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 2j5k_1_A DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIP RQXPGQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVRVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV RLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.713 174.700 0.021 0.000 1.109 22 T CA 0.000 62.118 62.100 0.030 0.000 1.349 22 T CB 0.000 68.893 68.868 0.042 0.000 0.612 23 K N 1.600 122.014 120.400 0.024 0.000 2.498 23 K HA 0.744 5.063 4.320 -0.002 0.000 0.254 23 K C -1.863 174.750 176.600 0.022 0.000 0.933 23 K CA -0.832 55.464 56.287 0.015 0.000 0.806 23 K CB 2.570 35.074 32.500 0.007 0.000 1.301 23 K HN 0.616 nan 8.250 nan 0.000 0.432 24 V N 1.883 121.810 119.914 0.021 0.000 2.735 24 V HA 0.469 4.588 4.120 -0.002 0.000 0.310 24 V C -0.695 175.420 176.094 0.035 0.000 1.061 24 V CA -0.742 61.576 62.300 0.030 0.000 0.913 24 V CB 2.083 33.928 31.823 0.037 0.000 1.005 24 V HN 0.843 nan 8.190 nan 0.000 0.428 25 S N 2.143 117.858 115.700 0.025 0.000 2.532 25 S HA 0.770 5.239 4.470 -0.002 0.000 0.301 25 S C -0.786 173.832 174.600 0.030 0.000 1.083 25 S CA -0.566 57.650 58.200 0.027 0.000 1.025 25 S CB 2.006 65.193 63.200 -0.022 0.000 1.056 25 S HN 0.464 nan 8.310 nan 0.000 0.494 26 V N 3.048 122.986 119.914 0.040 0.000 2.443 26 V HA 0.403 4.522 4.120 -0.002 0.000 0.293 26 V C -0.670 175.373 176.094 -0.084 0.000 1.021 26 V CA -0.655 61.622 62.300 -0.039 0.000 0.848 26 V CB 1.655 33.406 31.823 -0.121 0.000 0.998 26 V HN 0.674 nan 8.190 nan 0.000 0.424 27 V N 3.940 123.815 119.914 -0.064 0.000 2.333 27 V HA 0.858 4.977 4.120 -0.002 0.000 0.274 27 V C 0.652 176.705 176.094 -0.069 0.000 1.028 27 V CA 0.331 62.594 62.300 -0.061 0.000 0.851 27 V CB 0.938 32.780 31.823 0.033 0.000 1.000 27 V HN 1.236 nan 8.190 nan 0.000 0.456 28 G N 4.264 113.003 108.800 -0.102 0.000 2.992 28 G HA2 0.382 4.341 3.960 -0.002 0.000 0.677 28 G HA3 0.382 4.341 3.960 -0.002 0.000 0.677 28 G C 0.530 175.327 174.900 -0.172 0.000 1.191 28 G CA -0.271 44.768 45.100 -0.102 0.000 1.178 28 G HN 1.926 nan 8.290 nan 0.000 0.506 29 A N -0.552 122.156 122.820 -0.186 0.000 4.671 29 A HA -0.013 4.306 4.320 -0.002 0.000 0.248 29 A C 2.521 180.045 177.584 -0.101 0.000 0.610 29 A CA 3.180 55.150 52.037 -0.111 0.000 1.060 29 A CB -1.256 17.703 19.000 -0.067 0.000 1.015 29 A HN 2.655 nan 8.150 nan 0.000 0.567 30 G N -3.134 105.598 108.800 -0.114 0.000 2.599 30 G HA2 0.423 4.382 3.960 -0.002 0.000 0.264 30 G HA3 0.423 4.382 3.960 -0.002 0.000 0.264 30 G C 0.868 175.701 174.900 -0.112 0.000 1.200 30 G CA 0.665 45.707 45.100 -0.097 0.000 0.896 30 G HN 0.484 nan 8.290 nan 0.000 0.536 31 T N 0.154 114.645 114.554 -0.105 0.000 2.607 31 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 31 T C 2.581 177.197 174.700 -0.141 0.000 1.049 31 T CA 1.754 63.776 62.100 -0.129 0.000 1.162 31 T CB -0.281 68.504 68.868 -0.138 0.000 0.863 31 T HN 0.168 nan 8.240 nan 0.000 0.424 32 V N 1.156 120.994 119.914 -0.127 0.000 2.379 32 V HA -0.002 4.117 4.120 -0.002 0.000 0.245 32 V C 2.902 178.915 176.094 -0.134 0.000 1.044 32 V CA 1.760 63.984 62.300 -0.126 0.000 1.036 32 V CB -1.434 30.323 31.823 -0.109 0.000 0.664 32 V HN 0.601 nan 8.190 nan 0.000 0.453 33 G N -0.017 108.691 108.800 -0.152 0.000 2.440 33 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 33 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 33 G C 1.738 176.471 174.900 -0.278 0.000 1.154 33 G CA 1.184 46.160 45.100 -0.207 0.000 0.767 33 G HN 0.606 nan 8.290 nan 0.000 0.552 34 A N 0.847 123.525 122.820 -0.236 0.000 1.929 34 A HA 0.403 4.722 4.320 -0.002 0.000 0.216 34 A C 2.728 180.291 177.584 -0.035 0.000 1.176 34 A CA 2.038 53.946 52.037 -0.215 0.000 0.628 34 A CB -0.555 18.365 19.000 -0.133 0.000 0.816 34 A HN 0.749 nan 8.150 nan 0.000 0.444 35 A N -0.498 122.326 122.820 0.006 0.000 2.016 35 A HA 0.375 4.694 4.320 -0.002 0.000 0.217 35 A C 2.365 180.051 177.584 0.171 0.000 1.162 35 A CA 1.472 53.606 52.037 0.162 0.000 0.662 35 A CB -0.664 18.403 19.000 0.112 0.000 0.812 35 A HN 0.844 nan 8.150 nan 0.000 0.450 36 A N -0.201 122.634 122.820 0.026 0.000 1.872 36 A HA 0.195 4.514 4.320 -0.002 0.000 0.214 36 A C 2.381 179.981 177.584 0.026 0.000 1.187 36 A CA 1.714 53.741 52.037 -0.017 0.000 0.614 36 A CB -1.349 17.583 19.000 -0.113 0.000 0.826 36 A HN 0.650 nan 8.150 nan 0.000 0.442 37 G N -1.413 107.398 108.800 0.018 0.000 2.440 37 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.218 37 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.218 37 G C 1.563 176.652 174.900 0.314 0.000 1.154 37 G CA 1.377 46.588 45.100 0.185 0.000 0.767 37 G HN 0.618 nan 8.290 nan 0.000 0.552 38 Y N 1.842 122.266 120.300 0.208 0.000 2.145 38 Y HA -0.090 4.459 4.550 -0.002 0.000 0.286 38 Y C 2.602 178.563 175.900 0.102 0.000 1.145 38 Y CA 1.943 60.145 58.100 0.169 0.000 1.148 38 Y CB -0.450 38.099 38.460 0.148 0.000 0.981 38 Y HN 0.140 nan 8.280 nan 0.000 0.507 39 N N 0.608 119.219 118.700 -0.148 0.000 2.166 39 N HA -0.193 4.546 4.740 -0.002 0.000 0.186 39 N C 1.946 177.341 175.510 -0.190 0.000 1.019 39 N CA 1.867 54.766 53.050 -0.251 0.000 0.856 39 N CB -0.221 38.255 38.487 -0.018 0.000 0.993 39 N HN 0.461 nan 8.380 nan 0.000 0.426 40 I N 1.154 121.673 120.570 -0.085 0.000 2.202 40 I HA -0.219 3.950 4.170 -0.002 0.000 0.242 40 I C 2.420 178.491 176.117 -0.078 0.000 1.091 40 I CA 0.893 62.159 61.300 -0.056 0.000 1.368 40 I CB -0.238 37.763 38.000 0.002 0.000 1.058 40 I HN 0.052 nan 8.210 nan 0.000 0.410 41 A N 0.495 123.271 122.820 -0.072 0.000 1.930 41 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 41 A C 2.227 179.735 177.584 -0.127 0.000 1.175 41 A CA 1.252 53.244 52.037 -0.076 0.000 0.627 41 A CB -0.760 18.216 19.000 -0.040 0.000 0.815 41 A HN 0.386 nan 8.150 nan 0.000 0.443 42 L N -0.175 120.895 121.223 -0.255 0.000 2.079 42 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 42 L C 2.125 178.908 176.870 -0.145 0.000 1.081 42 L CA 1.741 56.425 54.840 -0.261 0.000 0.752 42 L CB -0.451 41.313 42.059 -0.491 0.000 0.896 42 L HN 0.229 nan 8.230 nan 0.000 0.433 43 R N 0.059 120.478 120.500 -0.137 0.000 2.328 43 R HA -0.102 4.237 4.340 -0.002 0.000 0.207 43 R C 0.319 176.581 176.300 -0.063 0.000 1.056 43 R CA 0.755 56.797 56.100 -0.096 0.000 1.016 43 R CB -1.354 28.881 30.300 -0.108 0.000 0.872 43 R HN 0.458 nan 8.270 nan 0.000 0.471 44 D N 0.330 120.700 120.400 -0.050 0.000 2.697 44 D HA -0.167 4.472 4.640 -0.002 0.000 0.238 44 D C 0.732 177.032 176.300 -0.001 0.000 1.152 44 D CA 0.771 54.761 54.000 -0.016 0.000 0.666 44 D CB -0.967 39.836 40.800 0.006 0.000 1.037 44 D HN 0.572 nan 8.370 nan 0.000 0.423 45 I N -3.834 116.712 120.570 -0.040 0.000 4.187 45 I HA 0.505 4.674 4.170 -0.002 0.000 0.326 45 I C 0.716 176.835 176.117 0.004 0.000 1.302 45 I CA -0.149 61.113 61.300 -0.064 0.000 1.196 45 I CB 0.467 38.322 38.000 -0.242 0.000 1.095 45 I HN 0.178 nan 8.210 nan 0.000 0.411 46 A N 1.199 124.019 122.820 0.000 0.000 2.386 46 A HA 0.440 4.759 4.320 -0.002 0.000 0.311 46 A C 0.038 177.626 177.584 0.007 0.000 1.068 46 A CA -0.488 51.556 52.037 0.012 0.000 0.743 46 A CB 1.204 20.206 19.000 0.004 0.000 1.258 46 A HN 0.133 nan 8.150 nan 0.000 0.429 47 D N 0.770 121.177 120.400 0.011 0.000 2.178 47 D HA -0.036 4.603 4.640 -0.002 0.000 0.202 47 D C -0.034 176.258 176.300 -0.015 0.000 0.974 47 D CA 1.586 55.586 54.000 0.001 0.000 0.841 47 D CB 0.445 41.248 40.800 0.004 0.000 0.953 47 D HN 0.783 nan 8.370 nan 0.000 0.478 48 E N -0.600 119.590 120.200 -0.016 0.000 2.356 48 E HA 0.532 4.881 4.350 -0.002 0.000 0.275 48 E C -1.262 175.319 176.600 -0.032 0.000 0.904 48 E CA -0.673 55.706 56.400 -0.035 0.000 0.757 48 E CB 3.223 32.903 29.700 -0.034 0.000 1.232 48 E HN -0.284 nan 8.360 nan 0.000 0.442 49 V N 2.023 121.901 119.914 -0.060 0.000 2.525 49 V HA 0.334 4.453 4.120 -0.002 0.000 0.299 49 V C -0.730 175.325 176.094 -0.067 0.000 1.034 49 V CA -0.834 61.449 62.300 -0.028 0.000 0.863 49 V CB 1.838 33.660 31.823 -0.001 0.000 0.999 49 V HN 0.494 nan 8.190 nan 0.000 0.423 50 V N 5.092 125.022 119.914 0.027 0.000 2.427 50 V HA 0.514 4.633 4.120 -0.002 0.000 0.286 50 V C -0.556 175.691 176.094 0.255 0.000 1.034 50 V CA -0.553 61.770 62.300 0.038 0.000 0.893 50 V CB 1.518 33.339 31.823 -0.004 0.000 0.982 50 V HN 0.588 nan 8.190 nan 0.000 0.452 51 F N 3.917 123.824 119.950 -0.071 0.000 2.404 51 F HA 0.646 5.172 4.527 -0.001 0.000 0.354 51 F C 0.142 175.876 175.800 -0.110 0.000 1.122 51 F CA -1.107 56.848 58.000 -0.075 0.000 1.080 51 F CB 1.637 40.603 39.000 -0.057 0.000 1.131 51 F HN 0.156 nan 8.300 nan 0.000 0.471 52 V N 4.008 123.912 119.914 -0.017 0.000 2.680 52 V HA 0.576 4.695 4.120 -0.002 0.000 0.309 52 V C -0.334 175.666 176.094 -0.158 0.000 1.052 52 V CA -0.485 61.724 62.300 -0.152 0.000 0.908 52 V CB 2.258 33.885 31.823 -0.326 0.000 1.001 52 V HN 0.742 nan 8.190 nan 0.000 0.431 53 D N 1.084 121.394 120.400 -0.149 0.000 4.601 53 D HA 0.077 4.716 4.640 -0.002 0.000 0.218 53 D C 0.868 177.127 176.300 -0.067 0.000 1.783 53 D CA 0.521 54.463 54.000 -0.096 0.000 1.129 53 D CB 0.347 41.104 40.800 -0.073 0.000 2.050 53 D HN 0.616 nan 8.370 nan 0.000 0.548 54 D N 0.262 120.665 120.400 0.006 0.000 5.580 54 D HA -0.266 4.373 4.640 -0.002 0.000 0.177 54 D C 0.474 176.774 176.300 -0.001 0.000 2.014 54 D CA 2.156 56.158 54.000 0.003 0.000 0.689 54 D CB -0.199 40.603 40.800 0.004 0.000 0.551 54 D HN 0.183 nan 8.370 nan 0.000 0.878 55 K N -0.157 120.240 120.400 -0.005 0.000 2.397 55 K HA 0.121 4.440 4.320 -0.002 0.000 0.202 55 K C 1.458 178.054 176.600 -0.008 0.000 1.022 55 K CA 0.283 56.564 56.287 -0.010 0.000 1.141 55 K CB 0.337 32.826 32.500 -0.018 0.000 0.857 55 K HN 0.328 nan 8.250 nan 0.000 0.514 56 E N 1.934 122.131 120.200 -0.005 0.000 2.065 56 E HA -0.288 4.061 4.350 -0.002 0.000 0.201 56 E C 0.893 177.496 176.600 0.005 0.000 1.016 56 E CA 1.900 58.299 56.400 -0.003 0.000 0.818 56 E CB 0.128 29.827 29.700 -0.003 0.000 0.749 56 E HN 0.189 nan 8.360 nan 0.000 0.453 57 D N 0.298 120.700 120.400 0.004 0.000 2.116 57 D HA -0.169 4.470 4.640 -0.002 0.000 0.193 57 D C 1.477 177.783 176.300 0.011 0.000 0.998 57 D CA 1.796 55.800 54.000 0.007 0.000 0.836 57 D CB -0.296 40.507 40.800 0.005 0.000 0.951 57 D HN 0.307 nan 8.370 nan 0.000 0.449 58 D N -0.998 119.406 120.400 0.007 0.000 2.092 58 D HA -0.130 4.509 4.640 -0.002 0.000 0.193 58 D C 1.970 178.285 176.300 0.026 0.000 0.994 58 D CA 1.784 55.788 54.000 0.008 0.000 0.828 58 D CB -0.317 40.480 40.800 -0.006 0.000 0.963 58 D HN 0.152 nan 8.370 nan 0.000 0.450 59 T N 0.099 114.670 114.554 0.029 0.000 2.720 59 T HA -0.135 4.214 4.350 -0.002 0.000 0.268 59 T C 2.190 176.961 174.700 0.119 0.000 1.037 59 T CA 0.713 62.860 62.100 0.078 0.000 1.144 59 T CB -0.501 68.398 68.868 0.051 0.000 0.864 59 T HN -0.027 nan 8.240 nan 0.000 0.444 60 V N 1.421 121.368 119.914 0.056 0.000 2.332 60 V HA -0.145 3.974 4.120 -0.002 0.000 0.248 60 V C 2.838 178.945 176.094 0.022 0.000 1.055 60 V CA 2.085 64.402 62.300 0.029 0.000 1.038 60 V CB -1.300 30.529 31.823 0.010 0.000 0.651 60 V HN 0.627 nan 8.190 nan 0.000 0.450 61 G N -1.502 107.314 108.800 0.027 0.000 2.402 61 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.216 61 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.216 61 G C 1.477 176.391 174.900 0.023 0.000 1.162 61 G CA 0.400 45.507 45.100 0.012 0.000 0.777 61 G HN 0.436 nan 8.290 nan 0.000 0.539 62 Q N 0.497 120.349 119.800 0.088 0.000 2.124 62 Q HA -0.055 4.284 4.340 -0.002 0.000 0.202 62 Q C 2.968 179.112 176.000 0.239 0.000 0.977 62 Q CA 1.423 57.329 55.803 0.171 0.000 0.850 62 Q CB -0.556 28.300 28.738 0.198 0.000 0.901 62 Q HN 0.459 nan 8.270 nan 0.000 0.429 63 A N 0.962 123.879 122.820 0.161 0.000 1.873 63 A HA -0.070 4.249 4.320 -0.002 0.000 0.215 63 A C 2.339 179.802 177.584 -0.203 0.000 1.186 63 A CA 1.852 53.776 52.037 -0.189 0.000 0.616 63 A CB -0.668 18.174 19.000 -0.263 0.000 0.823 63 A HN 0.367 nan 8.150 nan 0.000 0.442 64 A N -0.112 122.601 122.820 -0.177 0.000 1.902 64 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 64 A C 1.868 179.063 177.584 -0.648 0.000 1.181 64 A CA 2.202 54.042 52.037 -0.328 0.000 0.623 64 A CB -0.695 18.172 19.000 -0.222 0.000 0.818 64 A HN 0.517 nan 8.150 nan 0.000 0.443 65 D N -1.129 119.048 120.400 -0.371 0.000 2.144 65 D HA -0.094 4.545 4.640 -0.002 0.000 0.199 65 D C 1.911 178.139 176.300 -0.121 0.000 0.984 65 D CA 1.809 55.648 54.000 -0.268 0.000 0.834 65 D CB -0.180 40.572 40.800 -0.080 0.000 0.955 65 D HN 0.342 nan 8.370 nan 0.000 0.465 66 T N -0.067 114.469 114.554 -0.029 0.000 2.777 66 T HA -0.094 4.255 4.350 -0.002 0.000 0.266 66 T C 1.677 176.415 174.700 0.063 0.000 1.040 66 T CA 0.891 63.068 62.100 0.128 0.000 1.141 66 T CB -0.220 68.733 68.868 0.141 0.000 0.868 66 T HN 0.193 nan 8.240 nan 0.000 0.444 67 N N 0.916 119.573 118.700 -0.072 0.000 2.120 67 N HA -0.095 4.644 4.740 -0.002 0.000 0.188 67 N C 1.700 177.294 175.510 0.139 0.000 1.024 67 N CA 1.302 54.348 53.050 -0.006 0.000 0.852 67 N CB -0.424 38.040 38.487 -0.037 0.000 1.003 67 N HN 0.647 nan 8.380 nan 0.000 0.424 68 H N -0.540 118.565 119.070 0.058 0.000 2.387 68 H HA -0.020 4.535 4.556 -0.002 0.000 0.299 68 H C 2.107 177.502 175.328 0.112 0.000 1.090 68 H CA 0.757 56.849 56.048 0.073 0.000 1.332 68 H CB -0.135 29.659 29.762 0.053 0.000 1.386 68 H HN 0.276 nan 8.280 nan 0.000 0.516 69 G N 1.454 110.400 108.800 0.243 0.000 2.432 69 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.219 69 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.219 69 G C 1.577 176.645 174.900 0.281 0.000 1.135 69 G CA 1.125 46.381 45.100 0.259 0.000 0.767 69 G HN 0.575 nan 8.290 nan 0.000 0.550 70 I N -2.386 118.319 120.570 0.225 0.000 3.956 70 I HA 0.551 4.720 4.170 -0.002 0.000 0.333 70 I C 2.370 178.567 176.117 0.134 0.000 1.302 70 I CA 0.435 61.824 61.300 0.148 0.000 1.122 70 I CB 0.263 38.305 38.000 0.070 0.000 1.013 70 I HN 0.041 nan 8.210 nan 0.000 0.405 71 A N 1.621 124.540 122.820 0.165 0.000 1.958 71 A HA -0.238 4.081 4.320 -0.002 0.000 0.221 71 A C 1.828 179.435 177.584 0.038 0.000 1.178 71 A CA 1.888 53.984 52.037 0.099 0.000 0.642 71 A CB -1.074 17.991 19.000 0.107 0.000 0.816 71 A HN 0.629 nan 8.150 nan 0.000 0.453 72 Y N -0.409 119.908 120.300 0.028 0.000 2.466 72 Y HA 0.090 4.640 4.550 -0.000 0.000 0.272 72 Y C 1.173 177.081 175.900 0.012 0.000 1.169 72 Y CA 0.661 58.771 58.100 0.017 0.000 1.285 72 Y CB 0.433 38.903 38.460 0.016 0.000 1.078 72 Y HN 0.418 nan 8.280 nan 0.000 0.523 73 D N -2.322 118.160 120.400 0.137 0.000 2.486 73 D HA 0.120 4.759 4.640 -0.002 0.000 0.243 73 D C 0.130 176.451 176.300 0.035 0.000 1.146 73 D CA 0.321 54.367 54.000 0.077 0.000 0.821 73 D CB 0.805 41.644 40.800 0.065 0.000 1.201 73 D HN 0.036 nan 8.370 nan 0.000 0.525 74 S N 0.027 115.743 115.700 0.027 0.000 2.541 74 S HA 0.276 4.745 4.470 -0.002 0.000 0.271 74 S C -0.276 174.323 174.600 -0.001 0.000 1.133 74 S CA -0.533 57.671 58.200 0.006 0.000 0.876 74 S CB 1.539 64.732 63.200 -0.011 0.000 1.105 74 S HN -0.209 nan 8.310 nan 0.000 0.470 75 N N 1.589 120.286 118.700 -0.005 0.000 2.336 75 N HA 0.105 4.844 4.740 -0.002 0.000 0.189 75 N C -0.164 175.337 175.510 -0.015 0.000 1.113 75 N CA 0.267 53.312 53.050 -0.010 0.000 0.858 75 N CB 0.175 38.658 38.487 -0.007 0.000 0.970 75 N HN 0.581 nan 8.380 nan 0.000 0.471 76 T N 1.874 116.417 114.554 -0.019 0.000 2.867 76 T HA 0.081 4.430 4.350 -0.002 0.000 0.297 76 T C 0.691 175.364 174.700 -0.045 0.000 0.989 76 T CA 0.264 62.346 62.100 -0.030 0.000 1.159 76 T CB 0.740 69.585 68.868 -0.037 0.000 0.928 76 T HN -0.006 nan 8.240 nan 0.000 0.538 77 R N 2.364 122.832 120.500 -0.054 0.000 2.294 77 R HA 0.517 4.856 4.340 -0.002 0.000 0.319 77 R C -0.726 175.504 176.300 -0.117 0.000 0.984 77 R CA -0.601 55.456 56.100 -0.071 0.000 0.861 77 R CB 1.183 31.449 30.300 -0.056 0.000 1.104 77 R HN 0.372 nan 8.270 nan 0.000 0.451 78 V N 4.241 124.052 119.914 -0.172 0.000 2.547 78 V HA 0.600 4.719 4.120 -0.002 0.000 0.299 78 V C -0.015 175.898 176.094 -0.303 0.000 1.040 78 V CA -0.777 61.336 62.300 -0.313 0.000 0.913 78 V CB 1.630 33.179 31.823 -0.457 0.000 0.992 78 V HN 0.853 nan 8.190 nan 0.000 0.449 79 R N 2.318 122.615 120.500 -0.338 0.000 2.663 79 R HA 0.512 4.851 4.340 -0.002 0.000 0.267 79 R C -1.291 174.909 176.300 -0.166 0.000 1.038 79 R CA -0.855 55.115 56.100 -0.216 0.000 0.886 79 R CB 1.696 31.921 30.300 -0.125 0.000 1.249 79 R HN 0.564 nan 8.270 nan 0.000 0.463 80 Q N 1.348 121.101 119.800 -0.079 0.000 2.306 80 Q HA 0.586 4.925 4.340 -0.002 0.000 0.241 80 Q C -0.858 175.128 176.000 -0.024 0.000 0.948 80 Q CA 0.259 56.065 55.803 0.005 0.000 0.886 80 Q CB 1.713 30.464 28.738 0.022 0.000 1.227 80 Q HN 0.868 nan 8.270 nan 0.000 0.457 85 Y N 1.081 121.374 120.300 -0.012 0.000 2.352 85 Y HA -0.032 4.517 4.550 -0.002 0.000 0.292 85 Y C 2.992 178.790 175.900 -0.170 0.000 1.136 85 Y CA 1.835 59.945 58.100 0.016 0.000 1.227 85 Y CB 0.296 38.846 38.460 0.149 0.000 0.991 85 Y HN 0.580 nan 8.280 nan 0.000 0.545 86 E N -0.139 119.880 120.200 -0.302 0.000 2.208 86 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 86 E C 0.781 177.151 176.600 -0.384 0.000 0.988 86 E CA 1.315 57.182 56.400 -0.888 0.000 0.828 86 E CB -0.555 28.808 29.700 -0.560 0.000 0.763 86 E HN 0.523 nan 8.360 nan 0.000 0.478 87 D N 1.472 121.753 120.400 -0.198 0.000 2.371 87 D HA -0.069 4.570 4.640 -0.002 0.000 0.221 87 D C 1.242 177.489 176.300 -0.088 0.000 0.986 87 D CA 1.566 55.493 54.000 -0.121 0.000 0.899 87 D CB 0.022 40.766 40.800 -0.093 0.000 0.902 87 D HN 0.417 nan 8.370 nan 0.000 0.530 88 T N -1.735 112.771 114.554 -0.079 0.000 3.144 88 T HA 0.341 4.690 4.350 -0.002 0.000 0.249 88 T C 0.827 175.511 174.700 -0.026 0.000 1.089 88 T CA -0.463 61.612 62.100 -0.041 0.000 0.989 88 T CB 0.112 68.974 68.868 -0.010 0.000 0.992 88 T HN 0.025 nan 8.240 nan 0.000 0.540 89 A N 0.675 123.478 122.820 -0.028 0.000 2.546 89 A HA 0.521 4.840 4.320 -0.002 0.000 0.243 89 A C 1.641 179.234 177.584 0.015 0.000 1.063 89 A CA 0.213 52.259 52.037 0.015 0.000 0.757 89 A CB -1.108 17.893 19.000 0.002 0.000 0.991 89 A HN 1.553 nan 8.150 nan 0.000 0.503 90 G N 2.147 110.970 108.800 0.038 0.000 2.147 90 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.244 90 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.244 90 G C 0.384 175.305 174.900 0.035 0.000 1.005 90 G CA 0.340 45.465 45.100 0.041 0.000 0.713 90 G HN 1.109 nan 8.290 nan 0.000 0.515 91 S N 0.155 115.866 115.700 0.019 0.000 2.549 91 S HA 0.336 4.805 4.470 -0.002 0.000 0.279 91 S C 1.129 175.771 174.600 0.070 0.000 1.321 91 S CA -0.154 58.053 58.200 0.012 0.000 1.054 91 S CB 1.021 64.185 63.200 -0.060 0.000 0.899 91 S HN 0.319 nan 8.310 nan 0.000 0.497 92 D N 1.366 121.810 120.400 0.072 0.000 2.197 92 D HA 0.074 4.713 4.640 -0.002 0.000 0.212 92 D C 0.186 176.563 176.300 0.129 0.000 0.963 92 D CA 1.046 55.105 54.000 0.098 0.000 0.864 92 D CB 0.331 41.174 40.800 0.071 0.000 1.009 92 D HN 0.250 nan 8.370 nan 0.000 0.479 93 V N 1.242 121.215 119.914 0.099 0.000 2.709 93 V HA 0.344 4.463 4.120 -0.002 0.000 0.308 93 V C -0.387 175.755 176.094 0.081 0.000 1.062 93 V CA -0.758 61.608 62.300 0.111 0.000 0.901 93 V CB 2.859 34.728 31.823 0.076 0.000 1.003 93 V HN -0.221 nan 8.190 nan 0.000 0.425 94 V N 4.676 124.657 119.914 0.112 0.000 2.444 94 V HA 0.486 4.605 4.120 -0.002 0.000 0.294 94 V C -0.356 175.778 176.094 0.068 0.000 1.022 94 V CA -0.712 61.618 62.300 0.050 0.000 0.850 94 V CB 1.925 33.724 31.823 -0.040 0.000 0.992 94 V HN 0.582 nan 8.190 nan 0.000 0.426 95 V N 6.365 126.297 119.914 0.030 0.000 2.383 95 V HA 0.474 4.593 4.120 -0.002 0.000 0.275 95 V C -0.081 176.017 176.094 0.005 0.000 1.036 95 V CA -0.247 62.059 62.300 0.010 0.000 0.889 95 V CB 1.352 33.158 31.823 -0.029 0.000 0.985 95 V HN 0.688 nan 8.190 nan 0.000 0.459 96 I N 4.958 125.543 120.570 0.026 0.000 2.354 96 I HA 0.334 4.503 4.170 -0.002 0.000 0.286 96 I C 0.984 177.109 176.117 0.013 0.000 1.007 96 I CA -0.090 61.230 61.300 0.034 0.000 1.167 96 I CB 1.886 39.931 38.000 0.075 0.000 1.320 96 I HN 0.769 nan 8.210 nan 0.000 0.458 97 T N 1.462 116.008 114.554 -0.013 0.000 3.043 97 T HA 0.369 4.718 4.350 -0.002 0.000 0.272 97 T C 0.721 175.416 174.700 -0.009 0.000 0.990 97 T CA -0.184 61.901 62.100 -0.024 0.000 0.897 97 T CB 0.371 69.196 68.868 -0.071 0.000 1.111 97 T HN 0.483 nan 8.240 nan 0.000 0.529 98 A N 0.516 123.339 122.820 0.004 0.000 2.466 98 A HA 0.698 5.017 4.320 -0.002 0.000 0.238 98 A C 0.828 178.427 177.584 0.026 0.000 1.074 98 A CA 0.331 52.375 52.037 0.013 0.000 0.774 98 A CB -0.473 18.546 19.000 0.032 0.000 1.015 98 A HN 1.353 nan 8.150 nan 0.000 0.498 99 G N -0.199 108.612 108.800 0.020 0.000 2.361 99 G HA2 0.471 4.430 3.960 -0.002 0.000 0.299 99 G HA3 0.471 4.430 3.960 -0.002 0.000 0.299 99 G C -0.699 174.209 174.900 0.014 0.000 1.544 99 G CA -0.373 44.742 45.100 0.024 0.000 0.860 99 G HN 1.452 nan 8.290 nan 0.000 0.610 100 I N 0.320 120.898 120.570 0.014 0.000 2.352 100 I HA 0.510 4.679 4.170 -0.002 0.000 0.290 100 I C -1.876 174.243 176.117 0.004 0.000 1.036 100 I CA -1.951 59.353 61.300 0.007 0.000 1.336 100 I CB 1.219 39.223 38.000 0.007 0.000 1.407 100 I HN 0.226 nan 8.210 nan 0.000 0.497 101 P HA 0.131 nan 4.420 nan 0.000 0.272 101 P C -0.633 176.665 177.300 -0.004 0.000 1.223 101 P CA -0.427 62.671 63.100 -0.003 0.000 0.784 101 P CB 0.909 32.605 31.700 -0.007 0.000 0.923 102 R N 0.979 121.476 120.500 -0.005 0.000 2.543 102 R HA 0.178 4.517 4.340 -0.002 0.000 0.277 102 R C 0.647 176.942 176.300 -0.008 0.000 1.074 102 R CA -0.115 55.981 56.100 -0.007 0.000 1.076 102 R CB 0.551 30.846 30.300 -0.008 0.000 0.993 102 R HN 0.549 nan 8.270 nan 0.000 0.459 106 G N 0.629 109.423 108.800 -0.010 0.000 2.159 106 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.256 106 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.256 106 G C 0.059 174.952 174.900 -0.012 0.000 0.977 106 G CA 0.692 45.785 45.100 -0.010 0.000 0.652 106 G HN 0.951 nan 8.290 nan 0.000 0.531 107 Q N 1.416 121.209 119.800 -0.012 0.000 2.290 107 Q HA 0.560 4.899 4.340 -0.002 0.000 0.259 107 Q C 0.963 176.954 176.000 -0.016 0.000 0.941 107 Q CA 0.066 55.861 55.803 -0.014 0.000 0.912 107 Q CB 0.830 29.560 28.738 -0.013 0.000 1.244 107 Q HN 0.515 nan 8.270 nan 0.000 0.441 108 T N 0.585 115.129 114.554 -0.018 0.000 2.860 108 T HA 0.110 4.459 4.350 -0.002 0.000 0.299 108 T C 0.986 175.674 174.700 -0.020 0.000 1.045 108 T CA -0.401 61.688 62.100 -0.019 0.000 1.071 108 T CB 1.191 70.046 68.868 -0.021 0.000 0.985 108 T HN 0.851 nan 8.240 nan 0.000 0.537 109 R N 0.691 121.179 120.500 -0.021 0.000 2.073 109 R HA -0.072 4.267 4.340 -0.002 0.000 0.234 109 R C 2.448 178.736 176.300 -0.021 0.000 1.134 109 R CA 1.949 58.037 56.100 -0.020 0.000 0.952 109 R CB -0.640 29.647 30.300 -0.022 0.000 0.850 109 R HN 0.910 nan 8.270 nan 0.000 0.433 110 I N -1.581 118.974 120.570 -0.025 0.000 2.454 110 I HA -0.171 3.998 4.170 -0.002 0.000 0.254 110 I C 1.571 177.663 176.117 -0.041 0.000 1.156 110 I CA 1.939 63.219 61.300 -0.033 0.000 1.433 110 I CB -0.511 37.466 38.000 -0.037 0.000 1.082 110 I HN 0.112 nan 8.210 nan 0.000 0.432 111 D N 1.265 121.644 120.400 -0.034 0.000 2.149 111 D HA -0.180 4.459 4.640 -0.002 0.000 0.201 111 D C 2.055 178.336 176.300 -0.033 0.000 0.972 111 D CA 0.921 54.900 54.000 -0.035 0.000 0.835 111 D CB 0.037 40.820 40.800 -0.028 0.000 0.966 111 D HN 0.350 nan 8.370 nan 0.000 0.476 112 L N 0.203 121.412 121.223 -0.024 0.000 2.083 112 L HA 0.038 4.378 4.340 -0.002 0.000 0.209 112 L C 2.037 178.895 176.870 -0.020 0.000 1.083 112 L CA 1.850 56.680 54.840 -0.017 0.000 0.752 112 L CB -0.717 41.336 42.059 -0.010 0.000 0.899 112 L HN 0.070 nan 8.230 nan 0.000 0.433 113 A N -0.621 122.183 122.820 -0.027 0.000 1.898 113 A HA -0.010 4.309 4.320 -0.002 0.000 0.216 113 A C 2.328 179.867 177.584 -0.074 0.000 1.181 113 A CA 1.323 53.339 52.037 -0.034 0.000 0.620 113 A CB -1.482 17.499 19.000 -0.031 0.000 0.819 113 A HN 0.501 nan 8.150 nan 0.000 0.442 114 G N -0.266 108.483 108.800 -0.084 0.000 2.408 114 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 114 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 114 G C 1.097 175.951 174.900 -0.076 0.000 1.150 114 G CA 1.162 46.198 45.100 -0.107 0.000 0.776 114 G HN 0.445 nan 8.290 nan 0.000 0.542 115 D N 0.605 120.977 120.400 -0.047 0.000 2.178 115 D HA -0.057 4.582 4.640 -0.002 0.000 0.202 115 D C 2.102 178.393 176.300 -0.016 0.000 0.974 115 D CA 0.614 54.597 54.000 -0.027 0.000 0.841 115 D CB -0.103 40.687 40.800 -0.017 0.000 0.953 115 D HN 0.223 nan 8.370 nan 0.000 0.478 116 N N 0.214 118.906 118.700 -0.014 0.000 2.392 116 N HA 0.057 4.796 4.740 -0.002 0.000 0.177 116 N C 1.680 177.207 175.510 0.028 0.000 1.066 116 N CA 0.374 53.431 53.050 0.013 0.000 0.895 116 N CB 0.387 38.889 38.487 0.025 0.000 0.988 116 N HN 0.032 nan 8.380 nan 0.000 0.457 117 A N 2.706 125.506 122.820 -0.033 0.000 1.917 117 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 117 A C -0.176 177.486 177.584 0.130 0.000 1.182 117 A CA 1.493 53.494 52.037 -0.061 0.000 0.633 117 A CB -1.397 17.305 19.000 -0.497 0.000 0.819 117 A HN 0.236 nan 8.150 nan 0.000 0.448 118 P HA -0.082 nan 4.420 nan 0.000 0.217 118 P C 1.611 178.956 177.300 0.075 0.000 1.151 118 P CA 0.878 64.028 63.100 0.084 0.000 0.828 118 P CB -0.171 31.551 31.700 0.037 0.000 0.788 119 I N -0.797 119.811 120.570 0.062 0.000 2.226 119 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 119 I C 2.646 178.806 176.117 0.072 0.000 1.100 119 I CA 1.411 62.746 61.300 0.057 0.000 1.374 119 I CB -0.607 37.424 38.000 0.051 0.000 1.057 119 I HN -0.107 nan 8.210 nan 0.000 0.413 120 M N 0.132 119.793 119.600 0.101 0.000 2.117 120 M HA -0.189 4.290 4.480 -0.002 0.000 0.262 120 M C 2.176 178.524 176.300 0.080 0.000 1.065 120 M CA 1.707 57.073 55.300 0.110 0.000 1.114 120 M CB -1.170 31.527 32.600 0.161 0.000 1.361 120 M HN 0.264 nan 8.290 nan 0.000 0.408 121 E N 0.223 120.478 120.200 0.092 0.000 2.049 121 E HA -0.259 4.090 4.350 -0.002 0.000 0.198 121 E C 1.704 178.301 176.600 -0.006 0.000 1.007 121 E CA 1.783 58.198 56.400 0.025 0.000 0.809 121 E CB -0.315 29.413 29.700 0.046 0.000 0.749 121 E HN 0.470 nan 8.360 nan 0.000 0.450 122 D N 0.660 121.059 120.400 -0.001 0.000 2.117 122 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 122 D C 1.942 178.180 176.300 -0.103 0.000 0.987 122 D CA 0.837 54.810 54.000 -0.045 0.000 0.829 122 D CB -0.128 40.659 40.800 -0.022 0.000 0.961 122 D HN 0.105 nan 8.370 nan 0.000 0.460 123 I N 0.136 120.676 120.570 -0.049 0.000 2.179 123 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 123 I C 2.598 178.657 176.117 -0.097 0.000 1.088 123 I CA 1.116 62.375 61.300 -0.068 0.000 1.357 123 I CB -0.345 37.709 38.000 0.090 0.000 1.051 123 I HN 0.157 nan 8.210 nan 0.000 0.409 124 Q N 0.096 119.893 119.800 -0.006 0.000 2.135 124 Q HA -0.243 4.096 4.340 -0.002 0.000 0.204 124 Q C 2.315 178.309 176.000 -0.011 0.000 0.981 124 Q CA 2.013 57.841 55.803 0.042 0.000 0.856 124 Q CB -0.026 28.743 28.738 0.051 0.000 0.902 124 Q HN 0.390 nan 8.270 nan 0.000 0.425 125 S N -0.862 114.792 115.700 -0.076 0.000 2.383 125 S HA -0.100 4.369 4.470 -0.002 0.000 0.227 125 S C 1.970 176.464 174.600 -0.176 0.000 1.026 125 S CA 1.415 59.554 58.200 -0.101 0.000 0.981 125 S CB -0.128 63.014 63.200 -0.097 0.000 0.818 125 S HN 0.409 nan 8.310 nan 0.000 0.472 126 S N 1.437 116.947 115.700 -0.316 0.000 2.355 126 S HA 0.068 4.537 4.470 -0.002 0.000 0.222 126 S C 1.776 176.197 174.600 -0.298 0.000 1.031 126 S CA 1.298 59.195 58.200 -0.504 0.000 0.993 126 S CB -0.472 61.934 63.200 -1.324 0.000 0.859 126 S HN 0.466 nan 8.310 nan 0.000 0.453 127 L N 1.394 122.503 121.223 -0.191 0.000 2.046 127 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 127 L C 2.061 178.938 176.870 0.012 0.000 1.077 127 L CA 1.097 55.919 54.840 -0.029 0.000 0.747 127 L CB -0.672 41.326 42.059 -0.101 0.000 0.896 127 L HN 0.188 nan 8.230 nan 0.000 0.432 128 D N -0.228 120.208 120.400 0.059 0.000 2.218 128 D HA -0.222 4.417 4.640 -0.002 0.000 0.204 128 D C 2.020 178.308 176.300 -0.019 0.000 0.976 128 D CA 0.947 55.008 54.000 0.101 0.000 0.853 128 D CB -0.044 40.792 40.800 0.061 0.000 0.939 128 D HN 0.390 nan 8.370 nan 0.000 0.481 129 E N -0.243 119.858 120.200 -0.166 0.000 2.204 129 E HA -0.169 4.181 4.350 -0.002 0.000 0.195 129 E C 0.811 177.193 176.600 -0.363 0.000 0.990 129 E CA 0.843 57.045 56.400 -0.331 0.000 0.821 129 E CB 0.181 29.548 29.700 -0.555 0.000 0.750 129 E HN 0.423 nan 8.360 nan 0.000 0.477 130 H N -0.897 118.189 119.070 0.026 0.000 2.672 130 H HA 0.333 4.888 4.556 -0.001 0.000 0.277 130 H C 0.173 175.522 175.328 0.035 0.000 1.074 130 H CA -0.147 55.919 56.048 0.029 0.000 1.173 130 H CB 0.486 30.266 29.762 0.031 0.000 1.558 130 H HN 0.066 nan 8.280 nan 0.000 0.539 131 N N 0.884 119.672 118.700 0.146 0.000 3.387 131 N HA 0.028 4.767 4.740 -0.002 0.000 0.322 131 N C -0.907 174.733 175.510 0.216 0.000 1.588 131 N CA -0.500 52.657 53.050 0.179 0.000 0.778 131 N CB 1.926 40.505 38.487 0.152 0.000 1.883 131 N HN 0.119 nan 8.380 nan 0.000 0.628 132 D N -0.184 120.292 120.400 0.127 0.000 2.264 132 D HA 0.347 4.986 4.640 -0.002 0.000 0.249 132 D C -0.699 175.665 176.300 0.106 0.000 1.070 132 D CA 0.242 54.238 54.000 -0.005 0.000 0.912 132 D CB 0.798 41.567 40.800 -0.052 0.000 1.193 132 D HN 0.494 nan 8.370 nan 0.000 0.427 133 Y N -2.176 118.142 120.300 0.030 0.000 2.725 133 Y HA 0.566 5.115 4.550 -0.002 0.000 0.333 133 Y C -1.313 174.607 175.900 0.032 0.000 1.242 133 Y CA -1.526 56.594 58.100 0.033 0.000 1.059 133 Y CB 0.724 39.209 38.460 0.042 0.000 1.306 133 Y HN 0.207 nan 8.280 nan 0.000 0.454 134 I N 2.651 123.350 120.570 0.214 0.000 2.336 134 I HA 0.507 4.676 4.170 -0.002 0.000 0.292 134 I C -0.368 175.894 176.117 0.243 0.000 0.991 134 I CA -0.541 60.834 61.300 0.125 0.000 1.227 134 I CB 1.761 39.813 38.000 0.088 0.000 1.366 134 I HN 0.698 nan 8.210 nan 0.000 0.466 135 S N 7.175 122.988 115.700 0.188 0.000 2.475 135 S HA 0.669 5.138 4.470 -0.002 0.000 0.298 135 S C -0.685 173.986 174.600 0.119 0.000 1.119 135 S CA -0.824 57.502 58.200 0.211 0.000 1.085 135 S CB 1.739 65.091 63.200 0.252 0.000 1.028 135 S HN 0.566 nan 8.310 nan 0.000 0.489 136 L N 2.975 124.261 121.223 0.104 0.000 2.345 136 L HA 0.431 4.770 4.340 -0.002 0.000 0.274 136 L C -0.789 176.131 176.870 0.083 0.000 0.999 136 L CA -0.193 54.699 54.840 0.087 0.000 0.849 136 L CB 1.594 43.694 42.059 0.068 0.000 1.220 136 L HN 0.837 nan 8.230 nan 0.000 0.422 137 T N 0.792 115.405 114.554 0.099 0.000 2.795 137 T HA 0.248 4.597 4.350 -0.002 0.000 0.282 137 T C 1.034 175.806 174.700 0.120 0.000 0.980 137 T CA -0.319 61.838 62.100 0.095 0.000 1.012 137 T CB 1.567 70.493 68.868 0.097 0.000 0.936 137 T HN 0.719 nan 8.240 nan 0.000 0.457 138 T N -0.901 113.705 114.554 0.087 0.000 2.990 138 T HA 0.130 4.479 4.350 -0.002 0.000 0.250 138 T C 0.956 175.720 174.700 0.107 0.000 1.041 138 T CA -0.312 61.858 62.100 0.116 0.000 1.010 138 T CB 0.053 68.936 68.868 0.025 0.000 1.003 138 T HN 0.392 nan 8.240 nan 0.000 0.499 139 S N 3.542 119.290 115.700 0.080 0.000 2.702 139 S HA 0.064 4.534 4.470 -0.002 0.000 0.314 139 S C 0.133 174.790 174.600 0.095 0.000 1.244 139 S CA -0.190 58.056 58.200 0.076 0.000 1.058 139 S CB -0.298 62.945 63.200 0.072 0.000 0.783 139 S HN 0.719 nan 8.310 nan 0.000 0.503 140 N N 3.509 122.260 118.700 0.086 0.000 2.498 140 N HA 0.343 5.082 4.740 -0.002 0.000 0.287 140 N C -2.632 172.913 175.510 0.060 0.000 1.097 140 N CA -1.854 51.249 53.050 0.088 0.000 0.973 140 N CB 0.704 39.239 38.487 0.080 0.000 1.153 140 N HN 0.213 nan 8.380 nan 0.000 0.472 141 P HA 0.036 nan 4.420 nan 0.000 0.286 141 P C 1.076 178.437 177.300 0.100 0.000 1.321 141 P CA -0.437 62.706 63.100 0.071 0.000 0.790 141 P CB 0.953 32.678 31.700 0.042 0.000 0.897 142 V N 1.585 121.581 119.914 0.137 0.000 2.282 142 V HA -0.265 3.854 4.120 -0.002 0.000 0.249 142 V C 1.776 177.933 176.094 0.105 0.000 1.057 142 V CA 1.877 64.253 62.300 0.127 0.000 1.032 142 V CB -1.446 30.457 31.823 0.134 0.000 0.645 142 V HN 0.328 nan 8.190 nan 0.000 0.447 143 D N 0.546 121.007 120.400 0.103 0.000 2.133 143 D HA -0.155 4.484 4.640 -0.002 0.000 0.195 143 D C 2.200 178.560 176.300 0.099 0.000 0.997 143 D CA 2.105 56.155 54.000 0.084 0.000 0.840 143 D CB -0.086 40.770 40.800 0.094 0.000 0.947 143 D HN 0.472 nan 8.370 nan 0.000 0.452 144 L N 0.233 121.532 121.223 0.127 0.000 2.162 144 L HA -0.035 4.304 4.340 -0.002 0.000 0.205 144 L C 2.627 179.630 176.870 0.220 0.000 1.086 144 L CA 0.277 55.233 54.840 0.194 0.000 0.778 144 L CB -0.175 41.986 42.059 0.169 0.000 0.928 144 L HN -0.001 nan 8.230 nan 0.000 0.446 145 L N -0.203 121.117 121.223 0.162 0.000 2.056 145 L HA -0.205 4.134 4.340 -0.002 0.000 0.207 145 L C 2.280 179.260 176.870 0.185 0.000 1.078 145 L CA 1.471 56.416 54.840 0.176 0.000 0.749 145 L CB -0.560 41.575 42.059 0.127 0.000 0.901 145 L HN 0.359 nan 8.230 nan 0.000 0.433 146 N N 0.461 119.241 118.700 0.134 0.000 2.166 146 N HA -0.238 4.501 4.740 -0.002 0.000 0.186 146 N C 1.989 177.563 175.510 0.106 0.000 1.019 146 N CA 1.163 54.277 53.050 0.105 0.000 0.856 146 N CB -0.033 38.493 38.487 0.064 0.000 0.993 146 N HN 0.098 nan 8.380 nan 0.000 0.426 147 R N -1.055 119.499 120.500 0.089 0.000 2.075 147 R HA -0.190 4.149 4.340 -0.002 0.000 0.232 147 R C 2.087 178.446 176.300 0.097 0.000 1.126 147 R CA 1.500 57.611 56.100 0.019 0.000 0.963 147 R CB -0.485 29.721 30.300 -0.158 0.000 0.858 147 R HN 0.400 nan 8.270 nan 0.000 0.435 148 H N 0.633 119.806 119.070 0.172 0.000 2.319 148 H HA -0.110 4.445 4.556 -0.002 0.000 0.299 148 H C 1.903 177.311 175.328 0.132 0.000 1.092 148 H CA 2.206 58.422 56.048 0.280 0.000 1.302 148 H CB -0.325 29.610 29.762 0.289 0.000 1.373 148 H HN 0.181 nan 8.280 nan 0.000 0.497 149 L N -0.852 120.430 121.223 0.098 0.000 2.081 149 L HA -0.245 4.094 4.340 -0.002 0.000 0.212 149 L C 2.306 179.163 176.870 -0.022 0.000 1.080 149 L CA 1.697 56.542 54.840 0.007 0.000 0.754 149 L CB -0.625 41.480 42.059 0.077 0.000 0.893 149 L HN 0.356 nan 8.230 nan 0.000 0.433 150 Y N 0.776 121.033 120.300 -0.073 0.000 2.133 150 Y HA -0.210 4.339 4.550 -0.002 0.000 0.287 150 Y C 2.572 178.409 175.900 -0.105 0.000 1.134 150 Y CA 1.478 59.521 58.100 -0.095 0.000 1.133 150 Y CB -0.137 38.259 38.460 -0.106 0.000 0.987 150 Y HN 0.099 nan 8.280 nan 0.000 0.502 151 E N 0.743 120.731 120.200 -0.353 0.000 2.023 151 E HA -0.240 4.109 4.350 -0.002 0.000 0.196 151 E C 2.426 178.817 176.600 -0.349 0.000 1.003 151 E CA 1.503 57.672 56.400 -0.385 0.000 0.809 151 E CB -1.025 28.647 29.700 -0.047 0.000 0.755 151 E HN 0.564 nan 8.360 nan 0.000 0.449 152 A N 1.624 124.253 122.820 -0.318 0.000 2.067 152 A HA 0.048 4.367 4.320 -0.002 0.000 0.219 152 A C 1.568 179.013 177.584 -0.231 0.000 1.158 152 A CA 1.313 53.178 52.037 -0.288 0.000 0.661 152 A CB -0.664 18.090 19.000 -0.410 0.000 0.801 152 A HN 0.229 nan 8.150 nan 0.000 0.452 153 G N -1.546 107.105 108.800 -0.249 0.000 2.543 153 G HA2 0.411 4.370 3.960 -0.002 0.000 0.290 153 G HA3 0.411 4.370 3.960 -0.002 0.000 0.290 153 G C -0.212 174.557 174.900 -0.219 0.000 1.310 153 G CA -0.013 44.972 45.100 -0.191 0.000 1.025 153 G HN 0.195 nan 8.290 nan 0.000 0.502 154 D N -0.768 119.538 120.400 -0.157 0.000 2.469 154 D HA 0.105 4.744 4.640 -0.002 0.000 0.215 154 D C 0.671 176.908 176.300 -0.105 0.000 1.154 154 D CA -0.022 53.897 54.000 -0.135 0.000 0.832 154 D CB 0.989 41.733 40.800 -0.094 0.000 1.008 154 D HN 0.199 nan 8.370 nan 0.000 0.506 155 R N 0.712 121.149 120.500 -0.105 0.000 2.500 155 R HA 0.374 4.713 4.340 -0.002 0.000 0.275 155 R C 0.277 176.608 176.300 0.052 0.000 1.051 155 R CA -0.265 55.793 56.100 -0.071 0.000 1.088 155 R CB 1.233 31.440 30.300 -0.155 0.000 1.063 155 R HN -0.156 nan 8.270 nan 0.000 0.511 156 S N 1.509 117.233 115.700 0.040 0.000 2.576 156 S HA 0.019 4.488 4.470 -0.002 0.000 0.276 156 S C 1.434 176.066 174.600 0.052 0.000 1.339 156 S CA -0.523 57.729 58.200 0.087 0.000 1.039 156 S CB 1.030 64.238 63.200 0.013 0.000 0.902 156 S HN 0.651 nan 8.310 nan 0.000 0.516 157 R N 1.873 122.337 120.500 -0.061 0.000 2.154 157 R HA -0.211 4.128 4.340 -0.002 0.000 0.248 157 R C 0.879 177.067 176.300 -0.187 0.000 1.155 157 R CA 1.847 57.749 56.100 -0.329 0.000 0.979 157 R CB -0.498 29.440 30.300 -0.603 0.000 0.869 157 R HN 0.479 nan 8.270 nan 0.000 0.452 158 E N 0.810 120.939 120.200 -0.119 0.000 2.160 158 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 158 E C 2.069 178.628 176.600 -0.068 0.000 0.991 158 E CA 1.649 57.995 56.400 -0.089 0.000 0.810 158 E CB -0.114 29.549 29.700 -0.062 0.000 0.742 158 E HN 0.373 nan 8.360 nan 0.000 0.466 159 Q N -0.599 119.165 119.800 -0.060 0.000 2.424 159 Q HA 0.135 4.474 4.340 -0.002 0.000 0.204 159 Q C 0.312 176.288 176.000 -0.040 0.000 0.933 159 Q CA 0.319 56.091 55.803 -0.052 0.000 0.929 159 Q CB 0.624 29.310 28.738 -0.087 0.000 1.037 159 Q HN 0.121 nan 8.270 nan 0.000 0.511 160 V N 2.140 122.033 119.914 -0.035 0.000 2.277 160 V HA 0.414 4.533 4.120 -0.002 0.000 0.269 160 V C -0.222 175.858 176.094 -0.023 0.000 1.036 160 V CA -0.315 61.985 62.300 -0.001 0.000 0.821 160 V CB 0.411 32.269 31.823 0.058 0.000 1.052 160 V HN 0.359 nan 8.190 nan 0.000 0.462 161 I N 3.579 124.151 120.570 0.003 0.000 2.354 161 I HA 0.614 4.783 4.170 -0.002 0.000 0.292 161 I C 0.900 177.031 176.117 0.023 0.000 0.989 161 I CA -0.350 60.946 61.300 -0.007 0.000 1.188 161 I CB 1.806 39.807 38.000 0.002 0.000 1.342 161 I HN 0.604 nan 8.210 nan 0.000 0.457 162 G N 5.444 114.241 108.800 -0.004 0.000 2.322 162 G HA2 0.447 4.406 3.960 -0.002 0.000 0.309 162 G HA3 0.447 4.406 3.960 -0.002 0.000 0.309 162 G C -1.137 173.769 174.900 0.010 0.000 1.121 162 G CA -0.309 44.803 45.100 0.021 0.000 0.886 162 G HN 0.459 nan 8.290 nan 0.000 0.447 163 F N 2.762 122.667 119.950 -0.076 0.000 2.394 163 F HA 0.618 5.144 4.527 -0.001 0.000 0.340 163 F C 0.919 176.573 175.800 -0.242 0.000 1.105 163 F CA 0.968 58.894 58.000 -0.124 0.000 1.124 163 F CB 1.920 40.865 39.000 -0.092 0.000 1.145 163 F HN 0.671 nan 8.300 nan 0.000 0.505 164 G N 2.966 111.014 108.800 -1.255 0.000 4.316 164 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.196 164 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.196 164 G C 1.267 175.607 174.900 -0.934 0.000 1.059 164 G CA 0.206 44.525 45.100 -1.301 0.000 0.917 164 G HN 1.058 nan 8.290 nan 0.000 0.309 165 G N 1.094 109.543 108.800 -0.585 0.000 2.503 165 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.221 165 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.221 165 G C 1.672 176.369 174.900 -0.337 0.000 1.131 165 G CA 2.032 46.924 45.100 -0.347 0.000 0.756 165 G HN 0.673 nan 8.290 nan 0.000 0.572 166 R N -0.021 120.171 120.500 -0.513 0.000 2.189 166 R HA 0.119 4.458 4.340 -0.002 0.000 0.218 166 R C 2.198 178.418 176.300 -0.132 0.000 1.074 166 R CA 1.125 57.058 56.100 -0.278 0.000 0.991 166 R CB -0.481 29.693 30.300 -0.210 0.000 0.883 166 R HN 0.394 nan 8.270 nan 0.000 0.457 167 L N -0.063 121.009 121.223 -0.252 0.000 2.127 167 L HA 0.088 4.427 4.340 -0.002 0.000 0.203 167 L C 1.083 177.986 176.870 0.056 0.000 1.080 167 L CA 1.740 56.602 54.840 0.035 0.000 0.768 167 L CB -0.413 41.725 42.059 0.131 0.000 0.924 167 L HN 0.080 nan 8.230 nan 0.000 0.444 168 D N -0.237 120.165 120.400 0.004 0.000 2.123 168 D HA -0.173 4.466 4.640 -0.002 0.000 0.196 168 D C 2.147 178.486 176.300 0.065 0.000 0.992 168 D CA 1.747 55.777 54.000 0.049 0.000 0.833 168 D CB -0.182 40.630 40.800 0.020 0.000 0.954 168 D HN 0.389 nan 8.370 nan 0.000 0.455 169 S N 0.630 116.358 115.700 0.047 0.000 2.402 169 S HA -0.062 4.407 4.470 -0.002 0.000 0.229 169 S C 2.118 176.834 174.600 0.192 0.000 1.021 169 S CA 0.878 59.161 58.200 0.139 0.000 0.974 169 S CB -0.098 63.161 63.200 0.097 0.000 0.800 169 S HN 0.376 nan 8.310 nan 0.000 0.484 170 A N 2.172 125.087 122.820 0.157 0.000 1.898 170 A HA -0.079 4.240 4.320 -0.002 0.000 0.216 170 A C 2.176 179.889 177.584 0.216 0.000 1.181 170 A CA 1.122 53.264 52.037 0.176 0.000 0.620 170 A CB -0.415 18.686 19.000 0.168 0.000 0.819 170 A HN 0.396 nan 8.150 nan 0.000 0.442 171 R N -1.944 118.686 120.500 0.218 0.000 2.081 171 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 171 R C 1.996 178.479 176.300 0.304 0.000 1.131 171 R CA 1.490 57.745 56.100 0.259 0.000 0.960 171 R CB -0.522 29.902 30.300 0.206 0.000 0.856 171 R HN 0.530 nan 8.270 nan 0.000 0.436 172 F N 2.064 122.055 119.950 0.069 0.000 2.095 172 F HA -0.179 4.347 4.527 -0.002 0.000 0.298 172 F C 2.130 177.957 175.800 0.045 0.000 1.104 172 F CA 1.526 59.532 58.000 0.011 0.000 1.232 172 F CB -0.195 38.765 39.000 -0.066 0.000 0.987 172 F HN -0.140 nan 8.300 nan 0.000 0.475 173 R N -1.572 118.995 120.500 0.111 0.000 2.075 173 R HA -0.224 4.115 4.340 -0.002 0.000 0.232 173 R C 2.196 178.542 176.300 0.078 0.000 1.126 173 R CA 1.651 57.755 56.100 0.006 0.000 0.963 173 R CB -1.147 29.198 30.300 0.075 0.000 0.858 173 R HN 0.403 nan 8.270 nan 0.000 0.435 174 Y N 2.074 122.408 120.300 0.056 0.000 2.128 174 Y HA -0.240 4.309 4.550 -0.002 0.000 0.284 174 Y C 2.149 178.092 175.900 0.072 0.000 1.154 174 Y CA 1.534 59.674 58.100 0.068 0.000 1.149 174 Y CB -0.501 38.011 38.460 0.086 0.000 0.976 174 Y HN -0.097 nan 8.280 nan 0.000 0.505 175 V N -1.438 118.366 119.914 -0.183 0.000 2.515 175 V HA -0.208 3.911 4.120 -0.002 0.000 0.250 175 V C 2.307 178.335 176.094 -0.110 0.000 1.058 175 V CA 1.790 63.947 62.300 -0.239 0.000 1.064 175 V CB -1.186 30.628 31.823 -0.015 0.000 0.675 175 V HN 0.437 nan 8.190 nan 0.000 0.461 176 L N 1.971 123.153 121.223 -0.068 0.000 2.017 176 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 176 L C 3.078 180.049 176.870 0.167 0.000 1.073 176 L CA 2.155 57.035 54.840 0.067 0.000 0.745 176 L CB -0.773 41.196 42.059 -0.151 0.000 0.894 176 L HN 0.620 nan 8.230 nan 0.000 0.432 177 S N -1.059 114.662 115.700 0.036 0.000 2.419 177 S HA -0.175 4.294 4.470 -0.002 0.000 0.233 177 S C 1.776 176.394 174.600 0.031 0.000 1.016 177 S CA 0.970 59.209 58.200 0.064 0.000 0.974 177 S CB -0.286 62.954 63.200 0.067 0.000 0.786 177 S HN 0.385 nan 8.310 nan 0.000 0.492 178 E N 1.297 121.436 120.200 -0.101 0.000 2.046 178 E HA -0.077 4.272 4.350 -0.002 0.000 0.190 178 E C 2.171 178.736 176.600 -0.058 0.000 0.982 178 E CA 1.343 57.669 56.400 -0.123 0.000 0.800 178 E CB -0.467 29.066 29.700 -0.278 0.000 0.756 178 E HN 0.673 nan 8.360 nan 0.000 0.449 179 E N 0.298 120.469 120.200 -0.049 0.000 2.077 179 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 179 E C 1.561 178.009 176.600 -0.254 0.000 0.989 179 E CA 1.132 57.451 56.400 -0.136 0.000 0.800 179 E CB -0.311 29.312 29.700 -0.128 0.000 0.746 179 E HN 0.170 nan 8.360 nan 0.000 0.452 180 F N 0.222 120.165 119.950 -0.010 0.000 2.789 180 F HA 0.163 4.689 4.527 -0.002 0.000 0.300 180 F C 0.583 176.376 175.800 -0.011 0.000 1.132 180 F CA 0.677 58.672 58.000 -0.008 0.000 1.404 180 F CB 0.044 39.041 39.000 -0.005 0.000 1.114 180 F HN -0.034 nan 8.300 nan 0.000 0.584 181 D N 0.487 120.956 120.400 0.115 0.000 2.699 181 D HA -0.174 4.465 4.640 -0.002 0.000 0.239 181 D C -0.283 176.072 176.300 0.092 0.000 1.136 181 D CA 0.638 54.683 54.000 0.074 0.000 0.668 181 D CB -0.873 39.951 40.800 0.041 0.000 1.060 181 D HN 0.310 nan 8.370 nan 0.000 0.429 182 A N 0.037 122.923 122.820 0.110 0.000 2.386 182 A HA 0.823 5.142 4.320 -0.002 0.000 0.308 182 A C -2.590 175.032 177.584 0.063 0.000 1.128 182 A CA -1.441 50.643 52.037 0.079 0.000 0.789 182 A CB 1.326 20.369 19.000 0.072 0.000 1.325 182 A HN 0.121 nan 8.150 nan 0.000 0.437 183 P HA 0.112 nan 4.420 nan 0.000 0.268 183 P C 0.942 178.272 177.300 0.050 0.000 1.204 183 P CA -0.113 63.016 63.100 0.048 0.000 0.768 183 P CB 0.929 32.650 31.700 0.034 0.000 0.842 184 V N 3.621 123.578 119.914 0.072 0.000 2.594 184 V HA -0.251 3.868 4.120 -0.002 0.000 0.253 184 V C 1.688 177.812 176.094 0.051 0.000 1.069 184 V CA 1.956 64.302 62.300 0.077 0.000 1.082 184 V CB -0.733 31.169 31.823 0.132 0.000 0.680 184 V HN 0.553 nan 8.190 nan 0.000 0.469 185 Q N -0.433 119.392 119.800 0.043 0.000 2.515 185 Q HA -0.055 4.284 4.340 -0.002 0.000 0.212 185 Q C 1.004 177.015 176.000 0.017 0.000 0.970 185 Q CA 0.738 56.560 55.803 0.032 0.000 0.941 185 Q CB -0.058 28.696 28.738 0.027 0.000 0.998 185 Q HN 0.600 nan 8.270 nan 0.000 0.518 186 N N -0.705 118.001 118.700 0.010 0.000 2.230 186 N HA 0.067 4.806 4.740 -0.002 0.000 0.202 186 N C -0.994 174.495 175.510 -0.035 0.000 1.119 186 N CA 0.153 53.198 53.050 -0.009 0.000 0.851 186 N CB 1.147 39.630 38.487 -0.006 0.000 0.990 186 N HN -0.118 nan 8.380 nan 0.000 0.497 187 V N 0.739 120.635 119.914 -0.030 0.000 2.448 187 V HA 0.311 4.430 4.120 -0.002 0.000 0.295 187 V C -0.114 175.952 176.094 -0.046 0.000 1.025 187 V CA -0.954 61.305 62.300 -0.069 0.000 0.859 187 V CB 2.165 33.945 31.823 -0.071 0.000 0.988 187 V HN 0.054 nan 8.190 nan 0.000 0.431 188 E N 3.328 123.490 120.200 -0.064 0.000 2.114 188 E HA 0.674 5.023 4.350 -0.002 0.000 0.266 188 E C -0.251 176.332 176.600 -0.029 0.000 0.896 188 E CA -0.363 56.025 56.400 -0.020 0.000 0.750 188 E CB 1.538 31.228 29.700 -0.018 0.000 1.121 188 E HN 0.880 nan 8.360 nan 0.000 0.413 189 G N 2.300 111.115 108.800 0.026 0.000 2.719 189 G HA2 0.535 4.494 3.960 -0.002 0.000 0.298 189 G HA3 0.535 4.494 3.960 -0.002 0.000 0.298 189 G C -1.064 174.026 174.900 0.317 0.000 1.411 189 G CA -0.369 44.790 45.100 0.099 0.000 0.991 189 G HN 0.369 nan 8.290 nan 0.000 0.509 190 T N 1.721 116.520 114.554 0.408 0.000 2.912 190 T HA 0.521 4.870 4.350 -0.002 0.000 0.299 190 T C -0.706 174.013 174.700 0.033 0.000 1.052 190 T CA -0.454 61.806 62.100 0.268 0.000 0.996 190 T CB 1.483 70.574 68.868 0.372 0.000 1.070 190 T HN 0.341 nan 8.240 nan 0.000 0.465 191 I N 3.884 124.394 120.570 -0.100 0.000 2.362 191 I HA 0.474 4.643 4.170 -0.002 0.000 0.289 191 I C -0.033 175.979 176.117 -0.176 0.000 0.994 191 I CA -0.593 60.553 61.300 -0.256 0.000 1.158 191 I CB 1.066 38.898 38.000 -0.281 0.000 1.315 191 I HN 0.504 nan 8.210 nan 0.000 0.451 192 L N 4.192 125.301 121.223 -0.190 0.000 2.491 192 L HA 0.924 5.263 4.340 -0.002 0.000 0.264 192 L C 0.978 177.754 176.870 -0.156 0.000 1.053 192 L CA -0.598 54.135 54.840 -0.180 0.000 0.858 192 L CB 1.177 43.099 42.059 -0.228 0.000 1.519 192 L HN 0.779 nan 8.230 nan 0.000 0.508 193 G N 0.382 109.135 108.800 -0.078 0.000 2.584 193 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.229 193 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.229 193 G C -0.490 174.381 174.900 -0.047 0.000 1.320 193 G CA -0.007 44.992 45.100 -0.169 0.000 0.891 193 G HN 0.816 nan 8.290 nan 0.000 0.573 194 E N -0.106 120.018 120.200 -0.125 0.000 2.398 194 E HA 0.305 4.654 4.350 -0.002 0.000 0.263 194 E C 0.084 176.679 176.600 -0.009 0.000 1.046 194 E CA -0.269 56.110 56.400 -0.035 0.000 0.908 194 E CB 0.339 29.989 29.700 -0.083 0.000 0.963 194 E HN 0.722 nan 8.360 nan 0.000 0.431 195 H N 3.307 122.340 119.070 -0.061 0.000 2.982 195 H HA 0.405 4.960 4.556 -0.001 0.000 0.261 195 H C -0.099 175.198 175.328 -0.051 0.000 1.603 195 H CA 0.879 56.883 56.048 -0.072 0.000 1.398 195 H CB -0.199 29.523 29.762 -0.067 0.000 1.693 195 H HN 0.662 nan 8.280 nan 0.000 0.535 196 G N 3.111 111.766 108.800 -0.242 0.000 2.513 196 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.182 196 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.182 196 G C 0.116 174.925 174.900 -0.151 0.000 1.190 196 G CA -0.003 44.959 45.100 -0.230 0.000 0.987 196 G HN 0.404 nan 8.290 nan 0.000 0.479 197 D N 0.323 120.654 120.400 -0.116 0.000 2.117 197 D HA 0.165 4.804 4.640 -0.002 0.000 0.198 197 D C 2.106 178.343 176.300 -0.105 0.000 0.982 197 D CA 1.870 55.813 54.000 -0.095 0.000 0.828 197 D CB -0.187 40.568 40.800 -0.074 0.000 0.967 197 D HN 0.726 nan 8.370 nan 0.000 0.464 198 A N 0.821 123.568 122.820 -0.122 0.000 2.916 198 A HA 0.170 4.489 4.320 -0.002 0.000 0.254 198 A C 0.404 177.873 177.584 -0.191 0.000 1.544 198 A CA -0.359 51.584 52.037 -0.156 0.000 1.224 198 A CB -1.046 17.849 19.000 -0.175 0.000 1.012 198 A HN 0.435 nan 8.150 nan 0.000 0.636 199 Q N -0.718 118.981 119.800 -0.168 0.000 2.396 199 Q HA 0.522 4.861 4.340 -0.002 0.000 0.221 199 Q C -0.941 174.923 176.000 -0.228 0.000 1.025 199 Q CA -0.439 55.252 55.803 -0.186 0.000 0.946 199 Q CB 1.036 29.674 28.738 -0.166 0.000 1.224 199 Q HN 0.131 nan 8.270 nan 0.000 0.539 200 V N 1.924 121.686 119.914 -0.253 0.000 2.383 200 V HA 0.304 4.423 4.120 -0.002 0.000 0.264 200 V C -2.445 173.468 176.094 -0.301 0.000 1.001 200 V CA -1.663 60.471 62.300 -0.276 0.000 0.828 200 V CB 0.802 32.459 31.823 -0.276 0.000 1.069 200 V HN 0.748 nan 8.190 nan 0.000 0.451 201 P HA 0.094 nan 4.420 nan 0.000 0.265 201 P C 0.148 177.214 177.300 -0.390 0.000 1.222 201 P CA 0.225 62.905 63.100 -0.700 0.000 0.767 201 P CB 0.779 31.873 31.700 -1.009 0.000 0.801 202 V N 5.183 124.954 119.914 -0.237 0.000 2.008 202 V HA 0.045 4.164 4.120 -0.002 0.000 0.262 202 V C 1.096 177.281 176.094 0.152 0.000 1.580 202 V CA 0.279 62.615 62.300 0.060 0.000 1.515 202 V CB -1.843 30.111 31.823 0.219 0.000 1.474 202 V HN 0.491 nan 8.190 nan 0.000 0.504 203 F N 1.909 121.958 119.950 0.166 0.000 2.250 203 F HA -0.203 4.323 4.527 -0.001 0.000 0.301 203 F C 2.688 178.634 175.800 0.244 0.000 1.077 203 F CA 1.718 59.798 58.000 0.132 0.000 1.348 203 F CB -0.352 38.631 39.000 -0.029 0.000 1.040 203 F HN 0.568 nan 8.300 nan 0.000 0.509 204 S N -0.387 115.553 115.700 0.400 0.000 2.442 204 S HA -0.161 4.308 4.470 -0.002 0.000 0.236 204 S C 1.483 176.201 174.600 0.197 0.000 1.007 204 S CA 1.003 59.380 58.200 0.295 0.000 0.965 204 S CB -0.361 62.978 63.200 0.233 0.000 0.773 204 S HN 0.456 nan 8.310 nan 0.000 0.504 205 K N 0.692 121.186 120.400 0.156 0.000 2.413 205 K HA 0.348 4.667 4.320 -0.002 0.000 0.204 205 K C -0.554 176.073 176.600 0.046 0.000 1.041 205 K CA -0.187 56.121 56.287 0.033 0.000 1.082 205 K CB 1.083 33.504 32.500 -0.132 0.000 0.871 205 K HN 0.169 nan 8.250 nan 0.000 0.535 206 V N 2.217 122.219 119.914 0.148 0.000 2.694 206 V HA -0.015 4.104 4.120 -0.002 0.000 0.306 206 V C 0.251 176.358 176.094 0.022 0.000 1.054 206 V CA 0.479 62.833 62.300 0.091 0.000 1.161 206 V CB 0.540 32.483 31.823 0.199 0.000 0.916 206 V HN 0.255 nan 8.190 nan 0.000 0.490 207 R N 3.384 123.842 120.500 -0.070 0.000 2.538 207 R HA 0.693 5.032 4.340 -0.002 0.000 0.292 207 R C -2.033 174.164 176.300 -0.171 0.000 1.008 207 R CA -0.478 55.560 56.100 -0.104 0.000 0.896 207 R CB 2.035 32.290 30.300 -0.074 0.000 1.187 207 R HN 0.500 nan 8.270 nan 0.000 0.440 208 V N 5.052 124.826 119.914 -0.233 0.000 2.525 208 V HA 0.245 4.364 4.120 -0.002 0.000 0.299 208 V C 0.043 176.040 176.094 -0.162 0.000 1.034 208 V CA -0.534 61.602 62.300 -0.274 0.000 0.863 208 V CB 1.636 33.100 31.823 -0.599 0.000 0.999 208 V HN 1.007 nan 8.190 nan 0.000 0.423 209 D N 2.082 122.425 120.400 -0.095 0.000 3.263 209 D HA -0.238 4.401 4.640 -0.002 0.000 0.184 209 D C 0.670 176.941 176.300 -0.048 0.000 1.745 209 D CA 2.915 56.884 54.000 -0.052 0.000 1.937 209 D CB -0.691 40.090 40.800 -0.031 0.000 1.313 209 D HN 1.451 nan 8.370 nan 0.000 0.470 210 T N -4.392 110.122 114.554 -0.067 0.000 2.967 210 T HA 0.041 4.390 4.350 -0.002 0.000 0.287 210 T C -1.955 172.698 174.700 -0.078 0.000 1.686 210 T CA -0.256 61.806 62.100 -0.063 0.000 0.999 210 T CB -0.141 68.690 68.868 -0.062 0.000 2.136 210 T HN -0.076 nan 8.240 nan 0.000 0.536 211 D N 3.015 123.382 120.400 -0.056 0.000 2.434 211 D HA 0.410 5.049 4.640 -0.002 0.000 0.275 211 D C -1.563 174.712 176.300 -0.043 0.000 1.172 211 D CA -0.766 53.212 54.000 -0.037 0.000 0.916 211 D CB 1.207 42.001 40.800 -0.011 0.000 1.041 211 D HN 0.599 nan 8.370 nan 0.000 0.501 220 F N 1.134 121.109 119.950 0.041 0.000 2.493 220 F HA 0.308 4.834 4.527 -0.002 0.000 0.329 220 F C 0.923 176.657 175.800 -0.109 0.000 1.126 220 F CA -0.646 57.336 58.000 -0.030 0.000 0.937 220 F CB 1.809 40.744 39.000 -0.109 0.000 1.146 220 F HN 0.283 nan 8.300 nan 0.000 0.442 221 S N 1.173 116.895 115.700 0.037 0.000 2.603 221 S HA 0.374 4.843 4.470 -0.002 0.000 0.268 221 S C 1.330 175.881 174.600 -0.082 0.000 1.317 221 S CA -0.230 57.951 58.200 -0.031 0.000 1.012 221 S CB 1.397 64.577 63.200 -0.034 0.000 0.926 221 S HN 0.880 nan 8.310 nan 0.000 0.539 222 G N 0.700 109.424 108.800 -0.127 0.000 2.469 222 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.219 222 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.219 222 G C 1.219 176.042 174.900 -0.128 0.000 1.150 222 G CA 1.310 46.301 45.100 -0.181 0.000 0.763 222 G HN 1.001 nan 8.290 nan 0.000 0.561 223 D N 0.775 121.129 120.400 -0.076 0.000 2.097 223 D HA -0.077 4.562 4.640 -0.002 0.000 0.195 223 D C 2.206 178.488 176.300 -0.031 0.000 0.989 223 D CA 1.594 55.566 54.000 -0.046 0.000 0.827 223 D CB -0.585 40.196 40.800 -0.032 0.000 0.966 223 D HN 0.572 nan 8.370 nan 0.000 0.456 224 E N 0.025 120.216 120.200 -0.015 0.000 2.085 224 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 224 E C 2.406 179.024 176.600 0.030 0.000 0.994 224 E CA 1.235 57.666 56.400 0.052 0.000 0.801 224 E CB -0.046 29.733 29.700 0.132 0.000 0.743 224 E HN 0.496 nan 8.360 nan 0.000 0.453 225 K N 0.468 120.767 120.400 -0.169 0.000 2.025 225 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 225 K C 2.331 178.883 176.600 -0.080 0.000 1.049 225 K CA 1.197 57.207 56.287 -0.461 0.000 0.933 225 K CB -0.052 31.948 32.500 -0.835 0.000 0.714 225 K HN -0.074 nan 8.250 nan 0.000 0.438 226 E N 0.805 120.973 120.200 -0.053 0.000 2.204 226 E HA -0.150 4.199 4.350 -0.002 0.000 0.195 226 E C 2.005 178.636 176.600 0.053 0.000 0.990 226 E CA 0.974 57.384 56.400 0.017 0.000 0.821 226 E CB -0.164 29.532 29.700 -0.005 0.000 0.750 226 E HN 0.302 nan 8.360 nan 0.000 0.477 227 Q N -0.477 119.354 119.800 0.051 0.000 2.083 227 Q HA 0.104 4.443 4.340 -0.002 0.000 0.198 227 Q C 2.421 178.487 176.000 0.109 0.000 0.969 227 Q CA 0.941 56.783 55.803 0.064 0.000 0.838 227 Q CB -0.304 28.462 28.738 0.047 0.000 0.900 227 Q HN 0.402 nan 8.270 nan 0.000 0.436 228 L N 0.078 121.405 121.223 0.174 0.000 2.056 228 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 228 L C 2.240 179.270 176.870 0.266 0.000 1.078 228 L CA 0.688 55.682 54.840 0.257 0.000 0.749 228 L CB -0.301 42.011 42.059 0.422 0.000 0.901 228 L HN 0.175 nan 8.230 nan 0.000 0.433 229 L N -0.968 120.419 121.223 0.274 0.000 2.275 229 L HA -0.087 4.252 4.340 -0.002 0.000 0.215 229 L C 2.529 179.474 176.870 0.125 0.000 1.119 229 L CA 0.972 55.932 54.840 0.201 0.000 0.790 229 L CB -1.008 41.163 42.059 0.187 0.000 0.919 229 L HN 0.305 nan 8.230 nan 0.000 0.443 230 G N -0.276 108.589 108.800 0.109 0.000 2.394 230 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.215 230 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.215 230 G C 1.094 176.042 174.900 0.079 0.000 1.165 230 G CA 0.497 45.642 45.100 0.075 0.000 0.784 230 G HN 0.252 nan 8.290 nan 0.000 0.535 231 D N 0.269 120.725 120.400 0.092 0.000 2.097 231 D HA -0.109 4.530 4.640 -0.002 0.000 0.195 231 D C 2.382 178.744 176.300 0.104 0.000 0.989 231 D CA 0.606 54.657 54.000 0.084 0.000 0.827 231 D CB -0.449 40.396 40.800 0.076 0.000 0.966 231 D HN 0.211 nan 8.370 nan 0.000 0.456 232 L N 0.888 122.190 121.223 0.132 0.000 1.989 232 L HA -0.244 4.095 4.340 -0.002 0.000 0.211 232 L C 2.284 179.219 176.870 0.108 0.000 1.071 232 L CA 1.911 56.837 54.840 0.145 0.000 0.749 232 L CB -0.932 41.221 42.059 0.157 0.000 0.890 232 L HN -0.057 nan 8.230 nan 0.000 0.431 233 Q N -0.100 119.749 119.800 0.081 0.000 2.061 233 Q HA -0.275 4.064 4.340 -0.002 0.000 0.204 233 Q C 2.271 178.308 176.000 0.062 0.000 0.984 233 Q CA 2.372 58.209 55.803 0.057 0.000 0.846 233 Q CB -0.472 28.291 28.738 0.042 0.000 0.902 233 Q HN 0.665 nan 8.270 nan 0.000 0.421 234 E N -0.783 119.458 120.200 0.068 0.000 2.058 234 E HA -0.215 4.135 4.350 -0.002 0.000 0.194 234 E C 1.981 178.632 176.600 0.086 0.000 0.997 234 E CA 1.273 57.713 56.400 0.067 0.000 0.801 234 E CB -0.320 29.419 29.700 0.065 0.000 0.746 234 E HN 0.399 nan 8.360 nan 0.000 0.450 235 S N -0.552 115.218 115.700 0.117 0.000 2.370 235 S HA -0.193 4.276 4.470 -0.002 0.000 0.226 235 S C 1.934 176.610 174.600 0.127 0.000 1.033 235 S CA 1.280 59.576 58.200 0.160 0.000 1.011 235 S CB -0.251 63.093 63.200 0.240 0.000 0.852 235 S HN 0.448 nan 8.310 nan 0.000 0.457 236 A N 1.144 124.028 122.820 0.107 0.000 1.930 236 A HA 0.004 4.323 4.320 -0.002 0.000 0.217 236 A C 2.145 179.763 177.584 0.056 0.000 1.175 236 A CA 1.386 53.472 52.037 0.082 0.000 0.627 236 A CB -0.468 18.572 19.000 0.067 0.000 0.815 236 A HN 0.499 nan 8.150 nan 0.000 0.443 237 M N -0.047 119.584 119.600 0.051 0.000 2.229 237 M HA -0.086 4.393 4.480 -0.002 0.000 0.264 237 M C 1.255 177.577 176.300 0.038 0.000 1.063 237 M CA 1.069 56.390 55.300 0.035 0.000 1.114 237 M CB -1.380 31.239 32.600 0.031 0.000 1.387 237 M HN 0.325 nan 8.290 nan 0.000 0.420 238 D N 0.140 120.572 120.400 0.054 0.000 2.158 238 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 238 D C 2.162 178.486 176.300 0.040 0.000 0.995 238 D CA 1.200 55.232 54.000 0.054 0.000 0.846 238 D CB 0.025 40.871 40.800 0.077 0.000 0.941 238 D HN 0.189 nan 8.370 nan 0.000 0.456 239 V N 0.561 120.499 119.914 0.040 0.000 2.379 239 V HA -0.082 4.037 4.120 -0.002 0.000 0.243 239 V C 2.499 178.594 176.094 0.002 0.000 1.035 239 V CA 0.677 62.989 62.300 0.020 0.000 1.035 239 V CB -0.120 31.720 31.823 0.028 0.000 0.673 239 V HN 0.140 nan 8.190 nan 0.000 0.457 240 I N 0.150 120.726 120.570 0.011 0.000 2.252 240 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 240 I C 2.469 178.584 176.117 -0.003 0.000 1.102 240 I CA 1.750 63.050 61.300 0.001 0.000 1.385 240 I CB -0.174 37.829 38.000 0.005 0.000 1.064 240 I HN 0.407 nan 8.210 nan 0.000 0.414 241 E N 0.074 120.277 120.200 0.004 0.000 2.162 241 E HA 0.017 4.366 4.350 -0.002 0.000 0.193 241 E C 2.294 178.897 176.600 0.004 0.000 0.953 241 E CA 0.185 56.587 56.400 0.003 0.000 0.849 241 E CB 0.085 29.790 29.700 0.008 0.000 0.810 241 E HN 0.367 nan 8.360 nan 0.000 0.470 242 R N 1.246 121.752 120.500 0.011 0.000 2.075 242 R HA -0.015 4.324 4.340 -0.002 0.000 0.226 242 R C 2.353 178.657 176.300 0.007 0.000 1.114 242 R CA 1.102 57.210 56.100 0.013 0.000 0.972 242 R CB -0.101 30.213 30.300 0.024 0.000 0.869 242 R HN -0.024 nan 8.270 nan 0.000 0.437 243 K N -0.293 120.108 120.400 0.001 0.000 2.186 243 K HA -0.042 4.277 4.320 -0.002 0.000 0.202 243 K C 0.940 177.522 176.600 -0.029 0.000 1.052 243 K CA 1.305 57.585 56.287 -0.012 0.000 0.965 243 K CB 0.386 32.872 32.500 -0.023 0.000 0.746 243 K HN 0.276 nan 8.250 nan 0.000 0.457 244 G N -0.192 108.591 108.800 -0.028 0.000 2.176 244 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.232 244 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.232 244 G C -0.018 174.853 174.900 -0.049 0.000 0.986 244 G CA 0.044 45.124 45.100 -0.033 0.000 0.643 244 G HN 0.811 nan 8.290 nan 0.000 0.522 245 A N -0.791 121.988 122.820 -0.069 0.000 2.572 245 A HA 0.776 5.095 4.320 -0.002 0.000 0.303 245 A C -0.087 177.422 177.584 -0.124 0.000 1.059 245 A CA 0.668 52.652 52.037 -0.089 0.000 0.788 245 A CB 0.074 19.009 19.000 -0.109 0.000 1.282 245 A HN 1.902 nan 8.150 nan 0.000 0.397 246 T N -0.237 114.263 114.554 -0.090 0.000 2.851 246 T HA 0.570 4.919 4.350 -0.002 0.000 0.298 246 T C 0.365 174.962 174.700 -0.172 0.000 0.977 246 T CA 0.655 62.700 62.100 -0.092 0.000 1.126 246 T CB 1.821 70.688 68.868 -0.001 0.000 0.916 246 T HN 0.846 nan 8.240 nan 0.000 0.529 247 E N 1.540 121.572 120.200 -0.280 0.000 3.863 247 E HA 0.138 4.487 4.350 -0.002 0.000 0.197 247 E C 1.030 177.499 176.600 -0.218 0.000 1.299 247 E CA -0.448 55.701 56.400 -0.418 0.000 1.522 247 E CB -0.123 29.034 29.700 -0.905 0.000 1.732 247 E HN 0.773 nan 8.360 nan 0.000 0.560 248 W N 1.378 122.690 121.300 0.020 0.000 2.363 248 W HA 0.037 4.696 4.660 -0.002 0.000 0.296 248 W C 2.041 178.583 176.519 0.039 0.000 1.212 248 W CA 0.420 57.782 57.345 0.028 0.000 1.260 248 W CB -0.436 29.038 29.460 0.022 0.000 1.131 248 W HN 0.309 nan 8.180 nan 0.000 0.530 249 G N 2.129 111.062 108.800 0.221 0.000 2.545 249 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.217 249 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.217 249 G C -0.384 174.633 174.900 0.196 0.000 1.218 249 G CA 1.575 46.791 45.100 0.192 0.000 0.787 249 G HN 0.126 nan 8.290 nan 0.000 0.571 250 P HA 0.010 nan 4.420 nan 0.000 0.219 250 P C 2.041 179.229 177.300 -0.188 0.000 1.150 250 P CA 1.830 64.942 63.100 0.021 0.000 0.814 250 P CB -0.140 31.550 31.700 -0.017 0.000 0.787 251 A N 0.733 123.527 122.820 -0.044 0.000 1.883 251 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 251 A C 2.532 180.122 177.584 0.010 0.000 1.186 251 A CA 2.280 54.307 52.037 -0.016 0.000 0.624 251 A CB -1.200 17.880 19.000 0.134 0.000 0.822 251 A HN 0.064 nan 8.150 nan 0.000 0.444 252 R N -0.259 120.298 120.500 0.095 0.000 2.090 252 R HA 0.020 4.359 4.340 -0.002 0.000 0.228 252 R C 2.150 178.532 176.300 0.136 0.000 1.110 252 R CA 1.681 57.842 56.100 0.102 0.000 0.973 252 R CB -1.174 29.200 30.300 0.122 0.000 0.869 252 R HN 0.393 nan 8.270 nan 0.000 0.440 253 G N -0.460 108.455 108.800 0.190 0.000 2.422 253 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.218 253 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.218 253 G C 1.343 176.407 174.900 0.274 0.000 1.146 253 G CA 0.979 46.299 45.100 0.368 0.000 0.769 253 G HN 0.226 nan 8.290 nan 0.000 0.547 254 V N 1.517 121.319 119.914 -0.187 0.000 2.270 254 V HA -0.100 4.019 4.120 -0.002 0.000 0.245 254 V C 3.330 179.399 176.094 -0.041 0.000 1.043 254 V CA 1.966 64.088 62.300 -0.295 0.000 1.014 254 V CB -0.932 30.595 31.823 -0.493 0.000 0.645 254 V HN 0.451 nan 8.190 nan 0.000 0.447 255 A N -1.012 121.797 122.820 -0.018 0.000 1.978 255 A HA -0.325 3.994 4.320 -0.002 0.000 0.220 255 A C 2.143 179.778 177.584 0.086 0.000 1.170 255 A CA 2.311 54.355 52.037 0.012 0.000 0.636 255 A CB -1.003 17.991 19.000 -0.011 0.000 0.810 255 A HN 0.794 nan 8.150 nan 0.000 0.448 256 H N -1.114 117.966 119.070 0.017 0.000 2.321 256 H HA -0.072 4.483 4.556 -0.002 0.000 0.300 256 H C 2.111 177.465 175.328 0.044 0.000 1.087 256 H CA 1.628 57.698 56.048 0.036 0.000 1.319 256 H CB -0.092 29.714 29.762 0.074 0.000 1.379 256 H HN 0.477 nan 8.280 nan 0.000 0.501 257 M N -0.146 119.524 119.600 0.116 0.000 2.175 257 M HA -0.141 4.338 4.480 -0.002 0.000 0.264 257 M C 2.445 178.775 176.300 0.051 0.000 1.063 257 M CA 0.860 56.180 55.300 0.034 0.000 1.119 257 M CB 0.153 32.797 32.600 0.074 0.000 1.377 257 M HN 0.148 nan 8.290 nan 0.000 0.415 258 V N 0.632 120.576 119.914 0.050 0.000 2.343 258 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 258 V C 2.225 178.322 176.094 0.006 0.000 1.051 258 V CA 2.272 64.588 62.300 0.025 0.000 1.036 258 V CB -0.819 31.009 31.823 0.009 0.000 0.654 258 V HN 0.546 nan 8.190 nan 0.000 0.451 259 E N 0.385 120.585 120.200 0.000 0.000 2.150 259 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 259 E C 2.166 178.762 176.600 -0.007 0.000 0.985 259 E CA 1.145 57.498 56.400 -0.079 0.000 0.814 259 E CB -0.236 29.407 29.700 -0.094 0.000 0.752 259 E HN 0.562 nan 8.360 nan 0.000 0.466 260 A N 0.719 123.584 122.820 0.074 0.000 1.972 260 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 260 A C 2.073 179.698 177.584 0.069 0.000 1.169 260 A CA 1.070 53.159 52.037 0.087 0.000 0.635 260 A CB -0.402 18.637 19.000 0.065 0.000 0.810 260 A HN 0.344 nan 8.150 nan 0.000 0.446 261 I N -0.748 119.852 120.570 0.050 0.000 2.235 261 I HA -0.153 4.016 4.170 -0.002 0.000 0.241 261 I C 2.259 178.417 176.117 0.068 0.000 1.085 261 I CA 0.846 62.176 61.300 0.051 0.000 1.378 261 I CB -0.272 37.753 38.000 0.042 0.000 1.076 261 I HN 0.240 nan 8.210 nan 0.000 0.415 262 L N -0.257 121.001 121.223 0.058 0.000 2.141 262 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 262 L C 1.947 178.946 176.870 0.216 0.000 1.094 262 L CA 1.421 56.318 54.840 0.095 0.000 0.763 262 L CB -0.671 41.418 42.059 0.050 0.000 0.908 262 L HN 0.369 nan 8.230 nan 0.000 0.437 263 H N -1.260 117.831 119.070 0.034 0.000 2.529 263 H HA -0.021 4.534 4.556 -0.002 0.000 0.277 263 H C -0.003 175.343 175.328 0.030 0.000 1.004 263 H CA -0.352 55.715 56.048 0.030 0.000 1.167 263 H CB 0.349 30.130 29.762 0.032 0.000 1.445 263 H HN 0.178 nan 8.280 nan 0.000 0.554 264 D N 1.438 121.925 120.400 0.144 0.000 2.697 264 D HA -0.172 4.467 4.640 -0.002 0.000 0.235 264 D C 1.476 177.825 176.300 0.081 0.000 1.167 264 D CA 0.983 55.035 54.000 0.087 0.000 0.656 264 D CB -0.843 39.995 40.800 0.062 0.000 1.025 264 D HN 0.569 nan 8.370 nan 0.000 0.419 265 T N -2.260 112.352 114.554 0.097 0.000 3.023 265 T HA 0.204 4.553 4.350 -0.002 0.000 0.266 265 T C 2.009 176.749 174.700 0.067 0.000 1.093 265 T CA 1.023 63.176 62.100 0.089 0.000 1.129 265 T CB -0.080 68.854 68.868 0.110 0.000 0.899 265 T HN 1.235 nan 8.240 nan 0.000 0.491 266 G N 1.549 110.383 108.800 0.057 0.000 2.168 266 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.257 266 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.257 266 G C -0.166 174.765 174.900 0.052 0.000 0.997 266 G CA 0.451 45.578 45.100 0.045 0.000 0.708 266 G HN 0.993 nan 8.290 nan 0.000 0.520 267 E N -0.094 120.142 120.200 0.061 0.000 2.398 267 E HA 0.390 4.739 4.350 -0.002 0.000 0.263 267 E C 0.232 176.862 176.600 0.050 0.000 1.046 267 E CA -0.555 55.887 56.400 0.069 0.000 0.908 267 E CB 0.749 30.505 29.700 0.094 0.000 0.963 267 E HN 0.132 nan 8.360 nan 0.000 0.431 268 V N 6.286 126.244 119.914 0.073 0.000 2.406 268 V HA 0.322 4.441 4.120 -0.002 0.000 0.272 268 V C 0.152 176.278 176.094 0.053 0.000 1.043 268 V CA -0.267 62.078 62.300 0.076 0.000 0.915 268 V CB 0.502 32.425 31.823 0.166 0.000 0.988 268 V HN 0.592 nan 8.190 nan 0.000 0.466 269 L N 6.889 128.099 121.223 -0.022 0.000 2.376 269 L HA 0.610 4.949 4.340 -0.002 0.000 0.258 269 L C -2.551 174.247 176.870 -0.120 0.000 1.013 269 L CA -1.909 52.890 54.840 -0.069 0.000 0.822 269 L CB 3.577 45.546 42.059 -0.150 0.000 1.388 269 L HN 0.389 nan 8.230 nan 0.000 0.413 270 P HA 0.418 nan 4.420 nan 0.000 0.279 270 P C -1.422 175.749 177.300 -0.215 0.000 1.239 270 P CA -0.182 62.795 63.100 -0.205 0.000 0.789 270 P CB 1.908 33.491 31.700 -0.194 0.000 0.933 271 A N 1.652 124.346 122.820 -0.209 0.000 2.608 271 A HA 0.518 4.837 4.320 -0.002 0.000 0.292 271 A C -0.843 176.631 177.584 -0.183 0.000 1.066 271 A CA -0.584 51.337 52.037 -0.193 0.000 0.676 271 A CB 1.087 20.003 19.000 -0.141 0.000 1.277 271 A HN 0.385 nan 8.150 nan 0.000 0.413 272 S N 0.266 115.873 115.700 -0.156 0.000 2.452 272 S HA 0.651 5.120 4.470 -0.002 0.000 0.284 272 S C -0.250 174.253 174.600 -0.162 0.000 1.171 272 S CA 0.191 58.300 58.200 -0.152 0.000 1.064 272 S CB -0.209 62.938 63.200 -0.087 0.000 0.967 272 S HN 2.009 nan 8.310 nan 0.000 0.484 273 V N 2.375 122.149 119.914 -0.233 0.000 3.159 273 V HA 0.702 4.821 4.120 -0.002 0.000 0.308 273 V C -0.628 175.278 176.094 -0.313 0.000 1.190 273 V CA -1.504 60.649 62.300 -0.245 0.000 1.037 273 V CB 1.489 33.174 31.823 -0.230 0.000 1.060 273 V HN 0.703 nan 8.190 nan 0.000 0.437 274 K N 1.796 121.978 120.400 -0.363 0.000 2.451 274 K HA 0.433 4.752 4.320 -0.002 0.000 0.280 274 K C -0.767 175.640 176.600 -0.321 0.000 1.020 274 K CA 0.238 56.293 56.287 -0.386 0.000 1.008 274 K CB -0.091 32.018 32.500 -0.652 0.000 0.917 274 K HN 0.742 nan 8.250 nan 0.000 0.478 275 L N 4.082 125.154 121.223 -0.252 0.000 2.331 275 L HA 0.425 4.764 4.340 -0.002 0.000 0.275 275 L C -0.090 176.722 176.870 -0.097 0.000 1.022 275 L CA -0.503 54.229 54.840 -0.180 0.000 0.812 275 L CB 1.702 43.651 42.059 -0.184 0.000 1.257 275 L HN 0.717 nan 8.230 nan 0.000 0.435 276 E N 1.753 121.911 120.200 -0.069 0.000 3.626 276 E HA 0.348 4.697 4.350 -0.002 0.000 0.245 276 E C 0.435 177.021 176.600 -0.023 0.000 1.236 276 E CA 0.121 56.498 56.400 -0.038 0.000 1.072 276 E CB 1.247 30.915 29.700 -0.053 0.000 1.309 276 E HN 0.974 nan 8.360 nan 0.000 0.400 277 G N 1.395 110.196 108.800 0.002 0.000 2.491 277 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.203 277 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.203 277 G C 0.145 175.042 174.900 -0.006 0.000 1.052 277 G CA -0.693 44.403 45.100 -0.007 0.000 0.675 277 G HN 0.332 nan 8.290 nan 0.000 0.504 278 E N 0.359 120.555 120.200 -0.005 0.000 2.708 278 E HA 0.351 4.700 4.350 -0.002 0.000 0.260 278 E C 0.775 177.478 176.600 0.172 0.000 0.937 278 E CA 0.664 57.064 56.400 -0.001 0.000 0.953 278 E CB -0.435 29.291 29.700 0.043 0.000 0.915 278 E HN 0.610 nan 8.360 nan 0.000 0.487 279 F N 0.449 120.389 119.950 -0.018 0.000 3.021 279 F HA -0.296 4.230 4.527 -0.002 0.000 0.294 279 F C 1.144 176.829 175.800 -0.191 0.000 0.761 279 F CA 1.176 59.172 58.000 -0.006 0.000 1.102 279 F CB -1.728 37.367 39.000 0.157 0.000 1.380 279 F HN 0.880 nan 8.300 nan 0.000 0.387 283 E N -0.133 120.189 120.200 0.202 0.000 2.442 283 E HA 0.369 4.718 4.350 -0.002 0.000 0.271 283 E C -0.843 175.811 176.600 0.091 0.000 1.002 283 E CA -0.793 55.666 56.400 0.099 0.000 0.864 283 E CB 2.036 31.772 29.700 0.060 0.000 1.573 283 E HN 0.384 nan 8.360 nan 0.000 0.456 284 D N -0.745 119.685 120.400 0.050 0.000 2.792 284 D HA -0.191 4.449 4.640 -0.002 0.000 0.231 284 D C -1.002 175.329 176.300 0.052 0.000 1.160 284 D CA 2.095 56.126 54.000 0.051 0.000 0.697 284 D CB -0.821 40.022 40.800 0.072 0.000 1.070 284 D HN 0.617 nan 8.370 nan 0.000 0.426 285 T N -2.060 112.512 114.554 0.029 0.000 2.731 285 T HA 0.820 5.169 4.350 -0.002 0.000 0.300 285 T C -2.044 172.622 174.700 -0.057 0.000 1.283 285 T CA 0.065 62.193 62.100 0.047 0.000 1.005 285 T CB 1.488 70.457 68.868 0.168 0.000 1.420 285 T HN 0.707 nan 8.240 nan 0.000 0.503 286 A N 2.011 124.813 122.820 -0.032 0.000 2.491 286 A HA 0.788 5.107 4.320 -0.002 0.000 0.293 286 A C -1.298 176.240 177.584 -0.075 0.000 1.047 286 A CA -0.661 51.262 52.037 -0.189 0.000 0.735 286 A CB 0.355 19.260 19.000 -0.157 0.000 1.281 286 A HN 1.345 nan 8.150 nan 0.000 0.398 287 F N 0.032 119.911 119.950 -0.119 0.000 2.926 287 F HA 0.767 5.293 4.527 -0.001 0.000 0.321 287 F C 0.364 176.064 175.800 -0.166 0.000 1.168 287 F CA -0.709 57.212 58.000 -0.133 0.000 0.890 287 F CB 0.438 39.345 39.000 -0.155 0.000 1.357 287 F HN 0.908 nan 8.300 nan 0.000 0.468 288 G N 0.823 109.674 108.800 0.085 0.000 2.313 288 G HA2 0.512 4.471 3.960 -0.002 0.000 0.250 288 G HA3 0.512 4.471 3.960 -0.002 0.000 0.250 288 G C -0.822 173.990 174.900 -0.148 0.000 1.281 288 G CA 0.297 45.351 45.100 -0.076 0.000 0.917 288 G HN 1.544 nan 8.290 nan 0.000 0.501 289 V N 0.250 120.006 119.914 -0.263 0.000 3.216 289 V HA 0.722 4.841 4.120 -0.002 0.000 0.302 289 V C -2.930 172.974 176.094 -0.316 0.000 1.286 289 V CA -2.841 59.270 62.300 -0.314 0.000 1.048 289 V CB 2.145 33.835 31.823 -0.223 0.000 1.081 289 V HN 0.499 nan 8.190 nan 0.000 0.442 290 P HA 0.470 nan 4.420 nan 0.000 0.276 290 P C -0.705 176.461 177.300 -0.223 0.000 1.243 290 P CA -0.034 62.781 63.100 -0.475 0.000 0.768 290 P CB 1.035 32.125 31.700 -1.016 0.000 0.856 291 V N 1.302 121.128 119.914 -0.147 0.000 2.760 291 V HA 0.550 4.669 4.120 -0.002 0.000 0.309 291 V C -0.402 175.665 176.094 -0.045 0.000 1.077 291 V CA -1.219 61.027 62.300 -0.089 0.000 0.910 291 V CB 2.335 34.098 31.823 -0.100 0.000 1.008 291 V HN 0.321 nan 8.190 nan 0.000 0.424 292 R N 3.503 123.990 120.500 -0.021 0.000 2.248 292 R HA 0.588 4.927 4.340 -0.002 0.000 0.328 292 R C -0.949 175.347 176.300 -0.007 0.000 1.067 292 R CA -0.473 55.628 56.100 0.002 0.000 0.924 292 R CB 0.657 30.966 30.300 0.014 0.000 1.013 292 R HN 0.859 nan 8.270 nan 0.000 0.454 293 L N 3.809 125.032 121.223 -0.001 0.000 2.312 293 L HA 0.600 4.939 4.340 -0.002 0.000 0.281 293 L C 0.801 177.683 176.870 0.021 0.000 1.070 293 L CA -0.273 54.569 54.840 0.002 0.000 0.805 293 L CB 1.765 43.823 42.059 -0.003 0.000 1.174 293 L HN 0.866 nan 8.230 nan 0.000 0.434 294 G N 0.214 109.027 108.800 0.022 0.000 2.561 294 G HA2 0.192 4.151 3.960 -0.002 0.000 0.310 294 G HA3 0.192 4.151 3.960 -0.002 0.000 0.310 294 G C 0.115 175.035 174.900 0.034 0.000 1.292 294 G CA -0.115 45.005 45.100 0.034 0.000 0.811 294 G HN 0.399 nan 8.290 nan 0.000 0.482 295 S N 0.261 115.983 115.700 0.037 0.000 2.392 295 S HA -0.152 4.317 4.470 -0.002 0.000 0.232 295 S C 1.905 176.522 174.600 0.029 0.000 1.041 295 S CA 1.636 59.858 58.200 0.037 0.000 1.026 295 S CB -0.194 63.026 63.200 0.034 0.000 0.845 295 S HN 0.538 nan 8.310 nan 0.000 0.465 296 N N 0.518 119.228 118.700 0.017 0.000 2.467 296 N HA 0.171 4.910 4.740 -0.002 0.000 0.184 296 N C 1.264 176.775 175.510 0.000 0.000 1.106 296 N CA 0.832 53.886 53.050 0.007 0.000 0.892 296 N CB 0.435 38.921 38.487 -0.002 0.000 0.969 296 N HN 0.499 nan 8.380 nan 0.000 0.454 297 G N 0.378 109.182 108.800 0.006 0.000 3.035 297 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.242 297 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.242 297 G C -0.578 174.314 174.900 -0.013 0.000 1.524 297 G CA -0.180 44.920 45.100 0.000 0.000 1.038 297 G HN 0.061 nan 8.290 nan 0.000 0.561 298 V N 3.542 123.437 119.914 -0.032 0.000 2.427 298 V HA 0.427 4.546 4.120 -0.002 0.000 0.268 298 V C 0.638 176.710 176.094 -0.036 0.000 1.046 298 V CA -0.210 62.064 62.300 -0.043 0.000 0.970 298 V CB 1.120 32.901 31.823 -0.070 0.000 1.001 298 V HN 0.548 nan 8.190 nan 0.000 0.476 302 I N 2.271 122.801 120.570 -0.066 0.000 2.321 302 I HA 0.275 4.444 4.170 -0.002 0.000 0.291 302 I C -0.434 175.635 176.117 -0.081 0.000 0.998 302 I CA -1.192 60.062 61.300 -0.076 0.000 1.227 302 I CB 1.661 39.614 38.000 -0.079 0.000 1.368 302 I HN 0.344 nan 8.210 nan 0.000 0.466 303 V N 6.447 126.319 119.914 -0.070 0.000 2.406 303 V HA 0.151 4.270 4.120 -0.002 0.000 0.272 303 V C 0.272 176.300 176.094 -0.110 0.000 1.043 303 V CA -0.582 61.703 62.300 -0.026 0.000 0.915 303 V CB 0.790 32.680 31.823 0.111 0.000 0.988 303 V HN 0.685 nan 8.190 nan 0.000 0.466 304 E N 5.130 125.208 120.200 -0.203 0.000 2.026 304 E HA 0.154 4.503 4.350 -0.002 0.000 0.253 304 E C -0.790 175.773 176.600 -0.062 0.000 1.056 304 E CA -0.481 55.569 56.400 -0.584 0.000 0.927 304 E CB 0.423 29.602 29.700 -0.868 0.000 1.172 304 E HN 0.597 nan 8.360 nan 0.000 0.445 305 W N 1.597 122.943 121.300 0.077 0.000 2.209 305 W HA -0.021 4.638 4.660 -0.002 0.000 0.344 305 W C 0.799 177.417 176.519 0.166 0.000 1.285 305 W CA -0.490 56.943 57.345 0.147 0.000 1.267 305 W CB 0.004 29.594 29.460 0.217 0.000 1.167 305 W HN 0.322 nan 8.180 nan 0.000 0.574 306 D N 3.068 123.650 120.400 0.303 0.000 2.441 306 D HA 0.269 4.908 4.640 -0.002 0.000 0.221 306 D C -0.201 176.230 176.300 0.218 0.000 1.156 306 D CA -0.060 54.065 54.000 0.208 0.000 0.896 306 D CB 0.019 40.886 40.800 0.113 0.000 1.028 306 D HN 0.128 nan 8.370 nan 0.000 0.509 307 L N 2.157 123.539 121.223 0.265 0.000 2.456 307 L HA 0.269 4.608 4.340 -0.002 0.000 0.257 307 L C 1.025 177.998 176.870 0.172 0.000 1.162 307 L CA -1.066 53.911 54.840 0.228 0.000 0.808 307 L CB 0.568 42.768 42.059 0.235 0.000 1.136 307 L HN 0.346 nan 8.230 nan 0.000 0.466 308 D N -1.126 119.376 120.400 0.171 0.000 2.383 308 D HA 0.001 4.640 4.640 -0.002 0.000 0.248 308 D C 0.376 176.769 176.300 0.155 0.000 1.170 308 D CA -0.439 53.658 54.000 0.163 0.000 0.977 308 D CB 0.569 41.485 40.800 0.192 0.000 1.120 308 D HN 0.403 nan 8.370 nan 0.000 0.481 309 D N -0.761 119.727 120.400 0.147 0.000 2.133 309 D HA -0.230 4.409 4.640 -0.002 0.000 0.195 309 D C 1.561 177.961 176.300 0.166 0.000 0.997 309 D CA 1.296 55.376 54.000 0.134 0.000 0.840 309 D CB -0.550 40.318 40.800 0.113 0.000 0.947 309 D HN 0.556 nan 8.370 nan 0.000 0.452 310 Y N 1.816 122.152 120.300 0.059 0.000 2.165 310 Y HA -0.195 4.354 4.550 -0.002 0.000 0.286 310 Y C 2.046 177.977 175.900 0.051 0.000 1.155 310 Y CA 1.723 59.853 58.100 0.049 0.000 1.164 310 Y CB -0.355 38.136 38.460 0.053 0.000 0.978 310 Y HN -0.013 nan 8.280 nan 0.000 0.513 311 E N -0.185 119.970 120.200 -0.075 0.000 2.072 311 E HA -0.227 4.122 4.350 -0.002 0.000 0.191 311 E C 2.198 178.740 176.600 -0.097 0.000 0.985 311 E CA 1.394 57.684 56.400 -0.184 0.000 0.801 311 E CB -0.178 29.519 29.700 -0.004 0.000 0.750 311 E HN 0.638 nan 8.360 nan 0.000 0.452 312 Q N 0.013 119.823 119.800 0.016 0.000 2.170 312 Q HA -0.196 4.143 4.340 -0.002 0.000 0.203 312 Q C 2.181 178.192 176.000 0.018 0.000 0.976 312 Q CA 1.604 57.440 55.803 0.055 0.000 0.858 312 Q CB -0.316 28.481 28.738 0.097 0.000 0.907 312 Q HN 0.516 nan 8.270 nan 0.000 0.433 313 D N 1.147 121.542 120.400 -0.008 0.000 2.097 313 D HA -0.074 4.565 4.640 -0.002 0.000 0.197 313 D C 1.897 178.143 176.300 -0.091 0.000 0.984 313 D CA 1.101 55.091 54.000 -0.017 0.000 0.826 313 D CB -0.628 40.187 40.800 0.024 0.000 0.973 313 D HN 0.142 nan 8.370 nan 0.000 0.460 314 L N -0.863 120.253 121.223 -0.179 0.000 2.083 314 L HA -0.083 4.256 4.340 -0.002 0.000 0.209 314 L C 2.947 179.647 176.870 -0.284 0.000 1.083 314 L CA 1.596 56.294 54.840 -0.237 0.000 0.752 314 L CB -0.449 41.412 42.059 -0.330 0.000 0.899 314 L HN 0.336 nan 8.230 nan 0.000 0.433 315 M N 0.050 119.481 119.600 -0.282 0.000 2.086 315 M HA -0.196 4.283 4.480 -0.002 0.000 0.261 315 M C 2.414 178.411 176.300 -0.505 0.000 1.067 315 M CA 2.053 57.100 55.300 -0.422 0.000 1.116 315 M CB -0.106 32.342 32.600 -0.253 0.000 1.348 315 M HN 0.236 nan 8.290 nan 0.000 0.407 316 A N 0.221 122.908 122.820 -0.222 0.000 1.940 316 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 316 A C 1.629 179.058 177.584 -0.258 0.000 1.176 316 A CA 2.223 54.143 52.037 -0.194 0.000 0.631 316 A CB -1.057 17.994 19.000 0.085 0.000 0.814 316 A HN 0.575 nan 8.150 nan 0.000 0.446 317 D N 0.073 120.344 120.400 -0.215 0.000 2.106 317 D HA -0.123 4.516 4.640 -0.002 0.000 0.191 317 D C 2.278 178.421 176.300 -0.262 0.000 0.997 317 D CA 1.887 55.774 54.000 -0.189 0.000 0.834 317 D CB -0.458 40.245 40.800 -0.162 0.000 0.956 317 D HN 0.416 nan 8.370 nan 0.000 0.448 318 A N 0.739 123.319 122.820 -0.400 0.000 1.877 318 A HA -0.034 4.285 4.320 -0.002 0.000 0.216 318 A C 2.288 179.553 177.584 -0.531 0.000 1.186 318 A CA 2.456 54.199 52.037 -0.490 0.000 0.620 318 A CB -0.928 17.645 19.000 -0.712 0.000 0.822 318 A HN 0.244 nan 8.150 nan 0.000 0.443 319 A N -0.633 121.743 122.820 -0.740 0.000 1.859 319 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 319 A C 2.222 179.698 177.584 -0.181 0.000 1.198 319 A CA 3.073 54.839 52.037 -0.451 0.000 0.629 319 A CB -1.375 17.176 19.000 -0.748 0.000 0.830 319 A HN 0.806 nan 8.150 nan 0.000 0.446 320 E N 0.225 120.318 120.200 -0.178 0.000 2.033 320 E HA -0.304 4.045 4.350 -0.002 0.000 0.199 320 E C 2.111 178.681 176.600 -0.050 0.000 1.011 320 E CA 2.239 58.597 56.400 -0.070 0.000 0.815 320 E CB -0.822 28.845 29.700 -0.056 0.000 0.755 320 E HN 0.769 nan 8.360 nan 0.000 0.451 321 K N -0.174 120.176 120.400 -0.082 0.000 2.059 321 K HA -0.146 4.173 4.320 -0.002 0.000 0.212 321 K C 2.355 178.944 176.600 -0.019 0.000 1.050 321 K CA 1.884 58.138 56.287 -0.055 0.000 0.927 321 K CB -0.370 32.081 32.500 -0.081 0.000 0.714 321 K HN 0.410 nan 8.250 nan 0.000 0.447 322 L N 0.617 121.831 121.223 -0.015 0.000 2.240 322 L HA -0.083 4.256 4.340 -0.002 0.000 0.211 322 L C 2.708 179.639 176.870 0.100 0.000 1.106 322 L CA 0.885 55.755 54.840 0.050 0.000 0.793 322 L CB -0.276 41.826 42.059 0.072 0.000 0.927 322 L HN 0.310 nan 8.230 nan 0.000 0.446 323 S N -0.104 115.644 115.700 0.079 0.000 2.355 323 S HA -0.189 4.280 4.470 -0.002 0.000 0.222 323 S C 1.650 176.319 174.600 0.116 0.000 1.031 323 S CA 1.544 59.811 58.200 0.111 0.000 0.993 323 S CB -0.126 63.124 63.200 0.083 0.000 0.859 323 S HN 0.378 nan 8.310 nan 0.000 0.453 324 D N 1.163 121.602 120.400 0.065 0.000 2.097 324 D HA -0.087 4.552 4.640 -0.002 0.000 0.195 324 D C 2.316 178.641 176.300 0.041 0.000 0.989 324 D CA 1.186 55.213 54.000 0.045 0.000 0.827 324 D CB -0.630 40.181 40.800 0.018 0.000 0.966 324 D HN 0.578 nan 8.370 nan 0.000 0.456 325 Q N -0.639 119.185 119.800 0.041 0.000 2.096 325 Q HA -0.216 4.123 4.340 -0.002 0.000 0.204 325 Q C 2.120 178.132 176.000 0.020 0.000 0.982 325 Q CA 1.232 57.049 55.803 0.023 0.000 0.850 325 Q CB -0.273 28.482 28.738 0.027 0.000 0.901 325 Q HN 0.388 nan 8.270 nan 0.000 0.422 326 Y N 1.804 122.111 120.300 0.011 0.000 2.114 326 Y HA -0.274 4.275 4.550 -0.002 0.000 0.284 326 Y C 2.023 177.933 175.900 0.017 0.000 1.143 326 Y CA 2.009 60.121 58.100 0.021 0.000 1.135 326 Y CB -0.303 38.186 38.460 0.050 0.000 0.980 326 Y HN 0.134 nan 8.280 nan 0.000 0.499 327 D N 0.119 120.551 120.400 0.054 0.000 2.182 327 D HA -0.207 4.432 4.640 -0.002 0.000 0.201 327 D C 2.041 178.282 176.300 -0.099 0.000 0.986 327 D CA 1.196 55.195 54.000 -0.002 0.000 0.847 327 D CB -0.264 40.577 40.800 0.068 0.000 0.942 327 D HN 0.166 nan 8.370 nan 0.000 0.467 328 K N 0.561 120.905 120.400 -0.094 0.000 2.362 328 K HA -0.071 4.248 4.320 -0.002 0.000 0.200 328 K C 1.444 177.954 176.600 -0.150 0.000 1.046 328 K CA 0.597 56.828 56.287 -0.094 0.000 0.952 328 K CB -0.164 32.299 32.500 -0.061 0.000 0.753 328 K HN 0.500 nan 8.250 nan 0.000 0.466 329 I N -0.835 119.578 120.570 -0.261 0.000 3.707 329 I HA 0.178 4.347 4.170 -0.002 0.000 0.330 329 I C 0.250 176.112 176.117 -0.424 0.000 1.572 329 I CA -0.769 60.345 61.300 -0.310 0.000 1.104 329 I CB 0.391 38.195 38.000 -0.327 0.000 1.240 329 I HN -0.164 nan 8.210 nan 0.000 0.475 330 S N 0.000 115.482 115.700 -0.364 0.000 2.498 330 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 330 S CA 0.000 58.039 58.200 -0.268 0.000 1.107 330 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517