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 3bo5_1_A DATA FIRST_RESID 11 DATA SEQUENCE TEQLDVACGQ ENLPVGAWPP GAAPAPFQYT PDHVVGPGAD IDPTQITFPG DATA SEQUENCE CICVKTPCLP GTCSCLRHGE NYDDNSCLRD XXXXXKYAEP VFECNVLCRC DATA SEQUENCE SDHCRNRVVQ KGLQFHFQVF KTHKKGWGLR TLEFIPKGRF VCEYAGEVLG DATA SEQUENCE FSEVQRRIHL QTKSDSNYII AIREHXXXXX VMETFVDPTY IGNIGRFLNH DATA SEQUENCE SCEPNLLMIP VRIDSMVPKL ALFAAKDIVP EEELSYDYSG RYLNLTVSAS DATA SEQUENCE KERLDHGKLR KPCYCGAKSC TAFLPFDSS 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.698 174.700 -0.003 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 12 E N 3.110 123.309 120.200 -0.001 0.000 2.229 12 E HA 0.277 4.627 4.350 0.001 0.000 0.283 12 E C -0.003 176.595 176.600 -0.003 0.000 1.030 12 E CA -0.538 55.862 56.400 -0.000 0.000 0.836 12 E CB 1.405 31.108 29.700 0.004 0.000 1.068 12 E HN 0.800 nan 8.360 nan 0.000 0.401 13 Q N 4.425 124.220 119.800 -0.009 0.000 2.324 13 Q HA 0.138 4.479 4.340 0.001 0.000 0.257 13 Q C 0.874 176.871 176.000 -0.005 0.000 1.080 13 Q CA -0.099 55.694 55.803 -0.017 0.000 0.907 13 Q CB 0.427 29.145 28.738 -0.034 0.000 1.274 13 Q HN 0.800 nan 8.270 nan 0.000 0.434 14 L N 2.497 123.719 121.223 -0.001 0.000 2.109 14 L HA -0.004 4.336 4.340 0.001 0.000 0.207 14 L C 0.735 177.614 176.870 0.016 0.000 1.086 14 L CA 0.719 55.569 54.840 0.017 0.000 0.760 14 L CB 0.134 42.202 42.059 0.015 0.000 0.910 14 L HN 0.588 nan 8.230 nan 0.000 0.437 15 D N -1.037 119.355 120.400 -0.014 0.000 2.462 15 D HA 0.172 4.813 4.640 0.001 0.000 0.245 15 D C 0.755 177.013 176.300 -0.069 0.000 1.122 15 D CA -0.252 53.729 54.000 -0.032 0.000 0.864 15 D CB 1.944 42.711 40.800 -0.055 0.000 1.098 15 D HN -0.239 nan 8.370 nan 0.000 0.541 16 V N 3.273 123.163 119.914 -0.040 0.000 2.594 16 V HA -0.138 3.982 4.120 0.001 0.000 0.253 16 V C 2.130 178.139 176.094 -0.142 0.000 1.069 16 V CA 1.990 64.275 62.300 -0.026 0.000 1.082 16 V CB -0.550 31.305 31.823 0.054 0.000 0.680 16 V HN 0.676 nan 8.190 nan 0.000 0.469 17 A N -1.997 120.621 122.820 -0.337 0.000 2.251 17 A HA 0.059 4.380 4.320 0.001 0.000 0.209 17 A C 1.426 178.584 177.584 -0.709 0.000 1.187 17 A CA 0.584 52.029 52.037 -0.988 0.000 0.823 17 A CB -0.809 17.747 19.000 -0.740 0.000 0.846 17 A HN 0.645 nan 8.150 nan 0.000 0.486 18 C N -1.933 117.164 119.300 -0.337 0.000 4.365 18 C HA -0.139 4.321 4.460 0.001 0.000 0.299 18 C C 1.834 176.737 174.990 -0.145 0.000 1.409 18 C CA 0.521 59.422 59.018 -0.194 0.000 2.007 18 C CB -2.578 25.068 27.740 -0.157 0.000 1.264 18 C HN 2.130 nan 8.230 nan 0.000 0.777 19 G N -0.882 107.833 108.800 -0.143 0.000 2.184 19 G HA2 -0.319 3.642 3.960 0.001 0.000 0.264 19 G HA3 -0.319 3.642 3.960 0.001 0.000 0.264 19 G C 0.532 175.391 174.900 -0.067 0.000 0.975 19 G CA 0.750 45.800 45.100 -0.083 0.000 0.642 19 G HN 0.647 nan 8.290 nan 0.000 0.536 20 Q N 0.110 119.847 119.800 -0.104 0.000 2.360 20 Q HA 0.226 4.567 4.340 0.001 0.000 0.202 20 Q C 0.899 176.923 176.000 0.039 0.000 0.915 20 Q CA 0.627 56.427 55.803 -0.005 0.000 0.943 20 Q CB 0.487 29.286 28.738 0.101 0.000 1.064 20 Q HN 0.717 nan 8.270 nan 0.000 0.511 21 E N -0.063 120.128 120.200 -0.015 0.000 2.316 21 E HA 0.254 4.605 4.350 0.001 0.000 0.258 21 E C 0.572 177.171 176.600 -0.003 0.000 0.952 21 E CA -0.773 55.648 56.400 0.035 0.000 0.818 21 E CB 0.673 30.409 29.700 0.059 0.000 1.260 21 E HN -0.114 nan 8.360 nan 0.000 0.416 22 N N -0.113 118.585 118.700 -0.004 0.000 2.223 22 N HA -0.041 4.700 4.740 0.001 0.000 0.185 22 N C 0.318 175.780 175.510 -0.080 0.000 1.016 22 N CA 1.023 54.049 53.050 -0.040 0.000 0.863 22 N CB 0.133 38.588 38.487 -0.053 0.000 0.983 22 N HN 0.276 nan 8.380 nan 0.000 0.429 23 L N 0.104 121.257 121.223 -0.117 0.000 2.354 23 L HA 0.478 4.818 4.340 0.001 0.000 0.264 23 L C -2.429 174.382 176.870 -0.099 0.000 1.008 23 L CA -2.086 52.645 54.840 -0.182 0.000 0.819 23 L CB 2.283 44.050 42.059 -0.485 0.000 1.339 23 L HN -0.223 nan 8.230 nan 0.000 0.420 24 P HA 0.172 nan 4.420 nan 0.000 0.272 24 P C -1.123 176.201 177.300 0.039 0.000 1.230 24 P CA -0.311 62.790 63.100 0.003 0.000 0.788 24 P CB 0.850 32.580 31.700 0.049 0.000 0.949 25 V N 1.791 121.735 119.914 0.051 0.000 2.407 25 V HA 0.548 4.669 4.120 0.001 0.000 0.291 25 V C 0.824 176.982 176.094 0.106 0.000 1.018 25 V CA -0.427 61.948 62.300 0.124 0.000 0.842 25 V CB 1.166 33.087 31.823 0.163 0.000 0.996 25 V HN 0.745 nan 8.190 nan 0.000 0.426 26 G N 3.119 112.004 108.800 0.141 0.000 2.580 26 G HA2 0.710 4.671 3.960 0.001 0.000 0.278 26 G HA3 0.710 4.671 3.960 0.001 0.000 0.278 26 G C -0.369 174.632 174.900 0.167 0.000 1.212 26 G CA 0.014 45.199 45.100 0.142 0.000 0.939 26 G HN 1.093 nan 8.290 nan 0.000 0.513 27 A N -0.260 122.673 122.820 0.190 0.000 2.374 27 A HA 0.767 5.087 4.320 0.001 0.000 0.317 27 A C -1.371 176.463 177.584 0.416 0.000 1.094 27 A CA -0.664 51.517 52.037 0.239 0.000 0.765 27 A CB 1.567 20.622 19.000 0.091 0.000 1.268 27 A HN 0.840 nan 8.150 nan 0.000 0.438 28 W N 3.356 124.842 121.300 0.311 0.000 3.256 28 W HA 0.486 5.152 4.660 0.009 0.000 0.324 28 W C -3.197 173.517 176.519 0.325 0.000 1.196 28 W CA -1.976 55.530 57.345 0.269 0.000 1.206 28 W CB 2.321 31.919 29.460 0.231 0.000 1.385 28 W HN 0.557 nan 8.180 nan 0.000 0.522 29 P HA 0.269 nan 4.420 nan 0.000 0.276 29 P C -2.589 174.336 177.300 -0.625 0.000 1.244 29 P CA -1.444 60.907 63.100 -1.247 0.000 0.801 29 P CB 0.487 31.678 31.700 -0.848 0.000 1.006 30 P HA 0.008 nan 4.420 nan 0.000 0.263 30 P C 1.054 178.241 177.300 -0.189 0.000 1.175 30 P CA 1.624 64.536 63.100 -0.313 0.000 0.761 30 P CB -0.338 31.181 31.700 -0.302 0.000 0.794 31 G N 1.420 110.173 108.800 -0.078 0.000 2.162 31 G HA2 -0.092 3.868 3.960 0.001 0.000 0.260 31 G HA3 -0.092 3.868 3.960 0.001 0.000 0.260 31 G C 0.228 175.130 174.900 0.003 0.000 0.976 31 G CA 0.032 45.110 45.100 -0.037 0.000 0.655 31 G HN 0.873 nan 8.290 nan 0.000 0.533 32 A N -0.723 122.121 122.820 0.040 0.000 2.365 32 A HA 1.090 5.410 4.320 0.001 0.000 0.318 32 A C 0.048 177.757 177.584 0.209 0.000 1.091 32 A CA 0.450 52.593 52.037 0.177 0.000 0.763 32 A CB 1.856 21.004 19.000 0.248 0.000 1.248 32 A HN 2.108 nan 8.150 nan 0.000 0.442 33 A N 2.740 125.647 122.820 0.145 0.000 2.475 33 A HA 0.901 5.222 4.320 0.001 0.000 0.301 33 A C -2.995 174.338 177.584 -0.419 0.000 1.059 33 A CA -1.567 50.368 52.037 -0.170 0.000 0.710 33 A CB 0.920 19.865 19.000 -0.093 0.000 1.288 33 A HN 0.602 nan 8.150 nan 0.000 0.408 34 P HA 0.367 nan 4.420 nan 0.000 0.271 34 P C 0.179 177.378 177.300 -0.168 0.000 1.233 34 P CA 0.026 62.563 63.100 -0.939 0.000 0.789 34 P CB 0.436 31.598 31.700 -0.896 0.000 0.951 35 A N 2.889 125.721 122.820 0.021 0.000 2.580 35 A HA 0.161 4.482 4.320 0.001 0.000 0.244 35 A C -1.762 175.937 177.584 0.192 0.000 1.045 35 A CA -0.485 51.626 52.037 0.123 0.000 0.761 35 A CB -1.784 17.310 19.000 0.156 0.000 0.962 35 A HN 0.415 nan 8.150 nan 0.000 0.512 36 P HA 0.323 nan 4.420 nan 0.000 0.264 36 P C -0.484 176.959 177.300 0.239 0.000 1.183 36 P CA 0.658 63.836 63.100 0.130 0.000 0.763 36 P CB 0.099 31.830 31.700 0.051 0.000 0.807 37 F N -1.119 118.841 119.950 0.017 0.000 2.715 37 F HA 0.510 5.037 4.527 0.001 0.000 0.318 37 F C -0.898 174.914 175.800 0.019 0.000 1.141 37 F CA -1.389 56.606 58.000 -0.009 0.000 0.950 37 F CB 1.240 40.173 39.000 -0.111 0.000 1.374 37 F HN 0.072 nan 8.300 nan 0.000 0.477 38 Q N 1.735 121.526 119.800 -0.015 0.000 2.322 38 Q HA 0.199 4.540 4.340 0.001 0.000 0.256 38 Q C -1.549 174.405 176.000 -0.077 0.000 0.960 38 Q CA -0.648 55.097 55.803 -0.096 0.000 0.934 38 Q CB 1.370 30.110 28.738 0.004 0.000 1.200 38 Q HN 0.674 nan 8.270 nan 0.000 0.435 39 Y N 2.057 122.190 120.300 -0.278 0.000 2.425 39 Y HA 0.116 4.667 4.550 0.002 0.000 0.331 39 Y C 0.068 175.981 175.900 0.022 0.000 1.157 39 Y CA 0.771 58.832 58.100 -0.066 0.000 1.372 39 Y CB 1.126 39.509 38.460 -0.128 0.000 1.253 39 Y HN 0.453 nan 8.280 nan 0.000 0.536 40 T N 7.469 121.717 114.554 -0.509 0.000 2.952 40 T HA 0.337 4.688 4.350 0.001 0.000 0.305 40 T C -2.335 172.183 174.700 -0.304 0.000 1.064 40 T CA -2.037 59.942 62.100 -0.202 0.000 1.008 40 T CB 1.660 70.462 68.868 -0.111 0.000 1.078 40 T HN 0.511 nan 8.240 nan 0.000 0.459 41 P HA 0.249 nan 4.420 nan 0.000 0.241 41 P C -0.301 177.004 177.300 0.007 0.000 1.191 41 P CA 0.442 63.625 63.100 0.138 0.000 0.771 41 P CB 0.449 32.282 31.700 0.223 0.000 0.929 42 D N -1.273 119.107 120.400 -0.035 0.000 2.570 42 D HA 0.184 4.824 4.640 0.001 0.000 0.244 42 D C -0.135 176.149 176.300 -0.028 0.000 1.178 42 D CA -0.528 53.434 54.000 -0.063 0.000 0.881 42 D CB 1.329 42.118 40.800 -0.018 0.000 1.453 42 D HN -0.032 nan 8.370 nan 0.000 0.447 43 H N -0.088 118.972 119.070 -0.018 0.000 2.948 43 H HA 0.198 4.755 4.556 0.001 0.000 0.351 43 H C 0.254 175.574 175.328 -0.014 0.000 1.079 43 H CA 0.227 56.263 56.048 -0.021 0.000 1.407 43 H CB 0.654 30.416 29.762 0.000 0.000 1.373 43 H HN 0.109 nan 8.280 nan 0.000 0.605 44 V N -0.171 119.815 119.914 0.119 0.000 3.074 44 V HA 0.444 4.565 4.120 0.001 0.000 0.314 44 V C 0.115 176.229 176.094 0.034 0.000 1.117 44 V CA -1.166 61.169 62.300 0.058 0.000 1.014 44 V CB 1.807 33.648 31.823 0.031 0.000 1.057 44 V HN 0.410 nan 8.190 nan 0.000 0.438 45 V N 2.290 122.218 119.914 0.023 0.000 2.655 45 V HA 0.580 4.701 4.120 0.001 0.000 0.300 45 V C 1.107 177.206 176.094 0.008 0.000 1.044 45 V CA 1.410 63.717 62.300 0.011 0.000 1.095 45 V CB 0.608 32.437 31.823 0.010 0.000 0.952 45 V HN 1.332 nan 8.190 nan 0.000 0.485 46 G N 4.982 113.785 108.800 0.005 0.000 2.714 46 G HA2 0.691 4.651 3.960 0.001 0.000 0.292 46 G HA3 0.691 4.651 3.960 0.001 0.000 0.292 46 G C -3.142 171.760 174.900 0.004 0.000 1.308 46 G CA -1.741 43.363 45.100 0.007 0.000 0.964 46 G HN 0.532 nan 8.290 nan 0.000 0.484 47 P HA 0.213 nan 4.420 nan 0.000 0.262 47 P C 1.003 178.302 177.300 -0.001 0.000 1.182 47 P CA 1.647 64.743 63.100 -0.006 0.000 0.761 47 P CB 0.962 32.653 31.700 -0.016 0.000 0.795 48 G N 1.914 110.717 108.800 0.005 0.000 2.205 48 G HA2 -0.238 3.722 3.960 0.001 0.000 0.261 48 G HA3 -0.238 3.722 3.960 0.001 0.000 0.261 48 G C 0.474 175.395 174.900 0.035 0.000 0.980 48 G CA 0.026 45.136 45.100 0.017 0.000 0.632 48 G HN 0.868 nan 8.290 nan 0.000 0.533 49 A N 0.966 123.805 122.820 0.031 0.000 2.520 49 A HA 0.475 4.795 4.320 0.001 0.000 0.245 49 A C 1.317 178.918 177.584 0.028 0.000 1.072 49 A CA 1.122 53.181 52.037 0.036 0.000 0.761 49 A CB 0.238 19.250 19.000 0.019 0.000 1.004 49 A HN 0.757 nan 8.150 nan 0.000 0.499 50 D N 1.215 121.634 120.400 0.032 0.000 2.379 50 D HA 0.124 4.764 4.640 0.001 0.000 0.208 50 D C 0.041 176.347 176.300 0.010 0.000 1.065 50 D CA 0.352 54.364 54.000 0.021 0.000 0.848 50 D CB 0.053 40.868 40.800 0.025 0.000 0.949 50 D HN 0.444 nan 8.370 nan 0.000 0.509 51 I N 1.249 121.825 120.570 0.009 0.000 2.478 51 I HA 0.139 4.309 4.170 0.001 0.000 0.287 51 I C -0.760 175.357 176.117 -0.000 0.000 1.042 51 I CA -1.043 60.255 61.300 -0.002 0.000 1.067 51 I CB 2.244 40.241 38.000 -0.005 0.000 1.233 51 I HN -0.260 nan 8.210 nan 0.000 0.431 52 D N 9.304 129.702 120.400 -0.002 0.000 2.339 52 D HA 0.145 4.786 4.640 0.001 0.000 0.256 52 D C -1.514 174.795 176.300 0.015 0.000 1.214 52 D CA -2.101 51.903 54.000 0.006 0.000 0.877 52 D CB 1.510 42.312 40.800 0.004 0.000 1.111 52 D HN 0.263 nan 8.370 nan 0.000 0.478 53 P HA -0.088 nan 4.420 nan 0.000 0.230 53 P C 0.964 178.309 177.300 0.075 0.000 1.158 53 P CA 0.782 63.924 63.100 0.070 0.000 0.769 53 P CB 0.017 31.788 31.700 0.120 0.000 0.807 54 T N -4.907 109.677 114.554 0.050 0.000 3.065 54 T HA 0.011 4.362 4.350 0.001 0.000 0.252 54 T C 0.914 175.628 174.700 0.024 0.000 1.099 54 T CA 0.006 62.131 62.100 0.041 0.000 1.063 54 T CB -0.600 68.288 68.868 0.034 0.000 0.948 54 T HN 0.016 nan 8.240 nan 0.000 0.506 55 Q N 1.087 120.894 119.800 0.011 0.000 2.288 55 Q HA 0.479 4.820 4.340 0.001 0.000 0.254 55 Q C -0.174 175.813 176.000 -0.021 0.000 0.932 55 Q CA -0.697 55.102 55.803 -0.008 0.000 0.902 55 Q CB 0.246 28.972 28.738 -0.021 0.000 1.203 55 Q HN 0.663 nan 8.270 nan 0.000 0.415 56 I N 4.056 124.615 120.570 -0.018 0.000 2.471 56 I HA 0.134 4.305 4.170 0.001 0.000 0.286 56 I C 1.158 177.216 176.117 -0.097 0.000 1.079 56 I CA 0.153 61.438 61.300 -0.026 0.000 1.398 56 I CB 1.103 39.106 38.000 0.005 0.000 1.403 56 I HN 0.808 nan 8.210 nan 0.000 0.530 57 T N 4.729 119.146 114.554 -0.228 0.000 3.018 57 T HA 0.217 4.567 4.350 0.001 0.000 0.246 57 T C 0.143 174.579 174.700 -0.441 0.000 1.026 57 T CA 0.376 62.211 62.100 -0.443 0.000 1.081 57 T CB 0.103 68.447 68.868 -0.874 0.000 0.970 57 T HN 0.149 nan 8.240 nan 0.000 0.475 58 F N 2.398 122.385 119.950 0.061 0.000 2.415 58 F HA 0.406 4.934 4.527 0.001 0.000 0.348 58 F C -1.744 174.073 175.800 0.028 0.000 1.119 58 F CA -2.962 55.067 58.000 0.049 0.000 1.069 58 F CB 1.335 40.390 39.000 0.092 0.000 1.124 58 F HN -0.141 nan 8.300 nan 0.000 0.472 59 P HA 0.154 nan 4.420 nan 0.000 0.236 59 P C 0.553 177.905 177.300 0.087 0.000 1.177 59 P CA 0.868 64.030 63.100 0.104 0.000 0.773 59 P CB 0.339 32.079 31.700 0.067 0.000 0.878 60 G N 0.101 108.961 108.800 0.100 0.000 2.685 60 G HA2 -0.142 3.818 3.960 0.001 0.000 0.387 60 G HA3 -0.142 3.818 3.960 0.001 0.000 0.387 60 G C -0.121 174.787 174.900 0.013 0.000 1.324 60 G CA -0.596 44.538 45.100 0.057 0.000 0.878 60 G HN 0.520 nan 8.290 nan 0.000 0.527 61 C N -1.258 118.045 119.300 0.006 0.000 2.328 61 C HA 0.817 5.278 4.460 0.001 0.000 0.378 61 C C 2.066 177.056 174.990 0.000 0.000 1.249 61 C CA -0.247 58.766 59.018 -0.009 0.000 2.204 61 C CB 0.304 28.038 27.740 -0.011 0.000 2.218 61 C HN 1.501 nan 8.230 nan 0.000 0.564 62 I N -1.384 119.183 120.570 -0.005 0.000 3.904 62 I HA 0.298 4.469 4.170 0.001 0.000 0.333 62 I C 0.143 176.261 176.117 0.002 0.000 1.361 62 I CA -0.169 61.130 61.300 -0.001 0.000 1.116 62 I CB -0.933 37.065 38.000 -0.005 0.000 1.028 62 I HN 0.528 nan 8.210 nan 0.000 0.398 63 C N 0.966 120.268 119.300 0.003 0.000 2.629 63 C HA 0.289 4.750 4.460 0.001 0.000 0.410 63 C C 1.480 176.476 174.990 0.010 0.000 1.339 63 C CA -0.233 58.789 59.018 0.006 0.000 1.810 63 C CB 0.913 28.659 27.740 0.009 0.000 2.549 63 C HN 0.577 nan 8.230 nan 0.000 0.589 64 V N 2.683 122.603 119.914 0.010 0.000 3.180 64 V HA 0.095 4.215 4.120 0.001 0.000 0.246 64 V C 1.783 177.886 176.094 0.014 0.000 1.545 64 V CA 0.632 62.940 62.300 0.013 0.000 1.138 64 V CB -0.103 31.727 31.823 0.011 0.000 0.978 64 V HN 0.917 nan 8.190 nan 0.000 0.437 65 K N 1.078 121.484 120.400 0.011 0.000 2.243 65 K HA 0.157 4.478 4.320 0.001 0.000 0.201 65 K C 0.643 177.250 176.600 0.013 0.000 1.051 65 K CA 1.334 57.628 56.287 0.011 0.000 0.970 65 K CB 0.242 32.747 32.500 0.008 0.000 0.755 65 K HN 0.693 nan 8.250 nan 0.000 0.465 66 T N -1.220 113.342 114.554 0.013 0.000 2.864 66 T HA 0.427 4.778 4.350 0.001 0.000 0.299 66 T C -2.937 171.774 174.700 0.018 0.000 1.166 66 T CA -2.143 59.966 62.100 0.014 0.000 1.007 66 T CB 1.885 70.759 68.868 0.010 0.000 1.219 66 T HN -0.294 nan 8.240 nan 0.000 0.506 67 P HA 0.307 nan 4.420 nan 0.000 0.270 67 P C -0.451 176.863 177.300 0.023 0.000 1.223 67 P CA -0.552 62.564 63.100 0.028 0.000 0.785 67 P CB 0.168 31.887 31.700 0.031 0.000 0.923 68 C N 2.270 121.587 119.300 0.029 0.000 2.627 68 C HA 0.331 4.791 4.460 0.001 0.000 0.404 68 C C 0.454 175.457 174.990 0.022 0.000 1.340 68 C CA 0.207 59.239 59.018 0.024 0.000 1.758 68 C CB -2.088 25.671 27.740 0.032 0.000 2.501 68 C HN 0.366 nan 8.230 nan 0.000 0.588 69 L N 5.159 126.388 121.223 0.010 0.000 2.393 69 L HA 0.471 4.812 4.340 0.001 0.000 0.260 69 L C -2.436 174.430 176.870 -0.008 0.000 1.002 69 L CA -1.967 52.876 54.840 0.006 0.000 0.818 69 L CB 1.985 44.047 42.059 0.006 0.000 1.369 69 L HN 0.262 nan 8.230 nan 0.000 0.412 70 P HA 0.125 nan 4.420 nan 0.000 0.265 70 P C 0.609 177.889 177.300 -0.033 0.000 1.193 70 P CA 0.958 64.041 63.100 -0.029 0.000 0.765 70 P CB 0.764 32.448 31.700 -0.027 0.000 0.823 71 G N 2.270 111.041 108.800 -0.048 0.000 2.349 71 G HA2 -0.266 3.695 3.960 0.001 0.000 0.213 71 G HA3 -0.266 3.695 3.960 0.001 0.000 0.213 71 G C 0.844 175.720 174.900 -0.040 0.000 1.044 71 G CA 0.497 45.571 45.100 -0.044 0.000 0.633 71 G HN 0.628 nan 8.290 nan 0.000 0.506 72 T N -3.335 111.200 114.554 -0.032 0.000 2.975 72 T HA 0.453 4.803 4.350 0.001 0.000 0.257 72 T C 0.886 175.569 174.700 -0.028 0.000 1.003 72 T CA 0.935 63.020 62.100 -0.026 0.000 0.932 72 T CB 0.403 69.261 68.868 -0.016 0.000 1.087 72 T HN 1.240 nan 8.240 nan 0.000 0.512 73 C N 3.797 123.078 119.300 -0.031 0.000 2.264 73 C HA 0.680 5.140 4.460 0.001 0.000 0.324 73 C C 2.041 177.000 174.990 -0.052 0.000 1.267 73 C CA -0.076 58.924 59.018 -0.030 0.000 1.618 73 C CB -0.117 27.615 27.740 -0.014 0.000 2.278 73 C HN 0.612 nan 8.230 nan 0.000 0.499 74 S N 2.493 118.155 115.700 -0.063 0.000 2.507 74 S HA -0.109 4.362 4.470 0.001 0.000 0.235 74 S C 1.341 175.857 174.600 -0.139 0.000 0.988 74 S CA 1.093 59.231 58.200 -0.103 0.000 0.944 74 S CB -0.605 62.534 63.200 -0.102 0.000 0.762 74 S HN 0.889 nan 8.310 nan 0.000 0.526 75 C N 0.993 120.240 119.300 -0.090 0.000 2.500 75 C HA 0.362 4.823 4.460 0.001 0.000 0.273 75 C C 1.358 176.341 174.990 -0.012 0.000 1.428 75 C CA -0.091 58.888 59.018 -0.065 0.000 1.766 75 C CB -1.382 26.361 27.740 0.006 0.000 1.817 75 C HN 0.572 nan 8.230 nan 0.000 0.543 76 L N 0.369 121.573 121.223 -0.031 0.000 3.141 76 L HA 0.249 4.589 4.340 0.001 0.000 0.263 76 L C 1.438 178.271 176.870 -0.061 0.000 1.312 76 L CA -0.038 54.792 54.840 -0.017 0.000 1.012 76 L CB -0.373 41.678 42.059 -0.014 0.000 1.408 76 L HN 0.251 nan 8.230 nan 0.000 0.559 77 R N -0.938 119.503 120.500 -0.098 0.000 2.285 77 R HA -0.048 4.292 4.340 0.001 0.000 0.213 77 R C 0.233 176.225 176.300 -0.513 0.000 1.068 77 R CA 0.872 56.809 56.100 -0.272 0.000 1.004 77 R CB -0.045 30.069 30.300 -0.310 0.000 0.873 77 R HN 0.485 nan 8.270 nan 0.000 0.467 78 H N -0.812 118.243 119.070 -0.024 0.000 2.562 78 H HA 0.317 4.874 4.556 0.001 0.000 0.249 78 H C 0.326 175.630 175.328 -0.041 0.000 1.195 78 H CA 0.230 56.262 56.048 -0.027 0.000 0.938 78 H CB 1.045 30.796 29.762 -0.017 0.000 1.891 78 H HN 0.331 nan 8.280 nan 0.000 0.595 79 G N 0.468 109.268 108.800 0.000 0.000 2.757 79 G HA2 -0.220 3.740 3.960 0.001 0.000 0.638 79 G HA3 -0.220 3.740 3.960 0.001 0.000 0.638 79 G C -0.529 174.357 174.900 -0.024 0.000 1.344 79 G CA -0.993 44.100 45.100 -0.013 0.000 0.855 79 G HN 0.375 nan 8.290 nan 0.000 0.537 80 E N 0.346 120.527 120.200 -0.032 0.000 2.373 80 E HA 0.156 4.506 4.350 0.001 0.000 0.267 80 E C 0.968 177.491 176.600 -0.129 0.000 1.032 80 E CA -0.466 55.907 56.400 -0.045 0.000 0.889 80 E CB 0.509 30.204 29.700 -0.009 0.000 0.984 80 E HN 0.450 nan 8.360 nan 0.000 0.425 81 N N 1.342 119.889 118.700 -0.254 0.000 2.333 81 N HA -0.034 4.707 4.740 0.001 0.000 0.178 81 N C -0.437 174.673 175.510 -0.667 0.000 1.018 81 N CA 1.002 53.698 53.050 -0.591 0.000 0.882 81 N CB 0.256 38.139 38.487 -1.007 0.000 0.984 81 N HN 0.364 nan 8.380 nan 0.000 0.434 82 Y N 0.489 120.782 120.300 -0.011 0.000 2.536 82 Y HA 0.245 4.796 4.550 0.001 0.000 0.347 82 Y C 0.072 175.985 175.900 0.021 0.000 1.000 82 Y CA -1.852 56.251 58.100 0.005 0.000 1.051 82 Y CB 0.942 39.427 38.460 0.041 0.000 1.259 82 Y HN -0.088 nan 8.280 nan 0.000 0.468 83 D N -1.002 119.522 120.400 0.207 0.000 2.478 83 D HA 0.075 4.715 4.640 0.001 0.000 0.269 83 D C 0.448 176.828 176.300 0.134 0.000 1.232 83 D CA -0.345 53.736 54.000 0.135 0.000 1.059 83 D CB 0.463 41.324 40.800 0.101 0.000 1.104 83 D HN 0.595 nan 8.370 nan 0.000 0.566 84 D N -1.906 118.552 120.400 0.097 0.000 2.312 84 D HA -0.095 4.545 4.640 0.001 0.000 0.211 84 D C 0.465 176.814 176.300 0.083 0.000 0.964 84 D CA 0.623 54.673 54.000 0.083 0.000 0.877 84 D CB -0.083 40.754 40.800 0.062 0.000 0.924 84 D HN 0.228 nan 8.370 nan 0.000 0.515 85 N N -0.308 118.451 118.700 0.098 0.000 2.268 85 N HA 0.042 4.782 4.740 0.001 0.000 0.204 85 N C -0.192 175.390 175.510 0.120 0.000 1.124 85 N CA 0.195 53.307 53.050 0.104 0.000 0.838 85 N CB 0.765 39.321 38.487 0.115 0.000 0.994 85 N HN -0.083 nan 8.380 nan 0.000 0.489 86 S N -0.501 115.268 115.700 0.115 0.000 3.382 86 S HA -0.163 4.307 4.470 0.001 0.000 0.293 86 S C 0.249 174.961 174.600 0.186 0.000 1.262 86 S CA 0.310 58.563 58.200 0.089 0.000 0.969 86 S CB -2.110 61.115 63.200 0.040 0.000 1.136 86 S HN 0.456 nan 8.310 nan 0.000 0.635 87 C N 1.643 121.081 119.300 0.229 0.000 2.463 87 C HA 0.590 5.051 4.460 0.001 0.000 0.380 87 C C 0.917 176.078 174.990 0.286 0.000 1.264 87 C CA -0.801 58.374 59.018 0.262 0.000 2.161 87 C CB 0.212 28.065 27.740 0.188 0.000 2.515 87 C HN 0.631 nan 8.230 nan 0.000 0.565 88 L N 4.633 125.977 121.223 0.201 0.000 2.477 88 L HA 0.202 4.542 4.340 0.001 0.000 0.272 88 L C 0.661 177.487 176.870 -0.073 0.000 1.157 88 L CA 0.852 55.653 54.840 -0.065 0.000 0.889 88 L CB -0.083 41.645 42.059 -0.553 0.000 1.158 88 L HN 0.621 nan 8.230 nan 0.000 0.473 89 R N 3.685 124.124 120.500 -0.102 0.000 2.641 89 R HA 0.609 4.949 4.340 0.001 0.000 0.269 89 R C 0.215 176.459 176.300 -0.094 0.000 1.074 89 R CA 0.649 56.709 56.100 -0.066 0.000 1.133 89 R CB 0.170 30.432 30.300 -0.064 0.000 1.029 89 R HN 0.978 nan 8.270 nan 0.000 0.488 97 Y N 1.189 121.470 120.300 -0.032 0.000 2.409 97 Y HA 0.822 5.373 4.550 0.001 0.000 0.339 97 Y C -0.222 175.645 175.900 -0.055 0.000 1.033 97 Y CA -0.834 57.244 58.100 -0.036 0.000 1.094 97 Y CB 1.379 39.823 38.460 -0.027 0.000 1.210 97 Y HN 0.149 nan 8.280 nan 0.000 0.456 98 A N 2.136 124.918 122.820 -0.063 0.000 2.306 98 A HA 0.610 4.930 4.320 0.001 0.000 0.314 98 A C -0.429 177.073 177.584 -0.137 0.000 1.164 98 A CA -0.661 51.324 52.037 -0.086 0.000 0.822 98 A CB 0.224 19.182 19.000 -0.070 0.000 1.130 98 A HN 0.896 nan 8.150 nan 0.000 0.496 99 E N 3.081 123.171 120.200 -0.182 0.000 2.223 99 E HA 0.322 4.673 4.350 0.001 0.000 0.282 99 E C -2.110 174.360 176.600 -0.216 0.000 1.046 99 E CA -1.451 54.755 56.400 -0.323 0.000 0.857 99 E CB 0.552 30.064 29.700 -0.313 0.000 1.055 99 E HN 0.503 nan 8.360 nan 0.000 0.409 100 P HA 0.021 nan 4.420 nan 0.000 0.271 100 P C -0.702 176.542 177.300 -0.093 0.000 1.216 100 P CA -0.215 62.812 63.100 -0.121 0.000 0.776 100 P CB 0.763 32.456 31.700 -0.012 0.000 0.881 101 V N 4.087 123.858 119.914 -0.238 0.000 2.370 101 V HA 0.310 4.431 4.120 0.001 0.000 0.279 101 V C -0.101 175.759 176.094 -0.390 0.000 1.029 101 V CA -0.196 61.987 62.300 -0.194 0.000 0.870 101 V CB 0.022 31.742 31.823 -0.171 0.000 0.984 101 V HN 0.374 nan 8.190 nan 0.000 0.451 102 F N 2.593 122.497 119.950 -0.077 0.000 2.467 102 F HA 0.479 5.007 4.527 0.001 0.000 0.336 102 F C 0.703 176.491 175.800 -0.021 0.000 1.123 102 F CA -0.586 57.362 58.000 -0.087 0.000 0.964 102 F CB 1.529 40.425 39.000 -0.173 0.000 1.136 102 F HN 0.450 nan 8.300 nan 0.000 0.447 103 E N 1.425 121.725 120.200 0.166 0.000 2.349 103 E HA 0.266 4.617 4.350 0.001 0.000 0.262 103 E C -0.659 176.027 176.600 0.143 0.000 1.088 103 E CA -0.695 55.808 56.400 0.171 0.000 0.899 103 E CB 1.160 30.947 29.700 0.145 0.000 1.044 103 E HN 0.540 nan 8.360 nan 0.000 0.420 104 C N 2.803 122.171 119.300 0.112 0.000 2.679 104 C HA 0.062 4.523 4.460 0.001 0.000 0.417 104 C C 0.787 175.823 174.990 0.077 0.000 1.302 104 C CA -0.346 58.721 59.018 0.082 0.000 1.973 104 C CB -1.107 26.669 27.740 0.060 0.000 2.715 104 C HN 0.773 nan 8.230 nan 0.000 0.628 105 N N 0.318 119.065 118.700 0.079 0.000 3.100 105 N HA 0.255 4.995 4.740 0.001 0.000 0.344 105 N C 0.282 175.826 175.510 0.057 0.000 1.413 105 N CA -0.797 52.303 53.050 0.083 0.000 0.752 105 N CB 0.177 38.747 38.487 0.138 0.000 1.519 105 N HN 0.228 nan 8.380 nan 0.000 0.620 106 V N -0.371 119.576 119.914 0.056 0.000 2.759 106 V HA 0.063 4.183 4.120 0.001 0.000 0.256 106 V C 1.421 177.536 176.094 0.034 0.000 1.080 106 V CA 1.362 63.683 62.300 0.034 0.000 1.101 106 V CB -0.901 30.941 31.823 0.031 0.000 0.698 106 V HN 0.534 nan 8.190 nan 0.000 0.477 107 L N -0.872 120.380 121.223 0.048 0.000 2.529 107 L HA 0.143 4.483 4.340 0.001 0.000 0.223 107 L C 1.192 178.084 176.870 0.036 0.000 1.113 107 L CA -0.240 54.625 54.840 0.042 0.000 0.861 107 L CB -0.212 41.878 42.059 0.052 0.000 1.012 107 L HN 0.270 nan 8.230 nan 0.000 0.461 108 C N 0.614 119.937 119.300 0.039 0.000 2.662 108 C HA 0.047 4.507 4.460 0.001 0.000 0.420 108 C C 1.937 176.939 174.990 0.020 0.000 1.314 108 C CA -0.223 58.813 59.018 0.030 0.000 1.963 108 C CB 0.189 27.950 27.740 0.034 0.000 2.686 108 C HN 0.427 nan 8.230 nan 0.000 0.609 109 R N 0.809 121.319 120.500 0.017 0.000 2.334 109 R HA 0.075 4.416 4.340 0.001 0.000 0.216 109 R C 0.919 177.227 176.300 0.014 0.000 0.905 109 R CA -0.133 55.975 56.100 0.014 0.000 1.064 109 R CB -0.244 30.063 30.300 0.013 0.000 1.046 109 R HN 0.949 nan 8.270 nan 0.000 0.508 110 C N 0.673 119.983 119.300 0.017 0.000 2.741 110 C HA 0.267 4.727 4.460 0.001 0.000 0.403 110 C C 1.464 176.461 174.990 0.012 0.000 1.282 110 C CA -1.454 57.576 59.018 0.021 0.000 2.053 110 C CB 0.495 28.250 27.740 0.026 0.000 2.731 110 C HN 0.447 nan 8.230 nan 0.000 0.680 111 S N 1.059 116.772 115.700 0.021 0.000 2.608 111 S HA 0.118 4.589 4.470 0.001 0.000 0.261 111 S C 1.079 175.636 174.600 -0.072 0.000 1.314 111 S CA 0.547 58.745 58.200 -0.003 0.000 0.992 111 S CB 0.613 63.855 63.200 0.071 0.000 0.935 111 S HN 0.973 nan 8.310 nan 0.000 0.564 112 D N -0.197 120.079 120.400 -0.207 0.000 2.350 112 D HA -0.183 4.458 4.640 0.001 0.000 0.216 112 D C 0.946 177.039 176.300 -0.345 0.000 0.968 112 D CA 1.155 54.986 54.000 -0.282 0.000 0.894 112 D CB -0.609 40.001 40.800 -0.317 0.000 0.909 112 D HN 0.828 nan 8.370 nan 0.000 0.520 113 H N -0.522 118.550 119.070 0.005 0.000 2.539 113 H HA 0.165 4.722 4.556 0.001 0.000 0.267 113 H C 0.818 176.154 175.328 0.013 0.000 0.982 113 H CA -0.251 55.800 56.048 0.005 0.000 1.146 113 H CB -0.134 29.632 29.762 0.006 0.000 1.382 113 H HN 0.138 nan 8.280 nan 0.000 0.577 114 C N 1.792 121.134 119.300 0.070 0.000 2.611 114 C HA -0.025 4.436 4.460 0.001 0.000 0.416 114 C C 1.898 176.932 174.990 0.072 0.000 1.366 114 C CA -0.141 58.918 59.018 0.069 0.000 1.761 114 C CB -0.111 27.657 27.740 0.047 0.000 2.619 114 C HN 0.637 nan 8.230 nan 0.000 0.606 115 R N 2.568 123.121 120.500 0.088 0.000 2.285 115 R HA -0.076 4.265 4.340 0.001 0.000 0.213 115 R C 1.180 177.580 176.300 0.166 0.000 1.068 115 R CA 1.243 57.408 56.100 0.108 0.000 1.004 115 R CB -0.233 30.135 30.300 0.114 0.000 0.873 115 R HN 0.745 nan 8.270 nan 0.000 0.467 116 N N 0.816 119.612 118.700 0.160 0.000 2.327 116 N HA 0.036 4.776 4.740 0.001 0.000 0.231 116 N C -0.940 174.675 175.510 0.175 0.000 1.130 116 N CA -0.014 53.183 53.050 0.244 0.000 0.845 116 N CB 0.392 38.979 38.487 0.168 0.000 1.073 116 N HN -0.028 nan 8.380 nan 0.000 0.496 117 R N -0.356 120.179 120.500 0.060 0.000 2.371 117 R HA 0.414 4.755 4.340 0.001 0.000 0.312 117 R C -0.357 175.852 176.300 -0.151 0.000 0.980 117 R CA -0.416 55.669 56.100 -0.026 0.000 0.867 117 R CB 1.696 31.978 30.300 -0.031 0.000 1.163 117 R HN -0.032 nan 8.270 nan 0.000 0.492 118 V N 1.500 121.244 119.914 -0.282 0.000 3.889 118 V HA -0.043 4.078 4.120 0.001 0.000 0.184 118 V C 1.613 177.395 176.094 -0.520 0.000 1.311 118 V CA 0.125 62.145 62.300 -0.466 0.000 1.277 118 V CB 0.193 31.432 31.823 -0.973 0.000 1.364 118 V HN 0.456 nan 8.190 nan 0.000 0.567 119 V N 2.361 121.905 119.914 -0.618 0.000 2.392 119 V HA -0.332 3.789 4.120 0.001 0.000 0.249 119 V C 2.672 178.397 176.094 -0.615 0.000 1.059 119 V CA 2.752 64.412 62.300 -1.068 0.000 1.051 119 V CB -1.032 30.390 31.823 -0.669 0.000 0.658 119 V HN 0.852 nan 8.190 nan 0.000 0.455 120 Q N 0.668 120.280 119.800 -0.312 0.000 2.234 120 Q HA -0.249 4.091 4.340 0.001 0.000 0.206 120 Q C 1.837 177.758 176.000 -0.132 0.000 0.980 120 Q CA 1.677 57.379 55.803 -0.169 0.000 0.869 120 Q CB -0.446 28.236 28.738 -0.092 0.000 0.912 120 Q HN 0.583 nan 8.270 nan 0.000 0.436 121 K N 0.740 121.046 120.400 -0.156 0.000 2.486 121 K HA 0.150 4.470 4.320 0.001 0.000 0.194 121 K C 0.838 177.422 176.600 -0.027 0.000 1.033 121 K CA 0.408 56.644 56.287 -0.085 0.000 1.004 121 K CB 0.260 32.710 32.500 -0.085 0.000 0.798 121 K HN 0.439 nan 8.250 nan 0.000 0.495 122 G N 1.578 110.380 108.800 0.004 0.000 2.615 122 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 122 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 122 G C -0.507 174.565 174.900 0.287 0.000 1.339 122 G CA -0.897 44.302 45.100 0.164 0.000 0.884 122 G HN 0.090 nan 8.290 nan 0.000 0.559 123 L N 0.772 122.123 121.223 0.215 0.000 2.456 123 L HA 0.283 4.623 4.340 0.001 0.000 0.272 123 L C 1.237 178.086 176.870 -0.035 0.000 1.189 123 L CA 0.088 55.026 54.840 0.163 0.000 0.846 123 L CB 0.865 43.016 42.059 0.152 0.000 1.111 123 L HN 0.628 nan 8.230 nan 0.000 0.475 124 Q N 2.397 122.093 119.800 -0.174 0.000 2.140 124 Q HA 0.324 4.665 4.340 0.001 0.000 0.227 124 Q C -0.809 174.619 176.000 -0.953 0.000 0.798 124 Q CA 0.201 55.684 55.803 -0.534 0.000 0.987 124 Q CB 1.051 29.427 28.738 -0.603 0.000 1.161 124 Q HN 0.437 nan 8.270 nan 0.000 0.480 125 F N -0.512 119.197 119.950 -0.400 0.000 2.620 125 F HA 0.408 4.935 4.527 0.000 0.000 0.320 125 F C -0.004 175.193 175.800 -1.005 0.000 1.069 125 F CA -1.153 56.489 58.000 -0.596 0.000 0.953 125 F CB 1.005 39.659 39.000 -0.577 0.000 1.322 125 F HN -0.123 nan 8.300 nan 0.000 0.479 126 H N 1.131 119.962 119.070 -0.398 0.000 2.652 126 H HA 0.433 4.990 4.556 0.000 0.000 0.298 126 H C -0.911 174.192 175.328 -0.375 0.000 1.076 126 H CA -0.119 55.724 56.048 -0.341 0.000 1.360 126 H CB 0.360 30.045 29.762 -0.128 0.000 1.421 126 H HN 0.231 nan 8.280 nan 0.000 0.464 127 F N 0.803 120.845 119.950 0.153 0.000 2.518 127 F HA 0.446 4.973 4.527 -0.000 0.000 0.338 127 F C 0.223 176.094 175.800 0.117 0.000 1.065 127 F CA -0.918 57.153 58.000 0.118 0.000 1.012 127 F CB 1.232 40.300 39.000 0.112 0.000 1.297 127 F HN 0.387 nan 8.300 nan 0.000 0.489 128 Q N 0.767 120.775 119.800 0.348 0.000 2.268 128 Q HA 0.508 4.848 4.340 0.001 0.000 0.266 128 Q C -2.028 174.166 176.000 0.324 0.000 1.006 128 Q CA -0.570 55.392 55.803 0.265 0.000 0.824 128 Q CB 2.560 31.407 28.738 0.182 0.000 1.306 128 Q HN 0.524 nan 8.270 nan 0.000 0.424 129 V N 5.568 125.626 119.914 0.241 0.000 2.530 129 V HA 0.494 4.615 4.120 0.001 0.000 0.282 129 V C -0.307 176.101 176.094 0.523 0.000 1.048 129 V CA 0.056 62.458 62.300 0.170 0.000 0.997 129 V CB 0.158 31.753 31.823 -0.381 0.000 0.987 129 V HN 0.637 nan 8.190 nan 0.000 0.477 130 F N 2.402 122.594 119.950 0.404 0.000 2.613 130 F HA 0.768 5.294 4.527 -0.001 0.000 0.310 130 F C -0.701 175.212 175.800 0.188 0.000 1.085 130 F CA -1.701 56.559 58.000 0.434 0.000 0.945 130 F CB 1.729 40.910 39.000 0.301 0.000 1.298 130 F HN 0.247 nan 8.300 nan 0.000 0.455 131 K N 2.633 122.854 120.400 -0.299 0.000 2.316 131 K HA 0.324 4.644 4.320 0.001 0.000 0.289 131 K C -0.012 176.314 176.600 -0.457 0.000 1.070 131 K CA 0.032 55.841 56.287 -0.796 0.000 0.928 131 K CB 0.534 32.533 32.500 -0.835 0.000 1.039 131 K HN 0.859 nan 8.250 nan 0.000 0.480 132 T N 0.682 114.874 114.554 -0.603 0.000 2.754 132 T HA 0.061 4.412 4.350 0.001 0.000 0.286 132 T C 1.180 175.817 174.700 -0.106 0.000 0.997 132 T CA -0.122 61.797 62.100 -0.302 0.000 0.982 132 T CB 0.825 69.528 68.868 -0.275 0.000 1.027 132 T HN 0.722 nan 8.240 nan 0.000 0.529 133 H N 0.484 119.504 119.070 -0.084 0.000 2.326 133 H HA 0.172 4.728 4.556 0.000 0.000 0.301 133 H C 1.535 176.790 175.328 -0.122 0.000 1.081 133 H CA 1.662 57.659 56.048 -0.084 0.000 1.334 133 H CB 0.171 29.901 29.762 -0.053 0.000 1.385 133 H HN 0.672 nan 8.280 nan 0.000 0.504 134 K N -1.050 119.229 120.400 -0.201 0.000 2.517 134 K HA 0.188 4.509 4.320 0.001 0.000 0.210 134 K C 0.483 177.067 176.600 -0.028 0.000 1.166 134 K CA 0.027 56.158 56.287 -0.260 0.000 1.030 134 K CB 1.165 33.393 32.500 -0.453 0.000 0.974 134 K HN 0.068 nan 8.250 nan 0.000 0.585 135 K N 0.783 121.175 120.400 -0.014 0.000 2.414 135 K HA 0.189 4.509 4.320 0.001 0.000 0.204 135 K C 0.519 177.111 176.600 -0.014 0.000 1.026 135 K CA 0.220 56.528 56.287 0.036 0.000 1.108 135 K CB 1.441 33.958 32.500 0.029 0.000 0.855 135 K HN 0.278 nan 8.250 nan 0.000 0.517 136 G N 1.641 110.387 108.800 -0.090 0.000 2.525 136 G HA2 -0.288 3.672 3.960 0.001 0.000 0.248 136 G HA3 -0.288 3.672 3.960 0.001 0.000 0.248 136 G C -0.932 173.830 174.900 -0.231 0.000 1.238 136 G CA -0.379 44.653 45.100 -0.114 0.000 0.926 136 G HN 0.242 nan 8.290 nan 0.000 0.574 137 W N 0.923 122.231 121.300 0.013 0.000 2.184 137 W HA 0.563 5.221 4.660 -0.003 0.000 0.338 137 W C 0.904 177.382 176.519 -0.069 0.000 1.257 137 W CA 0.914 58.228 57.345 -0.051 0.000 1.243 137 W CB 1.203 30.727 29.460 0.107 0.000 1.122 137 W HN 0.964 nan 8.180 nan 0.000 0.585 138 G N 0.779 109.528 108.800 -0.086 0.000 2.949 138 G HA2 0.676 4.637 3.960 0.001 0.000 0.285 138 G HA3 0.676 4.637 3.960 0.001 0.000 0.285 138 G C -2.371 172.688 174.900 0.265 0.000 1.395 138 G CA -1.006 44.103 45.100 0.016 0.000 0.901 138 G HN 0.368 nan 8.290 nan 0.000 0.519 139 L N 0.339 121.812 121.223 0.416 0.000 2.362 139 L HA 0.793 5.134 4.340 0.001 0.000 0.275 139 L C 0.173 177.297 176.870 0.423 0.000 0.998 139 L CA -0.741 54.343 54.840 0.407 0.000 0.820 139 L CB 1.594 43.797 42.059 0.240 0.000 1.270 139 L HN 0.810 nan 8.230 nan 0.000 0.415 140 R N 1.415 122.107 120.500 0.320 0.000 2.837 140 R HA 0.669 5.010 4.340 0.001 0.000 0.271 140 R C -0.912 175.490 176.300 0.170 0.000 0.993 140 R CA -0.743 55.408 56.100 0.085 0.000 0.931 140 R CB 1.490 31.588 30.300 -0.337 0.000 1.206 140 R HN 0.497 nan 8.270 nan 0.000 0.474 141 T N 0.861 115.495 114.554 0.133 0.000 2.889 141 T HA 0.311 4.661 4.350 0.001 0.000 0.291 141 T C 0.752 175.476 174.700 0.039 0.000 0.995 141 T CA -0.738 61.489 62.100 0.212 0.000 1.092 141 T CB 0.519 69.462 68.868 0.125 0.000 0.954 141 T HN 0.565 nan 8.240 nan 0.000 0.506 142 L N 3.230 124.479 121.223 0.044 0.000 2.607 142 L HA 0.375 4.716 4.340 0.001 0.000 0.228 142 L C 0.901 177.771 176.870 -0.000 0.000 1.123 142 L CA -0.060 54.771 54.840 -0.016 0.000 0.890 142 L CB -0.204 41.848 42.059 -0.013 0.000 1.103 142 L HN 0.739 nan 8.230 nan 0.000 0.468 143 E N -1.152 119.064 120.200 0.025 0.000 2.433 143 E HA 0.252 4.603 4.350 0.001 0.000 0.278 143 E C -1.092 175.535 176.600 0.044 0.000 0.976 143 E CA -0.969 55.475 56.400 0.073 0.000 0.793 143 E CB 1.341 31.136 29.700 0.157 0.000 1.311 143 E HN -0.165 nan 8.360 nan 0.000 0.460 144 F N 1.601 121.529 119.950 -0.037 0.000 2.578 144 F HA 0.274 4.801 4.527 0.000 0.000 0.376 144 F C -0.390 175.291 175.800 -0.199 0.000 1.085 144 F CA 0.235 58.189 58.000 -0.076 0.000 1.260 144 F CB 0.376 39.366 39.000 -0.017 0.000 1.095 144 F HN 0.316 nan 8.300 nan 0.000 0.573 145 I N 8.255 128.294 120.570 -0.886 0.000 2.382 145 I HA 0.275 4.446 4.170 0.001 0.000 0.286 145 I C -2.351 173.324 176.117 -0.738 0.000 1.002 145 I CA -2.227 58.539 61.300 -0.890 0.000 1.135 145 I CB 1.563 39.004 38.000 -0.932 0.000 1.288 145 I HN 0.427 nan 8.210 nan 0.000 0.448 146 P HA -0.008 nan 4.420 nan 0.000 0.268 146 P C -0.507 176.776 177.300 -0.028 0.000 1.205 146 P CA -0.388 62.694 63.100 -0.029 0.000 0.771 146 P CB 0.511 32.339 31.700 0.214 0.000 0.858 147 K N 2.327 122.729 120.400 0.002 0.000 2.530 147 K HA 0.090 4.410 4.320 0.001 0.000 0.280 147 K C 1.196 177.861 176.600 0.108 0.000 1.004 147 K CA 1.287 57.601 56.287 0.045 0.000 1.071 147 K CB -0.819 31.717 32.500 0.060 0.000 0.876 147 K HN 0.773 nan 8.250 nan 0.000 0.487 148 G N 3.296 112.184 108.800 0.147 0.000 2.234 148 G HA2 -0.218 3.743 3.960 0.001 0.000 0.235 148 G HA3 -0.218 3.743 3.960 0.001 0.000 0.235 148 G C -0.034 175.086 174.900 0.365 0.000 0.997 148 G CA -0.276 44.949 45.100 0.208 0.000 0.623 148 G HN 0.578 nan 8.290 nan 0.000 0.514 149 R N 0.089 120.786 120.500 0.327 0.000 2.543 149 R HA 0.416 4.757 4.340 0.001 0.000 0.277 149 R C 0.207 176.795 176.300 0.480 0.000 1.074 149 R CA -0.802 55.551 56.100 0.421 0.000 1.076 149 R CB 0.128 30.674 30.300 0.410 0.000 0.993 149 R HN 0.282 nan 8.270 nan 0.000 0.459 150 F N 2.552 122.681 119.950 0.299 0.000 2.538 150 F HA 0.001 4.529 4.527 0.001 0.000 0.371 150 F C 0.752 176.607 175.800 0.092 0.000 1.087 150 F CA 0.094 58.022 58.000 -0.120 0.000 1.250 150 F CB 0.591 39.466 39.000 -0.208 0.000 1.110 150 F HN 0.194 nan 8.300 nan 0.000 0.570 151 V N 4.388 123.784 119.914 -0.863 0.000 2.735 151 V HA 0.109 4.230 4.120 0.001 0.000 0.234 151 V C 0.366 175.927 176.094 -0.887 0.000 1.121 151 V CA 1.163 63.158 62.300 -0.509 0.000 1.160 151 V CB 0.448 32.079 31.823 -0.320 0.000 0.908 151 V HN 1.033 nan 8.190 nan 0.000 0.495 152 C N -1.395 117.205 119.300 -1.167 0.000 3.292 152 C HA 0.596 5.056 4.460 0.001 0.000 0.338 152 C C -0.660 174.134 174.990 -0.326 0.000 1.323 152 C CA -1.246 57.331 59.018 -0.735 0.000 1.232 152 C CB 0.906 28.441 27.740 -0.342 0.000 1.517 152 C HN 0.481 nan 8.230 nan 0.000 0.470 153 E N -0.249 120.000 120.200 0.081 0.000 2.345 153 E HA 0.311 4.662 4.350 0.001 0.000 0.259 153 E C -1.644 174.998 176.600 0.069 0.000 1.117 153 E CA -0.262 56.208 56.400 0.116 0.000 0.913 153 E CB 0.920 30.665 29.700 0.075 0.000 1.057 153 E HN 0.653 nan 8.360 nan 0.000 0.432 154 Y N 0.777 121.048 120.300 -0.049 0.000 2.491 154 Y HA 0.458 5.009 4.550 0.001 0.000 0.334 154 Y C -0.916 175.001 175.900 0.028 0.000 0.969 154 Y CA -0.526 57.557 58.100 -0.027 0.000 1.241 154 Y CB 0.593 39.019 38.460 -0.055 0.000 1.105 154 Y HN 0.471 nan 8.280 nan 0.000 0.503 155 A N 3.679 126.379 122.820 -0.199 0.000 2.386 155 A HA 0.964 5.284 4.320 0.001 0.000 0.311 155 A C -0.255 177.262 177.584 -0.112 0.000 1.068 155 A CA 0.059 52.053 52.037 -0.071 0.000 0.743 155 A CB 1.296 20.180 19.000 -0.194 0.000 1.258 155 A HN 1.030 nan 8.150 nan 0.000 0.429 156 G N 0.106 108.969 108.800 0.105 0.000 2.435 156 G HA2 0.458 4.418 3.960 0.001 0.000 0.296 156 G HA3 0.458 4.418 3.960 0.001 0.000 0.296 156 G C -1.307 173.602 174.900 0.015 0.000 1.240 156 G CA -0.758 44.314 45.100 -0.046 0.000 0.872 156 G HN 0.731 nan 8.290 nan 0.000 0.480 157 E N -0.346 119.842 120.200 -0.020 0.000 2.384 157 E HA 0.375 4.726 4.350 0.001 0.000 0.266 157 E C -0.389 176.190 176.600 -0.034 0.000 1.012 157 E CA -0.138 56.258 56.400 -0.005 0.000 0.901 157 E CB 1.886 31.598 29.700 0.019 0.000 0.967 157 E HN 0.195 nan 8.360 nan 0.000 0.435 158 V N 5.609 125.489 119.914 -0.057 0.000 2.406 158 V HA 0.230 4.351 4.120 0.001 0.000 0.272 158 V C 0.149 176.245 176.094 0.005 0.000 1.043 158 V CA -0.236 62.017 62.300 -0.079 0.000 0.915 158 V CB 0.339 32.080 31.823 -0.137 0.000 0.988 158 V HN 0.473 nan 8.190 nan 0.000 0.466 159 L N 3.704 124.965 121.223 0.064 0.000 2.319 159 L HA 0.766 5.107 4.340 0.001 0.000 0.267 159 L C 0.851 177.789 176.870 0.113 0.000 1.011 159 L CA -0.619 54.255 54.840 0.056 0.000 0.818 159 L CB 1.934 44.001 42.059 0.012 0.000 1.316 159 L HN 0.703 nan 8.230 nan 0.000 0.432 160 G N -0.552 108.277 108.800 0.047 0.000 2.562 160 G HA2 0.195 4.156 3.960 0.001 0.000 0.275 160 G HA3 0.195 4.156 3.960 0.001 0.000 0.275 160 G C 0.255 175.085 174.900 -0.116 0.000 1.196 160 G CA -0.294 44.849 45.100 0.072 0.000 0.908 160 G HN 0.671 nan 8.290 nan 0.000 0.524 161 F N 0.417 120.212 119.950 -0.258 0.000 2.095 161 F HA -0.175 4.353 4.527 0.001 0.000 0.298 161 F C 2.830 178.404 175.800 -0.376 0.000 1.104 161 F CA 2.175 59.852 58.000 -0.538 0.000 1.232 161 F CB 0.245 39.135 39.000 -0.183 0.000 0.987 161 F HN 0.372 nan 8.300 nan 0.000 0.475 162 S N -0.325 115.463 115.700 0.146 0.000 2.383 162 S HA -0.221 4.250 4.470 0.001 0.000 0.227 162 S C 1.707 176.269 174.600 -0.064 0.000 1.026 162 S CA 1.304 59.548 58.200 0.074 0.000 0.981 162 S CB -0.366 62.870 63.200 0.059 0.000 0.818 162 S HN 0.456 nan 8.310 nan 0.000 0.472 163 E N 1.618 121.763 120.200 -0.091 0.000 2.110 163 E HA -0.101 4.250 4.350 0.001 0.000 0.193 163 E C 1.823 178.308 176.600 -0.192 0.000 0.988 163 E CA 1.009 57.342 56.400 -0.111 0.000 0.804 163 E CB -0.437 29.218 29.700 -0.074 0.000 0.745 163 E HN 0.233 nan 8.360 nan 0.000 0.458 164 V N 1.006 120.726 119.914 -0.325 0.000 2.255 164 V HA -0.310 3.810 4.120 0.001 0.000 0.247 164 V C 2.480 178.317 176.094 -0.429 0.000 1.051 164 V CA 2.137 64.177 62.300 -0.434 0.000 1.018 164 V CB -0.648 30.699 31.823 -0.793 0.000 0.641 164 V HN 0.367 nan 8.190 nan 0.000 0.445 165 Q N -0.380 119.145 119.800 -0.458 0.000 2.096 165 Q HA -0.244 4.097 4.340 0.001 0.000 0.204 165 Q C 2.386 178.023 176.000 -0.604 0.000 0.982 165 Q CA 1.764 57.245 55.803 -0.537 0.000 0.850 165 Q CB -0.498 28.082 28.738 -0.263 0.000 0.901 165 Q HN 0.565 nan 8.270 nan 0.000 0.422 166 R N 0.540 120.864 120.500 -0.292 0.000 2.083 166 R HA -0.103 4.237 4.340 0.001 0.000 0.237 166 R C 2.317 178.514 176.300 -0.172 0.000 1.137 166 R CA 1.350 57.349 56.100 -0.168 0.000 0.951 166 R CB 0.062 30.311 30.300 -0.086 0.000 0.851 166 R HN 0.181 nan 8.270 nan 0.000 0.434 167 R N -0.099 120.298 120.500 -0.172 0.000 2.073 167 R HA -0.027 4.314 4.340 0.001 0.000 0.229 167 R C 2.390 178.598 176.300 -0.154 0.000 1.120 167 R CA 1.202 57.239 56.100 -0.106 0.000 0.967 167 R CB -0.283 29.985 30.300 -0.053 0.000 0.862 167 R HN 0.271 nan 8.270 nan 0.000 0.436 168 I N 0.197 120.613 120.570 -0.256 0.000 2.208 168 I HA -0.311 3.860 4.170 0.001 0.000 0.245 168 I C 1.704 177.634 176.117 -0.310 0.000 1.097 168 I CA 1.612 62.763 61.300 -0.247 0.000 1.363 168 I CB -0.315 37.518 38.000 -0.279 0.000 1.051 168 I HN 0.322 nan 8.210 nan 0.000 0.413 169 H N 0.070 118.920 119.070 -0.366 0.000 2.545 169 H HA -0.001 4.556 4.556 0.001 0.000 0.282 169 H C 1.758 176.769 175.328 -0.528 0.000 1.020 169 H CA 0.337 55.991 56.048 -0.657 0.000 1.243 169 H CB 0.146 29.705 29.762 -0.339 0.000 1.377 169 H HN 0.335 nan 8.280 nan 0.000 0.581 170 L N 0.125 121.246 121.223 -0.171 0.000 2.585 170 L HA 0.080 4.420 4.340 0.001 0.000 0.226 170 L C 1.429 178.277 176.870 -0.036 0.000 1.113 170 L CA -0.196 54.600 54.840 -0.074 0.000 0.876 170 L CB -0.254 41.790 42.059 -0.024 0.000 1.072 170 L HN 0.210 nan 8.230 nan 0.000 0.468 171 Q N 1.854 121.622 119.800 -0.054 0.000 2.242 171 Q HA 0.433 4.773 4.340 0.001 0.000 0.284 171 Q C 0.529 176.569 176.000 0.066 0.000 1.130 171 Q CA 0.851 56.657 55.803 0.005 0.000 0.940 171 Q CB -1.149 27.585 28.738 -0.007 0.000 1.146 171 Q HN 0.517 nan 8.270 nan 0.000 0.388 172 T N 1.202 115.781 114.554 0.041 0.000 2.771 172 T HA 0.582 4.933 4.350 0.001 0.000 0.290 172 T C 1.688 176.401 174.700 0.022 0.000 1.005 172 T CA 0.458 62.585 62.100 0.045 0.000 0.944 172 T CB -0.036 68.855 68.868 0.038 0.000 1.147 172 T HN 0.963 nan 8.240 nan 0.000 0.534 173 K N 0.293 120.704 120.400 0.019 0.000 2.103 173 K HA 0.092 4.413 4.320 0.001 0.000 0.204 173 K C 2.533 179.133 176.600 -0.001 0.000 1.052 173 K CA 2.055 58.344 56.287 0.004 0.000 0.945 173 K CB -0.861 31.644 32.500 0.009 0.000 0.722 173 K HN 0.975 nan 8.250 nan 0.000 0.443 174 S N 0.311 116.018 115.700 0.010 0.000 2.556 174 S HA 0.086 4.557 4.470 0.001 0.000 0.216 174 S C -0.205 174.402 174.600 0.011 0.000 0.970 174 S CA -0.304 57.905 58.200 0.016 0.000 0.912 174 S CB -0.217 63.000 63.200 0.029 0.000 0.790 174 S HN 0.442 nan 8.310 nan 0.000 0.504 175 D N 3.328 123.726 120.400 -0.002 0.000 2.493 175 D HA 0.193 4.834 4.640 0.001 0.000 0.240 175 D C -0.150 176.107 176.300 -0.073 0.000 1.142 175 D CA 0.569 54.560 54.000 -0.014 0.000 0.872 175 D CB 0.953 41.740 40.800 -0.021 0.000 1.173 175 D HN 0.213 nan 8.370 nan 0.000 0.467 176 S N 1.909 117.563 115.700 -0.078 0.000 2.564 176 S HA 0.150 4.621 4.470 0.001 0.000 0.278 176 S C 0.228 174.562 174.600 -0.442 0.000 1.333 176 S CA -0.479 57.562 58.200 -0.266 0.000 1.048 176 S CB 0.292 63.307 63.200 -0.310 0.000 0.900 176 S HN 0.309 nan 8.310 nan 0.000 0.505 177 N N 1.031 119.419 118.700 -0.519 0.000 2.408 177 N HA 0.403 5.143 4.740 0.001 0.000 0.280 177 N C -0.796 174.450 175.510 -0.440 0.000 1.002 177 N CA -0.443 52.339 53.050 -0.447 0.000 0.907 177 N CB 0.966 39.034 38.487 -0.698 0.000 1.161 177 N HN 0.588 nan 8.380 nan 0.000 0.488 178 Y N 0.256 120.504 120.300 -0.088 0.000 2.471 178 Y HA 0.388 4.938 4.550 0.001 0.000 0.249 178 Y C 0.271 176.209 175.900 0.063 0.000 1.116 178 Y CA -0.459 57.635 58.100 -0.009 0.000 1.240 178 Y CB 0.501 38.896 38.460 -0.108 0.000 1.251 178 Y HN 0.378 nan 8.280 nan 0.000 0.527 179 I N 2.185 122.833 120.570 0.132 0.000 2.648 179 I HA 0.038 4.208 4.170 0.001 0.000 0.284 179 I C -0.231 175.965 176.117 0.131 0.000 1.153 179 I CA 0.241 61.618 61.300 0.129 0.000 1.426 179 I CB 0.948 38.975 38.000 0.045 0.000 1.381 179 I HN 0.105 nan 8.210 nan 0.000 0.571 180 I N 4.947 125.616 120.570 0.165 0.000 2.608 180 I HA 0.633 4.803 4.170 0.001 0.000 0.295 180 I C -0.604 175.569 176.117 0.093 0.000 1.049 180 I CA -0.570 60.778 61.300 0.080 0.000 1.063 180 I CB 1.747 39.731 38.000 -0.027 0.000 1.248 180 I HN 0.654 nan 8.210 nan 0.000 0.424 181 A N 8.238 131.082 122.820 0.040 0.000 2.287 181 A HA 0.709 5.030 4.320 0.001 0.000 0.317 181 A C -1.041 176.448 177.584 -0.159 0.000 1.220 181 A CA -0.520 51.456 52.037 -0.102 0.000 0.835 181 A CB 0.609 19.637 19.000 0.046 0.000 1.180 181 A HN 0.479 nan 8.150 nan 0.000 0.500 182 I N 2.450 122.859 120.570 -0.269 0.000 2.362 182 I HA 0.431 4.601 4.170 0.001 0.000 0.289 182 I C 0.120 176.121 176.117 -0.194 0.000 0.994 182 I CA -0.252 60.949 61.300 -0.165 0.000 1.158 182 I CB 1.194 39.119 38.000 -0.125 0.000 1.315 182 I HN 0.686 nan 8.210 nan 0.000 0.451 183 R N 5.059 125.502 120.500 -0.095 0.000 2.439 183 R HA 0.555 4.895 4.340 0.001 0.000 0.310 183 R C -0.737 175.550 176.300 -0.021 0.000 0.955 183 R CA -0.680 55.368 56.100 -0.086 0.000 0.853 183 R CB 2.364 32.652 30.300 -0.021 0.000 1.171 183 R HN 0.550 nan 8.270 nan 0.000 0.449 184 E N 1.989 122.141 120.200 -0.080 0.000 2.176 184 E HA 0.258 4.609 4.350 0.001 0.000 0.267 184 E C -0.866 175.690 176.600 -0.073 0.000 0.893 184 E CA -0.624 55.770 56.400 -0.010 0.000 0.761 184 E CB 1.649 31.334 29.700 -0.025 0.000 1.133 184 E HN 0.442 nan 8.360 nan 0.000 0.409 192 M N 3.667 123.194 119.600 -0.123 0.000 2.113 192 M HA 0.615 5.096 4.480 0.001 0.000 0.352 192 M C -0.211 176.022 176.300 -0.110 0.000 1.170 192 M CA 0.017 55.275 55.300 -0.070 0.000 1.053 192 M CB 1.513 34.095 32.600 -0.030 0.000 1.601 192 M HN 0.931 nan 8.290 nan 0.000 0.459 193 E N 2.192 122.331 120.200 -0.102 0.000 2.199 193 E HA 0.526 4.876 4.350 0.001 0.000 0.269 193 E C -1.360 175.077 176.600 -0.272 0.000 0.899 193 E CA -0.492 55.783 56.400 -0.208 0.000 0.772 193 E CB 1.742 31.366 29.700 -0.126 0.000 1.155 193 E HN 0.584 nan 8.360 nan 0.000 0.408 194 T N 3.937 118.219 114.554 -0.453 0.000 2.928 194 T HA 0.422 4.772 4.350 0.001 0.000 0.296 194 T C -1.221 173.149 174.700 -0.550 0.000 1.000 194 T CA -0.514 61.380 62.100 -0.344 0.000 0.989 194 T CB 0.269 69.030 68.868 -0.177 0.000 1.005 194 T HN 0.262 nan 8.240 nan 0.000 0.442 195 F N 1.849 121.775 119.950 -0.041 0.000 2.444 195 F HA 0.682 5.210 4.527 0.001 0.000 0.342 195 F C -0.039 175.724 175.800 -0.062 0.000 1.121 195 F CA -0.989 56.983 58.000 -0.048 0.000 0.997 195 F CB 1.578 40.539 39.000 -0.066 0.000 1.130 195 F HN 0.182 nan 8.300 nan 0.000 0.454 196 V N 2.235 122.227 119.914 0.131 0.000 2.540 196 V HA 0.435 4.556 4.120 0.001 0.000 0.302 196 V C -1.269 174.899 176.094 0.124 0.000 1.035 196 V CA -0.634 61.711 62.300 0.075 0.000 0.873 196 V CB 2.062 33.955 31.823 0.116 0.000 0.992 196 V HN 0.649 nan 8.190 nan 0.000 0.428 197 D N 6.000 126.423 120.400 0.039 0.000 2.402 197 D HA 0.419 5.060 4.640 0.001 0.000 0.252 197 D C -2.308 173.918 176.300 -0.122 0.000 1.294 197 D CA -1.705 52.297 54.000 0.003 0.000 0.948 197 D CB 2.760 43.563 40.800 0.005 0.000 1.202 197 D HN 0.278 nan 8.370 nan 0.000 0.561 198 P HA 0.127 nan 4.420 nan 0.000 0.254 198 P C 0.837 177.740 177.300 -0.662 0.000 1.494 198 P CA -0.103 62.724 63.100 -0.455 0.000 0.961 198 P CB 0.495 31.781 31.700 -0.691 0.000 1.493 199 T N -0.565 113.614 114.554 -0.626 0.000 2.708 199 T HA -0.142 4.209 4.350 0.001 0.000 0.266 199 T C 1.142 175.347 174.700 -0.826 0.000 1.037 199 T CA 1.883 63.422 62.100 -0.936 0.000 1.146 199 T CB -0.567 67.753 68.868 -0.913 0.000 0.865 199 T HN 0.157 nan 8.240 nan 0.000 0.435 200 Y N -0.122 120.069 120.300 -0.181 0.000 2.500 200 Y HA 0.470 5.020 4.550 0.000 0.000 0.284 200 Y C 0.903 176.794 175.900 -0.014 0.000 1.118 200 Y CA -0.568 57.491 58.100 -0.069 0.000 1.241 200 Y CB 0.439 38.872 38.460 -0.045 0.000 1.171 200 Y HN 0.089 nan 8.280 nan 0.000 0.540 201 I N 0.459 121.076 120.570 0.078 0.000 2.439 201 I HA 0.660 4.831 4.170 0.001 0.000 0.283 201 I C 0.086 176.155 176.117 -0.080 0.000 1.023 201 I CA -0.464 60.861 61.300 0.041 0.000 1.100 201 I CB 1.597 39.617 38.000 0.035 0.000 1.238 201 I HN 0.128 nan 8.210 nan 0.000 0.445 202 G N 4.563 113.298 108.800 -0.108 0.000 2.559 202 G HA2 0.305 4.266 3.960 0.001 0.000 0.291 202 G HA3 0.305 4.266 3.960 0.001 0.000 0.291 202 G C -1.709 172.913 174.900 -0.464 0.000 1.424 202 G CA -0.617 44.292 45.100 -0.319 0.000 0.786 202 G HN 0.545 nan 8.290 nan 0.000 0.485 203 N N -1.338 117.053 118.700 -0.516 0.000 2.643 203 N HA 0.360 5.100 4.740 0.001 0.000 0.305 203 N C 0.833 176.229 175.510 -0.190 0.000 1.283 203 N CA -0.809 51.898 53.050 -0.573 0.000 0.946 203 N CB 1.228 39.544 38.487 -0.285 0.000 1.149 203 N HN 0.311 nan 8.380 nan 0.000 0.600 204 I N 0.156 120.859 120.570 0.221 0.000 2.830 204 I HA 0.083 4.254 4.170 0.001 0.000 0.263 204 I C 2.024 178.245 176.117 0.173 0.000 1.230 204 I CA 0.726 62.254 61.300 0.380 0.000 1.480 204 I CB -0.844 37.431 38.000 0.459 0.000 1.095 204 I HN 0.797 nan 8.210 nan 0.000 0.455 205 G N 0.931 109.739 108.800 0.014 0.000 2.470 205 G HA2 -0.277 3.684 3.960 0.001 0.000 0.220 205 G HA3 -0.277 3.684 3.960 0.001 0.000 0.220 205 G C 1.704 176.672 174.900 0.112 0.000 1.121 205 G CA 0.716 45.866 45.100 0.083 0.000 0.766 205 G HN 0.551 nan 8.290 nan 0.000 0.553 206 R N -0.689 119.642 120.500 -0.282 0.000 2.200 206 R HA 0.000 4.341 4.340 0.001 0.000 0.234 206 R C 1.420 177.652 176.300 -0.113 0.000 1.127 206 R CA 1.088 56.987 56.100 -0.335 0.000 0.989 206 R CB -0.611 29.132 30.300 -0.928 0.000 0.869 206 R HN 0.335 nan 8.270 nan 0.000 0.459 207 F N 1.454 121.479 119.950 0.125 0.000 2.797 207 F HA 0.270 4.798 4.527 0.002 0.000 0.302 207 F C 0.619 176.546 175.800 0.211 0.000 1.130 207 F CA -0.289 57.819 58.000 0.180 0.000 1.387 207 F CB 0.095 39.182 39.000 0.145 0.000 1.107 207 F HN -0.141 nan 8.300 nan 0.000 0.577 208 L N 1.434 122.887 121.223 0.383 0.000 2.418 208 L HA 0.064 4.404 4.340 0.001 0.000 0.274 208 L C 0.409 177.428 176.870 0.248 0.000 1.135 208 L CA -0.164 54.866 54.840 0.317 0.000 0.870 208 L CB -0.131 42.181 42.059 0.421 0.000 1.154 208 L HN 0.044 nan 8.230 nan 0.000 0.462 209 N N 1.006 119.790 118.700 0.140 0.000 2.424 209 N HA 0.087 4.828 4.740 0.001 0.000 0.257 209 N C -0.369 174.970 175.510 -0.284 0.000 1.250 209 N CA -0.446 52.600 53.050 -0.007 0.000 0.946 209 N CB 0.583 39.053 38.487 -0.028 0.000 1.175 209 N HN 0.479 nan 8.380 nan 0.000 0.477 210 H N -0.891 117.625 119.070 -0.923 0.000 2.562 210 H HA 0.369 4.925 4.556 0.001 0.000 0.352 210 H C -0.585 174.388 175.328 -0.592 0.000 1.125 210 H CA 0.096 55.430 56.048 -1.190 0.000 1.379 210 H CB 0.668 29.339 29.762 -1.817 0.000 1.464 210 H HN 0.304 nan 8.280 nan 0.000 0.563 211 S N 2.623 117.541 115.700 -1.303 0.000 2.549 211 S HA 0.248 4.719 4.470 0.001 0.000 0.280 211 S C 0.540 174.465 174.600 -1.125 0.000 1.109 211 S CA -0.761 56.847 58.200 -0.987 0.000 0.905 211 S CB 0.721 63.618 63.200 -0.506 0.000 1.081 211 S HN 0.852 nan 8.310 nan 0.000 0.477 212 C N 2.302 121.249 119.300 -0.588 0.000 2.456 212 C HA 0.220 4.681 4.460 0.001 0.000 0.279 212 C C 0.976 175.818 174.990 -0.247 0.000 1.427 212 C CA 0.255 59.114 59.018 -0.266 0.000 1.778 212 C CB -1.362 26.329 27.740 -0.083 0.000 1.842 212 C HN 0.785 nan 8.230 nan 0.000 0.531 213 E N 0.545 120.556 120.200 -0.314 0.000 3.374 213 E HA 0.201 4.552 4.350 0.001 0.000 0.223 213 E C -2.438 173.903 176.600 -0.430 0.000 1.210 213 E CA -1.092 55.119 56.400 -0.315 0.000 0.987 213 E CB 1.164 30.766 29.700 -0.164 0.000 1.322 213 E HN 0.421 nan 8.360 nan 0.000 0.404 214 P HA 0.119 nan 4.420 nan 0.000 0.279 214 P C -0.148 176.883 177.300 -0.449 0.000 1.276 214 P CA -0.331 62.462 63.100 -0.513 0.000 0.801 214 P CB 0.909 32.316 31.700 -0.488 0.000 1.127 215 N N -1.055 117.516 118.700 -0.216 0.000 2.184 215 N HA 0.141 4.882 4.740 0.001 0.000 0.206 215 N C -0.072 175.440 175.510 0.003 0.000 1.151 215 N CA 0.114 53.107 53.050 -0.096 0.000 0.878 215 N CB -0.179 38.260 38.487 -0.081 0.000 1.014 215 N HN 0.253 nan 8.380 nan 0.000 0.512 216 L N 0.295 121.534 121.223 0.026 0.000 2.333 216 L HA 0.558 4.899 4.340 0.001 0.000 0.269 216 L C -1.096 175.909 176.870 0.225 0.000 1.010 216 L CA -1.364 53.543 54.840 0.112 0.000 0.818 216 L CB 2.058 44.161 42.059 0.074 0.000 1.306 216 L HN -0.022 nan 8.230 nan 0.000 0.430 217 L N 2.779 124.152 121.223 0.250 0.000 2.341 217 L HA 0.541 4.882 4.340 0.001 0.000 0.278 217 L C -0.521 176.460 176.870 0.185 0.000 1.005 217 L CA -0.207 54.785 54.840 0.254 0.000 0.818 217 L CB 1.659 43.844 42.059 0.210 0.000 1.259 217 L HN 0.614 nan 8.230 nan 0.000 0.418 218 M N 5.439 125.088 119.600 0.082 0.000 2.144 218 M HA 0.492 4.972 4.480 0.001 0.000 0.356 218 M C -1.452 174.902 176.300 0.091 0.000 1.217 218 M CA -0.364 54.945 55.300 0.016 0.000 1.087 218 M CB 0.649 33.140 32.600 -0.182 0.000 1.609 218 M HN 0.444 nan 8.290 nan 0.000 0.467 219 I N 7.497 128.175 120.570 0.180 0.000 2.436 219 I HA 0.465 4.636 4.170 0.001 0.000 0.289 219 I C -2.348 173.839 176.117 0.116 0.000 1.010 219 I CA -2.752 58.636 61.300 0.146 0.000 1.098 219 I CB 1.514 39.649 38.000 0.225 0.000 1.266 219 I HN 0.483 nan 8.210 nan 0.000 0.434 220 P HA 0.195 nan 4.420 nan 0.000 0.271 220 P C -0.568 176.717 177.300 -0.026 0.000 1.233 220 P CA -0.064 63.040 63.100 0.007 0.000 0.764 220 P CB 0.670 32.349 31.700 -0.035 0.000 0.825 221 V N 5.883 125.799 119.914 0.003 0.000 2.444 221 V HA 0.357 4.478 4.120 0.001 0.000 0.294 221 V C 0.503 176.549 176.094 -0.081 0.000 1.022 221 V CA -0.638 61.643 62.300 -0.032 0.000 0.850 221 V CB 1.549 33.431 31.823 0.098 0.000 0.992 221 V HN 0.426 nan 8.190 nan 0.000 0.426 222 R N 3.952 124.300 120.500 -0.252 0.000 2.404 222 R HA 0.678 5.018 4.340 0.001 0.000 0.291 222 R C -0.190 176.118 176.300 0.013 0.000 1.025 222 R CA -0.268 55.744 56.100 -0.148 0.000 0.991 222 R CB 1.578 31.651 30.300 -0.378 0.000 1.053 222 R HN 0.644 nan 8.270 nan 0.000 0.479 223 I N 0.065 120.729 120.570 0.158 0.000 4.313 223 I HA 0.046 4.216 4.170 0.001 0.000 0.257 223 I C 0.650 176.943 176.117 0.294 0.000 0.884 223 I CA -0.470 60.934 61.300 0.174 0.000 2.379 223 I CB 0.095 38.150 38.000 0.091 0.000 1.529 223 I HN 0.455 nan 8.210 nan 0.000 0.486 224 D N 0.627 121.162 120.400 0.224 0.000 2.213 224 D HA 0.025 4.665 4.640 0.001 0.000 0.205 224 D C 0.826 177.254 176.300 0.214 0.000 0.961 224 D CA 0.905 55.035 54.000 0.217 0.000 0.853 224 D CB 0.329 41.194 40.800 0.108 0.000 0.967 224 D HN 0.055 nan 8.370 nan 0.000 0.496 225 S N -0.454 115.371 115.700 0.208 0.000 2.578 225 S HA 0.302 4.772 4.470 0.001 0.000 0.301 225 S C 0.737 175.439 174.600 0.171 0.000 1.091 225 S CA -0.613 57.624 58.200 0.061 0.000 1.032 225 S CB 1.588 64.832 63.200 0.074 0.000 1.064 225 S HN -0.179 nan 8.310 nan 0.000 0.508 226 M N 3.989 123.547 119.600 -0.071 0.000 2.358 226 M HA 0.127 4.607 4.480 0.001 0.000 0.264 226 M C 0.066 176.453 176.300 0.145 0.000 1.064 226 M CA 1.171 56.551 55.300 0.132 0.000 1.093 226 M CB -0.282 32.315 32.600 -0.006 0.000 1.401 226 M HN 0.458 nan 8.290 nan 0.000 0.440 227 V N 4.100 124.070 119.914 0.093 0.000 2.421 227 V HA 0.168 4.288 4.120 0.001 0.000 0.271 227 V C -1.965 174.213 176.094 0.140 0.000 1.031 227 V CA -1.294 61.054 62.300 0.081 0.000 1.032 227 V CB -0.478 31.381 31.823 0.059 0.000 1.009 227 V HN 0.262 nan 8.190 nan 0.000 0.477 228 P HA 0.233 nan 4.420 nan 0.000 0.278 228 P C -0.737 176.688 177.300 0.209 0.000 1.238 228 P CA -0.684 62.480 63.100 0.106 0.000 0.794 228 P CB 1.000 32.721 31.700 0.034 0.000 0.955 229 K N 2.289 122.761 120.400 0.121 0.000 2.270 229 K HA 0.304 4.625 4.320 0.001 0.000 0.276 229 K C 0.169 176.833 176.600 0.106 0.000 1.023 229 K CA -0.387 55.941 56.287 0.069 0.000 0.955 229 K CB 0.261 32.749 32.500 -0.019 0.000 0.975 229 K HN 0.516 nan 8.250 nan 0.000 0.471 230 L N 2.588 123.886 121.223 0.126 0.000 2.314 230 L HA 0.287 4.628 4.340 0.001 0.000 0.275 230 L C 0.105 177.032 176.870 0.095 0.000 1.068 230 L CA -0.761 54.145 54.840 0.110 0.000 0.894 230 L CB 0.847 42.996 42.059 0.149 0.000 1.275 230 L HN 0.532 nan 8.230 nan 0.000 0.432 231 A N 4.630 127.528 122.820 0.130 0.000 2.274 231 A HA 0.713 5.034 4.320 0.001 0.000 0.309 231 A C -0.519 177.103 177.584 0.064 0.000 1.226 231 A CA -0.411 51.733 52.037 0.179 0.000 0.853 231 A CB 0.589 19.725 19.000 0.226 0.000 1.146 231 A HN 0.609 nan 8.150 nan 0.000 0.518 232 L N 2.822 123.975 121.223 -0.116 0.000 2.282 232 L HA 0.546 4.887 4.340 0.001 0.000 0.288 232 L C -0.849 175.848 176.870 -0.288 0.000 1.033 232 L CA 0.094 54.850 54.840 -0.141 0.000 0.807 232 L CB 0.926 42.870 42.059 -0.192 0.000 1.209 232 L HN 0.661 nan 8.230 nan 0.000 0.423 233 F N 1.444 121.446 119.950 0.087 0.000 2.507 233 F HA 0.674 5.202 4.527 0.002 0.000 0.327 233 F C 0.613 176.451 175.800 0.062 0.000 1.068 233 F CA -0.946 57.124 58.000 0.117 0.000 0.965 233 F CB 1.509 40.622 39.000 0.187 0.000 1.192 233 F HN 0.445 nan 8.300 nan 0.000 0.476 234 A N 1.177 124.126 122.820 0.215 0.000 2.492 234 A HA 0.470 4.790 4.320 0.001 0.000 0.254 234 A C 0.837 178.507 177.584 0.143 0.000 1.091 234 A CA 0.290 52.387 52.037 0.099 0.000 0.768 234 A CB -0.015 18.981 19.000 -0.007 0.000 1.028 234 A HN 1.012 nan 8.150 nan 0.000 0.498 235 A N 2.755 125.660 122.820 0.142 0.000 2.178 235 A HA 0.266 4.587 4.320 0.001 0.000 0.211 235 A C 0.899 178.553 177.584 0.116 0.000 1.157 235 A CA 1.214 53.357 52.037 0.177 0.000 0.780 235 A CB -0.139 19.072 19.000 0.352 0.000 0.828 235 A HN 0.887 nan 8.150 nan 0.000 0.476 236 K N -1.189 119.249 120.400 0.062 0.000 2.571 236 K HA 0.386 4.707 4.320 0.001 0.000 0.289 236 K C -2.099 174.473 176.600 -0.048 0.000 1.028 236 K CA -0.997 55.306 56.287 0.026 0.000 0.895 236 K CB 0.427 32.947 32.500 0.034 0.000 1.534 236 K HN -0.159 nan 8.250 nan 0.000 0.421 237 D N 1.227 121.591 120.400 -0.060 0.000 2.425 237 D HA 0.240 4.880 4.640 0.001 0.000 0.247 237 D C -0.298 175.827 176.300 -0.292 0.000 1.147 237 D CA 0.287 54.154 54.000 -0.222 0.000 0.879 237 D CB 0.470 41.253 40.800 -0.028 0.000 1.179 237 D HN 0.334 nan 8.370 nan 0.000 0.456 238 I N 2.239 122.505 120.570 -0.507 0.000 2.404 238 I HA 0.215 4.385 4.170 0.001 0.000 0.293 238 I C 0.428 176.286 176.117 -0.431 0.000 0.992 238 I CA -1.121 59.967 61.300 -0.355 0.000 1.149 238 I CB 1.741 39.564 38.000 -0.295 0.000 1.315 238 I HN 0.103 nan 8.210 nan 0.000 0.446 239 V N 3.725 123.539 119.914 -0.167 0.000 3.109 239 V HA 0.619 4.739 4.120 0.001 0.000 0.317 239 V C -2.596 173.488 176.094 -0.016 0.000 1.074 239 V CA -2.552 59.752 62.300 0.007 0.000 1.033 239 V CB 0.785 32.660 31.823 0.088 0.000 1.111 239 V HN 0.469 nan 8.190 nan 0.000 0.458 240 P HA 0.180 nan 4.420 nan 0.000 0.265 240 P C 0.033 177.290 177.300 -0.072 0.000 1.193 240 P CA 0.661 63.754 63.100 -0.011 0.000 0.765 240 P CB 0.180 31.885 31.700 0.009 0.000 0.823 241 E N -1.511 118.618 120.200 -0.118 0.000 4.028 241 E HA -0.260 4.090 4.350 0.001 0.000 0.343 241 E C 0.154 176.628 176.600 -0.210 0.000 0.700 241 E CA 0.653 56.929 56.400 -0.207 0.000 1.288 241 E CB -1.172 28.391 29.700 -0.227 0.000 1.677 241 E HN 0.624 nan 8.360 nan 0.000 0.424 242 E N 1.744 121.865 120.200 -0.133 0.000 2.344 242 E HA 0.109 4.460 4.350 0.001 0.000 0.270 242 E C -0.034 176.511 176.600 -0.092 0.000 1.021 242 E CA -0.063 56.275 56.400 -0.104 0.000 0.887 242 E CB 0.696 30.346 29.700 -0.084 0.000 0.997 242 E HN 0.181 nan 8.360 nan 0.000 0.429 243 E N 4.087 124.259 120.200 -0.048 0.000 2.373 243 E HA 0.085 4.435 4.350 0.001 0.000 0.267 243 E C -0.830 175.800 176.600 0.050 0.000 1.032 243 E CA -0.321 56.126 56.400 0.077 0.000 0.889 243 E CB 0.616 30.456 29.700 0.234 0.000 0.984 243 E HN 0.460 nan 8.360 nan 0.000 0.425 244 L N 3.807 125.078 121.223 0.081 0.000 2.307 244 L HA 0.362 4.702 4.340 0.001 0.000 0.282 244 L C -0.130 176.768 176.870 0.048 0.000 1.051 244 L CA -0.384 54.470 54.840 0.024 0.000 0.804 244 L CB 1.381 43.428 42.059 -0.020 0.000 1.197 244 L HN 0.598 nan 8.230 nan 0.000 0.431 245 S N 1.629 117.336 115.700 0.011 0.000 2.579 245 S HA 0.764 5.235 4.470 0.001 0.000 0.272 245 S C -1.121 173.509 174.600 0.050 0.000 1.141 245 S CA -0.804 57.384 58.200 -0.020 0.000 0.843 245 S CB 1.917 65.026 63.200 -0.151 0.000 1.122 245 S HN 0.552 nan 8.310 nan 0.000 0.468 246 Y N -0.936 119.320 120.300 -0.073 0.000 2.638 246 Y HA 0.776 5.326 4.550 0.001 0.000 0.339 246 Y C -1.100 174.759 175.900 -0.068 0.000 1.084 246 Y CA -1.181 56.881 58.100 -0.063 0.000 1.068 246 Y CB 0.611 39.086 38.460 0.025 0.000 1.294 246 Y HN 0.607 nan 8.280 nan 0.000 0.480 247 D N 0.810 121.327 120.400 0.196 0.000 2.339 247 D HA 0.101 4.742 4.640 0.001 0.000 0.241 247 D C 0.081 176.591 176.300 0.350 0.000 1.183 247 D CA -0.111 53.972 54.000 0.138 0.000 0.859 247 D CB 0.319 41.208 40.800 0.148 0.000 1.067 247 D HN 0.583 nan 8.370 nan 0.000 0.484 248 Y N 1.796 122.145 120.300 0.081 0.000 2.483 248 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 248 Y C 2.487 178.288 175.900 -0.165 0.000 1.143 248 Y CA 1.024 58.975 58.100 -0.248 0.000 1.289 248 Y CB -0.742 37.307 38.460 -0.685 0.000 0.983 248 Y HN 0.474 nan 8.280 nan 0.000 0.556 249 S N -1.596 114.136 115.700 0.052 0.000 2.527 249 S HA 0.185 4.656 4.470 0.001 0.000 0.222 249 S C 1.990 176.643 174.600 0.088 0.000 0.985 249 S CA 0.536 58.758 58.200 0.037 0.000 0.921 249 S CB -0.402 62.812 63.200 0.024 0.000 0.772 249 S HN 0.536 nan 8.310 nan 0.000 0.529 250 G N 1.757 110.645 108.800 0.145 0.000 2.168 250 G HA2 -0.335 3.626 3.960 0.001 0.000 0.263 250 G HA3 -0.335 3.626 3.960 0.001 0.000 0.263 250 G C 0.958 175.932 174.900 0.123 0.000 0.977 250 G CA 0.535 45.719 45.100 0.140 0.000 0.659 250 G HN 0.552 nan 8.290 nan 0.000 0.533 251 R N -1.271 119.307 120.500 0.129 0.000 2.115 251 R HA 0.045 4.386 4.340 0.001 0.000 0.226 251 R C 1.304 177.682 176.300 0.130 0.000 1.100 251 R CA 0.483 56.647 56.100 0.107 0.000 0.980 251 R CB -0.053 30.305 30.300 0.096 0.000 0.875 251 R HN 0.474 nan 8.270 nan 0.000 0.445 252 Y N 2.377 122.701 120.300 0.040 0.000 2.804 252 Y HA -0.151 4.400 4.550 0.001 0.000 0.338 252 Y C 0.651 176.566 175.900 0.024 0.000 1.252 252 Y CA 0.217 58.334 58.100 0.028 0.000 1.576 252 Y CB -0.156 38.321 38.460 0.029 0.000 1.223 252 Y HN 0.114 nan 8.280 nan 0.000 0.536 253 L N 3.140 124.114 121.223 -0.415 0.000 4.001 253 L HA -0.366 3.975 4.340 0.001 0.000 0.413 253 L C -0.124 176.640 176.870 -0.177 0.000 1.185 253 L CA 0.882 55.481 54.840 -0.401 0.000 0.963 253 L CB -1.423 40.257 42.059 -0.632 0.000 1.976 253 L HN 0.697 nan 8.230 nan 0.000 0.939 254 N N 1.022 119.670 118.700 -0.088 0.000 2.707 254 N HA 0.438 5.178 4.740 0.001 0.000 0.235 254 N C 0.152 175.638 175.510 -0.039 0.000 1.028 254 N CA -0.331 52.693 53.050 -0.042 0.000 0.906 254 N CB 0.653 39.142 38.487 0.003 0.000 1.131 254 N HN 0.352 nan 8.380 nan 0.000 0.509 255 L N 1.403 122.595 121.223 -0.052 0.000 2.965 255 L HA 0.250 4.590 4.340 0.001 0.000 0.254 255 L C 0.524 177.369 176.870 -0.041 0.000 1.220 255 L CA -0.145 54.668 54.840 -0.046 0.000 1.023 255 L CB 0.136 42.162 42.059 -0.055 0.000 1.355 255 L HN 0.411 nan 8.230 nan 0.000 0.545 256 T N -4.043 110.488 114.554 -0.039 0.000 2.916 256 T HA 0.322 4.672 4.350 0.001 0.000 0.292 256 T C 0.942 175.618 174.700 -0.040 0.000 1.064 256 T CA -0.334 61.742 62.100 -0.039 0.000 1.011 256 T CB 2.095 70.938 68.868 -0.041 0.000 1.152 256 T HN -0.130 nan 8.240 nan 0.000 0.510 257 V N -0.735 119.148 119.914 -0.051 0.000 3.510 257 V HA 0.115 4.235 4.120 0.001 0.000 0.270 257 V C 1.891 177.929 176.094 -0.094 0.000 1.201 257 V CA 1.150 63.399 62.300 -0.085 0.000 1.166 257 V CB -1.234 30.529 31.823 -0.100 0.000 0.825 257 V HN 0.804 nan 8.190 nan 0.000 0.484 258 S N 0.873 116.557 115.700 -0.027 0.000 2.425 258 S HA 0.526 4.997 4.470 0.001 0.000 0.225 258 S C 1.026 175.689 174.600 0.104 0.000 1.024 258 S CA 0.846 59.067 58.200 0.035 0.000 0.951 258 S CB 0.018 63.223 63.200 0.008 0.000 0.796 258 S HN 1.070 nan 8.310 nan 0.000 0.498 259 A N 1.854 124.710 122.820 0.060 0.000 2.611 259 A HA 0.576 4.897 4.320 0.001 0.000 0.282 259 A C -0.150 177.463 177.584 0.048 0.000 1.114 259 A CA -0.788 51.286 52.037 0.063 0.000 0.800 259 A CB 0.816 19.827 19.000 0.017 0.000 1.325 259 A HN 0.221 nan 8.150 nan 0.000 0.411 260 S N 1.662 117.405 115.700 0.072 0.000 2.586 260 S HA 0.700 5.171 4.470 0.001 0.000 0.274 260 S C -0.402 174.214 174.600 0.027 0.000 1.281 260 S CA -0.492 57.740 58.200 0.053 0.000 1.035 260 S CB 0.996 64.242 63.200 0.076 0.000 0.962 260 S HN 0.548 nan 8.310 nan 0.000 0.512 261 K N 1.932 122.349 120.400 0.028 0.000 2.723 261 K HA 0.343 4.664 4.320 0.001 0.000 0.229 261 K C -1.390 175.228 176.600 0.031 0.000 1.022 261 K CA -0.231 56.063 56.287 0.011 0.000 1.045 261 K CB 1.417 33.923 32.500 0.009 0.000 1.227 261 K HN 0.672 nan 8.250 nan 0.000 0.516 262 E N 2.349 122.562 120.200 0.021 0.000 2.199 262 E HA 0.305 4.656 4.350 0.001 0.000 0.265 262 E C -0.544 176.072 176.600 0.026 0.000 0.882 262 E CA -1.118 55.303 56.400 0.035 0.000 0.759 262 E CB 1.742 31.477 29.700 0.058 0.000 1.148 262 E HN 0.127 nan 8.360 nan 0.000 0.412 263 R N 2.409 122.902 120.500 -0.010 0.000 2.490 263 R HA 0.348 4.689 4.340 0.001 0.000 0.280 263 R C -0.205 176.235 176.300 0.232 0.000 1.077 263 R CA -0.110 55.997 56.100 0.012 0.000 1.065 263 R CB 0.449 30.593 30.300 -0.259 0.000 1.003 263 R HN 0.480 nan 8.270 nan 0.000 0.470 264 L N 2.339 123.678 121.223 0.194 0.000 2.330 264 L HA 0.440 4.781 4.340 0.001 0.000 0.271 264 L C 0.338 177.167 176.870 -0.068 0.000 1.013 264 L CA -0.753 54.157 54.840 0.116 0.000 0.816 264 L CB 1.709 43.786 42.059 0.030 0.000 1.287 264 L HN 0.703 nan 8.230 nan 0.000 0.435 265 D N -1.151 119.166 120.400 -0.138 0.000 2.812 265 D HA 0.294 4.934 4.640 0.001 0.000 0.318 265 D C -1.357 174.903 176.300 -0.067 0.000 1.234 265 D CA -0.478 53.319 54.000 -0.338 0.000 0.989 265 D CB 1.586 41.860 40.800 -0.876 0.000 1.442 265 D HN 0.450 nan 8.370 nan 0.000 0.537 266 H N -1.056 117.910 119.070 -0.173 0.000 2.572 266 H HA 0.613 5.170 4.556 0.001 0.000 0.359 266 H C 0.132 175.431 175.328 -0.048 0.000 1.134 266 H CA 1.186 57.200 56.048 -0.057 0.000 1.187 266 H CB 1.217 30.966 29.762 -0.022 0.000 1.597 266 H HN 0.907 nan 8.280 nan 0.000 0.524 267 G N 3.388 111.847 108.800 -0.568 0.000 2.662 267 G HA2 -0.139 3.822 3.960 0.001 0.000 0.686 267 G HA3 -0.139 3.822 3.960 0.001 0.000 0.686 267 G C -0.013 174.765 174.900 -0.204 0.000 1.271 267 G CA -0.263 44.525 45.100 -0.519 0.000 0.816 267 G HN 0.557 nan 8.290 nan 0.000 0.608 268 K N -0.326 119.983 120.400 -0.152 0.000 2.323 268 K HA 0.188 4.509 4.320 0.001 0.000 0.197 268 K C 1.640 178.219 176.600 -0.035 0.000 1.043 268 K CA 0.107 56.349 56.287 -0.075 0.000 0.997 268 K CB 0.032 32.490 32.500 -0.069 0.000 0.807 268 K HN 0.518 nan 8.250 nan 0.000 0.497 269 L N 2.669 123.871 121.223 -0.035 0.000 2.559 269 L HA -0.057 4.284 4.340 0.001 0.000 0.282 269 L C 0.418 177.324 176.870 0.061 0.000 1.232 269 L CA 0.329 55.170 54.840 0.000 0.000 0.885 269 L CB 0.060 42.118 42.059 -0.001 0.000 1.131 269 L HN -0.038 nan 8.230 nan 0.000 0.498 270 R N 4.077 124.624 120.500 0.079 0.000 2.216 270 R HA 0.242 4.583 4.340 0.001 0.000 0.332 270 R C -0.469 175.970 176.300 0.233 0.000 1.056 270 R CA -0.592 55.652 56.100 0.239 0.000 0.901 270 R CB 0.744 31.053 30.300 0.015 0.000 1.039 270 R HN 0.451 nan 8.270 nan 0.000 0.456 271 K N 4.300 124.844 120.400 0.239 0.000 2.270 271 K HA 0.213 4.533 4.320 0.001 0.000 0.276 271 K C -2.233 174.359 176.600 -0.013 0.000 1.023 271 K CA -1.731 54.604 56.287 0.080 0.000 0.955 271 K CB 0.770 33.320 32.500 0.084 0.000 0.975 271 K HN 0.236 nan 8.250 nan 0.000 0.471 272 P HA 0.053 nan 4.420 nan 0.000 0.275 272 P C -0.570 176.380 177.300 -0.583 0.000 1.228 272 P CA -0.601 62.326 63.100 -0.288 0.000 0.786 272 P CB 0.646 32.141 31.700 -0.342 0.000 0.927 273 C N 3.852 122.868 119.300 -0.472 0.000 2.341 273 C HA 0.466 4.927 4.460 0.001 0.000 0.338 273 C C -0.209 174.529 174.990 -0.419 0.000 1.257 273 C CA -0.185 58.569 59.018 -0.440 0.000 1.883 273 C CB -1.033 26.577 27.740 -0.216 0.000 2.334 273 C HN 0.540 nan 8.230 nan 0.000 0.524 274 Y N 4.212 124.486 120.300 -0.044 0.000 2.716 274 Y HA 0.186 4.737 4.550 0.001 0.000 0.260 274 Y C 1.992 177.867 175.900 -0.042 0.000 1.141 274 Y CA -0.548 57.533 58.100 -0.031 0.000 1.168 274 Y CB -0.729 37.715 38.460 -0.027 0.000 1.189 274 Y HN 0.913 nan 8.280 nan 0.000 0.549 275 C N -1.798 117.516 119.300 0.024 0.000 2.432 275 C HA 0.342 4.803 4.460 0.001 0.000 0.282 275 C C 2.289 177.269 174.990 -0.016 0.000 1.388 275 C CA 0.832 59.824 59.018 -0.043 0.000 1.777 275 C CB -0.825 26.817 27.740 -0.162 0.000 1.882 275 C HN 0.835 nan 8.230 nan 0.000 0.520 276 G N 0.365 109.175 108.800 0.017 0.000 2.179 276 G HA2 0.046 4.007 3.960 0.001 0.000 0.260 276 G HA3 0.046 4.007 3.960 0.001 0.000 0.260 276 G C 0.304 175.198 174.900 -0.011 0.000 0.977 276 G CA 0.387 45.496 45.100 0.015 0.000 0.641 276 G HN 1.628 nan 8.290 nan 0.000 0.533 277 A N 0.219 123.017 122.820 -0.036 0.000 2.445 277 A HA 0.614 4.934 4.320 0.001 0.000 0.242 277 A C 1.583 179.154 177.584 -0.020 0.000 1.075 277 A CA 0.905 52.915 52.037 -0.044 0.000 0.777 277 A CB 0.396 19.346 19.000 -0.083 0.000 1.013 277 A HN 0.204 nan 8.150 nan 0.000 0.493 278 K N 1.317 121.708 120.400 -0.015 0.000 2.103 278 K HA -0.126 4.195 4.320 0.001 0.000 0.207 278 K C 1.775 178.375 176.600 0.000 0.000 1.048 278 K CA 1.879 58.163 56.287 -0.003 0.000 0.930 278 K CB -0.451 32.048 32.500 -0.001 0.000 0.716 278 K HN 0.865 nan 8.250 nan 0.000 0.444 279 S N 0.328 116.026 115.700 -0.004 0.000 2.710 279 S HA 0.008 4.479 4.470 0.001 0.000 0.224 279 S C 0.914 175.517 174.600 0.006 0.000 0.948 279 S CA -0.620 57.583 58.200 0.005 0.000 0.949 279 S CB -0.999 62.207 63.200 0.010 0.000 0.778 279 S HN 0.269 nan 8.310 nan 0.000 0.498 280 C N 3.866 123.166 119.300 -0.001 0.000 2.502 280 C HA 0.192 4.652 4.460 0.001 0.000 0.404 280 C C 2.266 177.272 174.990 0.027 0.000 1.409 280 C CA 0.880 59.901 59.018 0.005 0.000 1.648 280 C CB -0.376 27.366 27.740 0.004 0.000 2.571 280 C HN 0.754 nan 8.230 nan 0.000 0.601 281 T N 2.470 117.051 114.554 0.045 0.000 3.081 281 T HA 0.296 4.647 4.350 0.001 0.000 0.250 281 T C 1.241 175.992 174.700 0.085 0.000 1.100 281 T CA 0.850 62.995 62.100 0.075 0.000 1.038 281 T CB -0.049 68.895 68.868 0.127 0.000 0.962 281 T HN 2.253 nan 8.240 nan 0.000 0.516 282 A N 0.487 123.340 122.820 0.055 0.000 3.383 282 A HA -0.059 4.262 4.320 0.001 0.000 0.264 282 A C 0.235 177.858 177.584 0.066 0.000 1.154 282 A CA 1.140 53.202 52.037 0.040 0.000 1.179 282 A CB -2.662 16.366 19.000 0.046 0.000 1.133 282 A HN 1.304 nan 8.150 nan 0.000 0.933 283 F N -1.274 118.606 119.950 -0.118 0.000 2.576 283 F HA 0.742 5.270 4.527 0.001 0.000 0.313 283 F C -0.815 174.842 175.800 -0.239 0.000 1.078 283 F CA -2.248 55.660 58.000 -0.154 0.000 0.921 283 F CB 0.886 39.825 39.000 -0.102 0.000 1.232 283 F HN 0.051 nan 8.300 nan 0.000 0.459 284 L N 6.695 127.436 121.223 -0.804 0.000 2.369 284 L HA 0.412 4.753 4.340 0.001 0.000 0.279 284 L C -2.025 173.813 176.870 -1.719 0.000 1.108 284 L CA -2.306 51.859 54.840 -1.125 0.000 0.852 284 L CB 0.485 42.139 42.059 -0.675 0.000 1.169 284 L HN 0.437 nan 8.230 nan 0.000 0.452 285 P HA 0.074 nan 4.420 nan 0.000 0.220 285 P C -0.573 176.377 177.300 -0.584 0.000 1.806 285 P CA -0.263 62.144 63.100 -1.155 0.000 0.976 285 P CB -0.420 30.925 31.700 -0.591 0.000 1.952 286 F N 0.881 120.614 119.950 -0.361 0.000 2.450 286 F HA 0.148 4.676 4.527 0.000 0.000 0.339 286 F C 1.393 177.196 175.800 0.004 0.000 1.146 286 F CA 0.158 58.089 58.000 -0.115 0.000 1.267 286 F CB 0.240 39.188 39.000 -0.087 0.000 1.178 286 F HN 0.046 nan 8.300 nan 0.000 0.585 287 D N 1.387 121.930 120.400 0.238 0.000 2.316 287 D HA 0.178 4.818 4.640 0.001 0.000 0.245 287 D C -0.844 175.549 176.300 0.156 0.000 1.171 287 D CA -0.043 54.063 54.000 0.176 0.000 0.856 287 D CB 0.577 41.456 40.800 0.131 0.000 1.090 287 D HN 0.335 nan 8.370 nan 0.000 0.476 288 S N 2.100 117.885 115.700 0.142 0.000 2.554 288 S HA 0.650 5.121 4.470 0.001 0.000 0.278 288 S C -0.334 174.323 174.600 0.096 0.000 1.242 288 S CA -0.710 57.548 58.200 0.096 0.000 1.051 288 S CB 1.385 64.633 63.200 0.080 0.000 0.986 288 S HN 0.477 nan 8.310 nan 0.000 0.502 289 S N 0.000 115.778 115.700 0.130 0.000 2.498 289 S HA 0.000 4.471 4.470 0.001 0.000 0.327 289 S CA 0.000 58.330 58.200 0.217 0.000 1.107 289 S CB 0.000 63.322 63.200 0.203 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517