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 3fg0_1_F DATA FIRST_RESID -1 DATA SEQUENCE NAMELLKHLS QRQYIDGEWV ESANKNTRDI INPYNQEVIF TVSEGTKEDA DATA SEQUENCE ERAILAARRA FESGEWSQET AETRGKKVRA IADKIKEHRE ALARLETLDT DATA SEQUENCE GKTLEESYAD MDDIHNVFMY FAGLADKDGG EMIDSPIPDT ESKIVKEPVG DATA SEQUENCE VVTQITPWNY PLLQASWKIA PALATGCSLV MKPSEITPLT TIRVFELMEE DATA SEQUENCE VGFPKGTINL ILGAGSEVGD VMSGHKEVDL VSFTGGIETG KHIMKNAANN DATA SEQUENCE VTNIALELGG KNPNIIFDDA DFELAVDQAL NGGYFHAGQV CSAGSRILVQ DATA SEQUENCE NSIKDKFEQA LIDRVKKIKL GNGFDADTEM GPVISTEHRN KIESYMDVAK DATA SEQUENCE AEGATIAVGG KRPDRDDLKD GLFFEPTVIT NCDTSMRIVQ EEVFGPVVTV DATA SEQUENCE EGFETEQEAI QLANDSIYGL AGAVFSKDIG KAQRVANKLK LGTVWINDFH DATA SEQUENCE PYFAQAPWGG YKQSGIGREL GKEGLEEYLV SKHILTNTNP QLVNWFSK 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.399 175.510 -0.186 0.000 1.280 -1 N CA 0.000 52.956 53.050 -0.157 0.000 0.885 -1 N CB 0.000 38.367 38.487 -0.200 0.000 1.341 0 A N 2.340 124.990 122.820 -0.283 0.000 1.859 0 A HA -0.200 4.114 4.320 -0.010 0.000 0.218 0 A C 1.936 179.446 177.584 -0.124 0.000 1.209 0 A CA 2.643 54.518 52.037 -0.271 0.000 0.639 0 A CB -0.714 18.099 19.000 -0.311 0.000 0.835 0 A HN 0.224 nan 8.150 nan 0.000 0.450 1 M N -0.171 119.376 119.600 -0.089 0.000 2.260 1 M HA -0.162 4.312 4.480 -0.010 0.000 0.261 1 M C 1.741 178.003 176.300 -0.064 0.000 1.066 1 M CA 1.278 56.545 55.300 -0.055 0.000 1.082 1 M CB -1.600 30.982 32.600 -0.029 0.000 1.388 1 M HN 0.461 nan 8.290 nan 0.000 0.419 2 E N 0.263 120.421 120.200 -0.070 0.000 2.209 2 E HA -0.154 4.190 4.350 -0.010 0.000 0.196 2 E C 2.044 178.607 176.600 -0.063 0.000 0.993 2 E CA 0.977 57.339 56.400 -0.063 0.000 0.819 2 E CB -0.429 29.239 29.700 -0.053 0.000 0.745 2 E HN 0.394 nan 8.360 nan 0.000 0.477 3 L N 0.178 121.361 121.223 -0.068 0.000 2.127 3 L HA -0.176 4.158 4.340 -0.010 0.000 0.211 3 L C 2.333 179.139 176.870 -0.107 0.000 1.089 3 L CA 1.352 56.153 54.840 -0.065 0.000 0.757 3 L CB -0.840 41.184 42.059 -0.059 0.000 0.899 3 L HN 0.117 nan 8.230 nan 0.000 0.434 4 L N -1.306 119.834 121.223 -0.139 0.000 2.558 4 L HA -0.031 4.303 4.340 -0.010 0.000 0.225 4 L C 2.364 179.181 176.870 -0.088 0.000 1.128 4 L CA 0.128 54.846 54.840 -0.204 0.000 0.868 4 L CB -0.412 41.513 42.059 -0.224 0.000 1.006 4 L HN 0.256 nan 8.230 nan 0.000 0.454 5 K N 0.303 120.631 120.400 -0.120 0.000 2.059 5 K HA -0.223 4.090 4.320 -0.010 0.000 0.212 5 K C 1.321 177.703 176.600 -0.362 0.000 1.050 5 K CA 1.575 57.711 56.287 -0.252 0.000 0.927 5 K CB 0.023 32.310 32.500 -0.356 0.000 0.714 5 K HN 0.417 nan 8.250 nan 0.000 0.447 6 H N -0.719 118.342 119.070 -0.015 0.000 2.528 6 H HA 0.106 4.656 4.556 -0.011 0.000 0.282 6 H C -0.558 174.737 175.328 -0.055 0.000 1.097 6 H CA -0.469 55.560 56.048 -0.032 0.000 1.121 6 H CB 0.244 29.977 29.762 -0.048 0.000 1.590 6 H HN 0.083 nan 8.280 nan 0.000 0.553 7 L N 2.043 123.289 121.223 0.038 0.000 2.410 7 L HA 0.106 4.440 4.340 -0.010 0.000 0.273 7 L C 0.796 177.727 176.870 0.103 0.000 1.152 7 L CA 0.176 55.021 54.840 0.009 0.000 0.855 7 L CB 1.085 43.072 42.059 -0.121 0.000 1.129 7 L HN -0.012 nan 8.230 nan 0.000 0.463 8 S N 3.141 118.784 115.700 -0.095 0.000 2.568 8 S HA 0.065 4.529 4.470 -0.010 0.000 0.282 8 S C 0.652 175.309 174.600 0.095 0.000 1.338 8 S CA 0.106 58.199 58.200 -0.177 0.000 1.045 8 S CB 0.423 63.184 63.200 -0.732 0.000 0.873 8 S HN 0.806 nan 8.310 nan 0.000 0.516 9 Q N 1.882 121.688 119.800 0.010 0.000 2.194 9 Q HA 0.259 4.593 4.340 -0.010 0.000 0.214 9 Q C 0.171 176.198 176.000 0.046 0.000 0.838 9 Q CA -0.024 55.752 55.803 -0.044 0.000 0.972 9 Q CB 0.664 29.218 28.738 -0.307 0.000 1.131 9 Q HN 0.504 nan 8.270 nan 0.000 0.498 10 R N 0.126 120.721 120.500 0.157 0.000 2.782 10 R HA 0.362 4.696 4.340 -0.010 0.000 0.258 10 R C -0.181 176.353 176.300 0.389 0.000 1.055 10 R CA -0.600 55.657 56.100 0.262 0.000 1.065 10 R CB 1.129 31.626 30.300 0.328 0.000 1.172 10 R HN 0.091 nan 8.270 nan 0.000 0.510 11 Q N 0.424 120.364 119.800 0.232 0.000 2.396 11 Q HA 0.099 4.433 4.340 -0.010 0.000 0.221 11 Q C -1.142 174.886 176.000 0.046 0.000 1.025 11 Q CA 0.063 55.928 55.803 0.103 0.000 0.946 11 Q CB 0.651 29.393 28.738 0.006 0.000 1.224 11 Q HN 0.445 nan 8.270 nan 0.000 0.539 12 Y N 1.318 121.377 120.300 -0.402 0.000 2.426 12 Y HA 0.460 5.016 4.550 0.010 0.000 0.325 12 Y C -1.442 174.221 175.900 -0.394 0.000 0.989 12 Y CA -0.550 57.134 58.100 -0.694 0.000 1.284 12 Y CB 0.517 38.264 38.460 -1.189 0.000 1.104 12 Y HN 0.429 nan 8.280 nan 0.000 0.481 13 I N 5.448 125.653 120.570 -0.607 0.000 2.466 13 I HA 0.230 4.394 4.170 -0.010 0.000 0.289 13 I C -0.464 175.378 176.117 -0.458 0.000 1.026 13 I CA -0.963 60.090 61.300 -0.411 0.000 1.078 13 I CB 1.816 39.683 38.000 -0.222 0.000 1.249 13 I HN 0.544 nan 8.210 nan 0.000 0.429 14 D N 5.306 125.487 120.400 -0.365 0.000 2.689 14 D HA -0.189 4.445 4.640 -0.010 0.000 0.237 14 D C 1.046 177.146 176.300 -0.334 0.000 1.148 14 D CA 1.743 55.586 54.000 -0.262 0.000 0.656 14 D CB -0.681 40.025 40.800 -0.157 0.000 1.050 14 D HN 1.134 nan 8.370 nan 0.000 0.426 15 G N -0.362 108.092 108.800 -0.576 0.000 2.179 15 G HA2 -0.301 3.653 3.960 -0.010 0.000 0.260 15 G HA3 -0.301 3.653 3.960 -0.010 0.000 0.260 15 G C 0.150 174.781 174.900 -0.448 0.000 0.977 15 G CA 0.566 45.407 45.100 -0.431 0.000 0.641 15 G HN 0.568 nan 8.290 nan 0.000 0.533 16 E N -1.585 118.210 120.200 -0.676 0.000 2.343 16 E HA 0.505 4.849 4.350 -0.010 0.000 0.270 16 E C -1.011 175.384 176.600 -0.342 0.000 0.895 16 E CA -1.102 55.119 56.400 -0.299 0.000 0.767 16 E CB 1.273 30.903 29.700 -0.117 0.000 1.248 16 E HN 0.212 nan 8.360 nan 0.000 0.440 17 W N 2.356 123.724 121.300 0.113 0.000 2.335 17 W HA 0.378 5.039 4.660 0.003 0.000 0.306 17 W C -0.308 176.243 176.519 0.053 0.000 1.216 17 W CA -0.335 57.105 57.345 0.159 0.000 1.237 17 W CB 0.928 30.500 29.460 0.187 0.000 1.243 17 W HN 0.186 nan 8.180 nan 0.000 0.493 18 V N 0.152 120.190 119.914 0.206 0.000 2.925 18 V HA 0.522 4.636 4.120 -0.010 0.000 0.311 18 V C -0.150 176.003 176.094 0.099 0.000 1.104 18 V CA -1.653 60.711 62.300 0.108 0.000 0.954 18 V CB 1.621 33.453 31.823 0.015 0.000 1.022 18 V HN 0.542 nan 8.190 nan 0.000 0.427 19 E N 1.124 121.365 120.200 0.067 0.000 2.397 19 E HA 0.326 4.670 4.350 -0.010 0.000 0.254 19 E C 0.287 176.902 176.600 0.026 0.000 1.231 19 E CA -0.115 56.312 56.400 0.045 0.000 0.954 19 E CB 0.707 30.423 29.700 0.027 0.000 1.024 19 E HN 0.892 nan 8.360 nan 0.000 0.481 20 S N -0.207 115.504 115.700 0.017 0.000 2.572 20 S HA 0.119 4.583 4.470 -0.010 0.000 0.279 20 S C 1.012 175.614 174.600 0.004 0.000 1.341 20 S CA 0.171 58.376 58.200 0.008 0.000 1.043 20 S CB 0.969 64.172 63.200 0.006 0.000 0.887 20 S HN 0.566 nan 8.310 nan 0.000 0.516 21 A N 3.700 126.520 122.820 0.000 0.000 2.024 21 A HA -0.136 4.178 4.320 -0.010 0.000 0.220 21 A C 1.587 179.172 177.584 0.001 0.000 1.164 21 A CA 1.890 53.927 52.037 -0.000 0.000 0.643 21 A CB -0.733 18.265 19.000 -0.002 0.000 0.806 21 A HN 0.967 nan 8.150 nan 0.000 0.451 22 N N -2.005 116.696 118.700 0.001 0.000 2.235 22 N HA 0.028 4.762 4.740 -0.010 0.000 0.209 22 N C 0.072 175.581 175.510 -0.000 0.000 1.122 22 N CA 0.397 53.448 53.050 0.001 0.000 0.845 22 N CB 0.288 38.776 38.487 0.001 0.000 1.004 22 N HN 0.222 nan 8.380 nan 0.000 0.499 23 K N -1.287 119.113 120.400 0.000 0.000 3.349 23 K HA -0.231 4.082 4.320 -0.010 0.000 0.310 23 K C -0.257 176.340 176.600 -0.006 0.000 1.267 23 K CA 0.589 56.875 56.287 -0.002 0.000 0.920 23 K CB -2.432 30.066 32.500 -0.003 0.000 1.240 23 K HN 0.492 nan 8.250 nan 0.000 0.453 24 N N 1.685 120.382 118.700 -0.004 0.000 2.444 24 N HA 0.194 4.927 4.740 -0.010 0.000 0.255 24 N C -0.125 175.380 175.510 -0.009 0.000 1.255 24 N CA 0.940 53.986 53.050 -0.006 0.000 0.933 24 N CB 0.780 39.266 38.487 -0.002 0.000 1.143 24 N HN 0.325 nan 8.380 nan 0.000 0.453 25 T N -1.098 113.448 114.554 -0.013 0.000 2.841 25 T HA 0.564 4.908 4.350 -0.010 0.000 0.296 25 T C -0.724 173.968 174.700 -0.013 0.000 1.166 25 T CA -1.041 61.047 62.100 -0.020 0.000 1.007 25 T CB 1.722 70.566 68.868 -0.040 0.000 1.253 25 T HN 0.568 nan 8.240 nan 0.000 0.511 26 R N 0.528 121.021 120.500 -0.012 0.000 2.628 26 R HA 0.480 4.814 4.340 -0.010 0.000 0.288 26 R C -1.649 174.651 176.300 0.001 0.000 0.980 26 R CA -0.579 55.522 56.100 0.001 0.000 0.891 26 R CB 1.470 31.780 30.300 0.016 0.000 1.188 26 R HN 0.690 nan 8.270 nan 0.000 0.450 27 D N 4.189 124.593 120.400 0.006 0.000 2.277 27 D HA 0.235 4.869 4.640 -0.010 0.000 0.249 27 D C 0.119 176.443 176.300 0.040 0.000 1.134 27 D CA -0.040 53.971 54.000 0.017 0.000 0.863 27 D CB 1.054 41.860 40.800 0.010 0.000 1.143 27 D HN 0.295 nan 8.370 nan 0.000 0.458 28 I N 3.236 123.851 120.570 0.076 0.000 2.428 28 I HA 0.384 4.547 4.170 -0.010 0.000 0.296 28 I C 0.671 176.833 176.117 0.075 0.000 0.985 28 I CA -0.823 60.531 61.300 0.090 0.000 1.260 28 I CB 0.958 39.051 38.000 0.155 0.000 1.389 28 I HN 0.323 nan 8.210 nan 0.000 0.484 29 I N 2.581 123.178 120.570 0.045 0.000 2.797 29 I HA 0.591 4.755 4.170 -0.010 0.000 0.307 29 I C -0.294 175.844 176.117 0.035 0.000 1.033 29 I CA -0.833 60.487 61.300 0.035 0.000 1.071 29 I CB 2.125 40.130 38.000 0.008 0.000 1.255 29 I HN 0.403 nan 8.210 nan 0.000 0.445 30 N N 5.251 123.980 118.700 0.049 0.000 2.414 30 N HA 0.404 5.138 4.740 -0.010 0.000 0.256 30 N C -1.918 173.618 175.510 0.045 0.000 1.029 30 N CA -2.695 50.397 53.050 0.069 0.000 0.948 30 N CB 1.287 39.848 38.487 0.125 0.000 1.102 30 N HN 0.429 nan 8.380 nan 0.000 0.496 31 P HA -0.110 nan 4.420 nan 0.000 0.226 31 P C 0.993 178.259 177.300 -0.056 0.000 1.153 31 P CA 0.711 63.782 63.100 -0.049 0.000 0.777 31 P CB 0.010 31.657 31.700 -0.088 0.000 0.794 32 Y N 3.241 123.499 120.300 -0.069 0.000 2.224 32 Y HA -0.181 4.363 4.550 -0.011 0.000 0.289 32 Y C 1.327 177.278 175.900 0.085 0.000 1.146 32 Y CA 2.222 60.324 58.100 0.003 0.000 1.182 32 Y CB -0.614 37.904 38.460 0.096 0.000 0.983 32 Y HN 0.044 nan 8.280 nan 0.000 0.524 33 N N -1.705 116.909 118.700 -0.142 0.000 2.143 33 N HA 0.054 4.788 4.740 -0.010 0.000 0.222 33 N C -0.085 175.380 175.510 -0.074 0.000 1.264 33 N CA 0.447 53.382 53.050 -0.192 0.000 0.897 33 N CB -0.224 38.205 38.487 -0.095 0.000 1.092 33 N HN 0.378 nan 8.380 nan 0.000 0.516 34 Q N -0.499 119.275 119.800 -0.043 0.000 2.468 34 Q HA -0.220 4.114 4.340 -0.010 0.000 0.256 34 Q C -1.112 174.885 176.000 -0.006 0.000 0.984 34 Q CA 1.082 56.869 55.803 -0.026 0.000 1.110 34 Q CB -1.756 26.960 28.738 -0.036 0.000 1.527 34 Q HN 0.644 nan 8.270 nan 0.000 0.535 35 E N 0.274 120.482 120.200 0.013 0.000 2.301 35 E HA 0.336 4.680 4.350 -0.010 0.000 0.275 35 E C -0.126 176.496 176.600 0.035 0.000 1.030 35 E CA -0.505 55.909 56.400 0.024 0.000 0.852 35 E CB 1.339 31.060 29.700 0.034 0.000 1.060 35 E HN -0.048 nan 8.360 nan 0.000 0.401 36 V N 4.722 124.656 119.914 0.033 0.000 2.521 36 V HA -0.037 4.077 4.120 -0.010 0.000 0.286 36 V C 1.140 177.275 176.094 0.068 0.000 1.034 36 V CA 0.638 62.965 62.300 0.046 0.000 1.045 36 V CB 0.047 31.889 31.823 0.033 0.000 0.974 36 V HN 0.624 nan 8.190 nan 0.000 0.480 37 I N 1.359 121.989 120.570 0.099 0.000 4.187 37 I HA 0.514 4.678 4.170 -0.010 0.000 0.326 37 I C 0.111 176.378 176.117 0.249 0.000 1.302 37 I CA 0.466 61.841 61.300 0.126 0.000 1.196 37 I CB 0.587 38.642 38.000 0.093 0.000 1.095 37 I HN 0.459 nan 8.210 nan 0.000 0.411 38 F N 0.600 120.553 119.950 0.005 0.000 2.744 38 F HA 0.568 5.088 4.527 -0.011 0.000 0.311 38 F C -1.457 174.345 175.800 0.003 0.000 1.144 38 F CA -0.555 57.445 58.000 0.001 0.000 0.938 38 F CB 2.029 41.032 39.000 0.004 0.000 1.292 38 F HN -0.284 nan 8.300 nan 0.000 0.444 39 T N 3.658 118.034 114.554 -0.295 0.000 2.881 39 T HA 0.646 4.990 4.350 -0.010 0.000 0.291 39 T C -1.129 173.359 174.700 -0.353 0.000 0.990 39 T CA -0.576 61.388 62.100 -0.227 0.000 0.976 39 T CB 1.225 69.983 68.868 -0.183 0.000 0.970 39 T HN 0.671 nan 8.240 nan 0.000 0.438 40 V N 0.710 120.533 119.914 -0.151 0.000 3.046 40 V HA 0.798 4.912 4.120 -0.010 0.000 0.316 40 V C 0.287 176.357 176.094 -0.039 0.000 1.104 40 V CA -0.993 61.249 62.300 -0.095 0.000 1.006 40 V CB 1.864 33.711 31.823 0.040 0.000 1.058 40 V HN 0.744 nan 8.190 nan 0.000 0.440 41 S N 1.346 117.039 115.700 -0.011 0.000 2.558 41 S HA 0.217 4.681 4.470 -0.010 0.000 0.288 41 S C 0.012 174.621 174.600 0.015 0.000 1.318 41 S CA 0.312 58.515 58.200 0.006 0.000 1.056 41 S CB 0.273 63.491 63.200 0.030 0.000 0.853 41 S HN 0.986 nan 8.310 nan 0.000 0.505 42 E N 1.738 121.943 120.200 0.009 0.000 2.256 42 E HA 0.454 4.798 4.350 -0.010 0.000 0.243 42 E C 0.325 176.930 176.600 0.009 0.000 0.925 42 E CA -0.362 56.044 56.400 0.012 0.000 0.748 42 E CB 0.253 29.958 29.700 0.008 0.000 1.206 42 E HN 0.643 nan 8.360 nan 0.000 0.428 43 G N 2.444 111.250 108.800 0.010 0.000 2.636 43 G HA2 0.311 4.265 3.960 -0.010 0.000 0.246 43 G HA3 0.311 4.265 3.960 -0.010 0.000 0.246 43 G C 0.119 175.022 174.900 0.005 0.000 1.216 43 G CA 0.138 45.241 45.100 0.005 0.000 0.854 43 G HN 0.550 nan 8.290 nan 0.000 0.572 44 T N -2.325 112.231 114.554 0.002 0.000 2.948 44 T HA 0.381 4.725 4.350 -0.010 0.000 0.285 44 T C 1.444 176.148 174.700 0.006 0.000 1.019 44 T CA -0.281 61.822 62.100 0.005 0.000 1.013 44 T CB 1.844 70.714 68.868 0.004 0.000 1.117 44 T HN 0.663 nan 8.240 nan 0.000 0.533 45 K N 0.378 120.785 120.400 0.012 0.000 2.152 45 K HA -0.177 4.137 4.320 -0.010 0.000 0.206 45 K C 1.425 178.035 176.600 0.017 0.000 1.048 45 K CA 1.626 57.924 56.287 0.018 0.000 0.933 45 K CB -0.287 32.227 32.500 0.025 0.000 0.721 45 K HN 0.564 nan 8.250 nan 0.000 0.447 46 E N 1.470 121.677 120.200 0.012 0.000 2.150 46 E HA -0.140 4.204 4.350 -0.010 0.000 0.193 46 E C 1.656 178.252 176.600 -0.006 0.000 0.985 46 E CA 1.402 57.807 56.400 0.009 0.000 0.814 46 E CB -0.155 29.549 29.700 0.007 0.000 0.752 46 E HN 0.381 nan 8.360 nan 0.000 0.466 47 D N 0.141 120.534 120.400 -0.011 0.000 2.097 47 D HA -0.118 4.516 4.640 -0.010 0.000 0.195 47 D C 1.864 178.142 176.300 -0.037 0.000 0.989 47 D CA 1.500 55.484 54.000 -0.026 0.000 0.827 47 D CB -0.305 40.481 40.800 -0.023 0.000 0.966 47 D HN 0.206 nan 8.370 nan 0.000 0.456 48 A N 1.243 124.047 122.820 -0.026 0.000 1.902 48 A HA -0.215 4.099 4.320 -0.010 0.000 0.217 48 A C 2.072 179.620 177.584 -0.061 0.000 1.181 48 A CA 1.546 53.563 52.037 -0.033 0.000 0.623 48 A CB -0.555 18.440 19.000 -0.009 0.000 0.818 48 A HN 0.226 nan 8.150 nan 0.000 0.443 49 E N -0.836 119.340 120.200 -0.041 0.000 2.077 49 E HA -0.220 4.124 4.350 -0.010 0.000 0.193 49 E C 2.291 178.827 176.600 -0.106 0.000 0.989 49 E CA 1.235 57.589 56.400 -0.077 0.000 0.800 49 E CB -0.194 29.529 29.700 0.037 0.000 0.746 49 E HN 0.614 nan 8.360 nan 0.000 0.452 50 R N 0.781 121.244 120.500 -0.062 0.000 2.081 50 R HA -0.137 4.197 4.340 -0.010 0.000 0.235 50 R C 2.273 178.523 176.300 -0.083 0.000 1.131 50 R CA 1.295 57.358 56.100 -0.061 0.000 0.960 50 R CB -0.183 30.088 30.300 -0.049 0.000 0.856 50 R HN 0.154 nan 8.270 nan 0.000 0.436 51 A N 0.887 123.653 122.820 -0.090 0.000 1.877 51 A HA -0.148 4.166 4.320 -0.010 0.000 0.216 51 A C 2.137 179.665 177.584 -0.093 0.000 1.186 51 A CA 1.483 53.465 52.037 -0.091 0.000 0.620 51 A CB -0.503 18.447 19.000 -0.084 0.000 0.822 51 A HN 0.360 nan 8.150 nan 0.000 0.443 52 I N -0.343 120.143 120.570 -0.140 0.000 2.226 52 I HA -0.252 3.912 4.170 -0.010 0.000 0.245 52 I C 2.336 178.354 176.117 -0.165 0.000 1.100 52 I CA 1.077 62.263 61.300 -0.189 0.000 1.374 52 I CB -0.312 37.463 38.000 -0.376 0.000 1.057 52 I HN 0.286 nan 8.210 nan 0.000 0.413 53 L N 0.393 121.518 121.223 -0.164 0.000 2.083 53 L HA -0.192 4.142 4.340 -0.010 0.000 0.209 53 L C 2.814 179.667 176.870 -0.029 0.000 1.083 53 L CA 1.251 56.046 54.840 -0.075 0.000 0.752 53 L CB -0.718 41.315 42.059 -0.044 0.000 0.899 53 L HN 0.247 nan 8.230 nan 0.000 0.433 54 A N 0.010 122.806 122.820 -0.040 0.000 1.898 54 A HA -0.107 4.207 4.320 -0.010 0.000 0.216 54 A C 2.548 180.138 177.584 0.010 0.000 1.181 54 A CA 1.529 53.554 52.037 -0.021 0.000 0.620 54 A CB -0.609 18.360 19.000 -0.052 0.000 0.819 54 A HN 0.379 nan 8.150 nan 0.000 0.442 55 A N -0.024 122.799 122.820 0.005 0.000 1.902 55 A HA -0.154 4.160 4.320 -0.010 0.000 0.217 55 A C 2.185 179.830 177.584 0.102 0.000 1.181 55 A CA 2.165 54.231 52.037 0.050 0.000 0.623 55 A CB -0.437 18.578 19.000 0.025 0.000 0.818 55 A HN 0.466 nan 8.150 nan 0.000 0.443 56 R N 0.111 120.648 120.500 0.061 0.000 2.073 56 R HA -0.077 4.257 4.340 -0.010 0.000 0.234 56 R C 2.286 178.675 176.300 0.148 0.000 1.134 56 R CA 2.004 58.164 56.100 0.099 0.000 0.952 56 R CB -0.713 29.616 30.300 0.049 0.000 0.850 56 R HN 0.523 nan 8.270 nan 0.000 0.433 57 R N -0.201 120.356 120.500 0.093 0.000 2.083 57 R HA -0.127 4.207 4.340 -0.010 0.000 0.237 57 R C 1.975 178.338 176.300 0.105 0.000 1.137 57 R CA 1.818 57.969 56.100 0.085 0.000 0.951 57 R CB -0.508 29.822 30.300 0.049 0.000 0.851 57 R HN 0.345 nan 8.270 nan 0.000 0.434 58 A N 0.385 123.273 122.820 0.113 0.000 1.902 58 A HA -0.202 4.112 4.320 -0.010 0.000 0.217 58 A C 2.008 179.689 177.584 0.163 0.000 1.181 58 A CA 1.339 53.450 52.037 0.123 0.000 0.623 58 A CB -0.815 18.257 19.000 0.120 0.000 0.818 58 A HN 0.515 nan 8.150 nan 0.000 0.443 59 F N 1.009 121.010 119.950 0.084 0.000 2.095 59 F HA -0.182 4.334 4.527 -0.019 0.000 0.298 59 F C 2.268 178.115 175.800 0.078 0.000 1.104 59 F CA 2.193 60.251 58.000 0.098 0.000 1.232 59 F CB -0.023 39.028 39.000 0.084 0.000 0.987 59 F HN 0.223 nan 8.300 nan 0.000 0.475 60 E N 0.019 120.343 120.200 0.206 0.000 2.204 60 E HA -0.162 4.182 4.350 -0.010 0.000 0.194 60 E C 2.435 179.039 176.600 0.008 0.000 0.989 60 E CA 1.217 57.681 56.400 0.106 0.000 0.824 60 E CB -0.813 28.974 29.700 0.144 0.000 0.756 60 E HN 0.538 nan 8.360 nan 0.000 0.477 61 S N -0.325 115.386 115.700 0.019 0.000 2.423 61 S HA -0.037 4.427 4.470 -0.010 0.000 0.231 61 S C 1.832 176.416 174.600 -0.026 0.000 1.014 61 S CA 1.307 59.512 58.200 0.009 0.000 0.965 61 S CB -0.275 62.945 63.200 0.034 0.000 0.785 61 S HN 0.340 nan 8.310 nan 0.000 0.495 62 G N 0.909 109.659 108.800 -0.084 0.000 2.184 62 G HA2 -0.342 3.612 3.960 -0.010 0.000 0.264 62 G HA3 -0.342 3.612 3.960 -0.010 0.000 0.264 62 G C 0.557 175.432 174.900 -0.043 0.000 0.975 62 G CA 0.606 45.629 45.100 -0.127 0.000 0.642 62 G HN 0.583 nan 8.290 nan 0.000 0.536 63 E N -1.300 118.922 120.200 0.037 0.000 2.130 63 E HA -0.130 4.214 4.350 -0.010 0.000 0.196 63 E C 1.953 178.677 176.600 0.206 0.000 0.998 63 E CA 1.617 58.079 56.400 0.105 0.000 0.806 63 E CB -0.072 29.705 29.700 0.129 0.000 0.738 63 E HN 0.778 nan 8.360 nan 0.000 0.459 64 W N 0.116 121.411 121.300 -0.008 0.000 2.728 64 W HA -0.032 4.621 4.660 -0.011 0.000 0.270 64 W C 2.418 178.925 176.519 -0.020 0.000 1.150 64 W CA 1.023 58.386 57.345 0.030 0.000 1.518 64 W CB 0.071 29.590 29.460 0.098 0.000 1.069 64 W HN 0.097 nan 8.180 nan 0.000 0.590 65 S N 0.202 115.853 115.700 -0.082 0.000 2.419 65 S HA -0.192 4.272 4.470 -0.010 0.000 0.233 65 S C 1.237 175.681 174.600 -0.260 0.000 1.016 65 S CA 1.044 59.081 58.200 -0.272 0.000 0.974 65 S CB -0.382 62.387 63.200 -0.719 0.000 0.786 65 S HN 0.262 nan 8.310 nan 0.000 0.492 66 Q N 0.506 120.181 119.800 -0.210 0.000 2.219 66 Q HA 0.379 4.713 4.340 -0.010 0.000 0.209 66 Q C -0.001 175.906 176.000 -0.155 0.000 0.854 66 Q CA -0.008 55.699 55.803 -0.160 0.000 0.960 66 Q CB 0.177 28.844 28.738 -0.119 0.000 1.116 66 Q HN 0.656 nan 8.270 nan 0.000 0.500 67 E N 2.211 122.280 120.200 -0.219 0.000 2.404 67 E HA 0.025 4.369 4.350 -0.010 0.000 0.261 67 E C -0.268 176.186 176.600 -0.244 0.000 1.074 67 E CA 0.092 56.351 56.400 -0.234 0.000 0.917 67 E CB 0.671 30.146 29.700 -0.375 0.000 0.965 67 E HN 0.157 nan 8.360 nan 0.000 0.433 68 T N 1.198 115.649 114.554 -0.171 0.000 2.926 68 T HA 0.315 4.659 4.350 -0.010 0.000 0.307 68 T C 1.201 175.798 174.700 -0.172 0.000 1.059 68 T CA -0.115 61.902 62.100 -0.138 0.000 1.122 68 T CB 1.297 70.114 68.868 -0.086 0.000 0.972 68 T HN 0.510 nan 8.240 nan 0.000 0.545 69 A N 1.418 124.158 122.820 -0.132 0.000 1.940 69 A HA -0.096 4.218 4.320 -0.010 0.000 0.219 69 A C 2.306 179.841 177.584 -0.082 0.000 1.176 69 A CA 1.812 53.778 52.037 -0.117 0.000 0.631 69 A CB -0.997 17.962 19.000 -0.070 0.000 0.814 69 A HN 1.053 nan 8.150 nan 0.000 0.446 70 E N -0.707 119.457 120.200 -0.061 0.000 2.051 70 E HA -0.179 4.165 4.350 -0.010 0.000 0.192 70 E C 1.940 178.524 176.600 -0.026 0.000 0.991 70 E CA 1.738 58.117 56.400 -0.034 0.000 0.799 70 E CB -0.194 29.489 29.700 -0.028 0.000 0.748 70 E HN 0.530 nan 8.360 nan 0.000 0.449 71 T N 0.745 115.270 114.554 -0.048 0.000 2.746 71 T HA -0.106 4.238 4.350 -0.010 0.000 0.267 71 T C 1.818 176.519 174.700 0.001 0.000 1.039 71 T CA 1.178 63.263 62.100 -0.025 0.000 1.142 71 T CB -0.178 68.667 68.868 -0.039 0.000 0.866 71 T HN 0.200 nan 8.240 nan 0.000 0.444 72 R N 0.517 120.944 120.500 -0.122 0.000 2.083 72 R HA -0.076 4.258 4.340 -0.010 0.000 0.237 72 R C 2.871 179.280 176.300 0.181 0.000 1.137 72 R CA 1.472 57.533 56.100 -0.066 0.000 0.951 72 R CB -0.883 29.196 30.300 -0.367 0.000 0.851 72 R HN 0.444 nan 8.270 nan 0.000 0.434 73 G N 1.603 110.455 108.800 0.088 0.000 2.440 73 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.218 73 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.218 73 G C 1.252 176.226 174.900 0.123 0.000 1.154 73 G CA 0.721 45.887 45.100 0.109 0.000 0.767 73 G HN 0.282 nan 8.290 nan 0.000 0.552 74 K N 0.287 120.743 120.400 0.094 0.000 2.057 74 K HA -0.041 4.273 4.320 -0.010 0.000 0.207 74 K C 2.563 179.227 176.600 0.106 0.000 1.049 74 K CA 1.051 57.386 56.287 0.080 0.000 0.931 74 K CB -0.076 32.453 32.500 0.049 0.000 0.714 74 K HN 0.116 nan 8.250 nan 0.000 0.440 75 K N 0.655 121.154 120.400 0.164 0.000 2.097 75 K HA -0.073 4.241 4.320 -0.010 0.000 0.205 75 K C 2.135 178.885 176.600 0.250 0.000 1.050 75 K CA 0.941 57.324 56.287 0.160 0.000 0.938 75 K CB -0.219 32.407 32.500 0.210 0.000 0.718 75 K HN 0.001 nan 8.250 nan 0.000 0.442 76 V N 1.312 121.416 119.914 0.316 0.000 2.427 76 V HA -0.183 3.931 4.120 -0.010 0.000 0.248 76 V C 2.543 178.765 176.094 0.214 0.000 1.051 76 V CA 1.500 63.989 62.300 0.315 0.000 1.048 76 V CB -0.491 31.546 31.823 0.357 0.000 0.666 76 V HN 0.307 nan 8.190 nan 0.000 0.456 77 R N 0.436 121.033 120.500 0.161 0.000 2.092 77 R HA -0.128 4.206 4.340 -0.010 0.000 0.231 77 R C 2.275 178.622 176.300 0.079 0.000 1.119 77 R CA 1.533 57.699 56.100 0.110 0.000 0.970 77 R CB -0.415 29.936 30.300 0.085 0.000 0.864 77 R HN 0.471 nan 8.270 nan 0.000 0.440 78 A N 0.935 123.795 122.820 0.066 0.000 1.933 78 A HA -0.133 4.181 4.320 -0.010 0.000 0.218 78 A C 2.093 179.681 177.584 0.006 0.000 1.175 78 A CA 1.341 53.400 52.037 0.036 0.000 0.628 78 A CB -0.455 18.552 19.000 0.012 0.000 0.814 78 A HN 0.369 nan 8.150 nan 0.000 0.444 79 I N -0.326 120.220 120.570 -0.039 0.000 2.202 79 I HA -0.269 3.895 4.170 -0.010 0.000 0.242 79 I C 2.998 178.976 176.117 -0.233 0.000 1.091 79 I CA 0.995 62.159 61.300 -0.226 0.000 1.368 79 I CB -0.436 37.250 38.000 -0.523 0.000 1.058 79 I HN 0.350 nan 8.210 nan 0.000 0.410 80 A N 0.759 123.517 122.820 -0.103 0.000 1.917 80 A HA -0.277 4.037 4.320 -0.010 0.000 0.219 80 A C 1.944 179.700 177.584 0.287 0.000 1.182 80 A CA 2.332 54.425 52.037 0.094 0.000 0.633 80 A CB -0.682 18.328 19.000 0.018 0.000 0.819 80 A HN 0.381 nan 8.150 nan 0.000 0.448 81 D N -0.253 120.258 120.400 0.185 0.000 2.144 81 D HA -0.104 4.530 4.640 -0.010 0.000 0.199 81 D C 1.869 178.229 176.300 0.098 0.000 0.984 81 D CA 1.045 55.146 54.000 0.168 0.000 0.834 81 D CB -0.196 40.666 40.800 0.103 0.000 0.955 81 D HN 0.308 nan 8.370 nan 0.000 0.465 82 K N 0.597 121.045 120.400 0.080 0.000 2.097 82 K HA -0.062 4.252 4.320 -0.010 0.000 0.206 82 K C 2.114 178.813 176.600 0.165 0.000 1.049 82 K CA 0.317 56.678 56.287 0.124 0.000 0.933 82 K CB -0.203 32.359 32.500 0.104 0.000 0.717 82 K HN 0.219 nan 8.250 nan 0.000 0.442 83 I N 1.479 122.127 120.570 0.130 0.000 2.179 83 I HA -0.253 3.911 4.170 -0.010 0.000 0.242 83 I C 2.434 178.631 176.117 0.133 0.000 1.088 83 I CA 1.323 62.721 61.300 0.164 0.000 1.357 83 I CB -0.858 37.276 38.000 0.223 0.000 1.051 83 I HN 0.227 nan 8.210 nan 0.000 0.409 84 K N 1.084 121.527 120.400 0.072 0.000 2.057 84 K HA -0.225 4.089 4.320 -0.010 0.000 0.206 84 K C 2.122 178.677 176.600 -0.075 0.000 1.050 84 K CA 1.506 57.742 56.287 -0.085 0.000 0.935 84 K CB -0.071 32.228 32.500 -0.335 0.000 0.715 84 K HN 0.270 nan 8.250 nan 0.000 0.439 85 E N -0.176 119.969 120.200 -0.093 0.000 2.097 85 E HA -0.225 4.119 4.350 -0.010 0.000 0.196 85 E C 0.860 177.268 176.600 -0.319 0.000 1.000 85 E CA 1.238 57.500 56.400 -0.230 0.000 0.804 85 E CB 0.040 29.547 29.700 -0.320 0.000 0.740 85 E HN 0.469 nan 8.360 nan 0.000 0.454 86 H N -0.487 118.595 119.070 0.020 0.000 2.507 86 H HA 0.131 4.682 4.556 -0.009 0.000 0.294 86 H C 1.528 176.886 175.328 0.050 0.000 1.064 86 H CA 0.029 56.095 56.048 0.030 0.000 1.138 86 H CB 0.243 30.021 29.762 0.026 0.000 1.515 86 H HN 0.205 nan 8.280 nan 0.000 0.547 87 R N 1.372 121.939 120.500 0.111 0.000 2.096 87 R HA -0.214 4.120 4.340 -0.010 0.000 0.240 87 R C 1.932 178.342 176.300 0.182 0.000 1.139 87 R CA 1.991 58.171 56.100 0.134 0.000 0.952 87 R CB 0.257 30.610 30.300 0.089 0.000 0.854 87 R HN 0.172 nan 8.270 nan 0.000 0.436 88 E N 0.117 120.422 120.200 0.175 0.000 2.031 88 E HA -0.129 4.215 4.350 -0.010 0.000 0.193 88 E C 1.765 178.458 176.600 0.155 0.000 0.994 88 E CA 1.834 58.374 56.400 0.232 0.000 0.800 88 E CB -0.319 29.483 29.700 0.170 0.000 0.752 88 E HN 0.441 nan 8.360 nan 0.000 0.447 89 A N 0.480 123.377 122.820 0.128 0.000 1.908 89 A HA -0.154 4.160 4.320 -0.010 0.000 0.218 89 A C 2.364 179.988 177.584 0.066 0.000 1.181 89 A CA 1.544 53.638 52.037 0.094 0.000 0.627 89 A CB -0.817 18.246 19.000 0.105 0.000 0.818 89 A HN 0.352 nan 8.150 nan 0.000 0.445 90 L N -0.942 120.332 121.223 0.084 0.000 2.046 90 L HA -0.196 4.138 4.340 -0.010 0.000 0.208 90 L C 3.122 179.999 176.870 0.013 0.000 1.077 90 L CA 1.085 55.959 54.840 0.056 0.000 0.747 90 L CB -0.511 41.604 42.059 0.093 0.000 0.896 90 L HN 0.449 nan 8.230 nan 0.000 0.432 91 A N 0.025 122.843 122.820 -0.002 0.000 1.902 91 A HA -0.203 4.111 4.320 -0.010 0.000 0.217 91 A C 2.365 179.836 177.584 -0.188 0.000 1.181 91 A CA 1.464 53.413 52.037 -0.147 0.000 0.623 91 A CB -0.452 18.353 19.000 -0.326 0.000 0.818 91 A HN 0.313 nan 8.150 nan 0.000 0.443 92 R N -0.606 119.851 120.500 -0.071 0.000 2.081 92 R HA -0.016 4.318 4.340 -0.010 0.000 0.235 92 R C 2.074 178.419 176.300 0.076 0.000 1.131 92 R CA 1.366 57.511 56.100 0.076 0.000 0.960 92 R CB -0.514 29.902 30.300 0.194 0.000 0.856 92 R HN 0.495 nan 8.270 nan 0.000 0.436 93 L N 0.373 121.608 121.223 0.021 0.000 2.042 93 L HA -0.201 4.133 4.340 -0.010 0.000 0.210 93 L C 2.435 179.278 176.870 -0.044 0.000 1.076 93 L CA 1.275 56.111 54.840 -0.008 0.000 0.749 93 L CB -0.315 41.722 42.059 -0.036 0.000 0.893 93 L HN 0.161 nan 8.230 nan 0.000 0.432 94 E N -0.298 119.854 120.200 -0.079 0.000 2.077 94 E HA -0.178 4.166 4.350 -0.010 0.000 0.193 94 E C 2.054 178.543 176.600 -0.185 0.000 0.989 94 E CA 1.688 58.020 56.400 -0.114 0.000 0.800 94 E CB -0.033 29.595 29.700 -0.121 0.000 0.746 94 E HN 0.251 nan 8.360 nan 0.000 0.452 95 T N 0.548 114.929 114.554 -0.289 0.000 2.821 95 T HA -0.115 4.229 4.350 -0.010 0.000 0.267 95 T C 1.639 176.133 174.700 -0.344 0.000 1.046 95 T CA 1.018 62.841 62.100 -0.461 0.000 1.139 95 T CB -0.280 68.076 68.868 -0.853 0.000 0.871 95 T HN 0.099 nan 8.240 nan 0.000 0.454 96 L N 1.475 122.617 121.223 -0.134 0.000 2.046 96 L HA -0.075 4.259 4.340 -0.010 0.000 0.208 96 L C 2.016 178.901 176.870 0.025 0.000 1.077 96 L CA 1.902 56.797 54.840 0.092 0.000 0.747 96 L CB -0.565 41.605 42.059 0.185 0.000 0.896 96 L HN 0.085 nan 8.230 nan 0.000 0.432 97 D N -1.792 118.599 120.400 -0.016 0.000 2.162 97 D HA -0.110 4.524 4.640 -0.010 0.000 0.203 97 D C 1.994 178.295 176.300 0.001 0.000 0.967 97 D CA 1.563 55.563 54.000 -0.000 0.000 0.840 97 D CB 0.206 41.006 40.800 -0.001 0.000 0.972 97 D HN 0.544 nan 8.370 nan 0.000 0.482 98 T N -4.411 110.127 114.554 -0.026 0.000 2.990 98 T HA 0.360 4.704 4.350 -0.010 0.000 0.250 98 T C 1.662 176.374 174.700 0.020 0.000 1.041 98 T CA 0.860 62.972 62.100 0.021 0.000 1.010 98 T CB 0.791 69.668 68.868 0.016 0.000 1.003 98 T HN 0.148 nan 8.240 nan 0.000 0.499 99 G N 2.526 111.285 108.800 -0.068 0.000 2.225 99 G HA2 -0.307 3.647 3.960 -0.010 0.000 0.254 99 G HA3 -0.307 3.647 3.960 -0.010 0.000 0.254 99 G C 0.129 174.945 174.900 -0.140 0.000 0.988 99 G CA 0.355 45.408 45.100 -0.078 0.000 0.625 99 G HN 1.033 nan 8.290 nan 0.000 0.527 100 K N 1.280 121.537 120.400 -0.238 0.000 2.380 100 K HA 0.458 4.772 4.320 -0.010 0.000 0.267 100 K C 0.874 177.261 176.600 -0.355 0.000 0.990 100 K CA 0.266 56.325 56.287 -0.380 0.000 0.946 100 K CB 0.115 32.151 32.500 -0.774 0.000 0.937 100 K HN 0.551 nan 8.250 nan 0.000 0.491 101 T N 0.145 114.522 114.554 -0.296 0.000 2.903 101 T HA -0.042 4.302 4.350 -0.010 0.000 0.314 101 T C 1.081 175.571 174.700 -0.350 0.000 1.078 101 T CA -0.653 61.279 62.100 -0.280 0.000 1.114 101 T CB 0.608 69.359 68.868 -0.195 0.000 0.987 101 T HN 0.613 nan 8.240 nan 0.000 0.548 102 L N 1.026 122.031 121.223 -0.364 0.000 2.083 102 L HA 0.004 4.338 4.340 -0.010 0.000 0.209 102 L C 2.674 179.320 176.870 -0.374 0.000 1.083 102 L CA 2.052 56.624 54.840 -0.447 0.000 0.752 102 L CB -1.108 40.738 42.059 -0.355 0.000 0.899 102 L HN 0.998 nan 8.230 nan 0.000 0.433 103 E N -0.576 119.540 120.200 -0.141 0.000 2.077 103 E HA -0.266 4.078 4.350 -0.010 0.000 0.193 103 E C 1.979 178.538 176.600 -0.069 0.000 0.989 103 E CA 1.543 57.952 56.400 0.015 0.000 0.800 103 E CB -0.088 29.608 29.700 -0.007 0.000 0.746 103 E HN 0.639 nan 8.360 nan 0.000 0.452 104 E N -0.055 120.031 120.200 -0.190 0.000 2.085 104 E HA -0.163 4.181 4.350 -0.010 0.000 0.194 104 E C 2.245 178.746 176.600 -0.165 0.000 0.994 104 E CA 1.392 57.665 56.400 -0.211 0.000 0.801 104 E CB -0.008 29.505 29.700 -0.312 0.000 0.743 104 E HN 0.132 nan 8.360 nan 0.000 0.453 105 S N 0.061 115.610 115.700 -0.251 0.000 2.368 105 S HA -0.150 4.314 4.470 -0.010 0.000 0.225 105 S C 1.705 176.238 174.600 -0.111 0.000 1.030 105 S CA 0.952 59.013 58.200 -0.232 0.000 0.999 105 S CB -0.299 62.693 63.200 -0.346 0.000 0.844 105 S HN 0.282 nan 8.310 nan 0.000 0.459 106 Y N 1.904 122.173 120.300 -0.052 0.000 2.165 106 Y HA -0.126 4.418 4.550 -0.010 0.000 0.286 106 Y C 2.652 178.554 175.900 0.004 0.000 1.155 106 Y CA 0.332 58.421 58.100 -0.018 0.000 1.164 106 Y CB -1.149 37.296 38.460 -0.025 0.000 0.978 106 Y HN 0.258 nan 8.280 nan 0.000 0.513 107 A N 0.217 123.125 122.820 0.146 0.000 1.883 107 A HA -0.220 4.094 4.320 -0.010 0.000 0.217 107 A C 2.002 179.664 177.584 0.130 0.000 1.186 107 A CA 2.085 54.183 52.037 0.101 0.000 0.624 107 A CB -0.877 18.145 19.000 0.038 0.000 0.822 107 A HN 0.367 nan 8.150 nan 0.000 0.444 108 D N -0.407 120.066 120.400 0.122 0.000 2.116 108 D HA -0.174 4.460 4.640 -0.010 0.000 0.193 108 D C 1.989 178.393 176.300 0.173 0.000 0.998 108 D CA 1.494 55.591 54.000 0.163 0.000 0.836 108 D CB -0.312 40.562 40.800 0.122 0.000 0.951 108 D HN 0.294 nan 8.370 nan 0.000 0.449 109 M N 0.663 120.357 119.600 0.156 0.000 2.175 109 M HA -0.097 4.377 4.480 -0.010 0.000 0.264 109 M C 1.439 177.867 176.300 0.214 0.000 1.063 109 M CA 1.076 56.486 55.300 0.184 0.000 1.119 109 M CB -0.816 31.888 32.600 0.172 0.000 1.377 109 M HN -0.025 nan 8.290 nan 0.000 0.415 110 D N 0.881 121.394 120.400 0.189 0.000 2.097 110 D HA -0.152 4.482 4.640 -0.010 0.000 0.195 110 D C 1.608 178.051 176.300 0.237 0.000 0.989 110 D CA 1.204 55.316 54.000 0.188 0.000 0.827 110 D CB -0.292 40.586 40.800 0.130 0.000 0.966 110 D HN 0.297 nan 8.370 nan 0.000 0.456 111 D N 0.435 120.972 120.400 0.229 0.000 2.104 111 D HA -0.103 4.531 4.640 -0.010 0.000 0.194 111 D C 2.332 178.805 176.300 0.288 0.000 0.994 111 D CA 0.456 54.614 54.000 0.264 0.000 0.830 111 D CB -0.298 40.697 40.800 0.324 0.000 0.959 111 D HN 0.272 nan 8.370 nan 0.000 0.452 112 I N 0.261 121.009 120.570 0.296 0.000 2.226 112 I HA -0.295 3.869 4.170 -0.010 0.000 0.245 112 I C 2.404 178.770 176.117 0.415 0.000 1.100 112 I CA 1.102 62.600 61.300 0.330 0.000 1.374 112 I CB -0.273 37.919 38.000 0.319 0.000 1.057 112 I HN 0.065 nan 8.210 nan 0.000 0.413 113 H N 1.566 120.811 119.070 0.292 0.000 2.319 113 H HA -0.182 4.368 4.556 -0.010 0.000 0.299 113 H C 2.022 177.509 175.328 0.265 0.000 1.092 113 H CA 2.096 58.308 56.048 0.274 0.000 1.302 113 H CB -0.088 29.780 29.762 0.178 0.000 1.373 113 H HN 0.212 nan 8.280 nan 0.000 0.497 114 N N -0.099 118.702 118.700 0.168 0.000 2.244 114 N HA -0.112 4.622 4.740 -0.010 0.000 0.183 114 N C 2.077 177.644 175.510 0.094 0.000 1.016 114 N CA 1.107 54.206 53.050 0.083 0.000 0.866 114 N CB -0.220 38.347 38.487 0.135 0.000 0.980 114 N HN 0.250 nan 8.380 nan 0.000 0.430 115 V N 0.698 120.695 119.914 0.139 0.000 2.270 115 V HA -0.181 3.933 4.120 -0.010 0.000 0.245 115 V C 1.884 178.083 176.094 0.176 0.000 1.043 115 V CA 1.356 63.730 62.300 0.122 0.000 1.014 115 V CB -0.653 31.246 31.823 0.127 0.000 0.645 115 V HN 0.078 nan 8.190 nan 0.000 0.447 116 F N -1.030 119.038 119.950 0.197 0.000 2.134 116 F HA -0.194 4.326 4.527 -0.012 0.000 0.299 116 F C 2.494 178.351 175.800 0.096 0.000 1.097 116 F CA 1.498 59.597 58.000 0.165 0.000 1.264 116 F CB -0.540 38.520 39.000 0.100 0.000 1.001 116 F HN 0.070 nan 8.300 nan 0.000 0.479 117 M N -1.301 118.376 119.600 0.128 0.000 2.117 117 M HA -0.256 4.217 4.480 -0.010 0.000 0.262 117 M C 2.223 178.554 176.300 0.051 0.000 1.065 117 M CA 1.632 56.943 55.300 0.019 0.000 1.114 117 M CB -1.527 30.992 32.600 -0.135 0.000 1.361 117 M HN 0.268 nan 8.290 nan 0.000 0.408 118 Y N 0.625 120.876 120.300 -0.081 0.000 2.097 118 Y HA -0.272 4.272 4.550 -0.011 0.000 0.282 118 Y C 2.087 177.849 175.900 -0.231 0.000 1.152 118 Y CA 1.919 59.895 58.100 -0.207 0.000 1.136 118 Y CB -0.610 37.629 38.460 -0.370 0.000 0.975 118 Y HN 0.031 nan 8.280 nan 0.000 0.498 119 F N -0.061 119.924 119.950 0.059 0.000 2.234 119 F HA -0.063 4.459 4.527 -0.008 0.000 0.299 119 F C 2.560 178.343 175.800 -0.027 0.000 1.087 119 F CA 1.000 58.987 58.000 -0.021 0.000 1.340 119 F CB -1.175 37.860 39.000 0.058 0.000 1.031 119 F HN 0.175 nan 8.300 nan 0.000 0.500 120 A N 0.283 123.210 122.820 0.178 0.000 1.908 120 A HA -0.114 4.200 4.320 -0.010 0.000 0.218 120 A C 2.586 180.183 177.584 0.023 0.000 1.181 120 A CA 1.904 54.017 52.037 0.127 0.000 0.627 120 A CB -1.558 17.521 19.000 0.132 0.000 0.818 120 A HN 0.394 nan 8.150 nan 0.000 0.445 121 G N -1.025 107.734 108.800 -0.067 0.000 2.448 121 G HA2 -0.001 3.953 3.960 -0.010 0.000 0.218 121 G HA3 -0.001 3.953 3.960 -0.010 0.000 0.218 121 G C 1.349 176.148 174.900 -0.168 0.000 1.135 121 G CA 1.026 46.053 45.100 -0.122 0.000 0.784 121 G HN 0.426 nan 8.290 nan 0.000 0.543 122 L N 0.985 122.064 121.223 -0.240 0.000 2.341 122 L HA 0.417 4.751 4.340 -0.010 0.000 0.214 122 L C 2.921 179.762 176.870 -0.048 0.000 1.115 122 L CA 1.147 55.864 54.840 -0.205 0.000 0.820 122 L CB -0.440 41.437 42.059 -0.305 0.000 0.944 122 L HN 0.203 nan 8.230 nan 0.000 0.452 123 A N 0.279 123.100 122.820 0.001 0.000 1.903 123 A HA -0.249 4.065 4.320 -0.010 0.000 0.219 123 A C 1.600 179.185 177.584 0.001 0.000 1.191 123 A CA 2.103 54.159 52.037 0.031 0.000 0.638 123 A CB -0.798 18.228 19.000 0.044 0.000 0.823 123 A HN 0.650 nan 8.150 nan 0.000 0.451 124 D N -2.156 118.234 120.400 -0.016 0.000 2.463 124 D HA 0.099 4.733 4.640 -0.010 0.000 0.224 124 D C 0.654 176.941 176.300 -0.022 0.000 1.174 124 D CA -0.037 53.950 54.000 -0.022 0.000 0.829 124 D CB 0.104 40.888 40.800 -0.026 0.000 0.993 124 D HN 0.212 nan 8.370 nan 0.000 0.497 125 K N 0.142 120.529 120.400 -0.023 0.000 2.374 125 K HA 0.130 4.443 4.320 -0.010 0.000 0.196 125 K C -0.187 176.407 176.600 -0.010 0.000 1.023 125 K CA 0.067 56.340 56.287 -0.023 0.000 1.103 125 K CB 0.815 33.291 32.500 -0.041 0.000 0.848 125 K HN 0.151 nan 8.250 nan 0.000 0.528 126 D N -0.701 119.699 120.400 -0.001 0.000 2.333 126 D HA 0.174 4.808 4.640 -0.010 0.000 0.225 126 D C 0.253 176.560 176.300 0.012 0.000 1.345 126 D CA -0.228 53.777 54.000 0.007 0.000 0.971 126 D CB 0.732 41.541 40.800 0.014 0.000 1.451 126 D HN 0.029 nan 8.370 nan 0.000 0.561 127 G N 1.385 110.189 108.800 0.007 0.000 3.088 127 G HA2 0.553 4.507 3.960 -0.010 0.000 0.217 127 G HA3 0.553 4.507 3.960 -0.010 0.000 0.217 127 G C 0.837 175.745 174.900 0.014 0.000 1.159 127 G CA 0.382 45.487 45.100 0.008 0.000 0.760 127 G HN 0.936 nan 8.290 nan 0.000 0.550 128 G N -0.411 108.397 108.800 0.014 0.000 2.280 128 G HA2 0.250 4.204 3.960 -0.010 0.000 0.277 128 G HA3 0.250 4.204 3.960 -0.010 0.000 0.277 128 G C -1.729 173.176 174.900 0.008 0.000 1.288 128 G CA -0.828 44.281 45.100 0.014 0.000 1.075 128 G HN 0.289 nan 8.290 nan 0.000 0.480 129 E N -0.560 119.644 120.200 0.006 0.000 2.340 129 E HA 0.715 5.059 4.350 -0.010 0.000 0.273 129 E C -0.308 176.294 176.600 0.003 0.000 0.891 129 E CA -0.857 55.543 56.400 -0.000 0.000 0.757 129 E CB 1.618 31.311 29.700 -0.011 0.000 1.231 129 E HN 0.461 nan 8.360 nan 0.000 0.439 130 M N 2.213 121.814 119.600 0.001 0.000 2.209 130 M HA 0.414 4.888 4.480 -0.010 0.000 0.355 130 M C -0.641 175.656 176.300 -0.005 0.000 1.171 130 M CA -0.631 54.673 55.300 0.006 0.000 1.069 130 M CB 0.601 33.206 32.600 0.007 0.000 1.622 130 M HN 0.446 nan 8.290 nan 0.000 0.459 131 I N 2.247 122.814 120.570 -0.005 0.000 2.460 131 I HA 0.227 4.391 4.170 -0.010 0.000 0.298 131 I C 0.305 176.419 176.117 -0.005 0.000 0.989 131 I CA -0.488 60.798 61.300 -0.023 0.000 1.173 131 I CB 1.357 39.317 38.000 -0.065 0.000 1.338 131 I HN 0.498 nan 8.210 nan 0.000 0.456 132 D N 4.087 124.480 120.400 -0.011 0.000 2.402 132 D HA 0.019 4.653 4.640 -0.010 0.000 0.235 132 D C 0.242 176.542 176.300 0.001 0.000 1.226 132 D CA 0.250 54.249 54.000 -0.002 0.000 0.918 132 D CB 0.814 41.611 40.800 -0.005 0.000 1.043 132 D HN 0.383 nan 8.370 nan 0.000 0.506 133 S N 3.196 118.905 115.700 0.015 0.000 2.549 133 S HA 0.130 4.594 4.470 -0.010 0.000 0.283 133 S C -1.098 173.512 174.600 0.017 0.000 1.320 133 S CA -1.085 57.131 58.200 0.026 0.000 1.058 133 S CB 0.983 64.210 63.200 0.045 0.000 0.882 133 S HN 0.335 nan 8.310 nan 0.000 0.498 134 P HA 0.221 nan 4.420 nan 0.000 0.249 134 P C -0.267 177.041 177.300 0.014 0.000 1.229 134 P CA 0.332 63.439 63.100 0.011 0.000 0.788 134 P CB -0.001 31.704 31.700 0.008 0.000 1.072 135 I N 2.158 122.740 120.570 0.020 0.000 2.312 135 I HA 0.277 4.441 4.170 -0.010 0.000 0.290 135 I C -2.313 173.814 176.117 0.016 0.000 1.008 135 I CA -2.885 58.426 61.300 0.018 0.000 1.226 135 I CB 1.247 39.260 38.000 0.021 0.000 1.371 135 I HN -0.282 nan 8.210 nan 0.000 0.468 136 P HA -0.006 nan 4.420 nan 0.000 0.266 136 P C -0.541 176.765 177.300 0.011 0.000 1.195 136 P CA 0.295 63.401 63.100 0.011 0.000 0.768 136 P CB 0.280 31.986 31.700 0.010 0.000 0.838 137 D N -0.603 119.803 120.400 0.011 0.000 2.746 137 D HA -0.112 4.522 4.640 -0.010 0.000 0.236 137 D C -0.233 176.073 176.300 0.010 0.000 1.129 137 D CA 1.424 55.430 54.000 0.010 0.000 0.691 137 D CB -1.664 39.141 40.800 0.008 0.000 1.077 137 D HN 0.559 nan 8.370 nan 0.000 0.432 138 T N -2.918 111.644 114.554 0.014 0.000 2.903 138 T HA 0.600 4.944 4.350 -0.010 0.000 0.299 138 T C -0.631 174.083 174.700 0.023 0.000 1.093 138 T CA -0.957 61.153 62.100 0.017 0.000 1.002 138 T CB 3.477 72.359 68.868 0.022 0.000 1.127 138 T HN 0.102 nan 8.240 nan 0.000 0.488 139 E N 0.783 120.998 120.200 0.025 0.000 2.187 139 E HA 0.518 4.862 4.350 -0.010 0.000 0.268 139 E C -1.323 175.312 176.600 0.059 0.000 0.896 139 E CA -0.710 55.711 56.400 0.033 0.000 0.766 139 E CB 1.752 31.465 29.700 0.022 0.000 1.142 139 E HN 0.674 nan 8.360 nan 0.000 0.408 140 S N 4.416 120.170 115.700 0.090 0.000 2.605 140 S HA 0.438 4.902 4.470 -0.010 0.000 0.308 140 S C -1.250 173.428 174.600 0.130 0.000 1.113 140 S CA -0.817 57.493 58.200 0.183 0.000 1.049 140 S CB 0.414 63.745 63.200 0.218 0.000 1.001 140 S HN 0.495 nan 8.310 nan 0.000 0.480 141 K N 3.754 124.256 120.400 0.171 0.000 2.426 141 K HA 0.618 4.932 4.320 -0.010 0.000 0.251 141 K C -1.302 175.379 176.600 0.136 0.000 0.941 141 K CA -1.079 55.271 56.287 0.105 0.000 0.808 141 K CB 1.155 33.694 32.500 0.064 0.000 1.265 141 K HN 0.377 nan 8.250 nan 0.000 0.432 142 I N 2.806 123.413 120.570 0.062 0.000 2.355 142 I HA 0.233 4.397 4.170 -0.010 0.000 0.288 142 I C -0.386 175.757 176.117 0.043 0.000 0.999 142 I CA -1.013 60.318 61.300 0.053 0.000 1.163 142 I CB 1.225 39.226 38.000 0.001 0.000 1.316 142 I HN 0.440 nan 8.210 nan 0.000 0.454 143 V N 6.856 126.801 119.914 0.051 0.000 2.427 143 V HA 0.371 4.485 4.120 -0.010 0.000 0.286 143 V C 0.474 176.593 176.094 0.041 0.000 1.034 143 V CA -0.920 61.404 62.300 0.039 0.000 0.893 143 V CB 1.703 33.548 31.823 0.037 0.000 0.982 143 V HN 0.513 nan 8.190 nan 0.000 0.452 144 K N 4.515 124.937 120.400 0.036 0.000 2.253 144 K HA 0.514 4.828 4.320 -0.010 0.000 0.277 144 K C -0.332 176.299 176.600 0.051 0.000 1.053 144 K CA -0.210 56.103 56.287 0.044 0.000 0.892 144 K CB 1.743 34.267 32.500 0.040 0.000 1.102 144 K HN 0.729 nan 8.250 nan 0.000 0.469 145 E N 3.039 123.281 120.200 0.069 0.000 2.249 145 E HA 0.359 4.703 4.350 -0.010 0.000 0.263 145 E C -2.402 174.277 176.600 0.131 0.000 0.950 145 E CA -2.289 54.168 56.400 0.095 0.000 0.827 145 E CB 1.385 31.154 29.700 0.114 0.000 1.220 145 E HN 0.253 nan 8.360 nan 0.000 0.411 146 P HA -0.087 nan 4.420 nan 0.000 0.268 146 P C 0.721 178.145 177.300 0.206 0.000 1.205 146 P CA 0.174 63.422 63.100 0.247 0.000 0.771 146 P CB 0.821 32.757 31.700 0.393 0.000 0.858 147 V N 2.144 122.131 119.914 0.122 0.000 2.594 147 V HA 0.003 4.117 4.120 -0.010 0.000 0.253 147 V C 1.172 177.194 176.094 -0.121 0.000 1.069 147 V CA 2.776 65.083 62.300 0.013 0.000 1.082 147 V CB -1.053 30.756 31.823 -0.024 0.000 0.680 147 V HN 1.015 nan 8.190 nan 0.000 0.469 148 G N -1.120 107.534 108.800 -0.244 0.000 2.178 148 G HA2 -0.071 3.883 3.960 -0.010 0.000 0.147 148 G HA3 -0.071 3.883 3.960 -0.010 0.000 0.147 148 G C -0.614 173.963 174.900 -0.537 0.000 1.245 148 G CA -0.154 44.419 45.100 -0.879 0.000 1.275 148 G HN 0.500 nan 8.290 nan 0.000 0.491 149 V N 1.799 121.480 119.914 -0.389 0.000 2.432 149 V HA 0.578 4.692 4.120 -0.010 0.000 0.275 149 V C 0.684 176.749 176.094 -0.049 0.000 1.043 149 V CA 0.131 62.345 62.300 -0.144 0.000 0.925 149 V CB 0.798 32.554 31.823 -0.112 0.000 0.985 149 V HN 1.538 nan 8.190 nan 0.000 0.466 150 V N 2.207 122.142 119.914 0.035 0.000 2.604 150 V HA 0.894 5.008 4.120 -0.010 0.000 0.305 150 V C -0.099 176.048 176.094 0.088 0.000 1.043 150 V CA -0.412 61.937 62.300 0.081 0.000 0.888 150 V CB 1.866 33.818 31.823 0.214 0.000 0.995 150 V HN 0.887 nan 8.190 nan 0.000 0.429 151 T N 2.184 116.784 114.554 0.077 0.000 2.859 151 T HA 0.765 5.109 4.350 -0.010 0.000 0.281 151 T C -0.610 174.162 174.700 0.119 0.000 1.005 151 T CA -0.605 61.545 62.100 0.083 0.000 1.025 151 T CB 1.677 70.580 68.868 0.059 0.000 0.977 151 T HN 0.894 nan 8.240 nan 0.000 0.458 152 Q N 1.812 121.689 119.800 0.127 0.000 2.285 152 Q HA 0.596 4.930 4.340 -0.010 0.000 0.269 152 Q C -1.232 174.852 176.000 0.139 0.000 1.030 152 Q CA -0.595 55.297 55.803 0.147 0.000 0.788 152 Q CB 2.600 31.429 28.738 0.151 0.000 1.266 152 Q HN 0.696 nan 8.270 nan 0.000 0.438 153 I N 2.014 122.683 120.570 0.165 0.000 2.466 153 I HA 0.434 4.598 4.170 -0.010 0.000 0.289 153 I C -0.166 175.991 176.117 0.067 0.000 1.026 153 I CA -0.580 60.829 61.300 0.182 0.000 1.078 153 I CB 2.140 40.348 38.000 0.346 0.000 1.249 153 I HN 0.618 nan 8.210 nan 0.000 0.429 154 T N 3.441 118.003 114.554 0.015 0.000 2.930 154 T HA 0.734 5.078 4.350 -0.010 0.000 0.290 154 T C -2.831 171.800 174.700 -0.116 0.000 1.052 154 T CA -1.998 60.040 62.100 -0.102 0.000 1.017 154 T CB 2.434 71.266 68.868 -0.060 0.000 1.137 154 T HN 0.256 nan 8.240 nan 0.000 0.511 155 P HA 0.376 nan 4.420 nan 0.000 0.307 155 P C 0.439 177.649 177.300 -0.149 0.000 1.307 155 P CA -0.912 62.016 63.100 -0.287 0.000 0.814 155 P CB 1.260 32.632 31.700 -0.546 0.000 1.311 156 W N 0.337 121.625 121.300 -0.020 0.000 3.211 156 W HA 0.069 4.722 4.660 -0.011 0.000 0.292 156 W C 0.761 177.284 176.519 0.008 0.000 1.268 156 W CA 0.144 57.484 57.345 -0.008 0.000 1.702 156 W CB -1.372 28.075 29.460 -0.021 0.000 1.092 156 W HN 0.222 nan 8.180 nan 0.000 0.643 157 N N 1.514 120.233 118.700 0.032 0.000 2.305 157 N HA -0.153 4.581 4.740 -0.010 0.000 0.179 157 N C -0.172 175.322 175.510 -0.027 0.000 1.019 157 N CA 0.842 53.972 53.050 0.134 0.000 0.869 157 N CB -1.083 37.378 38.487 -0.043 0.000 1.000 157 N HN 0.134 nan 8.380 nan 0.000 0.431 158 Y N 0.043 120.335 120.300 -0.013 0.000 2.470 158 Y HA 0.444 4.988 4.550 -0.011 0.000 0.352 158 Y C -1.835 173.985 175.900 -0.133 0.000 0.967 158 Y CA -2.150 55.900 58.100 -0.085 0.000 1.121 158 Y CB 1.726 40.067 38.460 -0.199 0.000 1.149 158 Y HN -0.009 nan 8.280 nan 0.000 0.641 159 P HA -0.240 nan 4.420 nan 0.000 0.213 159 P C 1.844 179.146 177.300 0.004 0.000 1.170 159 P CA 1.248 64.357 63.100 0.016 0.000 0.902 159 P CB 0.502 32.231 31.700 0.049 0.000 0.789 160 L N -1.561 119.677 121.223 0.026 0.000 2.156 160 L HA -0.029 4.305 4.340 -0.010 0.000 0.208 160 L C 2.201 179.078 176.870 0.011 0.000 1.095 160 L CA 1.384 56.258 54.840 0.056 0.000 0.770 160 L CB -1.512 40.602 42.059 0.092 0.000 0.914 160 L HN -0.159 nan 8.230 nan 0.000 0.439 161 L N -0.517 120.674 121.223 -0.053 0.000 1.994 161 L HA -0.245 4.089 4.340 -0.010 0.000 0.208 161 L C 2.459 178.973 176.870 -0.594 0.000 1.071 161 L CA 1.866 56.572 54.840 -0.224 0.000 0.745 161 L CB -0.596 41.324 42.059 -0.231 0.000 0.892 161 L HN 0.382 nan 8.230 nan 0.000 0.431 162 Q N -0.767 118.693 119.800 -0.566 0.000 2.170 162 Q HA -0.134 4.199 4.340 -0.010 0.000 0.203 162 Q C 2.231 178.078 176.000 -0.256 0.000 0.976 162 Q CA 1.454 56.895 55.803 -0.602 0.000 0.858 162 Q CB -0.365 28.118 28.738 -0.426 0.000 0.907 162 Q HN 0.700 nan 8.270 nan 0.000 0.433 163 A N 0.956 123.704 122.820 -0.119 0.000 1.898 163 A HA -0.203 4.111 4.320 -0.010 0.000 0.216 163 A C 2.263 179.853 177.584 0.009 0.000 1.181 163 A CA 1.696 53.737 52.037 0.007 0.000 0.620 163 A CB -0.703 18.351 19.000 0.091 0.000 0.819 163 A HN 0.452 nan 8.150 nan 0.000 0.442 164 S N -1.575 114.115 115.700 -0.016 0.000 2.383 164 S HA -0.195 4.269 4.470 -0.010 0.000 0.227 164 S C 1.671 176.208 174.600 -0.105 0.000 1.026 164 S CA 1.247 59.350 58.200 -0.162 0.000 0.981 164 S CB -0.717 62.396 63.200 -0.145 0.000 0.818 164 S HN 0.636 nan 8.310 nan 0.000 0.472 165 W N 2.557 123.730 121.300 -0.212 0.000 2.421 165 W HA 0.203 4.856 4.660 -0.011 0.000 0.270 165 W C 2.306 178.705 176.519 -0.199 0.000 1.233 165 W CA 0.210 57.456 57.345 -0.166 0.000 1.226 165 W CB -0.387 29.003 29.460 -0.116 0.000 1.121 165 W HN 0.443 nan 8.180 nan 0.000 0.579 166 K N -0.672 119.761 120.400 0.055 0.000 2.141 166 K HA 0.070 4.384 4.320 -0.010 0.000 0.202 166 K C 1.926 178.382 176.600 -0.240 0.000 1.045 166 K CA 0.821 57.099 56.287 -0.015 0.000 0.971 166 K CB -0.499 32.061 32.500 0.100 0.000 0.795 166 K HN 0.019 nan 8.250 nan 0.000 0.459 167 I N 1.776 122.252 120.570 -0.157 0.000 2.226 167 I HA -0.267 3.897 4.170 -0.010 0.000 0.245 167 I C 2.567 178.549 176.117 -0.225 0.000 1.100 167 I CA 1.120 62.328 61.300 -0.153 0.000 1.374 167 I CB -0.373 37.631 38.000 0.005 0.000 1.057 167 I HN 0.142 nan 8.210 nan 0.000 0.413 168 A N 1.668 124.283 122.820 -0.342 0.000 1.865 168 A HA -0.124 4.190 4.320 -0.010 0.000 0.217 168 A C 0.108 177.433 177.584 -0.431 0.000 1.191 168 A CA 1.898 53.755 52.037 -0.301 0.000 0.623 168 A CB -2.036 16.691 19.000 -0.454 0.000 0.826 168 A HN 0.290 nan 8.150 nan 0.000 0.444 169 P HA -0.058 nan 4.420 nan 0.000 0.219 169 P C 1.581 178.503 177.300 -0.630 0.000 1.150 169 P CA 1.765 64.350 63.100 -0.859 0.000 0.814 169 P CB -0.153 30.927 31.700 -1.034 0.000 0.787 170 A N 0.525 122.802 122.820 -0.904 0.000 1.883 170 A HA -0.146 4.168 4.320 -0.010 0.000 0.217 170 A C 2.429 179.971 177.584 -0.070 0.000 1.186 170 A CA 1.497 53.191 52.037 -0.571 0.000 0.624 170 A CB -1.626 17.095 19.000 -0.465 0.000 0.822 170 A HN 0.121 nan 8.150 nan 0.000 0.444 171 L N -0.985 120.225 121.223 -0.022 0.000 2.093 171 L HA -0.144 4.190 4.340 -0.010 0.000 0.208 171 L C 3.110 180.223 176.870 0.405 0.000 1.085 171 L CA 0.895 55.904 54.840 0.282 0.000 0.755 171 L CB -0.577 41.552 42.059 0.117 0.000 0.904 171 L HN 0.448 nan 8.230 nan 0.000 0.435 172 A N 0.318 123.250 122.820 0.185 0.000 1.908 172 A HA -0.233 4.081 4.320 -0.010 0.000 0.218 172 A C 2.356 179.990 177.584 0.083 0.000 1.181 172 A CA 2.395 54.525 52.037 0.156 0.000 0.627 172 A CB -0.945 18.142 19.000 0.145 0.000 0.818 172 A HN 0.524 nan 8.150 nan 0.000 0.445 173 T N -4.585 110.017 114.554 0.080 0.000 3.088 173 T HA 0.385 4.729 4.350 -0.010 0.000 0.259 173 T C 1.371 176.109 174.700 0.063 0.000 1.122 173 T CA 1.146 63.293 62.100 0.079 0.000 1.095 173 T CB 0.095 69.045 68.868 0.138 0.000 0.930 173 T HN 1.762 nan 8.240 nan 0.000 0.508 174 G N 0.241 109.091 108.800 0.083 0.000 2.144 174 G HA2 -0.217 3.737 3.960 -0.010 0.000 0.218 174 G HA3 -0.217 3.737 3.960 -0.010 0.000 0.218 174 G C 0.237 175.371 174.900 0.389 0.000 0.988 174 G CA -0.349 44.766 45.100 0.025 0.000 0.659 174 G HN 0.717 nan 8.290 nan 0.000 0.522 175 C N 0.884 120.439 119.300 0.423 0.000 2.649 175 C HA 0.682 5.136 4.460 -0.010 0.000 0.377 175 C C 1.318 176.572 174.990 0.440 0.000 1.321 175 C CA 0.100 59.386 59.018 0.448 0.000 2.368 175 C CB 1.163 29.085 27.740 0.304 0.000 2.597 175 C HN 0.567 nan 8.230 nan 0.000 0.678 176 S N 0.958 116.879 115.700 0.369 0.000 2.525 176 S HA 0.753 5.217 4.470 -0.010 0.000 0.290 176 S C -0.594 174.082 174.600 0.125 0.000 1.152 176 S CA -0.534 57.800 58.200 0.223 0.000 1.072 176 S CB 1.008 64.350 63.200 0.235 0.000 1.027 176 S HN 0.555 nan 8.310 nan 0.000 0.500 177 L N 0.312 121.580 121.223 0.075 0.000 2.354 177 L HA 0.956 5.290 4.340 -0.010 0.000 0.264 177 L C -1.178 175.742 176.870 0.083 0.000 1.008 177 L CA -0.920 53.967 54.840 0.079 0.000 0.819 177 L CB 1.439 43.536 42.059 0.063 0.000 1.339 177 L HN 0.328 nan 8.230 nan 0.000 0.420 178 V N 2.579 122.543 119.914 0.083 0.000 2.443 178 V HA 0.620 4.734 4.120 -0.010 0.000 0.293 178 V C -0.308 175.841 176.094 0.092 0.000 1.021 178 V CA -0.231 62.110 62.300 0.068 0.000 0.848 178 V CB 1.408 33.240 31.823 0.016 0.000 0.998 178 V HN 0.950 nan 8.190 nan 0.000 0.424 179 M N 5.276 124.944 119.600 0.113 0.000 2.268 179 M HA 0.569 5.043 4.480 -0.010 0.000 0.344 179 M C -0.839 175.482 176.300 0.035 0.000 1.106 179 M CA -0.076 55.299 55.300 0.124 0.000 1.010 179 M CB 1.350 34.122 32.600 0.287 0.000 1.649 179 M HN 0.555 nan 8.290 nan 0.000 0.443 180 K N 7.279 127.714 120.400 0.058 0.000 2.604 180 K HA 0.567 4.881 4.320 -0.010 0.000 0.247 180 K C -2.954 173.686 176.600 0.066 0.000 0.956 180 K CA -1.688 54.624 56.287 0.041 0.000 0.896 180 K CB 1.689 34.219 32.500 0.049 0.000 1.131 180 K HN 0.449 nan 8.250 nan 0.000 0.440 181 P HA 0.015 nan 4.420 nan 0.000 0.277 181 P C -0.372 176.981 177.300 0.088 0.000 1.271 181 P CA -0.431 62.713 63.100 0.074 0.000 0.795 181 P CB 0.871 32.619 31.700 0.081 0.000 1.101 182 S N 0.355 116.117 115.700 0.103 0.000 2.552 182 S HA -0.037 4.427 4.470 -0.010 0.000 0.289 182 S C 1.593 176.269 174.600 0.128 0.000 1.304 182 S CA -0.306 57.982 58.200 0.146 0.000 1.063 182 S CB -0.221 63.118 63.200 0.232 0.000 0.848 182 S HN 0.493 nan 8.310 nan 0.000 0.499 183 E N 5.260 125.529 120.200 0.114 0.000 2.265 183 E HA -0.206 4.138 4.350 -0.010 0.000 0.196 183 E C 1.636 178.284 176.600 0.080 0.000 0.996 183 E CA 1.514 57.965 56.400 0.085 0.000 0.832 183 E CB -0.587 29.152 29.700 0.066 0.000 0.756 183 E HN 0.937 nan 8.360 nan 0.000 0.491 184 I N -0.346 120.276 120.570 0.087 0.000 3.728 184 I HA 0.146 4.310 4.170 -0.010 0.000 0.307 184 I C 0.558 176.719 176.117 0.073 0.000 1.276 184 I CA 0.724 62.056 61.300 0.053 0.000 1.285 184 I CB 0.082 38.069 38.000 -0.021 0.000 1.038 184 I HN -0.028 nan 8.210 nan 0.000 0.445 185 T N -1.119 113.502 114.554 0.112 0.000 3.542 185 T HA 0.439 4.783 4.350 -0.010 0.000 0.276 185 T C -2.127 172.633 174.700 0.101 0.000 1.412 185 T CA -1.075 61.089 62.100 0.108 0.000 1.664 185 T CB 0.927 69.880 68.868 0.143 0.000 0.863 185 T HN 0.093 nan 8.240 nan 0.000 0.661 186 P HA 0.291 nan 4.420 nan 0.000 0.267 186 P C 1.494 178.854 177.300 0.100 0.000 1.289 186 P CA -0.281 62.882 63.100 0.106 0.000 0.866 186 P CB 0.374 32.146 31.700 0.121 0.000 1.309 187 L N 0.593 121.854 121.223 0.064 0.000 1.994 187 L HA -0.129 4.205 4.340 -0.010 0.000 0.208 187 L C 2.657 179.537 176.870 0.018 0.000 1.071 187 L CA 2.606 57.447 54.840 0.003 0.000 0.745 187 L CB -1.957 40.049 42.059 -0.089 0.000 0.892 187 L HN 0.095 nan 8.230 nan 0.000 0.431 188 T N -4.817 109.757 114.554 0.032 0.000 2.995 188 T HA -0.103 4.241 4.350 -0.010 0.000 0.269 188 T C 1.723 176.489 174.700 0.110 0.000 1.091 188 T CA 1.403 63.534 62.100 0.052 0.000 1.128 188 T CB -0.504 68.391 68.868 0.045 0.000 0.891 188 T HN 0.215 nan 8.240 nan 0.000 0.492 189 T N 2.102 116.738 114.554 0.137 0.000 2.812 189 T HA 0.190 4.534 4.350 -0.010 0.000 0.264 189 T C 1.891 176.771 174.700 0.300 0.000 1.042 189 T CA 0.890 63.123 62.100 0.221 0.000 1.140 189 T CB -0.374 68.606 68.868 0.187 0.000 0.870 189 T HN 0.370 nan 8.240 nan 0.000 0.445 190 I N 0.912 121.613 120.570 0.219 0.000 2.208 190 I HA -0.191 3.973 4.170 -0.010 0.000 0.245 190 I C 2.790 179.067 176.117 0.266 0.000 1.097 190 I CA 1.151 62.616 61.300 0.275 0.000 1.363 190 I CB -0.240 37.885 38.000 0.208 0.000 1.051 190 I HN 0.055 nan 8.210 nan 0.000 0.413 191 R N 0.771 121.355 120.500 0.139 0.000 2.081 191 R HA -0.134 4.200 4.340 -0.010 0.000 0.235 191 R C 2.185 178.539 176.300 0.089 0.000 1.131 191 R CA 1.543 57.682 56.100 0.064 0.000 0.960 191 R CB -0.966 29.336 30.300 0.003 0.000 0.856 191 R HN 0.246 nan 8.270 nan 0.000 0.436 192 V N -0.082 119.911 119.914 0.131 0.000 2.515 192 V HA -0.146 3.968 4.120 -0.010 0.000 0.250 192 V C 1.627 177.736 176.094 0.024 0.000 1.058 192 V CA 1.628 63.967 62.300 0.064 0.000 1.064 192 V CB -0.450 31.421 31.823 0.080 0.000 0.675 192 V HN 0.312 nan 8.190 nan 0.000 0.461 193 F N 0.826 120.807 119.950 0.051 0.000 2.234 193 F HA -0.085 4.433 4.527 -0.014 0.000 0.299 193 F C 2.374 178.199 175.800 0.042 0.000 1.087 193 F CA 1.946 59.944 58.000 -0.003 0.000 1.340 193 F CB -0.241 38.759 39.000 -0.000 0.000 1.031 193 F HN 0.261 nan 8.300 nan 0.000 0.500 194 E N 0.129 120.524 120.200 0.326 0.000 2.077 194 E HA -0.203 4.141 4.350 -0.010 0.000 0.193 194 E C 2.276 178.913 176.600 0.060 0.000 0.989 194 E CA 1.264 57.792 56.400 0.213 0.000 0.800 194 E CB -0.335 29.387 29.700 0.035 0.000 0.746 194 E HN 0.395 nan 8.360 nan 0.000 0.452 195 L N 0.192 121.414 121.223 -0.001 0.000 2.093 195 L HA -0.160 4.174 4.340 -0.010 0.000 0.208 195 L C 2.573 179.426 176.870 -0.029 0.000 1.085 195 L CA 0.945 55.765 54.840 -0.034 0.000 0.755 195 L CB -0.321 41.705 42.059 -0.056 0.000 0.904 195 L HN 0.204 nan 8.230 nan 0.000 0.435 196 M N -0.630 118.923 119.600 -0.078 0.000 2.175 196 M HA -0.213 4.261 4.480 -0.010 0.000 0.264 196 M C 2.245 178.596 176.300 0.085 0.000 1.063 196 M CA 1.577 56.861 55.300 -0.027 0.000 1.119 196 M CB -0.389 32.026 32.600 -0.307 0.000 1.377 196 M HN 0.251 nan 8.290 nan 0.000 0.415 197 E N 0.962 121.158 120.200 -0.007 0.000 2.077 197 E HA -0.226 4.118 4.350 -0.010 0.000 0.193 197 E C 1.644 178.280 176.600 0.060 0.000 0.989 197 E CA 1.390 57.810 56.400 0.034 0.000 0.800 197 E CB 0.071 29.775 29.700 0.006 0.000 0.746 197 E HN 0.536 nan 8.360 nan 0.000 0.452 198 E N -0.078 120.148 120.200 0.043 0.000 2.110 198 E HA -0.178 4.166 4.350 -0.010 0.000 0.193 198 E C 2.214 178.808 176.600 -0.010 0.000 0.988 198 E CA 1.337 57.752 56.400 0.024 0.000 0.804 198 E CB 0.070 29.784 29.700 0.022 0.000 0.745 198 E HN 0.170 nan 8.360 nan 0.000 0.458 199 V N 0.191 120.092 119.914 -0.021 0.000 2.295 199 V HA -0.122 3.992 4.120 -0.010 0.000 0.246 199 V C 1.103 177.049 176.094 -0.247 0.000 1.049 199 V CA 1.426 63.661 62.300 -0.109 0.000 1.024 199 V CB -0.855 30.919 31.823 -0.081 0.000 0.648 199 V HN 0.524 nan 8.190 nan 0.000 0.447 200 G N -0.390 108.251 108.800 -0.264 0.000 3.445 200 G HA2 -0.080 3.874 3.960 -0.010 0.000 0.686 200 G HA3 -0.080 3.874 3.960 -0.010 0.000 0.686 200 G C -0.990 173.508 174.900 -0.670 0.000 1.113 200 G CA -0.736 44.193 45.100 -0.284 0.000 0.974 200 G HN 0.204 nan 8.290 nan 0.000 0.492 201 F N 2.108 121.970 119.950 -0.146 0.000 2.599 201 F HA 0.672 5.191 4.527 -0.014 0.000 0.311 201 F C -1.870 173.850 175.800 -0.134 0.000 1.076 201 F CA -2.118 55.718 58.000 -0.273 0.000 0.937 201 F CB 2.193 40.902 39.000 -0.485 0.000 1.282 201 F HN 0.321 nan 8.300 nan 0.000 0.460 202 P HA 0.011 nan 4.420 nan 0.000 0.266 202 P C -0.776 176.568 177.300 0.074 0.000 1.195 202 P CA -0.413 62.742 63.100 0.091 0.000 0.768 202 P CB 0.519 32.306 31.700 0.145 0.000 0.838 203 K N 1.991 122.425 120.400 0.056 0.000 2.504 203 K HA 0.117 4.431 4.320 -0.010 0.000 0.278 203 K C 1.180 177.789 176.600 0.014 0.000 1.025 203 K CA 1.133 57.434 56.287 0.023 0.000 1.093 203 K CB -0.730 31.775 32.500 0.007 0.000 0.873 203 K HN 0.763 nan 8.250 nan 0.000 0.483 204 G N 2.720 111.511 108.800 -0.015 0.000 2.241 204 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.244 204 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.244 204 G C 0.961 175.874 174.900 0.023 0.000 0.998 204 G CA 0.462 45.557 45.100 -0.007 0.000 0.621 204 G HN 0.670 nan 8.290 nan 0.000 0.519 205 T N 0.940 115.505 114.554 0.018 0.000 2.746 205 T HA 0.175 4.519 4.350 -0.010 0.000 0.267 205 T C 1.366 176.020 174.700 -0.077 0.000 1.039 205 T CA 1.499 63.582 62.100 -0.028 0.000 1.142 205 T CB -0.178 68.582 68.868 -0.180 0.000 0.866 205 T HN 1.122 nan 8.240 nan 0.000 0.444 206 I N -0.888 119.649 120.570 -0.055 0.000 2.569 206 I HA 0.618 4.782 4.170 -0.010 0.000 0.296 206 I C -1.285 174.978 176.117 0.243 0.000 1.028 206 I CA -1.108 60.209 61.300 0.030 0.000 1.082 206 I CB 2.081 39.975 38.000 -0.177 0.000 1.264 206 I HN -0.132 nan 8.210 nan 0.000 0.429 207 N N 5.058 123.947 118.700 0.315 0.000 2.308 207 N HA 0.490 5.223 4.740 -0.010 0.000 0.283 207 N C -1.924 173.573 175.510 -0.022 0.000 1.105 207 N CA -0.545 52.591 53.050 0.143 0.000 0.840 207 N CB 3.193 41.675 38.487 -0.009 0.000 1.633 207 N HN 0.545 nan 8.380 nan 0.000 0.476 208 L N 2.771 123.768 121.223 -0.376 0.000 2.343 208 L HA 0.581 4.915 4.340 -0.010 0.000 0.278 208 L C -1.318 175.374 176.870 -0.297 0.000 0.996 208 L CA -0.552 53.886 54.840 -0.670 0.000 0.831 208 L CB 0.829 42.074 42.059 -1.356 0.000 1.232 208 L HN 0.429 nan 8.230 nan 0.000 0.413 209 I N 6.000 126.464 120.570 -0.177 0.000 2.412 209 I HA 0.406 4.570 4.170 -0.010 0.000 0.296 209 I C -0.384 175.703 176.117 -0.051 0.000 0.987 209 I CA -0.526 60.722 61.300 -0.086 0.000 1.180 209 I CB 1.690 39.661 38.000 -0.047 0.000 1.340 209 I HN 0.555 nan 8.210 nan 0.000 0.455 210 L N 4.938 126.150 121.223 -0.018 0.000 2.341 210 L HA 0.891 5.225 4.340 -0.010 0.000 0.278 210 L C 0.211 177.094 176.870 0.021 0.000 1.005 210 L CA -0.325 54.523 54.840 0.014 0.000 0.818 210 L CB 1.942 44.023 42.059 0.035 0.000 1.259 210 L HN 0.828 nan 8.230 nan 0.000 0.418 211 G N 1.515 110.335 108.800 0.033 0.000 2.350 211 G HA2 0.408 4.362 3.960 -0.010 0.000 0.304 211 G HA3 0.408 4.362 3.960 -0.010 0.000 0.304 211 G C -1.550 173.374 174.900 0.040 0.000 1.421 211 G CA -0.301 44.818 45.100 0.031 0.000 0.934 211 G HN 0.745 nan 8.290 nan 0.000 0.632 212 A N -0.285 122.556 122.820 0.034 0.000 2.462 212 A HA 0.596 4.910 4.320 -0.010 0.000 0.243 212 A C 1.801 179.405 177.584 0.033 0.000 1.076 212 A CA 1.238 53.296 52.037 0.036 0.000 0.773 212 A CB 0.533 19.547 19.000 0.023 0.000 1.010 212 A HN 2.292 nan 8.150 nan 0.000 0.493 213 G N 0.895 109.719 108.800 0.040 0.000 2.450 213 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.220 213 G HA3 -0.218 3.736 3.960 -0.010 0.000 0.220 213 G C 1.732 176.630 174.900 -0.004 0.000 1.130 213 G CA 1.451 46.568 45.100 0.028 0.000 0.760 213 G HN 1.276 nan 8.290 nan 0.000 0.557 214 S N -0.219 115.473 115.700 -0.013 0.000 2.447 214 S HA -0.019 4.445 4.470 -0.010 0.000 0.233 214 S C 1.923 176.519 174.600 -0.006 0.000 1.006 214 S CA 1.620 59.803 58.200 -0.027 0.000 0.957 214 S CB 0.046 63.231 63.200 -0.024 0.000 0.773 214 S HN 0.611 nan 8.310 nan 0.000 0.507 215 E N 0.610 120.813 120.200 0.006 0.000 2.244 215 E HA 0.037 4.381 4.350 -0.010 0.000 0.196 215 E C 1.667 178.278 176.600 0.018 0.000 0.939 215 E CA 0.822 57.229 56.400 0.012 0.000 0.884 215 E CB 0.521 30.227 29.700 0.011 0.000 0.850 215 E HN 0.502 nan 8.360 nan 0.000 0.481 216 V N -3.033 116.894 119.914 0.021 0.000 3.645 216 V HA 0.456 4.570 4.120 -0.010 0.000 0.275 216 V C 1.861 177.975 176.094 0.034 0.000 1.356 216 V CA 0.555 62.870 62.300 0.026 0.000 1.051 216 V CB 0.332 32.168 31.823 0.021 0.000 0.828 216 V HN 0.206 nan 8.190 nan 0.000 0.441 217 G N 0.833 109.653 108.800 0.033 0.000 2.418 217 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.217 217 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.217 217 G C 1.098 176.029 174.900 0.051 0.000 1.158 217 G CA 1.275 46.398 45.100 0.038 0.000 0.771 217 G HN 0.502 nan 8.290 nan 0.000 0.545 218 D N 0.023 120.461 120.400 0.064 0.000 2.219 218 D HA -0.048 4.586 4.640 -0.010 0.000 0.205 218 D C 2.697 179.032 176.300 0.058 0.000 0.970 218 D CA 0.315 54.362 54.000 0.077 0.000 0.851 218 D CB -0.129 40.727 40.800 0.092 0.000 0.943 218 D HN 0.210 nan 8.370 nan 0.000 0.488 219 V N 0.768 120.719 119.914 0.062 0.000 2.358 219 V HA -0.208 3.906 4.120 -0.010 0.000 0.246 219 V C 2.422 178.570 176.094 0.091 0.000 1.047 219 V CA 1.251 63.603 62.300 0.087 0.000 1.035 219 V CB -0.325 31.547 31.823 0.082 0.000 0.658 219 V HN 0.218 nan 8.190 nan 0.000 0.452 220 M N 0.511 120.147 119.600 0.059 0.000 2.229 220 M HA -0.116 4.357 4.480 -0.010 0.000 0.264 220 M C 2.250 178.582 176.300 0.053 0.000 1.063 220 M CA 2.017 57.347 55.300 0.051 0.000 1.114 220 M CB -0.430 32.198 32.600 0.048 0.000 1.387 220 M HN 0.571 nan 8.290 nan 0.000 0.420 221 S N -1.067 114.658 115.700 0.043 0.000 2.486 221 S HA 0.105 4.569 4.470 -0.010 0.000 0.220 221 S C 1.718 176.328 174.600 0.015 0.000 1.011 221 S CA 0.559 58.771 58.200 0.020 0.000 0.921 221 S CB -0.196 63.000 63.200 -0.006 0.000 0.785 221 S HN 0.479 nan 8.310 nan 0.000 0.517 222 G N -0.208 108.610 108.800 0.031 0.000 3.192 222 G HA2 0.211 4.165 3.960 -0.010 0.000 0.239 222 G HA3 0.211 4.165 3.960 -0.010 0.000 0.239 222 G C 0.045 174.956 174.900 0.019 0.000 1.084 222 G CA -0.482 44.623 45.100 0.008 0.000 0.784 222 G HN 0.605 nan 8.290 nan 0.000 0.540 223 H N 1.088 120.149 119.070 -0.015 0.000 2.764 223 H HA 0.235 4.786 4.556 -0.007 0.000 0.341 223 H C 2.023 177.340 175.328 -0.019 0.000 1.072 223 H CA 0.176 56.216 56.048 -0.013 0.000 1.444 223 H CB 1.162 30.919 29.762 -0.008 0.000 1.458 223 H HN 0.169 nan 8.280 nan 0.000 0.572 224 K N 2.946 123.220 120.400 -0.211 0.000 2.280 224 K HA -0.106 4.208 4.320 -0.010 0.000 0.202 224 K C 0.593 177.248 176.600 0.091 0.000 1.047 224 K CA 1.403 57.657 56.287 -0.054 0.000 0.942 224 K CB 0.304 32.732 32.500 -0.120 0.000 0.739 224 K HN 0.529 nan 8.250 nan 0.000 0.457 225 E N 1.224 121.621 120.200 0.329 0.000 2.489 225 E HA 0.055 4.399 4.350 -0.010 0.000 0.193 225 E C -0.111 176.527 176.600 0.064 0.000 1.057 225 E CA 0.085 56.591 56.400 0.176 0.000 0.866 225 E CB 0.370 30.172 29.700 0.169 0.000 0.916 225 E HN 0.103 nan 8.360 nan 0.000 0.500 226 V N 2.296 122.257 119.914 0.078 0.000 2.498 226 V HA 0.039 4.153 4.120 -0.010 0.000 0.279 226 V C 1.044 177.126 176.094 -0.019 0.000 1.048 226 V CA 0.011 62.320 62.300 0.015 0.000 0.967 226 V CB 1.541 33.387 31.823 0.037 0.000 0.988 226 V HN 0.021 nan 8.190 nan 0.000 0.473 227 D N 2.599 122.965 120.400 -0.057 0.000 2.380 227 D HA 0.198 4.831 4.640 -0.010 0.000 0.212 227 D C -0.015 176.244 176.300 -0.067 0.000 1.021 227 D CA 0.524 54.480 54.000 -0.073 0.000 0.884 227 D CB 1.348 42.074 40.800 -0.122 0.000 1.001 227 D HN 0.330 nan 8.370 nan 0.000 0.506 228 L N 0.760 121.947 121.223 -0.060 0.000 2.482 228 L HA 0.344 4.678 4.340 -0.010 0.000 0.263 228 L C -1.729 175.123 176.870 -0.030 0.000 0.957 228 L CA -0.702 54.094 54.840 -0.073 0.000 0.836 228 L CB 2.422 44.389 42.059 -0.154 0.000 1.324 228 L HN -0.349 nan 8.230 nan 0.000 0.406 229 V N 3.207 123.111 119.914 -0.017 0.000 2.384 229 V HA 0.663 4.777 4.120 -0.010 0.000 0.287 229 V C -0.077 176.048 176.094 0.052 0.000 1.020 229 V CA -0.403 61.915 62.300 0.030 0.000 0.850 229 V CB 1.342 33.182 31.823 0.029 0.000 0.987 229 V HN 0.806 nan 8.190 nan 0.000 0.436 230 S N 5.407 121.168 115.700 0.101 0.000 2.498 230 S HA 0.768 5.232 4.470 -0.010 0.000 0.317 230 S C -1.222 173.511 174.600 0.221 0.000 1.090 230 S CA -0.429 57.851 58.200 0.134 0.000 1.089 230 S CB 0.634 63.918 63.200 0.139 0.000 0.997 230 S HN 0.589 nan 8.310 nan 0.000 0.470 231 F N 3.623 123.601 119.950 0.047 0.000 2.556 231 F HA 0.680 5.200 4.527 -0.012 0.000 0.314 231 F C -0.675 175.148 175.800 0.038 0.000 1.106 231 F CA -0.191 57.832 58.000 0.039 0.000 0.911 231 F CB 2.126 41.144 39.000 0.030 0.000 1.190 231 F HN 0.438 nan 8.300 nan 0.000 0.448 232 T N 4.319 118.342 114.554 -0.884 0.000 2.841 232 T HA 0.814 5.158 4.350 -0.010 0.000 0.285 232 T C -0.178 173.754 174.700 -1.280 0.000 0.991 232 T CA -0.158 61.461 62.100 -0.801 0.000 0.966 232 T CB 1.291 69.940 68.868 -0.365 0.000 0.962 232 T HN 1.154 nan 8.240 nan 0.000 0.438 233 G N 1.689 109.937 108.800 -0.921 0.000 2.455 233 G HA2 0.523 4.477 3.960 -0.010 0.000 0.223 233 G HA3 0.523 4.477 3.960 -0.010 0.000 0.223 233 G C -0.425 174.371 174.900 -0.173 0.000 1.226 233 G CA -0.176 44.573 45.100 -0.585 0.000 0.948 233 G HN 0.887 nan 8.290 nan 0.000 0.478 234 G N -0.963 107.870 108.800 0.055 0.000 2.462 234 G HA2 0.534 4.488 3.960 -0.010 0.000 0.319 234 G HA3 0.534 4.488 3.960 -0.010 0.000 0.319 234 G C 1.028 176.049 174.900 0.201 0.000 1.171 234 G CA 0.031 45.167 45.100 0.060 0.000 0.920 234 G HN 0.997 nan 8.290 nan 0.000 0.499 235 I N -0.439 120.230 120.570 0.166 0.000 2.264 235 I HA -0.137 4.027 4.170 -0.010 0.000 0.248 235 I C 2.296 178.474 176.117 0.102 0.000 1.111 235 I CA 1.334 62.727 61.300 0.155 0.000 1.382 235 I CB 0.191 38.285 38.000 0.157 0.000 1.060 235 I HN 0.446 nan 8.210 nan 0.000 0.418 236 E N 0.164 120.417 120.200 0.089 0.000 2.047 236 E HA -0.166 4.178 4.350 -0.010 0.000 0.191 236 E C 2.192 178.812 176.600 0.034 0.000 0.987 236 E CA 1.812 58.247 56.400 0.058 0.000 0.799 236 E CB -0.610 29.123 29.700 0.055 0.000 0.752 236 E HN 0.476 nan 8.360 nan 0.000 0.449 237 T N 0.512 115.076 114.554 0.018 0.000 2.821 237 T HA -0.074 4.270 4.350 -0.010 0.000 0.267 237 T C 1.858 176.393 174.700 -0.275 0.000 1.046 237 T CA 1.294 63.332 62.100 -0.105 0.000 1.139 237 T CB -0.479 68.350 68.868 -0.065 0.000 0.871 237 T HN 0.362 nan 8.240 nan 0.000 0.454 238 G N 1.777 110.474 108.800 -0.171 0.000 2.446 238 G HA2 -0.225 3.728 3.960 -0.010 0.000 0.217 238 G HA3 -0.225 3.728 3.960 -0.010 0.000 0.217 238 G C 1.604 176.449 174.900 -0.091 0.000 1.168 238 G CA 0.746 45.746 45.100 -0.165 0.000 0.771 238 G HN 0.432 nan 8.290 nan 0.000 0.551 239 K N -0.643 119.745 120.400 -0.020 0.000 2.097 239 K HA -0.079 4.235 4.320 -0.010 0.000 0.205 239 K C 2.199 178.781 176.600 -0.030 0.000 1.050 239 K CA 1.230 57.508 56.287 -0.016 0.000 0.938 239 K CB -0.259 32.243 32.500 0.004 0.000 0.718 239 K HN 0.527 nan 8.250 nan 0.000 0.442 240 H N 0.877 119.884 119.070 -0.105 0.000 2.353 240 H HA -0.029 4.520 4.556 -0.011 0.000 0.300 240 H C 1.850 177.103 175.328 -0.124 0.000 1.090 240 H CA 1.663 57.650 56.048 -0.101 0.000 1.327 240 H CB 0.034 29.736 29.762 -0.100 0.000 1.383 240 H HN 0.065 nan 8.280 nan 0.000 0.508 241 I N -0.148 120.377 120.570 -0.074 0.000 2.226 241 I HA -0.282 3.881 4.170 -0.010 0.000 0.245 241 I C 2.660 178.702 176.117 -0.125 0.000 1.100 241 I CA 1.554 62.775 61.300 -0.132 0.000 1.374 241 I CB -0.229 37.606 38.000 -0.274 0.000 1.057 241 I HN 0.436 nan 8.210 nan 0.000 0.413 242 M N 0.760 120.295 119.600 -0.108 0.000 2.117 242 M HA -0.237 4.237 4.480 -0.010 0.000 0.262 242 M C 2.219 178.462 176.300 -0.095 0.000 1.065 242 M CA 1.872 57.125 55.300 -0.079 0.000 1.114 242 M CB -0.064 32.504 32.600 -0.054 0.000 1.361 242 M HN 0.014 nan 8.290 nan 0.000 0.408 243 K N -0.163 120.160 120.400 -0.127 0.000 2.097 243 K HA -0.168 4.146 4.320 -0.010 0.000 0.206 243 K C 1.715 178.220 176.600 -0.158 0.000 1.049 243 K CA 1.632 57.834 56.287 -0.141 0.000 0.933 243 K CB -0.337 32.062 32.500 -0.168 0.000 0.717 243 K HN 0.350 nan 8.250 nan 0.000 0.442 244 N N 0.755 119.332 118.700 -0.205 0.000 2.216 244 N HA -0.067 4.667 4.740 -0.010 0.000 0.183 244 N C 1.498 176.951 175.510 -0.095 0.000 1.017 244 N CA 1.113 54.064 53.050 -0.164 0.000 0.861 244 N CB -0.041 38.336 38.487 -0.183 0.000 0.986 244 N HN 0.173 nan 8.380 nan 0.000 0.428 245 A N 0.278 123.049 122.820 -0.082 0.000 1.972 245 A HA 0.038 4.352 4.320 -0.010 0.000 0.219 245 A C 2.238 179.790 177.584 -0.054 0.000 1.169 245 A CA 1.669 53.673 52.037 -0.055 0.000 0.635 245 A CB -0.979 17.993 19.000 -0.047 0.000 0.810 245 A HN 0.364 nan 8.150 nan 0.000 0.446 246 A N 0.461 123.243 122.820 -0.063 0.000 2.019 246 A HA -0.191 4.123 4.320 -0.010 0.000 0.219 246 A C 1.795 179.348 177.584 -0.052 0.000 1.164 246 A CA 1.564 53.568 52.037 -0.056 0.000 0.644 246 A CB -0.616 18.349 19.000 -0.060 0.000 0.805 246 A HN 0.569 nan 8.150 nan 0.000 0.449 247 N N 0.428 119.093 118.700 -0.058 0.000 2.272 247 N HA -0.137 4.597 4.740 -0.010 0.000 0.185 247 N C 0.509 175.990 175.510 -0.048 0.000 1.014 247 N CA 1.607 54.624 53.050 -0.054 0.000 0.870 247 N CB -0.433 38.018 38.487 -0.059 0.000 0.975 247 N HN 0.709 nan 8.380 nan 0.000 0.433 248 N N -0.699 117.974 118.700 -0.045 0.000 2.235 248 N HA 0.152 4.886 4.740 -0.010 0.000 0.231 248 N C -0.547 174.942 175.510 -0.034 0.000 1.177 248 N CA -0.081 52.945 53.050 -0.039 0.000 0.874 248 N CB 1.270 39.735 38.487 -0.037 0.000 1.097 248 N HN -0.236 nan 8.380 nan 0.000 0.518 249 V N 0.460 120.352 119.914 -0.036 0.000 5.616 249 V HA -0.251 3.863 4.120 -0.010 0.000 0.301 249 V C -0.084 175.990 176.094 -0.034 0.000 0.564 249 V CA 1.012 63.291 62.300 -0.035 0.000 0.653 249 V CB -2.870 28.935 31.823 -0.031 0.000 0.372 249 V HN 0.339 nan 8.190 nan 0.000 1.029 250 T N 2.286 116.819 114.554 -0.035 0.000 2.817 250 T HA 0.262 4.606 4.350 -0.010 0.000 0.293 250 T C 0.618 175.295 174.700 -0.040 0.000 0.964 250 T CA -0.428 61.651 62.100 -0.035 0.000 1.085 250 T CB 0.633 69.484 68.868 -0.028 0.000 0.921 250 T HN 0.536 nan 8.240 nan 0.000 0.502 251 N N 3.599 122.271 118.700 -0.047 0.000 2.356 251 N HA 0.057 4.791 4.740 -0.010 0.000 0.252 251 N C -0.118 175.361 175.510 -0.052 0.000 1.241 251 N CA 0.245 53.262 53.050 -0.055 0.000 0.861 251 N CB 0.441 38.883 38.487 -0.076 0.000 1.075 251 N HN 0.574 nan 8.380 nan 0.000 0.461 252 I N -1.834 118.710 120.570 -0.044 0.000 2.608 252 I HA 0.710 4.874 4.170 -0.010 0.000 0.295 252 I C -1.034 175.070 176.117 -0.021 0.000 1.049 252 I CA -1.193 60.093 61.300 -0.024 0.000 1.063 252 I CB 1.432 39.426 38.000 -0.009 0.000 1.248 252 I HN 0.355 nan 8.210 nan 0.000 0.424 253 A N 7.470 130.291 122.820 0.002 0.000 2.335 253 A HA 0.833 5.147 4.320 -0.010 0.000 0.304 253 A C -1.140 176.501 177.584 0.094 0.000 1.118 253 A CA -0.549 51.500 52.037 0.020 0.000 0.757 253 A CB 1.073 20.062 19.000 -0.018 0.000 1.188 253 A HN 0.752 nan 8.150 nan 0.000 0.460 254 L N 1.673 122.960 121.223 0.106 0.000 2.408 254 L HA 0.635 4.969 4.340 -0.010 0.000 0.268 254 L C -0.274 176.679 176.870 0.138 0.000 0.986 254 L CA -0.532 54.413 54.840 0.175 0.000 0.820 254 L CB 2.284 44.452 42.059 0.183 0.000 1.303 254 L HN 0.745 nan 8.230 nan 0.000 0.411 255 E N 3.820 124.095 120.200 0.124 0.000 2.216 255 E HA 0.363 4.707 4.350 -0.010 0.000 0.260 255 E C -0.996 175.644 176.600 0.067 0.000 0.880 255 E CA -0.359 56.105 56.400 0.107 0.000 0.765 255 E CB 1.860 31.657 29.700 0.162 0.000 1.174 255 E HN 0.660 nan 8.360 nan 0.000 0.417 256 L N 3.723 125.015 121.223 0.115 0.000 3.110 256 L HA 0.377 4.711 4.340 -0.010 0.000 0.266 256 L C 0.898 177.835 176.870 0.112 0.000 1.257 256 L CA 0.047 54.969 54.840 0.136 0.000 1.038 256 L CB 0.240 42.429 42.059 0.216 0.000 1.395 256 L HN 0.818 nan 8.230 nan 0.000 0.566 257 G N 0.250 109.084 108.800 0.056 0.000 2.632 257 G HA2 0.082 4.036 3.960 -0.010 0.000 0.224 257 G HA3 0.082 4.036 3.960 -0.010 0.000 0.224 257 G C -0.201 174.602 174.900 -0.162 0.000 1.341 257 G CA -0.432 44.665 45.100 -0.004 0.000 0.880 257 G HN 0.617 nan 8.290 nan 0.000 0.566 258 G N -1.635 106.897 108.800 -0.447 0.000 2.548 258 G HA2 0.697 4.651 3.960 -0.010 0.000 0.301 258 G HA3 0.697 4.651 3.960 -0.010 0.000 0.301 258 G C -1.396 173.097 174.900 -0.679 0.000 1.349 258 G CA 0.448 45.124 45.100 -0.706 0.000 0.792 258 G HN 1.313 nan 8.290 nan 0.000 0.481 259 K N 1.169 121.372 120.400 -0.329 0.000 2.624 259 K HA 0.344 4.658 4.320 -0.010 0.000 0.200 259 K C -0.729 175.872 176.600 0.001 0.000 1.036 259 K CA -0.694 55.548 56.287 -0.075 0.000 1.029 259 K CB -0.311 32.258 32.500 0.114 0.000 1.317 259 K HN 0.383 nan 8.250 nan 0.000 0.555 260 N N 5.027 123.741 118.700 0.023 0.000 2.422 260 N HA 0.275 5.009 4.740 -0.010 0.000 0.264 260 N C -2.562 173.023 175.510 0.124 0.000 1.063 260 N CA -1.388 51.711 53.050 0.080 0.000 0.959 260 N CB 1.244 39.840 38.487 0.180 0.000 1.087 260 N HN 0.397 nan 8.380 nan 0.000 0.483 261 P HA 0.163 nan 4.420 nan 0.000 0.284 261 P C -0.701 176.719 177.300 0.200 0.000 1.253 261 P CA -0.483 62.669 63.100 0.088 0.000 0.800 261 P CB 0.977 32.684 31.700 0.011 0.000 0.961 262 N N 3.095 121.896 118.700 0.169 0.000 2.569 262 N HA 0.303 5.037 4.740 -0.010 0.000 0.254 262 N C -1.029 174.555 175.510 0.124 0.000 1.004 262 N CA -0.579 52.620 53.050 0.247 0.000 0.904 262 N CB -0.043 38.508 38.487 0.108 0.000 1.165 262 N HN 0.277 nan 8.380 nan 0.000 0.513 263 I N 4.250 124.913 120.570 0.155 0.000 2.304 263 I HA 0.367 4.531 4.170 -0.010 0.000 0.291 263 I C 0.052 176.249 176.117 0.134 0.000 1.018 263 I CA -0.475 60.849 61.300 0.039 0.000 1.260 263 I CB 0.961 38.910 38.000 -0.085 0.000 1.390 263 I HN 0.313 nan 8.210 nan 0.000 0.475 264 I N 6.725 127.315 120.570 0.033 0.000 2.382 264 I HA 0.327 4.491 4.170 -0.010 0.000 0.285 264 I C -0.372 175.753 176.117 0.013 0.000 1.007 264 I CA -0.402 60.923 61.300 0.042 0.000 1.142 264 I CB 0.878 38.735 38.000 -0.238 0.000 1.289 264 I HN 0.336 nan 8.210 nan 0.000 0.453 265 F N 3.443 123.536 119.950 0.238 0.000 2.378 265 F HA 0.078 4.598 4.527 -0.010 0.000 0.319 265 F C 1.641 177.508 175.800 0.110 0.000 1.155 265 F CA 0.028 58.154 58.000 0.209 0.000 1.157 265 F CB 0.610 39.738 39.000 0.214 0.000 1.252 265 F HN 0.516 nan 8.300 nan 0.000 0.550 266 D N 0.528 121.089 120.400 0.267 0.000 2.158 266 D HA -0.243 4.391 4.640 -0.010 0.000 0.197 266 D C 1.241 177.659 176.300 0.197 0.000 0.995 266 D CA 1.806 55.907 54.000 0.169 0.000 0.846 266 D CB -0.096 40.776 40.800 0.120 0.000 0.941 266 D HN 0.564 nan 8.370 nan 0.000 0.456 267 D N -0.355 120.180 120.400 0.225 0.000 2.370 267 D HA 0.163 4.797 4.640 -0.010 0.000 0.230 267 D C 0.150 176.568 176.300 0.198 0.000 1.143 267 D CA -0.237 53.865 54.000 0.170 0.000 0.834 267 D CB -0.454 40.411 40.800 0.109 0.000 0.944 267 D HN 0.229 nan 8.370 nan 0.000 0.504 268 A N 0.440 123.418 122.820 0.263 0.000 2.366 268 A HA 0.192 4.506 4.320 -0.010 0.000 0.249 268 A C 0.346 178.072 177.584 0.238 0.000 1.084 268 A CA -0.419 51.784 52.037 0.276 0.000 0.794 268 A CB 0.230 19.416 19.000 0.310 0.000 1.034 268 A HN 0.191 nan 8.150 nan 0.000 0.491 269 D N 1.029 121.563 120.400 0.223 0.000 2.349 269 D HA -0.008 4.626 4.640 -0.010 0.000 0.266 269 D C 0.688 177.102 176.300 0.191 0.000 1.293 269 D CA -0.033 54.083 54.000 0.192 0.000 0.926 269 D CB -0.064 40.836 40.800 0.168 0.000 1.090 269 D HN 0.411 nan 8.370 nan 0.000 0.502 270 F N 4.193 124.194 119.950 0.085 0.000 2.069 270 F HA -0.175 4.346 4.527 -0.010 0.000 0.298 270 F C 1.922 177.756 175.800 0.057 0.000 1.113 270 F CA 1.613 59.661 58.000 0.080 0.000 1.214 270 F CB 0.124 39.170 39.000 0.075 0.000 0.978 270 F HN 0.478 nan 8.300 nan 0.000 0.474 271 E N 0.022 120.295 120.200 0.122 0.000 2.097 271 E HA -0.277 4.067 4.350 -0.010 0.000 0.196 271 E C 2.094 178.644 176.600 -0.083 0.000 1.000 271 E CA 1.525 57.926 56.400 0.003 0.000 0.804 271 E CB -0.529 29.220 29.700 0.082 0.000 0.740 271 E HN 0.417 nan 8.360 nan 0.000 0.454 272 L N 0.998 122.203 121.223 -0.029 0.000 2.017 272 L HA -0.136 4.198 4.340 -0.010 0.000 0.208 272 L C 2.260 178.996 176.870 -0.224 0.000 1.073 272 L CA 2.058 56.876 54.840 -0.036 0.000 0.745 272 L CB -0.571 41.542 42.059 0.090 0.000 0.894 272 L HN 0.043 nan 8.230 nan 0.000 0.432 273 A N -1.159 121.471 122.820 -0.317 0.000 1.902 273 A HA -0.145 4.169 4.320 -0.010 0.000 0.217 273 A C 2.244 179.590 177.584 -0.398 0.000 1.181 273 A CA 2.003 53.692 52.037 -0.580 0.000 0.623 273 A CB -1.101 17.683 19.000 -0.361 0.000 0.818 273 A HN 0.326 nan 8.150 nan 0.000 0.443 274 V N 0.327 120.030 119.914 -0.352 0.000 2.358 274 V HA -0.244 3.870 4.120 -0.010 0.000 0.246 274 V C 2.321 178.276 176.094 -0.230 0.000 1.047 274 V CA 2.438 64.552 62.300 -0.311 0.000 1.035 274 V CB -0.803 30.751 31.823 -0.448 0.000 0.658 274 V HN 0.701 nan 8.190 nan 0.000 0.452 275 D N -0.623 119.658 120.400 -0.198 0.000 2.117 275 D HA -0.181 4.453 4.640 -0.010 0.000 0.197 275 D C 2.255 178.460 176.300 -0.159 0.000 0.987 275 D CA 1.121 55.044 54.000 -0.127 0.000 0.829 275 D CB -0.016 40.744 40.800 -0.067 0.000 0.961 275 D HN 0.306 nan 8.370 nan 0.000 0.460 276 Q N -0.363 119.297 119.800 -0.233 0.000 2.311 276 Q HA 0.068 4.401 4.340 -0.010 0.000 0.203 276 Q C 2.072 177.850 176.000 -0.369 0.000 0.954 276 Q CA 0.886 56.537 55.803 -0.254 0.000 0.885 276 Q CB -0.056 28.571 28.738 -0.184 0.000 0.963 276 Q HN 0.382 nan 8.270 nan 0.000 0.471 277 A N 0.882 123.502 122.820 -0.332 0.000 1.898 277 A HA -0.112 4.202 4.320 -0.010 0.000 0.216 277 A C 2.200 179.615 177.584 -0.282 0.000 1.181 277 A CA 0.857 52.728 52.037 -0.277 0.000 0.620 277 A CB -0.580 18.419 19.000 -0.001 0.000 0.819 277 A HN 0.286 nan 8.150 nan 0.000 0.442 278 L N -0.166 120.960 121.223 -0.163 0.000 2.017 278 L HA -0.212 4.122 4.340 -0.010 0.000 0.208 278 L C 2.337 179.122 176.870 -0.141 0.000 1.073 278 L CA 1.335 56.178 54.840 0.005 0.000 0.745 278 L CB -0.697 41.395 42.059 0.056 0.000 0.894 278 L HN 0.349 nan 8.230 nan 0.000 0.432 279 N N 0.454 118.939 118.700 -0.357 0.000 2.120 279 N HA -0.131 4.602 4.740 -0.010 0.000 0.188 279 N C 1.877 176.924 175.510 -0.771 0.000 1.024 279 N CA 1.575 54.104 53.050 -0.868 0.000 0.852 279 N CB -0.795 37.191 38.487 -0.835 0.000 1.003 279 N HN 0.353 nan 8.380 nan 0.000 0.424 280 G N 0.000 108.335 108.800 -0.774 0.000 2.422 280 G HA2 -0.163 3.791 3.960 -0.010 0.000 0.218 280 G HA3 -0.163 3.791 3.960 -0.010 0.000 0.218 280 G C 1.530 176.053 174.900 -0.629 0.000 1.146 280 G CA 1.135 45.551 45.100 -1.141 0.000 0.769 280 G HN 0.458 nan 8.290 nan 0.000 0.547 281 G N -0.989 107.422 108.800 -0.647 0.000 2.453 281 G HA2 0.120 4.074 3.960 -0.010 0.000 0.215 281 G HA3 0.120 4.074 3.960 -0.010 0.000 0.215 281 G C 1.235 175.707 174.900 -0.714 0.000 1.147 281 G CA 0.558 45.174 45.100 -0.807 0.000 0.802 281 G HN 0.456 nan 8.290 nan 0.000 0.535 282 Y N -1.237 119.077 120.300 0.024 0.000 2.527 282 Y HA 0.454 4.998 4.550 -0.010 0.000 0.247 282 Y C 0.259 176.336 175.900 0.295 0.000 1.138 282 Y CA -2.005 56.174 58.100 0.133 0.000 1.228 282 Y CB 0.172 38.697 38.460 0.109 0.000 1.252 282 Y HN -0.115 nan 8.280 nan 0.000 0.531 283 F N 1.866 121.927 119.950 0.184 0.000 2.607 283 F HA 0.065 4.585 4.527 -0.010 0.000 0.374 283 F C 1.466 177.379 175.800 0.188 0.000 1.104 283 F CA 0.355 58.438 58.000 0.138 0.000 1.296 283 F CB -0.116 38.898 39.000 0.023 0.000 1.085 283 F HN 0.307 nan 8.300 nan 0.000 0.584 284 H N 2.741 121.912 119.070 0.169 0.000 2.776 284 H HA -0.246 4.303 4.556 -0.011 0.000 0.300 284 H C 0.976 176.369 175.328 0.109 0.000 1.161 284 H CA 0.408 56.495 56.048 0.065 0.000 1.147 284 H CB -1.188 28.580 29.762 0.009 0.000 1.366 284 H HN 0.939 nan 8.280 nan 0.000 0.397 285 A N -1.635 121.355 122.820 0.284 0.000 2.832 285 A HA -0.009 4.305 4.320 -0.010 0.000 0.280 285 A C 2.656 180.333 177.584 0.155 0.000 1.464 285 A CA 1.835 54.015 52.037 0.237 0.000 0.804 285 A CB -1.970 17.149 19.000 0.197 0.000 1.020 285 A HN 2.345 nan 8.150 nan 0.000 0.563 286 G N -2.315 106.555 108.800 0.117 0.000 2.162 286 G HA2 -0.302 3.652 3.960 -0.010 0.000 0.260 286 G HA3 -0.302 3.652 3.960 -0.010 0.000 0.260 286 G C 0.122 174.847 174.900 -0.292 0.000 0.976 286 G CA 0.889 45.969 45.100 -0.033 0.000 0.655 286 G HN 1.407 nan 8.290 nan 0.000 0.533 287 Q N 0.144 119.732 119.800 -0.353 0.000 3.122 287 Q HA 0.477 4.811 4.340 -0.010 0.000 0.360 287 Q C -0.231 175.307 176.000 -0.770 0.000 1.300 287 Q CA -0.091 55.219 55.803 -0.822 0.000 0.982 287 Q CB 0.927 29.445 28.738 -0.366 0.000 1.534 287 Q HN 0.333 nan 8.270 nan 0.000 0.474 288 V N -0.175 119.296 119.914 -0.738 0.000 2.638 288 V HA 0.045 4.159 4.120 -0.010 0.000 0.306 288 V C 1.215 177.338 176.094 0.049 0.000 1.052 288 V CA -0.966 61.311 62.300 -0.039 0.000 0.885 288 V CB 1.344 33.318 31.823 0.251 0.000 0.999 288 V HN 0.748 nan 8.190 nan 0.000 0.424 289 C N 1.297 120.778 119.300 0.302 0.000 2.403 289 C HA -0.100 4.354 4.460 -0.010 0.000 0.277 289 C C 2.157 177.359 174.990 0.354 0.000 1.248 289 C CA 1.184 60.436 59.018 0.390 0.000 1.762 289 C CB -1.304 26.631 27.740 0.324 0.000 2.014 289 C HN 0.984 nan 8.230 nan 0.000 0.486 290 S N 1.028 117.002 115.700 0.456 0.000 2.597 290 S HA 0.580 5.044 4.470 -0.010 0.000 0.224 290 S C 0.715 175.625 174.600 0.517 0.000 0.955 290 S CA 0.291 58.803 58.200 0.519 0.000 0.933 290 S CB -0.591 63.133 63.200 0.874 0.000 0.788 290 S HN 1.063 nan 8.310 nan 0.000 0.488 291 A N 1.336 124.368 122.820 0.354 0.000 2.565 291 A HA 0.482 4.796 4.320 -0.010 0.000 0.237 291 A C 0.986 178.685 177.584 0.192 0.000 1.053 291 A CA 0.236 52.421 52.037 0.248 0.000 0.755 291 A CB -0.328 18.688 19.000 0.027 0.000 0.980 291 A HN 0.664 nan 8.150 nan 0.000 0.506 292 G N 1.562 110.329 108.800 -0.056 0.000 3.101 292 G HA2 0.340 4.294 3.960 -0.010 0.000 0.272 292 G HA3 0.340 4.294 3.960 -0.010 0.000 0.272 292 G C 0.992 175.770 174.900 -0.205 0.000 0.801 292 G CA 0.420 45.417 45.100 -0.173 0.000 1.978 292 G HN 1.208 nan 8.290 nan 0.000 0.591 293 S N 0.932 116.583 115.700 -0.082 0.000 2.496 293 S HA 0.064 4.528 4.470 -0.010 0.000 0.224 293 S C 1.217 175.785 174.600 -0.054 0.000 0.996 293 S CA -0.085 58.059 58.200 -0.094 0.000 0.927 293 S CB 0.247 63.414 63.200 -0.055 0.000 0.774 293 S HN 0.403 nan 8.310 nan 0.000 0.524 294 R N 1.020 121.507 120.500 -0.021 0.000 2.287 294 R HA 0.517 4.850 4.340 -0.010 0.000 0.316 294 R C -1.329 174.971 176.300 -0.000 0.000 1.050 294 R CA -0.549 55.552 56.100 0.002 0.000 0.983 294 R CB 0.245 30.557 30.300 0.020 0.000 1.140 294 R HN 0.344 nan 8.270 nan 0.000 0.528 295 I N 5.504 126.070 120.570 -0.008 0.000 2.395 295 I HA 0.199 4.363 4.170 -0.010 0.000 0.289 295 I C -0.189 175.916 176.117 -0.019 0.000 1.023 295 I CA -0.434 60.850 61.300 -0.026 0.000 1.350 295 I CB 1.211 39.206 38.000 -0.008 0.000 1.409 295 I HN 0.398 nan 8.210 nan 0.000 0.507 296 L N 7.548 128.758 121.223 -0.022 0.000 2.319 296 L HA 0.578 4.912 4.340 -0.010 0.000 0.281 296 L C -0.616 176.302 176.870 0.080 0.000 1.005 296 L CA -0.633 54.246 54.840 0.065 0.000 0.828 296 L CB 1.810 43.897 42.059 0.046 0.000 1.227 296 L HN 0.346 nan 8.230 nan 0.000 0.415 297 V N 3.752 123.623 119.914 -0.070 0.000 2.680 297 V HA 0.349 4.463 4.120 -0.010 0.000 0.309 297 V C -0.264 175.393 176.094 -0.728 0.000 1.052 297 V CA -0.430 61.656 62.300 -0.356 0.000 0.908 297 V CB 2.314 33.798 31.823 -0.565 0.000 1.001 297 V HN 0.868 nan 8.190 nan 0.000 0.431 298 Q N 3.769 122.961 119.800 -1.012 0.000 2.330 298 Q HA 0.121 4.455 4.340 -0.010 0.000 0.279 298 Q C 1.104 176.762 176.000 -0.569 0.000 1.024 298 Q CA 0.872 55.911 55.803 -1.272 0.000 0.900 298 Q CB 0.566 28.845 28.738 -0.765 0.000 1.221 298 Q HN 0.882 nan 8.270 nan 0.000 0.396 299 N N 0.629 119.051 118.700 -0.463 0.000 2.132 299 N HA -0.266 4.467 4.740 -0.010 0.000 0.191 299 N C 1.464 176.896 175.510 -0.130 0.000 1.015 299 N CA 1.514 54.435 53.050 -0.215 0.000 0.864 299 N CB 0.021 38.425 38.487 -0.138 0.000 1.006 299 N HN 0.668 nan 8.380 nan 0.000 0.430 300 S N 0.864 116.490 115.700 -0.124 0.000 2.440 300 S HA -0.131 4.333 4.470 -0.010 0.000 0.238 300 S C 1.562 176.139 174.600 -0.038 0.000 1.010 300 S CA 1.045 59.209 58.200 -0.061 0.000 0.972 300 S CB -0.626 62.551 63.200 -0.038 0.000 0.774 300 S HN 0.591 nan 8.310 nan 0.000 0.501 301 I N -2.831 117.716 120.570 -0.037 0.000 4.050 301 I HA 0.488 4.652 4.170 -0.010 0.000 0.327 301 I C 1.456 177.635 176.117 0.103 0.000 1.473 301 I CA -0.611 60.711 61.300 0.036 0.000 1.124 301 I CB 0.298 38.359 38.000 0.102 0.000 1.129 301 I HN -0.010 nan 8.210 nan 0.000 0.428 302 K N 1.844 122.263 120.400 0.031 0.000 2.026 302 K HA -0.180 4.134 4.320 -0.010 0.000 0.208 302 K C 1.357 178.049 176.600 0.153 0.000 1.048 302 K CA 2.374 58.707 56.287 0.077 0.000 0.929 302 K CB 0.054 32.551 32.500 -0.004 0.000 0.713 302 K HN 0.314 nan 8.250 nan 0.000 0.439 303 D N 0.541 120.994 120.400 0.088 0.000 2.097 303 D HA -0.175 4.459 4.640 -0.010 0.000 0.195 303 D C 1.759 178.118 176.300 0.098 0.000 0.989 303 D CA 1.111 55.157 54.000 0.077 0.000 0.827 303 D CB -0.107 40.714 40.800 0.035 0.000 0.966 303 D HN 0.268 nan 8.370 nan 0.000 0.456 304 K N -0.240 120.218 120.400 0.097 0.000 2.032 304 K HA -0.180 4.134 4.320 -0.010 0.000 0.209 304 K C 2.192 178.961 176.600 0.281 0.000 1.048 304 K CA 0.891 57.232 56.287 0.090 0.000 0.927 304 K CB -0.324 32.146 32.500 -0.050 0.000 0.712 304 K HN 0.073 nan 8.250 nan 0.000 0.441 305 F N 2.186 122.301 119.950 0.276 0.000 2.102 305 F HA -0.161 4.360 4.527 -0.010 0.000 0.298 305 F C 1.919 177.789 175.800 0.118 0.000 1.105 305 F CA 1.787 59.961 58.000 0.289 0.000 1.239 305 F CB -0.129 38.970 39.000 0.164 0.000 0.991 305 F HN 0.137 nan 8.300 nan 0.000 0.474 306 E N -0.427 119.846 120.200 0.122 0.000 2.085 306 E HA -0.255 4.089 4.350 -0.010 0.000 0.194 306 E C 2.138 178.681 176.600 -0.094 0.000 0.994 306 E CA 1.374 57.765 56.400 -0.014 0.000 0.801 306 E CB -0.206 29.551 29.700 0.095 0.000 0.743 306 E HN 0.470 nan 8.360 nan 0.000 0.453 307 Q N -0.244 119.538 119.800 -0.029 0.000 2.172 307 Q HA -0.031 4.303 4.340 -0.010 0.000 0.200 307 Q C 2.045 178.010 176.000 -0.058 0.000 0.964 307 Q CA 1.135 56.919 55.803 -0.031 0.000 0.855 307 Q CB -0.202 28.536 28.738 -0.000 0.000 0.918 307 Q HN 0.253 nan 8.270 nan 0.000 0.444 308 A N 0.682 123.465 122.820 -0.063 0.000 1.898 308 A HA -0.124 4.190 4.320 -0.010 0.000 0.216 308 A C 2.124 179.579 177.584 -0.215 0.000 1.181 308 A CA 1.097 53.089 52.037 -0.076 0.000 0.620 308 A CB -0.573 18.468 19.000 0.068 0.000 0.819 308 A HN 0.319 nan 8.150 nan 0.000 0.442 309 L N 0.030 121.007 121.223 -0.409 0.000 2.017 309 L HA -0.096 4.238 4.340 -0.010 0.000 0.208 309 L C 2.248 179.003 176.870 -0.191 0.000 1.073 309 L CA 1.785 56.385 54.840 -0.400 0.000 0.745 309 L CB -0.423 41.262 42.059 -0.624 0.000 0.894 309 L HN 0.426 nan 8.230 nan 0.000 0.432 310 I N -0.330 120.152 120.570 -0.147 0.000 2.226 310 I HA -0.298 3.866 4.170 -0.010 0.000 0.245 310 I C 2.027 178.097 176.117 -0.079 0.000 1.100 310 I CA 1.405 62.655 61.300 -0.083 0.000 1.374 310 I CB -0.565 37.403 38.000 -0.054 0.000 1.057 310 I HN 0.301 nan 8.210 nan 0.000 0.413 311 D N 0.550 120.904 120.400 -0.077 0.000 2.149 311 D HA -0.144 4.490 4.640 -0.010 0.000 0.198 311 D C 2.342 178.602 176.300 -0.066 0.000 0.990 311 D CA 1.005 54.969 54.000 -0.060 0.000 0.839 311 D CB -0.198 40.575 40.800 -0.045 0.000 0.948 311 D HN 0.254 nan 8.370 nan 0.000 0.460 312 R N 0.378 120.829 120.500 -0.082 0.000 2.090 312 R HA 0.006 4.340 4.340 -0.010 0.000 0.228 312 R C 2.415 178.658 176.300 -0.094 0.000 1.110 312 R CA 0.290 56.343 56.100 -0.077 0.000 0.973 312 R CB -0.803 29.448 30.300 -0.083 0.000 0.869 312 R HN 0.155 nan 8.270 nan 0.000 0.440 313 V N 1.799 121.643 119.914 -0.116 0.000 2.407 313 V HA -0.215 3.899 4.120 -0.010 0.000 0.248 313 V C 2.150 178.147 176.094 -0.161 0.000 1.055 313 V CA 1.593 63.782 62.300 -0.186 0.000 1.049 313 V CB -0.400 31.313 31.823 -0.183 0.000 0.662 313 V HN 0.298 nan 8.190 nan 0.000 0.455 314 K N -0.106 120.228 120.400 -0.110 0.000 2.281 314 K HA -0.136 4.178 4.320 -0.010 0.000 0.203 314 K C 1.688 178.237 176.600 -0.084 0.000 1.046 314 K CA 0.853 57.085 56.287 -0.091 0.000 0.938 314 K CB -0.037 32.422 32.500 -0.067 0.000 0.737 314 K HN 0.300 nan 8.250 nan 0.000 0.458 315 K N 0.403 120.755 120.400 -0.080 0.000 2.358 315 K HA 0.191 4.505 4.320 -0.010 0.000 0.197 315 K C 0.379 176.942 176.600 -0.063 0.000 1.025 315 K CA -0.008 56.241 56.287 -0.063 0.000 1.104 315 K CB 0.383 32.854 32.500 -0.048 0.000 0.855 315 K HN 0.123 nan 8.250 nan 0.000 0.531 316 I N 2.510 123.028 120.570 -0.086 0.000 2.683 316 I HA -0.097 4.067 4.170 -0.010 0.000 0.286 316 I C 0.757 176.843 176.117 -0.052 0.000 1.175 316 I CA 0.266 61.523 61.300 -0.072 0.000 1.429 316 I CB 0.230 38.153 38.000 -0.127 0.000 1.371 316 I HN -0.129 nan 8.210 nan 0.000 0.569 317 K N 6.896 127.280 120.400 -0.026 0.000 2.267 317 K HA 0.366 4.680 4.320 -0.010 0.000 0.282 317 K C -1.094 175.500 176.600 -0.011 0.000 1.078 317 K CA -0.674 55.596 56.287 -0.028 0.000 0.903 317 K CB 0.584 33.072 32.500 -0.020 0.000 1.111 317 K HN 0.346 nan 8.250 nan 0.000 0.475 318 L N 3.154 124.352 121.223 -0.040 0.000 2.357 318 L HA 0.659 4.993 4.340 -0.010 0.000 0.273 318 L C 0.695 177.503 176.870 -0.103 0.000 1.080 318 L CA 0.474 55.298 54.840 -0.026 0.000 0.803 318 L CB 1.681 43.683 42.059 -0.094 0.000 1.174 318 L HN 0.944 nan 8.230 nan 0.000 0.443 319 G N 1.207 110.027 108.800 0.033 0.000 2.336 319 G HA2 0.043 3.997 3.960 -0.010 0.000 0.286 319 G HA3 0.043 3.997 3.960 -0.010 0.000 0.286 319 G C -1.384 173.669 174.900 0.255 0.000 1.269 319 G CA -0.881 44.249 45.100 0.050 0.000 0.873 319 G HN 0.463 nan 8.290 nan 0.000 0.494 320 N N 0.699 119.374 118.700 -0.042 0.000 2.447 320 N HA 0.262 4.996 4.740 -0.010 0.000 0.263 320 N C 1.676 177.062 175.510 -0.207 0.000 1.226 320 N CA 0.885 53.651 53.050 -0.473 0.000 0.906 320 N CB 1.253 39.284 38.487 -0.759 0.000 1.060 320 N HN 0.890 nan 8.380 nan 0.000 0.468 321 G N 2.747 111.411 108.800 -0.226 0.000 2.479 321 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.220 321 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.220 321 G C 0.939 175.638 174.900 -0.334 0.000 1.115 321 G CA 0.408 45.337 45.100 -0.284 0.000 0.757 321 G HN 0.615 nan 8.290 nan 0.000 0.560 322 F N 0.494 120.337 119.950 -0.179 0.000 2.710 322 F HA 0.204 4.725 4.527 -0.011 0.000 0.298 322 F C 0.978 176.711 175.800 -0.111 0.000 1.137 322 F CA -0.339 57.576 58.000 -0.142 0.000 1.444 322 F CB 0.273 39.190 39.000 -0.138 0.000 1.111 322 F HN -0.020 nan 8.300 nan 0.000 0.580 323 D N 0.229 120.643 120.400 0.023 0.000 2.295 323 D HA 0.278 4.912 4.640 -0.010 0.000 0.248 323 D C 1.196 177.493 176.300 -0.005 0.000 1.154 323 D CA 0.174 54.177 54.000 0.005 0.000 0.857 323 D CB 1.688 42.473 40.800 -0.024 0.000 1.117 323 D HN 0.111 nan 8.370 nan 0.000 0.468 324 A N 4.171 126.998 122.820 0.011 0.000 2.024 324 A HA -0.187 4.126 4.320 -0.010 0.000 0.220 324 A C 1.536 179.118 177.584 -0.003 0.000 1.164 324 A CA 1.270 53.312 52.037 0.008 0.000 0.643 324 A CB -0.095 18.917 19.000 0.020 0.000 0.806 324 A HN 0.596 nan 8.150 nan 0.000 0.451 325 D N -0.363 120.034 120.400 -0.005 0.000 2.347 325 D HA 0.014 4.648 4.640 -0.010 0.000 0.215 325 D C 0.273 176.567 176.300 -0.010 0.000 0.976 325 D CA 0.569 54.565 54.000 -0.007 0.000 0.884 325 D CB -0.367 40.429 40.800 -0.007 0.000 0.915 325 D HN 0.257 nan 8.370 nan 0.000 0.526 326 T N 0.906 115.452 114.554 -0.014 0.000 2.888 326 T HA 0.050 4.394 4.350 -0.010 0.000 0.301 326 T C 1.265 175.963 174.700 -0.005 0.000 1.001 326 T CA 0.305 62.401 62.100 -0.007 0.000 1.147 326 T CB 1.314 70.177 68.868 -0.009 0.000 0.931 326 T HN 0.086 nan 8.240 nan 0.000 0.541 327 E N 2.043 122.253 120.200 0.016 0.000 2.340 327 E HA 0.244 4.588 4.350 -0.010 0.000 0.198 327 E C 0.361 176.998 176.600 0.061 0.000 0.961 327 E CA 0.232 56.650 56.400 0.029 0.000 0.905 327 E CB 0.580 30.306 29.700 0.043 0.000 0.884 327 E HN 0.470 nan 8.360 nan 0.000 0.491 328 M N 0.635 120.290 119.600 0.092 0.000 2.224 328 M HA 0.391 4.865 4.480 -0.010 0.000 0.281 328 M C -0.495 175.936 176.300 0.218 0.000 1.025 328 M CA -0.484 54.907 55.300 0.152 0.000 0.954 328 M CB 1.737 34.444 32.600 0.179 0.000 1.639 328 M HN 0.087 nan 8.290 nan 0.000 0.461 329 G N 3.861 112.776 108.800 0.191 0.000 2.535 329 G HA2 0.640 4.594 3.960 -0.010 0.000 0.282 329 G HA3 0.640 4.594 3.960 -0.010 0.000 0.282 329 G C -2.894 172.091 174.900 0.140 0.000 1.350 329 G CA -0.913 44.316 45.100 0.214 0.000 1.039 329 G HN 0.442 nan 8.290 nan 0.000 0.509 330 P HA 0.268 nan 4.420 nan 0.000 0.277 330 P C 0.391 177.589 177.300 -0.171 0.000 1.271 330 P CA -0.304 62.420 63.100 -0.626 0.000 0.795 330 P CB 1.110 32.242 31.700 -0.946 0.000 1.101 331 V N -1.367 118.474 119.914 -0.122 0.000 3.336 331 V HA 0.176 4.290 4.120 -0.010 0.000 0.304 331 V C 1.595 177.631 176.094 -0.096 0.000 1.073 331 V CA -0.170 62.122 62.300 -0.014 0.000 1.074 331 V CB -0.144 31.725 31.823 0.077 0.000 1.161 331 V HN 0.415 nan 8.190 nan 0.000 0.460 332 I N 1.125 121.600 120.570 -0.158 0.000 2.500 332 I HA 0.125 4.289 4.170 -0.010 0.000 0.252 332 I C 0.998 176.932 176.117 -0.304 0.000 1.142 332 I CA 1.607 62.718 61.300 -0.315 0.000 1.451 332 I CB 0.052 37.589 38.000 -0.773 0.000 1.093 332 I HN 1.108 nan 8.210 nan 0.000 0.430 333 S N -2.916 112.632 115.700 -0.252 0.000 2.588 333 S HA 0.259 4.723 4.470 -0.010 0.000 0.269 333 S C 0.770 175.309 174.600 -0.101 0.000 1.157 333 S CA -0.061 58.026 58.200 -0.188 0.000 0.824 333 S CB 0.688 63.732 63.200 -0.259 0.000 1.126 333 S HN 0.212 nan 8.310 nan 0.000 0.464 334 T N -1.385 113.126 114.554 -0.073 0.000 2.788 334 T HA -0.128 4.216 4.350 -0.010 0.000 0.268 334 T C 1.438 176.119 174.700 -0.031 0.000 1.044 334 T CA 1.594 63.670 62.100 -0.040 0.000 1.139 334 T CB -0.833 68.019 68.868 -0.028 0.000 0.867 334 T HN 0.795 nan 8.240 nan 0.000 0.454 335 E N 0.385 120.565 120.200 -0.033 0.000 2.085 335 E HA -0.308 4.036 4.350 -0.010 0.000 0.194 335 E C 2.261 178.878 176.600 0.028 0.000 0.994 335 E CA 1.443 57.840 56.400 -0.005 0.000 0.801 335 E CB -0.258 29.439 29.700 -0.005 0.000 0.743 335 E HN 0.725 nan 8.360 nan 0.000 0.453 336 H N 0.429 119.433 119.070 -0.110 0.000 2.395 336 H HA 0.035 4.585 4.556 -0.010 0.000 0.299 336 H C 2.140 177.434 175.328 -0.057 0.000 1.070 336 H CA 1.827 57.828 56.048 -0.078 0.000 1.356 336 H CB 0.003 29.654 29.762 -0.185 0.000 1.401 336 H HN 0.041 nan 8.280 nan 0.000 0.524 337 R N 0.066 120.491 120.500 -0.124 0.000 2.096 337 R HA -0.140 4.194 4.340 -0.010 0.000 0.235 337 R C 1.598 177.811 176.300 -0.146 0.000 1.127 337 R CA 1.624 57.635 56.100 -0.149 0.000 0.968 337 R CB -0.014 30.271 30.300 -0.025 0.000 0.861 337 R HN 0.333 nan 8.270 nan 0.000 0.440 338 N N 1.079 119.733 118.700 -0.076 0.000 2.120 338 N HA -0.203 4.530 4.740 -0.010 0.000 0.188 338 N C 1.524 176.997 175.510 -0.062 0.000 1.024 338 N CA 1.359 54.382 53.050 -0.046 0.000 0.852 338 N CB -0.256 38.221 38.487 -0.017 0.000 1.003 338 N HN 0.330 nan 8.380 nan 0.000 0.424 339 K N 1.058 121.420 120.400 -0.064 0.000 2.032 339 K HA -0.062 4.252 4.320 -0.010 0.000 0.209 339 K C 1.990 178.588 176.600 -0.004 0.000 1.048 339 K CA 1.017 57.305 56.287 0.001 0.000 0.927 339 K CB -0.172 32.369 32.500 0.068 0.000 0.712 339 K HN 0.076 nan 8.250 nan 0.000 0.441 340 I N 1.273 121.701 120.570 -0.237 0.000 2.179 340 I HA -0.259 3.904 4.170 -0.010 0.000 0.242 340 I C 2.293 178.222 176.117 -0.313 0.000 1.088 340 I CA 1.478 62.566 61.300 -0.353 0.000 1.357 340 I CB -0.294 37.276 38.000 -0.718 0.000 1.051 340 I HN 0.297 nan 8.210 nan 0.000 0.409 341 E N 0.679 120.713 120.200 -0.277 0.000 2.058 341 E HA -0.240 4.104 4.350 -0.010 0.000 0.194 341 E C 2.315 178.921 176.600 0.010 0.000 0.997 341 E CA 1.879 58.254 56.400 -0.042 0.000 0.801 341 E CB -0.175 29.560 29.700 0.060 0.000 0.746 341 E HN 0.566 nan 8.360 nan 0.000 0.450 342 S N 0.263 115.944 115.700 -0.033 0.000 2.383 342 S HA -0.221 4.243 4.470 -0.010 0.000 0.229 342 S C 1.904 176.423 174.600 -0.135 0.000 1.030 342 S CA 1.017 59.163 58.200 -0.089 0.000 1.002 342 S CB -0.590 62.519 63.200 -0.150 0.000 0.829 342 S HN 0.282 nan 8.310 nan 0.000 0.467 343 Y N 1.326 121.613 120.300 -0.022 0.000 2.421 343 Y HA 0.118 4.662 4.550 -0.010 0.000 0.292 343 Y C 2.565 178.483 175.900 0.030 0.000 1.136 343 Y CA 0.889 58.991 58.100 0.004 0.000 1.255 343 Y CB -0.329 38.127 38.460 -0.006 0.000 0.991 343 Y HN 0.229 nan 8.280 nan 0.000 0.552 344 M N -0.535 119.161 119.600 0.160 0.000 2.132 344 M HA -0.200 4.274 4.480 -0.010 0.000 0.263 344 M C 1.484 177.842 176.300 0.098 0.000 1.065 344 M CA 1.397 56.788 55.300 0.152 0.000 1.122 344 M CB -0.995 31.718 32.600 0.189 0.000 1.365 344 M HN 0.198 nan 8.290 nan 0.000 0.411 345 D N 0.322 120.755 120.400 0.055 0.000 2.117 345 D HA -0.083 4.551 4.640 -0.010 0.000 0.197 345 D C 2.310 178.618 176.300 0.014 0.000 0.987 345 D CA 0.990 55.006 54.000 0.026 0.000 0.829 345 D CB -0.201 40.599 40.800 -0.001 0.000 0.961 345 D HN 0.144 nan 8.370 nan 0.000 0.460 346 V N 1.648 121.556 119.914 -0.009 0.000 2.287 346 V HA -0.264 3.850 4.120 -0.010 0.000 0.248 346 V C 2.581 178.711 176.094 0.060 0.000 1.053 346 V CA 1.933 64.231 62.300 -0.004 0.000 1.027 346 V CB -0.836 30.949 31.823 -0.064 0.000 0.646 346 V HN 0.181 nan 8.190 nan 0.000 0.447 347 A N -0.199 122.682 122.820 0.100 0.000 1.877 347 A HA -0.240 4.074 4.320 -0.010 0.000 0.216 347 A C 2.289 179.917 177.584 0.073 0.000 1.186 347 A CA 2.045 54.144 52.037 0.104 0.000 0.620 347 A CB -0.459 18.616 19.000 0.124 0.000 0.822 347 A HN 0.556 nan 8.150 nan 0.000 0.443 348 K N -0.292 120.147 120.400 0.065 0.000 2.097 348 K HA -0.044 4.270 4.320 -0.010 0.000 0.206 348 K C 2.221 178.844 176.600 0.039 0.000 1.049 348 K CA 1.112 57.429 56.287 0.050 0.000 0.933 348 K CB -0.318 32.210 32.500 0.046 0.000 0.717 348 K HN 0.437 nan 8.250 nan 0.000 0.442 349 A N 1.695 124.535 122.820 0.034 0.000 2.015 349 A HA -0.165 4.149 4.320 -0.010 0.000 0.219 349 A C 1.560 179.162 177.584 0.029 0.000 1.163 349 A CA 1.279 53.331 52.037 0.025 0.000 0.646 349 A CB -0.239 18.770 19.000 0.016 0.000 0.806 349 A HN 0.319 nan 8.150 nan 0.000 0.448 350 E N -1.548 118.674 120.200 0.038 0.000 2.489 350 E HA 0.274 4.618 4.350 -0.010 0.000 0.193 350 E C 1.064 177.687 176.600 0.039 0.000 1.057 350 E CA 0.288 56.712 56.400 0.040 0.000 0.866 350 E CB 0.000 29.731 29.700 0.052 0.000 0.916 350 E HN 0.718 nan 8.360 nan 0.000 0.500 351 G N 1.057 109.881 108.800 0.039 0.000 2.179 351 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.220 351 G HA3 -0.243 3.711 3.960 -0.010 0.000 0.220 351 G C 0.374 175.299 174.900 0.041 0.000 0.990 351 G CA -0.093 45.029 45.100 0.036 0.000 0.646 351 G HN 0.463 nan 8.290 nan 0.000 0.517 352 A N -0.371 122.479 122.820 0.050 0.000 2.272 352 A HA 0.813 5.127 4.320 -0.010 0.000 0.275 352 A C 0.506 178.122 177.584 0.053 0.000 1.096 352 A CA 0.889 52.959 52.037 0.055 0.000 0.822 352 A CB 0.652 19.692 19.000 0.067 0.000 1.088 352 A HN 0.737 nan 8.150 nan 0.000 0.495 353 T N 1.558 116.145 114.554 0.054 0.000 2.807 353 T HA 0.437 4.780 4.350 -0.010 0.000 0.279 353 T C -0.271 174.465 174.700 0.059 0.000 0.993 353 T CA -0.233 61.897 62.100 0.050 0.000 0.970 353 T CB 0.714 69.607 68.868 0.043 0.000 0.950 353 T HN 0.360 nan 8.240 nan 0.000 0.441 354 I N 3.522 124.127 120.570 0.058 0.000 2.278 354 I HA 0.233 4.397 4.170 -0.010 0.000 0.296 354 I C 1.405 177.550 176.117 0.047 0.000 1.121 354 I CA -0.366 60.973 61.300 0.065 0.000 1.267 354 I CB -0.190 37.851 38.000 0.069 0.000 1.447 354 I HN 0.801 nan 8.210 nan 0.000 0.509 355 A N 5.789 128.638 122.820 0.047 0.000 1.968 355 A HA 0.150 4.464 4.320 -0.010 0.000 0.217 355 A C 0.941 178.534 177.584 0.016 0.000 1.169 355 A CA 0.767 52.823 52.037 0.031 0.000 0.638 355 A CB 0.399 19.419 19.000 0.034 0.000 0.812 355 A HN 0.505 nan 8.150 nan 0.000 0.446 356 V N -2.991 116.934 119.914 0.019 0.000 3.098 356 V HA 0.560 4.674 4.120 -0.010 0.000 0.294 356 V C 0.263 176.355 176.094 -0.004 0.000 1.351 356 V CA 0.405 62.701 62.300 -0.005 0.000 0.999 356 V CB 1.280 33.089 31.823 -0.023 0.000 1.104 356 V HN 1.990 nan 8.190 nan 0.000 0.438 357 G N 3.996 112.772 108.800 -0.040 0.000 2.509 357 G HA2 0.342 4.296 3.960 -0.010 0.000 0.259 357 G HA3 0.342 4.296 3.960 -0.010 0.000 0.259 357 G C 1.403 176.263 174.900 -0.066 0.000 1.169 357 G CA 0.889 45.943 45.100 -0.076 0.000 0.953 357 G HN 2.746 nan 8.290 nan 0.000 0.563 358 G N -0.987 107.781 108.800 -0.052 0.000 2.136 358 G HA2 0.142 4.096 3.960 -0.010 0.000 0.242 358 G HA3 0.142 4.096 3.960 -0.010 0.000 0.242 358 G C 0.199 175.053 174.900 -0.077 0.000 0.989 358 G CA 2.062 47.207 45.100 0.076 0.000 0.682 358 G HN 2.101 nan 8.290 nan 0.000 0.522 359 K N -1.488 118.583 120.400 -0.547 0.000 2.533 359 K HA 0.707 5.021 4.320 -0.010 0.000 0.284 359 K C -0.268 175.882 176.600 -0.751 0.000 1.025 359 K CA -1.367 54.643 56.287 -0.462 0.000 0.900 359 K CB 1.253 33.646 32.500 -0.178 0.000 1.519 359 K HN 0.121 nan 8.250 nan 0.000 0.432 360 R N 1.034 121.345 120.500 -0.314 0.000 2.490 360 R HA 0.271 4.605 4.340 -0.010 0.000 0.280 360 R C -2.099 174.120 176.300 -0.134 0.000 1.077 360 R CA -1.571 54.434 56.100 -0.158 0.000 1.065 360 R CB 0.350 30.666 30.300 0.027 0.000 1.003 360 R HN 0.489 nan 8.270 nan 0.000 0.470 361 P HA 0.049 nan 4.420 nan 0.000 0.277 361 P C -0.603 176.658 177.300 -0.065 0.000 1.240 361 P CA -0.259 62.785 63.100 -0.094 0.000 0.798 361 P CB 0.908 32.546 31.700 -0.104 0.000 0.979 362 D N 0.177 120.535 120.400 -0.069 0.000 2.327 362 D HA 0.016 4.650 4.640 -0.010 0.000 0.205 362 D C 0.968 177.235 176.300 -0.055 0.000 0.989 362 D CA 0.348 54.317 54.000 -0.052 0.000 0.873 362 D CB 0.203 40.975 40.800 -0.047 0.000 0.955 362 D HN 0.350 nan 8.370 nan 0.000 0.515 363 R N 1.538 121.993 120.500 -0.074 0.000 2.566 363 R HA -0.104 4.230 4.340 -0.010 0.000 0.273 363 R C 0.976 177.235 176.300 -0.067 0.000 0.981 363 R CA 0.191 56.245 56.100 -0.075 0.000 1.091 363 R CB 0.555 30.795 30.300 -0.101 0.000 0.924 363 R HN -0.101 nan 8.270 nan 0.000 0.411 364 D N 1.972 122.343 120.400 -0.049 0.000 2.133 364 D HA -0.227 4.407 4.640 -0.010 0.000 0.195 364 D C 1.140 177.418 176.300 -0.038 0.000 0.997 364 D CA 2.086 56.065 54.000 -0.036 0.000 0.840 364 D CB 0.114 40.899 40.800 -0.025 0.000 0.947 364 D HN 0.710 nan 8.370 nan 0.000 0.452 365 D N -0.233 120.142 120.400 -0.042 0.000 2.350 365 D HA -0.143 4.491 4.640 -0.010 0.000 0.216 365 D C 1.757 178.024 176.300 -0.055 0.000 0.968 365 D CA 0.471 54.458 54.000 -0.021 0.000 0.894 365 D CB -0.195 40.605 40.800 0.000 0.000 0.909 365 D HN 0.388 nan 8.370 nan 0.000 0.520 366 L N 0.209 121.358 121.223 -0.124 0.000 2.693 366 L HA 0.134 4.468 4.340 -0.010 0.000 0.235 366 L C 2.417 179.278 176.870 -0.015 0.000 1.127 366 L CA -0.191 54.531 54.840 -0.197 0.000 0.914 366 L CB 0.083 41.876 42.059 -0.444 0.000 1.193 366 L HN -0.036 nan 8.230 nan 0.000 0.502 367 K N -0.372 120.013 120.400 -0.025 0.000 2.147 367 K HA -0.160 4.154 4.320 -0.010 0.000 0.205 367 K C 0.618 177.225 176.600 0.011 0.000 1.049 367 K CA 1.597 57.884 56.287 0.001 0.000 0.936 367 K CB -0.078 32.413 32.500 -0.014 0.000 0.722 367 K HN 0.170 nan 8.250 nan 0.000 0.446 368 D N 1.035 121.422 120.400 -0.022 0.000 2.350 368 D HA 0.075 4.709 4.640 -0.010 0.000 0.213 368 D C 0.766 177.034 176.300 -0.055 0.000 1.031 368 D CA 0.519 54.490 54.000 -0.048 0.000 0.861 368 D CB 0.446 41.193 40.800 -0.088 0.000 0.926 368 D HN 0.405 nan 8.370 nan 0.000 0.520 369 G N -0.074 108.741 108.800 0.024 0.000 2.491 369 G HA2 0.489 4.443 3.960 -0.010 0.000 0.327 369 G HA3 0.489 4.443 3.960 -0.010 0.000 0.327 369 G C -0.150 174.766 174.900 0.027 0.000 1.189 369 G CA -0.676 44.432 45.100 0.014 0.000 0.956 369 G HN 0.079 nan 8.290 nan 0.000 0.491 370 L N 1.187 122.290 121.223 -0.200 0.000 2.480 370 L HA 0.286 4.620 4.340 -0.010 0.000 0.243 370 L C -0.647 176.090 176.870 -0.222 0.000 1.315 370 L CA -0.200 54.550 54.840 -0.150 0.000 1.231 370 L CB -0.888 41.083 42.059 -0.147 0.000 1.444 370 L HN 0.187 nan 8.230 nan 0.000 0.409 371 F N 0.377 120.377 119.950 0.083 0.000 2.399 371 F HA 0.512 5.033 4.527 -0.009 0.000 0.328 371 F C -0.074 175.832 175.800 0.178 0.000 1.084 371 F CA -0.444 57.624 58.000 0.114 0.000 1.053 371 F CB 1.538 40.578 39.000 0.067 0.000 1.209 371 F HN -0.045 nan 8.300 nan 0.000 0.502 372 F N 1.322 121.404 119.950 0.219 0.000 2.574 372 F HA 0.343 4.864 4.527 -0.010 0.000 0.313 372 F C -0.555 175.320 175.800 0.126 0.000 1.130 372 F CA -0.790 57.289 58.000 0.132 0.000 0.936 372 F CB 1.339 40.387 39.000 0.081 0.000 1.219 372 F HN 0.476 nan 8.300 nan 0.000 0.445 373 E N 6.413 126.385 120.200 -0.381 0.000 2.392 373 E HA 0.169 4.513 4.350 -0.010 0.000 0.264 373 E C -2.319 174.270 176.600 -0.019 0.000 1.024 373 E CA -1.641 54.649 56.400 -0.184 0.000 0.903 373 E CB 0.204 29.743 29.700 -0.268 0.000 0.963 373 E HN 0.216 nan 8.360 nan 0.000 0.432 374 P HA -0.029 nan 4.420 nan 0.000 0.265 374 P C -0.804 176.462 177.300 -0.057 0.000 1.193 374 P CA 0.195 63.209 63.100 -0.142 0.000 0.765 374 P CB 0.658 31.975 31.700 -0.640 0.000 0.823 375 T N 2.030 116.685 114.554 0.168 0.000 2.893 375 T HA 0.443 4.787 4.350 -0.010 0.000 0.293 375 T C -0.540 174.304 174.700 0.240 0.000 1.027 375 T CA -0.466 61.748 62.100 0.189 0.000 0.988 375 T CB 1.358 70.395 68.868 0.281 0.000 1.043 375 T HN 0.046 nan 8.240 nan 0.000 0.461 376 V N 3.814 123.819 119.914 0.152 0.000 2.444 376 V HA 0.521 4.635 4.120 -0.010 0.000 0.294 376 V C -0.471 175.686 176.094 0.105 0.000 1.022 376 V CA -0.794 61.588 62.300 0.136 0.000 0.850 376 V CB 1.487 33.369 31.823 0.098 0.000 0.992 376 V HN 0.787 nan 8.190 nan 0.000 0.426 377 I N 4.970 125.603 120.570 0.105 0.000 2.339 377 I HA 0.536 4.700 4.170 -0.010 0.000 0.290 377 I C 0.610 176.776 176.117 0.081 0.000 0.994 377 I CA -0.086 61.268 61.300 0.091 0.000 1.191 377 I CB 1.996 40.054 38.000 0.096 0.000 1.343 377 I HN 0.779 nan 8.210 nan 0.000 0.458 378 T N 1.177 115.774 114.554 0.071 0.000 2.905 378 T HA 0.394 4.738 4.350 -0.010 0.000 0.283 378 T C 0.291 175.025 174.700 0.058 0.000 1.031 378 T CA -0.793 61.347 62.100 0.066 0.000 1.002 378 T CB 1.207 70.111 68.868 0.061 0.000 1.200 378 T HN 0.563 nan 8.240 nan 0.000 0.560 379 N N -0.071 118.660 118.700 0.052 0.000 2.725 379 N HA -0.144 4.590 4.740 -0.010 0.000 0.251 379 N C 0.120 175.658 175.510 0.047 0.000 1.031 379 N CA 0.888 53.964 53.050 0.045 0.000 0.720 379 N CB -2.359 36.152 38.487 0.040 0.000 0.930 379 N HN 1.000 nan 8.380 nan 0.000 0.543 380 C N -1.813 117.517 119.300 0.050 0.000 2.822 380 C HA 0.920 5.374 4.460 -0.010 0.000 0.341 380 C C 0.331 175.349 174.990 0.047 0.000 1.301 380 C CA -0.995 58.054 59.018 0.052 0.000 1.706 380 C CB 1.561 29.337 27.740 0.059 0.000 2.178 380 C HN 0.578 nan 8.230 nan 0.000 0.481 381 D N -2.339 118.090 120.400 0.047 0.000 2.596 381 D HA 0.348 4.982 4.640 -0.010 0.000 0.262 381 D C 0.416 176.743 176.300 0.045 0.000 1.210 381 D CA -0.276 53.750 54.000 0.043 0.000 0.873 381 D CB 1.229 42.052 40.800 0.038 0.000 1.408 381 D HN 0.512 nan 8.370 nan 0.000 0.441 382 T N -1.029 113.550 114.554 0.040 0.000 2.977 382 T HA -0.143 4.201 4.350 -0.010 0.000 0.271 382 T C 1.618 176.342 174.700 0.041 0.000 1.105 382 T CA 1.994 64.118 62.100 0.039 0.000 1.116 382 T CB -0.651 68.236 68.868 0.032 0.000 0.878 382 T HN 0.471 nan 8.240 nan 0.000 0.509 383 S N -0.040 115.684 115.700 0.039 0.000 2.489 383 S HA 0.206 4.670 4.470 -0.010 0.000 0.228 383 S C 0.829 175.457 174.600 0.048 0.000 0.995 383 S CA -0.089 58.134 58.200 0.039 0.000 0.934 383 S CB -0.471 62.749 63.200 0.033 0.000 0.771 383 S HN 0.504 nan 8.310 nan 0.000 0.522 384 M N 1.585 121.218 119.600 0.055 0.000 2.242 384 M HA 0.355 4.829 4.480 -0.010 0.000 0.344 384 M C 1.388 177.739 176.300 0.086 0.000 1.140 384 M CA -0.750 54.590 55.300 0.067 0.000 1.160 384 M CB 0.653 33.295 32.600 0.070 0.000 1.491 384 M HN -0.022 nan 8.290 nan 0.000 0.459 385 R N 1.173 121.735 120.500 0.104 0.000 2.096 385 R HA -0.096 4.238 4.340 -0.010 0.000 0.235 385 R C 1.760 178.174 176.300 0.190 0.000 1.127 385 R CA 1.245 57.433 56.100 0.147 0.000 0.968 385 R CB -0.991 29.405 30.300 0.160 0.000 0.861 385 R HN 0.682 nan 8.270 nan 0.000 0.440 386 I N 0.591 121.270 120.570 0.182 0.000 2.335 386 I HA -0.206 3.958 4.170 -0.010 0.000 0.251 386 I C 1.882 178.049 176.117 0.083 0.000 1.129 386 I CA 1.169 62.570 61.300 0.168 0.000 1.402 386 I CB 0.025 38.121 38.000 0.160 0.000 1.069 386 I HN -0.166 nan 8.210 nan 0.000 0.424 387 V N -0.021 119.943 119.914 0.082 0.000 2.535 387 V HA -0.134 3.980 4.120 -0.010 0.000 0.246 387 V C 2.333 178.470 176.094 0.072 0.000 1.045 387 V CA 1.280 63.618 62.300 0.064 0.000 1.058 387 V CB -0.597 31.262 31.823 0.061 0.000 0.689 387 V HN 0.405 nan 8.190 nan 0.000 0.461 388 Q N 0.124 119.978 119.800 0.091 0.000 2.269 388 Q HA 0.088 4.422 4.340 -0.010 0.000 0.201 388 Q C 0.699 176.793 176.000 0.156 0.000 0.946 388 Q CA 0.523 56.393 55.803 0.111 0.000 0.877 388 Q CB 0.225 29.020 28.738 0.094 0.000 0.963 388 Q HN 0.685 nan 8.270 nan 0.000 0.472 389 E N 1.086 121.366 120.200 0.132 0.000 2.242 389 E HA 0.178 4.522 4.350 -0.010 0.000 0.275 389 E C -0.676 175.938 176.600 0.024 0.000 1.002 389 E CA -0.318 56.168 56.400 0.143 0.000 0.841 389 E CB 1.207 31.023 29.700 0.192 0.000 1.109 389 E HN 0.025 nan 8.360 nan 0.000 0.394 390 E N 2.316 122.561 120.200 0.074 0.000 2.166 390 E HA 0.040 4.384 4.350 -0.010 0.000 0.279 390 E C 0.203 176.750 176.600 -0.088 0.000 1.095 390 E CA -0.232 56.160 56.400 -0.014 0.000 0.888 390 E CB 0.699 30.384 29.700 -0.025 0.000 1.041 390 E HN 0.314 nan 8.360 nan 0.000 0.414 391 V N 5.316 125.125 119.914 -0.174 0.000 2.599 391 V HA -0.079 4.035 4.120 -0.010 0.000 0.245 391 V C 0.870 177.054 176.094 0.150 0.000 1.046 391 V CA 0.526 62.670 62.300 -0.259 0.000 1.065 391 V CB -0.712 30.892 31.823 -0.365 0.000 0.703 391 V HN 0.957 nan 8.190 nan 0.000 0.464 392 F N 0.735 120.688 119.950 0.006 0.000 3.080 392 F HA -0.122 4.399 4.527 -0.010 0.000 0.292 392 F C 0.614 176.565 175.800 0.253 0.000 0.891 392 F CA 0.655 58.743 58.000 0.146 0.000 1.086 392 F CB -1.090 38.052 39.000 0.237 0.000 1.095 392 F HN 0.257 nan 8.300 nan 0.000 0.633 393 G N -0.288 108.580 108.800 0.114 0.000 2.949 393 G HA2 0.680 4.634 3.960 -0.010 0.000 0.285 393 G HA3 0.680 4.634 3.960 -0.010 0.000 0.285 393 G C -2.969 171.985 174.900 0.090 0.000 1.395 393 G CA -0.825 44.318 45.100 0.070 0.000 0.901 393 G HN -0.106 nan 8.290 nan 0.000 0.519 394 P HA 0.325 nan 4.420 nan 0.000 0.230 394 P C -0.806 176.763 177.300 0.448 0.000 1.791 394 P CA -0.072 63.263 63.100 0.391 0.000 1.020 394 P CB 0.284 32.245 31.700 0.435 0.000 1.977 395 V N 2.331 122.380 119.914 0.224 0.000 2.668 395 V HA 0.384 4.498 4.120 -0.010 0.000 0.304 395 V C 0.190 176.301 176.094 0.029 0.000 1.071 395 V CA -0.966 61.443 62.300 0.182 0.000 0.894 395 V CB 2.588 34.478 31.823 0.111 0.000 1.008 395 V HN 0.227 nan 8.190 nan 0.000 0.425 396 V N 1.404 121.348 119.914 0.049 0.000 2.823 396 V HA 0.985 5.099 4.120 -0.010 0.000 0.312 396 V C -0.053 176.068 176.094 0.046 0.000 1.072 396 V CA -0.399 61.889 62.300 -0.019 0.000 0.937 396 V CB 2.098 33.867 31.823 -0.091 0.000 1.013 396 V HN 0.969 nan 8.190 nan 0.000 0.430 397 T N 0.632 115.206 114.554 0.033 0.000 2.925 397 T HA 0.823 5.167 4.350 -0.010 0.000 0.285 397 T C -0.542 174.196 174.700 0.063 0.000 1.021 397 T CA -0.747 61.386 62.100 0.056 0.000 1.042 397 T CB 1.654 70.552 68.868 0.050 0.000 1.037 397 T HN 1.004 nan 8.240 nan 0.000 0.481 398 V N 1.899 121.860 119.914 0.079 0.000 2.487 398 V HA 0.541 4.655 4.120 -0.010 0.000 0.298 398 V C -0.349 175.785 176.094 0.065 0.000 1.028 398 V CA -0.748 61.606 62.300 0.090 0.000 0.860 398 V CB 1.381 33.297 31.823 0.156 0.000 0.991 398 V HN 1.001 nan 8.190 nan 0.000 0.427 399 E N 1.999 122.227 120.200 0.047 0.000 2.288 399 E HA 0.701 5.045 4.350 -0.010 0.000 0.268 399 E C -0.071 176.548 176.600 0.032 0.000 0.885 399 E CA -0.655 55.772 56.400 0.046 0.000 0.767 399 E CB 2.556 32.288 29.700 0.054 0.000 1.220 399 E HN 0.828 nan 8.360 nan 0.000 0.427 400 G N 1.218 110.029 108.800 0.019 0.000 2.410 400 G HA2 0.612 4.566 3.960 -0.010 0.000 0.330 400 G HA3 0.612 4.566 3.960 -0.010 0.000 0.330 400 G C -1.061 173.861 174.900 0.036 0.000 1.142 400 G CA -0.433 44.640 45.100 -0.045 0.000 0.902 400 G HN 0.377 nan 8.290 nan 0.000 0.491 401 F N -0.511 119.393 119.950 -0.078 0.000 2.613 401 F HA 0.749 5.270 4.527 -0.010 0.000 0.314 401 F C 0.489 176.259 175.800 -0.050 0.000 1.075 401 F CA -1.369 56.590 58.000 -0.069 0.000 0.945 401 F CB 2.215 41.153 39.000 -0.105 0.000 1.310 401 F HN 0.483 nan 8.300 nan 0.000 0.467 402 E N 0.855 121.168 120.200 0.188 0.000 2.079 402 E HA 0.150 4.494 4.350 -0.010 0.000 0.191 402 E C 0.419 177.168 176.600 0.248 0.000 0.961 402 E CA 1.543 58.004 56.400 0.101 0.000 0.823 402 E CB 0.091 29.841 29.700 0.083 0.000 0.789 402 E HN 0.838 nan 8.360 nan 0.000 0.459 403 T N -1.808 112.955 114.554 0.349 0.000 2.940 403 T HA 0.272 4.616 4.350 -0.010 0.000 0.288 403 T C 0.962 175.872 174.700 0.349 0.000 1.045 403 T CA -0.164 62.129 62.100 0.321 0.000 1.018 403 T CB 1.328 70.301 68.868 0.175 0.000 1.151 403 T HN 0.228 nan 8.240 nan 0.000 0.529 404 E N 0.395 120.798 120.200 0.339 0.000 2.153 404 E HA -0.269 4.074 4.350 -0.010 0.000 0.194 404 E C 1.625 178.265 176.600 0.067 0.000 0.988 404 E CA 1.083 57.652 56.400 0.283 0.000 0.811 404 E CB -0.321 29.522 29.700 0.239 0.000 0.746 404 E HN 0.614 nan 8.360 nan 0.000 0.466 405 Q N 0.949 120.787 119.800 0.063 0.000 2.119 405 Q HA -0.132 4.202 4.340 -0.010 0.000 0.201 405 Q C 1.957 177.950 176.000 -0.012 0.000 0.972 405 Q CA 1.797 57.610 55.803 0.018 0.000 0.847 405 Q CB -0.081 28.675 28.738 0.030 0.000 0.903 405 Q HN 0.537 nan 8.270 nan 0.000 0.433 406 E N -0.113 120.095 120.200 0.013 0.000 2.107 406 E HA -0.128 4.216 4.350 -0.010 0.000 0.191 406 E C 1.787 178.312 176.600 -0.125 0.000 0.982 406 E CA 0.806 57.208 56.400 0.003 0.000 0.809 406 E CB -0.080 29.680 29.700 0.099 0.000 0.756 406 E HN 0.342 nan 8.360 nan 0.000 0.459 407 A N 1.128 123.718 122.820 -0.382 0.000 1.908 407 A HA -0.176 4.138 4.320 -0.010 0.000 0.218 407 A C 2.138 179.504 177.584 -0.363 0.000 1.181 407 A CA 1.378 52.955 52.037 -0.766 0.000 0.627 407 A CB -0.620 17.466 19.000 -1.522 0.000 0.818 407 A HN 0.341 nan 8.150 nan 0.000 0.445 408 I N -0.892 119.545 120.570 -0.221 0.000 2.179 408 I HA -0.302 3.862 4.170 -0.010 0.000 0.242 408 I C 2.822 178.878 176.117 -0.102 0.000 1.088 408 I CA 1.822 63.042 61.300 -0.133 0.000 1.357 408 I CB -0.391 37.561 38.000 -0.081 0.000 1.051 408 I HN 0.514 nan 8.210 nan 0.000 0.409 409 Q N 1.052 120.805 119.800 -0.078 0.000 2.061 409 Q HA -0.221 4.113 4.340 -0.010 0.000 0.204 409 Q C 2.381 178.353 176.000 -0.046 0.000 0.984 409 Q CA 1.717 57.491 55.803 -0.048 0.000 0.846 409 Q CB -0.028 28.694 28.738 -0.026 0.000 0.902 409 Q HN 0.504 nan 8.270 nan 0.000 0.421 410 L N -0.118 121.070 121.223 -0.058 0.000 2.027 410 L HA -0.145 4.189 4.340 -0.010 0.000 0.206 410 L C 2.587 179.429 176.870 -0.047 0.000 1.074 410 L CA 0.946 55.762 54.840 -0.039 0.000 0.745 410 L CB -0.607 41.435 42.059 -0.029 0.000 0.898 410 L HN 0.311 nan 8.230 nan 0.000 0.433 411 A N 0.270 123.039 122.820 -0.085 0.000 1.908 411 A HA -0.258 4.056 4.320 -0.010 0.000 0.218 411 A C 1.865 179.412 177.584 -0.061 0.000 1.181 411 A CA 2.260 54.251 52.037 -0.077 0.000 0.627 411 A CB -0.850 18.082 19.000 -0.113 0.000 0.818 411 A HN 0.570 nan 8.150 nan 0.000 0.445 412 N N -0.046 118.614 118.700 -0.066 0.000 2.461 412 N HA -0.033 4.701 4.740 -0.010 0.000 0.188 412 N C 0.051 175.544 175.510 -0.028 0.000 1.134 412 N CA 0.529 53.544 53.050 -0.057 0.000 0.878 412 N CB 0.051 38.501 38.487 -0.062 0.000 0.972 412 N HN 0.629 nan 8.380 nan 0.000 0.456 413 D N 0.285 120.676 120.400 -0.016 0.000 2.434 413 D HA -0.018 4.616 4.640 -0.010 0.000 0.232 413 D C 0.193 176.500 176.300 0.012 0.000 1.166 413 D CA -0.319 53.680 54.000 -0.002 0.000 0.830 413 D CB -0.242 40.558 40.800 0.001 0.000 0.960 413 D HN 0.042 nan 8.370 nan 0.000 0.497 414 S N -0.433 115.280 115.700 0.022 0.000 2.739 414 S HA 0.433 4.897 4.470 -0.010 0.000 0.306 414 S C 1.286 175.892 174.600 0.010 0.000 1.115 414 S CA -0.876 57.354 58.200 0.049 0.000 0.985 414 S CB 1.010 64.282 63.200 0.120 0.000 1.133 414 S HN 0.222 nan 8.310 nan 0.000 0.541 415 I N -1.911 118.630 120.570 -0.049 0.000 3.251 415 I HA 0.269 4.433 4.170 -0.010 0.000 0.277 415 I C -0.209 175.783 176.117 -0.209 0.000 1.268 415 I CA -0.086 61.107 61.300 -0.178 0.000 1.449 415 I CB -0.331 37.478 38.000 -0.318 0.000 1.083 415 I HN 0.447 nan 8.210 nan 0.000 0.464 416 Y N 1.608 121.910 120.300 0.003 0.000 2.518 416 Y HA 0.690 5.234 4.550 -0.011 0.000 0.332 416 Y C 1.179 177.060 175.900 -0.030 0.000 1.276 416 Y CA -0.389 57.710 58.100 -0.003 0.000 1.418 416 Y CB 1.155 39.618 38.460 0.005 0.000 1.527 416 Y HN -0.058 nan 8.280 nan 0.000 0.549 417 G N -0.057 108.834 108.800 0.152 0.000 5.362 417 G HA2 0.129 4.083 3.960 -0.010 0.000 0.208 417 G HA3 0.129 4.083 3.960 -0.010 0.000 0.208 417 G C -0.271 174.561 174.900 -0.113 0.000 1.166 417 G CA -0.229 44.857 45.100 -0.024 0.000 0.659 417 G HN 0.478 nan 8.290 nan 0.000 0.249 418 L N 0.587 121.727 121.223 -0.138 0.000 2.116 418 L HA 0.845 5.179 4.340 -0.010 0.000 0.200 418 L C 1.102 177.667 176.870 -0.509 0.000 1.084 418 L CA 2.070 56.735 54.840 -0.292 0.000 0.766 418 L CB 0.038 41.977 42.059 -0.201 0.000 0.930 418 L HN 0.522 nan 8.230 nan 0.000 0.453 419 A N -2.489 120.080 122.820 -0.418 0.000 2.602 419 A HA 0.783 5.097 4.320 -0.010 0.000 0.290 419 A C -0.648 176.696 177.584 -0.401 0.000 1.114 419 A CA -0.020 51.656 52.037 -0.602 0.000 0.683 419 A CB 0.960 19.541 19.000 -0.699 0.000 1.281 419 A HN 0.507 nan 8.150 nan 0.000 0.416 420 G N -1.672 106.801 108.800 -0.545 0.000 2.451 420 G HA2 0.792 4.746 3.960 -0.010 0.000 0.292 420 G HA3 0.792 4.746 3.960 -0.010 0.000 0.292 420 G C -0.990 173.835 174.900 -0.125 0.000 1.427 420 G CA 0.414 45.407 45.100 -0.178 0.000 0.792 420 G HN 2.099 nan 8.290 nan 0.000 0.498 421 A N -0.964 121.959 122.820 0.171 0.000 2.469 421 A HA 0.902 5.216 4.320 -0.010 0.000 0.299 421 A C -1.160 176.516 177.584 0.153 0.000 1.098 421 A CA -0.715 51.451 52.037 0.213 0.000 0.737 421 A CB 2.138 21.441 19.000 0.504 0.000 1.312 421 A HN 1.619 nan 8.150 nan 0.000 0.414 422 V N 1.077 121.003 119.914 0.020 0.000 2.483 422 V HA 0.472 4.586 4.120 -0.010 0.000 0.297 422 V C -1.391 174.670 176.094 -0.054 0.000 1.027 422 V CA -0.186 62.170 62.300 0.094 0.000 0.855 422 V CB 1.032 32.915 31.823 0.100 0.000 0.995 422 V HN 0.695 nan 8.190 nan 0.000 0.424 423 F N 2.919 123.004 119.950 0.225 0.000 2.411 423 F HA 0.749 5.270 4.527 -0.010 0.000 0.352 423 F C 0.482 176.445 175.800 0.271 0.000 1.123 423 F CA -0.086 58.034 58.000 0.199 0.000 1.044 423 F CB 1.957 41.043 39.000 0.143 0.000 1.135 423 F HN 0.496 nan 8.300 nan 0.000 0.461 424 S N 2.570 118.439 115.700 0.282 0.000 2.579 424 S HA 0.232 4.696 4.470 -0.010 0.000 0.290 424 S C 0.096 174.760 174.600 0.107 0.000 1.123 424 S CA -0.865 57.452 58.200 0.195 0.000 0.894 424 S CB 1.155 64.376 63.200 0.035 0.000 1.095 424 S HN 0.712 nan 8.310 nan 0.000 0.450 425 K N 1.165 121.627 120.400 0.102 0.000 2.365 425 K HA -0.009 4.305 4.320 -0.010 0.000 0.199 425 K C 0.044 176.656 176.600 0.021 0.000 1.045 425 K CA 0.505 56.833 56.287 0.067 0.000 0.962 425 K CB -0.000 32.545 32.500 0.075 0.000 0.759 425 K HN 0.486 nan 8.250 nan 0.000 0.469 426 D N 1.520 121.913 120.400 -0.011 0.000 2.483 426 D HA 0.005 4.639 4.640 -0.010 0.000 0.220 426 D C 1.050 177.309 176.300 -0.068 0.000 1.173 426 D CA -0.151 53.819 54.000 -0.051 0.000 0.964 426 D CB 0.305 41.050 40.800 -0.093 0.000 1.046 426 D HN -0.104 nan 8.370 nan 0.000 0.517 427 I N 2.643 123.189 120.570 -0.040 0.000 2.286 427 I HA -0.135 4.028 4.170 -0.010 0.000 0.248 427 I C 2.334 178.419 176.117 -0.054 0.000 1.115 427 I CA 0.876 62.153 61.300 -0.040 0.000 1.392 427 I CB -1.446 36.542 38.000 -0.021 0.000 1.065 427 I HN 0.425 nan 8.210 nan 0.000 0.418 428 G N 1.017 109.785 108.800 -0.054 0.000 2.446 428 G HA2 -0.311 3.643 3.960 -0.010 0.000 0.217 428 G HA3 -0.311 3.643 3.960 -0.010 0.000 0.217 428 G C 1.827 176.677 174.900 -0.083 0.000 1.168 428 G CA 1.015 46.081 45.100 -0.057 0.000 0.771 428 G HN 0.388 nan 8.290 nan 0.000 0.551 429 K N 0.541 120.867 120.400 -0.124 0.000 2.057 429 K HA 0.090 4.404 4.320 -0.010 0.000 0.206 429 K C 2.794 179.281 176.600 -0.188 0.000 1.050 429 K CA 1.253 57.425 56.287 -0.192 0.000 0.935 429 K CB -0.345 31.962 32.500 -0.322 0.000 0.715 429 K HN 0.190 nan 8.250 nan 0.000 0.439 430 A N 1.075 123.800 122.820 -0.159 0.000 1.940 430 A HA -0.225 4.089 4.320 -0.010 0.000 0.219 430 A C 1.993 179.539 177.584 -0.063 0.000 1.176 430 A CA 1.636 53.619 52.037 -0.089 0.000 0.631 430 A CB -0.512 18.452 19.000 -0.060 0.000 0.814 430 A HN 0.510 nan 8.150 nan 0.000 0.446 431 Q N -0.892 118.870 119.800 -0.064 0.000 2.123 431 Q HA -0.094 4.240 4.340 -0.010 0.000 0.199 431 Q C 2.342 178.310 176.000 -0.053 0.000 0.966 431 Q CA 1.084 56.855 55.803 -0.053 0.000 0.845 431 Q CB -0.137 28.575 28.738 -0.044 0.000 0.907 431 Q HN 0.607 nan 8.270 nan 0.000 0.439 432 R N -0.032 120.434 120.500 -0.058 0.000 2.083 432 R HA -0.128 4.206 4.340 -0.010 0.000 0.237 432 R C 2.311 178.585 176.300 -0.044 0.000 1.137 432 R CA 1.480 57.550 56.100 -0.049 0.000 0.951 432 R CB -0.457 29.811 30.300 -0.054 0.000 0.851 432 R HN 0.119 nan 8.270 nan 0.000 0.434 433 V N 1.063 120.953 119.914 -0.039 0.000 2.295 433 V HA -0.237 3.877 4.120 -0.010 0.000 0.246 433 V C 2.509 178.572 176.094 -0.052 0.000 1.049 433 V CA 1.931 64.218 62.300 -0.020 0.000 1.024 433 V CB -0.796 31.058 31.823 0.052 0.000 0.648 433 V HN 0.408 nan 8.190 nan 0.000 0.447 434 A N 0.295 123.079 122.820 -0.060 0.000 1.917 434 A HA -0.261 4.053 4.320 -0.010 0.000 0.219 434 A C 2.023 179.547 177.584 -0.099 0.000 1.182 434 A CA 2.125 54.106 52.037 -0.093 0.000 0.633 434 A CB -0.696 18.250 19.000 -0.090 0.000 0.819 434 A HN 0.622 nan 8.150 nan 0.000 0.448 435 N N -0.658 117.999 118.700 -0.072 0.000 2.512 435 N HA -0.040 4.694 4.740 -0.010 0.000 0.183 435 N C 1.146 176.620 175.510 -0.059 0.000 1.073 435 N CA 0.852 53.866 53.050 -0.060 0.000 0.911 435 N CB 0.004 38.466 38.487 -0.043 0.000 0.964 435 N HN 0.579 nan 8.380 nan 0.000 0.447 436 K N 0.128 120.488 120.400 -0.068 0.000 2.354 436 K HA 0.230 4.544 4.320 -0.010 0.000 0.194 436 K C 0.293 176.831 176.600 -0.102 0.000 1.038 436 K CA -0.082 56.166 56.287 -0.066 0.000 1.052 436 K CB 0.705 33.174 32.500 -0.051 0.000 0.861 436 K HN 0.019 nan 8.250 nan 0.000 0.535 437 L N 2.066 123.202 121.223 -0.144 0.000 2.380 437 L HA 0.112 4.446 4.340 -0.010 0.000 0.273 437 L C 0.123 176.792 176.870 -0.334 0.000 1.138 437 L CA -0.039 54.677 54.840 -0.206 0.000 0.832 437 L CB 0.474 42.404 42.059 -0.215 0.000 1.124 437 L HN -0.113 nan 8.230 nan 0.000 0.454 438 K N 5.625 125.795 120.400 -0.383 0.000 2.333 438 K HA 0.479 4.793 4.320 -0.010 0.000 0.241 438 K C -1.055 174.928 176.600 -1.029 0.000 1.193 438 K CA 0.039 55.908 56.287 -0.696 0.000 1.142 438 K CB 0.053 32.396 32.500 -0.262 0.000 1.731 438 K HN 0.423 nan 8.250 nan 0.000 0.344 439 L N -0.765 119.730 121.223 -1.212 0.000 2.422 439 L HA 0.334 4.668 4.340 -0.010 0.000 0.264 439 L C 1.330 177.799 176.870 -0.668 0.000 0.984 439 L CA -0.881 53.475 54.840 -0.807 0.000 0.819 439 L CB 1.977 43.722 42.059 -0.523 0.000 1.330 439 L HN 0.456 nan 8.230 nan 0.000 0.410 440 G N 0.701 109.284 108.800 -0.363 0.000 2.443 440 G HA2 -0.027 3.927 3.960 -0.010 0.000 0.219 440 G HA3 -0.027 3.927 3.960 -0.010 0.000 0.219 440 G C 0.433 175.109 174.900 -0.374 0.000 1.131 440 G CA 0.715 45.694 45.100 -0.200 0.000 0.775 440 G HN 0.501 nan 8.290 nan 0.000 0.547 441 T N -0.396 113.805 114.554 -0.588 0.000 2.921 441 T HA 0.517 4.861 4.350 -0.010 0.000 0.297 441 T C -1.214 172.993 174.700 -0.821 0.000 1.013 441 T CA -0.412 61.282 62.100 -0.677 0.000 0.990 441 T CB 2.784 71.176 68.868 -0.793 0.000 1.023 441 T HN -0.093 nan 8.240 nan 0.000 0.447 442 V N 3.509 123.017 119.914 -0.677 0.000 2.483 442 V HA 0.475 4.589 4.120 -0.010 0.000 0.297 442 V C -0.830 174.974 176.094 -0.483 0.000 1.027 442 V CA -1.023 60.932 62.300 -0.575 0.000 0.855 442 V CB 1.529 33.158 31.823 -0.324 0.000 0.995 442 V HN 0.776 nan 8.190 nan 0.000 0.424 443 W N 4.916 126.094 121.300 -0.204 0.000 2.417 443 W HA 0.627 5.281 4.660 -0.011 0.000 0.317 443 W C -0.374 176.005 176.519 -0.234 0.000 1.121 443 W CA -1.043 56.181 57.345 -0.202 0.000 1.208 443 W CB 1.379 30.691 29.460 -0.246 0.000 1.253 443 W HN 0.388 nan 8.180 nan 0.000 0.533 444 I N 4.601 125.172 120.570 0.001 0.000 2.330 444 I HA 0.089 4.253 4.170 -0.010 0.000 0.289 444 I C 0.156 176.146 176.117 -0.212 0.000 1.001 444 I CA -0.540 60.686 61.300 -0.123 0.000 1.193 444 I CB 0.671 38.630 38.000 -0.069 0.000 1.345 444 I HN 0.416 nan 8.210 nan 0.000 0.461 445 N N 3.778 122.159 118.700 -0.532 0.000 2.740 445 N HA -0.205 4.529 4.740 -0.010 0.000 0.248 445 N C -0.714 174.595 175.510 -0.336 0.000 1.062 445 N CA 1.010 53.695 53.050 -0.608 0.000 0.704 445 N CB -0.825 37.583 38.487 -0.133 0.000 0.968 445 N HN 0.701 nan 8.380 nan 0.000 0.547 446 D N -1.345 118.815 120.400 -0.400 0.000 2.665 446 D HA 0.633 5.267 4.640 -0.010 0.000 0.287 446 D C -1.488 174.807 176.300 -0.008 0.000 1.266 446 D CA -0.328 53.646 54.000 -0.044 0.000 0.830 446 D CB 1.213 41.961 40.800 -0.087 0.000 1.356 446 D HN -0.076 nan 8.370 nan 0.000 0.437 447 F N 1.150 120.898 119.950 -0.337 0.000 2.604 447 F HA 0.345 4.866 4.527 -0.010 0.000 0.316 447 F C 0.402 175.582 175.800 -1.034 0.000 1.136 447 F CA -0.217 57.341 58.000 -0.737 0.000 0.989 447 F CB 1.059 39.848 39.000 -0.352 0.000 1.258 447 F HN 0.541 nan 8.300 nan 0.000 0.451 448 H N 0.106 117.949 119.070 -2.044 0.000 4.330 448 H HA -0.102 4.447 4.556 -0.010 0.000 0.115 448 H C -2.280 172.643 175.328 -0.675 0.000 0.631 448 H CA 0.870 56.333 56.048 -0.976 0.000 1.171 448 H CB -2.161 27.464 29.762 -0.228 0.000 0.522 448 H HN 0.305 nan 8.280 nan 0.000 0.685 449 P HA 0.158 nan 4.420 nan 0.000 0.267 449 P C -0.460 176.913 177.300 0.121 0.000 1.205 449 P CA 0.716 63.715 63.100 -0.168 0.000 0.765 449 P CB 0.025 31.723 31.700 -0.003 0.000 0.828 450 Y N 2.266 122.587 120.300 0.036 0.000 2.562 450 Y HA 0.835 5.379 4.550 -0.009 0.000 0.345 450 Y C -0.878 174.921 175.900 -0.168 0.000 1.045 450 Y CA -2.050 55.914 58.100 -0.228 0.000 1.028 450 Y CB 1.072 39.267 38.460 -0.442 0.000 1.297 450 Y HN 0.341 nan 8.280 nan 0.000 0.463 451 F N -1.933 118.088 119.950 0.118 0.000 2.719 451 F HA 0.764 5.284 4.527 -0.011 0.000 0.309 451 F C 0.505 176.160 175.800 -0.241 0.000 1.138 451 F CA -1.370 56.618 58.000 -0.020 0.000 0.943 451 F CB 0.921 39.902 39.000 -0.032 0.000 1.304 451 F HN 0.687 nan 8.300 nan 0.000 0.445 452 A N 0.189 122.949 122.820 -0.099 0.000 1.986 452 A HA -0.167 4.146 4.320 -0.010 0.000 0.220 452 A C 1.663 178.660 177.584 -0.979 0.000 1.171 452 A CA 2.172 53.871 52.037 -0.562 0.000 0.640 452 A CB -0.817 17.847 19.000 -0.560 0.000 0.811 452 A HN 0.841 nan 8.150 nan 0.000 0.451 453 Q N -0.674 118.801 119.800 -0.541 0.000 2.369 453 Q HA 0.310 4.644 4.340 -0.010 0.000 0.206 453 Q C 0.642 176.566 176.000 -0.126 0.000 0.963 453 Q CA 1.053 56.602 55.803 -0.424 0.000 0.894 453 Q CB -0.241 28.481 28.738 -0.027 0.000 0.965 453 Q HN 0.647 nan 8.270 nan 0.000 0.475 454 A N 1.064 123.835 122.820 -0.081 0.000 2.371 454 A HA 0.610 4.924 4.320 -0.010 0.000 0.311 454 A C -2.619 174.883 177.584 -0.137 0.000 1.068 454 A CA -1.947 50.039 52.037 -0.086 0.000 0.744 454 A CB 0.984 19.910 19.000 -0.124 0.000 1.239 454 A HN -0.103 nan 8.150 nan 0.000 0.435 455 P HA 0.107 nan 4.420 nan 0.000 0.271 455 P C -0.841 176.468 177.300 0.015 0.000 1.218 455 P CA 0.039 63.120 63.100 -0.032 0.000 0.780 455 P CB 0.668 32.360 31.700 -0.012 0.000 0.901 456 W N 2.996 124.180 121.300 -0.194 0.000 2.839 456 W HA 0.564 5.217 4.660 -0.011 0.000 0.334 456 W C -0.953 175.525 176.519 -0.069 0.000 1.064 456 W CA -0.001 57.248 57.345 -0.160 0.000 1.236 456 W CB 2.503 31.812 29.460 -0.253 0.000 1.405 456 W HN 0.743 nan 8.180 nan 0.000 0.478 457 G N 1.731 110.259 108.800 -0.454 0.000 2.320 457 G HA2 0.438 4.391 3.960 -0.010 0.000 0.296 457 G HA3 0.438 4.391 3.960 -0.010 0.000 0.296 457 G C -1.589 173.148 174.900 -0.272 0.000 1.306 457 G CA -0.237 44.708 45.100 -0.259 0.000 0.836 457 G HN 0.713 nan 8.290 nan 0.000 0.517 458 G N -1.287 107.448 108.800 -0.107 0.000 2.448 458 G HA2 0.639 4.593 3.960 -0.010 0.000 0.324 458 G HA3 0.639 4.593 3.960 -0.010 0.000 0.324 458 G C -0.860 174.093 174.900 0.089 0.000 1.203 458 G CA -0.641 44.442 45.100 -0.027 0.000 0.954 458 G HN 0.543 nan 8.290 nan 0.000 0.480 459 Y N 1.077 121.310 120.300 -0.112 0.000 2.299 459 Y HA 0.279 4.823 4.550 -0.010 0.000 0.335 459 Y C 1.411 177.284 175.900 -0.045 0.000 1.287 459 Y CA 0.011 58.064 58.100 -0.078 0.000 1.424 459 Y CB 0.918 39.327 38.460 -0.084 0.000 1.326 459 Y HN 0.773 nan 8.280 nan 0.000 0.567 460 K N -0.489 119.978 120.400 0.112 0.000 1.844 460 K HA -0.363 3.951 4.320 -0.010 0.000 0.160 460 K C 0.676 177.287 176.600 0.018 0.000 1.448 460 K CA 1.803 58.118 56.287 0.047 0.000 0.446 460 K CB -0.767 31.763 32.500 0.050 0.000 0.635 460 K HN 0.742 nan 8.250 nan 0.000 0.848 461 Q N 0.516 120.299 119.800 -0.028 0.000 2.444 461 Q HA 0.090 4.424 4.340 -0.010 0.000 0.206 461 Q C 1.230 177.274 176.000 0.075 0.000 0.948 461 Q CA 0.517 56.283 55.803 -0.061 0.000 0.946 461 Q CB 0.301 28.893 28.738 -0.244 0.000 1.027 461 Q HN 0.339 nan 8.270 nan 0.000 0.513 462 S N 0.053 115.858 115.700 0.176 0.000 2.515 462 S HA 0.107 4.571 4.470 -0.010 0.000 0.231 462 S C 0.683 175.360 174.600 0.129 0.000 0.987 462 S CA 0.620 58.961 58.200 0.235 0.000 0.936 462 S CB 0.310 63.613 63.200 0.171 0.000 0.766 462 S HN 0.612 nan 8.310 nan 0.000 0.528 463 G N 0.023 108.876 108.800 0.087 0.000 2.343 463 G HA2 0.351 4.305 3.960 -0.010 0.000 0.289 463 G HA3 0.351 4.305 3.960 -0.010 0.000 0.289 463 G C -2.032 172.886 174.900 0.031 0.000 1.295 463 G CA -1.000 44.142 45.100 0.070 0.000 0.869 463 G HN 0.142 nan 8.290 nan 0.000 0.522 464 I N 0.958 121.545 120.570 0.029 0.000 2.569 464 I HA 0.621 4.785 4.170 -0.010 0.000 0.290 464 I C 0.705 176.822 176.117 0.000 0.000 1.088 464 I CA 0.334 61.633 61.300 -0.001 0.000 1.047 464 I CB 1.700 39.698 38.000 -0.003 0.000 1.237 464 I HN 1.957 nan 8.210 nan 0.000 0.421 465 G N 5.265 114.050 108.800 -0.025 0.000 2.725 465 G HA2 -0.108 3.846 3.960 -0.010 0.000 0.220 465 G HA3 -0.108 3.846 3.960 -0.010 0.000 0.220 465 G C -0.985 173.914 174.900 -0.002 0.000 1.357 465 G CA -0.825 44.263 45.100 -0.019 0.000 0.866 465 G HN 0.558 nan 8.290 nan 0.000 0.548 466 R N 0.194 120.705 120.500 0.018 0.000 2.771 466 R HA 0.628 4.962 4.340 -0.010 0.000 0.274 466 R C -0.379 175.976 176.300 0.091 0.000 0.987 466 R CA -0.710 55.416 56.100 0.045 0.000 0.908 466 R CB 1.791 32.103 30.300 0.021 0.000 1.213 466 R HN 0.763 nan 8.270 nan 0.000 0.468 467 E N 1.682 121.953 120.200 0.119 0.000 2.263 467 E HA 0.592 4.936 4.350 -0.010 0.000 0.264 467 E C -0.357 176.216 176.600 -0.045 0.000 0.923 467 E CA -0.887 55.573 56.400 0.100 0.000 0.802 467 E CB 1.957 31.782 29.700 0.208 0.000 1.228 467 E HN 0.348 nan 8.360 nan 0.000 0.417 468 L N -0.043 121.157 121.223 -0.039 0.000 0.585 468 L HA -0.268 4.066 4.340 -0.010 0.000 0.356 468 L C 0.631 177.521 176.870 0.033 0.000 0.963 468 L CA 0.752 55.544 54.840 -0.079 0.000 1.223 468 L CB -1.401 40.362 42.059 -0.493 0.000 0.011 468 L HN 1.017 nan 8.230 nan 0.000 0.091 469 G N 0.158 108.878 108.800 -0.133 0.000 2.697 469 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.240 469 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.240 469 G C 0.184 175.225 174.900 0.236 0.000 1.346 469 G CA 0.891 45.971 45.100 -0.034 0.000 0.887 469 G HN 1.174 nan 8.290 nan 0.000 0.569 470 K N 0.235 120.757 120.400 0.202 0.000 2.097 470 K HA 0.043 4.357 4.320 -0.010 0.000 0.205 470 K C 2.364 179.071 176.600 0.179 0.000 1.050 470 K CA 2.546 58.952 56.287 0.198 0.000 0.938 470 K CB -0.473 32.102 32.500 0.125 0.000 0.718 470 K HN 0.645 nan 8.250 nan 0.000 0.442 471 E N -0.799 119.477 120.200 0.126 0.000 2.110 471 E HA -0.117 4.226 4.350 -0.010 0.000 0.193 471 E C 1.904 178.583 176.600 0.131 0.000 0.988 471 E CA 1.098 57.556 56.400 0.095 0.000 0.804 471 E CB -0.277 29.452 29.700 0.049 0.000 0.745 471 E HN 0.549 nan 8.360 nan 0.000 0.458 472 G N 1.444 110.354 108.800 0.183 0.000 2.440 472 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.218 472 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.218 472 G C 1.571 176.641 174.900 0.283 0.000 1.154 472 G CA 0.587 45.823 45.100 0.227 0.000 0.767 472 G HN 0.161 nan 8.290 nan 0.000 0.552 473 L N 0.490 121.933 121.223 0.366 0.000 2.046 473 L HA 0.011 4.345 4.340 -0.010 0.000 0.208 473 L C 2.666 179.685 176.870 0.248 0.000 1.077 473 L CA 1.954 56.985 54.840 0.319 0.000 0.747 473 L CB -0.354 41.926 42.059 0.367 0.000 0.896 473 L HN 0.335 nan 8.230 nan 0.000 0.432 474 E N -0.717 119.587 120.200 0.175 0.000 2.265 474 E HA -0.192 4.152 4.350 -0.010 0.000 0.196 474 E C 1.852 178.482 176.600 0.050 0.000 0.996 474 E CA 0.756 57.218 56.400 0.103 0.000 0.832 474 E CB -0.049 29.692 29.700 0.069 0.000 0.756 474 E HN 0.521 nan 8.360 nan 0.000 0.491 475 E N -0.009 120.205 120.200 0.023 0.000 2.204 475 E HA -0.166 4.178 4.350 -0.010 0.000 0.195 475 E C 0.913 177.326 176.600 -0.312 0.000 0.990 475 E CA 1.026 57.328 56.400 -0.163 0.000 0.821 475 E CB -0.072 29.462 29.700 -0.276 0.000 0.750 475 E HN 0.501 nan 8.360 nan 0.000 0.477 476 Y N -0.117 120.192 120.300 0.016 0.000 2.493 476 Y HA 0.240 4.783 4.550 -0.012 0.000 0.275 476 Y C 0.787 176.710 175.900 0.038 0.000 1.183 476 Y CA -0.041 58.071 58.100 0.020 0.000 1.258 476 Y CB 0.360 38.825 38.460 0.008 0.000 1.108 476 Y HN -0.152 nan 8.280 nan 0.000 0.521 477 L N -0.478 120.809 121.223 0.107 0.000 2.323 477 L HA 0.722 5.056 4.340 -0.010 0.000 0.265 477 L C -1.017 175.880 176.870 0.045 0.000 1.012 477 L CA -1.264 53.630 54.840 0.090 0.000 0.820 477 L CB 2.548 44.659 42.059 0.087 0.000 1.334 477 L HN -0.317 nan 8.230 nan 0.000 0.427 478 V N 0.501 120.446 119.914 0.051 0.000 2.709 478 V HA 0.508 4.621 4.120 -0.010 0.000 0.308 478 V C -0.483 175.636 176.094 0.041 0.000 1.062 478 V CA -0.200 62.120 62.300 0.033 0.000 0.901 478 V CB 2.444 34.284 31.823 0.029 0.000 1.003 478 V HN 0.800 nan 8.190 nan 0.000 0.425 479 S N 5.832 121.551 115.700 0.031 0.000 2.537 479 S HA 0.502 4.966 4.470 -0.010 0.000 0.275 479 S C -0.523 174.105 174.600 0.047 0.000 1.272 479 S CA -0.396 57.825 58.200 0.036 0.000 1.050 479 S CB 0.911 64.125 63.200 0.024 0.000 0.961 479 S HN 0.724 nan 8.310 nan 0.000 0.496 480 K N 2.247 122.683 120.400 0.060 0.000 2.463 480 K HA 0.219 4.533 4.320 -0.010 0.000 0.255 480 K C -1.154 175.518 176.600 0.120 0.000 0.942 480 K CA -0.524 55.808 56.287 0.074 0.000 0.814 480 K CB 0.928 33.462 32.500 0.057 0.000 1.122 480 K HN 0.879 nan 8.250 nan 0.000 0.425 481 H N 6.265 125.338 119.070 0.006 0.000 2.652 481 H HA 0.271 4.821 4.556 -0.010 0.000 0.298 481 H C -0.797 174.533 175.328 0.003 0.000 1.076 481 H CA -0.618 55.432 56.048 0.003 0.000 1.360 481 H CB 0.559 30.321 29.762 0.000 0.000 1.421 481 H HN 0.488 nan 8.280 nan 0.000 0.464 482 I N 7.098 127.695 120.570 0.046 0.000 2.330 482 I HA 0.088 4.252 4.170 -0.010 0.000 0.289 482 I C -0.808 175.224 176.117 -0.142 0.000 1.001 482 I CA -0.689 60.561 61.300 -0.083 0.000 1.193 482 I CB 1.483 39.477 38.000 -0.010 0.000 1.345 482 I HN 0.408 nan 8.210 nan 0.000 0.461 483 L N 6.829 127.877 121.223 -0.291 0.000 2.305 483 L HA 0.513 4.847 4.340 -0.010 0.000 0.284 483 L C -0.314 176.498 176.870 -0.098 0.000 1.013 483 L CA 0.268 54.985 54.840 -0.206 0.000 0.819 483 L CB 1.635 43.498 42.059 -0.327 0.000 1.227 483 L HN 0.467 nan 8.230 nan 0.000 0.417 484 T N 3.741 118.271 114.554 -0.040 0.000 2.758 484 T HA 0.304 4.648 4.350 -0.010 0.000 0.285 484 T C -0.302 174.390 174.700 -0.013 0.000 0.981 484 T CA -0.436 61.649 62.100 -0.024 0.000 0.965 484 T CB 0.609 69.471 68.868 -0.011 0.000 0.927 484 T HN 0.487 nan 8.240 nan 0.000 0.448 485 N N 2.406 121.097 118.700 -0.014 0.000 2.406 485 N HA 0.084 4.817 4.740 -0.010 0.000 0.251 485 N C 1.178 176.687 175.510 -0.002 0.000 1.069 485 N CA -0.275 52.771 53.050 -0.006 0.000 0.947 485 N CB 1.167 39.650 38.487 -0.007 0.000 1.111 485 N HN 0.705 nan 8.380 nan 0.000 0.497 486 T N -0.067 114.489 114.554 0.002 0.000 3.107 486 T HA 0.090 4.434 4.350 -0.010 0.000 0.249 486 T C 0.534 175.237 174.700 0.004 0.000 1.096 486 T CA -0.011 62.091 62.100 0.003 0.000 1.012 486 T CB -0.127 68.743 68.868 0.004 0.000 0.977 486 T HN 0.414 nan 8.240 nan 0.000 0.527 487 N N 2.221 120.924 118.700 0.005 0.000 2.687 487 N HA 0.314 5.048 4.740 -0.010 0.000 0.275 487 N C -3.177 172.338 175.510 0.007 0.000 1.789 487 N CA -1.744 51.309 53.050 0.006 0.000 0.806 487 N CB 1.059 39.551 38.487 0.007 0.000 1.256 487 N HN 0.149 nan 8.380 nan 0.000 0.500 488 P HA 0.217 nan 4.420 nan 0.000 0.276 488 P C -0.876 176.432 177.300 0.012 0.000 1.235 488 P CA 0.042 63.147 63.100 0.009 0.000 0.772 488 P CB 1.127 32.831 31.700 0.006 0.000 0.871 489 Q N 1.563 121.372 119.800 0.016 0.000 2.423 489 Q HA 0.417 4.751 4.340 -0.010 0.000 0.278 489 Q C -0.264 175.753 176.000 0.028 0.000 1.097 489 Q CA -1.231 54.585 55.803 0.020 0.000 0.809 489 Q CB 1.647 30.396 28.738 0.019 0.000 1.391 489 Q HN 0.303 nan 8.270 nan 0.000 0.428 490 L N 0.770 122.013 121.223 0.033 0.000 2.485 490 L HA -0.011 4.323 4.340 -0.010 0.000 0.275 490 L C 1.490 178.393 176.870 0.054 0.000 1.207 490 L CA 0.505 55.373 54.840 0.046 0.000 0.855 490 L CB 0.212 42.301 42.059 0.049 0.000 1.114 490 L HN 0.534 nan 8.230 nan 0.000 0.485 491 V N 0.955 120.912 119.914 0.073 0.000 2.535 491 V HA -0.084 4.030 4.120 -0.010 0.000 0.246 491 V C 0.795 176.954 176.094 0.110 0.000 1.045 491 V CA 0.677 63.031 62.300 0.090 0.000 1.058 491 V CB -0.655 31.227 31.823 0.097 0.000 0.689 491 V HN 1.003 nan 8.190 nan 0.000 0.461 492 N N -0.869 117.903 118.700 0.120 0.000 2.740 492 N HA -0.238 4.496 4.740 -0.010 0.000 0.248 492 N C 0.508 176.075 175.510 0.095 0.000 1.062 492 N CA 1.022 54.134 53.050 0.103 0.000 0.704 492 N CB -1.398 37.121 38.487 0.054 0.000 0.968 492 N HN 0.804 nan 8.380 nan 0.000 0.547 493 W N 0.204 121.439 121.300 -0.108 0.000 2.441 493 W HA 0.047 4.702 4.660 -0.009 0.000 0.302 493 W C 0.105 176.414 176.519 -0.351 0.000 1.191 493 W CA 0.760 57.935 57.345 -0.284 0.000 1.327 493 W CB -0.103 29.082 29.460 -0.458 0.000 1.128 493 W HN 0.049 nan 8.180 nan 0.000 0.522 494 F N 2.100 122.227 119.950 0.295 0.000 2.384 494 F HA 0.183 4.704 4.527 -0.010 0.000 0.338 494 F C 1.177 177.012 175.800 0.059 0.000 1.103 494 F CA -0.260 57.841 58.000 0.167 0.000 1.157 494 F CB 0.658 39.773 39.000 0.191 0.000 1.167 494 F HN -0.407 nan 8.300 nan 0.000 0.529 495 S N 2.319 118.142 115.700 0.205 0.000 2.566 495 S HA 0.116 4.579 4.470 -0.010 0.000 0.280 495 S C 0.253 174.915 174.600 0.103 0.000 1.343 495 S CA -0.462 57.797 58.200 0.099 0.000 1.036 495 S CB 0.448 63.689 63.200 0.068 0.000 0.866 495 S HN 0.454 nan 8.310 nan 0.000 0.526 496 K N 0.000 120.437 120.400 0.062 0.000 2.780 496 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 496 K CA 0.000 56.318 56.287 0.051 0.000 0.838 496 K CB 0.000 32.523 32.500 0.039 0.000 1.064 496 K HN 0.000 nan 8.250 nan 0.000 0.543