.534 57.931 58.200 0.441 0.000 0.897 147 S CB 1.756 65.095 63.200 0.231 0.000 1.094 147 S HN 1.295 nan 8.310 nan 0.000 0.473 148 W N 4.467 125.766 121.300 -0.002 0.000 2.585 148 W HA 0.283 4.944 4.660 0.002 0.000 0.337 148 W C -1.343 175.071 176.519 -0.174 0.000 1.226 148 W CA -0.411 56.715 57.345 -0.365 0.000 1.463 148 W CB 0.190 29.340 29.460 -0.518 0.000 1.458 148 W HN 0.813 nan 8.180 nan 0.000 0.458 149 Y N 5.455 125.351 120.300 -0.672 0.000 2.313 149 Y HA 0.538 5.089 4.550 0.002 0.000 0.332 149 Y C 0.243 175.591 175.900 -0.920 0.000 1.071 149 Y CA 0.093 57.819 58.100 -0.624 0.000 1.169 149 Y CB 1.041 39.184 38.460 -0.528 0.000 1.192 149 Y HN 0.360 nan 8.280 nan 0.000 0.487 150 G N 4.271 112.443 108.800 -1.048 0.000 2.600 150 G HA2 0.325 4.286 3.960 0.002 0.000 0.303 150 G HA3 0.325 4.286 3.960 0.002 0.000 0.303 150 G C -1.299 173.194 174.900 -0.677 0.000 1.253 150 G CA -1.004 43.754 45.100 -0.570 0.000 0.974 150 G HN 0.661 nan 8.290 nan 0.000 0.483 151 E N 0.063 120.218 120.200 -0.075 0.000 2.481 151 E HA 0.020 4.371 4.350 0.002 0.000 0.263 151 E C 0.316 176.763 176.600 -0.256 0.000 0.992 151 E CA 0.508 56.872 56.400 -0.059 0.000 0.938 151 E CB 0.497 30.241 29.700 0.072 0.000 0.933 151 E HN 0.562 nan 8.360 nan 0.000 0.453 152 R N 1.775 122.078 120.500 -0.329 0.000 4.000 152 R HA -0.262 4.079 4.340 0.002 0.000 0.348 152 R C -0.112 175.947 176.300 -0.401 0.000 1.204 152 R CA 0.887 56.617 56.100 -0.618 0.000 0.987 152 R CB -1.405 27.818 30.300 -1.796 0.000 1.446 152 R HN 0.852 nan 8.270 nan 0.000 0.555 153 D N -1.986 118.168 120.400 -0.411 0.000 2.746 153 D HA -0.179 4.462 4.640 0.002 0.000 0.236 153 D C -0.696 175.633 176.300 0.049 0.000 1.129 153 D CA 1.396 55.257 54.000 -0.233 0.000 0.691 153 D CB -0.734 40.178 40.800 0.186 0.000 1.077 153 D HN 0.502 nan 8.370 nan 0.000 0.432 154 W N -0.042 121.097 121.300 -0.268 0.000 2.616 154 W HA 0.716 5.378 4.660 0.002 0.000 0.419 154 W C 1.577 178.023 176.519 -0.123 0.000 0.835 154 W CA -0.232 56.974 57.345 -0.231 0.000 2.483 154 W CB -0.737 28.451 29.460 -0.452 0.000 1.289 154 W HN 0.263 nan 8.180 nan 0.000 0.755 155 A N 0.630 123.481 122.820 0.052 0.000 2.070 155 A HA -0.162 4.159 4.320 0.002 0.000 0.220 155 A C 1.606 179.238 177.584 0.080 0.000 1.159 155 A CA 1.521 53.584 52.037 0.043 0.000 0.656 155 A CB -0.049 18.933 19.000 -0.029 0.000 0.800 155 A HN 0.136 nan 8.150 nan 0.000 0.453 156 N N -0.646 118.082 118.700 0.047 0.000 2.234 156 N HA 0.172 4.914 4.740 0.002 0.000 0.227 156 N C -0.259 175.224 175.510 -0.044 0.000 1.151 156 N CA -0.364 52.696 53.050 0.017 0.000 0.865 156 N CB 0.189 38.685 38.487 0.015 0.000 1.066 156 N HN 0.389 nan 8.380 nan 0.000 0.515 157 L N 0.671 121.845 121.223 -0.081 0.000 2.559 157 L HA 0.200 4.541 4.340 0.002 0.000 0.282 157 L C 1.387 178.175 176.870 -0.136 0.000 1.232 157 L CA 1.231 55.938 54.840 -0.223 0.000 0.885 157 L CB -0.048 41.797 42.059 -0.356 0.000 1.131 157 L HN 0.475 nan 8.230 nan 0.000 0.498 158 G N 2.665 111.370 108.800 -0.157 0.000 2.245 158 G HA2 -0.302 3.660 3.960 0.002 0.000 0.264 158 G HA3 -0.302 3.660 3.960 0.002 0.000 0.264 158 G C 0.542 175.414 174.900 -0.046 0.000 0.985 158 G CA 0.524 45.571 45.100 -0.088 0.000 0.625 158 G HN 0.648 nan 8.290 nan 0.000 0.536 159 K N 1.529 121.904 120.400 -0.042 0.000 2.218 159 K HA 0.497 4.818 4.320 0.002 0.000 0.276 159 K C 1.119 177.709 176.600 -0.016 0.000 1.022 159 K CA 0.271 56.547 56.287 -0.017 0.000 0.946 159 K CB 1.071 33.562 32.500 -0.014 0.000 1.000 159 K HN 0.462 nan 8.250 nan 0.000 0.468 160 S N 0.817 116.523 115.700 0.009 0.000 2.600 160 S HA -0.061 4.411 4.470 0.002 0.000 0.265 160 S C 1.252 175.861 174.600 0.016 0.000 1.325 160 S CA -0.423 57.790 58.200 0.021 0.000 1.002 160 S CB 1.277 64.509 63.200 0.053 0.000 0.921 160 S HN 0.769 nan 8.310 nan 0.000 0.554 161 Q N 0.021 119.829 119.800 0.013 0.000 2.096 161 Q HA -0.263 4.078 4.340 0.002 0.000 0.204 161 Q C 1.990 177.990 176.000 -0.001 0.000 0.982 161 Q CA 2.181 57.978 55.803 -0.011 0.000 0.850 161 Q CB -0.438 28.284 28.738 -0.028 0.000 0.901 161 Q HN 0.989 nan 8.270 nan 0.000 0.422 162 H N 0.129 119.176 119.070 -0.039 0.000 2.290 162 H HA -0.135 4.422 4.556 0.002 0.000 0.298 162 H C 1.678 176.975 175.328 -0.051 0.000 1.087 162 H CA 2.366 58.390 56.048 -0.039 0.000 1.291 162 H CB 0.060 29.808 29.762 -0.023 0.000 1.369 162 H HN 0.380 nan 8.280 nan 0.000 0.492 163 E N -0.061 120.123 120.200 -0.026 0.000 2.077 163 E HA -0.186 4.165 4.350 0.002 0.000 0.193 163 E C 2.443 178.966 176.600 -0.129 0.000 0.989 163 E CA 0.843 57.196 56.400 -0.079 0.000 0.800 163 E CB -0.228 29.485 29.700 0.020 0.000 0.746 163 E HN 0.625 nan 8.360 nan 0.000 0.452 164 A N 1.379 124.149 122.820 -0.083 0.000 1.883 164 A HA -0.184 4.137 4.320 0.002 0.000 0.217 164 A C 2.205 179.721 177.584 -0.113 0.000 1.186 164 A CA 1.229 53.223 52.037 -0.071 0.000 0.624 164 A CB -0.673 18.302 19.000 -0.042 0.000 0.822 164 A HN 0.146 nan 8.150 nan 0.000 0.444 165 L N -1.140 119.992 121.223 -0.152 0.000 2.217 165 L HA -0.120 4.222 4.340 0.002 0.000 0.211 165 L C 3.026 179.731 176.870 -0.275 0.000 1.107 165 L CA 0.903 55.639 54.840 -0.175 0.000 0.783 165 L CB -0.770 41.199 42.059 -0.151 0.000 0.919 165 L HN 0.462 nan 8.230 nan 0.000 0.442 166 A N 0.178 122.761 122.820 -0.395 0.000 1.873 166 A HA -0.262 4.060 4.320 0.002 0.000 0.215 166 A C 2.163 179.341 177.584 -0.675 0.000 1.186 166 A CA 1.851 53.538 52.037 -0.584 0.000 0.616 166 A CB -0.614 18.052 19.000 -0.556 0.000 0.823 166 A HN 0.463 nan 8.150 nan 0.000 0.442 167 D N -0.347 119.839 120.400 -0.356 0.000 2.123 167 D HA -0.237 4.405 4.640 0.002 0.000 0.196 167 D C 1.864 178.075 176.300 -0.149 0.000 0.992 167 D CA 1.708 55.589 54.000 -0.199 0.000 0.833 167 D CB -0.197 40.550 40.800 -0.087 0.000 0.954 167 D HN 0.672 nan 8.370 nan 0.000 0.455 168 E N 0.204 120.324 120.200 -0.132 0.000 2.031 168 E HA -0.207 4.145 4.350 0.002 0.000 0.193 168 E C 2.446 179.016 176.600 -0.049 0.000 0.994 168 E CA 0.800 57.162 56.400 -0.063 0.000 0.800 168 E CB 0.057 29.709 29.700 -0.079 0.000 0.752 168 E HN 0.226 nan 8.360 nan 0.000 0.447 169 R N -0.618 119.812 120.500 -0.117 0.000 2.083 169 R HA -0.151 4.190 4.340 0.002 0.000 0.237 169 R C 2.406 178.761 176.300 0.091 0.000 1.137 169 R CA 1.890 57.962 56.100 -0.047 0.000 0.951 169 R CB -0.635 29.605 30.300 -0.100 0.000 0.851 169 R HN 0.514 nan 8.270 nan 0.000 0.434 170 H N -0.174 118.889 119.070 -0.012 0.000 2.293 170 H HA -0.061 4.496 4.556 0.002 0.000 0.300 170 H C 2.446 177.792 175.328 0.030 0.000 1.082 170 H CA 1.069 57.124 56.048 0.011 0.000 1.308 170 H CB 0.033 29.779 29.762 -0.025 0.000 1.375 170 H HN 0.130 nan 8.280 nan 0.000 0.495 171 R N 0.560 121.127 120.500 0.112 0.000 2.081 171 R HA -0.113 4.228 4.340 0.002 0.000 0.235 171 R C 2.497 178.906 176.300 0.182 0.000 1.131 171 R CA 1.077 57.206 56.100 0.049 0.000 0.960 171 R CB -0.239 29.985 30.300 -0.126 0.000 0.856 171 R HN 0.282 nan 8.270 nan 0.000 0.436 172 L N -0.796 120.530 121.223 0.171 0.000 2.017 172 L HA -0.230 4.111 4.340 0.002 0.000 0.208 172 L C 2.578 179.478 176.870 0.050 0.000 1.073 172 L CA 1.642 56.534 54.840 0.087 0.000 0.745 172 L CB -0.600 41.482 42.059 0.039 0.000 0.894 172 L HN 0.297 nan 8.230 nan 0.000 0.432 173 H N 0.177 119.253 119.070 0.010 0.000 2.353 173 H HA -0.135 4.422 4.556 0.002 0.000 0.300 173 H C 2.107 177.426 175.328 -0.015 0.000 1.090 173 H CA 1.587 57.629 56.048 -0.010 0.000 1.327 173 H CB 0.031 29.800 29.762 0.012 0.000 1.383 173 H HN 0.273 nan 8.280 nan 0.000 0.508 174 A N 0.570 123.363 122.820 -0.045 0.000 2.019 174 A HA -0.045 4.276 4.320 0.002 0.000 0.219 174 A C 2.503 180.032 177.584 -0.092 0.000 1.164 174 A CA 1.464 53.447 52.037 -0.090 0.000 0.644 174 A CB -1.123 17.876 19.000 -0.001 0.000 0.805 174 A HN 0.634 nan 8.150 nan 0.000 0.449 175 A N -0.947 121.837 122.820 -0.060 0.000 2.066 175 A HA 0.249 4.570 4.320 0.002 0.000 0.218 175 A C 1.016 178.513 177.584 -0.145 0.000 1.157 175 A CA 0.349 52.351 52.037 -0.059 0.000 0.670 175 A CB -0.462 18.480 19.000 -0.097 0.000 0.804 175 A HN 0.570 nan 8.150 nan 0.000 0.453 176 L N 0.890 121.966 121.223 -0.244 0.000 2.584 176 L HA 0.084 4.426 4.340 0.002 0.000 0.272 176 L C 0.406 177.088 176.870 -0.313 0.000 1.195 176 L CA 1.020 55.633 54.840 -0.379 0.000 0.920 176 L CB -0.874 40.889 42.059 -0.494 0.000 1.173 176 L HN 0.562 nan 8.230 nan 0.000 0.489 177 H N 2.405 121.432 119.070 -0.071 0.000 3.109 177 H HA -0.141 4.416 4.556 0.002 0.000 0.245 177 H C -0.276 175.032 175.328 -0.033 0.000 1.187 177 H CA 0.981 57.001 56.048 -0.048 0.000 1.136 177 H CB -1.213 28.520 29.762 -0.049 0.000 1.243 177 H HN 0.605 nan 8.280 nan 0.000 0.328 178 K N 0.813 121.240 120.400 0.046 0.000 2.267 178 K HA 0.467 4.788 4.320 0.002 0.000 0.246 178 K C 0.335 176.967 176.600 0.052 0.000 0.954 178 K CA -0.666 55.650 56.287 0.048 0.000 0.824 178 K CB 1.770 34.292 32.500 0.037 0.000 1.167 178 K HN -0.099 nan 8.250 nan 0.000 0.431 179 T N 1.699 116.295 114.554 0.070 0.000 2.814 179 T HA 0.257 4.608 4.350 0.002 0.000 0.297 179 T C 0.149 174.926 174.700 0.129 0.000 0.956 179 T CA -0.556 61.594 62.100 0.085 0.000 1.123 179 T CB 0.328 69.246 68.868 0.082 0.000 0.902 179 T HN 0.430 nan 8.240 nan 0.000 0.528 180 V N 1.736 121.735 119.914 0.141 0.000 3.001 180 V HA 0.723 4.844 4.120 0.002 0.000 0.314 180 V C -1.408 174.866 176.094 0.300 0.000 1.099 180 V CA -1.335 61.108 62.300 0.238 0.000 0.989 180 V CB 1.844 33.751 31.823 0.140 0.000 1.040 180 V HN 0.687 nan 8.190 nan 0.000 0.434 181 Y N 3.531 123.986 120.300 0.259 0.000 2.331 181 Y HA 0.786 5.338 4.550 0.003 0.000 0.338 181 Y C -0.653 175.398 175.900 0.252 0.000 0.976 181 Y CA -1.842 56.384 58.100 0.210 0.000 1.137 181 Y CB 1.270 39.849 38.460 0.198 0.000 1.172 181 Y HN 0.708 nan 8.280 nan 0.000 0.478 182 I N 6.379 126.823 120.570 -0.210 0.000 2.389 182 I HA 0.747 4.918 4.170 0.002 0.000 0.288 182 I C -0.575 175.278 176.117 -0.441 0.000 0.999 182 I CA -0.691 60.459 61.300 -0.251 0.000 1.129 182 I CB 1.292 39.236 38.000 -0.093 0.000 1.288 182 I HN 0.769 nan 8.210 nan 0.000 0.444 183 A N 8.467 131.008 122.820 -0.465 0.000 2.539 183 A HA 0.932 5.254 4.320 0.002 0.000 0.296 183 A C -2.932 174.543 177.584 -0.182 0.000 1.073 183 A CA -1.419 50.422 52.037 -0.327 0.000 0.700 183 A CB 2.154 20.905 19.000 -0.414 0.000 1.296 183 A HN 0.386 nan 8.150 nan 0.000 0.405 184 P HA 0.536 nan 4.420 nan 0.000 0.281 184 P C -0.933 176.311 177.300 -0.094 0.000 1.264 184 P CA -0.418 62.624 63.100 -0.096 0.000 0.824 184 P CB 0.975 32.644 31.700 -0.053 0.000 1.092 185 L N 0.885 122.032 121.223 -0.126 0.000 2.312 185 L HA 0.499 4.840 4.340 0.002 0.000 0.281 185 L C 1.433 178.277 176.870 -0.043 0.000 1.070 185 L CA -0.070 54.707 54.840 -0.106 0.000 0.805 185 L CB 1.004 42.935 42.059 -0.213 0.000 1.174 185 L HN 0.573 nan 8.230 nan 0.000 0.434 186 G N 2.262 111.062 108.800 0.000 0.000 3.345 186 G HA2 0.248 4.209 3.960 0.002 0.000 0.202 186 G HA3 0.248 4.209 3.960 0.002 0.000 0.202 186 G C -0.505 174.398 174.900 0.005 0.000 1.740 186 G CA -0.509 44.596 45.100 0.007 0.000 0.806 186 G HN 0.436 nan 8.290 nan 0.000 0.718 187 K N 0.995 121.408 120.400 0.021 0.000 2.451 187 K HA 0.241 4.562 4.320 0.002 0.000 0.280 187 K C -0.092 176.553 176.600 0.075 0.000 1.020 187 K CA 0.049 56.334 56.287 -0.002 0.000 1.008 187 K CB 0.061 32.602 32.500 0.068 0.000 0.917 187 K HN 0.509 nan 8.250 nan 0.000 0.478 188 H N 3.045 122.144 119.070 0.048 0.000 2.655 188 H HA -0.182 4.375 4.556 0.001 0.000 0.313 188 H C -0.343 175.037 175.328 0.086 0.000 1.141 188 H CA 0.679 56.764 56.048 0.062 0.000 1.138 188 H CB -0.800 28.991 29.762 0.049 0.000 1.446 188 H HN 0.675 nan 8.280 nan 0.000 0.415 189 K N -1.715 118.761 120.400 0.127 0.000 3.035 189 K HA -0.172 4.149 4.320 0.002 0.000 0.262 189 K C 0.203 176.913 176.600 0.184 0.000 1.024 189 K CA 0.691 57.057 56.287 0.131 0.000 0.748 189 K CB -1.323 31.310 32.500 0.222 0.000 1.247 189 K HN 0.520 nan 8.250 nan 0.000 0.482 190 L N 0.208 121.525 121.223 0.156 0.000 2.334 190 L HA 0.405 4.746 4.340 0.002 0.000 0.273 190 L C -1.985 174.973 176.870 0.147 0.000 1.013 190 L CA -2.416 52.538 54.840 0.191 0.000 0.816 190 L CB 1.534 43.682 42.059 0.148 0.000 1.278 190 L HN -0.213 nan 8.230 nan 0.000 0.431 191 P HA -0.057 nan 4.420 nan 0.000 0.264 191 P C -1.121 176.273 177.300 0.158 0.000 1.179 191 P CA 0.360 63.565 63.100 0.175 0.000 0.763 191 P CB 0.365 32.264 31.700 0.332 0.000 0.806 192 E N 2.392 122.666 120.200 0.124 0.000 2.317 192 E HA 0.442 4.793 4.350 0.002 0.000 0.270 192 E C 0.355 177.022 176.600 0.113 0.000 0.899 192 E CA -0.346 56.120 56.400 0.108 0.000 0.814 192 E CB 0.456 30.194 29.700 0.064 0.000 1.296 192 E HN 0.617 nan 8.360 nan 0.000 0.404 193 G N 3.187 112.074 108.800 0.146 0.000 2.556 193 G HA2 -0.003 3.959 3.960 0.002 0.000 0.283 193 G HA3 -0.003 3.959 3.960 0.002 0.000 0.283 193 G C 0.696 175.721 174.900 0.209 0.000 1.177 193 G CA 0.128 45.313 45.100 0.142 0.000 0.978 193 G HN 1.798 nan 8.290 nan 0.000 0.554 194 G N -0.872 108.004 108.800 0.127 0.000 2.482 194 G HA2 0.528 4.489 3.960 0.002 0.000 0.214 194 G HA3 0.528 4.489 3.960 0.002 0.000 0.214 194 G C -0.263 174.723 174.900 0.142 0.000 1.271 194 G CA 1.156 46.311 45.100 0.091 0.000 0.944 194 G HN 2.688 nan 8.290 nan 0.000 0.568 195 E N -2.500 117.795 120.200 0.158 0.000 2.423 195 E HA 0.648 4.999 4.350 0.002 0.000 0.280 195 E C -1.481 175.260 176.600 0.234 0.000 1.030 195 E CA -1.149 55.351 56.400 0.166 0.000 0.812 195 E CB 1.966 31.714 29.700 0.081 0.000 1.313 195 E HN 1.030 nan 8.360 nan 0.000 0.456 196 V N 1.209 121.234 119.914 0.185 0.000 2.540 196 V HA 0.707 4.828 4.120 0.002 0.000 0.302 196 V C -0.372 175.785 176.094 0.104 0.000 1.035 196 V CA -0.616 61.792 62.300 0.181 0.000 0.873 196 V CB 1.236 33.150 31.823 0.151 0.000 0.992 196 V HN 0.801 nan 8.190 nan 0.000 0.428 197 R N 2.977 123.530 120.500 0.088 0.000 2.692 197 R HA 0.659 5.000 4.340 0.002 0.000 0.269 197 R C -1.123 175.202 176.300 0.042 0.000 1.030 197 R CA -1.101 55.029 56.100 0.051 0.000 0.882 197 R CB 2.213 32.529 30.300 0.026 0.000 1.250 197 R HN 0.527 nan 8.270 nan 0.000 0.465 198 R N 1.955 122.476 120.500 0.035 0.000 2.230 198 R HA 0.253 4.594 4.340 0.002 0.000 0.337 198 R C -0.498 175.813 176.300 0.019 0.000 1.063 198 R CA -0.498 55.624 56.100 0.036 0.000 0.935 198 R CB 1.101 31.429 30.300 0.046 0.000 1.121 198 R HN 0.472 nan 8.270 nan 0.000 0.486 199 V N 4.835 124.740 119.914 -0.015 0.000 2.720 199 V HA -0.092 4.030 4.120 0.002 0.000 0.307 199 V C 0.879 176.941 176.094 -0.053 0.000 1.071 199 V CA 0.601 62.863 62.300 -0.064 0.000 1.199 199 V CB 1.313 33.057 31.823 -0.132 0.000 0.900 199 V HN 0.828 nan 8.190 nan 0.000 0.494 200 Q N 2.626 122.395 119.800 -0.052 0.000 2.189 200 Q HA 0.308 4.649 4.340 0.002 0.000 0.223 200 Q C 0.274 176.225 176.000 -0.083 0.000 0.828 200 Q CA 0.193 55.983 55.803 -0.023 0.000 0.967 200 Q CB 1.033 29.789 28.738 0.031 0.000 1.139 200 Q HN 0.715 nan 8.270 nan 0.000 0.497 201 K N 0.270 120.604 120.400 -0.110 0.000 2.557 201 K HA 0.430 4.751 4.320 0.002 0.000 0.257 201 K C -1.698 174.839 176.600 -0.106 0.000 0.933 201 K CA -0.313 55.915 56.287 -0.099 0.000 0.820 201 K CB 2.274 34.740 32.500 -0.056 0.000 1.330 201 K HN -0.188 nan 8.250 nan 0.000 0.432 202 V N 3.463 123.318 119.914 -0.098 0.000 2.656 202 V HA 0.493 4.614 4.120 0.002 0.000 0.307 202 V C -0.946 175.128 176.094 -0.034 0.000 1.051 202 V CA -0.735 61.516 62.300 -0.081 0.000 0.893 202 V CB 2.010 33.772 31.823 -0.102 0.000 0.999 202 V HN 0.779 nan 8.190 nan 0.000 0.426 203 Q N 1.246 121.052 119.800 0.010 0.000 2.379 203 Q HA 0.593 4.934 4.340 0.002 0.000 0.278 203 Q C -0.616 175.441 176.000 0.096 0.000 1.068 203 Q CA -0.826 54.994 55.803 0.029 0.000 0.816 203 Q CB 2.800 31.541 28.738 0.004 0.000 1.387 203 Q HN 0.896 nan 8.270 nan 0.000 0.413 204 T N -2.716 111.856 114.554 0.029 0.000 2.918 204 T HA 0.192 4.543 4.350 0.002 0.000 0.283 204 T C 0.860 175.596 174.700 0.060 0.000 1.001 204 T CA -0.653 61.451 62.100 0.006 0.000 1.041 204 T CB 1.507 70.315 68.868 -0.099 0.000 1.028 204 T HN 0.782 nan 8.240 nan 0.000 0.511 205 E N 0.260 120.527 120.200 0.112 0.000 2.160 205 E HA -0.265 4.087 4.350 0.002 0.000 0.195 205 E C 2.043 178.536 176.600 -0.179 0.000 0.991 205 E CA 1.206 57.762 56.400 0.261 0.000 0.810 205 E CB -0.039 29.952 29.700 0.484 0.000 0.742 205 E HN 0.839 nan 8.360 nan 0.000 0.466 206 Q N 0.438 119.845 119.800 -0.655 0.000 2.061 206 Q HA -0.244 4.097 4.340 0.002 0.000 0.204 206 Q C 1.841 177.648 176.000 -0.323 0.000 0.984 206 Q CA 1.900 57.169 55.803 -0.892 0.000 0.846 206 Q CB 0.039 28.287 28.738 -0.817 0.000 0.902 206 Q HN 0.356 nan 8.270 nan 0.000 0.421 207 E N -0.562 119.508 120.200 -0.216 0.000 2.058 207 E HA -0.186 4.165 4.350 0.002 0.000 0.194 207 E C 2.081 178.597 176.600 -0.141 0.000 0.997 207 E CA 1.568 57.885 56.400 -0.138 0.000 0.801 207 E CB 0.009 29.645 29.700 -0.107 0.000 0.746 207 E HN 0.212 nan 8.360 nan 0.000 0.450 208 V N 1.330 121.138 119.914 -0.176 0.000 2.343 208 V HA -0.282 3.839 4.120 0.002 0.000 0.247 208 V C 2.282 178.297 176.094 -0.132 0.000 1.051 208 V CA 1.814 63.975 62.300 -0.231 0.000 1.036 208 V CB -0.713 30.828 31.823 -0.469 0.000 0.654 208 V HN 0.328 nan 8.190 nan 0.000 0.451 209 A N -0.019 122.771 122.820 -0.051 0.000 1.858 209 A HA -0.234 4.087 4.320 0.002 0.000 0.216 209 A C 2.161 179.731 177.584 -0.024 0.000 1.190 209 A CA 1.831 53.882 52.037 0.023 0.000 0.617 209 A CB -0.500 18.618 19.000 0.197 0.000 0.827 209 A HN 0.626 nan 8.150 nan 0.000 0.443 210 E N -0.121 120.057 120.200 -0.037 0.000 2.153 210 E HA -0.097 4.254 4.350 0.002 0.000 0.194 210 E C 2.087 178.649 176.600 -0.064 0.000 0.988 210 E CA 0.840 57.215 56.400 -0.042 0.000 0.811 210 E CB -0.284 29.392 29.700 -0.039 0.000 0.746 210 E HN 0.618 nan 8.360 nan 0.000 0.466 211 A N 1.232 124.001 122.820 -0.084 0.000 2.119 211 A HA 0.097 4.418 4.320 0.002 0.000 0.217 211 A C 2.188 179.711 177.584 -0.100 0.000 1.153 211 A CA 1.152 53.134 52.037 -0.092 0.000 0.692 211 A CB -0.110 18.824 19.000 -0.110 0.000 0.799 211 A HN 0.240 nan 8.150 nan 0.000 0.458 212 A N -1.265 121.489 122.820 -0.109 0.000 2.308 212 A HA 0.501 4.822 4.320 0.002 0.000 0.217 212 A C 1.330 178.848 177.584 -0.111 0.000 1.216 212 A CA 0.981 52.942 52.037 -0.127 0.000 0.864 212 A CB -0.959 17.941 19.000 -0.166 0.000 0.902 212 A HN 1.999 nan 8.150 nan 0.000 0.499 216 Y N 1.075 121.453 120.300 0.131 0.000 2.425 216 Y HA 0.686 5.237 4.550 0.002 0.000 0.344 216 Y C -1.722 174.380 175.900 0.337 0.000 0.969 216 Y CA -1.041 57.194 58.100 0.225 0.000 1.052 216 Y CB 1.541 40.087 38.460 0.143 0.000 1.215 216 Y HN 0.523 nan 8.280 nan 0.000 0.451 217 F N 6.338 125.991 119.950 -0.495 0.000 2.585 217 F HA 0.558 5.086 4.527 0.002 0.000 0.319 217 F C -1.428 173.899 175.800 -0.789 0.000 1.165 217 F CA -0.777 56.887 58.000 -0.560 0.000 0.949 217 F CB 1.072 39.627 39.000 -0.741 0.000 1.218 217 F HN 0.523 nan 8.300 nan 0.000 0.453 218 R N 6.084 125.854 120.500 -1.217 0.000 2.346 218 R HA 0.718 5.060 4.340 0.002 0.000 0.311 218 R C -1.727 174.120 176.300 -0.754 0.000 0.983 218 R CA -0.352 55.264 56.100 -0.805 0.000 0.880 218 R CB 0.700 30.762 30.300 -0.398 0.000 1.100 218 R HN 0.685 nan 8.270 nan 0.000 0.453 219 I N 3.953 124.228 120.570 -0.491 0.000 2.493 219 I HA 0.346 4.517 4.170 0.002 0.000 0.279 219 I C -0.286 175.676 176.117 -0.259 0.000 1.045 219 I CA -0.958 60.120 61.300 -0.371 0.000 1.106 219 I CB 2.087 39.832 38.000 -0.425 0.000 1.216 219 I HN 0.774 nan 8.210 nan 0.000 0.459 220 A N 5.675 128.389 122.820 -0.176 0.000 2.899 220 A HA 0.605 4.926 4.320 0.002 0.000 0.287 220 A C 0.598 178.117 177.584 -0.108 0.000 1.715 220 A CA -0.129 51.840 52.037 -0.113 0.000 1.393 220 A CB -0.444 18.509 19.000 -0.078 0.000 1.070 220 A HN 0.723 nan 8.150 nan 0.000 0.587 221 A N 2.618 125.365 122.820 -0.122 0.000 2.290 221 A HA 0.620 4.941 4.320 0.002 0.000 0.310 221 A C 0.650 178.169 177.584 -0.109 0.000 1.202 221 A CA -0.334 51.640 52.037 -0.106 0.000 0.837 221 A CB 0.163 19.125 19.000 -0.064 0.000 1.139 221 A HN 0.586 nan 8.150 nan 0.000 0.509 222 T N 2.148 116.623 114.554 -0.130 0.000 2.916 222 T HA 0.118 4.469 4.350 0.002 0.000 0.303 222 T C 0.173 174.824 174.700 -0.082 0.000 1.025 222 T CA 0.254 62.270 62.100 -0.140 0.000 1.142 222 T CB 0.269 68.970 68.868 -0.278 0.000 0.947 222 T HN 0.699 nan 8.240 nan 0.000 0.544 223 D N 1.475 121.858 120.400 -0.028 0.000 2.455 223 D HA -0.016 4.625 4.640 0.002 0.000 0.241 223 D C 1.032 177.300 176.300 -0.053 0.000 1.138 223 D CA 0.437 54.333 54.000 -0.174 0.000 0.877 223 D CB 0.249 40.863 40.800 -0.309 0.000 1.187 223 D HN 0.744 nan 8.370 nan 0.000 0.451 224 H N -0.792 118.340 119.070 0.103 0.000 3.882 224 H HA -0.187 4.370 4.556 0.002 0.000 0.165 224 H C 0.335 175.672 175.328 0.015 0.000 0.896 224 H CA 1.172 57.248 56.048 0.046 0.000 1.243 224 H CB -2.222 27.649 29.762 0.182 0.000 0.958 224 H HN 0.312 nan 8.280 nan 0.000 0.400 225 V N -4.042 115.934 119.914 0.102 0.000 3.126 225 V HA 0.522 4.643 4.120 0.002 0.000 0.314 225 V C 0.395 176.548 176.094 0.097 0.000 1.138 225 V CA -1.062 61.301 62.300 0.105 0.000 1.034 225 V CB 3.007 34.817 31.823 -0.021 0.000 1.075 225 V HN 0.339 nan 8.190 nan 0.000 0.442 226 W N 2.376 123.679 121.300 0.006 0.000 2.251 226 W HA 0.373 5.034 4.660 0.002 0.000 0.327 226 W C -2.554 173.908 176.519 -0.095 0.000 1.361 226 W CA -1.395 55.902 57.345 -0.079 0.000 1.234 226 W CB 0.943 30.372 29.460 -0.051 0.000 1.212 226 W HN 0.491 nan 8.180 nan 0.000 0.557 227 P HA -0.048 nan 4.420 nan 0.000 0.265 227 P C 0.023 177.020 177.300 -0.505 0.000 1.193 227 P CA 0.639 63.288 63.100 -0.751 0.000 0.765 227 P CB 0.549 31.670 31.700 -0.965 0.000 0.823 228 T N 1.651 116.109 114.554 -0.159 0.000 2.795 228 T HA 0.086 4.437 4.350 0.002 0.000 0.314 228 T C -1.760 173.027 174.700 0.144 0.000 1.069 228 T CA -1.139 60.978 62.100 0.028 0.000 1.071 228 T CB -0.202 68.677 68.868 0.018 0.000 0.988 228 T HN 0.191 nan 8.240 nan 0.000 0.543 229 P HA -0.029 nan 4.420 nan 0.000 0.218 229 P C 1.296 178.769 177.300 0.288 0.000 1.149 229 P CA 0.860 64.193 63.100 0.389 0.000 0.817 229 P CB 0.055 31.862 31.700 0.179 0.000 0.785 230 E N -0.543 119.754 120.200 0.162 0.000 2.051 230 E HA -0.169 4.182 4.350 0.002 0.000 0.192 230 E C 1.754 178.428 176.600 0.123 0.000 0.991 230 E CA 1.365 57.839 56.400 0.124 0.000 0.799 230 E CB -1.106 28.637 29.700 0.071 0.000 0.748 230 E HN 0.368 nan 8.360 nan 0.000 0.449 231 N N -0.027 118.725 118.700 0.087 0.000 2.069 231 N HA -0.146 4.595 4.740 0.002 0.000 0.191 231 N C 1.799 177.410 175.510 0.168 0.000 1.031 231 N CA 1.183 54.282 53.050 0.081 0.000 0.852 231 N CB -0.162 38.348 38.487 0.039 0.000 1.018 231 N HN 0.089 nan 8.380 nan 0.000 0.423 232 I N 0.837 121.480 120.570 0.122 0.000 2.252 232 I HA -0.199 3.972 4.170 0.002 0.000 0.245 232 I C 1.503 177.748 176.117 0.214 0.000 1.102 232 I CA 0.924 62.270 61.300 0.076 0.000 1.385 232 I CB -0.222 37.566 38.000 -0.354 0.000 1.064 232 I HN 0.082 nan 8.210 nan 0.000 0.414 233 D N 0.676 121.236 120.400 0.265 0.000 2.123 233 D HA -0.212 4.429 4.640 0.002 0.000 0.196 233 D C 2.201 178.632 176.300 0.219 0.000 0.992 233 D CA 1.121 55.271 54.000 0.250 0.000 0.833 233 D CB -0.264 40.673 40.800 0.230 0.000 0.954 233 D HN 0.208 nan 8.370 nan 0.000 0.455 234 R N -0.529 120.107 120.500 0.227 0.000 2.081 234 R HA -0.155 4.186 4.340 0.002 0.000 0.235 234 R C 2.258 178.761 176.300 0.339 0.000 1.131 234 R CA 0.922 57.178 56.100 0.260 0.000 0.960 234 R CB -0.466 29.963 30.300 0.215 0.000 0.856 234 R HN 0.168 nan 8.270 nan 0.000 0.436 235 F N 1.298 121.371 119.950 0.206 0.000 2.146 235 F HA -0.099 4.429 4.527 0.002 0.000 0.298 235 F C 1.737 177.681 175.800 0.241 0.000 1.096 235 F CA 1.352 59.489 58.000 0.227 0.000 1.275 235 F CB -0.244 38.877 39.000 0.202 0.000 1.008 235 F HN -0.027 nan 8.300 nan 0.000 0.480 236 L N -0.130 121.105 121.223 0.019 0.000 2.093 236 L HA -0.160 4.181 4.340 0.002 0.000 0.208 236 L C 2.797 179.631 176.870 -0.059 0.000 1.085 236 L CA 1.119 55.904 54.840 -0.092 0.000 0.755 236 L CB -1.400 40.684 42.059 0.041 0.000 0.904 236 L HN 0.240 nan 8.230 nan 0.000 0.435 237 A N 0.235 123.073 122.820 0.030 0.000 1.902 237 A HA -0.268 4.053 4.320 0.002 0.000 0.217 237 A C 2.211 179.765 177.584 -0.049 0.000 1.181 237 A CA 1.575 53.629 52.037 0.028 0.000 0.623 237 A CB -0.832 18.227 19.000 0.098 0.000 0.818 237 A HN 0.444 nan 8.150 nan 0.000 0.443 238 F N -1.041 118.746 119.950 -0.273 0.000 2.134 238 F HA -0.212 4.317 4.527 0.002 0.000 0.299 238 F C 2.132 177.614 175.800 -0.531 0.000 1.097 238 F CA 2.055 59.732 58.000 -0.540 0.000 1.264 238 F CB -0.437 37.930 39.000 -1.056 0.000 1.001 238 F HN 0.333 nan 8.300 nan 0.000 0.479 239 Y N 1.702 121.552 120.300 -0.749 0.000 2.165 239 Y HA -0.219 4.332 4.550 0.002 0.000 0.286 239 Y C 2.504 178.064 175.900 -0.567 0.000 1.155 239 Y CA 2.002 59.614 58.100 -0.813 0.000 1.164 239 Y CB -0.553 37.448 38.460 -0.765 0.000 0.978 239 Y HN 0.009 nan 8.280 nan 0.000 0.513 240 R N -0.840 119.433 120.500 -0.379 0.000 2.237 240 R HA -0.105 4.236 4.340 0.002 0.000 0.219 240 R C 2.090 178.181 176.300 -0.348 0.000 1.080 240 R CA 1.523 57.437 56.100 -0.309 0.000 0.995 240 R CB -0.489 29.736 30.300 -0.125 0.000 0.875 240 R HN 0.530 nan 8.270 nan 0.000 0.462 241 T N -1.825 112.474 114.554 -0.425 0.000 3.081 241 T HA 0.143 4.494 4.350 0.002 0.000 0.255 241 T C 0.904 175.353 174.700 -0.417 0.000 1.113 241 T CA -0.076 61.814 62.100 -0.349 0.000 1.082 241 T CB 0.023 68.715 68.868 -0.293 0.000 0.939 241 T HN -0.028 nan 8.240 nan 0.000 0.506 242 L N 3.460 124.302 121.223 -0.635 0.000 2.453 242 L HA 0.313 4.654 4.340 0.002 0.000 0.272 242 L C -1.560 175.104 176.870 -0.344 0.000 1.182 242 L CA -1.833 52.660 54.840 -0.577 0.000 0.858 242 L CB 0.010 41.594 42.059 -0.792 0.000 1.120 242 L HN 0.194 nan 8.230 nan 0.000 0.474 243 P HA 0.006 nan 4.420 nan 0.000 0.274 243 P C -0.025 177.218 177.300 -0.095 0.000 1.246 243 P CA -0.547 62.490 63.100 -0.106 0.000 0.795 243 P CB 0.835 32.516 31.700 -0.032 0.000 1.006 244 Q N 0.966 120.733 119.800 -0.055 0.000 2.135 244 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 244 Q C 0.723 176.758 176.000 0.059 0.000 0.981 244 Q CA 2.105 57.896 55.803 -0.020 0.000 0.856 244 Q CB -0.243 28.495 28.738 0.000 0.000 0.902 244 Q HN 0.490 nan 8.270 nan 0.000 0.425 245 D N -0.369 120.076 120.400 0.075 0.000 2.460 245 D HA 0.182 4.824 4.640 0.002 0.000 0.229 245 D C -0.432 175.954 176.300 0.143 0.000 1.170 245 D CA 0.112 54.188 54.000 0.127 0.000 0.827 245 D CB -0.067 40.779 40.800 0.076 0.000 0.973 245 D HN 0.312 nan 8.370 nan 0.000 0.496 246 A N 0.453 123.350 122.820 0.128 0.000 2.388 246 A HA 0.359 4.680 4.320 0.002 0.000 0.257 246 A C -0.548 177.194 177.584 0.263 0.000 1.095 246 A CA -0.666 51.480 52.037 0.182 0.000 0.791 246 A CB 0.460 19.491 19.000 0.052 0.000 1.029 246 A HN 0.453 nan 8.150 nan 0.000 0.489 247 W N 4.160 125.562 121.300 0.169 0.000 2.475 247 W HA 0.558 5.219 4.660 0.002 0.000 0.317 247 W C -1.985 174.658 176.519 0.206 0.000 1.046 247 W CA -0.904 56.547 57.345 0.177 0.000 1.215 247 W CB 1.277 30.806 29.460 0.115 0.000 1.335 247 W HN 0.524 nan 8.180 nan 0.000 0.471 248 L N 6.351 127.569 121.223 -0.008 0.000 2.276 248 L HA 0.152 4.493 4.340 0.002 0.000 0.286 248 L C -0.472 176.391 176.870 -0.012 0.000 1.024 248 L CA -0.811 54.006 54.840 -0.038 0.000 0.826 248 L CB 1.116 42.990 42.059 -0.308 0.000 1.211 248 L HN 0.390 nan 8.230 nan 0.000 0.422 249 H N 3.709 122.873 119.070 0.156 0.000 2.685 249 H HA 0.419 4.976 4.556 0.002 0.000 0.286 249 H C -0.912 174.501 175.328 0.143 0.000 1.102 249 H CA -0.419 55.799 56.048 0.284 0.000 1.254 249 H CB 0.330 30.336 29.762 0.405 0.000 1.397 249 H HN 0.237 nan 8.280 nan 0.000 0.473 250 F N 3.915 123.802 119.950 -0.105 0.000 2.389 250 F HA 0.309 4.837 4.527 0.002 0.000 0.337 250 F C 0.504 176.267 175.800 -0.061 0.000 1.112 250 F CA 0.001 57.955 58.000 -0.076 0.000 1.192 250 F CB 0.821 39.778 39.000 -0.071 0.000 1.185 250 F HN 0.760 nan 8.300 nan 0.000 0.552 251 H N -1.359 117.819 119.070 0.179 0.000 3.094 251 H HA 0.662 5.220 4.556 0.002 0.000 0.346 251 H C -1.310 174.057 175.328 0.065 0.000 1.238 251 H CA -0.780 55.362 56.048 0.157 0.000 1.209 251 H CB 1.102 31.066 29.762 0.337 0.000 1.911 251 H HN 0.470 nan 8.280 nan 0.000 0.540 252 S N 1.849 117.606 115.700 0.097 0.000 4.163 252 S HA 0.294 4.765 4.470 0.002 0.000 0.246 252 S C 0.699 175.332 174.600 0.055 0.000 1.069 252 S CA -0.051 58.127 58.200 -0.036 0.000 1.544 252 S CB 0.989 64.157 63.200 -0.052 0.000 1.166 252 S HN 0.686 nan 8.310 nan 0.000 0.747 253 E N 1.253 121.444 120.200 -0.016 0.000 2.038 253 E HA 0.336 4.687 4.350 0.002 0.000 0.190 253 E C 1.886 178.502 176.600 0.026 0.000 0.967 253 E CA 1.350 57.739 56.400 -0.018 0.000 0.816 253 E CB -0.805 28.877 29.700 -0.030 0.000 0.784 253 E HN 0.639 nan 8.360 nan 0.000 0.456 254 A N -0.617 122.228 122.820 0.042 0.000 2.021 254 A HA 0.345 4.666 4.320 0.002 0.000 0.216 254 A C 1.752 179.401 177.584 0.109 0.000 1.163 254 A CA 1.066 53.148 52.037 0.075 0.000 0.676 254 A CB -0.551 18.499 19.000 0.083 0.000 0.818 254 A HN 0.634 nan 8.150 nan 0.000 0.453 255 G N -1.861 107.005 108.800 0.110 0.000 2.137 255 G HA2 -0.202 3.760 3.960 0.002 0.000 0.237 255 G HA3 -0.202 3.760 3.960 0.002 0.000 0.237 255 G C 0.593 175.573 174.900 0.132 0.000 1.002 255 G CA 0.512 45.699 45.100 0.146 0.000 0.702 255 G HN 0.691 nan 8.290 nan 0.000 0.515 256 V N -0.072 119.907 119.914 0.107 0.000 3.405 256 V HA 0.470 4.591 4.120 0.002 0.000 0.211 256 V C 2.893 179.023 176.094 0.059 0.000 1.151 256 V CA 1.949 64.323 62.300 0.123 0.000 1.323 256 V CB -1.106 30.807 31.823 0.151 0.000 1.357 256 V HN 0.528 nan 8.190 nan 0.000 0.506 257 G N 0.220 109.001 108.800 -0.031 0.000 2.587 257 G HA2 -0.244 3.717 3.960 0.002 0.000 0.217 257 G HA3 -0.244 3.717 3.960 0.002 0.000 0.217 257 G C 1.669 176.597 174.900 0.048 0.000 1.240 257 G CA 1.190 46.242 45.100 -0.080 0.000 0.794 257 G HN 0.386 nan 8.290 nan 0.000 0.580 258 R N -0.508 119.987 120.500 -0.009 0.000 2.075 258 R HA -0.000 4.341 4.340 0.002 0.000 0.232 258 R C 2.969 179.278 176.300 0.015 0.000 1.126 258 R CA 1.583 57.669 56.100 -0.023 0.000 0.963 258 R CB -0.697 29.584 30.300 -0.033 0.000 0.858 258 R HN 0.311 nan 8.270 nan 0.000 0.435 259 T N 0.243 114.813 114.554 0.026 0.000 2.684 259 T HA -0.153 4.198 4.350 0.002 0.000 0.267 259 T C 1.815 176.491 174.700 -0.040 0.000 1.036 259 T CA 2.010 64.123 62.100 0.022 0.000 1.148 259 T CB -0.321 68.601 68.868 0.089 0.000 0.863 259 T HN 0.327 nan 8.240 nan 0.000 0.436 260 T N 1.869 116.457 114.554 0.057 0.000 2.821 260 T HA 0.026 4.378 4.350 0.002 0.000 0.267 260 T C 2.391 177.125 174.700 0.056 0.000 1.046 260 T CA 1.024 63.190 62.100 0.110 0.000 1.139 260 T CB -0.536 68.476 68.868 0.240 0.000 0.871 260 T HN 0.427 nan 8.240 nan 0.000 0.454 261 A N 1.037 123.860 122.820 0.005 0.000 1.883 261 A HA 0.058 4.380 4.320 0.002 0.000 0.217 261 A C 0.949 178.056 177.584 -0.796 0.000 1.186 261 A CA 1.056 52.799 52.037 -0.489 0.000 0.624 261 A CB -0.783 17.754 19.000 -0.773 0.000 0.822 261 A HN 0.387 nan 8.150 nan 0.000 0.444 270 K N 0.803 121.240 120.400 0.062 0.000 2.167 270 K HA 0.135 4.457 4.320 0.002 0.000 0.203 270 K C 0.235 176.868 176.600 0.055 0.000 1.052 270 K CA 0.966 57.314 56.287 0.101 0.000 0.956 270 K CB 0.347 32.914 32.500 0.110 0.000 0.735 270 K HN 0.202 nan 8.250 nan 0.000 0.451 271 N N 1.142 119.871 118.700 0.047 0.000 2.886 271 N HA 0.113 4.854 4.740 0.002 0.000 0.285 271 N C -2.375 173.165 175.510 0.050 0.000 1.706 271 N CA -0.948 52.127 53.050 0.041 0.000 0.904 271 N CB 1.489 40.000 38.487 0.041 0.000 1.224 271 N HN 0.142 nan 8.380 nan 0.000 0.488 272 P HA -0.107 nan 4.420 nan 0.000 0.225 272 P C 1.154 178.468 177.300 0.023 0.000 1.148 272 P CA 1.019 64.119 63.100 0.001 0.000 0.779 272 P CB 0.345 32.013 31.700 -0.053 0.000 0.780 273 S N -1.514 114.204 115.700 0.031 0.000 2.527 273 S HA 0.058 4.529 4.470 0.002 0.000 0.222 273 S C 0.915 175.558 174.600 0.071 0.000 0.985 273 S CA -0.240 57.983 58.200 0.039 0.000 0.921 273 S CB -0.965 62.247 63.200 0.020 0.000 0.772 273 S HN -0.105 nan 8.310 nan 0.000 0.529 274 V N 4.025 123.992 119.914 0.087 0.000 2.614 274 V HA 0.326 4.447 4.120 0.002 0.000 0.291 274 V C 0.912 177.083 176.094 0.129 0.000 1.049 274 V CA -0.344 62.013 62.300 0.094 0.000 1.038 274 V CB 0.851 32.725 31.823 0.085 0.000 0.980 274 V HN 0.646 nan 8.190 nan 0.000 0.481 275 S N 4.858 120.612 115.700 0.090 0.000 2.573 275 S HA 0.123 4.594 4.470 0.002 0.000 0.277 275 S C 0.943 175.520 174.600 -0.037 0.000 1.346 275 S CA -0.350 57.878 58.200 0.046 0.000 1.034 275 S CB 0.742 63.961 63.200 0.032 0.000 0.879 275 S HN 0.653 nan 8.310 nan 0.000 0.528 276 L N 2.038 123.091 121.223 -0.283 0.000 2.042 276 L HA -0.079 4.262 4.340 0.002 0.000 0.210 276 L C 2.514 179.312 176.870 -0.120 0.000 1.076 276 L CA 2.235 56.823 54.840 -0.420 0.000 0.749 276 L CB -1.000 40.594 42.059 -0.776 0.000 0.893 276 L HN 0.988 nan 8.230 nan 0.000 0.432 277 K N -0.826 119.539 120.400 -0.059 0.000 2.063 277 K HA -0.227 4.094 4.320 0.002 0.000 0.208 277 K C 1.739 178.458 176.600 0.199 0.000 1.048 277 K CA 1.989 58.316 56.287 0.067 0.000 0.928 277 K CB -0.205 32.251 32.500 -0.073 0.000 0.713 277 K HN 0.382 nan 8.250 nan 0.000 0.442 278 D N 0.723 121.213 120.400 0.150 0.000 2.097 278 D HA -0.134 4.507 4.640 0.002 0.000 0.197 278 D C 1.931 178.349 176.300 0.197 0.000 0.984 278 D CA 0.896 55.022 54.000 0.210 0.000 0.826 278 D CB -0.070 40.818 40.800 0.145 0.000 0.973 278 D HN 0.176 nan 8.370 nan 0.000 0.460 279 I N 0.707 121.356 120.570 0.131 0.000 2.163 279 I HA -0.227 3.945 4.170 0.002 0.000 0.243 279 I C 2.492 178.688 176.117 0.131 0.000 1.085 279 I CA 0.969 62.337 61.300 0.114 0.000 1.347 279 I CB -1.019 37.034 38.000 0.088 0.000 1.044 279 I HN 0.101 nan 8.210 nan 0.000 0.408 280 L N -0.999 120.301 121.223 0.129 0.000 2.017 280 L HA -0.255 4.086 4.340 0.002 0.000 0.208 280 L C 2.733 179.741 176.870 0.230 0.000 1.073 280 L CA 1.595 56.488 54.840 0.087 0.000 0.745 280 L CB -0.854 41.176 42.059 -0.048 0.000 0.894 280 L HN 0.139 nan 8.230 nan 0.000 0.432 281 Y N 0.685 121.122 120.300 0.229 0.000 2.181 281 Y HA -0.251 4.300 4.550 0.002 0.000 0.288 281 Y C 2.942 178.947 175.900 0.175 0.000 1.146 281 Y CA 1.787 60.039 58.100 0.254 0.000 1.164 281 Y CB -0.130 38.485 38.460 0.258 0.000 0.982 281 Y HN 0.177 nan 8.280 nan 0.000 0.515 282 R N -0.371 120.301 120.500 0.286 0.000 2.090 282 R HA -0.124 4.217 4.340 0.002 0.000 0.228 282 R C 1.692 178.055 176.300 0.105 0.000 1.110 282 R CA 1.260 57.458 56.100 0.162 0.000 0.973 282 R CB -0.540 29.835 30.300 0.125 0.000 0.869 282 R HN 0.250 nan 8.270 nan 0.000 0.440 283 Q N 0.529 120.396 119.800 0.111 0.000 2.224 283 Q HA -0.162 4.179 4.340 0.002 0.000 0.203 283 Q C 1.844 177.891 176.000 0.078 0.000 0.970 283 Q CA 1.723 57.574 55.803 0.081 0.000 0.865 283 Q CB -0.332 28.455 28.738 0.080 0.000 0.922 283 Q HN 0.607 nan 8.270 nan 0.000 0.445 284 H N 1.192 120.255 119.070 -0.012 0.000 2.343 284 H HA 0.023 4.580 4.556 0.002 0.000 0.303 284 H C 1.285 176.586 175.328 -0.045 0.000 1.068 284 H CA 1.609 57.604 56.048 -0.088 0.000 1.359 284 H CB 0.194 29.839 29.762 -0.195 0.000 1.402 284 H HN 0.207 nan 8.280 nan 0.000 0.515 285 E N 0.359 120.400 120.200 -0.265 0.000 2.478 285 E HA -0.034 4.318 4.350 0.002 0.000 0.198 285 E C 1.452 177.961 176.600 -0.152 0.000 1.046 285 E CA 0.913 57.144 56.400 -0.282 0.000 0.870 285 E CB -0.007 29.651 29.700 -0.070 0.000 0.818 285 E HN 0.784 nan 8.360 nan 0.000 0.527 286 I N -4.157 116.360 120.570 -0.088 0.000 3.875 286 I HA 0.395 4.566 4.170 0.002 0.000 0.329 286 I C 1.111 177.205 176.117 -0.038 0.000 1.295 286 I CA 0.257 61.533 61.300 -0.040 0.000 1.129 286 I CB 0.559 38.558 38.000 -0.001 0.000 1.008 286 I HN 0.018 nan 8.210 nan 0.000 0.413 287 G N 0.677 109.433 108.800 -0.073 0.000 2.183 287 G HA2 -0.110 3.851 3.960 0.002 0.000 0.168 287 G HA3 -0.110 3.851 3.960 0.002 0.000 0.168 287 G C 0.370 175.298 174.900 0.047 0.000 1.008 287 G CA -0.402 44.688 45.100 -0.017 0.000 0.677 287 G HN 0.778 nan 8.290 nan 0.000 0.498 288 G N -0.688 108.144 108.800 0.053 0.000 2.531 288 G HA2 0.657 4.618 3.960 0.002 0.000 0.313 288 G HA3 0.657 4.618 3.960 0.002 0.000 0.313 288 G C -0.213 174.812 174.900 0.207 0.000 1.238 288 G CA -0.800 44.377 45.100 0.129 0.000 0.994 288 G HN 0.594 nan 8.290 nan 0.000 0.493 289 F N -0.549 119.389 119.950 -0.020 0.000 2.444 289 F HA 0.436 4.964 4.527 0.002 0.000 0.331 289 F C -0.135 175.370 175.800 -0.492 0.000 1.167 289 F CA -0.586 57.288 58.000 -0.210 0.000 1.262 289 F CB 0.799 39.593 39.000 -0.343 0.000 1.196 289 F HN 0.387 nan 8.300 nan 0.000 0.583 290 Y N 5.164 124.246 120.300 -2.030 0.000 2.404 290 Y HA 0.223 4.774 4.550 0.002 0.000 0.344 290 Y C -0.692 174.546 175.900 -1.104 0.000 0.970 290 Y CA -0.549 56.511 58.100 -1.734 0.000 1.180 290 Y CB 0.287 37.082 38.460 -2.774 0.000 1.138 290 Y HN 0.664 nan 8.280 nan 0.000 0.510 291 Y N 4.700 124.493 120.300 -0.845 0.000 2.583 291 Y HA 0.276 4.828 4.550 0.002 0.000 0.294 291 Y C 1.182 176.738 175.900 -0.575 0.000 1.170 291 Y CA -0.287 57.586 58.100 -0.379 0.000 1.265 291 Y CB 0.233 38.637 38.460 -0.094 0.000 1.119 291 Y HN 0.763 nan 8.280 nan 0.000 0.522 292 G N -0.214 107.858 108.800 -1.213 0.000 2.642 292 G HA2 0.250 4.211 3.960 0.002 0.000 0.291 292 G HA3 0.250 4.211 3.960 0.002 0.000 0.291 292 G C -1.135 173.782 174.900 0.028 0.000 1.345 292 G CA -0.559 44.188 45.100 -0.590 0.000 1.043 292 G HN 0.106 nan 8.290 nan 0.000 0.528 293 E N -0.851 119.473 120.200 0.206 0.000 2.360 293 E HA 0.486 4.837 4.350 0.002 0.000 0.269 293 E C -0.725 176.131 176.600 0.426 0.000 1.022 293 E CA -0.211 56.331 56.400 0.237 0.000 0.887 293 E CB 0.391 30.168 29.700 0.127 0.000 0.990 293 E HN 0.410 nan 8.360 nan 0.000 0.426 294 F N 1.373 121.407 119.950 0.139 0.000 2.719 294 F HA 0.537 5.065 4.527 0.002 0.000 0.309 294 F C -2.813 173.004 175.800 0.028 0.000 1.138 294 F CA -2.415 55.652 58.000 0.113 0.000 0.943 294 F CB 0.728 39.864 39.000 0.228 0.000 1.304 294 F HN 0.224 nan 8.300 nan 0.000 0.445 295 P HA 0.288 nan 4.420 nan 0.000 0.267 295 P C -0.370 176.814 177.300 -0.194 0.000 1.328 295 P CA 0.351 63.355 63.100 -0.159 0.000 0.990 295 P CB 0.124 31.681 31.700 -0.238 0.000 1.168 296 I N 3.231 123.530 120.570 -0.451 0.000 2.529 296 I HA 0.190 4.361 4.170 0.002 0.000 0.284 296 I C 0.909 176.947 176.117 -0.131 0.000 1.082 296 I CA 0.124 61.189 61.300 -0.392 0.000 1.406 296 I CB 0.511 38.250 38.000 -0.435 0.000 1.405 296 I HN 0.215 nan 8.210 nan 0.000 0.548 297 K N 4.990 125.364 120.400 -0.044 0.000 2.553 297 K HA 0.500 4.821 4.320 0.002 0.000 0.250 297 K C -0.952 175.642 176.600 -0.011 0.000 0.953 297 K CA -0.489 55.783 56.287 -0.025 0.000 0.800 297 K CB 1.876 34.367 32.500 -0.015 0.000 1.243 297 K HN 0.794 nan 8.250 nan 0.000 0.435 298 T N -0.041 114.508 114.554 -0.009 0.000 2.907 298 T HA 0.470 4.821 4.350 0.002 0.000 0.290 298 T C -0.547 174.149 174.700 -0.008 0.000 1.066 298 T CA -1.028 61.068 62.100 -0.007 0.000 1.012 298 T CB 1.352 70.210 68.868 -0.017 0.000 1.184 298 T HN 0.455 nan 8.240 nan 0.000 0.522 299 K N 1.302 121.698 120.400 -0.007 0.000 2.326 299 K HA 0.129 4.450 4.320 0.002 0.000 0.275 299 K C 0.658 177.269 176.600 0.019 0.000 1.018 299 K CA -0.554 55.738 56.287 0.008 0.000 0.962 299 K CB 0.467 32.975 32.500 0.014 0.000 0.953 299 K HN 0.576 nan 8.250 nan 0.000 0.475 300 D N 2.485 122.905 120.400 0.032 0.000 2.203 300 D HA -0.230 4.411 4.640 0.002 0.000 0.199 300 D C 1.560 177.903 176.300 0.071 0.000 0.997 300 D CA 1.728 55.755 54.000 0.045 0.000 0.863 300 D CB 0.165 40.992 40.800 0.046 0.000 0.928 300 D HN 0.578 nan 8.370 nan 0.000 0.458 301 K N 0.260 120.714 120.400 0.090 0.000 2.366 301 K HA -0.048 4.273 4.320 0.002 0.000 0.198 301 K C 0.615 177.310 176.600 0.159 0.000 1.044 301 K CA 0.956 57.328 56.287 0.142 0.000 0.973 301 K CB 0.361 32.971 32.500 0.184 0.000 0.767 301 K HN -0.115 nan 8.250 nan 0.000 0.475 302 D N 1.347 121.765 120.400 0.030 0.000 2.424 302 D HA 0.014 4.655 4.640 0.002 0.000 0.220 302 D C 0.930 177.050 176.300 -0.299 0.000 1.150 302 D CA 0.252 54.131 54.000 -0.201 0.000 0.831 302 D CB 0.942 41.613 40.800 -0.215 0.000 0.981 302 D HN 0.339 nan 8.370 nan 0.000 0.500 303 S N 0.328 115.993 115.700 -0.059 0.000 2.465 303 S HA -0.142 4.329 4.470 0.002 0.000 0.241 303 S C 1.877 176.486 174.600 0.014 0.000 1.000 303 S CA 0.133 58.324 58.200 -0.014 0.000 0.964 303 S CB -0.800 62.432 63.200 0.053 0.000 0.763 303 S HN 0.587 nan 8.310 nan 0.000 0.512 304 W N 1.855 123.196 121.300 0.068 0.000 2.699 304 W HA 0.195 4.856 4.660 0.001 0.000 0.249 304 W C 1.028 177.654 176.519 0.179 0.000 1.280 304 W CA 0.381 57.788 57.345 0.104 0.000 1.345 304 W CB -0.507 29.007 29.460 0.089 0.000 1.128 304 W HN 0.303 nan 8.180 nan 0.000 0.642 305 K N 0.711 120.720 120.400 -0.651 0.000 2.305 305 K HA -0.022 4.299 4.320 0.002 0.000 0.199 305 K C 2.130 178.697 176.600 -0.054 0.000 1.047 305 K CA 1.496 57.422 56.287 -0.602 0.000 0.976 305 K CB -0.247 31.727 32.500 -0.876 0.000 0.765 305 K HN -0.069 nan 8.250 nan 0.000 0.474 306 T N 2.458 117.040 114.554 0.047 0.000 2.607 306 T HA -0.239 4.112 4.350 0.002 0.000 0.267 306 T C 1.824 176.592 174.700 0.114 0.000 1.049 306 T CA 2.142 64.328 62.100 0.143 0.000 1.162 306 T CB -0.209 68.689 68.868 0.050 0.000 0.863 306 T HN 0.430 nan 8.240 nan 0.000 0.424 307 K N 0.293 120.693 120.400 -0.000 0.000 2.147 307 K HA -0.108 4.213 4.320 0.002 0.000 0.205 307 K C 1.905 178.485 176.600 -0.033 0.000 1.049 307 K CA 1.513 57.759 56.287 -0.068 0.000 0.936 307 K CB -0.590 31.780 32.500 -0.218 0.000 0.722 307 K HN 0.409 nan 8.250 nan 0.000 0.446 308 Y N -0.149 120.262 120.300 0.185 0.000 2.293 308 Y HA -0.142 4.409 4.550 0.002 0.000 0.291 308 Y C 1.875 177.858 175.900 0.138 0.000 1.137 308 Y CA 0.898 59.105 58.100 0.178 0.000 1.202 308 Y CB -0.185 38.367 38.460 0.154 0.000 0.990 308 Y HN -0.018 nan 8.280 nan 0.000 0.537 309 Y N 0.004 120.469 120.300 0.276 0.000 2.200 309 Y HA -0.177 4.374 4.550 0.002 0.000 0.290 309 Y C 2.371 178.390 175.900 0.199 0.000 1.137 309 Y CA 1.068 59.322 58.100 0.256 0.000 1.163 309 Y CB -0.463 38.124 38.460 0.213 0.000 0.988 309 Y HN -0.036 nan 8.280 nan 0.000 0.518 310 R N -0.077 120.586 120.500 0.272 0.000 2.096 310 R HA -0.193 4.148 4.340 0.002 0.000 0.235 310 R C 2.189 178.565 176.300 0.126 0.000 1.127 310 R CA 1.550 57.737 56.100 0.146 0.000 0.968 310 R CB -0.345 30.004 30.300 0.082 0.000 0.861 310 R HN 0.452 nan 8.270 nan 0.000 0.440 311 E N 1.465 121.755 120.200 0.150 0.000 2.077 311 E HA -0.204 4.147 4.350 0.002 0.000 0.193 311 E C 1.597 178.173 176.600 -0.041 0.000 0.989 311 E CA 1.282 57.710 56.400 0.046 0.000 0.800 311 E CB 0.167 29.916 29.700 0.081 0.000 0.746 311 E HN 0.217 nan 8.360 nan 0.000 0.452 312 K N 0.248 120.717 120.400 0.116 0.000 2.097 312 K HA -0.134 4.188 4.320 0.002 0.000 0.206 312 K C 2.248 178.823 176.600 -0.042 0.000 1.049 312 K CA 1.398 57.734 56.287 0.081 0.000 0.933 312 K CB -0.172 32.587 32.500 0.431 0.000 0.717 312 K HN 0.264 nan 8.250 nan 0.000 0.442 313 I N 1.092 121.733 120.570 0.119 0.000 2.163 313 I HA -0.222 3.950 4.170 0.002 0.000 0.243 313 I C 1.382 177.464 176.117 -0.058 0.000 1.085 313 I CA 0.802 62.150 61.300 0.080 0.000 1.347 313 I CB -0.298 37.771 38.000 0.115 0.000 1.044 313 I HN -0.103 nan 8.210 nan 0.000 0.408 317 E N 1.038 121.229 120.200 -0.014 0.000 2.106 317 E HA -0.254 4.097 4.350 0.002 0.000 0.192 317 E C 1.687 178.418 176.600 0.218 0.000 0.984 317 E CA 1.423 57.882 56.400 0.098 0.000 0.806 317 E CB 0.151 29.884 29.700 0.054 0.000 0.750 317 E HN 0.319 nan 8.360 nan 0.000 0.458 318 Q N 0.377 120.295 119.800 0.196 0.000 2.124 318 Q HA -0.164 4.178 4.340 0.002 0.000 0.202 318 Q C 1.732 178.055 176.000 0.539 0.000 0.977 318 Q CA 1.197 57.226 55.803 0.378 0.000 0.850 318 Q CB -0.306 28.643 28.738 0.353 0.000 0.901 318 Q HN 0.258 nan 8.270 nan 0.000 0.429 319 F N -0.668 119.451 119.950 0.280 0.000 2.146 319 F HA -0.183 4.346 4.527 0.002 0.000 0.298 319 F C 1.943 177.816 175.800 0.122 0.000 1.096 319 F CA 1.463 59.527 58.000 0.106 0.000 1.275 319 F CB -0.582 38.305 39.000 -0.189 0.000 1.008 319 F HN 0.262 nan 8.300 nan 0.000 0.480 320 Y N 0.938 121.256 120.300 0.029 0.000 2.165 320 Y HA -0.255 4.296 4.550 0.002 0.000 0.286 320 Y C 2.788 178.616 175.900 -0.120 0.000 1.155 320 Y CA 2.204 60.266 58.100 -0.062 0.000 1.164 320 Y CB -0.491 37.979 38.460 0.018 0.000 0.978 320 Y HN 0.051 nan 8.280 nan 0.000 0.513 321 R N -0.957 119.532 120.500 -0.020 0.000 2.096 321 R HA -0.245 4.096 4.340 0.002 0.000 0.235 321 R C 2.244 178.300 176.300 -0.407 0.000 1.127 321 R CA 1.750 57.797 56.100 -0.089 0.000 0.968 321 R CB -0.837 29.608 30.300 0.242 0.000 0.861 321 R HN 0.564 nan 8.270 nan 0.000 0.440 322 Y N 0.726 120.573 120.300 -0.756 0.000 2.145 322 Y HA -0.199 4.352 4.550 0.002 0.000 0.286 322 Y C 1.925 177.343 175.900 -0.802 0.000 1.145 322 Y CA 1.664 58.988 58.100 -1.292 0.000 1.148 322 Y CB -0.412 37.486 38.460 -0.938 0.000 0.981 322 Y HN -0.146 nan 8.280 nan 0.000 0.507 323 V N 0.797 120.215 119.914 -0.826 0.000 2.343 323 V HA -0.310 3.811 4.120 0.002 0.000 0.247 323 V C 2.405 178.134 176.094 -0.610 0.000 1.051 323 V CA 2.170 64.078 62.300 -0.652 0.000 1.036 323 V CB -0.680 30.839 31.823 -0.507 0.000 0.654 323 V HN 0.424 nan 8.190 nan 0.000 0.451 324 Q N -0.191 119.225 119.800 -0.640 0.000 2.119 324 Q HA -0.186 4.155 4.340 0.002 0.000 0.201 324 Q C 2.119 177.867 176.000 -0.420 0.000 0.972 324 Q CA 1.456 56.954 55.803 -0.509 0.000 0.847 324 Q CB -0.227 28.197 28.738 -0.523 0.000 0.903 324 Q HN 0.710 nan 8.270 nan 0.000 0.433 325 E N -0.221 119.695 120.200 -0.472 0.000 2.385 325 E HA 0.032 4.383 4.350 0.002 0.000 0.194 325 E C 0.928 177.252 176.600 -0.460 0.000 1.013 325 E CA 0.048 56.230 56.400 -0.365 0.000 0.866 325 E CB 0.337 29.897 29.700 -0.233 0.000 0.832 325 E HN 0.310 nan 8.360 nan 0.000 0.500 326 N N 0.428 118.694 118.700 -0.724 0.000 2.159 326 N HA 0.021 4.762 4.740 0.002 0.000 0.217 326 N C 1.380 176.215 175.510 -1.125 0.000 1.223 326 N CA -0.017 52.549 53.050 -0.808 0.000 0.896 326 N CB 0.565 38.468 38.487 -0.974 0.000 1.064 326 N HN 0.160 nan 8.380 nan 0.000 0.518 327 R N 1.109 121.005 120.500 -1.007 0.000 2.092 327 R HA 0.118 4.459 4.340 0.002 0.000 0.231 327 R C 1.973 177.930 176.300 -0.572 0.000 1.119 327 R CA 1.296 56.819 56.100 -0.962 0.000 0.970 327 R CB -0.452 29.579 30.300 -0.449 0.000 0.864 327 R HN -0.057 nan 8.270 nan 0.000 0.440 328 A N 2.686 125.262 122.820 -0.405 0.000 1.883 328 A HA -0.222 4.099 4.320 0.002 0.000 0.217 328 A C 1.599 179.049 177.584 -0.223 0.000 1.186 328 A CA 1.884 53.770 52.037 -0.252 0.000 0.624 328 A CB -0.589 18.295 19.000 -0.194 0.000 0.822 328 A HN 0.682 nan 8.150 nan 0.000 0.444 329 D N -2.119 118.128 120.400 -0.255 0.000 2.325 329 D HA 0.313 4.955 4.640 0.002 0.000 0.225 329 D C 0.982 177.186 176.300 -0.160 0.000 1.096 329 D CA 0.676 54.575 54.000 -0.168 0.000 0.844 329 D CB -0.709 40.018 40.800 -0.122 0.000 0.925 329 D HN 0.877 nan 8.370 nan 0.000 0.513 330 G N 0.408 109.060 108.800 -0.247 0.000 2.160 330 G HA2 -0.356 3.606 3.960 0.002 0.000 0.244 330 G HA3 -0.356 3.606 3.960 0.002 0.000 0.244 330 G C 0.036 174.955 174.900 0.031 0.000 1.022 330 G CA -0.094 44.942 45.100 -0.107 0.000 0.741 330 G HN 0.293 nan 8.290 nan 0.000 0.508 331 Y N -2.204 118.053 120.300 -0.071 0.000 3.057 331 Y HA -0.259 4.292 4.550 0.002 0.000 0.192 331 Y C 1.861 177.789 175.900 0.047 0.000 1.448 331 Y CA 0.975 59.058 58.100 -0.028 0.000 1.065 331 Y CB -2.050 36.421 38.460 0.019 0.000 1.369 331 Y HN 0.503 nan 8.280 nan 0.000 0.460 332 Q N -0.790 119.072 119.800 0.102 0.000 2.226 332 Q HA -0.036 4.305 4.340 0.002 0.000 0.204 332 Q C 0.682 176.775 176.000 0.156 0.000 0.975 332 Q CA 1.555 57.421 55.803 0.106 0.000 0.866 332 Q CB 0.174 28.947 28.738 0.059 0.000 0.915 332 Q HN 0.534 nan 8.270 nan 0.000 0.440 333 T N 3.435 118.113 114.554 0.208 0.000 2.797 333 T HA 0.352 4.703 4.350 0.002 0.000 0.279 333 T C -2.401 172.534 174.700 0.391 0.000 0.991 333 T CA -1.371 60.890 62.100 0.268 0.000 0.979 333 T CB 2.299 71.339 68.868 0.287 0.000 0.943 333 T HN 0.034 nan 8.240 nan 0.000 0.444 334 P HA 0.020 nan 4.420 nan 0.000 0.274 334 P C 0.912 178.368 177.300 0.260 0.000 1.246 334 P CA -0.743 62.551 63.100 0.324 0.000 0.795 334 P CB 1.144 32.983 31.700 0.230 0.000 1.006 335 W N 2.534 123.729 121.300 -0.176 0.000 2.317 335 W HA -0.255 4.406 4.660 0.002 0.000 0.318 335 W C 1.811 178.314 176.519 -0.026 0.000 1.227 335 W CA 2.722 59.780 57.345 -0.478 0.000 1.269 335 W CB -1.117 28.145 29.460 -0.330 0.000 1.155 335 W HN 0.476 nan 8.180 nan 0.000 0.484 336 S N 0.912 116.593 115.700 -0.031 0.000 2.365 336 S HA -0.251 4.220 4.470 0.002 0.000 0.225 336 S C 1.837 176.374 174.600 -0.105 0.000 1.039 336 S CA 2.073 60.188 58.200 -0.142 0.000 1.033 336 S CB -1.207 62.018 63.200 0.040 0.000 0.887 336 S HN 0.164 nan 8.310 nan 0.000 0.447 337 V N 0.455 120.385 119.914 0.028 0.000 2.261 337 V HA -0.154 3.967 4.120 0.002 0.000 0.246 337 V C 2.207 178.353 176.094 0.087 0.000 1.047 337 V CA 1.998 64.335 62.300 0.062 0.000 1.015 337 V CB -1.250 30.649 31.823 0.127 0.000 0.642 337 V HN 0.731 nan 8.190 nan 0.000 0.446 338 W N 0.158 121.455 121.300 -0.006 0.000 2.321 338 W HA -0.220 4.441 4.660 0.002 0.000 0.306 338 W C 2.331 178.849 176.519 -0.002 0.000 1.217 338 W CA 1.869 59.264 57.345 0.083 0.000 1.257 338 W CB -0.216 29.339 29.460 0.159 0.000 1.145 338 W HN 0.133 nan 8.180 nan 0.000 0.509 339 L N 0.897 122.044 121.223 -0.127 0.000 2.042 339 L HA -0.266 4.075 4.340 0.002 0.000 0.210 339 L C 2.433 179.103 176.870 -0.333 0.000 1.076 339 L CA 1.925 56.517 54.840 -0.413 0.000 0.749 339 L CB -0.630 40.974 42.059 -0.758 0.000 0.893 339 L HN -0.003 nan 8.230 nan 0.000 0.432 340 K N -1.216 119.041 120.400 -0.239 0.000 2.147 340 K HA -0.155 4.166 4.320 0.002 0.000 0.205 340 K C 2.120 178.582 176.600 -0.230 0.000 1.049 340 K CA 1.393 57.566 56.287 -0.189 0.000 0.936 340 K CB -0.022 32.405 32.500 -0.122 0.000 0.722 340 K HN 0.147 nan 8.250 nan 0.000 0.446 341 S N -0.322 115.212 115.700 -0.277 0.000 2.528 341 S HA -0.028 4.443 4.470 0.002 0.000 0.219 341 S C -0.137 173.977 174.600 -0.810 0.000 0.985 341 S CA 0.342 58.282 58.200 -0.434 0.000 0.914 341 S CB 0.083 63.067 63.200 -0.360 0.000 0.776 341 S HN 0.304 nan 8.310 nan 0.000 0.526 342 H N 0.998 119.694 119.070 -0.623 0.000 2.616 342 H HA 0.354 4.912 4.556 0.002 0.000 0.229 342 H C -2.741 172.289 175.328 -0.497 0.000 1.418 342 H CA -1.770 53.872 56.048 -0.676 0.000 1.248 342 H CB 0.434 29.424 29.762 -1.286 0.000 1.822 342 H HN 0.253 nan 8.280 nan 0.000 0.522 343 P HA 0.070 nan 4.420 nan 0.000 0.266 343 P C 0.197 177.428 177.300 -0.114 0.000 1.193 343 P CA 0.051 63.046 63.100 -0.175 0.000 0.770 343 P CB 1.125 32.741 31.700 -0.140 0.000 0.836 344 A N 3.719 126.487 122.820 -0.087 0.000 2.287 344 A HA 0.412 4.733 4.320 0.002 0.000 0.273 344 A C 0.101 177.660 177.584 -0.043 0.000 1.091 344 A CA -0.368 51.640 52.037 -0.048 0.000 0.817 344 A CB 0.264 19.231 19.000 -0.054 0.000 1.069 344 A HN 0.504 nan 8.150 nan 0.000 0.492 345 K N 0.830 121.218 120.400 -0.020 0.000 2.376 345 K HA 0.557 4.878 4.320 0.002 0.000 0.257 345 K C -0.353 176.254 176.600 0.010 0.000 0.939 345 K CA -0.420 55.865 56.287 -0.003 0.000 0.809 345 K CB 2.085 34.585 32.500 0.000 0.000 1.121 345 K HN 0.824 nan 8.250 nan 0.000 0.425 346 A N 3.071 125.915 122.820 0.039 0.000 2.498 346 A HA 0.095 4.416 4.320 0.002 0.000 0.239 346 A C 0.027 177.633 177.584 0.038 0.000 1.068 346 A CA -0.291 51.783 52.037 0.063 0.000 0.766 346 A CB 0.056 19.136 19.000 0.134 0.000 1.003 346 A HN 0.730 nan 8.150 nan 0.000 0.497 347 L N 0.000 121.241 121.223 0.030 0.000 2.949 347 L HA 0.000 4.341 4.340 0.002 0.000 0.249 347 L CA 0.000 54.850 54.840 0.017 0.000 0.813 347 L CB 0.000 42.066 42.059 0.012 0.000 0.961 347 L HN 0.000 nan 8.230 nan 0.000 0.502