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 1cs0_1_B 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 DIPVFGIXLG 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 0.000 176.119 176.117 0.004 0.000 1.063 2 I CA 0.000 61.301 61.300 0.002 0.000 1.566 2 I CB 0.000 38.000 38.000 0.000 0.000 1.214 3 K N 5.530 125.933 120.400 0.005 0.000 2.478 3 K HA 0.542 4.863 4.320 0.000 0.000 0.236 3 K C -0.360 176.246 176.600 0.011 0.000 1.021 3 K CA -0.469 55.822 56.287 0.007 0.000 1.010 3 K CB 1.384 33.887 32.500 0.005 0.000 1.331 3 K HN 0.575 nan 8.250 nan 0.000 0.470 4 S N 1.222 116.931 115.700 0.016 0.000 2.584 4 S HA 0.530 5.000 4.470 0.000 0.000 0.270 4 S C -0.143 174.472 174.600 0.025 0.000 1.346 4 S CA -0.701 57.515 58.200 0.027 0.000 1.018 4 S CB 1.230 64.453 63.200 0.037 0.000 0.899 4 S HN 0.634 nan 8.310 nan 0.000 0.542 5 A N 1.030 123.871 122.820 0.035 0.000 2.547 5 A HA 0.720 5.040 4.320 0.000 0.000 0.297 5 A C -1.377 176.228 177.584 0.034 0.000 1.056 5 A CA -0.695 51.355 52.037 0.023 0.000 0.688 5 A CB 1.183 20.186 19.000 0.004 0.000 1.282 5 A HN 0.794 nan 8.150 nan 0.000 0.400 6 L N 1.736 122.965 121.223 0.010 0.000 2.409 6 L HA 0.962 5.302 4.340 0.000 0.000 0.262 6 L C -1.833 175.013 176.870 -0.041 0.000 0.992 6 L CA -0.693 54.129 54.840 -0.031 0.000 0.817 6 L CB 2.067 44.119 42.059 -0.011 0.000 1.350 6 L HN 0.956 nan 8.230 nan 0.000 0.411 7 L N 4.899 126.098 121.223 -0.040 0.000 2.409 7 L HA 0.865 5.205 4.340 0.000 0.000 0.272 7 L C -1.676 175.234 176.870 0.067 0.000 0.980 7 L CA -0.298 54.541 54.840 -0.002 0.000 0.826 7 L CB 2.114 44.147 42.059 -0.042 0.000 1.268 7 L HN 0.462 nan 8.230 nan 0.000 0.407 8 V N 5.635 125.570 119.914 0.035 0.000 2.540 8 V HA 0.521 4.641 4.120 0.000 0.000 0.302 8 V C 0.015 176.145 176.094 0.060 0.000 1.035 8 V CA -0.620 61.712 62.300 0.054 0.000 0.873 8 V CB 1.628 33.456 31.823 0.009 0.000 0.992 8 V HN 0.701 nan 8.190 nan 0.000 0.428 9 L N 2.073 123.356 121.223 0.099 0.000 2.375 9 L HA 0.489 4.830 4.340 0.000 0.000 0.268 9 L C 1.613 178.519 176.870 0.059 0.000 1.058 9 L CA -0.477 54.411 54.840 0.079 0.000 0.803 9 L CB 1.086 43.215 42.059 0.117 0.000 1.212 9 L HN 0.675 nan 8.230 nan 0.000 0.451 10 E N 0.972 121.206 120.200 0.056 0.000 2.169 10 E HA -0.281 4.069 4.350 0.000 0.000 0.202 10 E C 0.949 177.577 176.600 0.047 0.000 1.016 10 E CA 2.019 58.453 56.400 0.057 0.000 0.817 10 E CB 0.062 29.803 29.700 0.067 0.000 0.736 10 E HN 0.772 nan 8.360 nan 0.000 0.462 11 D N -1.393 119.035 120.400 0.048 0.000 2.363 11 D HA -0.014 4.626 4.640 0.000 0.000 0.226 11 D C 1.227 177.541 176.300 0.023 0.000 1.020 11 D CA 0.904 54.926 54.000 0.036 0.000 0.892 11 D CB 0.131 40.954 40.800 0.038 0.000 0.900 11 D HN 0.258 nan 8.370 nan 0.000 0.531 12 G N -0.557 108.258 108.800 0.024 0.000 2.176 12 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 12 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 12 G C 0.336 175.226 174.900 -0.017 0.000 0.979 12 G CA 0.263 45.368 45.100 0.007 0.000 0.641 12 G HN 0.443 nan 8.290 nan 0.000 0.530 13 T N 2.459 117.006 114.554 -0.012 0.000 2.769 13 T HA 0.455 4.805 4.350 0.000 0.000 0.293 13 T C 0.438 175.049 174.700 -0.147 0.000 0.931 13 T CA 0.343 62.386 62.100 -0.094 0.000 1.139 13 T CB 0.875 69.725 68.868 -0.029 0.000 0.881 13 T HN 0.541 nan 8.240 nan 0.000 0.532 14 Q N 2.382 121.999 119.800 -0.305 0.000 2.235 14 Q HA 0.595 4.936 4.340 0.000 0.000 0.256 14 Q C -1.115 174.473 176.000 -0.688 0.000 0.951 14 Q CA -0.660 54.935 55.803 -0.347 0.000 0.890 14 Q CB 1.591 30.161 28.738 -0.279 0.000 1.279 14 Q HN 0.579 nan 8.270 nan 0.000 0.444 15 F N 1.208 120.945 119.950 -0.355 0.000 2.612 15 F HA 0.278 4.805 4.527 0.000 0.000 0.332 15 F C -0.254 175.341 175.800 -0.343 0.000 1.167 15 F CA -0.806 57.047 58.000 -0.246 0.000 0.970 15 F CB 1.329 40.241 39.000 -0.146 0.000 1.234 15 F HN 0.441 nan 8.300 nan 0.000 0.453 16 H N 2.442 121.565 119.070 0.088 0.000 2.519 16 H HA 0.666 5.222 4.556 0.000 0.000 0.316 16 H C 0.213 175.566 175.328 0.043 0.000 1.065 16 H CA -0.335 55.741 56.048 0.047 0.000 1.264 16 H CB 1.686 31.450 29.762 0.004 0.000 1.413 16 H HN 0.869 nan 8.280 nan 0.000 0.465 17 G N 2.095 110.969 108.800 0.123 0.000 3.137 17 G HA2 0.355 4.315 3.960 0.000 0.000 0.196 17 G HA3 0.355 4.315 3.960 0.000 0.000 0.196 17 G C -0.913 174.014 174.900 0.045 0.000 1.135 17 G CA -0.790 44.351 45.100 0.069 0.000 0.803 17 G HN 0.493 nan 8.290 nan 0.000 0.619 18 R N -0.257 120.253 120.500 0.017 0.000 2.534 18 R HA 0.668 5.008 4.340 0.000 0.000 0.301 18 R C -0.357 175.941 176.300 -0.003 0.000 0.961 18 R CA -0.448 55.657 56.100 0.008 0.000 0.871 18 R CB 1.711 32.011 30.300 0.001 0.000 1.170 18 R HN 0.715 nan 8.270 nan 0.000 0.446 19 A N 4.741 127.562 122.820 0.000 0.000 2.488 19 A HA 0.267 4.587 4.320 0.000 0.000 0.249 19 A C 0.823 178.403 177.584 -0.007 0.000 1.083 19 A CA -0.321 51.714 52.037 -0.005 0.000 0.768 19 A CB -0.301 18.699 19.000 -0.000 0.000 1.017 19 A HN 0.892 nan 8.150 nan 0.000 0.496 20 I N -0.162 120.402 120.570 -0.010 0.000 4.338 20 I HA 0.483 4.653 4.170 0.000 0.000 0.329 20 I C 0.684 176.802 176.117 0.002 0.000 1.378 20 I CA 0.202 61.498 61.300 -0.007 0.000 1.170 20 I CB 0.305 38.296 38.000 -0.016 0.000 1.206 20 I HN 0.557 nan 8.210 nan 0.000 0.432 21 G N 1.118 109.918 108.800 -0.000 0.000 3.264 21 G HA2 0.752 4.712 3.960 0.000 0.000 0.168 21 G HA3 0.752 4.712 3.960 0.000 0.000 0.168 21 G C -0.556 174.344 174.900 -0.001 0.000 1.145 21 G CA -0.246 44.858 45.100 0.005 0.000 0.855 21 G HN 0.297 nan 8.290 nan 0.000 0.629 22 A N -0.498 122.319 122.820 -0.005 0.000 2.466 22 A HA 0.535 4.855 4.320 0.000 0.000 0.238 22 A C 0.620 178.199 177.584 -0.008 0.000 1.074 22 A CA 0.343 52.375 52.037 -0.009 0.000 0.774 22 A CB -0.335 18.657 19.000 -0.013 0.000 1.015 22 A HN 0.593 nan 8.150 nan 0.000 0.498 23 T N 0.919 115.469 114.554 -0.007 0.000 2.897 23 T HA 0.606 4.956 4.350 0.000 0.000 0.294 23 T C 0.674 175.370 174.700 -0.006 0.000 1.004 23 T CA 0.666 62.763 62.100 -0.005 0.000 1.106 23 T CB 1.081 69.947 68.868 -0.003 0.000 0.949 23 T HN 1.793 nan 8.240 nan 0.000 0.520 24 G N 1.288 110.084 108.800 -0.006 0.000 2.350 24 G HA2 0.420 4.380 3.960 0.000 0.000 0.276 24 G HA3 0.420 4.380 3.960 0.000 0.000 0.276 24 G C -0.940 173.955 174.900 -0.008 0.000 1.313 24 G CA -0.229 44.867 45.100 -0.006 0.000 0.903 24 G HN 1.103 nan 8.290 nan 0.000 0.490 25 S N -1.089 114.605 115.700 -0.009 0.000 2.599 25 S HA 1.003 5.473 4.470 0.000 0.000 0.287 25 S C -0.389 174.198 174.600 -0.022 0.000 1.105 25 S CA 0.536 58.728 58.200 -0.013 0.000 0.899 25 S CB 1.945 65.141 63.200 -0.006 0.000 1.100 25 S HN 2.540 nan 8.310 nan 0.000 0.482 26 A N 1.364 124.161 122.820 -0.038 0.000 2.517 26 A HA 0.737 5.057 4.320 0.000 0.000 0.297 26 A C -1.397 176.131 177.584 -0.094 0.000 1.050 26 A CA -0.652 51.351 52.037 -0.057 0.000 0.694 26 A CB 1.548 20.512 19.000 -0.060 0.000 1.277 26 A HN 1.202 nan 8.150 nan 0.000 0.400 27 V N 1.081 120.915 119.914 -0.133 0.000 2.709 27 V HA 0.959 5.079 4.120 0.000 0.000 0.308 27 V C 0.549 176.326 176.094 -0.529 0.000 1.062 27 V CA 0.363 62.510 62.300 -0.255 0.000 0.901 27 V CB 1.603 33.339 31.823 -0.145 0.000 1.003 27 V HN 1.889 nan 8.190 nan 0.000 0.425 28 G N 2.643 110.975 108.800 -0.780 0.000 2.340 28 G HA2 0.449 4.409 3.960 0.000 0.000 0.299 28 G HA3 0.449 4.409 3.960 0.000 0.000 0.299 28 G C -1.584 172.913 174.900 -0.672 0.000 1.291 28 G CA -0.642 43.858 45.100 -1.000 0.000 0.841 28 G HN 0.729 nan 8.290 nan 0.000 0.500 29 E N -0.340 119.672 120.200 -0.315 0.000 2.289 29 E HA 0.475 4.825 4.350 0.000 0.000 0.278 29 E C -0.415 176.138 176.600 -0.080 0.000 1.032 29 E CA -0.482 55.885 56.400 -0.055 0.000 0.854 29 E CB 1.278 31.043 29.700 0.110 0.000 1.046 29 E HN 0.252 nan 8.360 nan 0.000 0.409 30 V N 5.935 125.811 119.914 -0.064 0.000 2.432 30 V HA 0.275 4.395 4.120 0.000 0.000 0.275 30 V C 0.190 176.243 176.094 -0.068 0.000 1.043 30 V CA -0.377 61.873 62.300 -0.083 0.000 0.925 30 V CB 0.890 32.663 31.823 -0.083 0.000 0.985 30 V HN 0.573 nan 8.190 nan 0.000 0.466 31 V N 2.892 122.729 119.914 -0.129 0.000 3.126 31 V HA 0.824 4.944 4.120 0.000 0.000 0.314 31 V C -0.818 175.184 176.094 -0.153 0.000 1.138 31 V CA -1.059 61.110 62.300 -0.218 0.000 1.034 31 V CB 2.068 33.574 31.823 -0.528 0.000 1.075 31 V HN 0.709 nan 8.190 nan 0.000 0.442 32 F N 0.572 120.419 119.950 -0.173 0.000 2.508 32 F HA 0.795 5.323 4.527 0.000 0.000 0.325 32 F C -0.676 175.109 175.800 -0.024 0.000 1.090 32 F CA -1.039 56.895 58.000 -0.110 0.000 0.945 32 F CB 1.661 40.606 39.000 -0.092 0.000 1.156 32 F HN 0.628 nan 8.300 nan 0.000 0.463 33 N N 1.596 120.406 118.700 0.183 0.000 2.346 33 N HA 0.173 4.913 4.740 0.000 0.000 0.289 33 N C 0.360 176.023 175.510 0.255 0.000 1.027 33 N CA -0.064 53.104 53.050 0.197 0.000 0.864 33 N CB 2.158 40.703 38.487 0.097 0.000 1.370 33 N HN 0.923 nan 8.380 nan 0.000 0.481 34 T N -0.963 113.773 114.554 0.304 0.000 3.160 34 T HA 0.051 4.401 4.350 0.000 0.000 0.257 34 T C 0.292 175.115 174.700 0.206 0.000 1.147 34 T CA -0.042 62.218 62.100 0.267 0.000 1.064 34 T CB -0.326 68.721 68.868 0.297 0.000 0.949 34 T HN 0.322 nan 8.240 nan 0.000 0.526 35 S N 2.117 117.930 115.700 0.189 0.000 2.509 35 S HA 0.260 4.730 4.470 0.000 0.000 0.287 35 S C 1.054 175.741 174.600 0.146 0.000 1.248 35 S CA -0.373 57.917 58.200 0.151 0.000 1.089 35 S CB 0.416 63.699 63.200 0.137 0.000 0.900 35 S HN 0.401 nan 8.310 nan 0.000 0.496 36 M N 2.005 121.651 119.600 0.077 0.000 2.394 36 M HA -0.024 4.457 4.480 0.000 0.000 0.264 36 M C 1.125 177.425 176.300 -0.001 0.000 1.073 36 M CA 0.604 55.885 55.300 -0.032 0.000 1.111 36 M CB -0.330 32.114 32.600 -0.261 0.000 1.401 36 M HN 0.797 nan 8.290 nan 0.000 0.448 37 T N -3.947 110.633 114.554 0.043 0.000 2.883 37 T HA 0.682 5.032 4.350 0.000 0.000 0.296 37 T C 0.608 175.328 174.700 0.035 0.000 1.117 37 T CA -0.119 62.011 62.100 0.050 0.000 1.006 37 T CB 2.082 70.941 68.868 -0.014 0.000 1.191 37 T HN 0.320 nan 8.240 nan 0.000 0.508 38 G N 0.535 109.292 108.800 -0.072 0.000 2.141 38 G HA2 -0.320 3.640 3.960 0.000 0.000 0.231 38 G HA3 -0.320 3.640 3.960 0.000 0.000 0.231 38 G C 0.536 175.365 174.900 -0.117 0.000 0.984 38 G CA 0.815 45.836 45.100 -0.132 0.000 0.660 38 G HN 1.438 nan 8.290 nan 0.000 0.525 39 Y N -0.764 119.531 120.300 -0.009 0.000 2.102 39 Y HA -0.239 4.312 4.550 0.000 0.000 0.280 39 Y C 2.512 178.391 175.900 -0.036 0.000 1.178 39 Y CA 2.278 60.368 58.100 -0.017 0.000 1.146 39 Y CB -0.795 37.660 38.460 -0.009 0.000 0.968 39 Y HN 0.458 nan 8.280 nan 0.000 0.504 40 Q N 0.618 120.210 119.800 -0.348 0.000 2.050 40 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 40 Q C 1.940 177.882 176.000 -0.097 0.000 0.980 40 Q CA 2.167 57.843 55.803 -0.210 0.000 0.840 40 Q CB -0.095 28.387 28.738 -0.427 0.000 0.898 40 Q HN 0.673 nan 8.270 nan 0.000 0.424 41 E N 0.400 120.521 120.200 -0.131 0.000 2.153 41 E HA -0.159 4.191 4.350 0.000 0.000 0.194 41 E C 1.825 178.452 176.600 0.044 0.000 0.988 41 E CA 1.212 57.583 56.400 -0.049 0.000 0.811 41 E CB -0.061 29.596 29.700 -0.071 0.000 0.746 41 E HN 0.427 nan 8.360 nan 0.000 0.466 42 I N 0.175 120.784 120.570 0.065 0.000 2.202 42 I HA -0.254 3.916 4.170 0.000 0.000 0.242 42 I C 2.073 178.304 176.117 0.190 0.000 1.091 42 I CA 0.841 62.241 61.300 0.167 0.000 1.368 42 I CB -0.074 37.979 38.000 0.088 0.000 1.058 42 I HN 0.125 nan 8.210 nan 0.000 0.410 43 L N 0.244 121.528 121.223 0.102 0.000 2.079 43 L HA -0.215 4.125 4.340 0.000 0.000 0.210 43 L C 2.242 179.215 176.870 0.172 0.000 1.081 43 L CA 1.937 56.840 54.840 0.105 0.000 0.752 43 L CB -0.689 41.443 42.059 0.122 0.000 0.896 43 L HN 0.427 nan 8.230 nan 0.000 0.433 44 T N -4.430 110.225 114.554 0.168 0.000 3.235 44 T HA 0.022 4.372 4.350 0.000 0.000 0.251 44 T C 0.307 175.149 174.700 0.237 0.000 1.060 44 T CA -0.414 61.810 62.100 0.207 0.000 0.949 44 T CB -0.326 68.627 68.868 0.142 0.000 1.020 44 T HN 0.014 nan 8.240 nan 0.000 0.564 45 D N 2.288 122.834 120.400 0.243 0.000 2.316 45 D HA 0.260 4.900 4.640 0.000 0.000 0.245 45 D C -1.653 174.681 176.300 0.057 0.000 1.171 45 D CA -2.662 51.411 54.000 0.122 0.000 0.856 45 D CB 1.914 42.781 40.800 0.113 0.000 1.090 45 D HN -0.036 nan 8.370 nan 0.000 0.476 46 P HA -0.096 nan 4.420 nan 0.000 0.218 46 P C 1.153 178.362 177.300 -0.151 0.000 1.148 46 P CA 0.802 63.581 63.100 -0.535 0.000 0.822 46 P CB 0.242 31.562 31.700 -0.634 0.000 0.784 47 S N -1.796 113.811 115.700 -0.155 0.000 2.465 47 S HA -0.157 4.313 4.470 0.000 0.000 0.241 47 S C 1.144 175.651 174.600 -0.154 0.000 1.000 47 S CA 0.976 59.079 58.200 -0.161 0.000 0.964 47 S CB -1.051 62.012 63.200 -0.229 0.000 0.763 47 S HN 0.237 nan 8.310 nan 0.000 0.512 48 Y N 1.666 122.022 120.300 0.094 0.000 2.529 48 Y HA 0.283 4.833 4.550 0.000 0.000 0.290 48 Y C 1.410 177.380 175.900 0.118 0.000 1.177 48 Y CA -0.814 57.345 58.100 0.098 0.000 1.305 48 Y CB -0.593 37.911 38.460 0.074 0.000 1.047 48 Y HN 0.083 nan 8.280 nan 0.000 0.522 49 S N 1.680 117.533 115.700 0.256 0.000 2.626 49 S HA -0.051 4.419 4.470 0.000 0.000 0.303 49 S C 0.990 175.706 174.600 0.194 0.000 1.256 49 S CA -0.078 58.265 58.200 0.237 0.000 1.069 49 S CB -0.020 63.318 63.200 0.230 0.000 0.807 49 S HN 0.630 nan 8.310 nan 0.000 0.500 50 R N 1.269 121.862 120.500 0.156 0.000 3.951 50 R HA -0.162 4.178 4.340 0.000 0.000 0.352 50 R C -0.430 175.905 176.300 0.058 0.000 1.178 50 R CA 1.109 57.284 56.100 0.126 0.000 0.949 50 R CB -2.182 28.273 30.300 0.258 0.000 1.452 50 R HN 0.797 nan 8.270 nan 0.000 0.540 51 Q N 0.377 120.226 119.800 0.082 0.000 2.333 51 Q HA 0.541 4.881 4.340 0.000 0.000 0.267 51 Q C -0.348 175.636 176.000 -0.026 0.000 1.012 51 Q CA -0.752 55.078 55.803 0.045 0.000 0.824 51 Q CB 2.020 30.858 28.738 0.167 0.000 1.290 51 Q HN 0.134 nan 8.270 nan 0.000 0.449 52 I N 2.848 123.359 120.570 -0.098 0.000 2.312 52 I HA 0.161 4.332 4.170 0.000 0.000 0.291 52 I C -0.505 175.517 176.117 -0.157 0.000 1.031 52 I CA -0.552 60.671 61.300 -0.127 0.000 1.293 52 I CB 1.027 38.940 38.000 -0.146 0.000 1.403 52 I HN 0.248 nan 8.210 nan 0.000 0.484 53 V N 5.802 125.600 119.914 -0.194 0.000 2.432 53 V HA 0.269 4.389 4.120 0.000 0.000 0.275 53 V C 0.329 176.308 176.094 -0.192 0.000 1.043 53 V CA -0.332 61.809 62.300 -0.264 0.000 0.925 53 V CB 1.203 32.763 31.823 -0.439 0.000 0.985 53 V HN 0.673 nan 8.190 nan 0.000 0.466 54 T N 6.907 121.365 114.554 -0.160 0.000 2.771 54 T HA 0.642 4.992 4.350 0.000 0.000 0.281 54 T C -0.322 174.345 174.700 -0.056 0.000 0.982 54 T CA -0.313 61.718 62.100 -0.116 0.000 0.978 54 T CB 0.855 69.661 68.868 -0.103 0.000 0.930 54 T HN 0.364 nan 8.240 nan 0.000 0.447 55 L N 2.967 124.156 121.223 -0.056 0.000 2.295 55 L HA 0.383 4.723 4.340 0.000 0.000 0.285 55 L C 1.950 178.820 176.870 0.001 0.000 1.035 55 L CA -0.837 54.006 54.840 0.005 0.000 0.806 55 L CB 1.436 43.506 42.059 0.018 0.000 1.214 55 L HN 0.793 nan 8.230 nan 0.000 0.426 56 T N -1.001 113.591 114.554 0.063 0.000 2.904 56 T HA -0.152 4.198 4.350 0.000 0.000 0.267 56 T C 0.638 175.362 174.700 0.040 0.000 1.059 56 T CA 0.583 62.699 62.100 0.027 0.000 1.137 56 T CB -0.247 68.658 68.868 0.062 0.000 0.879 56 T HN 0.340 nan 8.240 nan 0.000 0.467 57 Y N 5.293 125.595 120.300 0.004 0.000 2.605 57 Y HA 0.254 4.804 4.550 0.000 0.000 0.336 57 Y C -1.532 174.344 175.900 -0.039 0.000 1.111 57 Y CA -3.293 54.809 58.100 0.004 0.000 1.422 57 Y CB 0.686 39.174 38.460 0.047 0.000 1.193 57 Y HN -0.009 nan 8.280 nan 0.000 0.526 58 P HA -0.245 nan 4.420 nan 0.000 0.216 58 P C -0.235 176.609 177.300 -0.761 0.000 1.167 58 P CA 1.728 64.379 63.100 -0.748 0.000 0.914 58 P CB -0.026 31.241 31.700 -0.722 0.000 0.793 59 H N 0.012 118.570 119.070 -0.853 0.000 2.782 59 H HA 0.212 4.768 4.556 0.000 0.000 0.285 59 H C 0.171 175.392 175.328 -0.178 0.000 1.093 59 H CA -0.239 55.593 56.048 -0.359 0.000 1.410 59 H CB 0.260 29.938 29.762 -0.141 0.000 1.439 59 H HN 0.063 nan 8.280 nan 0.000 0.469 60 I N 1.993 122.490 120.570 -0.122 0.000 2.382 60 I HA 0.210 4.380 4.170 0.000 0.000 0.285 60 I C 1.191 177.001 176.117 -0.512 0.000 1.007 60 I CA -0.068 61.043 61.300 -0.314 0.000 1.142 60 I CB 1.136 38.957 38.000 -0.298 0.000 1.289 60 I HN 0.935 nan 8.210 nan 0.000 0.453 61 G N 5.150 113.471 108.800 -0.797 0.000 2.198 61 G HA2 -0.221 3.739 3.960 0.000 0.000 0.156 61 G HA3 -0.221 3.739 3.960 0.000 0.000 0.156 61 G C 0.754 175.629 174.900 -0.042 0.000 1.012 61 G CA -0.360 44.446 45.100 -0.490 0.000 0.692 61 G HN 0.453 nan 8.290 nan 0.000 0.492 62 N N 0.542 119.262 118.700 0.033 0.000 2.137 62 N HA -0.109 4.631 4.740 0.000 0.000 0.190 62 N C 2.389 177.966 175.510 0.112 0.000 1.017 62 N CA 2.145 55.244 53.050 0.082 0.000 0.859 62 N CB -0.231 38.319 38.487 0.106 0.000 1.002 62 N HN 1.078 nan 8.380 nan 0.000 0.428 63 V N -3.904 116.133 119.914 0.205 0.000 3.647 63 V HA 0.506 4.626 4.120 0.000 0.000 0.279 63 V C 1.214 177.349 176.094 0.068 0.000 1.314 63 V CA 0.260 62.620 62.300 0.101 0.000 1.125 63 V CB -0.497 31.340 31.823 0.023 0.000 0.907 63 V HN 0.331 nan 8.190 nan 0.000 0.434 64 G N 1.464 110.352 108.800 0.147 0.000 2.527 64 G HA2 -0.117 3.843 3.960 0.000 0.000 0.268 64 G HA3 -0.117 3.843 3.960 0.000 0.000 0.268 64 G C 0.141 175.045 174.900 0.007 0.000 1.175 64 G CA 0.852 45.995 45.100 0.071 0.000 0.962 64 G HN 1.851 nan 8.290 nan 0.000 0.560 65 T N -2.114 112.372 114.554 -0.115 0.000 2.843 65 T HA 0.720 5.070 4.350 0.000 0.000 0.302 65 T C -0.766 173.811 174.700 -0.205 0.000 1.232 65 T CA 0.245 62.177 62.100 -0.281 0.000 1.009 65 T CB 2.096 70.601 68.868 -0.606 0.000 1.254 65 T HN 2.443 nan 8.240 nan 0.000 0.504 66 N N -1.012 117.550 118.700 -0.229 0.000 2.745 66 N HA 0.353 5.093 4.740 0.000 0.000 0.256 66 N C -0.442 175.010 175.510 -0.097 0.000 1.268 66 N CA -0.786 52.186 53.050 -0.129 0.000 0.887 66 N CB 0.928 39.334 38.487 -0.135 0.000 1.575 66 N HN 0.354 nan 8.380 nan 0.000 0.496 67 D N 0.595 120.990 120.400 -0.008 0.000 2.182 67 D HA -0.130 4.510 4.640 0.000 0.000 0.201 67 D C 1.773 178.081 176.300 0.013 0.000 0.986 67 D CA 1.897 55.921 54.000 0.040 0.000 0.847 67 D CB -0.422 40.424 40.800 0.078 0.000 0.942 67 D HN 0.707 nan 8.370 nan 0.000 0.467 68 A N 0.701 123.504 122.820 -0.028 0.000 2.015 68 A HA -0.140 4.180 4.320 0.000 0.000 0.219 68 A C 1.286 178.777 177.584 -0.154 0.000 1.163 68 A CA 1.186 53.186 52.037 -0.061 0.000 0.646 68 A CB -0.085 18.859 19.000 -0.093 0.000 0.806 68 A HN -0.007 nan 8.150 nan 0.000 0.448 69 D N 0.640 120.922 120.400 -0.196 0.000 2.325 69 D HA 0.109 4.749 4.640 0.000 0.000 0.234 69 D C -0.179 176.042 176.300 -0.132 0.000 1.122 69 D CA 0.192 54.057 54.000 -0.223 0.000 0.850 69 D CB 0.042 40.654 40.800 -0.314 0.000 0.921 69 D HN 0.578 nan 8.370 nan 0.000 0.513 70 E N 0.699 120.872 120.200 -0.046 0.000 2.174 70 E HA 0.122 4.472 4.350 0.000 0.000 0.282 70 E C 0.658 177.286 176.600 0.046 0.000 0.992 70 E CA -0.343 56.073 56.400 0.026 0.000 0.803 70 E CB 1.577 31.335 29.700 0.097 0.000 1.090 70 E HN -0.097 nan 8.360 nan 0.000 0.396 71 E N 0.871 121.102 120.200 0.052 0.000 2.442 71 E HA -0.005 4.345 4.350 0.000 0.000 0.195 71 E C 0.510 177.148 176.600 0.064 0.000 1.030 71 E CA 0.360 56.787 56.400 0.045 0.000 0.869 71 E CB 0.411 30.127 29.700 0.027 0.000 0.857 71 E HN 0.496 nan 8.360 nan 0.000 0.505 72 S N -1.589 114.182 115.700 0.118 0.000 2.819 72 S HA 0.266 4.736 4.470 0.000 0.000 0.299 72 S C 0.793 175.506 174.600 0.189 0.000 1.192 72 S CA -0.053 58.242 58.200 0.158 0.000 0.847 72 S CB 1.145 64.459 63.200 0.190 0.000 1.224 72 S HN -0.074 nan 8.310 nan 0.000 0.537 73 S N -0.074 115.750 115.700 0.207 0.000 2.562 73 S HA 0.201 4.671 4.470 0.000 0.000 0.221 73 S C 0.568 175.275 174.600 0.178 0.000 0.975 73 S CA 0.288 58.593 58.200 0.174 0.000 0.918 73 S CB -0.884 62.398 63.200 0.137 0.000 0.772 73 S HN 0.948 nan 8.310 nan 0.000 0.531 74 Q N -1.019 118.887 119.800 0.178 0.000 2.737 74 Q HA 0.593 4.933 4.340 0.000 0.000 0.307 74 Q C -1.766 174.212 176.000 -0.036 0.000 0.905 74 Q CA -1.181 54.672 55.803 0.083 0.000 0.753 74 Q CB 1.316 30.044 28.738 -0.016 0.000 1.463 74 Q HN -0.040 nan 8.270 nan 0.000 0.455 75 V N 2.619 122.450 119.914 -0.139 0.000 2.372 75 V HA 0.090 4.210 4.120 0.000 0.000 0.261 75 V C 0.870 176.852 176.094 -0.185 0.000 1.055 75 V CA -0.181 62.039 62.300 -0.132 0.000 0.930 75 V CB 0.124 31.828 31.823 -0.197 0.000 1.031 75 V HN 0.732 nan 8.190 nan 0.000 0.479 76 H N 3.206 122.324 119.070 0.080 0.000 2.428 76 H HA 0.104 4.661 4.556 0.000 0.000 0.296 76 H C 1.547 176.942 175.328 0.111 0.000 1.062 76 H CA 0.901 57.012 56.048 0.106 0.000 1.350 76 H CB 0.322 30.159 29.762 0.124 0.000 1.403 76 H HN 0.687 nan 8.280 nan 0.000 0.533 77 A N 1.617 124.545 122.820 0.180 0.000 2.565 77 A HA -0.072 4.248 4.320 0.000 0.000 0.237 77 A C 1.545 179.149 177.584 0.034 0.000 1.053 77 A CA 0.015 52.110 52.037 0.097 0.000 0.755 77 A CB 0.452 19.448 19.000 -0.006 0.000 0.980 77 A HN 0.278 nan 8.150 nan 0.000 0.506 78 Q N 1.297 121.107 119.800 0.016 0.000 2.172 78 Q HA 0.218 4.558 4.340 0.000 0.000 0.200 78 Q C 0.703 176.676 176.000 -0.044 0.000 0.964 78 Q CA 1.749 57.541 55.803 -0.018 0.000 0.855 78 Q CB -0.014 28.696 28.738 -0.048 0.000 0.918 78 Q HN 1.112 nan 8.270 nan 0.000 0.444 79 G N -0.922 107.843 108.800 -0.060 0.000 2.623 79 G HA2 0.489 4.449 3.960 0.000 0.000 0.290 79 G HA3 0.489 4.449 3.960 0.000 0.000 0.290 79 G C -2.340 172.508 174.900 -0.086 0.000 1.437 79 G CA -0.541 44.517 45.100 -0.070 0.000 0.798 79 G HN 0.128 nan 8.290 nan 0.000 0.488 80 L N 0.578 121.752 121.223 -0.081 0.000 2.409 80 L HA 0.794 5.134 4.340 0.000 0.000 0.272 80 L C -1.117 175.692 176.870 -0.103 0.000 0.980 80 L CA -0.742 54.042 54.840 -0.093 0.000 0.826 80 L CB 2.160 44.182 42.059 -0.062 0.000 1.268 80 L HN 0.406 nan 8.230 nan 0.000 0.407 81 V N 6.684 126.521 119.914 -0.128 0.000 2.378 81 V HA 0.596 4.716 4.120 0.000 0.000 0.288 81 V C 0.080 176.089 176.094 -0.142 0.000 1.016 81 V CA -0.354 61.858 62.300 -0.146 0.000 0.840 81 V CB 1.231 32.937 31.823 -0.195 0.000 0.994 81 V HN 0.778 nan 8.190 nan 0.000 0.431 82 I N 1.943 122.433 120.570 -0.134 0.000 3.174 82 I HA 0.725 4.895 4.170 0.000 0.000 0.313 82 I C 0.662 176.690 176.117 -0.149 0.000 1.155 82 I CA -1.062 60.151 61.300 -0.144 0.000 0.977 82 I CB 2.415 40.327 38.000 -0.147 0.000 1.248 82 I HN 0.409 nan 8.210 nan 0.000 0.453 83 R N 1.360 121.749 120.500 -0.184 0.000 2.105 83 R HA 0.257 4.597 4.340 0.000 0.000 0.214 83 R C -0.483 175.700 176.300 -0.195 0.000 1.091 83 R CA 1.359 57.345 56.100 -0.190 0.000 1.007 83 R CB 0.005 30.166 30.300 -0.232 0.000 0.912 83 R HN 0.887 nan 8.270 nan 0.000 0.450 84 D N -0.745 119.511 120.400 -0.240 0.000 2.936 84 D HA 0.229 4.869 4.640 0.000 0.000 0.238 84 D C -1.951 174.281 176.300 -0.113 0.000 1.248 84 D CA -0.636 53.248 54.000 -0.193 0.000 0.903 84 D CB 1.276 41.883 40.800 -0.322 0.000 1.544 84 D HN 0.044 nan 8.370 nan 0.000 0.543 85 L N 5.705 126.892 121.223 -0.060 0.000 2.255 85 L HA 0.577 4.917 4.340 0.000 0.000 0.289 85 L C -2.265 174.610 176.870 0.009 0.000 1.046 85 L CA -1.608 53.207 54.840 -0.042 0.000 0.816 85 L CB 0.716 42.748 42.059 -0.044 0.000 1.197 85 L HN 0.280 nan 8.230 nan 0.000 0.427 86 P HA -0.023 nan 4.420 nan 0.000 0.269 86 P C 0.831 178.139 177.300 0.013 0.000 1.209 86 P CA -0.432 62.693 63.100 0.041 0.000 0.776 86 P CB 0.916 32.624 31.700 0.012 0.000 0.876 87 L N 2.009 123.240 121.223 0.013 0.000 2.043 87 L HA -0.097 4.243 4.340 0.000 0.000 0.212 87 L C 1.449 178.325 176.870 0.009 0.000 1.075 87 L CA 1.834 56.680 54.840 0.010 0.000 0.752 87 L CB -1.080 40.984 42.059 0.008 0.000 0.891 87 L HN 0.537 nan 8.230 nan 0.000 0.432 88 I N -5.298 115.276 120.570 0.006 0.000 3.074 88 I HA 0.727 4.897 4.170 0.000 0.000 0.310 88 I C -0.636 175.489 176.117 0.013 0.000 1.153 88 I CA -1.186 60.120 61.300 0.012 0.000 0.993 88 I CB 2.050 40.059 38.000 0.014 0.000 1.237 88 I HN -0.219 nan 8.210 nan 0.000 0.443 89 A N 1.998 124.831 122.820 0.022 0.000 2.305 89 A HA 0.732 5.052 4.320 0.000 0.000 0.322 89 A C -0.269 177.333 177.584 0.030 0.000 1.187 89 A CA -0.495 51.560 52.037 0.030 0.000 0.825 89 A CB 1.193 20.213 19.000 0.035 0.000 1.164 89 A HN 0.713 nan 8.150 nan 0.000 0.498 90 S N 2.684 118.404 115.700 0.034 0.000 2.279 90 S HA 0.451 4.922 4.470 0.000 0.000 0.176 90 S C -1.111 173.522 174.600 0.054 0.000 1.554 90 S CA -0.663 57.562 58.200 0.042 0.000 1.242 90 S CB -0.389 62.833 63.200 0.036 0.000 1.163 90 S HN 0.831 nan 8.310 nan 0.000 0.449 91 N N 2.610 121.338 118.700 0.046 0.000 2.516 91 N HA 0.150 4.890 4.740 0.000 0.000 0.268 91 N C 0.460 175.973 175.510 0.005 0.000 1.096 91 N CA -0.607 52.465 53.050 0.038 0.000 0.954 91 N CB 0.923 39.381 38.487 -0.048 0.000 1.676 91 N HN 0.417 nan 8.380 nan 0.000 0.490 92 F N 3.026 122.997 119.950 0.035 0.000 2.373 92 F HA 0.093 4.620 4.527 0.000 0.000 0.300 92 F C 1.508 177.336 175.800 0.046 0.000 1.080 92 F CA 0.726 58.750 58.000 0.040 0.000 1.417 92 F CB 0.011 39.038 39.000 0.044 0.000 1.070 92 F HN 0.346 nan 8.300 nan 0.000 0.546 93 R N 0.513 120.494 120.500 -0.866 0.000 2.246 93 R HA 0.015 4.355 4.340 0.000 0.000 0.199 93 R C 0.355 176.500 176.300 -0.258 0.000 0.984 93 R CA 0.248 55.986 56.100 -0.603 0.000 1.015 93 R CB -0.587 29.274 30.300 -0.732 0.000 0.930 93 R HN 0.272 nan 8.270 nan 0.000 0.475 94 N N 1.403 119.990 118.700 -0.188 0.000 2.454 94 N HA -0.077 4.664 4.740 0.000 0.000 0.260 94 N C 0.643 176.126 175.510 -0.046 0.000 1.218 94 N CA 0.675 53.665 53.050 -0.099 0.000 0.904 94 N CB 1.004 39.462 38.487 -0.049 0.000 1.065 94 N HN 0.073 nan 8.380 nan 0.000 0.462 95 T N -0.013 114.522 114.554 -0.033 0.000 2.975 95 T HA 0.245 4.595 4.350 0.000 0.000 0.257 95 T C 0.117 174.838 174.700 0.035 0.000 1.003 95 T CA -0.353 61.752 62.100 0.009 0.000 0.932 95 T CB -0.031 68.848 68.868 0.019 0.000 1.087 95 T HN 0.605 nan 8.240 nan 0.000 0.512 96 E N 2.004 122.222 120.200 0.030 0.000 2.481 96 E HA 0.168 4.519 4.350 0.000 0.000 0.301 96 E C -1.549 175.089 176.600 0.063 0.000 0.948 96 E CA -0.720 55.722 56.400 0.070 0.000 0.804 96 E CB 1.493 31.277 29.700 0.141 0.000 1.265 96 E HN 0.433 nan 8.360 nan 0.000 0.406 97 D N 3.724 124.166 120.400 0.069 0.000 2.406 97 D HA -0.099 4.541 4.640 0.000 0.000 0.234 97 D C 1.086 177.448 176.300 0.104 0.000 1.196 97 D CA -0.285 53.754 54.000 0.066 0.000 0.881 97 D CB 1.258 42.089 40.800 0.052 0.000 1.205 97 D HN 0.410 nan 8.370 nan 0.000 0.453 98 L N 2.390 123.663 121.223 0.083 0.000 2.017 98 L HA -0.203 4.137 4.340 0.000 0.000 0.208 98 L C 2.635 179.597 176.870 0.154 0.000 1.073 98 L CA 2.105 57.014 54.840 0.116 0.000 0.745 98 L CB -1.080 40.991 42.059 0.020 0.000 0.894 98 L HN 0.652 nan 8.230 nan 0.000 0.432 99 S N -1.322 114.429 115.700 0.086 0.000 2.359 99 S HA -0.214 4.257 4.470 0.000 0.000 0.224 99 S C 2.117 176.774 174.600 0.094 0.000 1.035 99 S CA 1.706 59.949 58.200 0.071 0.000 1.018 99 S CB -0.437 62.786 63.200 0.038 0.000 0.876 99 S HN 0.666 nan 8.310 nan 0.000 0.448 100 S N 0.037 115.800 115.700 0.104 0.000 2.370 100 S HA -0.142 4.328 4.470 0.000 0.000 0.226 100 S C 1.538 176.228 174.600 0.149 0.000 1.033 100 S CA 1.598 59.860 58.200 0.103 0.000 1.011 100 S CB -0.703 62.557 63.200 0.100 0.000 0.852 100 S HN 0.723 nan 8.310 nan 0.000 0.457 101 Y N 2.280 122.625 120.300 0.075 0.000 2.097 101 Y HA -0.147 4.403 4.550 0.000 0.000 0.282 101 Y C 1.950 177.948 175.900 0.164 0.000 1.152 101 Y CA 1.415 59.591 58.100 0.127 0.000 1.136 101 Y CB -0.505 38.018 38.460 0.105 0.000 0.975 101 Y HN 0.138 nan 8.280 nan 0.000 0.498 102 L N -0.068 121.244 121.223 0.149 0.000 2.046 102 L HA -0.263 4.077 4.340 0.000 0.000 0.208 102 L C 2.427 179.303 176.870 0.009 0.000 1.077 102 L CA 1.849 56.718 54.840 0.049 0.000 0.747 102 L CB -0.604 41.498 42.059 0.072 0.000 0.896 102 L HN 0.129 nan 8.230 nan 0.000 0.432 103 K N -0.063 120.349 120.400 0.020 0.000 2.032 103 K HA -0.234 4.086 4.320 0.000 0.000 0.209 103 K C 2.232 178.808 176.600 -0.040 0.000 1.048 103 K CA 1.572 57.857 56.287 -0.004 0.000 0.927 103 K CB -0.259 32.246 32.500 0.007 0.000 0.712 103 K HN 0.195 nan 8.250 nan 0.000 0.441 104 R N 0.359 120.825 120.500 -0.058 0.000 2.127 104 R HA -0.165 4.175 4.340 0.000 0.000 0.238 104 R C 1.287 177.403 176.300 -0.306 0.000 1.134 104 R CA 1.554 57.563 56.100 -0.151 0.000 0.975 104 R CB -0.117 30.102 30.300 -0.135 0.000 0.865 104 R HN 0.395 nan 8.270 nan 0.000 0.447 105 H N 0.134 119.060 119.070 -0.240 0.000 2.551 105 H HA 0.134 4.690 4.556 0.000 0.000 0.271 105 H C -0.093 175.147 175.328 -0.147 0.000 0.984 105 H CA -0.011 55.897 56.048 -0.234 0.000 1.164 105 H CB 0.216 29.766 29.762 -0.352 0.000 1.437 105 H HN 0.320 nan 8.280 nan 0.000 0.550 106 N N 1.249 119.923 118.700 -0.043 0.000 2.727 106 N HA -0.162 4.578 4.740 0.000 0.000 0.251 106 N C -0.817 174.683 175.510 -0.015 0.000 1.040 106 N CA 0.324 53.355 53.050 -0.032 0.000 0.712 106 N CB -0.861 37.600 38.487 -0.043 0.000 0.912 106 N HN 0.264 nan 8.380 nan 0.000 0.545 107 I N 0.991 121.557 120.570 -0.007 0.000 2.377 107 I HA 0.265 4.435 4.170 0.000 0.000 0.293 107 I C 0.996 177.105 176.117 -0.013 0.000 0.987 107 I CA -0.669 60.625 61.300 -0.010 0.000 1.185 107 I CB 1.589 39.586 38.000 -0.007 0.000 1.341 107 I HN -0.245 nan 8.210 nan 0.000 0.455 108 V N 5.802 125.704 119.914 -0.020 0.000 2.470 108 V HA 0.538 4.658 4.120 0.000 0.000 0.276 108 V C 0.583 176.658 176.094 -0.031 0.000 1.040 108 V CA -0.124 62.162 62.300 -0.024 0.000 1.008 108 V CB 0.806 32.612 31.823 -0.028 0.000 0.990 108 V HN 0.931 nan 8.190 nan 0.000 0.477 109 A N 6.213 129.017 122.820 -0.028 0.000 2.515 109 A HA 0.863 5.183 4.320 0.000 0.000 0.298 109 A C -1.061 176.499 177.584 -0.039 0.000 1.059 109 A CA -0.515 51.499 52.037 -0.038 0.000 0.698 109 A CB 1.604 20.588 19.000 -0.028 0.000 1.289 109 A HN 0.790 nan 8.150 nan 0.000 0.404 110 I N 0.939 121.476 120.570 -0.054 0.000 2.646 110 I HA 0.827 4.997 4.170 0.000 0.000 0.299 110 I C -0.100 175.981 176.117 -0.061 0.000 1.036 110 I CA -0.703 60.568 61.300 -0.049 0.000 1.074 110 I CB 2.012 39.982 38.000 -0.049 0.000 1.258 110 I HN 0.963 nan 8.210 nan 0.000 0.430 111 A N 3.664 126.454 122.820 -0.049 0.000 2.486 111 A HA 0.653 4.973 4.320 0.000 0.000 0.289 111 A C -0.620 176.936 177.584 -0.046 0.000 1.176 111 A CA -0.211 51.788 52.037 -0.062 0.000 0.757 111 A CB 1.056 20.021 19.000 -0.059 0.000 1.337 111 A HN 0.824 nan 8.150 nan 0.000 0.423 112 D N -1.625 118.739 120.400 -0.060 0.000 3.017 112 D HA -0.167 4.473 4.640 0.000 0.000 0.220 112 D C -0.123 176.169 176.300 -0.014 0.000 1.141 112 D CA 1.729 55.704 54.000 -0.041 0.000 0.848 112 D CB -2.080 38.707 40.800 -0.022 0.000 1.102 112 D HN 0.922 nan 8.370 nan 0.000 0.427 113 I N -3.112 117.446 120.570 -0.018 0.000 2.750 113 I HA 0.501 4.671 4.170 0.000 0.000 0.308 113 I C 0.256 176.387 176.117 0.023 0.000 1.016 113 I CA -0.853 60.474 61.300 0.045 0.000 1.098 113 I CB 1.378 39.429 38.000 0.085 0.000 1.279 113 I HN -0.313 nan 8.210 nan 0.000 0.454 114 D N 3.250 123.713 120.400 0.104 0.000 2.441 114 D HA 0.024 4.664 4.640 0.000 0.000 0.243 114 D C 1.293 177.610 176.300 0.029 0.000 1.257 114 D CA 0.480 54.518 54.000 0.063 0.000 1.027 114 D CB 0.517 41.370 40.800 0.089 0.000 1.084 114 D HN 0.817 nan 8.370 nan 0.000 0.514 115 T N 0.832 115.340 114.554 -0.077 0.000 2.881 115 T HA -0.185 4.165 4.350 0.000 0.000 0.270 115 T C 1.881 176.494 174.700 -0.144 0.000 1.068 115 T CA 0.655 62.668 62.100 -0.145 0.000 1.131 115 T CB 0.112 68.887 68.868 -0.156 0.000 0.871 115 T HN 0.316 nan 8.240 nan 0.000 0.479 116 R N 1.481 121.914 120.500 -0.111 0.000 2.075 116 R HA 0.005 4.345 4.340 0.000 0.000 0.232 116 R C 2.621 178.852 176.300 -0.114 0.000 1.126 116 R CA 1.385 57.406 56.100 -0.132 0.000 0.963 116 R CB -0.237 30.000 30.300 -0.106 0.000 0.858 116 R HN 0.474 nan 8.270 nan 0.000 0.435 117 K N 0.426 120.807 120.400 -0.031 0.000 2.032 117 K HA -0.200 4.120 4.320 0.000 0.000 0.209 117 K C 2.049 178.675 176.600 0.043 0.000 1.048 117 K CA 1.565 57.868 56.287 0.027 0.000 0.927 117 K CB -0.247 32.323 32.500 0.117 0.000 0.712 117 K HN 0.161 nan 8.250 nan 0.000 0.441 118 L N 1.649 122.896 121.223 0.039 0.000 1.989 118 L HA -0.177 4.164 4.340 0.000 0.000 0.211 118 L C 2.082 178.856 176.870 -0.160 0.000 1.071 118 L CA 2.199 56.983 54.840 -0.094 0.000 0.749 118 L CB -1.161 40.653 42.059 -0.409 0.000 0.890 118 L HN 0.243 nan 8.230 nan 0.000 0.431 119 T N 0.076 114.463 114.554 -0.279 0.000 2.652 119 T HA -0.209 4.141 4.350 0.000 0.000 0.267 119 T C 1.916 176.296 174.700 -0.533 0.000 1.039 119 T CA 1.853 63.608 62.100 -0.575 0.000 1.153 119 T CB -0.241 68.194 68.868 -0.722 0.000 0.863 119 T HN 0.395 nan 8.240 nan 0.000 0.428 120 R N 0.395 120.692 120.500 -0.338 0.000 2.152 120 R HA 0.012 4.352 4.340 0.000 0.000 0.232 120 R C 2.332 178.539 176.300 -0.155 0.000 1.117 120 R CA 0.681 56.629 56.100 -0.253 0.000 0.981 120 R CB -0.560 29.642 30.300 -0.162 0.000 0.870 120 R HN 0.252 nan 8.270 nan 0.000 0.451 121 L N 1.299 122.465 121.223 -0.094 0.000 1.994 121 L HA -0.121 4.219 4.340 0.000 0.000 0.208 121 L C 1.986 178.852 176.870 -0.007 0.000 1.071 121 L CA 1.645 56.475 54.840 -0.017 0.000 0.745 121 L CB -0.590 41.503 42.059 0.056 0.000 0.892 121 L HN 0.087 nan 8.230 nan 0.000 0.431 122 L N -0.358 120.861 121.223 -0.008 0.000 2.079 122 L HA -0.213 4.127 4.340 0.000 0.000 0.210 122 L C 2.839 179.736 176.870 0.044 0.000 1.081 122 L CA 1.730 56.617 54.840 0.078 0.000 0.752 122 L CB -0.686 41.500 42.059 0.212 0.000 0.896 122 L HN 0.395 nan 8.230 nan 0.000 0.433 123 R N 0.045 120.445 120.500 -0.167 0.000 2.075 123 R HA -0.151 4.190 4.340 0.000 0.000 0.232 123 R C 2.076 178.370 176.300 -0.010 0.000 1.126 123 R CA 1.267 57.135 56.100 -0.387 0.000 0.963 123 R CB -0.050 29.901 30.300 -0.582 0.000 0.858 123 R HN 0.253 nan 8.270 nan 0.000 0.435 124 E N 1.168 121.355 120.200 -0.022 0.000 2.028 124 E HA -0.127 4.223 4.350 0.000 0.000 0.191 124 E C 1.604 178.245 176.600 0.068 0.000 0.988 124 E CA 1.521 57.938 56.400 0.028 0.000 0.799 124 E CB 0.009 29.708 29.700 -0.003 0.000 0.755 124 E HN 0.330 nan 8.360 nan 0.000 0.447 125 K N -0.455 119.983 120.400 0.063 0.000 2.374 125 K HA 0.275 4.595 4.320 0.000 0.000 0.196 125 K C 0.426 177.089 176.600 0.105 0.000 1.023 125 K CA 0.413 56.744 56.287 0.074 0.000 1.103 125 K CB 1.064 33.596 32.500 0.053 0.000 0.848 125 K HN 0.233 nan 8.250 nan 0.000 0.528 126 G N 1.007 109.904 108.800 0.161 0.000 2.756 126 G HA2 -0.088 3.872 3.960 0.000 0.000 0.678 126 G HA3 -0.088 3.872 3.960 0.000 0.000 0.678 126 G C -0.407 174.591 174.900 0.163 0.000 1.349 126 G CA -0.820 44.402 45.100 0.203 0.000 0.847 126 G HN 0.287 nan 8.290 nan 0.000 0.548 127 A N 0.174 123.086 122.820 0.154 0.000 2.520 127 A HA 0.538 4.858 4.320 0.000 0.000 0.235 127 A C 0.668 178.300 177.584 0.080 0.000 1.065 127 A CA 1.374 53.475 52.037 0.108 0.000 0.764 127 A CB 0.275 19.316 19.000 0.068 0.000 1.002 127 A HN 0.915 nan 8.150 nan 0.000 0.502 128 Q N 0.548 120.389 119.800 0.069 0.000 2.421 128 Q HA 0.295 4.636 4.340 0.000 0.000 0.280 128 Q C -1.212 174.820 176.000 0.054 0.000 1.085 128 Q CA -1.077 54.766 55.803 0.066 0.000 0.807 128 Q CB 1.891 30.667 28.738 0.063 0.000 1.405 128 Q HN 0.860 nan 8.270 nan 0.000 0.419 129 N N 0.086 118.834 118.700 0.079 0.000 2.498 129 N HA 0.610 5.350 4.740 0.000 0.000 0.287 129 N C -0.479 175.032 175.510 0.002 0.000 1.097 129 N CA -0.051 53.031 53.050 0.053 0.000 0.973 129 N CB 1.695 40.314 38.487 0.220 0.000 1.153 129 N HN 0.724 nan 8.380 nan 0.000 0.472 130 G N -1.083 107.667 108.800 -0.082 0.000 2.766 130 G HA2 0.560 4.520 3.960 0.000 0.000 0.288 130 G HA3 0.560 4.520 3.960 0.000 0.000 0.288 130 G C -1.583 173.258 174.900 -0.099 0.000 1.408 130 G CA -0.444 44.620 45.100 -0.061 0.000 0.852 130 G HN 0.677 nan 8.290 nan 0.000 0.487 131 C N 0.088 119.351 119.300 -0.061 0.000 2.686 131 C HA 0.809 5.269 4.460 0.000 0.000 0.318 131 C C -0.869 174.090 174.990 -0.052 0.000 1.160 131 C CA -0.748 58.232 59.018 -0.064 0.000 1.396 131 C CB -0.016 27.705 27.740 -0.032 0.000 1.924 131 C HN 0.607 nan 8.230 nan 0.000 0.471 132 I N 5.623 126.157 120.570 -0.059 0.000 2.404 132 I HA 0.534 4.704 4.170 0.000 0.000 0.293 132 I C -0.511 175.587 176.117 -0.032 0.000 0.992 132 I CA -0.455 60.816 61.300 -0.049 0.000 1.149 132 I CB 1.600 39.564 38.000 -0.060 0.000 1.315 132 I HN 0.519 nan 8.210 nan 0.000 0.446 133 I N 5.411 125.969 120.570 -0.020 0.000 2.466 133 I HA 0.581 4.751 4.170 0.000 0.000 0.289 133 I C -0.275 175.840 176.117 -0.003 0.000 1.026 133 I CA -0.405 60.890 61.300 -0.008 0.000 1.078 133 I CB 2.001 40.001 38.000 0.001 0.000 1.249 133 I HN 0.619 nan 8.210 nan 0.000 0.429 134 A N 4.856 127.674 122.820 -0.003 0.000 2.340 134 A HA 0.946 5.266 4.320 0.000 0.000 0.297 134 A C -0.182 177.405 177.584 0.003 0.000 1.195 134 A CA -0.292 51.745 52.037 0.001 0.000 0.769 134 A CB 1.049 20.046 19.000 -0.005 0.000 1.163 134 A HN 0.895 nan 8.150 nan 0.000 0.472 135 G N 0.457 109.262 108.800 0.008 0.000 2.428 135 G HA2 0.415 4.375 3.960 0.000 0.000 0.304 135 G HA3 0.415 4.375 3.960 0.000 0.000 0.304 135 G C -0.337 174.569 174.900 0.010 0.000 1.303 135 G CA -0.176 44.929 45.100 0.008 0.000 0.825 135 G HN 0.281 nan 8.290 nan 0.000 0.484 136 D N -0.106 120.299 120.400 0.008 0.000 2.104 136 D HA -0.071 4.569 4.640 0.000 0.000 0.194 136 D C 0.492 176.799 176.300 0.012 0.000 0.994 136 D CA 1.397 55.402 54.000 0.008 0.000 0.830 136 D CB 0.135 40.938 40.800 0.006 0.000 0.959 136 D HN 0.289 nan 8.370 nan 0.000 0.452 137 N N 0.431 119.139 118.700 0.013 0.000 2.576 137 N HA 0.255 4.995 4.740 0.000 0.000 0.269 137 N C -2.695 172.828 175.510 0.022 0.000 1.058 137 N CA -0.919 52.141 53.050 0.017 0.000 0.860 137 N CB 2.336 40.831 38.487 0.012 0.000 1.249 137 N HN -0.138 nan 8.380 nan 0.000 0.525 138 P HA 0.149 nan 4.420 nan 0.000 0.291 138 P C -1.021 176.304 177.300 0.042 0.000 1.340 138 P CA -0.373 62.748 63.100 0.035 0.000 0.799 138 P CB 0.755 32.478 31.700 0.039 0.000 0.917 139 D N 2.830 123.248 120.400 0.030 0.000 2.348 139 D HA 0.209 4.849 4.640 0.000 0.000 0.259 139 D C 1.317 177.636 176.300 0.032 0.000 1.296 139 D CA -0.102 53.916 54.000 0.030 0.000 0.931 139 D CB 0.758 41.570 40.800 0.021 0.000 1.067 139 D HN 0.285 nan 8.370 nan 0.000 0.503 140 A N 4.599 127.446 122.820 0.045 0.000 1.873 140 A HA -0.142 4.178 4.320 0.000 0.000 0.218 140 A C 2.234 179.833 177.584 0.026 0.000 1.193 140 A CA 2.096 54.157 52.037 0.041 0.000 0.629 140 A CB -1.057 17.983 19.000 0.067 0.000 0.826 140 A HN 0.693 nan 8.150 nan 0.000 0.447 141 A N -0.648 122.187 122.820 0.026 0.000 1.903 141 A HA -0.149 4.171 4.320 0.000 0.000 0.219 141 A C 2.177 179.773 177.584 0.020 0.000 1.191 141 A CA 2.061 54.111 52.037 0.021 0.000 0.638 141 A CB -0.753 18.258 19.000 0.018 0.000 0.823 141 A HN 0.794 nan 8.150 nan 0.000 0.451 142 L N -0.281 120.954 121.223 0.020 0.000 1.994 142 L HA -0.089 4.251 4.340 0.000 0.000 0.208 142 L C 2.757 179.639 176.870 0.020 0.000 1.071 142 L CA 2.436 57.288 54.840 0.019 0.000 0.745 142 L CB -1.115 40.954 42.059 0.018 0.000 0.892 142 L HN 0.380 nan 8.230 nan 0.000 0.431 143 A N -0.620 122.210 122.820 0.016 0.000 1.927 143 A HA -0.264 4.056 4.320 0.000 0.000 0.220 143 A C 2.266 179.860 177.584 0.017 0.000 1.185 143 A CA 2.225 54.269 52.037 0.012 0.000 0.639 143 A CB -1.165 17.838 19.000 0.004 0.000 0.820 143 A HN 0.513 nan 8.150 nan 0.000 0.451 144 L N 0.059 121.294 121.223 0.020 0.000 2.017 144 L HA -0.164 4.177 4.340 0.000 0.000 0.208 144 L C 2.239 179.128 176.870 0.033 0.000 1.073 144 L CA 2.613 57.468 54.840 0.025 0.000 0.745 144 L CB -0.998 41.074 42.059 0.022 0.000 0.894 144 L HN 0.625 nan 8.230 nan 0.000 0.432 145 E N -0.220 119.998 120.200 0.031 0.000 2.035 145 E HA -0.313 4.037 4.350 0.000 0.000 0.204 145 E C 2.117 178.746 176.600 0.048 0.000 1.025 145 E CA 2.159 58.580 56.400 0.035 0.000 0.835 145 E CB -0.087 29.630 29.700 0.029 0.000 0.764 145 E HN 0.539 nan 8.360 nan 0.000 0.457 146 K N -0.019 120.409 120.400 0.047 0.000 2.103 146 K HA -0.147 4.173 4.320 0.000 0.000 0.207 146 K C 2.140 178.791 176.600 0.086 0.000 1.048 146 K CA 1.094 57.419 56.287 0.063 0.000 0.930 146 K CB -0.170 32.356 32.500 0.043 0.000 0.716 146 K HN 0.147 nan 8.250 nan 0.000 0.444 147 A N 1.766 124.622 122.820 0.061 0.000 1.873 147 A HA -0.144 4.177 4.320 0.000 0.000 0.215 147 A C 2.086 179.747 177.584 0.128 0.000 1.186 147 A CA 1.189 53.268 52.037 0.070 0.000 0.616 147 A CB -0.353 18.669 19.000 0.036 0.000 0.823 147 A HN 0.182 nan 8.150 nan 0.000 0.442 148 R N -0.649 119.908 120.500 0.094 0.000 2.120 148 R HA -0.061 4.280 4.340 0.000 0.000 0.234 148 R C 2.271 178.629 176.300 0.097 0.000 1.123 148 R CA 1.073 57.225 56.100 0.087 0.000 0.975 148 R CB -0.353 29.981 30.300 0.057 0.000 0.866 148 R HN 0.515 nan 8.270 nan 0.000 0.446 149 A N 0.691 123.574 122.820 0.106 0.000 2.119 149 A HA -0.064 4.256 4.320 0.000 0.000 0.217 149 A C 0.731 178.390 177.584 0.124 0.000 1.153 149 A CA -0.072 52.022 52.037 0.094 0.000 0.692 149 A CB -0.336 18.715 19.000 0.086 0.000 0.799 149 A HN 0.279 nan 8.150 nan 0.000 0.458 150 F N 1.247 121.209 119.950 0.020 0.000 2.602 150 F HA 0.143 4.670 4.527 0.000 0.000 0.385 150 F C -1.026 174.790 175.800 0.026 0.000 1.063 150 F CA -1.514 56.500 58.000 0.024 0.000 1.233 150 F CB 0.862 39.877 39.000 0.025 0.000 1.067 150 F HN 0.070 nan 8.300 nan 0.000 0.564 151 P HA 0.041 nan 4.420 nan 0.000 0.215 151 P C 0.037 177.057 177.300 -0.466 0.000 1.157 151 P CA 1.626 64.417 63.100 -0.516 0.000 0.868 151 P CB -0.203 31.189 31.700 -0.514 0.000 0.788 152 G N -1.895 106.408 108.800 -0.828 0.000 2.640 152 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 152 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 152 G C -0.294 174.528 174.900 -0.131 0.000 1.229 152 G CA -0.693 44.256 45.100 -0.252 0.000 0.796 152 G HN 0.110 nan 8.290 nan 0.000 0.654 153 L N 1.250 122.547 121.223 0.123 0.000 2.395 153 L HA 0.190 4.530 4.340 0.000 0.000 0.218 153 L C 1.668 178.685 176.870 0.245 0.000 1.130 153 L CA 0.474 55.434 54.840 0.200 0.000 0.826 153 L CB -0.874 41.359 42.059 0.290 0.000 0.941 153 L HN 0.660 nan 8.230 nan 0.000 0.451 154 N N -0.215 118.600 118.700 0.192 0.000 2.447 154 N HA 0.190 4.930 4.740 0.000 0.000 0.263 154 N C 1.108 176.676 175.510 0.096 0.000 1.226 154 N CA 0.678 53.865 53.050 0.228 0.000 0.906 154 N CB 0.240 38.813 38.487 0.143 0.000 1.060 154 N HN 0.328 nan 8.380 nan 0.000 0.468 155 G N 3.184 112.012 108.800 0.048 0.000 2.168 155 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 155 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 155 G C 0.078 174.947 174.900 -0.053 0.000 0.997 155 G CA 0.138 45.212 45.100 -0.043 0.000 0.708 155 G HN 0.589 nan 8.290 nan 0.000 0.520 156 M N 1.444 121.026 119.600 -0.029 0.000 2.080 156 M HA 0.419 4.899 4.480 0.000 0.000 0.350 156 M C -0.474 175.803 176.300 -0.039 0.000 1.173 156 M CA -0.779 54.509 55.300 -0.020 0.000 1.052 156 M CB 0.739 33.348 32.600 0.015 0.000 1.577 156 M HN 0.124 nan 8.290 nan 0.000 0.455 157 D N 5.171 125.553 120.400 -0.030 0.000 2.339 157 D HA 0.199 4.839 4.640 0.000 0.000 0.241 157 D C 0.013 176.331 176.300 0.031 0.000 1.183 157 D CA -0.013 53.975 54.000 -0.021 0.000 0.859 157 D CB 0.711 41.519 40.800 0.013 0.000 1.067 157 D HN 0.764 nan 8.370 nan 0.000 0.484 158 L N 3.199 124.442 121.223 0.033 0.000 2.701 158 L HA 0.250 4.590 4.340 0.000 0.000 0.238 158 L C 2.194 179.118 176.870 0.089 0.000 1.106 158 L CA 0.107 54.991 54.840 0.073 0.000 0.898 158 L CB 0.076 42.191 42.059 0.094 0.000 1.188 158 L HN 0.480 nan 8.230 nan 0.000 0.508 159 A N 1.862 124.730 122.820 0.079 0.000 1.940 159 A HA -0.239 4.081 4.320 0.000 0.000 0.219 159 A C 2.262 179.965 177.584 0.199 0.000 1.176 159 A CA 2.078 54.202 52.037 0.145 0.000 0.631 159 A CB -0.317 18.745 19.000 0.104 0.000 0.814 159 A HN 0.521 nan 8.150 nan 0.000 0.446 160 K N -0.575 119.933 120.400 0.180 0.000 2.148 160 K HA -0.110 4.210 4.320 0.000 0.000 0.204 160 K C 1.366 178.014 176.600 0.080 0.000 1.050 160 K CA 1.366 57.715 56.287 0.103 0.000 0.942 160 K CB -0.204 32.316 32.500 0.032 0.000 0.724 160 K HN 0.405 nan 8.250 nan 0.000 0.446 161 E N 1.387 121.643 120.200 0.093 0.000 2.107 161 E HA -0.106 4.244 4.350 0.000 0.000 0.191 161 E C 2.234 178.902 176.600 0.112 0.000 0.982 161 E CA 1.657 58.112 56.400 0.092 0.000 0.809 161 E CB -0.040 29.718 29.700 0.097 0.000 0.756 161 E HN 0.433 nan 8.360 nan 0.000 0.459 162 V N -1.220 118.770 119.914 0.127 0.000 3.647 162 V HA 0.152 4.272 4.120 0.000 0.000 0.279 162 V C 1.158 177.327 176.094 0.125 0.000 1.314 162 V CA 0.066 62.450 62.300 0.140 0.000 1.125 162 V CB 0.002 31.896 31.823 0.119 0.000 0.907 162 V HN -0.066 nan 8.190 nan 0.000 0.434 163 T N 1.599 116.227 114.554 0.123 0.000 2.918 163 T HA 0.232 4.582 4.350 0.000 0.000 0.302 163 T C 0.447 175.211 174.700 0.106 0.000 1.045 163 T CA 0.704 62.875 62.100 0.118 0.000 1.114 163 T CB 0.786 69.735 68.868 0.135 0.000 0.965 163 T HN 0.669 nan 8.240 nan 0.000 0.540 164 T N 2.797 117.426 114.554 0.125 0.000 2.908 164 T HA 0.296 4.646 4.350 0.000 0.000 0.325 164 T C 1.341 176.101 174.700 0.100 0.000 1.092 164 T CA 0.179 62.365 62.100 0.144 0.000 1.125 164 T CB 0.066 69.106 68.868 0.287 0.000 1.016 164 T HN 0.748 nan 8.240 nan 0.000 0.550 165 A N 4.140 127.011 122.820 0.085 0.000 1.832 165 A HA 0.151 4.472 4.320 0.000 0.000 0.214 165 A C 0.701 178.324 177.584 0.065 0.000 1.204 165 A CA 1.025 53.097 52.037 0.059 0.000 0.606 165 A CB -0.347 18.679 19.000 0.045 0.000 0.849 165 A HN 0.904 nan 8.150 nan 0.000 0.445 166 E N -0.961 119.293 120.200 0.089 0.000 2.244 166 E HA 0.661 5.011 4.350 0.000 0.000 0.266 166 E C -0.332 176.371 176.600 0.172 0.000 0.914 166 E CA -0.543 55.916 56.400 0.097 0.000 0.794 166 E CB 1.474 31.220 29.700 0.077 0.000 1.210 166 E HN 0.427 nan 8.360 nan 0.000 0.414 167 A N 1.427 124.318 122.820 0.118 0.000 2.429 167 A HA 0.430 4.750 4.320 0.000 0.000 0.242 167 A C -0.770 176.961 177.584 0.245 0.000 1.088 167 A CA 0.237 52.336 52.037 0.104 0.000 0.784 167 A CB -0.229 18.775 19.000 0.006 0.000 1.038 167 A HN 0.695 nan 8.150 nan 0.000 0.501 168 Y N -2.013 118.319 120.300 0.052 0.000 2.689 168 Y HA 0.678 5.228 4.550 0.000 0.000 0.333 168 Y C -0.457 175.513 175.900 0.117 0.000 1.208 168 Y CA -0.737 57.412 58.100 0.081 0.000 1.055 168 Y CB 0.634 39.151 38.460 0.097 0.000 1.304 168 Y HN 0.699 nan 8.280 nan 0.000 0.455 169 S N 2.037 117.862 115.700 0.209 0.000 2.475 169 S HA 0.495 4.965 4.470 0.000 0.000 0.298 169 S C -1.716 173.052 174.600 0.281 0.000 1.119 169 S CA -0.416 57.878 58.200 0.156 0.000 1.085 169 S CB 0.583 63.850 63.200 0.111 0.000 1.028 169 S HN 0.788 nan 8.310 nan 0.000 0.489 170 W N 5.056 126.387 121.300 0.053 0.000 2.538 170 W HA 0.398 5.058 4.660 0.000 0.000 0.322 170 W C -0.169 176.388 176.519 0.063 0.000 1.028 170 W CA -0.642 56.757 57.345 0.090 0.000 1.228 170 W CB 1.792 31.293 29.460 0.067 0.000 1.356 170 W HN 0.837 nan 8.180 nan 0.000 0.452 171 T N 0.899 115.290 114.554 -0.272 0.000 3.275 171 T HA 0.131 4.481 4.350 0.000 0.000 0.298 171 T C -0.098 174.482 174.700 -0.199 0.000 0.988 171 T CA -0.149 61.884 62.100 -0.112 0.000 0.936 171 T CB 0.287 69.114 68.868 -0.070 0.000 1.159 171 T HN 0.504 nan 8.240 nan 0.000 0.519 172 Q N 0.746 120.237 119.800 -0.516 0.000 2.243 172 Q HA 0.611 4.951 4.340 0.000 0.000 0.252 172 Q C 0.367 176.480 176.000 0.188 0.000 0.909 172 Q CA -0.564 55.096 55.803 -0.238 0.000 0.922 172 Q CB 1.152 29.606 28.738 -0.473 0.000 1.215 172 Q HN 0.547 nan 8.270 nan 0.000 0.427 173 G N 1.658 110.524 108.800 0.110 0.000 2.532 173 G HA2 0.283 4.243 3.960 0.000 0.000 0.291 173 G HA3 0.283 4.243 3.960 0.000 0.000 0.291 173 G C -0.610 174.383 174.900 0.156 0.000 1.349 173 G CA -0.550 44.628 45.100 0.130 0.000 1.038 173 G HN 0.620 nan 8.290 nan 0.000 0.518 174 S N -1.086 114.684 115.700 0.117 0.000 2.593 174 S HA 0.210 4.680 4.470 0.000 0.000 0.269 174 S C -0.481 174.233 174.600 0.190 0.000 1.334 174 S CA -0.373 57.914 58.200 0.145 0.000 1.015 174 S CB 0.605 63.856 63.200 0.085 0.000 0.912 174 S HN 0.460 nan 8.310 nan 0.000 0.541 175 W N 2.548 123.871 121.300 0.038 0.000 2.184 175 W HA 0.433 5.093 4.660 0.000 0.000 0.338 175 W C 0.168 176.710 176.519 0.039 0.000 1.257 175 W CA -0.213 57.156 57.345 0.040 0.000 1.243 175 W CB 0.475 29.961 29.460 0.043 0.000 1.122 175 W HN 0.630 nan 8.180 nan 0.000 0.585 176 T N 3.475 117.531 114.554 -0.831 0.000 2.906 176 T HA 0.259 4.609 4.350 0.000 0.000 0.295 176 T C 0.077 173.782 174.700 -1.658 0.000 1.061 176 T CA -0.828 60.718 62.100 -0.923 0.000 1.000 176 T CB 1.616 70.236 68.868 -0.413 0.000 1.103 176 T HN 0.648 nan 8.240 nan 0.000 0.486 177 L N 1.982 122.530 121.223 -1.124 0.000 2.017 177 L HA 0.049 4.389 4.340 0.000 0.000 0.208 177 L C 2.491 179.125 176.870 -0.393 0.000 1.073 177 L CA 2.247 56.648 54.840 -0.731 0.000 0.745 177 L CB -1.239 40.723 42.059 -0.163 0.000 0.894 177 L HN 0.954 nan 8.230 nan 0.000 0.432 178 T N -0.627 113.743 114.554 -0.307 0.000 2.614 178 T HA -0.098 4.252 4.350 0.000 0.000 0.263 178 T C 1.527 176.115 174.700 -0.187 0.000 1.055 178 T CA 1.501 63.492 62.100 -0.182 0.000 1.162 178 T CB -0.874 67.910 68.868 -0.139 0.000 0.863 178 T HN 0.571 nan 8.240 nan 0.000 0.414 179 G N -0.006 108.645 108.800 -0.247 0.000 2.572 179 G HA2 0.391 4.351 3.960 0.000 0.000 0.216 179 G HA3 0.391 4.351 3.960 0.000 0.000 0.216 179 G C 0.875 175.646 174.900 -0.215 0.000 1.133 179 G CA 0.563 45.547 45.100 -0.195 0.000 0.791 179 G HN 0.875 nan 8.290 nan 0.000 0.538 180 G N -0.235 108.301 108.800 -0.440 0.000 2.569 180 G HA2 -0.254 3.707 3.960 0.000 0.000 0.259 180 G HA3 -0.254 3.707 3.960 0.000 0.000 0.259 180 G C -0.090 174.753 174.900 -0.094 0.000 1.263 180 G CA -0.230 44.694 45.100 -0.292 0.000 0.928 180 G HN 0.583 nan 8.290 nan 0.000 0.572 181 L N 3.047 124.404 121.223 0.224 0.000 2.315 181 L HA 0.337 4.678 4.340 0.000 0.000 0.283 181 L C -1.035 175.883 176.870 0.080 0.000 1.089 181 L CA -1.440 53.524 54.840 0.206 0.000 0.833 181 L CB 0.855 43.052 42.059 0.230 0.000 1.170 181 L HN 0.517 nan 8.230 nan 0.000 0.442 182 P HA 0.079 nan 4.420 nan 0.000 0.272 182 P C -0.472 176.821 177.300 -0.012 0.000 1.230 182 P CA -0.468 62.634 63.100 0.003 0.000 0.788 182 P CB 0.702 32.401 31.700 -0.002 0.000 0.949 183 E N -0.178 120.005 120.200 -0.028 0.000 2.398 183 E HA 0.279 4.629 4.350 0.000 0.000 0.263 183 E C 0.177 176.733 176.600 -0.073 0.000 1.046 183 E CA -0.318 56.054 56.400 -0.047 0.000 0.908 183 E CB 0.597 30.273 29.700 -0.040 0.000 0.963 183 E HN 0.508 nan 8.360 nan 0.000 0.431 184 A N 3.763 126.515 122.820 -0.113 0.000 2.445 184 A HA 0.073 4.393 4.320 0.000 0.000 0.242 184 A C 0.019 177.544 177.584 -0.099 0.000 1.075 184 A CA 0.047 51.993 52.037 -0.153 0.000 0.777 184 A CB 0.309 19.161 19.000 -0.247 0.000 1.013 184 A HN 0.511 nan 8.150 nan 0.000 0.493 185 K N 0.985 121.334 120.400 -0.086 0.000 2.168 185 K HA 0.287 4.608 4.320 0.000 0.000 0.258 185 K C -0.357 176.211 176.600 -0.054 0.000 1.010 185 K CA -0.356 55.897 56.287 -0.056 0.000 0.929 185 K CB 0.542 33.018 32.500 -0.039 0.000 0.998 185 K HN 0.571 nan 8.250 nan 0.000 0.479 186 K N 1.454 121.827 120.400 -0.044 0.000 2.237 186 K HA 0.010 4.330 4.320 0.000 0.000 0.270 186 K C 0.770 177.349 176.600 -0.036 0.000 1.015 186 K CA 0.131 56.394 56.287 -0.039 0.000 0.949 186 K CB 0.755 33.234 32.500 -0.036 0.000 0.976 186 K HN 0.485 nan 8.250 nan 0.000 0.472 187 E N 1.394 121.575 120.200 -0.033 0.000 2.049 187 E HA -0.278 4.072 4.350 0.000 0.000 0.198 187 E C 1.265 177.842 176.600 -0.038 0.000 1.007 187 E CA 1.918 58.300 56.400 -0.030 0.000 0.809 187 E CB 0.005 29.684 29.700 -0.034 0.000 0.749 187 E HN 0.768 nan 8.360 nan 0.000 0.450 188 D N 0.584 120.960 120.400 -0.040 0.000 2.315 188 D HA -0.238 4.402 4.640 0.000 0.000 0.211 188 D C 1.280 177.546 176.300 -0.055 0.000 0.977 188 D CA 1.133 55.106 54.000 -0.045 0.000 0.894 188 D CB -0.297 40.480 40.800 -0.039 0.000 0.910 188 D HN 0.320 nan 8.370 nan 0.000 0.490 189 E N -0.480 119.689 120.200 -0.052 0.000 2.216 189 E HA 0.073 4.423 4.350 0.000 0.000 0.192 189 E C 0.357 176.909 176.600 -0.079 0.000 0.988 189 E CA 0.128 56.493 56.400 -0.059 0.000 0.834 189 E CB 0.214 29.886 29.700 -0.047 0.000 0.772 189 E HN 0.360 nan 8.360 nan 0.000 0.479 190 L N 1.658 122.836 121.223 -0.074 0.000 2.264 190 L HA 0.184 4.525 4.340 0.000 0.000 0.289 190 L C -1.696 175.067 176.870 -0.179 0.000 1.044 190 L CA -1.770 53.009 54.840 -0.102 0.000 0.807 190 L CB 0.846 42.889 42.059 -0.026 0.000 1.192 190 L HN -0.134 nan 8.230 nan 0.000 0.425 191 P HA -0.126 nan 4.420 nan 0.000 0.211 191 P C 0.065 177.069 177.300 -0.494 0.000 1.179 191 P CA 1.272 64.007 63.100 -0.608 0.000 0.910 191 P CB 0.063 31.042 31.700 -1.201 0.000 0.785 192 F N -2.011 117.957 119.950 0.030 0.000 2.380 192 F HA 0.389 4.916 4.527 0.000 0.000 0.319 192 F C 1.238 177.103 175.800 0.108 0.000 1.113 192 F CA -0.742 57.285 58.000 0.046 0.000 1.056 192 F CB 0.083 39.076 39.000 -0.013 0.000 1.289 192 F HN -0.015 nan 8.300 nan 0.000 0.515 193 H N 0.702 119.899 119.070 0.211 0.000 2.800 193 H HA 0.582 5.138 4.556 0.000 0.000 0.322 193 H C -1.885 173.511 175.328 0.114 0.000 0.979 193 H CA -0.526 55.597 56.048 0.125 0.000 1.277 193 H CB 1.440 31.253 29.762 0.085 0.000 1.484 193 H HN 0.475 nan 8.280 nan 0.000 0.512 194 V N 5.599 125.369 119.914 -0.240 0.000 2.630 194 V HA 0.218 4.338 4.120 0.000 0.000 0.305 194 V C -0.134 175.702 176.094 -0.430 0.000 1.046 194 V CA -0.772 61.364 62.300 -0.274 0.000 0.934 194 V CB 2.037 33.882 31.823 0.037 0.000 1.003 194 V HN 0.534 nan 8.190 nan 0.000 0.451 195 V N 3.838 123.560 119.914 -0.320 0.000 2.350 195 V HA 0.694 4.814 4.120 0.000 0.000 0.276 195 V C 0.337 176.376 176.094 -0.091 0.000 1.028 195 V CA -0.387 61.777 62.300 -0.226 0.000 0.860 195 V CB 1.300 33.001 31.823 -0.204 0.000 0.990 195 V HN 0.962 nan 8.190 nan 0.000 0.453 196 A N 5.015 127.777 122.820 -0.097 0.000 2.287 196 A HA 0.713 5.034 4.320 0.000 0.000 0.317 196 A C -0.989 176.467 177.584 -0.213 0.000 1.220 196 A CA -0.473 51.551 52.037 -0.023 0.000 0.835 196 A CB 0.343 19.398 19.000 0.091 0.000 1.180 196 A HN 0.701 nan 8.150 nan 0.000 0.500 197 Y N 1.642 121.716 120.300 -0.377 0.000 2.402 197 Y HA 0.165 4.715 4.550 0.000 0.000 0.333 197 Y C 0.658 176.083 175.900 -0.791 0.000 1.076 197 Y CA 0.598 58.317 58.100 -0.635 0.000 1.299 197 Y CB 0.845 38.713 38.460 -0.987 0.000 1.197 197 Y HN 0.699 nan 8.280 nan 0.000 0.517 198 D N 3.976 124.121 120.400 -0.424 0.000 2.422 198 D HA 0.084 4.724 4.640 0.000 0.000 0.227 198 D C -0.613 175.609 176.300 -0.131 0.000 1.190 198 D CA -0.053 53.807 54.000 -0.233 0.000 0.905 198 D CB -0.113 40.648 40.800 -0.065 0.000 1.034 198 D HN 0.299 nan 8.370 nan 0.000 0.507 199 F N 1.409 121.380 119.950 0.035 0.000 2.639 199 F HA 0.362 4.889 4.527 0.000 0.000 0.300 199 F C 1.672 177.468 175.800 -0.007 0.000 1.109 199 F CA -0.461 57.552 58.000 0.022 0.000 1.335 199 F CB 0.315 39.293 39.000 -0.037 0.000 1.014 199 F HN 0.546 nan 8.300 nan 0.000 0.537 200 G N 0.538 109.406 108.800 0.114 0.000 2.468 200 G HA2 0.127 4.087 3.960 0.000 0.000 0.143 200 G HA3 0.127 4.087 3.960 0.000 0.000 0.143 200 G C 0.091 174.978 174.900 -0.023 0.000 1.065 200 G CA -0.558 44.550 45.100 0.013 0.000 0.776 200 G HN 0.546 nan 8.290 nan 0.000 0.486 201 A N 0.312 123.129 122.820 -0.005 0.000 2.546 201 A HA 0.520 4.840 4.320 0.000 0.000 0.243 201 A C 0.821 178.382 177.584 -0.039 0.000 1.063 201 A CA 0.622 52.654 52.037 -0.008 0.000 0.757 201 A CB 0.295 19.282 19.000 -0.021 0.000 0.991 201 A HN 0.532 nan 8.150 nan 0.000 0.503 202 K N 1.813 122.205 120.400 -0.014 0.000 2.276 202 K HA 0.161 4.481 4.320 0.000 0.000 0.283 202 K C 0.977 177.515 176.600 -0.104 0.000 1.044 202 K CA -0.331 55.938 56.287 -0.031 0.000 0.944 202 K CB 0.914 33.425 32.500 0.018 0.000 1.012 202 K HN 0.708 nan 8.250 nan 0.000 0.472 203 R N 1.536 121.964 120.500 -0.120 0.000 2.159 203 R HA -0.195 4.145 4.340 0.000 0.000 0.237 203 R C 1.507 177.701 176.300 -0.177 0.000 1.131 203 R CA 1.278 57.235 56.100 -0.239 0.000 0.982 203 R CB -0.249 30.009 30.300 -0.070 0.000 0.868 203 R HN 0.540 nan 8.270 nan 0.000 0.453 204 N N 0.957 119.618 118.700 -0.066 0.000 2.244 204 N HA -0.063 4.677 4.740 0.000 0.000 0.183 204 N C 1.591 177.055 175.510 -0.077 0.000 1.016 204 N CA 0.911 53.938 53.050 -0.037 0.000 0.866 204 N CB 0.004 38.490 38.487 -0.001 0.000 0.980 204 N HN 0.163 nan 8.380 nan 0.000 0.430 205 I N 0.197 120.731 120.570 -0.060 0.000 2.179 205 I HA -0.290 3.880 4.170 0.000 0.000 0.242 205 I C 1.777 177.763 176.117 -0.218 0.000 1.088 205 I CA 0.930 62.200 61.300 -0.050 0.000 1.357 205 I CB -0.381 37.623 38.000 0.006 0.000 1.051 205 I HN 0.159 nan 8.210 nan 0.000 0.409 206 L N 0.104 121.136 121.223 -0.318 0.000 2.017 206 L HA -0.199 4.141 4.340 0.000 0.000 0.208 206 L C 2.745 179.507 176.870 -0.180 0.000 1.073 206 L CA 1.461 56.038 54.840 -0.438 0.000 0.745 206 L CB -0.806 40.587 42.059 -1.110 0.000 0.894 206 L HN 0.137 nan 8.230 nan 0.000 0.432 207 R N -0.149 120.314 120.500 -0.062 0.000 2.081 207 R HA -0.105 4.235 4.340 0.000 0.000 0.235 207 R C 2.389 178.692 176.300 0.005 0.000 1.131 207 R CA 1.535 57.740 56.100 0.175 0.000 0.960 207 R CB -0.260 30.159 30.300 0.199 0.000 0.856 207 R HN 0.315 nan 8.270 nan 0.000 0.436 208 M N 0.136 119.633 119.600 -0.172 0.000 2.296 208 M HA -0.135 4.345 4.480 0.000 0.000 0.265 208 M C 1.921 177.982 176.300 -0.397 0.000 1.064 208 M CA 1.282 56.357 55.300 -0.375 0.000 1.109 208 M CB -0.006 32.179 32.600 -0.691 0.000 1.396 208 M HN 0.196 nan 8.290 nan 0.000 0.430 209 L N -1.085 119.984 121.223 -0.257 0.000 2.095 209 L HA -0.127 4.213 4.340 0.000 0.000 0.204 209 L C 2.359 179.249 176.870 0.032 0.000 1.080 209 L CA 0.588 55.383 54.840 -0.075 0.000 0.759 209 L CB -0.467 41.584 42.059 -0.014 0.000 0.914 209 L HN 0.062 nan 8.230 nan 0.000 0.439 210 V N -0.095 119.861 119.914 0.071 0.000 2.332 210 V HA -0.317 3.803 4.120 0.000 0.000 0.248 210 V C 2.066 178.198 176.094 0.063 0.000 1.055 210 V CA 1.896 64.266 62.300 0.116 0.000 1.038 210 V CB -0.518 31.420 31.823 0.191 0.000 0.651 210 V HN 0.432 nan 8.190 nan 0.000 0.450 211 D N 0.110 120.524 120.400 0.023 0.000 2.190 211 D HA -0.164 4.476 4.640 0.000 0.000 0.200 211 D C 2.118 178.426 176.300 0.013 0.000 0.992 211 D CA 1.213 55.213 54.000 -0.000 0.000 0.854 211 D CB -0.218 40.552 40.800 -0.050 0.000 0.936 211 D HN 0.428 nan 8.370 nan 0.000 0.462 212 R N -0.738 119.780 120.500 0.031 0.000 2.426 212 R HA 0.334 4.674 4.340 0.000 0.000 0.263 212 R C 0.869 177.271 176.300 0.170 0.000 0.961 212 R CA 0.376 56.531 56.100 0.091 0.000 1.086 212 R CB 0.459 30.817 30.300 0.096 0.000 1.186 212 R HN 0.046 nan 8.270 nan 0.000 0.537 213 G N 0.653 109.511 108.800 0.097 0.000 2.248 213 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 213 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 213 G C -0.175 174.790 174.900 0.109 0.000 1.085 213 G CA -0.421 44.696 45.100 0.028 0.000 0.845 213 G HN 0.357 nan 8.290 nan 0.000 0.494 214 C N 0.065 119.465 119.300 0.167 0.000 2.417 214 C HA 0.828 5.288 4.460 0.000 0.000 0.324 214 C C 0.684 175.774 174.990 0.166 0.000 1.240 214 C CA -0.980 58.166 59.018 0.214 0.000 1.632 214 C CB 1.515 29.380 27.740 0.208 0.000 2.241 214 C HN 0.765 nan 8.230 nan 0.000 0.499 215 R N 3.459 124.072 120.500 0.189 0.000 2.338 215 R HA 0.784 5.124 4.340 0.000 0.000 0.317 215 R C -1.601 174.872 176.300 0.288 0.000 0.968 215 R CA -0.363 55.857 56.100 0.201 0.000 0.849 215 R CB 0.555 30.943 30.300 0.147 0.000 1.128 215 R HN 0.779 nan 8.270 nan 0.000 0.448 216 L N 2.444 123.820 121.223 0.256 0.000 2.330 216 L HA 0.529 4.870 4.340 0.000 0.000 0.271 216 L C -0.260 176.726 176.870 0.194 0.000 1.013 216 L CA -0.985 53.980 54.840 0.208 0.000 0.816 216 L CB 2.436 44.587 42.059 0.153 0.000 1.287 216 L HN 0.631 nan 8.230 nan 0.000 0.435 217 T N 2.834 117.462 114.554 0.123 0.000 2.864 217 T HA 0.476 4.826 4.350 0.000 0.000 0.310 217 T C -0.304 174.310 174.700 -0.145 0.000 1.040 217 T CA -0.398 61.735 62.100 0.056 0.000 0.977 217 T CB 0.569 69.595 68.868 0.264 0.000 0.976 217 T HN 0.120 nan 8.240 nan 0.000 0.459 218 I N 4.707 125.060 120.570 -0.362 0.000 2.441 218 I HA 0.385 4.555 4.170 0.000 0.000 0.287 218 I C 0.559 176.455 176.117 -0.368 0.000 1.049 218 I CA -1.085 59.924 61.300 -0.485 0.000 1.381 218 I CB 0.408 37.848 38.000 -0.933 0.000 1.409 218 I HN 0.369 nan 8.210 nan 0.000 0.523 219 V N 5.351 125.064 119.914 -0.335 0.000 2.823 219 V HA 0.728 4.848 4.120 0.000 0.000 0.312 219 V C -2.723 173.213 176.094 -0.262 0.000 1.072 219 V CA -2.471 59.641 62.300 -0.312 0.000 0.937 219 V CB 1.890 33.435 31.823 -0.464 0.000 1.013 219 V HN 0.490 nan 8.190 nan 0.000 0.430 220 P HA 0.190 nan 4.420 nan 0.000 0.267 220 P C 0.872 178.181 177.300 0.016 0.000 1.200 220 P CA 0.719 63.800 63.100 -0.031 0.000 0.772 220 P CB 0.871 32.573 31.700 0.002 0.000 0.855 221 A N 3.180 126.100 122.820 0.168 0.000 1.927 221 A HA -0.283 4.037 4.320 0.000 0.000 0.220 221 A C 1.841 179.782 177.584 0.594 0.000 1.185 221 A CA 1.935 54.283 52.037 0.518 0.000 0.639 221 A CB -1.275 18.073 19.000 0.580 0.000 0.820 221 A HN 0.608 nan 8.150 nan 0.000 0.451 222 Q N -0.228 119.659 119.800 0.144 0.000 2.444 222 Q HA 0.081 4.422 4.340 0.000 0.000 0.206 222 Q C 0.157 176.258 176.000 0.167 0.000 0.948 222 Q CA 0.342 56.138 55.803 -0.012 0.000 0.946 222 Q CB -0.123 28.439 28.738 -0.294 0.000 1.027 222 Q HN 0.554 nan 8.270 nan 0.000 0.513 223 T N 1.200 115.881 114.554 0.212 0.000 2.946 223 T HA 0.072 4.422 4.350 0.000 0.000 0.311 223 T C 0.328 175.208 174.700 0.299 0.000 1.063 223 T CA -0.013 62.176 62.100 0.149 0.000 1.139 223 T CB 0.596 69.424 68.868 -0.067 0.000 0.994 223 T HN 0.330 nan 8.240 nan 0.000 0.547 224 S N 1.955 117.764 115.700 0.182 0.000 2.565 224 S HA 0.507 4.977 4.470 0.000 0.000 0.274 224 S C 1.602 176.305 174.600 0.171 0.000 1.309 224 S CA -0.531 57.756 58.200 0.146 0.000 1.043 224 S CB 1.258 64.505 63.200 0.078 0.000 0.939 224 S HN 0.779 nan 8.310 nan 0.000 0.504 225 A N 2.462 125.299 122.820 0.029 0.000 1.873 225 A HA -0.158 4.162 4.320 0.000 0.000 0.218 225 A C 2.011 179.693 177.584 0.163 0.000 1.193 225 A CA 2.116 54.132 52.037 -0.035 0.000 0.629 225 A CB -1.352 17.370 19.000 -0.464 0.000 0.826 225 A HN 0.905 nan 8.150 nan 0.000 0.447 226 E N 0.169 120.415 120.200 0.076 0.000 2.086 226 E HA -0.218 4.132 4.350 0.000 0.000 0.200 226 E C 1.654 178.321 176.600 0.111 0.000 1.012 226 E CA 1.737 58.189 56.400 0.086 0.000 0.812 226 E CB -0.422 29.309 29.700 0.051 0.000 0.743 226 E HN 0.660 nan 8.360 nan 0.000 0.453 227 D N -0.861 119.606 120.400 0.111 0.000 2.117 227 D HA -0.105 4.536 4.640 0.000 0.000 0.197 227 D C 1.876 178.249 176.300 0.121 0.000 0.987 227 D CA 0.785 54.844 54.000 0.099 0.000 0.829 227 D CB -0.077 40.770 40.800 0.078 0.000 0.961 227 D HN 0.003 nan 8.370 nan 0.000 0.460 228 V N 0.481 120.509 119.914 0.189 0.000 2.237 228 V HA -0.221 3.899 4.120 0.000 0.000 0.245 228 V C 2.550 178.752 176.094 0.181 0.000 1.046 228 V CA 1.208 63.627 62.300 0.199 0.000 1.007 228 V CB -0.544 31.501 31.823 0.369 0.000 0.638 228 V HN 0.231 nan 8.190 nan 0.000 0.445 229 L N -0.279 121.087 121.223 0.238 0.000 2.089 229 L HA -0.291 4.049 4.340 0.000 0.000 0.213 229 L C 2.602 179.556 176.870 0.139 0.000 1.079 229 L CA 1.847 56.802 54.840 0.191 0.000 0.758 229 L CB -0.716 41.460 42.059 0.196 0.000 0.891 229 L HN 0.332 nan 8.230 nan 0.000 0.433 230 K N -0.427 120.046 120.400 0.122 0.000 2.152 230 K HA -0.194 4.126 4.320 0.000 0.000 0.206 230 K C 2.016 178.674 176.600 0.096 0.000 1.048 230 K CA 1.443 57.787 56.287 0.095 0.000 0.933 230 K CB -0.242 32.306 32.500 0.079 0.000 0.721 230 K HN 0.391 nan 8.250 nan 0.000 0.447 231 M N 0.173 119.841 119.600 0.114 0.000 2.460 231 M HA -0.073 4.407 4.480 0.000 0.000 0.263 231 M C -0.371 176.030 176.300 0.167 0.000 1.071 231 M CA 0.706 56.089 55.300 0.137 0.000 1.096 231 M CB -0.530 32.173 32.600 0.171 0.000 1.408 231 M HN 0.169 nan 8.290 nan 0.000 0.463 232 N N 0.427 119.217 118.700 0.150 0.000 2.681 232 N HA -0.092 4.648 4.740 0.000 0.000 0.259 232 N C -2.654 172.982 175.510 0.210 0.000 1.066 232 N CA -0.197 52.951 53.050 0.164 0.000 0.717 232 N CB -0.873 37.697 38.487 0.137 0.000 0.885 232 N HN 0.273 nan 8.380 nan 0.000 0.547 233 P HA 0.147 nan 4.420 nan 0.000 0.280 233 P C -0.092 177.250 177.300 0.070 0.000 1.244 233 P CA -0.129 63.005 63.100 0.058 0.000 0.784 233 P CB 0.920 32.569 31.700 -0.084 0.000 0.913 234 D N 0.958 121.402 120.400 0.073 0.000 2.317 234 D HA 0.091 4.731 4.640 0.000 0.000 0.211 234 D C 1.026 177.243 176.300 -0.138 0.000 0.966 234 D CA 1.142 55.207 54.000 0.109 0.000 0.876 234 D CB 0.364 41.270 40.800 0.178 0.000 0.927 234 D HN 0.634 nan 8.370 nan 0.000 0.519 235 G N -0.259 108.442 108.800 -0.165 0.000 2.489 235 G HA2 0.465 4.425 3.960 0.000 0.000 0.291 235 G HA3 0.465 4.425 3.960 0.000 0.000 0.291 235 G C -1.658 173.227 174.900 -0.025 0.000 1.487 235 G CA -0.768 44.249 45.100 -0.138 0.000 0.795 235 G HN 0.001 nan 8.290 nan 0.000 0.513 236 I N 0.291 120.885 120.570 0.040 0.000 2.569 236 I HA 0.608 4.778 4.170 0.000 0.000 0.296 236 I C -1.178 175.005 176.117 0.110 0.000 1.028 236 I CA -0.877 60.390 61.300 -0.055 0.000 1.082 236 I CB 2.237 39.978 38.000 -0.432 0.000 1.264 236 I HN 0.462 nan 8.210 nan 0.000 0.429 237 F N 6.928 126.836 119.950 -0.071 0.000 2.507 237 F HA 0.608 5.135 4.527 0.000 0.000 0.325 237 F C -1.384 174.311 175.800 -0.175 0.000 1.116 237 F CA -0.746 57.153 58.000 -0.167 0.000 0.930 237 F CB 1.242 40.167 39.000 -0.125 0.000 1.146 237 F HN 0.145 nan 8.300 nan 0.000 0.447 238 L N 6.476 126.923 121.223 -1.292 0.000 2.297 238 L HA 0.376 4.717 4.340 0.000 0.000 0.277 238 L C 0.516 176.615 176.870 -1.285 0.000 1.040 238 L CA -0.735 53.559 54.840 -0.910 0.000 0.867 238 L CB 0.643 42.476 42.059 -0.376 0.000 1.244 238 L HN 0.752 nan 8.230 nan 0.000 0.433 239 S N 2.559 117.672 115.700 -0.978 0.000 2.592 239 S HA 0.089 4.559 4.470 0.000 0.000 0.256 239 S C 0.390 174.923 174.600 -0.113 0.000 1.369 239 S CA -0.547 57.408 58.200 -0.408 0.000 0.984 239 S CB 0.499 63.649 63.200 -0.084 0.000 0.919 239 S HN 0.743 nan 8.310 nan 0.000 0.576 240 N N 0.616 119.307 118.700 -0.015 0.000 2.347 240 N HA 0.581 5.321 4.740 0.000 0.000 0.253 240 N C 0.122 175.670 175.510 0.065 0.000 1.274 240 N CA -0.043 53.013 53.050 0.009 0.000 0.941 240 N CB 0.395 38.951 38.487 0.115 0.000 1.200 240 N HN 1.113 nan 8.380 nan 0.000 0.514 241 G N -1.312 107.507 108.800 0.033 0.000 2.355 241 G HA2 0.322 4.282 3.960 0.000 0.000 0.296 241 G HA3 0.322 4.282 3.960 0.000 0.000 0.296 241 G C -3.351 171.552 174.900 0.004 0.000 1.507 241 G CA -0.880 44.240 45.100 0.034 0.000 0.823 241 G HN 0.507 nan 8.290 nan 0.000 0.569 242 P HA 0.541 nan 4.420 nan 0.000 0.274 242 P C 1.006 178.331 177.300 0.041 0.000 1.256 242 P CA 1.266 64.393 63.100 0.046 0.000 0.795 242 P CB 0.933 32.678 31.700 0.075 0.000 1.038 243 G N 0.269 109.131 108.800 0.104 0.000 2.698 243 G HA2 -0.181 3.779 3.960 0.000 0.000 0.233 243 G HA3 -0.181 3.779 3.960 0.000 0.000 0.233 243 G C -0.866 173.959 174.900 -0.125 0.000 1.352 243 G CA -0.252 44.894 45.100 0.077 0.000 0.879 243 G HN 0.679 nan 8.290 nan 0.000 0.567 244 D N 0.983 121.156 120.400 -0.378 0.000 2.264 244 D HA 0.453 5.093 4.640 0.000 0.000 0.250 244 D C -0.477 175.443 176.300 -0.632 0.000 1.113 244 D CA -1.565 51.853 54.000 -0.970 0.000 0.871 244 D CB 1.602 42.011 40.800 -0.651 0.000 1.167 244 D HN 0.046 nan 8.370 nan 0.000 0.447 245 P HA -0.050 nan 4.420 nan 0.000 0.217 245 P C 1.107 178.136 177.300 -0.452 0.000 1.154 245 P CA 0.881 63.677 63.100 -0.506 0.000 0.841 245 P CB 0.122 31.552 31.700 -0.449 0.000 0.788 246 A N 1.880 124.445 122.820 -0.424 0.000 1.894 246 A HA -0.182 4.138 4.320 0.000 0.000 0.220 246 A C -0.194 177.222 177.584 -0.280 0.000 1.237 246 A CA 2.989 54.838 52.037 -0.314 0.000 0.660 246 A CB -2.604 16.240 19.000 -0.261 0.000 0.835 246 A HN 0.266 nan 8.150 nan 0.000 0.461 247 P HA 0.059 nan 4.420 nan 0.000 0.244 247 P C -0.163 176.992 177.300 -0.243 0.000 1.211 247 P CA 0.356 63.338 63.100 -0.197 0.000 0.760 247 P CB -0.732 30.885 31.700 -0.138 0.000 0.961 248 C N 1.955 121.014 119.300 -0.401 0.000 2.687 248 C HA 0.069 4.529 4.460 0.000 0.000 0.465 248 C C 1.993 176.495 174.990 -0.813 0.000 1.304 248 C CA -0.494 58.096 59.018 -0.714 0.000 1.620 248 C CB -1.984 25.233 27.740 -0.872 0.000 2.212 248 C HN 0.373 nan 8.230 nan 0.000 0.616 249 D N 1.691 121.831 120.400 -0.433 0.000 2.200 249 D HA -0.325 4.315 4.640 0.000 0.000 0.192 249 D C 1.437 177.586 176.300 -0.251 0.000 1.008 249 D CA 2.264 56.102 54.000 -0.270 0.000 0.872 249 D CB -0.711 40.023 40.800 -0.110 0.000 0.923 249 D HN 0.679 nan 8.370 nan 0.000 0.447 250 Y N 0.032 120.282 120.300 -0.083 0.000 2.128 250 Y HA 0.052 4.602 4.550 0.000 0.000 0.284 250 Y C 2.855 178.705 175.900 -0.083 0.000 1.154 250 Y CA 1.110 59.177 58.100 -0.055 0.000 1.149 250 Y CB -1.189 37.272 38.460 0.002 0.000 0.976 250 Y HN 0.112 nan 8.280 nan 0.000 0.505 251 A N 1.364 123.900 122.820 -0.474 0.000 1.898 251 A HA -0.073 4.247 4.320 0.000 0.000 0.216 251 A C 2.280 179.662 177.584 -0.337 0.000 1.181 251 A CA 1.799 53.627 52.037 -0.348 0.000 0.620 251 A CB -1.099 17.533 19.000 -0.613 0.000 0.819 251 A HN 0.575 nan 8.150 nan 0.000 0.442 252 I N -0.755 119.590 120.570 -0.374 0.000 2.113 252 I HA -0.240 3.930 4.170 0.000 0.000 0.238 252 I C 2.652 178.632 176.117 -0.227 0.000 1.070 252 I CA 1.820 62.947 61.300 -0.289 0.000 1.332 252 I CB -0.956 36.876 38.000 -0.280 0.000 1.044 252 I HN 0.228 nan 8.210 nan 0.000 0.402 253 T N 0.878 115.314 114.554 -0.198 0.000 2.653 253 T HA -0.269 4.081 4.350 0.000 0.000 0.268 253 T C 2.005 176.571 174.700 -0.225 0.000 1.035 253 T CA 1.824 63.826 62.100 -0.163 0.000 1.154 253 T CB -0.393 68.410 68.868 -0.107 0.000 0.862 253 T HN 0.520 nan 8.240 nan 0.000 0.441 254 A N 0.874 123.531 122.820 -0.271 0.000 1.865 254 A HA -0.070 4.250 4.320 0.000 0.000 0.217 254 A C 2.272 179.392 177.584 -0.774 0.000 1.191 254 A CA 1.567 53.298 52.037 -0.509 0.000 0.623 254 A CB -0.890 17.860 19.000 -0.417 0.000 0.826 254 A HN 0.520 nan 8.150 nan 0.000 0.444 255 I N -0.372 119.948 120.570 -0.416 0.000 2.194 255 I HA -0.378 3.792 4.170 0.000 0.000 0.246 255 I C 2.804 178.850 176.117 -0.117 0.000 1.093 255 I CA 1.925 63.149 61.300 -0.127 0.000 1.355 255 I CB -0.396 37.555 38.000 -0.081 0.000 1.046 255 I HN 0.437 nan 8.210 nan 0.000 0.413 256 Q N 0.145 119.846 119.800 -0.166 0.000 2.135 256 Q HA -0.276 4.064 4.340 0.000 0.000 0.204 256 Q C 2.210 178.151 176.000 -0.098 0.000 0.981 256 Q CA 1.576 57.315 55.803 -0.108 0.000 0.856 256 Q CB -0.098 28.574 28.738 -0.109 0.000 0.902 256 Q HN 0.274 nan 8.270 nan 0.000 0.425 257 K N -0.052 120.226 120.400 -0.204 0.000 2.057 257 K HA -0.130 4.190 4.320 0.000 0.000 0.207 257 K C 1.540 178.114 176.600 -0.045 0.000 1.049 257 K CA 1.265 57.445 56.287 -0.178 0.000 0.931 257 K CB -0.109 32.203 32.500 -0.313 0.000 0.714 257 K HN 0.098 nan 8.250 nan 0.000 0.440 258 F N 0.431 120.380 119.950 -0.002 0.000 2.186 258 F HA -0.043 4.484 4.527 0.000 0.000 0.299 258 F C 1.559 177.359 175.800 0.001 0.000 1.090 258 F CA 0.778 58.781 58.000 0.004 0.000 1.307 258 F CB -0.595 38.399 39.000 -0.009 0.000 1.019 258 F HN -0.066 nan 8.300 nan 0.000 0.489 259 L N -0.233 121.093 121.223 0.171 0.000 2.675 259 L HA -0.081 4.259 4.340 0.000 0.000 0.238 259 L C 1.502 178.416 176.870 0.073 0.000 1.155 259 L CA 0.713 55.611 54.840 0.098 0.000 0.881 259 L CB -0.481 41.610 42.059 0.054 0.000 1.008 259 L HN 0.222 nan 8.230 nan 0.000 0.443 260 E N -1.071 119.176 120.200 0.077 0.000 2.431 260 E HA 0.008 4.359 4.350 0.000 0.000 0.200 260 E C 0.946 177.593 176.600 0.079 0.000 0.995 260 E CA 0.195 56.631 56.400 0.060 0.000 0.915 260 E CB 0.565 30.289 29.700 0.041 0.000 0.930 260 E HN 0.444 nan 8.360 nan 0.000 0.496 261 T N -1.728 112.889 114.554 0.105 0.000 2.880 261 T HA 0.208 4.558 4.350 0.000 0.000 0.279 261 T C 0.521 175.289 174.700 0.113 0.000 0.990 261 T CA -0.668 61.503 62.100 0.118 0.000 0.938 261 T CB 1.073 70.027 68.868 0.143 0.000 1.206 261 T HN -0.307 nan 8.240 nan 0.000 0.573 262 D N -0.441 120.047 120.400 0.146 0.000 2.369 262 D HA 0.316 4.956 4.640 0.000 0.000 0.211 262 D C 0.455 176.794 176.300 0.065 0.000 1.077 262 D CA -0.169 53.932 54.000 0.168 0.000 0.842 262 D CB -0.136 40.819 40.800 0.259 0.000 0.947 262 D HN 0.521 nan 8.370 nan 0.000 0.509 263 I N 2.266 122.764 120.570 -0.120 0.000 2.692 263 I HA 0.064 4.234 4.170 0.000 0.000 0.284 263 I C -2.014 173.920 176.117 -0.306 0.000 1.159 263 I CA -1.475 59.498 61.300 -0.545 0.000 1.423 263 I CB 0.346 38.141 38.000 -0.342 0.000 1.380 263 I HN -0.289 nan 8.210 nan 0.000 0.580 264 P HA 0.197 nan 4.420 nan 0.000 0.276 264 P C -0.816 176.549 177.300 0.107 0.000 1.235 264 P CA -0.090 62.974 63.100 -0.060 0.000 0.772 264 P CB 0.965 32.621 31.700 -0.073 0.000 0.871 265 V N 5.071 125.080 119.914 0.158 0.000 2.540 265 V HA 0.506 4.626 4.120 0.000 0.000 0.302 265 V C -0.784 175.358 176.094 0.081 0.000 1.035 265 V CA -0.438 61.916 62.300 0.091 0.000 0.873 265 V CB 1.556 33.383 31.823 0.006 0.000 0.992 265 V HN 0.380 nan 8.190 nan 0.000 0.428 266 F N 3.527 123.243 119.950 -0.390 0.000 2.562 266 F HA 0.847 5.374 4.527 0.000 0.000 0.319 266 F C 0.176 175.603 175.800 -0.622 0.000 1.154 266 F CA -1.180 56.360 58.000 -0.766 0.000 0.931 266 F CB 1.793 39.934 39.000 -1.432 0.000 1.198 266 F HN 0.555 nan 8.300 nan 0.000 0.444 267 G N 6.491 114.859 108.800 -0.721 0.000 2.461 267 G HA2 0.667 4.627 3.960 0.000 0.000 0.323 267 G HA3 0.667 4.627 3.960 0.000 0.000 0.323 267 G C -1.141 173.246 174.900 -0.855 0.000 1.229 267 G CA -0.583 44.044 45.100 -0.788 0.000 0.941 267 G HN 0.678 nan 8.290 nan 0.000 0.477 271 G N -0.703 107.951 108.800 -0.243 0.000 2.450 271 G HA2 -0.345 3.615 3.960 0.000 0.000 0.220 271 G HA3 -0.345 3.615 3.960 0.000 0.000 0.220 271 G C 1.271 175.990 174.900 -0.301 0.000 1.130 271 G CA 1.429 46.359 45.100 -0.283 0.000 0.760 271 G HN 0.686 nan 8.290 nan 0.000 0.557 272 H N 0.359 119.202 119.070 -0.377 0.000 2.326 272 H HA -0.002 4.554 4.556 0.000 0.000 0.301 272 H C 2.589 177.755 175.328 -0.270 0.000 1.081 272 H CA 2.054 57.905 56.048 -0.327 0.000 1.334 272 H CB -0.131 29.424 29.762 -0.346 0.000 1.385 272 H HN 0.411 nan 8.280 nan 0.000 0.504 273 Q N 0.092 119.700 119.800 -0.320 0.000 2.119 273 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 273 Q C 2.527 178.308 176.000 -0.364 0.000 0.972 273 Q CA 1.544 57.130 55.803 -0.362 0.000 0.847 273 Q CB 0.016 28.609 28.738 -0.242 0.000 0.903 273 Q HN 0.476 nan 8.270 nan 0.000 0.433 274 L N 0.127 121.129 121.223 -0.368 0.000 2.017 274 L HA -0.199 4.141 4.340 0.000 0.000 0.208 274 L C 2.335 179.025 176.870 -0.302 0.000 1.073 274 L CA 0.605 55.221 54.840 -0.373 0.000 0.745 274 L CB -0.544 41.239 42.059 -0.460 0.000 0.894 274 L HN 0.286 nan 8.230 nan 0.000 0.432 275 L N 0.438 121.490 121.223 -0.285 0.000 2.012 275 L HA -0.197 4.143 4.340 0.000 0.000 0.210 275 L C 2.603 179.342 176.870 -0.219 0.000 1.073 275 L CA 2.148 56.853 54.840 -0.225 0.000 0.748 275 L CB -0.924 41.007 42.059 -0.214 0.000 0.891 275 L HN 0.159 nan 8.230 nan 0.000 0.431 276 A N -0.423 122.217 122.820 -0.300 0.000 1.877 276 A HA -0.179 4.141 4.320 0.000 0.000 0.216 276 A C 2.327 179.791 177.584 -0.200 0.000 1.186 276 A CA 2.072 53.948 52.037 -0.268 0.000 0.620 276 A CB -0.966 17.801 19.000 -0.387 0.000 0.822 276 A HN 0.524 nan 8.150 nan 0.000 0.443 277 L N -0.847 120.243 121.223 -0.222 0.000 2.046 277 L HA -0.205 4.135 4.340 0.000 0.000 0.208 277 L C 3.051 179.823 176.870 -0.163 0.000 1.077 277 L CA 1.098 55.824 54.840 -0.191 0.000 0.747 277 L CB -0.506 41.416 42.059 -0.228 0.000 0.896 277 L HN 0.457 nan 8.230 nan 0.000 0.432 278 A N -0.999 121.717 122.820 -0.173 0.000 2.070 278 A HA -0.141 4.179 4.320 0.000 0.000 0.220 278 A C 2.282 179.803 177.584 -0.104 0.000 1.159 278 A CA 1.834 53.785 52.037 -0.143 0.000 0.656 278 A CB -0.325 18.588 19.000 -0.145 0.000 0.800 278 A HN 0.434 nan 8.150 nan 0.000 0.453 279 S N -2.109 113.531 115.700 -0.101 0.000 2.548 279 S HA 0.395 4.865 4.470 0.000 0.000 0.215 279 S C 1.318 175.881 174.600 -0.062 0.000 0.976 279 S CA 0.677 58.837 58.200 -0.068 0.000 0.908 279 S CB 0.463 63.631 63.200 -0.053 0.000 0.781 279 S HN 1.532 nan 8.310 nan 0.000 0.519 280 G N 0.928 109.681 108.800 -0.078 0.000 2.192 280 G HA2 -0.043 3.917 3.960 0.000 0.000 0.193 280 G HA3 -0.043 3.917 3.960 0.000 0.000 0.193 280 G C 0.152 175.010 174.900 -0.070 0.000 0.999 280 G CA -0.224 44.836 45.100 -0.067 0.000 0.659 280 G HN 0.754 nan 8.290 nan 0.000 0.503 281 A N 0.005 122.773 122.820 -0.087 0.000 2.246 281 A HA 0.794 5.114 4.320 0.000 0.000 0.291 281 A C 0.353 177.880 177.584 -0.094 0.000 1.103 281 A CA -0.119 51.867 52.037 -0.085 0.000 0.844 281 A CB 0.655 19.596 19.000 -0.098 0.000 1.136 281 A HN 0.259 nan 8.150 nan 0.000 0.500 282 K N 0.537 120.890 120.400 -0.080 0.000 2.259 282 K HA 0.527 4.847 4.320 0.000 0.000 0.252 282 K C -0.754 175.804 176.600 -0.070 0.000 0.936 282 K CA -0.383 55.860 56.287 -0.074 0.000 0.810 282 K CB 1.883 34.352 32.500 -0.052 0.000 1.143 282 K HN 0.851 nan 8.250 nan 0.000 0.427 283 T N -1.866 112.645 114.554 -0.070 0.000 2.888 283 T HA 0.630 4.980 4.350 0.000 0.000 0.284 283 T C 0.141 174.857 174.700 0.026 0.000 1.017 283 T CA -0.757 61.321 62.100 -0.037 0.000 1.022 283 T CB 1.281 70.101 68.868 -0.079 0.000 1.013 283 T HN 0.382 nan 8.240 nan 0.000 0.465 284 V N -0.539 119.423 119.914 0.080 0.000 3.001 284 V HA 0.732 4.852 4.120 0.000 0.000 0.314 284 V C -0.513 175.678 176.094 0.162 0.000 1.099 284 V CA -1.386 60.972 62.300 0.097 0.000 0.989 284 V CB 1.793 33.629 31.823 0.020 0.000 1.040 284 V HN 1.106 nan 8.190 nan 0.000 0.434 285 K N 2.692 123.126 120.400 0.056 0.000 2.234 285 K HA 0.585 4.905 4.320 0.000 0.000 0.277 285 K C -0.243 176.204 176.600 -0.254 0.000 1.038 285 K CA -0.584 55.544 56.287 -0.265 0.000 0.888 285 K CB 1.209 33.507 32.500 -0.337 0.000 1.091 285 K HN 0.834 nan 8.250 nan 0.000 0.467 286 M N 3.269 122.665 119.600 -0.339 0.000 2.232 286 M HA 0.003 4.484 4.480 0.000 0.000 0.321 286 M C 1.558 177.698 176.300 -0.267 0.000 1.101 286 M CA 0.399 55.512 55.300 -0.312 0.000 1.181 286 M CB 0.724 33.053 32.600 -0.451 0.000 1.432 286 M HN 0.649 nan 8.290 nan 0.000 0.457 287 K N 1.510 121.775 120.400 -0.225 0.000 1.987 287 K HA -0.205 4.115 4.320 0.000 0.000 0.216 287 K C 1.101 177.693 176.600 -0.014 0.000 1.051 287 K CA 2.411 58.642 56.287 -0.093 0.000 0.942 287 K CB -0.026 32.460 32.500 -0.023 0.000 0.722 287 K HN 0.716 nan 8.250 nan 0.000 0.444 288 F N -2.175 117.738 119.950 -0.062 0.000 2.831 288 F HA 0.447 4.975 4.527 0.000 0.000 0.334 288 F C 0.551 176.277 175.800 -0.123 0.000 1.071 288 F CA 0.050 58.018 58.000 -0.053 0.000 1.172 288 F CB 0.195 39.223 39.000 0.047 0.000 1.054 288 F HN 0.280 nan 8.300 nan 0.000 0.572 289 G N 1.288 109.720 108.800 -0.614 0.000 2.642 289 G HA2 -0.208 3.752 3.960 0.000 0.000 0.231 289 G HA3 -0.208 3.752 3.960 0.000 0.000 0.231 289 G C -1.114 173.375 174.900 -0.685 0.000 1.338 289 G CA -0.204 44.455 45.100 -0.734 0.000 0.883 289 G HN 0.790 nan 8.290 nan 0.000 0.570 290 H N 0.103 118.610 119.070 -0.938 0.000 2.708 290 H HA 0.583 5.139 4.556 0.000 0.000 0.320 290 H C -0.880 174.015 175.328 -0.721 0.000 0.991 290 H CA -0.600 55.082 56.048 -0.610 0.000 1.243 290 H CB 1.180 30.625 29.762 -0.528 0.000 1.446 290 H HN 0.610 nan 8.280 nan 0.000 0.502 291 H N 2.249 121.392 119.070 0.121 0.000 3.092 291 H HA 0.556 5.112 4.556 0.000 0.000 0.308 291 H C 0.040 175.478 175.328 0.184 0.000 1.047 291 H CA -0.591 55.537 56.048 0.135 0.000 1.466 291 H CB 1.651 31.466 29.762 0.088 0.000 1.597 291 H HN 0.922 nan 8.280 nan 0.000 0.512 292 G N 0.065 109.043 108.800 0.297 0.000 2.342 292 G HA2 0.424 4.384 3.960 0.000 0.000 0.297 292 G HA3 0.424 4.384 3.960 0.000 0.000 0.297 292 G C -0.292 174.743 174.900 0.225 0.000 1.313 292 G CA -0.278 44.987 45.100 0.275 0.000 0.830 292 G HN 0.600 nan 8.290 nan 0.000 0.506 293 G N -0.622 108.295 108.800 0.195 0.000 4.110 293 G HA2 0.375 4.335 3.960 0.000 0.000 0.292 293 G HA3 0.375 4.335 3.960 0.000 0.000 0.292 293 G C 0.354 175.332 174.900 0.130 0.000 1.020 293 G CA 0.616 45.809 45.100 0.154 0.000 0.808 293 G HN 0.959 nan 8.290 nan 0.000 0.474 294 N N -0.942 117.843 118.700 0.143 0.000 2.241 294 N HA 0.083 4.823 4.740 0.000 0.000 0.238 294 N C -0.414 175.058 175.510 -0.064 0.000 1.244 294 N CA -0.640 52.461 53.050 0.084 0.000 0.880 294 N CB -0.553 38.019 38.487 0.142 0.000 1.179 294 N HN 0.307 nan 8.380 nan 0.000 0.513 295 H N 2.857 121.817 119.070 -0.183 0.000 3.017 295 H HA 0.215 4.771 4.556 0.000 0.000 0.276 295 H C -2.164 172.877 175.328 -0.477 0.000 1.062 295 H CA -1.201 54.530 56.048 -0.528 0.000 1.486 295 H CB 0.879 30.475 29.762 -0.277 0.000 1.507 295 H HN 0.142 nan 8.280 nan 0.000 0.508 296 P HA 0.024 nan 4.420 nan 0.000 0.276 296 P C -1.004 176.275 177.300 -0.034 0.000 1.235 296 P CA -0.141 62.807 63.100 -0.253 0.000 0.772 296 P CB 1.494 33.017 31.700 -0.295 0.000 0.871 297 V N 4.375 124.332 119.914 0.073 0.000 2.525 297 V HA 0.326 4.446 4.120 0.000 0.000 0.299 297 V C 0.318 176.521 176.094 0.182 0.000 1.034 297 V CA -0.708 61.687 62.300 0.158 0.000 0.863 297 V CB 1.922 33.886 31.823 0.234 0.000 0.999 297 V HN 0.466 nan 8.190 nan 0.000 0.423 298 K N 2.777 123.275 120.400 0.162 0.000 2.172 298 K HA 0.304 4.624 4.320 0.000 0.000 0.276 298 K C -0.529 176.147 176.600 0.126 0.000 1.013 298 K CA -0.571 55.791 56.287 0.125 0.000 0.913 298 K CB 1.005 33.547 32.500 0.069 0.000 1.055 298 K HN 0.735 nan 8.250 nan 0.000 0.461 299 D N 4.655 125.085 120.400 0.050 0.000 2.422 299 D HA -0.015 4.625 4.640 0.000 0.000 0.227 299 D C 1.271 177.480 176.300 -0.152 0.000 1.190 299 D CA -0.363 53.521 54.000 -0.193 0.000 0.905 299 D CB 0.913 41.646 40.800 -0.111 0.000 1.034 299 D HN 0.394 nan 8.370 nan 0.000 0.507 300 V N 1.912 121.730 119.914 -0.160 0.000 2.568 300 V HA -0.212 3.908 4.120 0.000 0.000 0.253 300 V C 1.737 177.782 176.094 -0.082 0.000 1.072 300 V CA 1.527 63.778 62.300 -0.083 0.000 1.084 300 V CB -0.606 31.187 31.823 -0.050 0.000 0.676 300 V HN 0.364 nan 8.190 nan 0.000 0.469 301 E N 0.336 120.462 120.200 -0.124 0.000 2.112 301 E HA -0.036 4.314 4.350 0.000 0.000 0.190 301 E C 2.143 178.696 176.600 -0.079 0.000 0.979 301 E CA 1.073 57.413 56.400 -0.100 0.000 0.814 301 E CB 0.008 29.632 29.700 -0.127 0.000 0.762 301 E HN 0.649 nan 8.360 nan 0.000 0.460 302 K N -0.141 120.209 120.400 -0.083 0.000 2.361 302 K HA 0.099 4.419 4.320 0.000 0.000 0.194 302 K C 0.077 176.657 176.600 -0.033 0.000 1.032 302 K CA 0.168 56.423 56.287 -0.054 0.000 1.048 302 K CB 0.439 32.908 32.500 -0.050 0.000 0.842 302 K HN -0.050 nan 8.250 nan 0.000 0.526 303 N N 0.808 119.488 118.700 -0.034 0.000 2.727 303 N HA -0.151 4.589 4.740 0.000 0.000 0.251 303 N C -1.301 174.207 175.510 -0.002 0.000 1.040 303 N CA 0.730 53.771 53.050 -0.014 0.000 0.712 303 N CB -0.968 37.513 38.487 -0.010 0.000 0.912 303 N HN 0.118 nan 8.380 nan 0.000 0.545 304 V N -1.946 117.970 119.914 0.003 0.000 2.709 304 V HA 0.863 4.983 4.120 0.000 0.000 0.308 304 V C 0.033 176.151 176.094 0.039 0.000 1.062 304 V CA -0.811 61.500 62.300 0.018 0.000 0.901 304 V CB 2.316 34.147 31.823 0.014 0.000 1.003 304 V HN -0.012 nan 8.190 nan 0.000 0.425 305 V N 6.404 126.342 119.914 0.040 0.000 2.532 305 V HA 0.633 4.753 4.120 0.000 0.000 0.295 305 V C 0.221 176.349 176.094 0.056 0.000 1.041 305 V CA -0.431 61.900 62.300 0.052 0.000 0.926 305 V CB 1.612 33.456 31.823 0.034 0.000 0.992 305 V HN 1.018 nan 8.190 nan 0.000 0.457 306 M N 4.898 124.544 119.600 0.077 0.000 2.464 306 M HA 0.628 5.108 4.480 0.000 0.000 0.308 306 M C -1.301 175.037 176.300 0.064 0.000 1.127 306 M CA -0.741 54.603 55.300 0.072 0.000 0.913 306 M CB 2.146 34.792 32.600 0.076 0.000 1.689 306 M HN 0.207 nan 8.290 nan 0.000 0.445 307 I N 2.775 123.375 120.570 0.051 0.000 2.371 307 I HA 0.459 4.629 4.170 0.000 0.000 0.290 307 I C 0.503 176.671 176.117 0.084 0.000 1.028 307 I CA 0.027 61.349 61.300 0.037 0.000 1.345 307 I CB 0.669 38.684 38.000 0.025 0.000 1.407 307 I HN 0.884 nan 8.210 nan 0.000 0.501 308 T N 2.078 116.693 114.554 0.103 0.000 2.887 308 T HA 0.838 5.188 4.350 0.000 0.000 0.292 308 T C -0.439 174.355 174.700 0.158 0.000 1.087 308 T CA -0.985 61.208 62.100 0.155 0.000 1.009 308 T CB 2.039 71.029 68.868 0.204 0.000 1.203 308 T HN 0.644 nan 8.240 nan 0.000 0.518 309 A N 1.699 124.632 122.820 0.188 0.000 2.276 309 A HA 0.654 4.974 4.320 0.000 0.000 0.300 309 A C -0.075 177.638 177.584 0.215 0.000 1.235 309 A CA -0.622 51.525 52.037 0.183 0.000 0.867 309 A CB 0.287 19.390 19.000 0.171 0.000 1.137 309 A HN 0.645 nan 8.150 nan 0.000 0.527 310 Q N 1.238 121.148 119.800 0.183 0.000 2.348 310 Q HA 0.471 4.811 4.340 0.000 0.000 0.271 310 Q C -1.159 174.956 176.000 0.191 0.000 1.067 310 Q CA -0.607 55.315 55.803 0.198 0.000 0.839 310 Q CB 2.186 30.970 28.738 0.078 0.000 1.354 310 Q HN 0.757 nan 8.270 nan 0.000 0.447 311 N N 1.430 120.270 118.700 0.235 0.000 2.976 311 N HA 0.103 4.843 4.740 0.000 0.000 0.220 311 N C -2.149 173.438 175.510 0.128 0.000 1.428 311 N CA -0.213 52.905 53.050 0.113 0.000 0.748 311 N CB 0.167 38.626 38.487 -0.048 0.000 1.484 311 N HN 0.759 nan 8.380 nan 0.000 0.578 312 H N -1.809 117.104 119.070 -0.261 0.000 3.038 312 H HA 0.619 5.175 4.556 0.000 0.000 0.362 312 H C 0.281 175.431 175.328 -0.297 0.000 1.167 312 H CA -1.052 54.883 56.048 -0.189 0.000 1.197 312 H CB 1.339 31.005 29.762 -0.161 0.000 1.840 312 H HN 0.104 nan 8.280 nan 0.000 0.540 313 G N 1.309 110.036 108.800 -0.123 0.000 3.062 313 G HA2 0.225 4.185 3.960 0.000 0.000 0.228 313 G HA3 0.225 4.185 3.960 0.000 0.000 0.228 313 G C -0.754 173.813 174.900 -0.556 0.000 1.094 313 G CA 0.008 44.917 45.100 -0.319 0.000 0.782 313 G HN 0.354 nan 8.290 nan 0.000 0.541 314 F N 0.123 120.043 119.950 -0.049 0.000 2.577 314 F HA 0.790 5.317 4.527 0.000 0.000 0.318 314 F C 0.260 176.064 175.800 0.005 0.000 1.065 314 F CA -0.962 57.012 58.000 -0.043 0.000 0.929 314 F CB 2.457 41.426 39.000 -0.052 0.000 1.237 314 F HN 0.091 nan 8.300 nan 0.000 0.468 315 A N 0.730 123.648 122.820 0.164 0.000 2.569 315 A HA 0.832 5.152 4.320 0.000 0.000 0.290 315 A C -1.815 175.792 177.584 0.039 0.000 1.136 315 A CA -0.780 51.306 52.037 0.081 0.000 0.710 315 A CB 1.376 20.392 19.000 0.026 0.000 1.303 315 A HN 0.447 nan 8.150 nan 0.000 0.413 316 V N 1.989 121.915 119.914 0.020 0.000 2.383 316 V HA 0.243 4.363 4.120 0.000 0.000 0.275 316 V C -0.278 175.812 176.094 -0.006 0.000 1.036 316 V CA -0.348 61.934 62.300 -0.029 0.000 0.889 316 V CB 1.240 33.008 31.823 -0.092 0.000 0.985 316 V HN 0.860 nan 8.190 nan 0.000 0.459 317 D N 3.557 123.946 120.400 -0.018 0.000 2.358 317 D HA 0.006 4.646 4.640 0.000 0.000 0.258 317 D C 1.141 177.437 176.300 -0.005 0.000 1.223 317 D CA 0.191 54.186 54.000 -0.008 0.000 0.886 317 D CB 1.202 41.994 40.800 -0.013 0.000 1.120 317 D HN 0.766 nan 8.370 nan 0.000 0.482 318 E N 3.465 123.671 120.200 0.010 0.000 2.077 318 E HA -0.217 4.133 4.350 0.000 0.000 0.193 318 E C 1.447 178.052 176.600 0.009 0.000 0.989 318 E CA 1.264 57.674 56.400 0.016 0.000 0.800 318 E CB -0.014 29.704 29.700 0.029 0.000 0.746 318 E HN 0.504 nan 8.360 nan 0.000 0.452 319 A N 0.136 122.959 122.820 0.006 0.000 2.248 319 A HA -0.062 4.258 4.320 0.000 0.000 0.210 319 A C 1.936 179.518 177.584 -0.004 0.000 1.174 319 A CA 1.477 53.516 52.037 0.003 0.000 0.750 319 A CB -0.576 18.426 19.000 0.003 0.000 0.780 319 A HN 0.460 nan 8.150 nan 0.000 0.478 320 T N -4.035 110.514 114.554 -0.010 0.000 3.040 320 T HA 0.377 4.727 4.350 0.000 0.000 0.266 320 T C 0.179 174.867 174.700 -0.020 0.000 1.005 320 T CA -0.439 61.650 62.100 -0.017 0.000 0.906 320 T CB -0.355 68.498 68.868 -0.025 0.000 1.082 320 T HN -0.012 nan 8.240 nan 0.000 0.531 321 L N 4.088 125.302 121.223 -0.015 0.000 2.540 321 L HA 0.300 4.640 4.340 0.000 0.000 0.276 321 L C -1.968 174.896 176.870 -0.010 0.000 1.212 321 L CA -1.323 53.508 54.840 -0.014 0.000 0.893 321 L CB -0.048 42.011 42.059 -0.001 0.000 1.138 321 L HN 0.143 nan 8.230 nan 0.000 0.491 322 P HA 0.108 nan 4.420 nan 0.000 0.275 322 P C 0.033 177.334 177.300 0.001 0.000 1.228 322 P CA -0.371 62.723 63.100 -0.010 0.000 0.786 322 P CB 0.739 32.430 31.700 -0.015 0.000 0.927 323 A N 2.974 125.796 122.820 0.003 0.000 2.186 323 A HA -0.206 4.114 4.320 0.000 0.000 0.219 323 A C 1.470 179.064 177.584 0.016 0.000 1.159 323 A CA 1.611 53.653 52.037 0.008 0.000 0.680 323 A CB -1.400 17.603 19.000 0.005 0.000 0.787 323 A HN 0.802 nan 8.150 nan 0.000 0.467 324 N N -1.201 117.510 118.700 0.018 0.000 2.398 324 N HA 0.199 4.939 4.740 0.000 0.000 0.188 324 N C -0.123 175.417 175.510 0.050 0.000 1.122 324 N CA -0.183 52.886 53.050 0.032 0.000 0.866 324 N CB 0.101 38.605 38.487 0.029 0.000 0.970 324 N HN 0.370 nan 8.380 nan 0.000 0.462 325 L N 2.230 123.478 121.223 0.041 0.000 2.319 325 L HA 0.379 4.719 4.340 0.000 0.000 0.281 325 L C -0.331 176.576 176.870 0.061 0.000 1.005 325 L CA -0.974 53.901 54.840 0.057 0.000 0.828 325 L CB 1.443 43.518 42.059 0.026 0.000 1.227 325 L HN 0.259 nan 8.230 nan 0.000 0.415 326 R N 3.382 123.937 120.500 0.091 0.000 2.460 326 R HA 0.604 4.944 4.340 0.000 0.000 0.303 326 R C -1.228 175.131 176.300 0.099 0.000 0.968 326 R CA -0.713 55.431 56.100 0.073 0.000 0.889 326 R CB 1.645 31.974 30.300 0.047 0.000 1.123 326 R HN 0.264 nan 8.270 nan 0.000 0.455 327 V N 3.714 123.673 119.914 0.074 0.000 2.521 327 V HA 0.031 4.151 4.120 0.000 0.000 0.286 327 V C 1.348 177.487 176.094 0.074 0.000 1.034 327 V CA 0.497 62.850 62.300 0.088 0.000 1.045 327 V CB 0.912 32.773 31.823 0.063 0.000 0.974 327 V HN 1.115 nan 8.190 nan 0.000 0.480 328 T N 0.778 115.406 114.554 0.123 0.000 3.018 328 T HA 0.220 4.570 4.350 0.000 0.000 0.246 328 T C 0.423 174.988 174.700 -0.225 0.000 1.026 328 T CA 0.199 62.305 62.100 0.009 0.000 1.081 328 T CB 0.128 69.096 68.868 0.166 0.000 0.970 328 T HN 0.673 nan 8.240 nan 0.000 0.475 329 H N -0.157 118.994 119.070 0.135 0.000 2.961 329 H HA 0.792 5.348 4.556 0.000 0.000 0.371 329 H C -1.100 174.276 175.328 0.081 0.000 1.190 329 H CA -0.819 55.312 56.048 0.139 0.000 1.138 329 H CB 1.975 31.903 29.762 0.277 0.000 1.816 329 H HN 0.066 nan 8.280 nan 0.000 0.551 330 K N 0.484 121.001 120.400 0.196 0.000 2.508 330 K HA 0.448 4.768 4.320 0.000 0.000 0.260 330 K C -0.742 175.934 176.600 0.126 0.000 0.949 330 K CA -0.926 55.436 56.287 0.125 0.000 0.834 330 K CB 2.906 35.464 32.500 0.097 0.000 1.365 330 K HN 0.504 nan 8.250 nan 0.000 0.437 331 S N 1.291 117.071 115.700 0.132 0.000 2.564 331 S HA 0.130 4.600 4.470 0.000 0.000 0.278 331 S C 0.630 175.324 174.600 0.157 0.000 1.333 331 S CA -0.403 57.910 58.200 0.189 0.000 1.048 331 S CB 0.389 63.792 63.200 0.337 0.000 0.900 331 S HN 0.479 nan 8.310 nan 0.000 0.505 332 L N 4.693 125.976 121.223 0.101 0.000 2.529 332 L HA 0.356 4.696 4.340 0.000 0.000 0.223 332 L C 1.292 178.270 176.870 0.179 0.000 1.113 332 L CA 0.799 55.691 54.840 0.086 0.000 0.861 332 L CB -0.707 41.366 42.059 0.024 0.000 1.012 332 L HN 0.686 nan 8.230 nan 0.000 0.461 333 F N 0.445 120.359 119.950 -0.061 0.000 2.219 333 F HA -0.020 4.507 4.527 0.000 0.000 0.294 333 F C 1.802 177.601 175.800 -0.002 0.000 1.086 333 F CA 1.185 59.106 58.000 -0.133 0.000 1.330 333 F CB -0.190 38.525 39.000 -0.474 0.000 1.047 333 F HN 0.341 nan 8.300 nan 0.000 0.495 334 D N -3.498 117.062 120.400 0.267 0.000 2.490 334 D HA 0.211 4.851 4.640 0.000 0.000 0.246 334 D C 1.561 177.955 176.300 0.157 0.000 1.196 334 D CA 0.877 54.995 54.000 0.197 0.000 0.812 334 D CB -0.009 40.927 40.800 0.226 0.000 1.191 334 D HN 0.244 nan 8.370 nan 0.000 0.531 335 G N 0.747 109.648 108.800 0.168 0.000 2.176 335 G HA2 -0.285 3.675 3.960 0.000 0.000 0.253 335 G HA3 -0.285 3.675 3.960 0.000 0.000 0.253 335 G C 0.589 175.562 174.900 0.122 0.000 0.979 335 G CA 0.606 45.781 45.100 0.125 0.000 0.641 335 G HN 0.890 nan 8.290 nan 0.000 0.530 336 T N -1.015 113.637 114.554 0.163 0.000 2.855 336 T HA 0.463 4.813 4.350 0.000 0.000 0.322 336 T C 0.713 175.474 174.700 0.102 0.000 1.088 336 T CA -0.032 62.148 62.100 0.134 0.000 1.104 336 T CB 1.566 70.523 68.868 0.149 0.000 0.996 336 T HN 1.061 nan 8.240 nan 0.000 0.549 337 L N 2.240 123.502 121.223 0.067 0.000 2.462 337 L HA 0.206 4.546 4.340 0.000 0.000 0.272 337 L C 1.082 177.933 176.870 -0.032 0.000 1.166 337 L CA 0.626 55.498 54.840 0.054 0.000 0.880 337 L CB 0.228 42.332 42.059 0.075 0.000 1.142 337 L HN 0.758 nan 8.230 nan 0.000 0.473 338 Q N 3.529 123.295 119.800 -0.057 0.000 2.288 338 Q HA 0.381 4.721 4.340 0.000 0.000 0.256 338 Q C 0.244 176.019 176.000 -0.376 0.000 0.835 338 Q CA 0.574 56.173 55.803 -0.339 0.000 0.958 338 Q CB 1.477 30.025 28.738 -0.317 0.000 1.125 338 Q HN 0.805 nan 8.270 nan 0.000 0.513 339 G N 1.423 110.282 108.800 0.098 0.000 2.733 339 G HA2 0.653 4.613 3.960 0.000 0.000 0.297 339 G HA3 0.653 4.613 3.960 0.000 0.000 0.297 339 G C -1.115 174.010 174.900 0.375 0.000 1.422 339 G CA -0.537 44.760 45.100 0.328 0.000 0.942 339 G HN 0.103 nan 8.290 nan 0.000 0.510 340 I N -1.264 119.537 120.570 0.385 0.000 2.913 340 I HA 0.710 4.880 4.170 0.000 0.000 0.302 340 I C -1.803 174.516 176.117 0.337 0.000 1.246 340 I CA -1.126 60.349 61.300 0.292 0.000 1.010 340 I CB 2.951 41.055 38.000 0.172 0.000 1.259 340 I HN 0.550 nan 8.210 nan 0.000 0.434 341 H N 3.499 122.694 119.070 0.208 0.000 2.806 341 H HA 0.524 5.080 4.556 0.000 0.000 0.367 341 H C -1.127 174.282 175.328 0.136 0.000 1.136 341 H CA -0.794 55.388 56.048 0.223 0.000 1.178 341 H CB 2.640 32.512 29.762 0.183 0.000 1.718 341 H HN 0.557 nan 8.280 nan 0.000 0.540 342 R N 2.027 122.840 120.500 0.522 0.000 2.316 342 R HA 0.053 4.393 4.340 0.000 0.000 0.314 342 R C 1.222 177.712 176.300 0.316 0.000 1.069 342 R CA 0.281 56.576 56.100 0.326 0.000 0.959 342 R CB 0.449 30.872 30.300 0.206 0.000 0.987 342 R HN 0.826 nan 8.270 nan 0.000 0.446 343 T N -1.466 113.175 114.554 0.145 0.000 2.833 343 T HA -0.161 4.189 4.350 0.000 0.000 0.269 343 T C 0.960 175.690 174.700 0.050 0.000 1.054 343 T CA 1.538 63.671 62.100 0.054 0.000 1.135 343 T CB 0.042 68.931 68.868 0.035 0.000 0.869 343 T HN 0.589 nan 8.240 nan 0.000 0.466 344 D N -0.173 120.274 120.400 0.078 0.000 2.423 344 D HA 0.147 4.787 4.640 0.000 0.000 0.208 344 D C 0.752 177.106 176.300 0.091 0.000 1.068 344 D CA 0.034 54.074 54.000 0.067 0.000 0.860 344 D CB 0.312 41.144 40.800 0.053 0.000 0.992 344 D HN 0.273 nan 8.370 nan 0.000 0.504 345 K N 0.431 120.912 120.400 0.135 0.000 2.444 345 K HA 0.359 4.679 4.320 0.000 0.000 0.252 345 K C -2.682 174.046 176.600 0.214 0.000 0.993 345 K CA -1.820 54.551 56.287 0.140 0.000 0.847 345 K CB 2.474 35.041 32.500 0.111 0.000 1.340 345 K HN -0.242 nan 8.250 nan 0.000 0.446 346 P HA 0.157 nan 4.420 nan 0.000 0.220 346 P C -1.155 176.227 177.300 0.137 0.000 1.778 346 P CA -0.023 63.184 63.100 0.178 0.000 0.912 346 P CB -0.170 31.585 31.700 0.091 0.000 1.861 347 A N 1.680 124.562 122.820 0.104 0.000 2.343 347 A HA 0.793 5.113 4.320 0.000 0.000 0.308 347 A C -0.800 176.744 177.584 -0.067 0.000 1.092 347 A CA -0.684 51.392 52.037 0.065 0.000 0.751 347 A CB 1.141 20.177 19.000 0.061 0.000 1.203 347 A HN 0.292 nan 8.150 nan 0.000 0.452 348 F N 0.675 120.453 119.950 -0.287 0.000 2.686 348 F HA 0.862 5.389 4.527 0.000 0.000 0.311 348 F C -0.309 175.550 175.800 0.099 0.000 1.128 348 F CA -0.398 57.466 58.000 -0.227 0.000 0.946 348 F CB 1.604 40.352 39.000 -0.419 0.000 1.336 348 F HN 0.784 nan 8.300 nan 0.000 0.457 349 S N 1.108 116.787 115.700 -0.034 0.000 2.625 349 S HA 0.777 5.247 4.470 0.000 0.000 0.271 349 S C -2.050 172.658 174.600 0.181 0.000 1.161 349 S CA -0.721 57.441 58.200 -0.064 0.000 0.820 349 S CB 2.302 65.476 63.200 -0.043 0.000 1.137 349 S HN 0.997 nan 8.310 nan 0.000 0.470 350 F N 1.250 121.071 119.950 -0.215 0.000 2.547 350 F HA 0.587 5.114 4.527 0.000 0.000 0.316 350 F C 0.955 176.339 175.800 -0.693 0.000 1.121 350 F CA -0.874 56.876 58.000 -0.416 0.000 0.911 350 F CB 2.532 41.342 39.000 -0.315 0.000 1.179 350 F HN 0.809 nan 8.300 nan 0.000 0.443 351 Q N 3.481 122.386 119.800 -1.491 0.000 2.172 351 Q HA 0.203 4.543 4.340 0.000 0.000 0.200 351 Q C 0.954 176.307 176.000 -1.079 0.000 0.964 351 Q CA 1.411 56.404 55.803 -1.350 0.000 0.855 351 Q CB -0.283 27.646 28.738 -1.348 0.000 0.918 351 Q HN 0.845 nan 8.270 nan 0.000 0.444 352 G N -0.912 107.131 108.800 -1.263 0.000 2.535 352 G HA2 0.154 4.114 3.960 0.000 0.000 0.282 352 G HA3 0.154 4.114 3.960 0.000 0.000 0.282 352 G C -0.892 173.810 174.900 -0.330 0.000 1.350 352 G CA -0.529 44.210 45.100 -0.601 0.000 1.039 352 G HN 0.437 nan 8.290 nan 0.000 0.509 353 H N 0.638 119.768 119.070 0.100 0.000 2.683 353 H HA 0.194 4.750 4.556 0.000 0.000 0.270 353 H C -1.604 173.843 175.328 0.199 0.000 1.201 353 H CA -1.378 54.748 56.048 0.131 0.000 1.277 353 H CB 1.936 31.748 29.762 0.085 0.000 1.400 353 H HN 0.218 nan 8.280 nan 0.000 0.504 354 P HA -0.194 nan 4.420 nan 0.000 0.218 354 P C 1.602 179.140 177.300 0.398 0.000 1.148 354 P CA 1.035 64.256 63.100 0.202 0.000 0.822 354 P CB 0.386 32.055 31.700 -0.052 0.000 0.784 355 E N 0.277 120.750 120.200 0.454 0.000 2.418 355 E HA -0.069 4.281 4.350 0.000 0.000 0.197 355 E C 1.084 177.788 176.600 0.174 0.000 1.026 355 E CA 0.984 57.571 56.400 0.312 0.000 0.862 355 E CB -0.834 29.029 29.700 0.270 0.000 0.799 355 E HN 0.083 nan 8.360 nan 0.000 0.518 356 A N 0.969 123.922 122.820 0.220 0.000 5.481 356 A HA -0.351 3.969 4.320 0.000 0.000 0.318 356 A C 0.875 178.521 177.584 0.103 0.000 1.837 356 A CA 2.533 54.676 52.037 0.176 0.000 0.717 356 A CB -1.925 17.202 19.000 0.212 0.000 1.349 356 A HN 1.034 nan 8.150 nan 0.000 0.388 357 S N -0.765 114.988 115.700 0.088 0.000 3.681 357 S HA -0.031 4.439 4.470 0.000 0.000 0.473 357 S C -1.877 172.727 174.600 0.007 0.000 0.830 357 S CA 0.895 59.114 58.200 0.031 0.000 1.355 357 S CB -0.961 62.247 63.200 0.013 0.000 0.892 357 S HN 1.122 nan 8.310 nan 0.000 0.649 358 P HA 0.781 nan 4.420 nan 0.000 0.280 358 P C 0.524 177.870 177.300 0.077 0.000 1.272 358 P CA 0.617 63.733 63.100 0.027 0.000 0.819 358 P CB 1.154 32.857 31.700 0.005 0.000 1.122 359 G N -0.592 108.264 108.800 0.094 0.000 2.357 359 G HA2 0.107 4.067 3.960 0.000 0.000 0.643 359 G HA3 0.107 4.067 3.960 0.000 0.000 0.643 359 G C -3.279 171.720 174.900 0.164 0.000 1.358 359 G CA -0.966 44.205 45.100 0.119 0.000 0.986 359 G HN 0.461 nan 8.290 nan 0.000 0.620 360 P HA 0.158 nan 4.420 nan 0.000 0.265 360 P C 0.303 177.768 177.300 0.275 0.000 1.187 360 P CA 0.253 63.421 63.100 0.113 0.000 0.766 360 P CB 0.093 31.849 31.700 0.093 0.000 0.820 361 H N 0.091 119.205 119.070 0.073 0.000 2.539 361 H HA -0.024 4.532 4.556 0.000 0.000 0.267 361 H C 0.746 176.120 175.328 0.076 0.000 0.982 361 H CA -0.218 55.879 56.048 0.082 0.000 1.146 361 H CB 0.167 29.974 29.762 0.075 0.000 1.382 361 H HN 0.425 nan 8.280 nan 0.000 0.577 362 D N 1.666 122.178 120.400 0.185 0.000 2.149 362 D HA -0.183 4.457 4.640 0.000 0.000 0.194 362 D C 1.986 178.328 176.300 0.071 0.000 1.001 362 D CA 1.419 55.486 54.000 0.112 0.000 0.849 362 D CB -0.115 40.736 40.800 0.085 0.000 0.939 362 D HN 0.423 nan 8.370 nan 0.000 0.449 363 A N -0.112 122.740 122.820 0.054 0.000 2.278 363 A HA 0.434 4.754 4.320 0.000 0.000 0.212 363 A C 2.033 179.609 177.584 -0.012 0.000 1.213 363 A CA 0.860 52.847 52.037 -0.083 0.000 0.840 363 A CB -0.270 18.606 19.000 -0.208 0.000 0.866 363 A HN 0.165 nan 8.150 nan 0.000 0.489 364 A N 1.549 124.438 122.820 0.116 0.000 1.940 364 A HA -0.061 4.259 4.320 0.000 0.000 0.219 364 A C -0.034 177.706 177.584 0.260 0.000 1.176 364 A CA 1.746 53.926 52.037 0.238 0.000 0.631 364 A CB -1.370 17.720 19.000 0.149 0.000 0.814 364 A HN 0.442 nan 8.150 nan 0.000 0.446 365 P HA -0.102 nan 4.420 nan 0.000 0.226 365 P C 1.118 178.463 177.300 0.074 0.000 1.146 365 P CA 0.584 63.744 63.100 0.099 0.000 0.773 365 P CB -0.138 31.589 31.700 0.045 0.000 0.772 366 L N -2.425 118.791 121.223 -0.013 0.000 2.131 366 L HA -0.131 4.209 4.340 0.000 0.000 0.210 366 L C 2.201 179.000 176.870 -0.118 0.000 1.092 366 L CA 1.633 56.410 54.840 -0.104 0.000 0.759 366 L CB -1.174 40.712 42.059 -0.288 0.000 0.903 366 L HN -0.104 nan 8.230 nan 0.000 0.435 367 F N 0.067 120.049 119.950 0.053 0.000 2.075 367 F HA -0.246 4.281 4.527 0.000 0.000 0.297 367 F C 2.333 178.194 175.800 0.101 0.000 1.113 367 F CA 1.538 59.600 58.000 0.104 0.000 1.218 367 F CB -0.716 38.364 39.000 0.133 0.000 0.984 367 F HN 0.139 nan 8.300 nan 0.000 0.472 368 D N -0.945 119.621 120.400 0.277 0.000 2.191 368 D HA -0.296 4.344 4.640 0.000 0.000 0.190 368 D C 2.037 178.392 176.300 0.092 0.000 1.007 368 D CA 2.064 56.154 54.000 0.150 0.000 0.865 368 D CB -0.829 40.037 40.800 0.110 0.000 0.929 368 D HN 0.336 nan 8.370 nan 0.000 0.447 369 H N -0.474 118.560 119.070 -0.061 0.000 2.387 369 H HA -0.138 4.418 4.556 0.000 0.000 0.299 369 H C 1.790 177.021 175.328 -0.162 0.000 1.099 369 H CA 1.185 57.114 56.048 -0.198 0.000 1.315 369 H CB -0.591 28.900 29.762 -0.452 0.000 1.380 369 H HN 0.104 nan 8.280 nan 0.000 0.513 370 F N 0.435 120.229 119.950 -0.259 0.000 2.234 370 F HA -0.100 4.427 4.527 0.000 0.000 0.299 370 F C 1.935 177.607 175.800 -0.213 0.000 1.087 370 F CA 0.777 58.645 58.000 -0.220 0.000 1.340 370 F CB -0.320 38.593 39.000 -0.146 0.000 1.031 370 F HN 0.169 nan 8.300 nan 0.000 0.500 371 I N 0.094 120.494 120.570 -0.284 0.000 2.233 371 I HA -0.205 3.966 4.170 0.000 0.000 0.243 371 I C 2.355 178.216 176.117 -0.428 0.000 1.093 371 I CA 1.078 62.105 61.300 -0.455 0.000 1.380 371 I CB -1.285 36.590 38.000 -0.209 0.000 1.067 371 I HN 0.199 nan 8.210 nan 0.000 0.413 372 E N 0.941 120.980 120.200 -0.269 0.000 2.065 372 E HA -0.251 4.099 4.350 0.000 0.000 0.201 372 E C 2.409 178.863 176.600 -0.242 0.000 1.016 372 E CA 1.419 57.695 56.400 -0.205 0.000 0.818 372 E CB -0.134 29.474 29.700 -0.153 0.000 0.749 372 E HN 0.413 nan 8.360 nan 0.000 0.453 373 L N 0.431 121.454 121.223 -0.334 0.000 2.083 373 L HA -0.208 4.132 4.340 0.000 0.000 0.209 373 L C 2.441 179.184 176.870 -0.212 0.000 1.083 373 L CA 0.829 55.515 54.840 -0.257 0.000 0.752 373 L CB -0.282 41.610 42.059 -0.278 0.000 0.899 373 L HN 0.215 nan 8.230 nan 0.000 0.433 374 I N -0.491 119.847 120.570 -0.387 0.000 2.193 374 I HA -0.262 3.908 4.170 0.000 0.000 0.240 374 I C 2.416 178.379 176.117 -0.258 0.000 1.084 374 I CA 1.195 62.258 61.300 -0.394 0.000 1.365 374 I CB -0.272 37.277 38.000 -0.751 0.000 1.064 374 I HN 0.228 nan 8.210 nan 0.000 0.410 375 E N 0.462 120.446 120.200 -0.360 0.000 2.130 375 E HA -0.332 4.018 4.350 0.000 0.000 0.196 375 E C 2.122 178.689 176.600 -0.055 0.000 0.998 375 E CA 1.648 57.947 56.400 -0.168 0.000 0.806 375 E CB -0.124 29.502 29.700 -0.124 0.000 0.738 375 E HN 0.551 nan 8.360 nan 0.000 0.459 376 Q N -0.280 119.483 119.800 -0.060 0.000 2.389 376 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 376 Q C 1.745 177.764 176.000 0.032 0.000 0.944 376 Q CA 0.739 56.532 55.803 -0.016 0.000 0.908 376 Q CB -0.116 28.608 28.738 -0.023 0.000 1.002 376 Q HN 0.454 nan 8.270 nan 0.000 0.493 377 Y N 0.537 120.784 120.300 -0.088 0.000 2.475 377 Y HA 0.150 4.700 4.550 0.000 0.000 0.289 377 Y C 1.705 177.588 175.900 -0.029 0.000 1.121 377 Y CA 0.568 58.635 58.100 -0.055 0.000 1.257 377 Y CB 0.366 38.782 38.460 -0.073 0.000 1.026 377 Y HN -0.005 nan 8.280 nan 0.000 0.555 378 R N -0.057 120.401 120.500 -0.071 0.000 2.173 378 R HA 0.004 4.344 4.340 0.000 0.000 0.208 378 R C 1.967 178.209 176.300 -0.096 0.000 1.035 378 R CA 0.647 56.690 56.100 -0.096 0.000 1.004 378 R CB -0.019 30.319 30.300 0.062 0.000 0.917 378 R HN 0.122 nan 8.270 nan 0.000 0.462 379 K N 0.117 120.477 120.400 -0.066 0.000 2.442 379 K HA -0.018 4.302 4.320 0.000 0.000 0.198 379 K C 0.054 176.606 176.600 -0.079 0.000 1.042 379 K CA 0.837 57.095 56.287 -0.049 0.000 0.958 379 K CB 0.292 32.776 32.500 -0.027 0.000 0.766 379 K HN 0.042 nan 8.250 nan 0.000 0.474 380 T N 0.000 114.467 114.554 -0.145 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 61.998 62.100 -0.171 0.000 1.349 380 T CB 0.000 68.767 68.868 -0.169 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658