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 1c3o_1_F DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PEAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGISLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.007 0.000 1.063 2 I CA 0.000 61.303 61.300 0.006 0.000 1.566 2 I CB 0.000 38.003 38.000 0.005 0.000 1.214 3 K N 5.591 125.997 120.400 0.009 0.000 2.478 3 K HA 0.503 4.823 4.320 0.000 0.000 0.236 3 K C -0.520 176.088 176.600 0.013 0.000 1.021 3 K CA -0.465 55.828 56.287 0.009 0.000 1.010 3 K CB 1.494 33.998 32.500 0.007 0.000 1.331 3 K HN 0.532 nan 8.250 nan 0.000 0.470 4 S N 1.387 117.097 115.700 0.018 0.000 2.585 4 S HA 0.563 5.033 4.470 0.000 0.000 0.273 4 S C -0.202 174.412 174.600 0.023 0.000 1.339 4 S CA -0.645 57.572 58.200 0.028 0.000 1.028 4 S CB 1.294 64.517 63.200 0.038 0.000 0.906 4 S HN 0.660 nan 8.310 nan 0.000 0.528 5 A N 1.239 124.076 122.820 0.030 0.000 2.594 5 A HA 0.796 5.116 4.320 0.000 0.000 0.295 5 A C -1.645 175.945 177.584 0.010 0.000 1.071 5 A CA -0.707 51.338 52.037 0.013 0.000 0.685 5 A CB 1.356 20.355 19.000 -0.001 0.000 1.285 5 A HN 0.827 nan 8.150 nan 0.000 0.405 6 L N 1.007 122.217 121.223 -0.022 0.000 2.513 6 L HA 0.845 5.185 4.340 0.000 0.000 0.261 6 L C -2.055 174.772 176.870 -0.072 0.000 0.945 6 L CA -0.464 54.327 54.840 -0.082 0.000 0.848 6 L CB 1.961 43.966 42.059 -0.089 0.000 1.334 6 L HN 0.949 nan 8.230 nan 0.000 0.407 7 L N 5.556 126.742 121.223 -0.061 0.000 2.313 7 L HA 0.895 5.235 4.340 0.000 0.000 0.283 7 L C -1.461 175.446 176.870 0.062 0.000 1.013 7 L CA -0.289 54.550 54.840 -0.002 0.000 0.816 7 L CB 1.913 43.960 42.059 -0.020 0.000 1.236 7 L HN 0.475 nan 8.230 nan 0.000 0.419 8 V N 6.015 125.950 119.914 0.035 0.000 2.588 8 V HA 0.486 4.606 4.120 0.000 0.000 0.304 8 V C 0.015 176.148 176.094 0.064 0.000 1.042 8 V CA -0.610 61.722 62.300 0.052 0.000 0.877 8 V CB 1.615 33.443 31.823 0.009 0.000 0.996 8 V HN 0.692 nan 8.190 nan 0.000 0.425 9 L N 2.299 123.583 121.223 0.102 0.000 2.375 9 L HA 0.488 4.828 4.340 0.000 0.000 0.268 9 L C 1.606 178.514 176.870 0.063 0.000 1.058 9 L CA -0.476 54.414 54.840 0.085 0.000 0.803 9 L CB 1.177 43.312 42.059 0.127 0.000 1.212 9 L HN 0.668 nan 8.230 nan 0.000 0.451 10 E N 0.887 121.123 120.200 0.061 0.000 2.136 10 E HA -0.298 4.052 4.350 0.000 0.000 0.202 10 E C 1.183 177.813 176.600 0.050 0.000 1.019 10 E CA 2.089 58.525 56.400 0.060 0.000 0.819 10 E CB 0.043 29.784 29.700 0.068 0.000 0.739 10 E HN 0.809 nan 8.360 nan 0.000 0.458 11 D N -1.322 119.109 120.400 0.051 0.000 2.350 11 D HA -0.075 4.565 4.640 0.000 0.000 0.216 11 D C 1.330 177.647 176.300 0.029 0.000 0.968 11 D CA 1.206 55.230 54.000 0.040 0.000 0.894 11 D CB 0.089 40.915 40.800 0.043 0.000 0.909 11 D HN 0.310 nan 8.370 nan 0.000 0.520 12 G N -1.035 107.783 108.800 0.031 0.000 2.213 12 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 12 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 12 G C 0.423 175.321 174.900 -0.002 0.000 0.992 12 G CA 0.165 45.274 45.100 0.015 0.000 0.632 12 G HN 0.469 nan 8.290 nan 0.000 0.511 13 T N 2.147 116.703 114.554 0.003 0.000 2.867 13 T HA 0.425 4.776 4.350 0.000 0.000 0.297 13 T C 0.298 174.945 174.700 -0.088 0.000 0.989 13 T CA 0.648 62.710 62.100 -0.063 0.000 1.159 13 T CB 1.036 69.899 68.868 -0.009 0.000 0.928 13 T HN 0.470 nan 8.240 nan 0.000 0.538 14 Q N 1.714 121.348 119.800 -0.277 0.000 2.309 14 Q HA 0.541 4.881 4.340 0.000 0.000 0.264 14 Q C -1.167 174.471 176.000 -0.604 0.000 1.008 14 Q CA -0.539 55.088 55.803 -0.293 0.000 0.853 14 Q CB 1.678 30.319 28.738 -0.163 0.000 1.314 14 Q HN 0.603 nan 8.270 nan 0.000 0.448 15 F N 1.595 121.383 119.950 -0.269 0.000 2.496 15 F HA 0.304 4.831 4.527 0.000 0.000 0.341 15 F C -0.071 175.531 175.800 -0.329 0.000 1.134 15 F CA -0.847 57.037 58.000 -0.194 0.000 0.968 15 F CB 1.215 40.144 39.000 -0.119 0.000 1.205 15 F HN 0.409 nan 8.300 nan 0.000 0.436 16 H N 2.397 121.514 119.070 0.078 0.000 2.604 16 H HA 0.638 5.194 4.556 0.000 0.000 0.306 16 H C 0.262 175.615 175.328 0.042 0.000 1.075 16 H CA -0.163 55.911 56.048 0.042 0.000 1.357 16 H CB 1.601 31.363 29.762 0.001 0.000 1.426 16 H HN 0.891 nan 8.280 nan 0.000 0.470 17 G N 2.210 111.072 108.800 0.104 0.000 2.933 17 G HA2 0.332 4.292 3.960 0.000 0.000 0.203 17 G HA3 0.332 4.292 3.960 0.000 0.000 0.203 17 G C -0.962 173.961 174.900 0.039 0.000 1.170 17 G CA -0.817 44.320 45.100 0.062 0.000 0.880 17 G HN 0.533 nan 8.290 nan 0.000 0.573 18 R N -0.385 120.124 120.500 0.016 0.000 2.670 18 R HA 0.718 5.058 4.340 0.000 0.000 0.289 18 R C -0.489 175.811 176.300 -0.001 0.000 0.965 18 R CA -0.365 55.740 56.100 0.009 0.000 0.899 18 R CB 1.830 32.133 30.300 0.005 0.000 1.173 18 R HN 0.745 nan 8.270 nan 0.000 0.456 19 A N 4.525 127.346 122.820 0.002 0.000 2.409 19 A HA 0.328 4.648 4.320 0.000 0.000 0.262 19 A C 0.817 178.399 177.584 -0.003 0.000 1.113 19 A CA -0.588 51.447 52.037 -0.003 0.000 0.790 19 A CB -0.208 18.792 19.000 0.001 0.000 1.046 19 A HN 0.893 nan 8.150 nan 0.000 0.496 20 I N -0.004 120.562 120.570 -0.007 0.000 4.439 20 I HA 0.446 4.616 4.170 0.000 0.000 0.331 20 I C 0.753 176.874 176.117 0.006 0.000 1.345 20 I CA 0.175 61.474 61.300 -0.003 0.000 1.193 20 I CB 0.291 38.283 38.000 -0.013 0.000 1.221 20 I HN 0.545 nan 8.210 nan 0.000 0.429 21 G N 1.180 109.982 108.800 0.002 0.000 3.234 21 G HA2 0.761 4.721 3.960 0.000 0.000 0.159 21 G HA3 0.761 4.721 3.960 0.000 0.000 0.159 21 G C -0.460 174.442 174.900 0.003 0.000 1.175 21 G CA -0.191 44.914 45.100 0.008 0.000 0.900 21 G HN 0.298 nan 8.290 nan 0.000 0.621 22 A N -0.832 121.987 122.820 -0.002 0.000 2.366 22 A HA 0.584 4.904 4.320 0.000 0.000 0.249 22 A C 0.512 178.092 177.584 -0.006 0.000 1.084 22 A CA 0.203 52.236 52.037 -0.006 0.000 0.794 22 A CB -0.090 18.903 19.000 -0.011 0.000 1.034 22 A HN 0.503 nan 8.150 nan 0.000 0.491 23 T N 0.480 115.030 114.554 -0.006 0.000 2.909 23 T HA 0.622 4.972 4.350 0.000 0.000 0.289 23 T C 0.698 175.394 174.700 -0.006 0.000 1.005 23 T CA 0.881 62.978 62.100 -0.004 0.000 1.084 23 T CB 1.079 69.946 68.868 -0.002 0.000 0.975 23 T HN 1.888 nan 8.240 nan 0.000 0.509 24 G N 1.515 110.311 108.800 -0.005 0.000 2.260 24 G HA2 0.338 4.298 3.960 0.000 0.000 0.250 24 G HA3 0.338 4.298 3.960 0.000 0.000 0.250 24 G C -0.767 174.127 174.900 -0.009 0.000 1.340 24 G CA -0.147 44.949 45.100 -0.006 0.000 1.056 24 G HN 1.194 nan 8.290 nan 0.000 0.471 25 S N -0.831 114.863 115.700 -0.011 0.000 2.569 25 S HA 0.995 5.465 4.470 0.000 0.000 0.280 25 S C -0.398 174.187 174.600 -0.024 0.000 1.111 25 S CA 0.691 58.881 58.200 -0.016 0.000 0.887 25 S CB 1.818 65.012 63.200 -0.009 0.000 1.095 25 S HN 2.527 nan 8.310 nan 0.000 0.476 26 A N 1.608 124.405 122.820 -0.039 0.000 2.486 26 A HA 0.818 5.138 4.320 0.000 0.000 0.300 26 A C -1.333 176.195 177.584 -0.093 0.000 1.048 26 A CA -0.708 51.293 52.037 -0.059 0.000 0.696 26 A CB 1.734 20.698 19.000 -0.061 0.000 1.278 26 A HN 1.254 nan 8.150 nan 0.000 0.405 27 V N 0.911 120.743 119.914 -0.138 0.000 2.760 27 V HA 0.932 5.052 4.120 0.000 0.000 0.309 27 V C 0.467 176.238 176.094 -0.538 0.000 1.077 27 V CA 0.387 62.534 62.300 -0.255 0.000 0.910 27 V CB 1.596 33.322 31.823 -0.162 0.000 1.008 27 V HN 1.959 nan 8.190 nan 0.000 0.424 28 G N 2.780 111.125 108.800 -0.758 0.000 2.321 28 G HA2 0.402 4.362 3.960 0.000 0.000 0.296 28 G HA3 0.402 4.362 3.960 0.000 0.000 0.296 28 G C -1.551 173.003 174.900 -0.576 0.000 1.287 28 G CA -0.665 43.793 45.100 -1.070 0.000 0.846 28 G HN 0.727 nan 8.290 nan 0.000 0.508 29 E N -0.405 119.642 120.200 -0.254 0.000 2.338 29 E HA 0.470 4.820 4.350 0.000 0.000 0.272 29 E C -0.104 176.467 176.600 -0.049 0.000 1.029 29 E CA -0.471 55.918 56.400 -0.018 0.000 0.872 29 E CB 1.170 30.941 29.700 0.118 0.000 1.015 29 E HN 0.316 nan 8.360 nan 0.000 0.417 30 V N 5.378 125.269 119.914 -0.037 0.000 2.546 30 V HA 0.320 4.440 4.120 0.000 0.000 0.284 30 V C 0.258 176.327 176.094 -0.041 0.000 1.050 30 V CA -0.380 61.886 62.300 -0.056 0.000 0.981 30 V CB 0.885 32.670 31.823 -0.063 0.000 0.990 30 V HN 0.566 nan 8.190 nan 0.000 0.474 31 V N 2.281 122.143 119.914 -0.087 0.000 3.130 31 V HA 0.833 4.953 4.120 0.000 0.000 0.310 31 V C -0.958 175.084 176.094 -0.086 0.000 1.158 31 V CA -1.051 61.148 62.300 -0.167 0.000 1.029 31 V CB 2.111 33.646 31.823 -0.480 0.000 1.057 31 V HN 0.786 nan 8.190 nan 0.000 0.436 32 F N 0.825 120.697 119.950 -0.131 0.000 2.532 32 F HA 0.815 5.342 4.527 0.000 0.000 0.321 32 F C -0.771 175.047 175.800 0.030 0.000 1.089 32 F CA -0.936 57.022 58.000 -0.069 0.000 0.926 32 F CB 1.825 40.782 39.000 -0.072 0.000 1.168 32 F HN 0.696 nan 8.300 nan 0.000 0.459 33 N N 1.961 120.793 118.700 0.219 0.000 2.410 33 N HA 0.153 4.893 4.740 0.000 0.000 0.287 33 N C 0.136 175.805 175.510 0.265 0.000 1.044 33 N CA -0.044 53.137 53.050 0.219 0.000 0.881 33 N CB 2.158 40.728 38.487 0.139 0.000 1.405 33 N HN 0.941 nan 8.380 nan 0.000 0.490 34 T N -0.664 114.073 114.554 0.305 0.000 3.148 34 T HA 0.102 4.452 4.350 0.000 0.000 0.253 34 T C 0.313 175.137 174.700 0.206 0.000 1.134 34 T CA -0.055 62.205 62.100 0.267 0.000 1.051 34 T CB -0.299 68.743 68.868 0.291 0.000 0.959 34 T HN 0.267 nan 8.240 nan 0.000 0.525 35 S N 2.309 118.122 115.700 0.187 0.000 2.509 35 S HA 0.220 4.690 4.470 0.000 0.000 0.287 35 S C 1.191 175.873 174.600 0.137 0.000 1.248 35 S CA -0.298 57.989 58.200 0.146 0.000 1.089 35 S CB 0.225 63.505 63.200 0.133 0.000 0.900 35 S HN 0.476 nan 8.310 nan 0.000 0.496 36 M N 2.117 121.757 119.600 0.067 0.000 2.562 36 M HA -0.006 4.474 4.480 0.000 0.000 0.257 36 M C 0.930 177.214 176.300 -0.026 0.000 1.099 36 M CA 0.469 55.743 55.300 -0.044 0.000 1.099 36 M CB -0.548 31.884 32.600 -0.280 0.000 1.427 36 M HN 0.683 nan 8.290 nan 0.000 0.489 37 T N -3.585 110.988 114.554 0.031 0.000 2.883 37 T HA 0.687 5.037 4.350 0.000 0.000 0.296 37 T C 0.582 175.297 174.700 0.026 0.000 1.117 37 T CA -0.098 62.024 62.100 0.037 0.000 1.006 37 T CB 2.130 70.984 68.868 -0.024 0.000 1.191 37 T HN 0.305 nan 8.240 nan 0.000 0.508 38 G N 0.561 109.316 108.800 -0.075 0.000 2.144 38 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 38 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 38 G C 0.507 175.333 174.900 -0.124 0.000 0.988 38 G CA 0.744 45.766 45.100 -0.130 0.000 0.659 38 G HN 1.414 nan 8.290 nan 0.000 0.522 39 Y N -0.710 119.580 120.300 -0.017 0.000 2.102 39 Y HA -0.236 4.314 4.550 0.000 0.000 0.280 39 Y C 2.477 178.350 175.900 -0.045 0.000 1.178 39 Y CA 2.313 60.397 58.100 -0.027 0.000 1.146 39 Y CB -0.763 37.689 38.460 -0.014 0.000 0.968 39 Y HN 0.444 nan 8.280 nan 0.000 0.504 40 Q N 0.515 120.118 119.800 -0.330 0.000 2.079 40 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 40 Q C 1.903 177.851 176.000 -0.088 0.000 0.974 40 Q CA 1.993 57.686 55.803 -0.184 0.000 0.840 40 Q CB -0.059 28.456 28.738 -0.370 0.000 0.898 40 Q HN 0.704 nan 8.270 nan 0.000 0.430 41 E N 0.302 120.430 120.200 -0.121 0.000 2.153 41 E HA -0.153 4.198 4.350 0.000 0.000 0.194 41 E C 1.819 178.445 176.600 0.043 0.000 0.988 41 E CA 1.167 57.541 56.400 -0.043 0.000 0.811 41 E CB -0.018 29.640 29.700 -0.069 0.000 0.746 41 E HN 0.410 nan 8.360 nan 0.000 0.466 42 I N 0.319 120.916 120.570 0.045 0.000 2.202 42 I HA -0.256 3.914 4.170 0.000 0.000 0.242 42 I C 1.993 178.167 176.117 0.095 0.000 1.091 42 I CA 0.961 62.326 61.300 0.109 0.000 1.368 42 I CB -0.104 37.912 38.000 0.027 0.000 1.058 42 I HN 0.105 nan 8.210 nan 0.000 0.410 43 L N 0.140 121.389 121.223 0.044 0.000 2.191 43 L HA -0.173 4.167 4.340 0.000 0.000 0.212 43 L C 2.268 179.223 176.870 0.141 0.000 1.103 43 L CA 1.663 56.537 54.840 0.057 0.000 0.769 43 L CB -0.856 41.251 42.059 0.081 0.000 0.908 43 L HN 0.415 nan 8.230 nan 0.000 0.438 44 T N -4.687 109.956 114.554 0.149 0.000 3.144 44 T HA 0.023 4.373 4.350 0.000 0.000 0.249 44 T C 0.472 175.315 174.700 0.239 0.000 1.089 44 T CA -0.427 61.789 62.100 0.193 0.000 0.989 44 T CB -0.303 68.648 68.868 0.137 0.000 0.992 44 T HN 0.029 nan 8.240 nan 0.000 0.540 45 D N 2.656 123.201 120.400 0.241 0.000 2.348 45 D HA 0.189 4.829 4.640 0.000 0.000 0.253 45 D C -1.694 174.688 176.300 0.137 0.000 1.161 45 D CA -2.498 51.609 54.000 0.180 0.000 0.876 45 D CB 1.824 42.770 40.800 0.243 0.000 1.160 45 D HN 0.001 nan 8.370 nan 0.000 0.459 46 P HA -0.021 nan 4.420 nan 0.000 0.225 46 P C 1.063 178.295 177.300 -0.113 0.000 1.156 46 P CA 0.524 63.376 63.100 -0.414 0.000 0.787 46 P CB 0.246 31.578 31.700 -0.613 0.000 0.802 47 S N -1.388 114.252 115.700 -0.099 0.000 2.442 47 S HA -0.148 4.322 4.470 0.000 0.000 0.236 47 S C 1.024 175.551 174.600 -0.122 0.000 1.007 47 S CA 1.023 59.147 58.200 -0.127 0.000 0.965 47 S CB -1.075 61.999 63.200 -0.209 0.000 0.773 47 S HN 0.243 nan 8.310 nan 0.000 0.504 48 Y N 1.740 122.089 120.300 0.081 0.000 2.462 48 Y HA 0.328 4.878 4.550 0.000 0.000 0.293 48 Y C 1.232 177.196 175.900 0.107 0.000 1.195 48 Y CA -0.739 57.414 58.100 0.088 0.000 1.276 48 Y CB -0.436 38.066 38.460 0.070 0.000 1.082 48 Y HN 0.053 nan 8.280 nan 0.000 0.514 49 S N 1.445 117.279 115.700 0.223 0.000 2.525 49 S HA 0.085 4.555 4.470 0.000 0.000 0.285 49 S C 0.816 175.526 174.600 0.184 0.000 1.283 49 S CA -0.166 58.165 58.200 0.218 0.000 1.072 49 S CB 0.002 63.326 63.200 0.208 0.000 0.867 49 S HN 0.625 nan 8.310 nan 0.000 0.492 50 R N 1.266 121.857 120.500 0.151 0.000 3.872 50 R HA -0.148 4.192 4.340 0.000 0.000 0.341 50 R C -0.508 175.815 176.300 0.039 0.000 1.172 50 R CA 0.803 56.969 56.100 0.110 0.000 0.901 50 R CB -2.223 28.224 30.300 0.244 0.000 1.422 50 R HN 0.739 nan 8.270 nan 0.000 0.523 51 Q N 0.274 120.115 119.800 0.067 0.000 2.365 51 Q HA 0.604 4.944 4.340 0.000 0.000 0.269 51 Q C -0.414 175.575 176.000 -0.019 0.000 1.061 51 Q CA -0.862 54.965 55.803 0.040 0.000 0.816 51 Q CB 2.218 31.050 28.738 0.156 0.000 1.325 51 Q HN 0.121 nan 8.270 nan 0.000 0.446 52 I N 2.224 122.749 120.570 -0.075 0.000 2.304 52 I HA 0.224 4.394 4.170 0.000 0.000 0.291 52 I C -0.687 175.359 176.117 -0.118 0.000 1.018 52 I CA -0.673 60.566 61.300 -0.101 0.000 1.260 52 I CB 1.326 39.253 38.000 -0.123 0.000 1.390 52 I HN 0.247 nan 8.210 nan 0.000 0.475 53 V N 5.779 125.604 119.914 -0.149 0.000 2.383 53 V HA 0.316 4.436 4.120 0.000 0.000 0.275 53 V C 0.223 176.222 176.094 -0.159 0.000 1.036 53 V CA -0.400 61.776 62.300 -0.205 0.000 0.889 53 V CB 1.271 32.873 31.823 -0.368 0.000 0.985 53 V HN 0.694 nan 8.190 nan 0.000 0.459 54 T N 6.705 121.183 114.554 -0.126 0.000 2.794 54 T HA 0.663 5.013 4.350 0.000 0.000 0.280 54 T C -0.330 174.346 174.700 -0.040 0.000 0.987 54 T CA -0.377 61.665 62.100 -0.096 0.000 0.993 54 T CB 1.143 69.956 68.868 -0.092 0.000 0.939 54 T HN 0.344 nan 8.240 nan 0.000 0.449 55 L N 2.874 124.070 121.223 -0.045 0.000 2.307 55 L HA 0.351 4.691 4.340 0.000 0.000 0.284 55 L C 1.939 178.814 176.870 0.007 0.000 1.023 55 L CA -0.768 54.078 54.840 0.011 0.000 0.810 55 L CB 1.741 43.806 42.059 0.010 0.000 1.231 55 L HN 0.874 nan 8.230 nan 0.000 0.423 56 T N -0.460 114.137 114.554 0.072 0.000 2.857 56 T HA -0.171 4.179 4.350 0.000 0.000 0.266 56 T C 0.686 175.401 174.700 0.025 0.000 1.048 56 T CA 0.601 62.719 62.100 0.030 0.000 1.139 56 T CB -0.268 68.640 68.868 0.067 0.000 0.874 56 T HN 0.333 nan 8.240 nan 0.000 0.455 57 Y N 5.380 125.681 120.300 0.001 0.000 2.650 57 Y HA 0.219 4.769 4.550 0.000 0.000 0.331 57 Y C -1.458 174.410 175.900 -0.054 0.000 1.165 57 Y CA -2.910 55.188 58.100 -0.004 0.000 1.473 57 Y CB 0.750 39.234 38.460 0.040 0.000 1.224 57 Y HN 0.005 nan 8.280 nan 0.000 0.533 58 P HA -0.202 nan 4.420 nan 0.000 0.215 58 P C -0.321 176.531 177.300 -0.747 0.000 1.157 58 P CA 1.682 64.327 63.100 -0.760 0.000 0.874 58 P CB 0.111 31.384 31.700 -0.712 0.000 0.790 59 H N 0.073 118.749 119.070 -0.657 0.000 2.690 59 H HA 0.269 4.826 4.556 0.000 0.000 0.289 59 H C 0.100 175.351 175.328 -0.128 0.000 1.089 59 H CA -0.425 55.465 56.048 -0.264 0.000 1.299 59 H CB 0.534 30.236 29.762 -0.101 0.000 1.405 59 H HN 0.049 nan 8.280 nan 0.000 0.463 60 I N 1.716 122.217 120.570 -0.114 0.000 2.362 60 I HA 0.223 4.393 4.170 0.000 0.000 0.289 60 I C 1.183 176.966 176.117 -0.556 0.000 0.994 60 I CA -0.024 61.072 61.300 -0.340 0.000 1.158 60 I CB 1.348 39.159 38.000 -0.314 0.000 1.315 60 I HN 0.934 nan 8.210 nan 0.000 0.451 61 G N 5.160 113.394 108.800 -0.943 0.000 2.183 61 G HA2 -0.228 3.732 3.960 0.000 0.000 0.168 61 G HA3 -0.228 3.732 3.960 0.000 0.000 0.168 61 G C 0.783 175.666 174.900 -0.028 0.000 1.008 61 G CA -0.280 44.511 45.100 -0.516 0.000 0.677 61 G HN 0.482 nan 8.290 nan 0.000 0.498 62 N N 0.341 119.076 118.700 0.059 0.000 2.149 62 N HA -0.090 4.651 4.740 0.000 0.000 0.188 62 N C 2.260 177.845 175.510 0.124 0.000 1.019 62 N CA 2.112 55.224 53.050 0.104 0.000 0.857 62 N CB -0.176 38.390 38.487 0.131 0.000 0.997 62 N HN 1.122 nan 8.380 nan 0.000 0.426 63 V N -3.068 116.970 119.914 0.206 0.000 3.177 63 V HA 0.544 4.664 4.120 0.000 0.000 0.342 63 V C 1.160 177.296 176.094 0.070 0.000 1.379 63 V CA 0.022 62.380 62.300 0.098 0.000 1.191 63 V CB -0.379 31.462 31.823 0.029 0.000 1.167 63 V HN 0.294 nan 8.190 nan 0.000 0.471 64 G N 1.819 110.702 108.800 0.137 0.000 2.614 64 G HA2 -0.206 3.754 3.960 0.000 0.000 0.303 64 G HA3 -0.206 3.754 3.960 0.000 0.000 0.303 64 G C 0.244 175.147 174.900 0.005 0.000 1.270 64 G CA 1.318 46.463 45.100 0.076 0.000 0.988 64 G HN 1.921 nan 8.290 nan 0.000 0.551 65 T N -2.342 112.140 114.554 -0.121 0.000 2.843 65 T HA 0.667 5.017 4.350 0.000 0.000 0.302 65 T C -0.762 173.803 174.700 -0.224 0.000 1.232 65 T CA 0.133 62.062 62.100 -0.284 0.000 1.009 65 T CB 2.137 70.653 68.868 -0.587 0.000 1.254 65 T HN 2.278 nan 8.240 nan 0.000 0.504 66 N N -1.029 117.530 118.700 -0.235 0.000 2.598 66 N HA 0.385 5.125 4.740 0.000 0.000 0.263 66 N C -0.372 175.091 175.510 -0.079 0.000 1.254 66 N CA -0.781 52.194 53.050 -0.125 0.000 0.863 66 N CB 1.104 39.518 38.487 -0.123 0.000 1.586 66 N HN 0.353 nan 8.380 nan 0.000 0.491 67 D N 0.767 121.172 120.400 0.008 0.000 2.116 67 D HA -0.174 4.466 4.640 0.000 0.000 0.193 67 D C 1.881 178.204 176.300 0.037 0.000 0.998 67 D CA 2.295 56.331 54.000 0.059 0.000 0.836 67 D CB -0.635 40.219 40.800 0.090 0.000 0.951 67 D HN 0.728 nan 8.370 nan 0.000 0.449 68 A N 0.695 123.526 122.820 0.020 0.000 2.032 68 A HA -0.182 4.138 4.320 0.000 0.000 0.221 68 A C 1.271 178.792 177.584 -0.106 0.000 1.165 68 A CA 1.558 53.596 52.037 0.002 0.000 0.645 68 A CB -0.243 18.765 19.000 0.014 0.000 0.807 68 A HN 0.047 nan 8.150 nan 0.000 0.453 69 D N 0.347 120.658 120.400 -0.149 0.000 2.336 69 D HA 0.131 4.771 4.640 0.000 0.000 0.228 69 D C -0.233 176.001 176.300 -0.110 0.000 1.120 69 D CA 0.128 54.011 54.000 -0.195 0.000 0.839 69 D CB 0.058 40.688 40.800 -0.282 0.000 0.932 69 D HN 0.582 nan 8.370 nan 0.000 0.509 70 E N 0.797 120.983 120.200 -0.023 0.000 2.146 70 E HA 0.107 4.457 4.350 0.000 0.000 0.282 70 E C 0.630 177.268 176.600 0.062 0.000 0.989 70 E CA -0.278 56.149 56.400 0.046 0.000 0.799 70 E CB 1.457 31.225 29.700 0.113 0.000 1.088 70 E HN -0.098 nan 8.360 nan 0.000 0.397 71 E N 1.050 121.288 120.200 0.063 0.000 2.489 71 E HA 0.005 4.355 4.350 0.000 0.000 0.193 71 E C 0.216 176.864 176.600 0.079 0.000 1.057 71 E CA 0.251 56.684 56.400 0.056 0.000 0.866 71 E CB 0.385 30.111 29.700 0.043 0.000 0.916 71 E HN 0.482 nan 8.360 nan 0.000 0.500 72 S N -2.085 113.694 115.700 0.133 0.000 2.636 72 S HA 0.188 4.658 4.470 0.000 0.000 0.268 72 S C 0.858 175.584 174.600 0.210 0.000 1.159 72 S CA -0.034 58.271 58.200 0.176 0.000 0.815 72 S CB 1.028 64.351 63.200 0.205 0.000 1.130 72 S HN -0.082 nan 8.310 nan 0.000 0.471 73 S N 0.341 116.177 115.700 0.227 0.000 2.442 73 S HA 0.015 4.485 4.470 0.000 0.000 0.236 73 S C 0.781 175.501 174.600 0.200 0.000 1.007 73 S CA 1.131 59.450 58.200 0.198 0.000 0.965 73 S CB -0.958 62.340 63.200 0.163 0.000 0.773 73 S HN 1.039 nan 8.310 nan 0.000 0.504 74 Q N -1.021 118.893 119.800 0.189 0.000 2.693 74 Q HA 0.628 4.968 4.340 0.000 0.000 0.306 74 Q C -1.681 174.303 176.000 -0.027 0.000 0.969 74 Q CA -1.139 54.719 55.803 0.092 0.000 0.757 74 Q CB 1.459 30.183 28.738 -0.023 0.000 1.494 74 Q HN -0.033 nan 8.270 nan 0.000 0.459 75 V N 2.434 122.257 119.914 -0.152 0.000 2.389 75 V HA 0.091 4.211 4.120 0.000 0.000 0.264 75 V C 0.695 176.709 176.094 -0.133 0.000 1.049 75 V CA -0.095 62.131 62.300 -0.123 0.000 0.932 75 V CB 0.254 31.945 31.823 -0.221 0.000 1.011 75 V HN 0.730 nan 8.190 nan 0.000 0.475 76 H N 3.141 122.255 119.070 0.074 0.000 2.525 76 H HA 0.228 4.784 4.556 0.000 0.000 0.275 76 H C 1.421 176.810 175.328 0.101 0.000 0.984 76 H CA 0.652 56.759 56.048 0.098 0.000 1.264 76 H CB 0.522 30.357 29.762 0.122 0.000 1.432 76 H HN 0.688 nan 8.280 nan 0.000 0.549 77 A N 1.526 124.452 122.820 0.178 0.000 2.540 77 A HA -0.064 4.256 4.320 0.000 0.000 0.239 77 A C 1.537 179.148 177.584 0.045 0.000 1.061 77 A CA -0.003 52.094 52.037 0.101 0.000 0.758 77 A CB 0.512 19.505 19.000 -0.011 0.000 0.991 77 A HN 0.254 nan 8.150 nan 0.000 0.502 78 Q N 1.282 121.099 119.800 0.028 0.000 2.187 78 Q HA 0.219 4.559 4.340 0.000 0.000 0.199 78 Q C 0.702 176.680 176.000 -0.037 0.000 0.957 78 Q CA 1.760 57.557 55.803 -0.009 0.000 0.857 78 Q CB -0.016 28.698 28.738 -0.040 0.000 0.929 78 Q HN 1.082 nan 8.270 nan 0.000 0.453 79 G N -0.860 107.909 108.800 -0.051 0.000 2.660 79 G HA2 0.507 4.467 3.960 0.000 0.000 0.290 79 G HA3 0.507 4.467 3.960 0.000 0.000 0.290 79 G C -2.317 172.537 174.900 -0.077 0.000 1.432 79 G CA -0.483 44.579 45.100 -0.062 0.000 0.807 79 G HN 0.146 nan 8.290 nan 0.000 0.485 80 L N 0.331 121.510 121.223 -0.074 0.000 2.436 80 L HA 0.826 5.166 4.340 0.000 0.000 0.268 80 L C -1.200 175.614 176.870 -0.094 0.000 0.974 80 L CA -0.786 54.003 54.840 -0.085 0.000 0.826 80 L CB 2.275 44.298 42.059 -0.060 0.000 1.291 80 L HN 0.429 nan 8.230 nan 0.000 0.406 81 V N 6.503 126.348 119.914 -0.114 0.000 2.444 81 V HA 0.626 4.746 4.120 0.000 0.000 0.294 81 V C -0.042 175.975 176.094 -0.129 0.000 1.022 81 V CA -0.342 61.880 62.300 -0.130 0.000 0.850 81 V CB 1.324 33.045 31.823 -0.171 0.000 0.992 81 V HN 0.803 nan 8.190 nan 0.000 0.426 82 I N 1.740 122.236 120.570 -0.124 0.000 3.174 82 I HA 0.728 4.898 4.170 0.000 0.000 0.313 82 I C 0.642 176.677 176.117 -0.138 0.000 1.155 82 I CA -1.021 60.198 61.300 -0.134 0.000 0.977 82 I CB 2.371 40.287 38.000 -0.139 0.000 1.248 82 I HN 0.400 nan 8.210 nan 0.000 0.453 83 R N 1.321 121.718 120.500 -0.172 0.000 2.066 83 R HA 0.240 4.580 4.340 0.000 0.000 0.224 83 R C -0.124 176.070 176.300 -0.177 0.000 1.122 83 R CA 1.535 57.528 56.100 -0.179 0.000 0.974 83 R CB 0.028 30.185 30.300 -0.237 0.000 0.871 83 R HN 0.876 nan 8.270 nan 0.000 0.435 84 D N -0.455 119.813 120.400 -0.220 0.000 2.990 84 D HA 0.132 4.772 4.640 0.000 0.000 0.227 84 D C -1.652 174.597 176.300 -0.085 0.000 1.249 84 D CA -0.666 53.239 54.000 -0.158 0.000 0.891 84 D CB 1.580 42.237 40.800 -0.238 0.000 1.647 84 D HN 0.053 nan 8.370 nan 0.000 0.530 85 L N 5.667 126.870 121.223 -0.034 0.000 2.264 85 L HA 0.428 4.769 4.340 0.000 0.000 0.287 85 L C -2.157 174.726 176.870 0.023 0.000 1.039 85 L CA -1.363 53.462 54.840 -0.025 0.000 0.829 85 L CB 1.005 43.045 42.059 -0.032 0.000 1.211 85 L HN 0.222 nan 8.230 nan 0.000 0.427 86 P HA -0.069 nan 4.420 nan 0.000 0.269 86 P C 0.783 178.087 177.300 0.007 0.000 1.217 86 P CA -0.376 62.740 63.100 0.027 0.000 0.783 86 P CB 0.816 32.508 31.700 -0.013 0.000 0.898 87 L N 0.887 122.111 121.223 0.001 0.000 2.083 87 L HA -0.018 4.322 4.340 0.000 0.000 0.209 87 L C 1.397 178.270 176.870 0.005 0.000 1.083 87 L CA 1.602 56.444 54.840 0.003 0.000 0.752 87 L CB -1.058 41.001 42.059 0.000 0.000 0.899 87 L HN 0.509 nan 8.230 nan 0.000 0.433 88 I N -5.497 115.074 120.570 0.003 0.000 3.191 88 I HA 0.722 4.893 4.170 0.000 0.000 0.313 88 I C -0.659 175.466 176.117 0.014 0.000 1.193 88 I CA -1.210 60.096 61.300 0.011 0.000 0.968 88 I CB 1.921 39.929 38.000 0.012 0.000 1.262 88 I HN -0.257 nan 8.210 nan 0.000 0.456 89 A N 1.572 124.406 122.820 0.024 0.000 2.305 89 A HA 0.739 5.059 4.320 0.000 0.000 0.322 89 A C -0.250 177.354 177.584 0.033 0.000 1.187 89 A CA -0.473 51.583 52.037 0.033 0.000 0.825 89 A CB 1.167 20.188 19.000 0.035 0.000 1.164 89 A HN 0.703 nan 8.150 nan 0.000 0.498 90 S N 2.602 118.326 115.700 0.039 0.000 2.279 90 S HA 0.450 4.920 4.470 0.000 0.000 0.176 90 S C -1.042 173.594 174.600 0.059 0.000 1.554 90 S CA -0.666 57.561 58.200 0.046 0.000 1.242 90 S CB -0.447 62.777 63.200 0.040 0.000 1.163 90 S HN 0.844 nan 8.310 nan 0.000 0.449 91 N N 2.680 121.413 118.700 0.055 0.000 2.521 91 N HA 0.109 4.849 4.740 0.000 0.000 0.269 91 N C 0.605 176.139 175.510 0.040 0.000 1.079 91 N CA -0.560 52.526 53.050 0.061 0.000 0.980 91 N CB 0.809 39.282 38.487 -0.024 0.000 1.667 91 N HN 0.393 nan 8.380 nan 0.000 0.498 92 F N 3.357 123.330 119.950 0.038 0.000 2.192 92 F HA -0.029 4.498 4.527 0.000 0.000 0.301 92 F C 1.655 177.484 175.800 0.049 0.000 1.079 92 F CA 0.931 58.956 58.000 0.042 0.000 1.303 92 F CB -0.100 38.927 39.000 0.046 0.000 1.024 92 F HN 0.379 nan 8.300 nan 0.000 0.494 93 R N 0.641 120.587 120.500 -0.924 0.000 2.236 93 R HA -0.030 4.310 4.340 0.000 0.000 0.208 93 R C 0.404 176.539 176.300 -0.275 0.000 1.036 93 R CA 0.428 56.121 56.100 -0.678 0.000 1.001 93 R CB -0.766 29.054 30.300 -0.800 0.000 0.896 93 R HN 0.316 nan 8.270 nan 0.000 0.464 94 N N 1.213 119.801 118.700 -0.186 0.000 2.458 94 N HA -0.076 4.664 4.740 0.000 0.000 0.258 94 N C 0.730 176.211 175.510 -0.048 0.000 1.219 94 N CA 0.671 53.662 53.050 -0.098 0.000 0.902 94 N CB 1.039 39.499 38.487 -0.044 0.000 1.076 94 N HN 0.066 nan 8.380 nan 0.000 0.455 95 T N -0.167 114.366 114.554 -0.035 0.000 2.975 95 T HA 0.229 4.579 4.350 0.000 0.000 0.257 95 T C 0.075 174.792 174.700 0.029 0.000 1.003 95 T CA -0.344 61.759 62.100 0.005 0.000 0.932 95 T CB -0.102 68.777 68.868 0.018 0.000 1.087 95 T HN 0.623 nan 8.240 nan 0.000 0.512 96 E N 1.660 121.872 120.200 0.021 0.000 2.481 96 E HA 0.287 4.637 4.350 0.000 0.000 0.301 96 E C -1.832 174.797 176.600 0.049 0.000 0.948 96 E CA -0.683 55.751 56.400 0.058 0.000 0.804 96 E CB 1.383 31.156 29.700 0.122 0.000 1.265 96 E HN 0.443 nan 8.360 nan 0.000 0.406 97 D N 3.007 123.443 120.400 0.061 0.000 2.419 97 D HA -0.067 4.573 4.640 0.000 0.000 0.236 97 D C 1.264 177.620 176.300 0.094 0.000 1.165 97 D CA -0.447 53.589 54.000 0.060 0.000 0.882 97 D CB 0.873 41.703 40.800 0.050 0.000 1.201 97 D HN 0.371 nan 8.370 nan 0.000 0.443 98 L N 2.512 123.782 121.223 0.077 0.000 1.971 98 L HA -0.232 4.108 4.340 0.000 0.000 0.215 98 L C 2.332 179.290 176.870 0.146 0.000 1.072 98 L CA 2.383 57.286 54.840 0.106 0.000 0.758 98 L CB -1.354 40.717 42.059 0.021 0.000 0.889 98 L HN 0.747 nan 8.230 nan 0.000 0.433 99 S N -1.361 114.388 115.700 0.083 0.000 2.368 99 S HA -0.263 4.207 4.470 0.000 0.000 0.226 99 S C 2.131 176.792 174.600 0.101 0.000 1.044 99 S CA 1.926 60.171 58.200 0.074 0.000 1.062 99 S CB -0.550 62.675 63.200 0.041 0.000 0.931 99 S HN 0.682 nan 8.310 nan 0.000 0.440 100 S N -0.126 115.640 115.700 0.109 0.000 2.353 100 S HA -0.148 4.322 4.470 0.000 0.000 0.222 100 S C 1.584 176.288 174.600 0.174 0.000 1.035 100 S CA 1.630 59.898 58.200 0.114 0.000 1.025 100 S CB -0.759 62.500 63.200 0.100 0.000 0.902 100 S HN 0.729 nan 8.310 nan 0.000 0.440 101 Y N 2.026 122.375 120.300 0.080 0.000 2.207 101 Y HA -0.115 4.435 4.550 0.000 0.000 0.287 101 Y C 1.881 177.884 175.900 0.172 0.000 1.156 101 Y CA 1.199 59.382 58.100 0.138 0.000 1.182 101 Y CB -0.368 38.160 38.460 0.113 0.000 0.979 101 Y HN 0.163 nan 8.280 nan 0.000 0.521 102 L N -0.302 121.042 121.223 0.203 0.000 2.027 102 L HA -0.223 4.117 4.340 0.000 0.000 0.206 102 L C 2.457 179.343 176.870 0.026 0.000 1.074 102 L CA 1.663 56.552 54.840 0.082 0.000 0.745 102 L CB -0.483 41.629 42.059 0.089 0.000 0.898 102 L HN 0.082 nan 8.230 nan 0.000 0.433 103 K N -0.256 120.166 120.400 0.037 0.000 2.103 103 K HA -0.228 4.092 4.320 0.000 0.000 0.207 103 K C 2.217 178.802 176.600 -0.026 0.000 1.048 103 K CA 1.311 57.603 56.287 0.009 0.000 0.930 103 K CB -0.152 32.359 32.500 0.018 0.000 0.716 103 K HN 0.153 nan 8.250 nan 0.000 0.444 104 R N 0.372 120.852 120.500 -0.033 0.000 2.083 104 R HA -0.165 4.175 4.340 0.000 0.000 0.237 104 R C 1.453 177.602 176.300 -0.253 0.000 1.137 104 R CA 1.618 57.644 56.100 -0.124 0.000 0.951 104 R CB -0.191 30.043 30.300 -0.110 0.000 0.851 104 R HN 0.396 nan 8.270 nan 0.000 0.434 105 H N 0.380 119.295 119.070 -0.257 0.000 2.543 105 H HA 0.065 4.621 4.556 0.000 0.000 0.269 105 H C 0.052 175.290 175.328 -0.149 0.000 1.005 105 H CA 0.180 56.079 56.048 -0.248 0.000 1.146 105 H CB -0.085 29.448 29.762 -0.382 0.000 1.353 105 H HN 0.383 nan 8.280 nan 0.000 0.595 106 N N 1.041 119.714 118.700 -0.045 0.000 2.738 106 N HA -0.168 4.572 4.740 0.000 0.000 0.249 106 N C -0.678 174.822 175.510 -0.016 0.000 1.047 106 N CA 0.256 53.286 53.050 -0.033 0.000 0.707 106 N CB -0.813 37.648 38.487 -0.044 0.000 0.937 106 N HN 0.271 nan 8.380 nan 0.000 0.545 107 I N 0.937 121.503 120.570 -0.006 0.000 2.392 107 I HA 0.288 4.458 4.170 0.000 0.000 0.295 107 I C 1.045 177.156 176.117 -0.010 0.000 0.985 107 I CA -0.587 60.708 61.300 -0.008 0.000 1.221 107 I CB 1.616 39.614 38.000 -0.004 0.000 1.366 107 I HN -0.263 nan 8.210 nan 0.000 0.467 108 V N 5.123 125.027 119.914 -0.018 0.000 2.498 108 V HA 0.726 4.846 4.120 0.000 0.000 0.279 108 V C 0.411 176.488 176.094 -0.028 0.000 1.048 108 V CA -0.249 62.039 62.300 -0.021 0.000 0.967 108 V CB 1.173 32.980 31.823 -0.026 0.000 0.988 108 V HN 0.969 nan 8.190 nan 0.000 0.473 109 A N 5.583 128.387 122.820 -0.026 0.000 2.604 109 A HA 0.856 5.176 4.320 0.000 0.000 0.295 109 A C -1.297 176.265 177.584 -0.036 0.000 1.067 109 A CA -0.442 51.574 52.037 -0.036 0.000 0.683 109 A CB 1.621 20.604 19.000 -0.028 0.000 1.281 109 A HN 0.803 nan 8.150 nan 0.000 0.407 110 I N 0.573 121.113 120.570 -0.050 0.000 2.730 110 I HA 0.823 4.993 4.170 0.000 0.000 0.298 110 I C -0.200 175.884 176.117 -0.056 0.000 1.089 110 I CA -0.734 60.540 61.300 -0.044 0.000 1.041 110 I CB 2.046 40.020 38.000 -0.042 0.000 1.235 110 I HN 1.081 nan 8.210 nan 0.000 0.423 111 A N 3.669 126.462 122.820 -0.044 0.000 2.437 111 A HA 0.690 5.010 4.320 0.000 0.000 0.292 111 A C -0.738 176.823 177.584 -0.039 0.000 1.173 111 A CA -0.204 51.800 52.037 -0.055 0.000 0.785 111 A CB 0.977 19.946 19.000 -0.051 0.000 1.351 111 A HN 0.819 nan 8.150 nan 0.000 0.431 112 D N -1.444 118.926 120.400 -0.052 0.000 2.835 112 D HA -0.157 4.483 4.640 0.000 0.000 0.230 112 D C -0.251 176.044 176.300 -0.008 0.000 1.130 112 D CA 1.750 55.730 54.000 -0.034 0.000 0.738 112 D CB -2.029 38.763 40.800 -0.014 0.000 1.090 112 D HN 0.922 nan 8.370 nan 0.000 0.433 113 I N -3.683 116.877 120.570 -0.015 0.000 2.957 113 I HA 0.513 4.683 4.170 0.000 0.000 0.310 113 I C 0.210 176.339 176.117 0.020 0.000 1.063 113 I CA -0.973 60.353 61.300 0.044 0.000 1.033 113 I CB 1.482 39.535 38.000 0.089 0.000 1.230 113 I HN -0.291 nan 8.210 nan 0.000 0.447 114 D N 2.767 123.225 120.400 0.097 0.000 2.489 114 D HA 0.025 4.665 4.640 0.000 0.000 0.237 114 D C 1.347 177.655 176.300 0.014 0.000 1.212 114 D CA 0.512 54.547 54.000 0.057 0.000 1.058 114 D CB 0.413 41.267 40.800 0.089 0.000 1.098 114 D HN 0.820 nan 8.370 nan 0.000 0.509 115 T N 0.715 115.218 114.554 -0.085 0.000 2.849 115 T HA -0.239 4.111 4.350 0.000 0.000 0.270 115 T C 1.875 176.483 174.700 -0.153 0.000 1.066 115 T CA 0.873 62.882 62.100 -0.152 0.000 1.130 115 T CB -0.014 68.761 68.868 -0.156 0.000 0.864 115 T HN 0.350 nan 8.240 nan 0.000 0.481 116 R N 1.534 121.963 120.500 -0.119 0.000 2.092 116 R HA -0.018 4.322 4.340 0.000 0.000 0.231 116 R C 2.593 178.819 176.300 -0.123 0.000 1.119 116 R CA 1.517 57.535 56.100 -0.138 0.000 0.970 116 R CB -0.254 29.980 30.300 -0.108 0.000 0.864 116 R HN 0.544 nan 8.270 nan 0.000 0.440 117 K N 0.336 120.714 120.400 -0.037 0.000 2.032 117 K HA -0.185 4.135 4.320 0.000 0.000 0.209 117 K C 2.036 178.662 176.600 0.042 0.000 1.048 117 K CA 1.518 57.824 56.287 0.032 0.000 0.927 117 K CB -0.248 32.336 32.500 0.140 0.000 0.712 117 K HN 0.181 nan 8.250 nan 0.000 0.441 118 L N 1.596 122.825 121.223 0.010 0.000 2.017 118 L HA -0.140 4.200 4.340 0.000 0.000 0.208 118 L C 1.990 178.752 176.870 -0.180 0.000 1.073 118 L CA 2.142 56.903 54.840 -0.132 0.000 0.745 118 L CB -1.048 40.723 42.059 -0.481 0.000 0.894 118 L HN 0.262 nan 8.230 nan 0.000 0.432 119 T N -0.094 114.283 114.554 -0.296 0.000 2.652 119 T HA -0.198 4.152 4.350 0.000 0.000 0.267 119 T C 2.003 176.372 174.700 -0.553 0.000 1.039 119 T CA 1.646 63.388 62.100 -0.596 0.000 1.153 119 T CB -0.256 68.154 68.868 -0.763 0.000 0.863 119 T HN 0.344 nan 8.240 nan 0.000 0.428 120 R N 0.292 120.583 120.500 -0.350 0.000 2.105 120 R HA -0.037 4.303 4.340 0.000 0.000 0.239 120 R C 2.428 178.629 176.300 -0.164 0.000 1.135 120 R CA 0.996 56.945 56.100 -0.251 0.000 0.967 120 R CB -0.659 29.546 30.300 -0.159 0.000 0.861 120 R HN 0.284 nan 8.270 nan 0.000 0.442 121 L N 1.066 122.230 121.223 -0.099 0.000 2.056 121 L HA -0.100 4.240 4.340 0.000 0.000 0.207 121 L C 2.025 178.881 176.870 -0.022 0.000 1.078 121 L CA 1.525 56.349 54.840 -0.026 0.000 0.749 121 L CB -0.413 41.676 42.059 0.049 0.000 0.901 121 L HN 0.085 nan 8.230 nan 0.000 0.433 122 L N -0.525 120.676 121.223 -0.037 0.000 2.017 122 L HA -0.213 4.127 4.340 0.000 0.000 0.208 122 L C 2.852 179.717 176.870 -0.009 0.000 1.073 122 L CA 1.695 56.561 54.840 0.043 0.000 0.745 122 L CB -0.622 41.540 42.059 0.171 0.000 0.894 122 L HN 0.346 nan 8.230 nan 0.000 0.432 123 R N 0.053 120.431 120.500 -0.203 0.000 2.083 123 R HA -0.180 4.160 4.340 0.000 0.000 0.237 123 R C 2.186 178.441 176.300 -0.076 0.000 1.137 123 R CA 1.564 57.412 56.100 -0.420 0.000 0.951 123 R CB -0.029 29.981 30.300 -0.483 0.000 0.851 123 R HN 0.294 nan 8.270 nan 0.000 0.434 124 E N 0.483 120.654 120.200 -0.048 0.000 2.072 124 E HA -0.112 4.238 4.350 0.000 0.000 0.190 124 E C 1.574 178.205 176.600 0.052 0.000 0.982 124 E CA 1.282 57.691 56.400 0.014 0.000 0.803 124 E CB 0.106 29.801 29.700 -0.009 0.000 0.755 124 E HN 0.312 nan 8.360 nan 0.000 0.453 125 K N -0.456 119.974 120.400 0.050 0.000 2.358 125 K HA 0.228 4.548 4.320 0.000 0.000 0.197 125 K C 0.371 177.025 176.600 0.091 0.000 1.025 125 K CA 0.411 56.736 56.287 0.063 0.000 1.104 125 K CB 1.157 33.685 32.500 0.047 0.000 0.855 125 K HN 0.184 nan 8.250 nan 0.000 0.531 126 G N 1.139 110.020 108.800 0.136 0.000 2.781 126 G HA2 -0.134 3.826 3.960 0.000 0.000 0.683 126 G HA3 -0.134 3.826 3.960 0.000 0.000 0.683 126 G C -0.279 174.706 174.900 0.142 0.000 1.390 126 G CA -0.784 44.425 45.100 0.181 0.000 0.850 126 G HN 0.301 nan 8.290 nan 0.000 0.557 127 A N 0.293 123.202 122.820 0.148 0.000 2.586 127 A HA 0.481 4.801 4.320 0.000 0.000 0.231 127 A C 0.719 178.351 177.584 0.081 0.000 1.055 127 A CA 1.648 53.749 52.037 0.108 0.000 0.756 127 A CB 0.187 19.231 19.000 0.073 0.000 0.988 127 A HN 1.040 nan 8.150 nan 0.000 0.509 128 Q N 0.497 120.341 119.800 0.074 0.000 2.377 128 Q HA 0.260 4.600 4.340 0.000 0.000 0.279 128 Q C -1.314 174.727 176.000 0.067 0.000 1.049 128 Q CA -1.045 54.801 55.803 0.072 0.000 0.825 128 Q CB 1.829 30.606 28.738 0.065 0.000 1.401 128 Q HN 0.855 nan 8.270 nan 0.000 0.404 129 N N 0.061 118.818 118.700 0.096 0.000 2.524 129 N HA 0.651 5.391 4.740 0.000 0.000 0.283 129 N C -0.369 175.154 175.510 0.022 0.000 1.142 129 N CA 0.107 53.209 53.050 0.086 0.000 0.984 129 N CB 1.582 40.227 38.487 0.263 0.000 1.155 129 N HN 0.746 nan 8.380 nan 0.000 0.467 130 G N -1.256 107.509 108.800 -0.060 0.000 2.687 130 G HA2 0.541 4.501 3.960 0.000 0.000 0.291 130 G HA3 0.541 4.501 3.960 0.000 0.000 0.291 130 G C -1.688 173.157 174.900 -0.092 0.000 1.420 130 G CA -0.397 44.675 45.100 -0.047 0.000 0.796 130 G HN 0.673 nan 8.290 nan 0.000 0.485 131 C N 0.152 119.417 119.300 -0.058 0.000 2.686 131 C HA 0.789 5.249 4.460 0.000 0.000 0.318 131 C C -0.883 174.077 174.990 -0.050 0.000 1.160 131 C CA -0.702 58.278 59.018 -0.063 0.000 1.396 131 C CB -0.073 27.648 27.740 -0.033 0.000 1.924 131 C HN 0.627 nan 8.230 nan 0.000 0.471 132 I N 5.785 126.322 120.570 -0.057 0.000 2.404 132 I HA 0.516 4.686 4.170 0.000 0.000 0.293 132 I C -0.351 175.746 176.117 -0.034 0.000 0.992 132 I CA -0.454 60.817 61.300 -0.048 0.000 1.149 132 I CB 1.567 39.533 38.000 -0.056 0.000 1.315 132 I HN 0.512 nan 8.210 nan 0.000 0.446 133 I N 5.680 126.235 120.570 -0.025 0.000 2.411 133 I HA 0.484 4.654 4.170 0.000 0.000 0.284 133 I C -0.129 175.982 176.117 -0.009 0.000 1.012 133 I CA -0.460 60.832 61.300 -0.014 0.000 1.119 133 I CB 1.695 39.691 38.000 -0.006 0.000 1.261 133 I HN 0.592 nan 8.210 nan 0.000 0.448 134 A N 5.158 127.974 122.820 -0.008 0.000 2.273 134 A HA 0.932 5.252 4.320 0.000 0.000 0.315 134 A C 0.052 177.637 177.584 0.001 0.000 1.256 134 A CA -0.294 51.741 52.037 -0.003 0.000 0.851 134 A CB 0.975 19.971 19.000 -0.007 0.000 1.172 134 A HN 0.888 nan 8.150 nan 0.000 0.508 135 G N 0.564 109.367 108.800 0.006 0.000 2.430 135 G HA2 0.380 4.340 3.960 0.000 0.000 0.300 135 G HA3 0.380 4.340 3.960 0.000 0.000 0.300 135 G C -0.252 174.655 174.900 0.011 0.000 1.330 135 G CA -0.200 44.904 45.100 0.007 0.000 0.813 135 G HN 0.319 nan 8.290 nan 0.000 0.487 136 D N -0.207 120.199 120.400 0.010 0.000 2.092 136 D HA -0.069 4.571 4.640 0.000 0.000 0.193 136 D C 0.479 176.787 176.300 0.014 0.000 0.994 136 D CA 1.353 55.359 54.000 0.010 0.000 0.828 136 D CB 0.182 40.987 40.800 0.008 0.000 0.963 136 D HN 0.300 nan 8.370 nan 0.000 0.450 137 N N 0.569 119.278 118.700 0.015 0.000 2.664 137 N HA 0.229 4.969 4.740 0.000 0.000 0.257 137 N C -2.690 172.834 175.510 0.024 0.000 1.108 137 N CA -0.922 52.140 53.050 0.019 0.000 0.822 137 N CB 2.251 40.747 38.487 0.015 0.000 1.199 137 N HN -0.112 nan 8.380 nan 0.000 0.529 138 P HA 0.079 nan 4.420 nan 0.000 0.276 138 P C -0.832 176.491 177.300 0.037 0.000 1.243 138 P CA -0.130 62.989 63.100 0.031 0.000 0.768 138 P CB 0.686 32.404 31.700 0.030 0.000 0.856 139 D N 2.377 122.793 120.400 0.026 0.000 2.393 139 D HA 0.300 4.940 4.640 0.000 0.000 0.232 139 D C 1.223 177.539 176.300 0.026 0.000 1.192 139 D CA -0.340 53.675 54.000 0.026 0.000 0.882 139 D CB 0.786 41.597 40.800 0.019 0.000 1.038 139 D HN 0.270 nan 8.370 nan 0.000 0.499 140 A N 4.151 126.993 122.820 0.037 0.000 1.908 140 A HA -0.109 4.211 4.320 0.000 0.000 0.218 140 A C 2.147 179.744 177.584 0.021 0.000 1.181 140 A CA 1.901 53.957 52.037 0.031 0.000 0.627 140 A CB -0.760 18.272 19.000 0.052 0.000 0.818 140 A HN 0.650 nan 8.150 nan 0.000 0.445 141 A N -0.798 122.036 122.820 0.022 0.000 1.933 141 A HA -0.041 4.279 4.320 0.000 0.000 0.218 141 A C 2.118 179.713 177.584 0.018 0.000 1.175 141 A CA 1.771 53.820 52.037 0.019 0.000 0.628 141 A CB -0.544 18.467 19.000 0.017 0.000 0.814 141 A HN 0.650 nan 8.150 nan 0.000 0.444 142 L N -0.422 120.812 121.223 0.018 0.000 2.093 142 L HA 0.020 4.360 4.340 0.000 0.000 0.208 142 L C 2.644 179.524 176.870 0.017 0.000 1.085 142 L CA 2.023 56.874 54.840 0.017 0.000 0.755 142 L CB -0.803 41.265 42.059 0.015 0.000 0.904 142 L HN 0.330 nan 8.230 nan 0.000 0.435 143 A N -0.887 121.941 122.820 0.013 0.000 1.930 143 A HA -0.167 4.153 4.320 0.000 0.000 0.217 143 A C 2.213 179.807 177.584 0.016 0.000 1.175 143 A CA 1.659 53.701 52.037 0.009 0.000 0.627 143 A CB -0.880 18.119 19.000 -0.001 0.000 0.815 143 A HN 0.445 nan 8.150 nan 0.000 0.443 144 L N -0.072 121.162 121.223 0.019 0.000 2.046 144 L HA -0.153 4.187 4.340 0.000 0.000 0.208 144 L C 2.293 179.182 176.870 0.033 0.000 1.077 144 L CA 2.683 57.538 54.840 0.025 0.000 0.747 144 L CB -0.507 41.566 42.059 0.023 0.000 0.896 144 L HN 0.483 nan 8.230 nan 0.000 0.432 145 E N -0.092 120.127 120.200 0.031 0.000 2.072 145 E HA -0.218 4.132 4.350 0.000 0.000 0.191 145 E C 2.157 178.787 176.600 0.050 0.000 0.985 145 E CA 1.576 57.998 56.400 0.037 0.000 0.801 145 E CB -0.147 29.572 29.700 0.031 0.000 0.750 145 E HN 0.427 nan 8.360 nan 0.000 0.452 146 K N -0.198 120.228 120.400 0.044 0.000 2.103 146 K HA -0.116 4.204 4.320 0.000 0.000 0.207 146 K C 2.102 178.749 176.600 0.080 0.000 1.048 146 K CA 1.180 57.500 56.287 0.056 0.000 0.930 146 K CB -0.207 32.313 32.500 0.033 0.000 0.716 146 K HN 0.211 nan 8.250 nan 0.000 0.444 147 A N 1.396 124.252 122.820 0.060 0.000 1.929 147 A HA -0.117 4.203 4.320 0.000 0.000 0.216 147 A C 2.003 179.661 177.584 0.123 0.000 1.176 147 A CA 1.027 53.109 52.037 0.074 0.000 0.628 147 A CB -0.242 18.784 19.000 0.043 0.000 0.816 147 A HN 0.196 nan 8.150 nan 0.000 0.444 148 R N -0.593 119.962 120.500 0.091 0.000 2.148 148 R HA 0.051 4.391 4.340 0.000 0.000 0.223 148 R C 2.236 178.592 176.300 0.092 0.000 1.088 148 R CA 0.924 57.075 56.100 0.085 0.000 0.985 148 R CB -0.287 30.046 30.300 0.056 0.000 0.880 148 R HN 0.488 nan 8.270 nan 0.000 0.451 149 A N 1.019 123.899 122.820 0.101 0.000 2.067 149 A HA -0.050 4.270 4.320 0.000 0.000 0.217 149 A C 0.745 178.404 177.584 0.125 0.000 1.156 149 A CA -0.128 51.964 52.037 0.091 0.000 0.683 149 A CB -0.353 18.696 19.000 0.081 0.000 0.808 149 A HN 0.295 nan 8.150 nan 0.000 0.455 150 F N 1.546 121.508 119.950 0.021 0.000 2.612 150 F HA 0.092 4.619 4.527 0.000 0.000 0.389 150 F C -0.982 174.834 175.800 0.027 0.000 1.055 150 F CA -1.351 56.664 58.000 0.025 0.000 1.232 150 F CB 0.918 39.934 39.000 0.027 0.000 1.044 150 F HN 0.089 nan 8.300 nan 0.000 0.560 151 P HA 0.074 nan 4.420 nan 0.000 0.220 151 P C 0.168 177.157 177.300 -0.518 0.000 1.148 151 P CA 1.420 64.221 63.100 -0.498 0.000 0.803 151 P CB -0.180 31.265 31.700 -0.424 0.000 0.782 152 G N -0.661 107.582 108.800 -0.929 0.000 2.719 152 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 152 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 152 G C -0.146 174.648 174.900 -0.176 0.000 1.201 152 G CA -0.651 44.270 45.100 -0.299 0.000 0.768 152 G HN 0.085 nan 8.290 nan 0.000 0.629 153 L N 1.392 122.678 121.223 0.104 0.000 2.313 153 L HA 0.154 4.494 4.340 0.000 0.000 0.214 153 L C 1.762 178.786 176.870 0.256 0.000 1.119 153 L CA 0.744 55.703 54.840 0.197 0.000 0.809 153 L CB -0.999 41.243 42.059 0.305 0.000 0.933 153 L HN 0.716 nan 8.230 nan 0.000 0.449 154 N N -0.017 118.804 118.700 0.202 0.000 2.434 154 N HA 0.180 4.920 4.740 0.000 0.000 0.268 154 N C 1.084 176.668 175.510 0.124 0.000 1.256 154 N CA 0.722 53.926 53.050 0.256 0.000 0.914 154 N CB 0.219 38.782 38.487 0.126 0.000 1.088 154 N HN 0.353 nan 8.380 nan 0.000 0.478 155 G N 3.278 112.136 108.800 0.098 0.000 2.159 155 G HA2 -0.288 3.672 3.960 0.000 0.000 0.256 155 G HA3 -0.288 3.672 3.960 0.000 0.000 0.256 155 G C 0.037 174.916 174.900 -0.035 0.000 0.977 155 G CA -0.004 45.092 45.100 -0.007 0.000 0.652 155 G HN 0.591 nan 8.290 nan 0.000 0.531 156 M N 1.539 121.129 119.600 -0.018 0.000 2.180 156 M HA 0.433 4.913 4.480 0.000 0.000 0.350 156 M C -0.851 175.424 176.300 -0.043 0.000 1.125 156 M CA -0.731 54.556 55.300 -0.021 0.000 1.031 156 M CB 0.926 33.530 32.600 0.006 0.000 1.623 156 M HN 0.073 nan 8.290 nan 0.000 0.451 157 D N 5.465 125.849 120.400 -0.027 0.000 2.380 157 D HA 0.212 4.852 4.640 0.000 0.000 0.230 157 D C 0.171 176.492 176.300 0.035 0.000 1.154 157 D CA 0.006 53.998 54.000 -0.012 0.000 0.859 157 D CB 0.563 41.383 40.800 0.033 0.000 1.045 157 D HN 0.737 nan 8.370 nan 0.000 0.495 158 L N 2.894 124.137 121.223 0.033 0.000 2.638 158 L HA 0.225 4.565 4.340 0.000 0.000 0.232 158 L C 2.260 179.182 176.870 0.087 0.000 1.099 158 L CA 0.074 54.957 54.840 0.070 0.000 0.883 158 L CB 0.110 42.219 42.059 0.083 0.000 1.136 158 L HN 0.394 nan 8.230 nan 0.000 0.492 159 A N 1.616 124.489 122.820 0.088 0.000 1.972 159 A HA -0.210 4.110 4.320 0.000 0.000 0.219 159 A C 2.279 179.983 177.584 0.200 0.000 1.169 159 A CA 1.794 53.927 52.037 0.159 0.000 0.635 159 A CB -0.323 18.775 19.000 0.163 0.000 0.810 159 A HN 0.500 nan 8.150 nan 0.000 0.446 160 K N -0.778 119.726 120.400 0.172 0.000 2.432 160 K HA -0.012 4.308 4.320 0.000 0.000 0.196 160 K C 0.823 177.469 176.600 0.076 0.000 1.038 160 K CA 1.174 57.521 56.287 0.099 0.000 0.986 160 K CB 0.046 32.562 32.500 0.027 0.000 0.782 160 K HN 0.352 nan 8.250 nan 0.000 0.485 161 E N 1.185 121.441 120.200 0.093 0.000 2.340 161 E HA -0.049 4.301 4.350 0.000 0.000 0.194 161 E C 2.046 178.712 176.600 0.109 0.000 0.996 161 E CA 1.123 57.578 56.400 0.090 0.000 0.869 161 E CB 0.624 30.382 29.700 0.097 0.000 0.835 161 E HN 0.386 nan 8.360 nan 0.000 0.493 162 V N -1.678 118.307 119.914 0.118 0.000 3.644 162 V HA 0.162 4.282 4.120 0.000 0.000 0.267 162 V C 1.337 177.500 176.094 0.116 0.000 1.277 162 V CA 0.055 62.431 62.300 0.128 0.000 1.096 162 V CB 0.128 32.002 31.823 0.085 0.000 0.828 162 V HN -0.045 nan 8.190 nan 0.000 0.446 163 T N 1.598 116.221 114.554 0.114 0.000 2.791 163 T HA 0.152 4.502 4.350 0.000 0.000 0.323 163 T C 0.446 175.210 174.700 0.106 0.000 1.082 163 T CA 1.115 63.280 62.100 0.107 0.000 1.084 163 T CB 0.704 69.641 68.868 0.114 0.000 0.992 163 T HN 0.709 nan 8.240 nan 0.000 0.547 164 T N 1.596 116.224 114.554 0.123 0.000 2.907 164 T HA 0.492 4.842 4.350 0.000 0.000 0.298 164 T C 1.335 176.097 174.700 0.103 0.000 1.017 164 T CA -0.125 62.065 62.100 0.150 0.000 1.118 164 T CB 0.332 69.380 68.868 0.299 0.000 0.948 164 T HN 0.717 nan 8.240 nan 0.000 0.531 165 A N 4.288 127.157 122.820 0.082 0.000 1.858 165 A HA 0.092 4.413 4.320 0.000 0.000 0.216 165 A C 0.733 178.353 177.584 0.060 0.000 1.190 165 A CA 1.204 53.274 52.037 0.056 0.000 0.617 165 A CB -0.388 18.637 19.000 0.041 0.000 0.827 165 A HN 0.908 nan 8.150 nan 0.000 0.443 166 E N -1.452 118.799 120.200 0.084 0.000 2.299 166 E HA 0.678 5.028 4.350 0.000 0.000 0.265 166 E C -0.403 176.298 176.600 0.169 0.000 0.911 166 E CA -0.587 55.868 56.400 0.093 0.000 0.789 166 E CB 1.495 31.238 29.700 0.071 0.000 1.246 166 E HN 0.340 nan 8.360 nan 0.000 0.427 167 A N 1.134 124.033 122.820 0.131 0.000 2.346 167 A HA 0.538 4.858 4.320 0.000 0.000 0.252 167 A C -0.897 176.855 177.584 0.281 0.000 1.089 167 A CA 0.043 52.163 52.037 0.140 0.000 0.797 167 A CB -0.148 18.873 19.000 0.035 0.000 1.047 167 A HN 0.686 nan 8.150 nan 0.000 0.494 168 Y N -2.368 117.961 120.300 0.047 0.000 2.713 168 Y HA 0.695 5.245 4.550 0.000 0.000 0.335 168 Y C -0.515 175.447 175.900 0.105 0.000 1.222 168 Y CA -0.945 57.198 58.100 0.072 0.000 1.061 168 Y CB 0.549 39.061 38.460 0.086 0.000 1.314 168 Y HN 0.533 nan 8.280 nan 0.000 0.453 169 S N 1.643 117.498 115.700 0.258 0.000 2.475 169 S HA 0.466 4.936 4.470 0.000 0.000 0.298 169 S C -1.870 172.883 174.600 0.255 0.000 1.119 169 S CA -0.497 57.803 58.200 0.168 0.000 1.085 169 S CB 0.589 63.854 63.200 0.109 0.000 1.028 169 S HN 0.686 nan 8.310 nan 0.000 0.489 170 W N 4.360 125.688 121.300 0.047 0.000 2.538 170 W HA 0.396 5.056 4.660 0.000 0.000 0.322 170 W C -0.283 176.266 176.519 0.051 0.000 1.028 170 W CA -0.673 56.714 57.345 0.070 0.000 1.228 170 W CB 1.485 30.964 29.460 0.031 0.000 1.356 170 W HN 0.753 nan 8.180 nan 0.000 0.452 171 T N 1.209 115.640 114.554 -0.205 0.000 3.604 171 T HA 0.139 4.489 4.350 0.000 0.000 0.305 171 T C -0.385 174.225 174.700 -0.150 0.000 0.978 171 T CA -0.244 61.818 62.100 -0.063 0.000 0.999 171 T CB 0.204 69.046 68.868 -0.043 0.000 1.204 171 T HN 0.496 nan 8.240 nan 0.000 0.476 172 Q N 0.679 120.288 119.800 -0.319 0.000 2.293 172 Q HA 0.654 4.994 4.340 0.000 0.000 0.261 172 Q C 0.032 176.171 176.000 0.231 0.000 0.960 172 Q CA -0.711 55.015 55.803 -0.128 0.000 0.882 172 Q CB 1.562 30.082 28.738 -0.364 0.000 1.275 172 Q HN 0.539 nan 8.270 nan 0.000 0.445 173 G N 1.760 110.641 108.800 0.136 0.000 2.535 173 G HA2 0.309 4.269 3.960 0.000 0.000 0.303 173 G HA3 0.309 4.269 3.960 0.000 0.000 0.303 173 G C -0.526 174.471 174.900 0.161 0.000 1.237 173 G CA -0.520 44.664 45.100 0.141 0.000 0.986 173 G HN 0.635 nan 8.290 nan 0.000 0.494 174 S N -0.977 114.798 115.700 0.125 0.000 2.576 174 S HA 0.118 4.588 4.470 0.000 0.000 0.272 174 S C -0.263 174.469 174.600 0.221 0.000 1.352 174 S CA -0.184 58.110 58.200 0.157 0.000 1.021 174 S CB 0.401 63.656 63.200 0.093 0.000 0.887 174 S HN 0.491 nan 8.310 nan 0.000 0.542 175 W N 2.251 123.574 121.300 0.038 0.000 2.215 175 W HA 0.467 5.127 4.660 0.000 0.000 0.342 175 W C 0.039 176.581 176.519 0.038 0.000 1.237 175 W CA -0.389 56.980 57.345 0.041 0.000 1.283 175 W CB 0.537 30.024 29.460 0.045 0.000 1.131 175 W HN 0.634 nan 8.180 nan 0.000 0.606 176 T N 3.434 117.559 114.554 -0.714 0.000 2.909 176 T HA 0.223 4.573 4.350 0.000 0.000 0.299 176 T C 0.088 173.799 174.700 -1.649 0.000 1.073 176 T CA -0.836 60.751 62.100 -0.856 0.000 0.999 176 T CB 1.617 70.258 68.868 -0.379 0.000 1.098 176 T HN 0.672 nan 8.240 nan 0.000 0.477 177 L N 2.406 122.891 121.223 -1.231 0.000 2.013 177 L HA -0.029 4.311 4.340 0.000 0.000 0.212 177 L C 2.485 179.107 176.870 -0.414 0.000 1.073 177 L CA 2.535 56.934 54.840 -0.736 0.000 0.753 177 L CB -1.275 40.691 42.059 -0.155 0.000 0.890 177 L HN 0.984 nan 8.230 nan 0.000 0.432 178 T N -1.198 113.166 114.554 -0.318 0.000 2.701 178 T HA -0.045 4.305 4.350 0.000 0.000 0.263 178 T C 1.604 176.188 174.700 -0.193 0.000 1.040 178 T CA 1.233 63.218 62.100 -0.191 0.000 1.147 178 T CB -0.927 67.857 68.868 -0.139 0.000 0.865 178 T HN 0.529 nan 8.240 nan 0.000 0.426 179 G N 0.073 108.721 108.800 -0.254 0.000 2.662 179 G HA2 0.455 4.415 3.960 0.000 0.000 0.212 179 G HA3 0.455 4.415 3.960 0.000 0.000 0.212 179 G C 0.850 175.611 174.900 -0.232 0.000 1.141 179 G CA 0.443 45.426 45.100 -0.195 0.000 0.797 179 G HN 0.881 nan 8.290 nan 0.000 0.531 180 G N -0.291 108.221 108.800 -0.479 0.000 2.527 180 G HA2 -0.200 3.761 3.960 0.000 0.000 0.227 180 G HA3 -0.200 3.761 3.960 0.000 0.000 0.227 180 G C -0.308 174.481 174.900 -0.185 0.000 1.291 180 G CA -0.324 44.523 45.100 -0.422 0.000 0.904 180 G HN 0.584 nan 8.290 nan 0.000 0.577 181 L N 3.211 124.502 121.223 0.113 0.000 2.281 181 L HA 0.385 4.725 4.340 0.000 0.000 0.285 181 L C -0.897 176.012 176.870 0.065 0.000 1.074 181 L CA -1.541 53.399 54.840 0.167 0.000 0.817 181 L CB 0.973 43.163 42.059 0.217 0.000 1.168 181 L HN 0.560 nan 8.230 nan 0.000 0.434 182 P HA -0.006 nan 4.420 nan 0.000 0.273 182 P C -0.588 176.710 177.300 -0.003 0.000 1.258 182 P CA -0.313 62.792 63.100 0.009 0.000 0.802 182 P CB 0.618 32.325 31.700 0.012 0.000 1.040 183 E N -0.848 119.339 120.200 -0.022 0.000 2.216 183 E HA 0.421 4.771 4.350 0.000 0.000 0.279 183 E C -0.440 176.124 176.600 -0.059 0.000 0.997 183 E CA -0.832 55.544 56.400 -0.039 0.000 0.817 183 E CB 1.326 31.005 29.700 -0.034 0.000 1.096 183 E HN 0.496 nan 8.360 nan 0.000 0.393 184 A N 4.565 127.328 122.820 -0.094 0.000 2.545 184 A HA -0.005 4.315 4.320 0.000 0.000 0.253 184 A C 0.364 177.897 177.584 -0.086 0.000 1.074 184 A CA 0.421 52.380 52.037 -0.130 0.000 0.760 184 A CB -0.034 18.853 19.000 -0.189 0.000 1.005 184 A HN 0.576 nan 8.150 nan 0.000 0.506 185 K N 1.337 121.696 120.400 -0.069 0.000 2.344 185 K HA 0.104 4.424 4.320 0.000 0.000 0.260 185 K C 0.039 176.610 176.600 -0.049 0.000 0.988 185 K CA 0.355 56.614 56.287 -0.047 0.000 0.909 185 K CB 0.284 32.765 32.500 -0.030 0.000 0.968 185 K HN 0.635 nan 8.250 nan 0.000 0.505 186 K N 1.346 121.721 120.400 -0.041 0.000 2.143 186 K HA 0.041 4.361 4.320 0.000 0.000 0.272 186 K C 0.675 177.252 176.600 -0.038 0.000 1.001 186 K CA 0.008 56.271 56.287 -0.040 0.000 0.915 186 K CB 1.119 33.597 32.500 -0.037 0.000 1.047 186 K HN 0.452 nan 8.250 nan 0.000 0.458 187 E N 1.269 121.447 120.200 -0.037 0.000 2.086 187 E HA -0.261 4.090 4.350 0.000 0.000 0.200 187 E C 0.854 177.427 176.600 -0.046 0.000 1.012 187 E CA 1.823 58.200 56.400 -0.038 0.000 0.812 187 E CB 0.068 29.741 29.700 -0.044 0.000 0.743 187 E HN 0.689 nan 8.360 nan 0.000 0.453 188 D N 0.017 120.389 120.400 -0.046 0.000 2.392 188 D HA -0.149 4.491 4.640 0.000 0.000 0.228 188 D C 1.006 177.271 176.300 -0.057 0.000 1.003 188 D CA 0.626 54.596 54.000 -0.050 0.000 0.917 188 D CB -0.056 40.718 40.800 -0.043 0.000 0.890 188 D HN 0.281 nan 8.370 nan 0.000 0.532 189 E N -0.384 119.783 120.200 -0.055 0.000 2.415 189 E HA 0.169 4.519 4.350 0.000 0.000 0.197 189 E C 0.160 176.713 176.600 -0.078 0.000 1.007 189 E CA -0.031 56.333 56.400 -0.060 0.000 0.890 189 E CB 0.584 30.256 29.700 -0.047 0.000 0.891 189 E HN 0.296 nan 8.360 nan 0.000 0.496 190 L N 1.855 123.031 121.223 -0.078 0.000 2.294 190 L HA 0.247 4.587 4.340 0.000 0.000 0.283 190 L C -1.737 175.030 176.870 -0.172 0.000 1.015 190 L CA -1.737 53.042 54.840 -0.103 0.000 0.831 190 L CB 1.222 43.264 42.059 -0.028 0.000 1.217 190 L HN -0.139 nan 8.230 nan 0.000 0.420 191 P HA -0.137 nan 4.420 nan 0.000 0.215 191 P C 0.071 177.095 177.300 -0.461 0.000 1.157 191 P CA 1.351 64.135 63.100 -0.526 0.000 0.868 191 P CB 0.054 31.207 31.700 -0.912 0.000 0.788 192 F N -1.857 118.108 119.950 0.024 0.000 2.408 192 F HA 0.436 4.963 4.527 0.000 0.000 0.325 192 F C 1.125 176.994 175.800 0.115 0.000 1.082 192 F CA -0.910 57.116 58.000 0.043 0.000 1.032 192 F CB 0.383 39.374 39.000 -0.015 0.000 1.259 192 F HN -0.098 nan 8.300 nan 0.000 0.503 193 H N 0.729 119.925 119.070 0.210 0.000 2.727 193 H HA 0.625 5.181 4.556 0.000 0.000 0.330 193 H C -1.962 173.431 175.328 0.109 0.000 0.986 193 H CA -0.595 55.526 56.048 0.122 0.000 1.251 193 H CB 1.572 31.384 29.762 0.085 0.000 1.493 193 H HN 0.481 nan 8.280 nan 0.000 0.515 194 V N 5.906 125.735 119.914 -0.142 0.000 2.555 194 V HA 0.190 4.310 4.120 0.000 0.000 0.302 194 V C -0.132 175.809 176.094 -0.256 0.000 1.038 194 V CA -0.831 61.372 62.300 -0.162 0.000 0.887 194 V CB 1.948 33.806 31.823 0.059 0.000 0.991 194 V HN 0.526 nan 8.190 nan 0.000 0.434 195 V N 4.326 124.097 119.914 -0.240 0.000 2.348 195 V HA 0.614 4.734 4.120 0.000 0.000 0.270 195 V C 0.512 176.556 176.094 -0.084 0.000 1.037 195 V CA -0.319 61.859 62.300 -0.204 0.000 0.872 195 V CB 1.346 33.024 31.823 -0.242 0.000 1.002 195 V HN 0.978 nan 8.190 nan 0.000 0.464 196 A N 5.597 128.372 122.820 -0.076 0.000 2.249 196 A HA 0.650 4.970 4.320 0.000 0.000 0.314 196 A C -0.821 176.649 177.584 -0.191 0.000 1.290 196 A CA -0.375 51.668 52.037 0.010 0.000 0.893 196 A CB 0.093 19.142 19.000 0.082 0.000 1.165 196 A HN 0.719 nan 8.150 nan 0.000 0.530 197 Y N 1.755 121.842 120.300 -0.356 0.000 2.436 197 Y HA 0.159 4.709 4.550 0.000 0.000 0.336 197 Y C 0.636 175.980 175.900 -0.927 0.000 1.049 197 Y CA 0.392 58.076 58.100 -0.694 0.000 1.294 197 Y CB 0.834 38.739 38.460 -0.926 0.000 1.179 197 Y HN 0.720 nan 8.280 nan 0.000 0.520 198 D N 3.840 123.923 120.400 -0.529 0.000 2.374 198 D HA 0.080 4.720 4.640 0.000 0.000 0.240 198 D C -0.608 175.522 176.300 -0.284 0.000 1.229 198 D CA 0.049 53.856 54.000 -0.321 0.000 0.895 198 D CB -0.034 40.697 40.800 -0.116 0.000 1.046 198 D HN 0.302 nan 8.370 nan 0.000 0.498 199 F N 1.520 121.492 119.950 0.038 0.000 2.647 199 F HA 0.369 4.896 4.527 0.000 0.000 0.300 199 F C 1.586 177.383 175.800 -0.005 0.000 1.106 199 F CA -0.400 57.614 58.000 0.022 0.000 1.313 199 F CB 0.390 39.365 39.000 -0.042 0.000 1.007 199 F HN 0.538 nan 8.300 nan 0.000 0.536 200 G N 0.772 109.635 108.800 0.106 0.000 2.618 200 G HA2 0.141 4.101 3.960 0.000 0.000 0.180 200 G HA3 0.141 4.101 3.960 0.000 0.000 0.180 200 G C 0.026 174.924 174.900 -0.003 0.000 1.092 200 G CA -0.521 44.592 45.100 0.021 0.000 0.856 200 G HN 0.557 nan 8.290 nan 0.000 0.496 201 A N 0.281 123.103 122.820 0.003 0.000 2.462 201 A HA 0.636 4.956 4.320 0.000 0.000 0.243 201 A C 0.744 178.314 177.584 -0.022 0.000 1.076 201 A CA 0.342 52.383 52.037 0.007 0.000 0.773 201 A CB 0.444 19.448 19.000 0.006 0.000 1.010 201 A HN 0.516 nan 8.150 nan 0.000 0.493 202 K N 1.238 121.636 120.400 -0.004 0.000 2.276 202 K HA 0.197 4.517 4.320 0.000 0.000 0.283 202 K C 0.967 177.505 176.600 -0.105 0.000 1.044 202 K CA -0.342 55.932 56.287 -0.022 0.000 0.944 202 K CB 0.981 33.498 32.500 0.029 0.000 1.012 202 K HN 0.713 nan 8.250 nan 0.000 0.472 203 R N 1.508 121.928 120.500 -0.133 0.000 2.117 203 R HA -0.243 4.097 4.340 0.000 0.000 0.243 203 R C 1.664 177.833 176.300 -0.219 0.000 1.143 203 R CA 1.747 57.682 56.100 -0.275 0.000 0.968 203 R CB -0.261 29.988 30.300 -0.085 0.000 0.863 203 R HN 0.556 nan 8.270 nan 0.000 0.444 204 N N 0.592 119.243 118.700 -0.081 0.000 2.104 204 N HA -0.116 4.625 4.740 0.000 0.000 0.190 204 N C 1.580 177.038 175.510 -0.087 0.000 1.024 204 N CA 1.145 54.166 53.050 -0.047 0.000 0.853 204 N CB -0.046 38.440 38.487 -0.002 0.000 1.008 204 N HN 0.135 nan 8.380 nan 0.000 0.424 205 I N 0.389 120.924 120.570 -0.059 0.000 2.127 205 I HA -0.315 3.855 4.170 0.000 0.000 0.241 205 I C 1.884 177.865 176.117 -0.227 0.000 1.075 205 I CA 1.132 62.407 61.300 -0.041 0.000 1.334 205 I CB -0.583 37.428 38.000 0.017 0.000 1.040 205 I HN 0.220 nan 8.210 nan 0.000 0.405 206 L N 0.130 121.147 121.223 -0.344 0.000 1.994 206 L HA -0.211 4.129 4.340 0.000 0.000 0.208 206 L C 2.761 179.477 176.870 -0.257 0.000 1.071 206 L CA 1.532 56.081 54.840 -0.484 0.000 0.745 206 L CB -0.811 40.539 42.059 -1.182 0.000 0.892 206 L HN 0.170 nan 8.230 nan 0.000 0.431 207 R N -0.208 120.200 120.500 -0.152 0.000 2.105 207 R HA -0.130 4.210 4.340 0.000 0.000 0.239 207 R C 2.295 178.580 176.300 -0.024 0.000 1.135 207 R CA 1.457 57.625 56.100 0.114 0.000 0.967 207 R CB -0.327 30.085 30.300 0.185 0.000 0.861 207 R HN 0.349 nan 8.270 nan 0.000 0.442 208 M N 0.073 119.558 119.600 -0.193 0.000 2.319 208 M HA -0.081 4.399 4.480 0.000 0.000 0.265 208 M C 1.886 177.938 176.300 -0.414 0.000 1.068 208 M CA 1.231 56.307 55.300 -0.374 0.000 1.118 208 M CB 0.010 32.234 32.600 -0.625 0.000 1.395 208 M HN 0.135 nan 8.290 nan 0.000 0.435 209 L N -1.018 120.021 121.223 -0.306 0.000 2.072 209 L HA -0.133 4.207 4.340 0.000 0.000 0.205 209 L C 2.368 179.232 176.870 -0.011 0.000 1.079 209 L CA 0.634 55.392 54.840 -0.136 0.000 0.752 209 L CB -0.520 41.503 42.059 -0.060 0.000 0.906 209 L HN 0.060 nan 8.230 nan 0.000 0.436 210 V N -0.118 119.817 119.914 0.036 0.000 2.407 210 V HA -0.296 3.825 4.120 0.000 0.000 0.248 210 V C 1.964 178.086 176.094 0.047 0.000 1.055 210 V CA 1.813 64.170 62.300 0.095 0.000 1.049 210 V CB -0.504 31.427 31.823 0.179 0.000 0.662 210 V HN 0.437 nan 8.190 nan 0.000 0.455 211 D N -0.015 120.387 120.400 0.002 0.000 2.218 211 D HA -0.117 4.523 4.640 0.000 0.000 0.204 211 D C 2.176 178.474 176.300 -0.003 0.000 0.976 211 D CA 1.003 54.995 54.000 -0.013 0.000 0.853 211 D CB -0.198 40.568 40.800 -0.058 0.000 0.939 211 D HN 0.408 nan 8.370 nan 0.000 0.481 212 R N -0.620 119.884 120.500 0.007 0.000 2.356 212 R HA 0.288 4.628 4.340 0.000 0.000 0.234 212 R C 0.835 177.230 176.300 0.160 0.000 0.929 212 R CA 0.375 56.515 56.100 0.067 0.000 1.084 212 R CB 0.564 30.895 30.300 0.053 0.000 1.105 212 R HN 0.052 nan 8.270 nan 0.000 0.515 213 G N 0.853 109.710 108.800 0.095 0.000 2.204 213 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 213 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 213 G C -0.218 174.757 174.900 0.126 0.000 1.062 213 G CA -0.464 44.658 45.100 0.037 0.000 0.798 213 G HN 0.328 nan 8.290 nan 0.000 0.496 214 C N 0.722 120.119 119.300 0.161 0.000 2.319 214 C HA 0.745 5.206 4.460 0.000 0.000 0.323 214 C C 0.807 175.895 174.990 0.162 0.000 1.277 214 C CA -1.077 58.063 59.018 0.203 0.000 1.517 214 C CB 0.982 28.827 27.740 0.176 0.000 2.206 214 C HN 0.760 nan 8.230 nan 0.000 0.486 215 R N 4.158 124.766 120.500 0.179 0.000 2.297 215 R HA 0.738 5.078 4.340 0.000 0.000 0.308 215 R C -1.402 175.053 176.300 0.259 0.000 1.029 215 R CA -0.306 55.903 56.100 0.182 0.000 0.929 215 R CB 0.545 30.916 30.300 0.118 0.000 1.046 215 R HN 0.758 nan 8.270 nan 0.000 0.461 216 L N 2.498 123.862 121.223 0.235 0.000 2.334 216 L HA 0.494 4.834 4.340 0.000 0.000 0.272 216 L C -0.320 176.651 176.870 0.168 0.000 1.020 216 L CA -0.999 53.959 54.840 0.197 0.000 0.812 216 L CB 2.368 44.528 42.059 0.169 0.000 1.264 216 L HN 0.732 nan 8.230 nan 0.000 0.439 217 T N 2.655 117.261 114.554 0.086 0.000 2.963 217 T HA 0.443 4.793 4.350 0.000 0.000 0.328 217 T C -0.423 174.190 174.700 -0.146 0.000 1.048 217 T CA -0.409 61.702 62.100 0.019 0.000 1.033 217 T CB 0.800 69.764 68.868 0.161 0.000 1.010 217 T HN 0.107 nan 8.240 nan 0.000 0.469 218 I N 4.678 125.058 120.570 -0.317 0.000 2.352 218 I HA 0.355 4.525 4.170 0.000 0.000 0.290 218 I C 0.623 176.530 176.117 -0.349 0.000 1.036 218 I CA -1.272 59.761 61.300 -0.446 0.000 1.336 218 I CB 0.214 37.652 38.000 -0.937 0.000 1.407 218 I HN 0.420 nan 8.210 nan 0.000 0.497 219 V N 5.656 125.372 119.914 -0.329 0.000 2.769 219 V HA 0.733 4.853 4.120 0.000 0.000 0.312 219 V C -2.649 173.308 176.094 -0.228 0.000 1.058 219 V CA -2.549 59.578 62.300 -0.287 0.000 0.952 219 V CB 1.626 33.197 31.823 -0.421 0.000 1.019 219 V HN 0.447 nan 8.190 nan 0.000 0.445 220 P HA 0.248 nan 4.420 nan 0.000 0.271 220 P C 0.874 178.197 177.300 0.038 0.000 1.216 220 P CA 0.562 63.652 63.100 -0.017 0.000 0.771 220 P CB 1.165 32.875 31.700 0.017 0.000 0.864 221 A N 4.151 127.052 122.820 0.134 0.000 1.923 221 A HA -0.323 3.997 4.320 0.000 0.000 0.222 221 A C 1.696 179.617 177.584 0.562 0.000 1.258 221 A CA 2.142 54.439 52.037 0.434 0.000 0.670 221 A CB -1.547 17.746 19.000 0.487 0.000 0.834 221 A HN 0.645 nan 8.150 nan 0.000 0.470 222 Q N -0.057 119.838 119.800 0.159 0.000 2.466 222 Q HA 0.100 4.440 4.340 0.000 0.000 0.210 222 Q C -0.003 176.113 176.000 0.194 0.000 0.961 222 Q CA 0.380 56.199 55.803 0.026 0.000 0.953 222 Q CB -0.223 28.327 28.738 -0.313 0.000 1.011 222 Q HN 0.564 nan 8.270 nan 0.000 0.516 223 T N 1.340 116.069 114.554 0.292 0.000 2.902 223 T HA 0.099 4.449 4.350 0.000 0.000 0.301 223 T C 0.348 175.263 174.700 0.359 0.000 1.012 223 T CA -0.225 62.012 62.100 0.228 0.000 1.151 223 T CB 0.667 69.545 68.868 0.017 0.000 0.946 223 T HN 0.361 nan 8.240 nan 0.000 0.542 224 S N 2.519 118.347 115.700 0.212 0.000 2.564 224 S HA 0.372 4.842 4.470 0.000 0.000 0.278 224 S C 1.668 176.401 174.600 0.222 0.000 1.333 224 S CA -0.463 57.840 58.200 0.171 0.000 1.048 224 S CB 0.951 64.206 63.200 0.091 0.000 0.900 224 S HN 0.774 nan 8.310 nan 0.000 0.505 225 A N 2.534 125.397 122.820 0.072 0.000 1.917 225 A HA -0.115 4.205 4.320 0.000 0.000 0.219 225 A C 2.046 179.751 177.584 0.202 0.000 1.182 225 A CA 1.969 53.999 52.037 -0.012 0.000 0.633 225 A CB -1.203 17.431 19.000 -0.609 0.000 0.819 225 A HN 0.910 nan 8.150 nan 0.000 0.448 226 E N 0.370 120.626 120.200 0.093 0.000 2.033 226 E HA -0.200 4.150 4.350 0.000 0.000 0.199 226 E C 1.663 178.339 176.600 0.127 0.000 1.011 226 E CA 1.696 58.154 56.400 0.097 0.000 0.815 226 E CB -0.382 29.353 29.700 0.059 0.000 0.755 226 E HN 0.579 nan 8.360 nan 0.000 0.451 227 D N -0.620 119.853 120.400 0.121 0.000 2.182 227 D HA -0.124 4.516 4.640 0.000 0.000 0.201 227 D C 1.883 178.258 176.300 0.124 0.000 0.986 227 D CA 0.607 54.670 54.000 0.106 0.000 0.847 227 D CB -0.179 40.672 40.800 0.085 0.000 0.942 227 D HN 0.015 nan 8.370 nan 0.000 0.467 228 V N 0.581 120.613 119.914 0.197 0.000 2.244 228 V HA -0.195 3.925 4.120 0.000 0.000 0.244 228 V C 2.567 178.760 176.094 0.164 0.000 1.042 228 V CA 1.080 63.495 62.300 0.192 0.000 1.006 228 V CB -0.446 31.608 31.823 0.386 0.000 0.641 228 V HN 0.235 nan 8.190 nan 0.000 0.446 229 L N -0.371 120.996 121.223 0.239 0.000 2.089 229 L HA -0.294 4.046 4.340 0.000 0.000 0.213 229 L C 2.494 179.446 176.870 0.136 0.000 1.079 229 L CA 1.793 56.748 54.840 0.192 0.000 0.758 229 L CB -0.785 41.403 42.059 0.214 0.000 0.891 229 L HN 0.335 nan 8.230 nan 0.000 0.433 230 K N -0.201 120.273 120.400 0.123 0.000 2.360 230 K HA -0.121 4.199 4.320 0.000 0.000 0.201 230 K C 1.869 178.528 176.600 0.097 0.000 1.046 230 K CA 1.088 57.434 56.287 0.098 0.000 0.940 230 K CB 0.003 32.554 32.500 0.085 0.000 0.748 230 K HN 0.380 nan 8.250 nan 0.000 0.465 231 M N -0.352 119.314 119.600 0.111 0.000 2.502 231 M HA 0.033 4.513 4.480 0.000 0.000 0.243 231 M C -0.528 175.875 176.300 0.171 0.000 1.130 231 M CA 0.119 55.502 55.300 0.138 0.000 1.055 231 M CB -0.024 32.669 32.600 0.156 0.000 1.457 231 M HN 0.037 nan 8.290 nan 0.000 0.488 232 N N 1.046 119.831 118.700 0.142 0.000 2.573 232 N HA -0.102 4.638 4.740 0.000 0.000 0.280 232 N C -2.780 172.844 175.510 0.191 0.000 1.187 232 N CA 0.043 53.188 53.050 0.158 0.000 0.717 232 N CB -0.888 37.685 38.487 0.143 0.000 0.899 232 N HN 0.212 nan 8.380 nan 0.000 0.546 233 P HA 0.230 nan 4.420 nan 0.000 0.286 233 P C -0.044 177.302 177.300 0.078 0.000 1.261 233 P CA -0.363 62.734 63.100 -0.005 0.000 0.821 233 P CB 0.933 32.550 31.700 -0.138 0.000 1.013 234 D N 0.461 120.901 120.400 0.067 0.000 2.317 234 D HA 0.124 4.764 4.640 0.000 0.000 0.211 234 D C 0.997 177.267 176.300 -0.051 0.000 0.966 234 D CA 1.161 55.247 54.000 0.142 0.000 0.876 234 D CB 0.299 41.203 40.800 0.173 0.000 0.927 234 D HN 0.607 nan 8.370 nan 0.000 0.519 235 G N -0.176 108.558 108.800 -0.109 0.000 2.387 235 G HA2 0.453 4.413 3.960 0.000 0.000 0.294 235 G HA3 0.453 4.413 3.960 0.000 0.000 0.294 235 G C -1.750 173.153 174.900 0.006 0.000 1.509 235 G CA -0.850 44.200 45.100 -0.085 0.000 0.806 235 G HN -0.018 nan 8.290 nan 0.000 0.546 236 I N 0.270 120.873 120.570 0.054 0.000 2.474 236 I HA 0.637 4.807 4.170 0.000 0.000 0.294 236 I C -1.007 175.203 176.117 0.155 0.000 1.005 236 I CA -0.829 60.466 61.300 -0.009 0.000 1.113 236 I CB 2.152 39.946 38.000 -0.344 0.000 1.289 236 I HN 0.433 nan 8.210 nan 0.000 0.436 237 F N 6.685 126.630 119.950 -0.008 0.000 2.507 237 F HA 0.666 5.193 4.527 0.000 0.000 0.325 237 F C -1.296 174.445 175.800 -0.098 0.000 1.116 237 F CA -0.879 57.058 58.000 -0.105 0.000 0.930 237 F CB 1.262 40.258 39.000 -0.006 0.000 1.146 237 F HN 0.187 nan 8.300 nan 0.000 0.447 238 L N 6.284 126.755 121.223 -1.254 0.000 2.277 238 L HA 0.408 4.748 4.340 0.000 0.000 0.284 238 L C 0.494 176.689 176.870 -1.125 0.000 1.028 238 L CA -0.750 53.622 54.840 -0.780 0.000 0.835 238 L CB 0.959 42.814 42.059 -0.340 0.000 1.215 238 L HN 0.742 nan 8.230 nan 0.000 0.425 239 S N 3.172 118.491 115.700 -0.635 0.000 2.612 239 S HA 0.164 4.634 4.470 0.000 0.000 0.253 239 S C 0.230 174.821 174.600 -0.015 0.000 1.346 239 S CA -0.621 57.436 58.200 -0.239 0.000 0.976 239 S CB 0.562 63.742 63.200 -0.033 0.000 0.949 239 S HN 0.763 nan 8.310 nan 0.000 0.584 240 N N 0.356 119.077 118.700 0.036 0.000 2.434 240 N HA 0.611 5.351 4.740 0.000 0.000 0.266 240 N C 0.026 175.581 175.510 0.076 0.000 1.223 240 N CA -0.181 52.889 53.050 0.033 0.000 0.972 240 N CB 0.832 39.385 38.487 0.110 0.000 1.207 240 N HN 1.043 nan 8.380 nan 0.000 0.525 241 G N -0.895 107.925 108.800 0.033 0.000 2.355 241 G HA2 0.356 4.316 3.960 0.000 0.000 0.296 241 G HA3 0.356 4.316 3.960 0.000 0.000 0.296 241 G C -3.310 171.585 174.900 -0.009 0.000 1.507 241 G CA -0.867 44.252 45.100 0.031 0.000 0.823 241 G HN 0.476 nan 8.290 nan 0.000 0.569 242 P HA 0.498 nan 4.420 nan 0.000 0.275 242 P C 1.110 178.415 177.300 0.008 0.000 1.270 242 P CA 1.247 64.361 63.100 0.024 0.000 0.791 242 P CB 0.485 32.221 31.700 0.060 0.000 1.089 243 G N -0.305 108.531 108.800 0.061 0.000 2.692 243 G HA2 -0.203 3.758 3.960 0.000 0.000 0.248 243 G HA3 -0.203 3.758 3.960 0.000 0.000 0.248 243 G C -0.620 174.135 174.900 -0.241 0.000 1.340 243 G CA -0.034 45.081 45.100 0.025 0.000 0.896 243 G HN 0.720 nan 8.290 nan 0.000 0.570 244 D N 0.712 120.839 120.400 -0.456 0.000 2.345 244 D HA 0.429 5.069 4.640 0.000 0.000 0.247 244 D C -0.466 175.428 176.300 -0.677 0.000 1.108 244 D CA -1.511 51.855 54.000 -1.056 0.000 0.894 244 D CB 1.477 41.898 40.800 -0.631 0.000 1.203 244 D HN 0.055 nan 8.370 nan 0.000 0.430 245 P HA 0.051 nan 4.420 nan 0.000 0.222 245 P C 0.989 178.020 177.300 -0.449 0.000 1.157 245 P CA 0.570 63.357 63.100 -0.522 0.000 0.816 245 P CB 0.156 31.571 31.700 -0.475 0.000 0.813 246 A N 2.257 124.833 122.820 -0.407 0.000 1.869 246 A HA -0.146 4.174 4.320 0.000 0.000 0.218 246 A C -0.271 177.152 177.584 -0.268 0.000 1.203 246 A CA 2.487 54.346 52.037 -0.298 0.000 0.638 246 A CB -2.525 16.343 19.000 -0.220 0.000 0.831 246 A HN 0.238 nan 8.150 nan 0.000 0.450 247 P HA 0.039 nan 4.420 nan 0.000 0.251 247 P C -0.265 176.903 177.300 -0.221 0.000 1.251 247 P CA 0.317 63.309 63.100 -0.179 0.000 0.763 247 P CB -0.789 30.838 31.700 -0.123 0.000 1.067 248 C N 2.123 121.196 119.300 -0.378 0.000 2.874 248 C HA 0.062 4.522 4.460 0.000 0.000 0.523 248 C C 1.960 176.463 174.990 -0.812 0.000 1.234 248 C CA -0.517 58.090 59.018 -0.686 0.000 1.485 248 C CB -1.819 25.452 27.740 -0.781 0.000 1.916 248 C HN 0.379 nan 8.230 nan 0.000 0.630 249 D N 1.705 121.836 120.400 -0.448 0.000 2.154 249 D HA -0.326 4.314 4.640 0.000 0.000 0.190 249 D C 1.490 177.611 176.300 -0.298 0.000 1.003 249 D CA 2.242 56.075 54.000 -0.280 0.000 0.849 249 D CB -0.855 39.889 40.800 -0.094 0.000 0.942 249 D HN 0.674 nan 8.370 nan 0.000 0.446 250 Y N -0.201 120.047 120.300 -0.087 0.000 2.241 250 Y HA 0.069 4.619 4.550 0.000 0.000 0.286 250 Y C 2.621 178.465 175.900 -0.094 0.000 1.166 250 Y CA 1.152 59.215 58.100 -0.063 0.000 1.203 250 Y CB -0.932 37.526 38.460 -0.004 0.000 0.977 250 Y HN 0.150 nan 8.280 nan 0.000 0.529 251 A N 0.818 123.284 122.820 -0.590 0.000 1.943 251 A HA 0.089 4.409 4.320 0.000 0.000 0.213 251 A C 2.110 179.461 177.584 -0.388 0.000 1.181 251 A CA 0.941 52.730 52.037 -0.414 0.000 0.653 251 A CB -0.853 17.785 19.000 -0.605 0.000 0.833 251 A HN 0.485 nan 8.150 nan 0.000 0.451 252 I N -0.237 120.083 120.570 -0.416 0.000 2.226 252 I HA -0.225 3.945 4.170 0.000 0.000 0.245 252 I C 2.583 178.551 176.117 -0.249 0.000 1.100 252 I CA 1.722 62.830 61.300 -0.320 0.000 1.374 252 I CB -0.637 37.179 38.000 -0.307 0.000 1.057 252 I HN 0.199 nan 8.210 nan 0.000 0.413 253 T N 0.700 115.121 114.554 -0.223 0.000 2.622 253 T HA -0.208 4.142 4.350 0.000 0.000 0.266 253 T C 2.091 176.645 174.700 -0.242 0.000 1.047 253 T CA 1.729 63.720 62.100 -0.183 0.000 1.159 253 T CB -0.419 68.374 68.868 -0.125 0.000 0.863 253 T HN 0.486 nan 8.240 nan 0.000 0.422 254 A N 0.583 123.237 122.820 -0.277 0.000 1.978 254 A HA -0.059 4.261 4.320 0.000 0.000 0.220 254 A C 2.256 179.380 177.584 -0.767 0.000 1.170 254 A CA 1.353 53.098 52.037 -0.487 0.000 0.636 254 A CB -0.795 18.011 19.000 -0.324 0.000 0.810 254 A HN 0.532 nan 8.150 nan 0.000 0.448 255 I N -0.937 119.408 120.570 -0.376 0.000 2.252 255 I HA -0.272 3.898 4.170 0.000 0.000 0.245 255 I C 2.708 178.736 176.117 -0.148 0.000 1.102 255 I CA 1.368 62.588 61.300 -0.135 0.000 1.385 255 I CB -0.256 37.673 38.000 -0.119 0.000 1.064 255 I HN 0.388 nan 8.210 nan 0.000 0.414 256 Q N 0.282 119.963 119.800 -0.197 0.000 2.135 256 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 256 Q C 2.128 178.046 176.000 -0.136 0.000 0.981 256 Q CA 1.674 57.392 55.803 -0.142 0.000 0.856 256 Q CB 0.023 28.674 28.738 -0.144 0.000 0.902 256 Q HN 0.259 nan 8.270 nan 0.000 0.425 257 K N -0.193 120.054 120.400 -0.255 0.000 2.002 257 K HA -0.128 4.192 4.320 0.000 0.000 0.209 257 K C 1.609 178.137 176.600 -0.120 0.000 1.048 257 K CA 1.382 57.518 56.287 -0.252 0.000 0.930 257 K CB -0.241 31.985 32.500 -0.457 0.000 0.714 257 K HN 0.091 nan 8.250 nan 0.000 0.438 258 F N 0.905 120.849 119.950 -0.010 0.000 2.126 258 F HA -0.137 4.390 4.527 0.000 0.000 0.299 258 F C 1.752 177.545 175.800 -0.012 0.000 1.096 258 F CA 0.981 58.977 58.000 -0.006 0.000 1.255 258 F CB -0.877 38.116 39.000 -0.013 0.000 0.997 258 F HN -0.045 nan 8.300 nan 0.000 0.479 259 L N -0.389 120.918 121.223 0.140 0.000 2.633 259 L HA -0.143 4.197 4.340 0.000 0.000 0.235 259 L C 1.914 178.818 176.870 0.056 0.000 1.163 259 L CA 0.912 55.798 54.840 0.076 0.000 0.859 259 L CB -0.588 41.490 42.059 0.031 0.000 0.973 259 L HN 0.251 nan 8.230 nan 0.000 0.451 260 E N -0.683 119.550 120.200 0.055 0.000 2.340 260 E HA -0.035 4.315 4.350 0.000 0.000 0.194 260 E C 1.165 177.806 176.600 0.067 0.000 0.996 260 E CA 0.457 56.884 56.400 0.044 0.000 0.869 260 E CB 0.411 30.125 29.700 0.024 0.000 0.835 260 E HN 0.462 nan 8.360 nan 0.000 0.493 261 T N -1.699 112.911 114.554 0.094 0.000 2.849 261 T HA 0.138 4.489 4.350 0.000 0.000 0.276 261 T C 0.495 175.250 174.700 0.091 0.000 0.971 261 T CA -0.677 61.487 62.100 0.107 0.000 0.949 261 T CB 1.243 70.193 68.868 0.137 0.000 1.093 261 T HN -0.294 nan 8.240 nan 0.000 0.545 262 D N -0.127 120.336 120.400 0.106 0.000 2.395 262 D HA 0.310 4.950 4.640 0.000 0.000 0.213 262 D C 0.427 176.680 176.300 -0.079 0.000 1.110 262 D CA -0.124 53.941 54.000 0.107 0.000 0.835 262 D CB -0.051 40.883 40.800 0.223 0.000 0.965 262 D HN 0.542 nan 8.370 nan 0.000 0.505 263 I N 2.664 123.087 120.570 -0.245 0.000 2.648 263 I HA 0.070 4.240 4.170 0.000 0.000 0.284 263 I C -2.016 173.893 176.117 -0.347 0.000 1.153 263 I CA -1.392 59.519 61.300 -0.648 0.000 1.426 263 I CB 0.326 38.087 38.000 -0.399 0.000 1.381 263 I HN -0.332 nan 8.210 nan 0.000 0.571 264 P HA 0.173 nan 4.420 nan 0.000 0.276 264 P C -0.701 176.682 177.300 0.139 0.000 1.235 264 P CA -0.014 63.064 63.100 -0.035 0.000 0.772 264 P CB 0.948 32.647 31.700 -0.002 0.000 0.871 265 V N 5.074 125.083 119.914 0.157 0.000 2.588 265 V HA 0.524 4.644 4.120 0.000 0.000 0.304 265 V C -0.713 175.381 176.094 0.000 0.000 1.042 265 V CA -0.473 61.867 62.300 0.068 0.000 0.877 265 V CB 1.717 33.531 31.823 -0.014 0.000 0.996 265 V HN 0.398 nan 8.190 nan 0.000 0.425 266 F N 3.175 122.819 119.950 -0.510 0.000 2.561 266 F HA 0.893 5.420 4.527 0.000 0.000 0.313 266 F C 0.108 175.514 175.800 -0.657 0.000 1.126 266 F CA -0.812 56.674 58.000 -0.856 0.000 0.918 266 F CB 2.033 40.065 39.000 -1.614 0.000 1.199 266 F HN 0.600 nan 8.300 nan 0.000 0.444 267 G N 5.413 113.534 108.800 -1.132 0.000 2.519 267 G HA2 0.682 4.643 3.960 0.000 0.000 0.307 267 G HA3 0.682 4.643 3.960 0.000 0.000 0.307 267 G C -1.883 172.348 174.900 -1.116 0.000 1.266 267 G CA -0.801 43.635 45.100 -1.107 0.000 0.970 267 G HN 0.671 nan 8.290 nan 0.000 0.481 268 I N 1.602 121.679 120.570 -0.823 0.000 2.439 268 I HA 0.340 4.510 4.170 0.000 0.000 0.285 268 I C 0.870 176.728 176.117 -0.431 0.000 1.021 268 I CA -0.074 60.889 61.300 -0.561 0.000 1.091 268 I CB 1.748 39.533 38.000 -0.359 0.000 1.242 268 I HN 0.833 nan 8.210 nan 0.000 0.439 269 S N 4.226 119.654 115.700 -0.453 0.000 4.157 269 S HA -0.315 4.155 4.470 0.000 0.000 0.578 269 S C 1.075 175.536 174.600 -0.231 0.000 1.867 269 S CA 1.916 59.880 58.200 -0.393 0.000 4.249 269 S CB -1.005 61.960 63.200 -0.392 0.000 0.208 269 S HN 0.700 nan 8.310 nan 0.000 0.457 270 L N 2.730 123.831 121.223 -0.203 0.000 2.042 270 L HA 0.165 4.505 4.340 0.000 0.000 0.210 270 L C 2.522 179.204 176.870 -0.315 0.000 1.076 270 L CA 3.012 57.714 54.840 -0.231 0.000 0.749 270 L CB -1.256 40.682 42.059 -0.202 0.000 0.893 270 L HN 0.709 nan 8.230 nan 0.000 0.432 271 G N -2.045 106.573 108.800 -0.303 0.000 2.462 271 G HA2 -0.376 3.584 3.960 0.000 0.000 0.220 271 G HA3 -0.376 3.584 3.960 0.000 0.000 0.220 271 G C 1.438 176.116 174.900 -0.371 0.000 1.121 271 G CA 1.071 45.952 45.100 -0.366 0.000 0.758 271 G HN 0.685 nan 8.290 nan 0.000 0.559 272 H N 0.338 119.152 119.070 -0.427 0.000 2.299 272 H HA 0.003 4.559 4.556 0.000 0.000 0.302 272 H C 2.590 177.733 175.328 -0.308 0.000 1.078 272 H CA 2.047 57.871 56.048 -0.374 0.000 1.323 272 H CB -0.279 29.251 29.762 -0.386 0.000 1.381 272 H HN 0.379 nan 8.280 nan 0.000 0.498 273 Q N 0.152 119.693 119.800 -0.431 0.000 2.096 273 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 273 Q C 2.569 178.320 176.000 -0.416 0.000 0.982 273 Q CA 1.860 57.394 55.803 -0.448 0.000 0.850 273 Q CB -0.084 28.476 28.738 -0.297 0.000 0.901 273 Q HN 0.493 nan 8.270 nan 0.000 0.422 274 L N -0.044 120.927 121.223 -0.420 0.000 2.056 274 L HA -0.188 4.152 4.340 0.000 0.000 0.207 274 L C 2.355 179.017 176.870 -0.347 0.000 1.078 274 L CA 0.541 55.126 54.840 -0.425 0.000 0.749 274 L CB -0.468 41.266 42.059 -0.542 0.000 0.901 274 L HN 0.279 nan 8.230 nan 0.000 0.433 275 L N 0.369 121.395 121.223 -0.330 0.000 2.012 275 L HA -0.185 4.155 4.340 0.000 0.000 0.210 275 L C 2.641 179.367 176.870 -0.239 0.000 1.073 275 L CA 2.086 56.772 54.840 -0.256 0.000 0.748 275 L CB -0.704 41.207 42.059 -0.246 0.000 0.891 275 L HN 0.145 nan 8.230 nan 0.000 0.431 276 A N -0.388 122.246 122.820 -0.311 0.000 1.883 276 A HA -0.187 4.133 4.320 0.000 0.000 0.217 276 A C 2.262 179.719 177.584 -0.213 0.000 1.186 276 A CA 2.119 53.994 52.037 -0.270 0.000 0.624 276 A CB -1.003 17.778 19.000 -0.365 0.000 0.822 276 A HN 0.529 nan 8.150 nan 0.000 0.444 277 L N -0.680 120.399 121.223 -0.240 0.000 1.989 277 L HA -0.238 4.102 4.340 0.000 0.000 0.211 277 L C 3.078 179.843 176.870 -0.176 0.000 1.071 277 L CA 1.306 56.022 54.840 -0.207 0.000 0.749 277 L CB -0.622 41.291 42.059 -0.244 0.000 0.890 277 L HN 0.422 nan 8.230 nan 0.000 0.431 278 A N -0.846 121.859 122.820 -0.192 0.000 2.084 278 A HA -0.194 4.126 4.320 0.000 0.000 0.221 278 A C 2.256 179.770 177.584 -0.117 0.000 1.161 278 A CA 2.127 54.069 52.037 -0.159 0.000 0.653 278 A CB -0.507 18.392 19.000 -0.167 0.000 0.802 278 A HN 0.464 nan 8.150 nan 0.000 0.457 279 S N -1.833 113.800 115.700 -0.112 0.000 2.575 279 S HA 0.398 4.868 4.470 0.000 0.000 0.215 279 S C 1.259 175.816 174.600 -0.072 0.000 0.966 279 S CA 0.632 58.786 58.200 -0.077 0.000 0.911 279 S CB 0.241 63.404 63.200 -0.062 0.000 0.780 279 S HN 1.663 nan 8.310 nan 0.000 0.514 280 G N 1.162 109.908 108.800 -0.090 0.000 2.131 280 G HA2 -0.114 3.847 3.960 0.000 0.000 0.223 280 G HA3 -0.114 3.847 3.960 0.000 0.000 0.223 280 G C 0.110 174.964 174.900 -0.077 0.000 0.990 280 G CA -0.091 44.962 45.100 -0.078 0.000 0.671 280 G HN 0.818 nan 8.290 nan 0.000 0.521 281 A N -0.459 122.304 122.820 -0.095 0.000 2.248 281 A HA 0.850 5.170 4.320 0.000 0.000 0.316 281 A C 0.402 177.925 177.584 -0.101 0.000 1.101 281 A CA -0.384 51.599 52.037 -0.090 0.000 0.875 281 A CB 0.908 19.850 19.000 -0.097 0.000 1.207 281 A HN 0.262 nan 8.150 nan 0.000 0.504 282 K N 0.286 120.634 120.400 -0.086 0.000 2.208 282 K HA 0.577 4.897 4.320 0.000 0.000 0.247 282 K C -0.556 175.996 176.600 -0.080 0.000 0.953 282 K CA -0.353 55.886 56.287 -0.080 0.000 0.837 282 K CB 1.837 34.304 32.500 -0.055 0.000 1.131 282 K HN 0.864 nan 8.250 nan 0.000 0.431 283 T N -2.208 112.302 114.554 -0.072 0.000 2.912 283 T HA 0.658 5.009 4.350 0.000 0.000 0.288 283 T C -0.052 174.661 174.700 0.022 0.000 1.030 283 T CA -0.776 61.300 62.100 -0.040 0.000 1.020 283 T CB 1.344 70.169 68.868 -0.072 0.000 1.056 283 T HN 0.404 nan 8.240 nan 0.000 0.480 284 V N -0.891 119.062 119.914 0.064 0.000 3.078 284 V HA 0.765 4.885 4.120 0.000 0.000 0.311 284 V C -0.686 175.455 176.094 0.078 0.000 1.138 284 V CA -1.385 60.952 62.300 0.062 0.000 1.007 284 V CB 1.817 33.638 31.823 -0.004 0.000 1.045 284 V HN 1.149 nan 8.190 nan 0.000 0.432 285 K N 2.386 122.754 120.400 -0.053 0.000 2.183 285 K HA 0.672 4.992 4.320 0.000 0.000 0.274 285 K C -0.204 176.211 176.600 -0.308 0.000 1.009 285 K CA -0.661 55.383 56.287 -0.406 0.000 0.888 285 K CB 1.385 33.545 32.500 -0.566 0.000 1.078 285 K HN 0.832 nan 8.250 nan 0.000 0.459 286 M N 2.733 122.112 119.600 -0.370 0.000 2.197 286 M HA 0.125 4.605 4.480 0.000 0.000 0.305 286 M C 1.471 177.619 176.300 -0.253 0.000 1.162 286 M CA -0.056 55.058 55.300 -0.309 0.000 1.099 286 M CB 0.620 32.964 32.600 -0.428 0.000 1.430 286 M HN 0.610 nan 8.290 nan 0.000 0.481 287 K N 0.907 121.179 120.400 -0.213 0.000 2.009 287 K HA -0.167 4.153 4.320 0.000 0.000 0.210 287 K C 0.985 177.610 176.600 0.042 0.000 1.049 287 K CA 2.199 58.444 56.287 -0.070 0.000 0.929 287 K CB 0.080 32.581 32.500 0.002 0.000 0.714 287 K HN 0.737 nan 8.250 nan 0.000 0.440 288 F N -3.070 116.847 119.950 -0.055 0.000 2.975 288 F HA 0.410 4.937 4.527 0.000 0.000 0.366 288 F C 0.352 176.104 175.800 -0.079 0.000 1.071 288 F CA 0.027 58.008 58.000 -0.032 0.000 1.102 288 F CB 0.187 39.222 39.000 0.059 0.000 1.176 288 F HN 0.173 nan 8.300 nan 0.000 0.545 289 G N 1.423 109.897 108.800 -0.544 0.000 2.693 289 G HA2 -0.181 3.780 3.960 0.000 0.000 0.226 289 G HA3 -0.181 3.780 3.960 0.000 0.000 0.226 289 G C -1.133 173.415 174.900 -0.587 0.000 1.354 289 G CA -0.226 44.472 45.100 -0.671 0.000 0.873 289 G HN 0.820 nan 8.290 nan 0.000 0.562 290 H N 0.185 118.689 119.070 -0.943 0.000 2.708 290 H HA 0.567 5.123 4.556 0.000 0.000 0.320 290 H C -0.858 174.033 175.328 -0.727 0.000 0.991 290 H CA -0.609 55.065 56.048 -0.624 0.000 1.243 290 H CB 1.146 30.566 29.762 -0.569 0.000 1.446 290 H HN 0.594 nan 8.280 nan 0.000 0.502 291 H N 2.256 121.375 119.070 0.082 0.000 2.991 291 H HA 0.557 5.113 4.556 0.000 0.000 0.304 291 H C 0.149 175.575 175.328 0.162 0.000 1.040 291 H CA -0.514 55.597 56.048 0.105 0.000 1.410 291 H CB 1.698 31.505 29.762 0.075 0.000 1.529 291 H HN 0.946 nan 8.280 nan 0.000 0.509 292 G N 0.279 109.242 108.800 0.272 0.000 2.325 292 G HA2 0.403 4.363 3.960 0.000 0.000 0.295 292 G HA3 0.403 4.363 3.960 0.000 0.000 0.295 292 G C -0.320 174.707 174.900 0.212 0.000 1.274 292 G CA -0.250 45.004 45.100 0.256 0.000 0.857 292 G HN 0.641 nan 8.290 nan 0.000 0.499 293 G N -0.466 108.449 108.800 0.192 0.000 4.110 293 G HA2 0.398 4.358 3.960 0.000 0.000 0.292 293 G HA3 0.398 4.358 3.960 0.000 0.000 0.292 293 G C 0.321 175.302 174.900 0.136 0.000 1.020 293 G CA 0.738 45.929 45.100 0.153 0.000 0.808 293 G HN 1.038 nan 8.290 nan 0.000 0.474 294 N N -1.027 117.769 118.700 0.161 0.000 2.241 294 N HA 0.095 4.835 4.740 0.000 0.000 0.238 294 N C -0.367 175.140 175.510 -0.004 0.000 1.244 294 N CA -0.648 52.467 53.050 0.108 0.000 0.880 294 N CB -0.519 38.063 38.487 0.158 0.000 1.179 294 N HN 0.300 nan 8.380 nan 0.000 0.513 295 H N 2.874 121.883 119.070 -0.100 0.000 2.944 295 H HA 0.228 4.784 4.556 0.000 0.000 0.278 295 H C -2.187 172.886 175.328 -0.424 0.000 1.083 295 H CA -1.240 54.557 56.048 -0.419 0.000 1.479 295 H CB 0.945 30.592 29.762 -0.191 0.000 1.486 295 H HN 0.128 nan 8.280 nan 0.000 0.493 296 P HA 0.026 nan 4.420 nan 0.000 0.282 296 P C -1.027 176.223 177.300 -0.083 0.000 1.262 296 P CA -0.126 62.797 63.100 -0.294 0.000 0.773 296 P CB 1.427 32.910 31.700 -0.362 0.000 0.879 297 V N 4.364 124.313 119.914 0.058 0.000 2.588 297 V HA 0.381 4.501 4.120 0.000 0.000 0.304 297 V C 0.337 176.535 176.094 0.173 0.000 1.042 297 V CA -0.744 61.649 62.300 0.154 0.000 0.877 297 V CB 2.031 33.997 31.823 0.238 0.000 0.996 297 V HN 0.474 nan 8.190 nan 0.000 0.425 298 K N 2.642 123.143 120.400 0.167 0.000 2.156 298 K HA 0.355 4.675 4.320 0.000 0.000 0.271 298 K C -0.600 176.101 176.600 0.168 0.000 0.995 298 K CA -0.570 55.799 56.287 0.137 0.000 0.890 298 K CB 1.226 33.771 32.500 0.074 0.000 1.073 298 K HN 0.751 nan 8.250 nan 0.000 0.454 299 D N 4.966 125.425 120.400 0.100 0.000 2.468 299 D HA -0.012 4.628 4.640 0.000 0.000 0.218 299 D C 1.273 177.491 176.300 -0.137 0.000 1.155 299 D CA -0.430 53.485 54.000 -0.143 0.000 0.924 299 D CB 0.834 41.617 40.800 -0.029 0.000 1.029 299 D HN 0.423 nan 8.370 nan 0.000 0.515 300 V N 2.117 121.941 119.914 -0.150 0.000 2.453 300 V HA -0.262 3.858 4.120 0.000 0.000 0.252 300 V C 1.854 177.899 176.094 -0.081 0.000 1.068 300 V CA 1.688 63.940 62.300 -0.080 0.000 1.070 300 V CB -0.691 31.099 31.823 -0.056 0.000 0.664 300 V HN 0.365 nan 8.190 nan 0.000 0.461 301 E N 0.511 120.637 120.200 -0.123 0.000 2.017 301 E HA -0.164 4.186 4.350 0.000 0.000 0.193 301 E C 2.335 178.890 176.600 -0.076 0.000 0.997 301 E CA 1.891 58.230 56.400 -0.102 0.000 0.804 301 E CB -0.171 29.449 29.700 -0.134 0.000 0.757 301 E HN 0.644 nan 8.360 nan 0.000 0.448 302 K N -0.399 119.955 120.400 -0.077 0.000 2.314 302 K HA 0.021 4.342 4.320 0.000 0.000 0.198 302 K C 0.259 176.840 176.600 -0.031 0.000 1.045 302 K CA 0.530 56.787 56.287 -0.050 0.000 0.988 302 K CB 0.257 32.730 32.500 -0.045 0.000 0.783 302 K HN 0.029 nan 8.250 nan 0.000 0.484 303 N N 0.090 118.771 118.700 -0.031 0.000 2.783 303 N HA -0.141 4.599 4.740 0.000 0.000 0.247 303 N C -1.167 174.343 175.510 0.000 0.000 1.089 303 N CA 0.676 53.718 53.050 -0.013 0.000 0.690 303 N CB -1.259 37.222 38.487 -0.010 0.000 0.991 303 N HN 0.079 nan 8.380 nan 0.000 0.552 304 V N -2.859 117.059 119.914 0.007 0.000 2.815 304 V HA 0.911 5.031 4.120 0.000 0.000 0.314 304 V C 0.509 176.627 176.094 0.039 0.000 1.064 304 V CA -0.856 61.455 62.300 0.019 0.000 0.952 304 V CB 2.238 34.071 31.823 0.016 0.000 1.020 304 V HN -0.041 nan 8.190 nan 0.000 0.439 305 V N 4.649 124.585 119.914 0.036 0.000 2.630 305 V HA 0.631 4.751 4.120 0.000 0.000 0.305 305 V C 0.135 176.256 176.094 0.046 0.000 1.046 305 V CA -0.485 61.841 62.300 0.043 0.000 0.934 305 V CB 1.686 33.522 31.823 0.021 0.000 1.003 305 V HN 0.996 nan 8.190 nan 0.000 0.451 306 M N 4.567 124.204 119.600 0.061 0.000 2.530 306 M HA 0.622 5.102 4.480 0.000 0.000 0.307 306 M C -1.388 174.942 176.300 0.049 0.000 1.161 306 M CA -0.782 54.552 55.300 0.058 0.000 0.903 306 M CB 2.402 35.042 32.600 0.066 0.000 1.711 306 M HN 0.220 nan 8.290 nan 0.000 0.451 307 I N 2.857 123.453 120.570 0.043 0.000 2.325 307 I HA 0.383 4.553 4.170 0.000 0.000 0.291 307 I C 0.470 176.636 176.117 0.082 0.000 1.019 307 I CA 0.099 61.418 61.300 0.033 0.000 1.302 307 I CB 0.904 38.916 38.000 0.021 0.000 1.401 307 I HN 0.834 nan 8.210 nan 0.000 0.485 308 T N 2.526 117.145 114.554 0.108 0.000 2.907 308 T HA 0.835 5.185 4.350 0.000 0.000 0.290 308 T C -0.327 174.476 174.700 0.170 0.000 1.066 308 T CA -0.940 61.258 62.100 0.163 0.000 1.012 308 T CB 2.194 71.191 68.868 0.215 0.000 1.184 308 T HN 0.612 nan 8.240 nan 0.000 0.522 309 A N 1.807 124.746 122.820 0.199 0.000 2.289 309 A HA 0.665 4.985 4.320 0.000 0.000 0.298 309 A C -0.145 177.577 177.584 0.230 0.000 1.208 309 A CA -0.647 51.505 52.037 0.192 0.000 0.845 309 A CB 0.355 19.464 19.000 0.182 0.000 1.125 309 A HN 0.693 nan 8.150 nan 0.000 0.517 310 Q N 1.269 121.180 119.800 0.185 0.000 2.394 310 Q HA 0.468 4.808 4.340 0.000 0.000 0.273 310 Q C -1.360 174.726 176.000 0.143 0.000 1.089 310 Q CA -0.663 55.259 55.803 0.199 0.000 0.812 310 Q CB 2.299 31.098 28.738 0.101 0.000 1.353 310 Q HN 0.758 nan 8.270 nan 0.000 0.438 311 N N 1.435 120.234 118.700 0.165 0.000 3.111 311 N HA 0.098 4.838 4.740 0.000 0.000 0.200 311 N C -2.167 173.366 175.510 0.039 0.000 1.464 311 N CA -0.188 52.880 53.050 0.031 0.000 0.758 311 N CB 0.164 38.596 38.487 -0.092 0.000 1.548 311 N HN 0.759 nan 8.380 nan 0.000 0.595 312 H N -1.953 116.928 119.070 -0.314 0.000 3.038 312 H HA 0.609 5.165 4.556 0.000 0.000 0.362 312 H C 0.457 175.622 175.328 -0.273 0.000 1.167 312 H CA -1.039 54.892 56.048 -0.195 0.000 1.197 312 H CB 1.338 30.999 29.762 -0.168 0.000 1.840 312 H HN 0.087 nan 8.280 nan 0.000 0.540 313 G N 1.530 110.277 108.800 -0.088 0.000 2.921 313 G HA2 0.185 4.145 3.960 0.000 0.000 0.213 313 G HA3 0.185 4.145 3.960 0.000 0.000 0.213 313 G C -0.512 174.146 174.900 -0.403 0.000 1.143 313 G CA -0.013 44.939 45.100 -0.246 0.000 0.764 313 G HN 0.373 nan 8.290 nan 0.000 0.542 314 F N -0.109 119.793 119.950 -0.080 0.000 2.575 314 F HA 0.784 5.311 4.527 0.000 0.000 0.330 314 F C 0.340 176.127 175.800 -0.023 0.000 1.056 314 F CA -0.823 57.137 58.000 -0.067 0.000 0.964 314 F CB 2.321 41.280 39.000 -0.069 0.000 1.258 314 F HN 0.096 nan 8.300 nan 0.000 0.484 315 A N 0.224 123.124 122.820 0.134 0.000 2.593 315 A HA 0.760 5.080 4.320 0.000 0.000 0.290 315 A C -1.893 175.699 177.584 0.013 0.000 1.126 315 A CA -0.733 51.338 52.037 0.056 0.000 0.695 315 A CB 1.231 20.228 19.000 -0.005 0.000 1.290 315 A HN 0.432 nan 8.150 nan 0.000 0.414 316 V N 1.961 121.875 119.914 -0.001 0.000 2.432 316 V HA 0.238 4.358 4.120 0.000 0.000 0.275 316 V C -0.276 175.805 176.094 -0.023 0.000 1.043 316 V CA -0.297 61.973 62.300 -0.051 0.000 0.925 316 V CB 1.293 33.048 31.823 -0.113 0.000 0.985 316 V HN 0.835 nan 8.190 nan 0.000 0.466 317 D N 3.746 124.126 120.400 -0.033 0.000 2.346 317 D HA 0.016 4.656 4.640 0.000 0.000 0.260 317 D C 1.148 177.438 176.300 -0.015 0.000 1.252 317 D CA 0.245 54.233 54.000 -0.020 0.000 0.895 317 D CB 1.070 41.856 40.800 -0.023 0.000 1.097 317 D HN 0.755 nan 8.370 nan 0.000 0.489 318 E N 3.130 123.330 120.200 0.001 0.000 2.153 318 E HA -0.210 4.140 4.350 0.000 0.000 0.194 318 E C 1.396 177.998 176.600 0.002 0.000 0.988 318 E CA 0.892 57.297 56.400 0.009 0.000 0.811 318 E CB 0.150 29.864 29.700 0.023 0.000 0.746 318 E HN 0.531 nan 8.360 nan 0.000 0.466 319 A N 0.428 123.248 122.820 -0.001 0.000 2.168 319 A HA -0.083 4.237 4.320 0.000 0.000 0.215 319 A C 2.124 179.703 177.584 -0.009 0.000 1.152 319 A CA 1.528 53.563 52.037 -0.003 0.000 0.716 319 A CB -0.438 18.560 19.000 -0.002 0.000 0.794 319 A HN 0.407 nan 8.150 nan 0.000 0.465 320 T N -3.306 111.239 114.554 -0.016 0.000 3.105 320 T HA 0.374 4.725 4.350 0.000 0.000 0.253 320 T C 0.210 174.894 174.700 -0.026 0.000 1.047 320 T CA -0.423 61.663 62.100 -0.023 0.000 0.944 320 T CB -0.419 68.429 68.868 -0.032 0.000 1.016 320 T HN -0.001 nan 8.240 nan 0.000 0.544 321 L N 4.352 125.563 121.223 -0.020 0.000 2.513 321 L HA 0.332 4.672 4.340 0.000 0.000 0.272 321 L C -1.891 174.971 176.870 -0.014 0.000 1.187 321 L CA -1.684 53.144 54.840 -0.019 0.000 0.895 321 L CB 0.132 42.188 42.059 -0.005 0.000 1.147 321 L HN 0.160 nan 8.230 nan 0.000 0.483 322 P HA 0.131 nan 4.420 nan 0.000 0.275 322 P C 0.116 177.415 177.300 -0.001 0.000 1.228 322 P CA -0.363 62.729 63.100 -0.013 0.000 0.786 322 P CB 0.793 32.482 31.700 -0.019 0.000 0.927 323 A N 3.445 126.265 122.820 0.001 0.000 1.986 323 A HA -0.256 4.064 4.320 0.000 0.000 0.220 323 A C 1.682 179.275 177.584 0.014 0.000 1.171 323 A CA 2.136 54.177 52.037 0.006 0.000 0.640 323 A CB -1.683 17.319 19.000 0.004 0.000 0.811 323 A HN 0.827 nan 8.150 nan 0.000 0.451 324 N N -1.347 117.363 118.700 0.016 0.000 2.571 324 N HA 0.153 4.893 4.740 0.000 0.000 0.189 324 N C -0.009 175.529 175.510 0.046 0.000 1.154 324 N CA 0.050 53.117 53.050 0.029 0.000 0.907 324 N CB -0.152 38.350 38.487 0.024 0.000 0.977 324 N HN 0.428 nan 8.380 nan 0.000 0.449 325 L N 1.643 122.889 121.223 0.039 0.000 2.349 325 L HA 0.401 4.741 4.340 0.000 0.000 0.278 325 L C -0.337 176.569 176.870 0.060 0.000 0.996 325 L CA -1.054 53.820 54.840 0.056 0.000 0.825 325 L CB 1.647 43.721 42.059 0.026 0.000 1.243 325 L HN 0.286 nan 8.230 nan 0.000 0.412 326 R N 3.151 123.705 120.500 0.091 0.000 2.532 326 R HA 0.633 4.973 4.340 0.000 0.000 0.295 326 R C -1.324 175.035 176.300 0.098 0.000 0.968 326 R CA -0.694 55.450 56.100 0.073 0.000 0.916 326 R CB 1.816 32.144 30.300 0.046 0.000 1.124 326 R HN 0.289 nan 8.270 nan 0.000 0.463 327 V N 3.581 123.536 119.914 0.070 0.000 2.470 327 V HA 0.050 4.170 4.120 0.000 0.000 0.276 327 V C 1.371 177.505 176.094 0.066 0.000 1.040 327 V CA 0.371 62.720 62.300 0.081 0.000 1.008 327 V CB 0.935 32.792 31.823 0.057 0.000 0.990 327 V HN 1.102 nan 8.190 nan 0.000 0.477 328 T N 1.022 115.647 114.554 0.118 0.000 3.034 328 T HA 0.199 4.549 4.350 0.000 0.000 0.248 328 T C 0.421 174.971 174.700 -0.250 0.000 1.040 328 T CA 0.275 62.377 62.100 0.003 0.000 1.107 328 T CB 0.116 69.085 68.868 0.169 0.000 0.932 328 T HN 0.668 nan 8.240 nan 0.000 0.474 329 H N -0.074 119.081 119.070 0.142 0.000 2.996 329 H HA 0.757 5.313 4.556 0.000 0.000 0.368 329 H C -1.172 174.207 175.328 0.085 0.000 1.185 329 H CA -0.859 55.276 56.048 0.146 0.000 1.160 329 H CB 1.874 31.814 29.762 0.297 0.000 1.820 329 H HN 0.094 nan 8.280 nan 0.000 0.547 330 K N 0.546 121.062 120.400 0.194 0.000 2.435 330 K HA 0.503 4.823 4.320 0.000 0.000 0.251 330 K C -0.622 176.060 176.600 0.136 0.000 0.954 330 K CA -1.018 55.345 56.287 0.128 0.000 0.820 330 K CB 2.777 35.335 32.500 0.097 0.000 1.292 330 K HN 0.500 nan 8.250 nan 0.000 0.436 331 S N 1.492 117.280 115.700 0.147 0.000 2.548 331 S HA 0.114 4.584 4.470 0.000 0.000 0.277 331 S C 0.699 175.399 174.600 0.167 0.000 1.315 331 S CA -0.494 57.833 58.200 0.212 0.000 1.050 331 S CB 0.370 63.807 63.200 0.396 0.000 0.918 331 S HN 0.497 nan 8.310 nan 0.000 0.497 332 L N 4.830 126.105 121.223 0.087 0.000 2.509 332 L HA 0.300 4.640 4.340 0.000 0.000 0.222 332 L C 1.342 178.293 176.870 0.134 0.000 1.123 332 L CA 0.907 55.780 54.840 0.055 0.000 0.856 332 L CB -1.082 40.964 42.059 -0.023 0.000 0.985 332 L HN 0.701 nan 8.230 nan 0.000 0.456 333 F N 0.498 120.417 119.950 -0.052 0.000 2.179 333 F HA -0.050 4.477 4.527 0.000 0.000 0.292 333 F C 1.860 177.666 175.800 0.010 0.000 1.089 333 F CA 1.300 59.223 58.000 -0.128 0.000 1.295 333 F CB -0.391 38.333 39.000 -0.461 0.000 1.041 333 F HN 0.333 nan 8.300 nan 0.000 0.487 334 D N -3.386 117.190 120.400 0.293 0.000 2.514 334 D HA 0.258 4.898 4.640 0.000 0.000 0.225 334 D C 1.508 177.905 176.300 0.161 0.000 1.159 334 D CA 0.795 54.917 54.000 0.204 0.000 0.823 334 D CB 0.119 41.047 40.800 0.212 0.000 1.097 334 D HN 0.270 nan 8.370 nan 0.000 0.519 335 G N 0.585 109.488 108.800 0.172 0.000 2.157 335 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 335 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 335 G C 0.529 175.498 174.900 0.115 0.000 0.979 335 G CA 0.442 45.616 45.100 0.124 0.000 0.650 335 G HN 0.811 nan 8.290 nan 0.000 0.529 336 T N -1.187 113.455 114.554 0.147 0.000 2.860 336 T HA 0.593 4.943 4.350 0.000 0.000 0.299 336 T C 0.683 175.432 174.700 0.081 0.000 1.045 336 T CA -0.239 61.922 62.100 0.103 0.000 1.071 336 T CB 1.987 70.907 68.868 0.087 0.000 0.985 336 T HN 1.010 nan 8.240 nan 0.000 0.537 337 L N 2.005 123.257 121.223 0.049 0.000 2.455 337 L HA 0.203 4.544 4.340 0.000 0.000 0.272 337 L C 1.134 177.978 176.870 -0.043 0.000 1.174 337 L CA 0.626 55.492 54.840 0.044 0.000 0.869 337 L CB 0.336 42.436 42.059 0.068 0.000 1.130 337 L HN 0.725 nan 8.230 nan 0.000 0.474 338 Q N 3.378 123.134 119.800 -0.072 0.000 2.210 338 Q HA 0.386 4.726 4.340 0.000 0.000 0.252 338 Q C 0.098 175.848 176.000 -0.417 0.000 0.811 338 Q CA 0.520 56.106 55.803 -0.362 0.000 0.953 338 Q CB 1.555 30.141 28.738 -0.253 0.000 1.136 338 Q HN 0.818 nan 8.270 nan 0.000 0.491 339 G N 1.326 110.164 108.800 0.063 0.000 2.742 339 G HA2 0.641 4.601 3.960 0.000 0.000 0.296 339 G HA3 0.641 4.601 3.960 0.000 0.000 0.296 339 G C -1.112 174.001 174.900 0.355 0.000 1.436 339 G CA -0.530 44.760 45.100 0.315 0.000 0.928 339 G HN 0.084 nan 8.290 nan 0.000 0.520 340 I N -1.370 119.424 120.570 0.372 0.000 3.006 340 I HA 0.722 4.892 4.170 0.000 0.000 0.306 340 I C -1.817 174.512 176.117 0.353 0.000 1.250 340 I CA -1.156 60.318 61.300 0.290 0.000 0.996 340 I CB 2.905 41.018 38.000 0.187 0.000 1.261 340 I HN 0.583 nan 8.210 nan 0.000 0.442 341 H N 2.972 122.164 119.070 0.204 0.000 2.806 341 H HA 0.517 5.073 4.556 0.000 0.000 0.367 341 H C -1.247 174.164 175.328 0.138 0.000 1.136 341 H CA -0.772 55.414 56.048 0.230 0.000 1.178 341 H CB 2.672 32.555 29.762 0.202 0.000 1.718 341 H HN 0.552 nan 8.280 nan 0.000 0.540 342 R N 2.032 122.795 120.500 0.438 0.000 2.316 342 R HA 0.068 4.408 4.340 0.000 0.000 0.314 342 R C 1.177 177.656 176.300 0.298 0.000 1.069 342 R CA 0.371 56.638 56.100 0.279 0.000 0.959 342 R CB 0.513 30.920 30.300 0.179 0.000 0.987 342 R HN 0.849 nan 8.270 nan 0.000 0.446 343 T N -1.306 113.334 114.554 0.143 0.000 2.833 343 T HA -0.175 4.175 4.350 0.000 0.000 0.269 343 T C 0.976 175.711 174.700 0.060 0.000 1.054 343 T CA 1.581 63.719 62.100 0.063 0.000 1.135 343 T CB 0.014 68.902 68.868 0.034 0.000 0.869 343 T HN 0.611 nan 8.240 nan 0.000 0.466 344 D N -0.188 120.259 120.400 0.080 0.000 2.407 344 D HA 0.140 4.780 4.640 0.000 0.000 0.208 344 D C 0.575 176.929 176.300 0.090 0.000 1.083 344 D CA -0.082 53.959 54.000 0.068 0.000 0.844 344 D CB 0.320 41.151 40.800 0.052 0.000 0.967 344 D HN 0.221 nan 8.370 nan 0.000 0.506 345 K N 0.641 121.120 120.400 0.131 0.000 2.482 345 K HA 0.363 4.683 4.320 0.000 0.000 0.257 345 K C -2.756 173.960 176.600 0.194 0.000 0.969 345 K CA -1.871 54.495 56.287 0.131 0.000 0.842 345 K CB 2.375 34.932 32.500 0.096 0.000 1.359 345 K HN -0.252 nan 8.250 nan 0.000 0.441 346 P HA 0.165 nan 4.420 nan 0.000 0.225 346 P C -1.219 176.143 177.300 0.103 0.000 1.768 346 P CA 0.016 63.204 63.100 0.146 0.000 0.943 346 P CB -0.145 31.602 31.700 0.079 0.000 1.936 347 A N 1.993 124.853 122.820 0.067 0.000 2.455 347 A HA 0.812 5.132 4.320 0.000 0.000 0.300 347 A C -1.024 176.530 177.584 -0.051 0.000 1.040 347 A CA -0.664 51.405 52.037 0.053 0.000 0.697 347 A CB 1.381 20.408 19.000 0.045 0.000 1.265 347 A HN 0.270 nan 8.150 nan 0.000 0.407 348 F N 0.305 120.098 119.950 -0.262 0.000 2.668 348 F HA 0.854 5.382 4.527 0.000 0.000 0.309 348 F C -0.344 175.524 175.800 0.113 0.000 1.117 348 F CA -0.417 57.484 58.000 -0.164 0.000 0.951 348 F CB 1.553 40.366 39.000 -0.312 0.000 1.323 348 F HN 0.821 nan 8.300 nan 0.000 0.451 349 S N 1.216 116.883 115.700 -0.054 0.000 2.607 349 S HA 0.810 5.280 4.470 0.000 0.000 0.273 349 S C -1.939 172.727 174.600 0.111 0.000 1.148 349 S CA -0.720 57.403 58.200 -0.129 0.000 0.833 349 S CB 2.464 65.606 63.200 -0.097 0.000 1.130 349 S HN 0.971 nan 8.310 nan 0.000 0.470 350 F N 1.066 120.840 119.950 -0.294 0.000 2.561 350 F HA 0.561 5.089 4.527 0.000 0.000 0.313 350 F C 0.880 176.254 175.800 -0.710 0.000 1.126 350 F CA -0.861 56.874 58.000 -0.441 0.000 0.918 350 F CB 2.518 41.327 39.000 -0.320 0.000 1.199 350 F HN 0.780 nan 8.300 nan 0.000 0.444 351 Q N 3.486 122.342 119.800 -1.573 0.000 2.123 351 Q HA 0.211 4.551 4.340 0.000 0.000 0.199 351 Q C 1.076 176.379 176.000 -1.162 0.000 0.966 351 Q CA 1.454 56.409 55.803 -1.412 0.000 0.845 351 Q CB -0.303 27.615 28.738 -1.367 0.000 0.907 351 Q HN 0.871 nan 8.270 nan 0.000 0.439 352 G N -0.860 107.102 108.800 -1.396 0.000 2.516 352 G HA2 0.108 4.068 3.960 0.000 0.000 0.276 352 G HA3 0.108 4.068 3.960 0.000 0.000 0.276 352 G C -0.842 173.843 174.900 -0.358 0.000 1.390 352 G CA -0.468 44.263 45.100 -0.616 0.000 1.050 352 G HN 0.451 nan 8.290 nan 0.000 0.519 353 H N 0.421 119.560 119.070 0.116 0.000 2.786 353 H HA 0.203 4.759 4.556 0.000 0.000 0.284 353 H C -1.655 173.787 175.328 0.191 0.000 1.104 353 H CA -1.332 54.797 56.048 0.135 0.000 1.339 353 H CB 2.117 31.933 29.762 0.091 0.000 1.427 353 H HN 0.214 nan 8.280 nan 0.000 0.497 354 P HA -0.189 nan 4.420 nan 0.000 0.219 354 P C 1.504 179.036 177.300 0.387 0.000 1.146 354 P CA 1.081 64.281 63.100 0.167 0.000 0.808 354 P CB 0.406 32.020 31.700 -0.143 0.000 0.779 355 E N -0.066 120.402 120.200 0.446 0.000 2.481 355 E HA 0.022 4.372 4.350 0.000 0.000 0.195 355 E C 1.088 177.814 176.600 0.210 0.000 1.047 355 E CA 0.768 57.387 56.400 0.365 0.000 0.867 355 E CB -0.746 29.154 29.700 0.333 0.000 0.858 355 E HN 0.051 nan 8.360 nan 0.000 0.513 356 A N 1.304 124.270 122.820 0.243 0.000 5.395 356 A HA -0.374 3.947 4.320 0.000 0.000 0.332 356 A C 0.927 178.579 177.584 0.114 0.000 1.754 356 A CA 2.630 54.783 52.037 0.194 0.000 0.716 356 A CB -1.914 17.227 19.000 0.235 0.000 1.411 356 A HN 1.037 nan 8.150 nan 0.000 0.398 357 S N -0.790 114.967 115.700 0.094 0.000 3.578 357 S HA -0.038 4.432 4.470 0.000 0.000 0.449 357 S C -1.790 172.816 174.600 0.010 0.000 0.853 357 S CA 0.897 59.115 58.200 0.031 0.000 1.348 357 S CB -0.959 62.248 63.200 0.013 0.000 0.907 357 S HN 1.076 nan 8.310 nan 0.000 0.627 358 P HA 0.789 nan 4.420 nan 0.000 0.281 358 P C 0.616 177.957 177.300 0.069 0.000 1.281 358 P CA 0.716 63.829 63.100 0.022 0.000 0.811 358 P CB 0.976 32.675 31.700 -0.002 0.000 1.154 359 G N -0.863 107.984 108.800 0.077 0.000 2.381 359 G HA2 0.066 4.026 3.960 0.000 0.000 0.672 359 G HA3 0.066 4.026 3.960 0.000 0.000 0.672 359 G C -3.212 171.763 174.900 0.126 0.000 1.324 359 G CA -0.928 44.232 45.100 0.099 0.000 0.975 359 G HN 0.520 nan 8.290 nan 0.000 0.593 360 P HA 0.229 nan 4.420 nan 0.000 0.267 360 P C 0.179 177.614 177.300 0.224 0.000 1.200 360 P CA 0.164 63.306 63.100 0.071 0.000 0.772 360 P CB 0.103 31.840 31.700 0.061 0.000 0.855 361 H N -0.096 119.018 119.070 0.074 0.000 2.526 361 H HA 0.008 4.564 4.556 0.000 0.000 0.274 361 H C 0.613 175.986 175.328 0.075 0.000 0.999 361 H CA -0.218 55.881 56.048 0.084 0.000 1.157 361 H CB 0.098 29.906 29.762 0.078 0.000 1.407 361 H HN 0.408 nan 8.280 nan 0.000 0.568 362 D N 1.581 122.085 120.400 0.172 0.000 2.158 362 D HA -0.163 4.477 4.640 0.000 0.000 0.197 362 D C 2.056 178.395 176.300 0.066 0.000 0.995 362 D CA 1.234 55.296 54.000 0.104 0.000 0.846 362 D CB -0.068 40.776 40.800 0.073 0.000 0.941 362 D HN 0.440 nan 8.370 nan 0.000 0.456 363 A N 0.115 122.970 122.820 0.059 0.000 2.251 363 A HA 0.384 4.704 4.320 0.000 0.000 0.209 363 A C 2.088 179.660 177.584 -0.020 0.000 1.187 363 A CA 0.853 52.849 52.037 -0.069 0.000 0.823 363 A CB -0.260 18.661 19.000 -0.132 0.000 0.846 363 A HN 0.169 nan 8.150 nan 0.000 0.486 364 A N 1.152 124.043 122.820 0.119 0.000 2.024 364 A HA -0.011 4.309 4.320 0.000 0.000 0.220 364 A C -0.113 177.615 177.584 0.240 0.000 1.164 364 A CA 1.503 53.692 52.037 0.254 0.000 0.643 364 A CB -1.221 17.904 19.000 0.209 0.000 0.806 364 A HN 0.426 nan 8.150 nan 0.000 0.451 365 P HA -0.109 nan 4.420 nan 0.000 0.223 365 P C 1.235 178.571 177.300 0.061 0.000 1.144 365 P CA 0.624 63.774 63.100 0.084 0.000 0.783 365 P CB -0.137 31.585 31.700 0.036 0.000 0.771 366 L N -2.663 118.538 121.223 -0.036 0.000 2.187 366 L HA -0.170 4.170 4.340 0.000 0.000 0.213 366 L C 2.110 178.894 176.870 -0.142 0.000 1.100 366 L CA 1.490 56.265 54.840 -0.108 0.000 0.765 366 L CB -0.851 41.025 42.059 -0.305 0.000 0.904 366 L HN -0.083 nan 8.230 nan 0.000 0.437 367 F N -0.227 119.713 119.950 -0.018 0.000 2.206 367 F HA -0.191 4.337 4.527 0.000 0.000 0.298 367 F C 2.308 178.129 175.800 0.035 0.000 1.090 367 F CA 1.201 59.202 58.000 0.001 0.000 1.323 367 F CB -0.471 38.565 39.000 0.061 0.000 1.028 367 F HN 0.148 nan 8.300 nan 0.000 0.492 368 D N -1.046 119.490 120.400 0.227 0.000 2.123 368 D HA -0.255 4.385 4.640 0.000 0.000 0.196 368 D C 2.040 178.394 176.300 0.091 0.000 0.992 368 D CA 1.722 55.800 54.000 0.130 0.000 0.833 368 D CB -0.777 40.081 40.800 0.096 0.000 0.954 368 D HN 0.306 nan 8.370 nan 0.000 0.455 369 H N 0.168 119.207 119.070 -0.052 0.000 2.390 369 H HA -0.170 4.386 4.556 0.000 0.000 0.298 369 H C 1.800 177.040 175.328 -0.146 0.000 1.106 369 H CA 1.131 57.068 56.048 -0.186 0.000 1.297 369 H CB -0.572 28.923 29.762 -0.444 0.000 1.375 369 H HN 0.059 nan 8.280 nan 0.000 0.509 370 F N 0.892 120.647 119.950 -0.326 0.000 2.113 370 F HA -0.127 4.401 4.527 0.000 0.000 0.297 370 F C 2.159 177.812 175.800 -0.246 0.000 1.103 370 F CA 0.997 58.832 58.000 -0.276 0.000 1.248 370 F CB -0.645 38.230 39.000 -0.208 0.000 0.999 370 F HN 0.154 nan 8.300 nan 0.000 0.475 371 I N 0.356 120.776 120.570 -0.250 0.000 2.208 371 I HA -0.276 3.894 4.170 0.000 0.000 0.245 371 I C 2.383 178.285 176.117 -0.359 0.000 1.097 371 I CA 1.395 62.440 61.300 -0.425 0.000 1.363 371 I CB -1.408 36.459 38.000 -0.222 0.000 1.051 371 I HN 0.277 nan 8.210 nan 0.000 0.413 372 E N 0.945 121.027 120.200 -0.196 0.000 2.070 372 E HA -0.222 4.128 4.350 0.000 0.000 0.197 372 E C 2.454 178.965 176.600 -0.150 0.000 1.004 372 E CA 1.218 57.546 56.400 -0.120 0.000 0.805 372 E CB -0.053 29.636 29.700 -0.018 0.000 0.744 372 E HN 0.437 nan 8.360 nan 0.000 0.451 373 L N 0.494 121.587 121.223 -0.217 0.000 2.012 373 L HA -0.227 4.113 4.340 0.000 0.000 0.210 373 L C 2.501 179.299 176.870 -0.119 0.000 1.073 373 L CA 1.083 55.829 54.840 -0.158 0.000 0.748 373 L CB -0.407 41.545 42.059 -0.178 0.000 0.891 373 L HN 0.229 nan 8.230 nan 0.000 0.431 374 I N -0.638 119.761 120.570 -0.285 0.000 2.439 374 I HA -0.223 3.947 4.170 0.000 0.000 0.251 374 I C 2.379 178.362 176.117 -0.223 0.000 1.139 374 I CA 1.082 62.200 61.300 -0.304 0.000 1.438 374 I CB -0.216 37.367 38.000 -0.695 0.000 1.085 374 I HN 0.305 nan 8.210 nan 0.000 0.427 375 E N 0.531 120.564 120.200 -0.279 0.000 2.046 375 E HA -0.269 4.081 4.350 0.000 0.000 0.190 375 E C 2.179 178.767 176.600 -0.021 0.000 0.982 375 E CA 0.943 57.267 56.400 -0.128 0.000 0.800 375 E CB -0.079 29.573 29.700 -0.080 0.000 0.756 375 E HN 0.450 nan 8.360 nan 0.000 0.449 376 Q N 0.191 119.981 119.800 -0.017 0.000 2.170 376 Q HA -0.225 4.115 4.340 0.000 0.000 0.203 376 Q C 1.884 177.914 176.000 0.050 0.000 0.976 376 Q CA 1.253 57.067 55.803 0.018 0.000 0.858 376 Q CB -0.164 28.588 28.738 0.023 0.000 0.907 376 Q HN 0.441 nan 8.270 nan 0.000 0.433 377 Y N 0.565 120.835 120.300 -0.051 0.000 2.314 377 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 377 Y C 1.929 177.823 175.900 -0.009 0.000 1.129 377 Y CA 1.233 59.316 58.100 -0.028 0.000 1.201 377 Y CB 0.218 38.653 38.460 -0.042 0.000 0.999 377 Y HN 0.024 nan 8.280 nan 0.000 0.541 378 R N 0.022 120.463 120.500 -0.099 0.000 2.161 378 R HA -0.022 4.318 4.340 0.000 0.000 0.213 378 R C 2.164 178.403 176.300 -0.103 0.000 1.055 378 R CA 0.786 56.809 56.100 -0.127 0.000 0.996 378 R CB -0.036 30.285 30.300 0.035 0.000 0.901 378 R HN 0.220 nan 8.270 nan 0.000 0.456 379 K N -0.045 120.318 120.400 -0.061 0.000 2.097 379 K HA -0.046 4.274 4.320 0.000 0.000 0.206 379 K C 0.531 177.087 176.600 -0.073 0.000 1.049 379 K CA 1.180 57.441 56.287 -0.042 0.000 0.933 379 K CB 0.086 32.576 32.500 -0.017 0.000 0.717 379 K HN 0.127 nan 8.250 nan 0.000 0.442 380 T N 0.000 114.483 114.554 -0.118 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.014 62.100 -0.142 0.000 1.349 380 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658