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 1e6z_1_B DATA FIRST_RESID 2 DATA SEQUENCE STRKAVIGYY FIPTNQINNY TETDTSVVPF PVSNITPAKA KQLTHINFSF DATA SEQUENCE LDINSNLECA WDPATNDAKA RDVVNRLTAL KAHNPSLRIM FSIGGWYYSN DATA SEQUENCE DLGVSHANYV NAVKTPASRA KFAQSCVRIM KDYGFDGVDI DWEYPQAAEV DATA SEQUENCE DGFIAALQEI RTLLNQQTIT DGRQALPYQL TIAGAGGAFF LSRYYSKLAQ DATA SEQUENCE IVAPLDYINL MTYDLAGPWE KVTNHQAALF GDAAGPTFYN ALREANLGWS DATA SEQUENCE WEELTRAFPS PFSLTVDAAV QQHLMMEGVP SAKIVMGVPF YGRAFKGVSG DATA SEQUENCE GNGGQYSSHS TPGEDPYPST DYWLVGCEEC VRDKDPRIAS YRQLEQMLQG DATA SEQUENCE NYGYQRLWND KTKTPYLYHA QNGLFVTYDD AESFKYKAKY IKQQQLGGVM DATA SEQUENCE FWHLGQDNRN GDLLAALDRY FNAADYDDSQ LDMGTGLRYT GVGPGNLPIM DATA SEQUENCE TAPAYVPGTT YAQGALVSYQ GYVWQTKWGY ITSAPGSDSA WLKVGRVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.619 174.600 0.031 0.000 1.055 2 S CA 0.000 58.221 58.200 0.034 0.000 1.107 2 S CB 0.000 63.228 63.200 0.047 0.000 0.593 3 T N 1.883 116.453 114.554 0.025 0.000 2.926 3 T HA 0.325 4.675 4.350 0.000 0.000 0.307 3 T C 0.441 175.151 174.700 0.015 0.000 1.059 3 T CA -0.288 61.828 62.100 0.026 0.000 1.122 3 T CB 0.505 69.391 68.868 0.031 0.000 0.972 3 T HN 0.792 nan 8.240 nan 0.000 0.545 4 R N 2.171 122.684 120.500 0.021 0.000 2.585 4 R HA 0.065 4.405 4.340 0.000 0.000 0.275 4 R C 0.068 176.338 176.300 -0.050 0.000 1.018 4 R CA -0.262 55.840 56.100 0.004 0.000 1.072 4 R CB 0.325 30.644 30.300 0.031 0.000 0.953 4 R HN 0.538 nan 8.270 nan 0.000 0.419 5 K N 2.568 122.862 120.400 -0.176 0.000 2.270 5 K HA 0.172 4.493 4.320 0.000 0.000 0.276 5 K C -0.222 176.234 176.600 -0.241 0.000 1.023 5 K CA -0.118 55.956 56.287 -0.355 0.000 0.955 5 K CB 1.473 33.379 32.500 -0.991 0.000 0.975 5 K HN 0.711 nan 8.250 nan 0.000 0.471 6 A N 1.867 124.554 122.820 -0.221 0.000 2.407 6 A HA 0.362 4.683 4.320 0.000 0.000 0.248 6 A C -0.328 177.195 177.584 -0.102 0.000 1.082 6 A CA -0.459 51.479 52.037 -0.165 0.000 0.785 6 A CB 0.466 19.166 19.000 -0.500 0.000 1.020 6 A HN 0.361 nan 8.150 nan 0.000 0.489 7 V N 3.990 123.925 119.914 0.036 0.000 2.439 7 V HA 0.256 4.377 4.120 0.000 0.000 0.277 7 V C -0.609 175.528 176.094 0.071 0.000 1.008 7 V CA 0.055 62.435 62.300 0.133 0.000 0.846 7 V CB 0.718 32.686 31.823 0.242 0.000 1.031 7 V HN 0.704 nan 8.190 nan 0.000 0.441 8 I N 4.053 124.575 120.570 -0.080 0.000 2.330 8 I HA 0.641 4.811 4.170 0.000 0.000 0.289 8 I C 0.819 176.586 176.117 -0.583 0.000 1.001 8 I CA -0.179 60.984 61.300 -0.229 0.000 1.193 8 I CB 1.646 39.464 38.000 -0.303 0.000 1.345 8 I HN 0.634 nan 8.210 nan 0.000 0.461 9 G N 5.297 113.664 108.800 -0.721 0.000 2.461 9 G HA2 0.517 4.477 3.960 0.000 0.000 0.323 9 G HA3 0.517 4.477 3.960 0.000 0.000 0.323 9 G C -1.284 173.275 174.900 -0.568 0.000 1.229 9 G CA -0.354 43.938 45.100 -1.347 0.000 0.941 9 G HN 0.331 nan 8.290 nan 0.000 0.477 10 Y N 0.634 120.660 120.300 -0.457 0.000 2.359 10 Y HA 0.303 4.854 4.550 0.000 0.000 0.330 10 Y C -0.247 175.567 175.900 -0.143 0.000 1.143 10 Y CA 0.251 58.235 58.100 -0.194 0.000 1.318 10 Y CB 1.304 39.692 38.460 -0.120 0.000 1.234 10 Y HN 0.524 nan 8.280 nan 0.000 0.522 11 Y N 5.745 126.033 120.300 -0.019 0.000 2.388 11 Y HA 0.377 4.927 4.550 0.000 0.000 0.328 11 Y C -1.723 174.093 175.900 -0.139 0.000 0.963 11 Y CA -1.639 56.478 58.100 0.028 0.000 1.240 11 Y CB 0.318 38.887 38.460 0.181 0.000 1.118 11 Y HN 0.504 nan 8.280 nan 0.000 0.484 12 F N 8.409 127.854 119.950 -0.840 0.000 2.436 12 F HA 0.667 5.194 4.527 0.000 0.000 0.340 12 F C -1.548 173.851 175.800 -0.669 0.000 1.113 12 F CA -1.519 56.004 58.000 -0.796 0.000 1.022 12 F CB 0.854 39.264 39.000 -0.983 0.000 1.128 12 F HN 0.464 nan 8.300 nan 0.000 0.466 13 I N 8.711 128.503 120.570 -1.296 0.000 2.512 13 I HA 0.462 4.633 4.170 0.000 0.000 0.287 13 I C -2.725 172.873 176.117 -0.865 0.000 1.069 13 I CA -2.450 58.329 61.300 -0.869 0.000 1.056 13 I CB 2.137 40.061 38.000 -0.127 0.000 1.229 13 I HN 0.424 nan 8.210 nan 0.000 0.429 14 P HA 0.261 nan 4.420 nan 0.000 0.274 14 P C 0.501 177.777 177.300 -0.039 0.000 1.237 14 P CA -0.276 62.645 63.100 -0.298 0.000 0.793 14 P CB 0.685 32.305 31.700 -0.134 0.000 0.977 15 T N 0.195 114.800 114.554 0.085 0.000 2.737 15 T HA -0.174 4.176 4.350 0.000 0.000 0.269 15 T C 1.496 176.259 174.700 0.105 0.000 1.040 15 T CA 1.887 64.075 62.100 0.147 0.000 1.142 15 T CB -0.828 68.152 68.868 0.186 0.000 0.861 15 T HN 0.627 nan 8.240 nan 0.000 0.456 16 N N 1.445 120.188 118.700 0.071 0.000 2.309 16 N HA -0.133 4.607 4.740 0.000 0.000 0.182 16 N C 1.687 177.237 175.510 0.065 0.000 1.018 16 N CA 1.075 54.162 53.050 0.061 0.000 0.876 16 N CB -0.428 38.085 38.487 0.043 0.000 0.972 16 N HN 0.478 nan 8.380 nan 0.000 0.434 17 Q N 0.128 119.965 119.800 0.061 0.000 2.187 17 Q HA 0.175 4.516 4.340 0.000 0.000 0.199 17 Q C 2.186 178.300 176.000 0.190 0.000 0.957 17 Q CA 0.589 56.448 55.803 0.092 0.000 0.857 17 Q CB 0.141 28.913 28.738 0.056 0.000 0.929 17 Q HN 0.423 nan 8.270 nan 0.000 0.453 18 I N 1.104 121.782 120.570 0.179 0.000 2.202 18 I HA -0.256 3.915 4.170 0.000 0.000 0.242 18 I C 1.479 177.688 176.117 0.154 0.000 1.091 18 I CA 0.792 62.213 61.300 0.201 0.000 1.368 18 I CB -0.226 37.880 38.000 0.176 0.000 1.058 18 I HN 0.191 nan 8.210 nan 0.000 0.410 19 N N 1.082 119.848 118.700 0.110 0.000 2.364 19 N HA -0.121 4.620 4.740 0.000 0.000 0.183 19 N C 0.655 176.214 175.510 0.081 0.000 1.022 19 N CA 0.982 54.078 53.050 0.077 0.000 0.883 19 N CB -0.252 38.272 38.487 0.063 0.000 0.965 19 N HN 0.379 nan 8.380 nan 0.000 0.438 20 N N -0.414 118.345 118.700 0.098 0.000 2.416 20 N HA -0.024 4.716 4.740 0.000 0.000 0.267 20 N C -0.780 174.780 175.510 0.083 0.000 1.294 20 N CA -0.307 52.786 53.050 0.072 0.000 0.891 20 N CB 0.254 38.765 38.487 0.040 0.000 1.238 20 N HN 0.188 nan 8.380 nan 0.000 0.508 21 Y N 2.275 122.589 120.300 0.024 0.000 2.810 21 Y HA 0.001 4.551 4.550 0.000 0.000 0.332 21 Y C 0.644 176.556 175.900 0.019 0.000 1.243 21 Y CA 0.918 59.037 58.100 0.032 0.000 1.537 21 Y CB 0.425 38.908 38.460 0.038 0.000 1.265 21 Y HN -0.061 nan 8.280 nan 0.000 0.572 22 T N 4.835 118.997 114.554 -0.653 0.000 2.942 22 T HA 0.308 4.658 4.350 0.000 0.000 0.327 22 T C -0.461 173.902 174.700 -0.562 0.000 1.360 22 T CA -0.720 61.126 62.100 -0.423 0.000 1.055 22 T CB 1.173 69.930 68.868 -0.186 0.000 1.261 22 T HN 0.742 nan 8.240 nan 0.000 0.485 23 E N 1.746 121.753 120.200 -0.321 0.000 2.548 23 E HA 0.148 4.498 4.350 0.000 0.000 0.206 23 E C 0.499 177.024 176.600 -0.124 0.000 1.005 23 E CA 0.017 56.284 56.400 -0.221 0.000 0.951 23 E CB 0.621 30.256 29.700 -0.108 0.000 1.035 23 E HN 0.713 nan 8.360 nan 0.000 0.470 24 T N -1.891 112.596 114.554 -0.112 0.000 3.339 24 T HA 0.167 4.517 4.350 0.000 0.000 0.292 24 T C -0.243 174.420 174.700 -0.061 0.000 1.012 24 T CA -0.527 61.532 62.100 -0.068 0.000 0.937 24 T CB 0.259 69.098 68.868 -0.049 0.000 1.164 24 T HN -0.138 nan 8.240 nan 0.000 0.509 25 D N 1.403 121.758 120.400 -0.074 0.000 2.474 25 D HA 0.121 4.762 4.640 0.000 0.000 0.234 25 D C 1.264 177.533 176.300 -0.052 0.000 1.323 25 D CA 0.076 54.042 54.000 -0.055 0.000 0.915 25 D CB 1.050 41.818 40.800 -0.054 0.000 1.487 25 D HN 0.193 nan 8.370 nan 0.000 0.524 26 T N -1.239 113.295 114.554 -0.033 0.000 2.946 26 T HA -0.181 4.169 4.350 0.000 0.000 0.271 26 T C 1.719 176.412 174.700 -0.011 0.000 1.104 26 T CA 1.553 63.644 62.100 -0.015 0.000 1.114 26 T CB -0.147 68.724 68.868 0.005 0.000 0.867 26 T HN 0.218 nan 8.240 nan 0.000 0.513 27 S N 0.181 115.869 115.700 -0.019 0.000 2.461 27 S HA 0.064 4.534 4.470 0.000 0.000 0.228 27 S C 1.794 176.384 174.600 -0.017 0.000 1.005 27 S CA 0.458 58.648 58.200 -0.017 0.000 0.942 27 S CB -0.381 62.808 63.200 -0.018 0.000 0.776 27 S HN 0.418 nan 8.310 nan 0.000 0.514 28 V N 0.425 120.323 119.914 -0.026 0.000 2.690 28 V HA 0.300 4.420 4.120 0.000 0.000 0.240 28 V C 0.465 176.543 176.094 -0.026 0.000 1.078 28 V CA 0.455 62.740 62.300 -0.026 0.000 1.102 28 V CB 0.476 32.277 31.823 -0.037 0.000 0.800 28 V HN 0.403 nan 8.190 nan 0.000 0.479 29 V N 1.875 121.759 119.914 -0.050 0.000 2.340 29 V HA 0.298 4.418 4.120 0.000 0.000 0.277 29 V C -1.881 174.210 176.094 -0.004 0.000 1.017 29 V CA -0.958 61.318 62.300 -0.040 0.000 0.820 29 V CB 1.283 33.016 31.823 -0.151 0.000 1.028 29 V HN 0.302 nan 8.190 nan 0.000 0.436 30 P HA -0.103 nan 4.420 nan 0.000 0.218 30 P C 0.214 177.634 177.300 0.199 0.000 1.148 30 P CA 1.265 64.423 63.100 0.096 0.000 0.822 30 P CB 0.172 31.930 31.700 0.097 0.000 0.784 31 F N 0.799 120.782 119.950 0.053 0.000 2.660 31 F HA 0.405 4.932 4.527 0.000 0.000 0.352 31 F C -2.670 173.270 175.800 0.234 0.000 1.257 31 F CA -3.106 54.966 58.000 0.120 0.000 1.200 31 F CB 0.793 39.860 39.000 0.112 0.000 1.473 31 F HN -0.196 nan 8.300 nan 0.000 0.561 32 P HA 0.060 nan 4.420 nan 0.000 0.274 32 P C 1.016 178.261 177.300 -0.091 0.000 1.237 32 P CA -0.063 63.044 63.100 0.011 0.000 0.793 32 P CB 1.920 33.544 31.700 -0.128 0.000 0.977 33 V N 1.332 121.320 119.914 0.124 0.000 2.568 33 V HA -0.242 3.879 4.120 0.000 0.000 0.253 33 V C 2.593 178.631 176.094 -0.094 0.000 1.072 33 V CA 2.633 64.884 62.300 -0.082 0.000 1.084 33 V CB -1.759 29.997 31.823 -0.112 0.000 0.676 33 V HN 0.711 nan 8.190 nan 0.000 0.469 34 S N 0.804 116.476 115.700 -0.047 0.000 2.440 34 S HA -0.217 4.254 4.470 0.000 0.000 0.238 34 S C 1.582 176.130 174.600 -0.087 0.000 1.010 34 S CA 1.592 59.764 58.200 -0.045 0.000 0.972 34 S CB -0.684 62.502 63.200 -0.024 0.000 0.774 34 S HN 0.617 nan 8.310 nan 0.000 0.501 35 N N 1.227 119.801 118.700 -0.210 0.000 2.512 35 N HA 0.203 4.943 4.740 0.000 0.000 0.183 35 N C -0.047 175.443 175.510 -0.033 0.000 1.073 35 N CA 0.475 53.417 53.050 -0.180 0.000 0.911 35 N CB -0.371 37.866 38.487 -0.417 0.000 0.964 35 N HN 0.543 nan 8.380 nan 0.000 0.447 36 I N 1.397 121.951 120.570 -0.026 0.000 2.281 36 I HA 0.068 4.238 4.170 0.000 0.000 0.293 36 I C 0.687 176.840 176.117 0.061 0.000 1.085 36 I CA -0.468 60.893 61.300 0.102 0.000 1.257 36 I CB 0.384 38.470 38.000 0.143 0.000 1.430 36 I HN 0.023 nan 8.210 nan 0.000 0.489 37 T N 3.012 117.595 114.554 0.049 0.000 2.788 37 T HA 0.296 4.646 4.350 0.000 0.000 0.280 37 T C -1.856 172.797 174.700 -0.078 0.000 0.984 37 T CA -1.648 60.439 62.100 -0.020 0.000 0.972 37 T CB 1.124 69.981 68.868 -0.018 0.000 1.039 37 T HN 0.214 nan 8.240 nan 0.000 0.530 38 P HA 0.057 nan 4.420 nan 0.000 0.218 38 P C 1.547 178.776 177.300 -0.118 0.000 1.149 38 P CA 1.193 64.031 63.100 -0.437 0.000 0.817 38 P CB -0.285 30.981 31.700 -0.722 0.000 0.785 39 A N 0.022 122.802 122.820 -0.068 0.000 1.898 39 A HA -0.197 4.124 4.320 0.000 0.000 0.216 39 A C 2.065 179.672 177.584 0.038 0.000 1.181 39 A CA 1.604 53.637 52.037 -0.006 0.000 0.620 39 A CB -0.908 18.090 19.000 -0.003 0.000 0.819 39 A HN 0.128 nan 8.150 nan 0.000 0.442 40 K N -0.242 120.193 120.400 0.059 0.000 2.057 40 K HA 0.002 4.322 4.320 0.000 0.000 0.206 40 K C 2.261 178.942 176.600 0.135 0.000 1.050 40 K CA 1.019 57.376 56.287 0.116 0.000 0.935 40 K CB -0.305 32.291 32.500 0.159 0.000 0.715 40 K HN 0.419 nan 8.250 nan 0.000 0.439 41 A N 1.893 124.786 122.820 0.122 0.000 1.972 41 A HA -0.183 4.138 4.320 0.000 0.000 0.219 41 A C 1.784 179.442 177.584 0.123 0.000 1.169 41 A CA 1.460 53.583 52.037 0.143 0.000 0.635 41 A CB -0.244 18.874 19.000 0.197 0.000 0.810 41 A HN 0.193 nan 8.150 nan 0.000 0.446 42 K N -0.613 119.848 120.400 0.102 0.000 2.365 42 K HA -0.062 4.258 4.320 0.000 0.000 0.199 42 K C 1.841 178.495 176.600 0.090 0.000 1.045 42 K CA 1.095 57.435 56.287 0.088 0.000 0.962 42 K CB -0.048 32.493 32.500 0.068 0.000 0.759 42 K HN 0.613 nan 8.250 nan 0.000 0.469 43 Q N 0.138 120.000 119.800 0.103 0.000 2.424 43 Q HA 0.103 4.443 4.340 0.000 0.000 0.204 43 Q C -0.026 176.067 176.000 0.155 0.000 0.933 43 Q CA 0.255 56.128 55.803 0.117 0.000 0.929 43 Q CB 0.298 29.101 28.738 0.108 0.000 1.037 43 Q HN 0.186 nan 8.270 nan 0.000 0.511 44 L N -0.193 121.121 121.223 0.152 0.000 2.331 44 L HA 0.246 4.586 4.340 0.000 0.000 0.275 44 L C 1.126 178.060 176.870 0.108 0.000 1.022 44 L CA -0.246 54.688 54.840 0.157 0.000 0.812 44 L CB 1.662 43.817 42.059 0.159 0.000 1.257 44 L HN 0.028 nan 8.230 nan 0.000 0.435 45 T N -3.498 111.126 114.554 0.115 0.000 3.000 45 T HA 0.239 4.589 4.350 0.000 0.000 0.248 45 T C 0.238 174.865 174.700 -0.122 0.000 1.034 45 T CA 0.161 62.286 62.100 0.042 0.000 1.060 45 T CB 0.049 68.998 68.868 0.135 0.000 0.983 45 T HN 0.527 nan 8.240 nan 0.000 0.482 46 H N -0.525 118.543 119.070 -0.003 0.000 2.974 46 H HA 0.688 5.244 4.556 0.000 0.000 0.366 46 H C -1.395 173.899 175.328 -0.057 0.000 1.155 46 H CA -0.868 55.168 56.048 -0.020 0.000 1.186 46 H CB 1.669 31.396 29.762 -0.058 0.000 1.799 46 H HN 0.143 nan 8.280 nan 0.000 0.541 47 I N 2.197 122.828 120.570 0.102 0.000 2.418 47 I HA 0.232 4.403 4.170 0.000 0.000 0.287 47 I C -0.577 175.562 176.117 0.037 0.000 1.008 47 I CA -0.786 60.545 61.300 0.051 0.000 1.104 47 I CB 1.361 39.438 38.000 0.128 0.000 1.264 47 I HN 0.499 nan 8.210 nan 0.000 0.438 48 N N 6.494 125.102 118.700 -0.154 0.000 2.558 48 N HA 0.203 4.943 4.740 0.000 0.000 0.233 48 N C -0.650 174.819 175.510 -0.068 0.000 1.038 48 N CA -0.301 52.592 53.050 -0.261 0.000 0.934 48 N CB 0.517 38.453 38.487 -0.918 0.000 1.175 48 N HN 0.372 nan 8.380 nan 0.000 0.512 49 F N 2.438 122.413 119.950 0.042 0.000 2.538 49 F HA 0.210 4.737 4.527 0.000 0.000 0.371 49 F C 0.439 176.277 175.800 0.063 0.000 1.087 49 F CA -0.270 57.834 58.000 0.173 0.000 1.250 49 F CB 0.396 39.586 39.000 0.317 0.000 1.110 49 F HN 0.330 nan 8.300 nan 0.000 0.570 50 S N 5.319 120.540 115.700 -0.799 0.000 2.540 50 S HA 0.775 5.246 4.470 0.000 0.000 0.275 50 S C -1.330 172.994 174.600 -0.459 0.000 1.123 50 S CA -0.799 57.008 58.200 -0.656 0.000 0.907 50 S CB 1.535 64.098 63.200 -1.062 0.000 1.081 50 S HN 0.483 nan 8.310 nan 0.000 0.476 51 F N 0.785 120.832 119.950 0.161 0.000 2.565 51 F HA 0.686 5.213 4.527 0.000 0.000 0.313 51 F C -0.357 175.582 175.800 0.231 0.000 1.091 51 F CA -0.880 57.270 58.000 0.251 0.000 0.915 51 F CB 1.586 40.829 39.000 0.404 0.000 1.208 51 F HN 0.506 nan 8.300 nan 0.000 0.453 52 L N 1.275 122.691 121.223 0.321 0.000 2.440 52 L HA 0.570 4.910 4.340 0.000 0.000 0.262 52 L C -0.346 176.572 176.870 0.081 0.000 1.072 52 L CA -0.037 54.816 54.840 0.021 0.000 0.798 52 L CB 1.066 43.003 42.059 -0.203 0.000 1.307 52 L HN 0.684 nan 8.230 nan 0.000 0.475 53 D N -1.522 118.797 120.400 -0.134 0.000 2.867 53 D HA 0.526 5.166 4.640 0.000 0.000 0.308 53 D C -1.499 174.661 176.300 -0.233 0.000 1.202 53 D CA -0.364 53.476 54.000 -0.268 0.000 1.035 53 D CB 1.215 41.517 40.800 -0.830 0.000 1.427 53 D HN 0.246 nan 8.370 nan 0.000 0.570 54 I N 2.017 122.345 120.570 -0.403 0.000 2.436 54 I HA 0.326 4.496 4.170 0.000 0.000 0.289 54 I C -0.238 175.676 176.117 -0.337 0.000 1.010 54 I CA -0.961 60.073 61.300 -0.443 0.000 1.098 54 I CB 1.472 38.898 38.000 -0.955 0.000 1.266 54 I HN 0.364 nan 8.210 nan 0.000 0.434 55 N N 3.215 121.795 118.700 -0.200 0.000 2.418 55 N HA 0.106 4.847 4.740 0.000 0.000 0.283 55 N C 0.898 176.323 175.510 -0.141 0.000 1.267 55 N CA -0.517 52.447 53.050 -0.144 0.000 0.975 55 N CB 0.385 38.828 38.487 -0.072 0.000 1.167 55 N HN 0.539 nan 8.380 nan 0.000 0.581 56 S N -1.900 113.742 115.700 -0.097 0.000 2.507 56 S HA -0.147 4.323 4.470 0.000 0.000 0.235 56 S C 1.009 175.565 174.600 -0.073 0.000 0.988 56 S CA 0.664 58.812 58.200 -0.087 0.000 0.944 56 S CB -0.842 62.324 63.200 -0.058 0.000 0.762 56 S HN 0.722 nan 8.310 nan 0.000 0.526 57 N N 1.145 119.809 118.700 -0.059 0.000 2.398 57 N HA 0.154 4.894 4.740 0.000 0.000 0.188 57 N C -0.091 175.393 175.510 -0.044 0.000 1.122 57 N CA 0.357 53.384 53.050 -0.039 0.000 0.866 57 N CB -0.157 38.320 38.487 -0.017 0.000 0.970 57 N HN 0.426 nan 8.380 nan 0.000 0.462 58 L N 0.198 121.368 121.223 -0.087 0.000 3.898 58 L HA -0.223 4.117 4.340 0.000 0.000 0.407 58 L C -1.043 175.834 176.870 0.012 0.000 1.207 58 L CA 0.776 55.548 54.840 -0.114 0.000 0.931 58 L CB -1.956 40.042 42.059 -0.103 0.000 2.014 58 L HN 0.280 nan 8.230 nan 0.000 0.858 59 E N -0.548 119.677 120.200 0.042 0.000 2.312 59 E HA 0.409 4.759 4.350 0.000 0.000 0.267 59 E C -0.302 176.375 176.600 0.128 0.000 0.894 59 E CA -0.802 55.689 56.400 0.151 0.000 0.773 59 E CB 2.652 32.392 29.700 0.066 0.000 1.241 59 E HN 0.268 nan 8.360 nan 0.000 0.432 60 C N 2.070 121.475 119.300 0.174 0.000 2.634 60 C HA 0.594 5.054 4.460 0.000 0.000 0.418 60 C C 0.100 175.097 174.990 0.012 0.000 1.373 60 C CA 0.201 59.285 59.018 0.110 0.000 1.756 60 C CB -1.675 26.105 27.740 0.067 0.000 2.589 60 C HN 0.668 nan 8.230 nan 0.000 0.602 61 A N 5.129 127.924 122.820 -0.041 0.000 2.610 61 A HA 0.697 5.017 4.320 0.000 0.000 0.291 61 A C -1.458 176.093 177.584 -0.056 0.000 1.086 61 A CA -0.692 51.337 52.037 -0.013 0.000 0.677 61 A CB 0.250 19.279 19.000 0.047 0.000 1.278 61 A HN 0.928 nan 8.150 nan 0.000 0.414 62 W N 0.977 122.256 121.300 -0.035 0.000 2.184 62 W HA 0.396 5.056 4.660 0.000 0.000 0.338 62 W C 0.620 177.151 176.519 0.020 0.000 1.257 62 W CA 0.824 58.170 57.345 0.002 0.000 1.243 62 W CB 0.502 29.949 29.460 -0.023 0.000 1.122 62 W HN 0.727 nan 8.180 nan 0.000 0.585 63 D N 2.896 123.494 120.400 0.330 0.000 2.531 63 D HA -0.056 4.584 4.640 0.000 0.000 0.239 63 D C -1.402 175.034 176.300 0.228 0.000 1.144 63 D CA -1.036 53.114 54.000 0.251 0.000 0.869 63 D CB 1.162 42.179 40.800 0.363 0.000 1.160 63 D HN 0.010 nan 8.370 nan 0.000 0.484 64 P HA -0.115 nan 4.420 nan 0.000 0.220 64 P C 0.622 177.986 177.300 0.107 0.000 1.144 64 P CA 1.564 64.734 63.100 0.116 0.000 0.800 64 P CB 0.117 31.867 31.700 0.084 0.000 0.772 65 A N -1.696 121.200 122.820 0.127 0.000 2.238 65 A HA 0.076 4.396 4.320 0.000 0.000 0.208 65 A C 0.814 178.458 177.584 0.100 0.000 1.177 65 A CA 0.464 52.564 52.037 0.105 0.000 0.804 65 A CB -1.059 18.010 19.000 0.115 0.000 0.823 65 A HN 0.107 nan 8.150 nan 0.000 0.482 66 T N 1.771 116.395 114.554 0.116 0.000 2.851 66 T HA 0.094 4.444 4.350 0.000 0.000 0.298 66 T C 0.251 174.941 174.700 -0.016 0.000 0.977 66 T CA -0.435 61.710 62.100 0.075 0.000 1.126 66 T CB 0.446 69.385 68.868 0.117 0.000 0.916 66 T HN 0.407 nan 8.240 nan 0.000 0.529 67 N N 2.651 121.332 118.700 -0.031 0.000 2.405 67 N HA -0.028 4.713 4.740 0.000 0.000 0.260 67 N C 0.742 176.165 175.510 -0.145 0.000 1.152 67 N CA -0.053 52.963 53.050 -0.057 0.000 0.948 67 N CB 1.032 39.501 38.487 -0.030 0.000 1.111 67 N HN 0.624 nan 8.380 nan 0.000 0.485 68 D N 3.977 124.279 120.400 -0.163 0.000 2.123 68 D HA -0.138 4.502 4.640 0.000 0.000 0.196 68 D C 1.702 177.876 176.300 -0.210 0.000 0.992 68 D CA 1.851 55.705 54.000 -0.242 0.000 0.833 68 D CB 0.205 40.918 40.800 -0.146 0.000 0.954 68 D HN 0.666 nan 8.370 nan 0.000 0.455 69 A N 0.394 123.131 122.820 -0.139 0.000 1.902 69 A HA -0.184 4.136 4.320 0.000 0.000 0.217 69 A C 2.114 179.617 177.584 -0.134 0.000 1.181 69 A CA 1.406 53.370 52.037 -0.122 0.000 0.623 69 A CB -0.423 18.526 19.000 -0.084 0.000 0.818 69 A HN 0.070 nan 8.150 nan 0.000 0.443 70 K N -0.009 120.319 120.400 -0.119 0.000 2.097 70 K HA -0.057 4.264 4.320 0.000 0.000 0.206 70 K C 2.255 178.746 176.600 -0.181 0.000 1.049 70 K CA 1.348 57.573 56.287 -0.104 0.000 0.933 70 K CB -0.866 31.613 32.500 -0.036 0.000 0.717 70 K HN 0.467 nan 8.250 nan 0.000 0.442 71 A N 1.565 124.221 122.820 -0.273 0.000 1.877 71 A HA -0.174 4.146 4.320 0.000 0.000 0.216 71 A C 2.259 179.633 177.584 -0.351 0.000 1.186 71 A CA 1.457 53.229 52.037 -0.442 0.000 0.620 71 A CB -0.440 17.917 19.000 -1.072 0.000 0.822 71 A HN 0.259 nan 8.150 nan 0.000 0.443 72 R N -0.647 119.702 120.500 -0.252 0.000 2.105 72 R HA -0.184 4.156 4.340 0.000 0.000 0.239 72 R C 1.999 178.185 176.300 -0.191 0.000 1.135 72 R CA 1.701 57.712 56.100 -0.148 0.000 0.967 72 R CB -0.436 29.776 30.300 -0.147 0.000 0.861 72 R HN 0.748 nan 8.270 nan 0.000 0.442 73 D N -0.093 120.189 120.400 -0.196 0.000 2.117 73 D HA -0.120 4.520 4.640 0.000 0.000 0.198 73 D C 1.714 177.848 176.300 -0.277 0.000 0.982 73 D CA 0.935 54.816 54.000 -0.197 0.000 0.828 73 D CB 0.207 40.912 40.800 -0.158 0.000 0.967 73 D HN -0.058 nan 8.370 nan 0.000 0.464 74 V N -0.123 119.575 119.914 -0.360 0.000 2.358 74 V HA -0.193 3.927 4.120 0.000 0.000 0.246 74 V C 2.558 178.472 176.094 -0.300 0.000 1.047 74 V CA 1.246 63.283 62.300 -0.437 0.000 1.035 74 V CB -0.273 31.340 31.823 -0.349 0.000 0.658 74 V HN 0.191 nan 8.190 nan 0.000 0.452 75 V N 0.739 120.466 119.914 -0.311 0.000 2.343 75 V HA -0.242 3.878 4.120 0.000 0.000 0.247 75 V C 2.337 178.262 176.094 -0.281 0.000 1.051 75 V CA 2.077 64.158 62.300 -0.364 0.000 1.036 75 V CB -0.900 30.629 31.823 -0.491 0.000 0.654 75 V HN 0.575 nan 8.190 nan 0.000 0.451 76 N N 0.491 119.047 118.700 -0.240 0.000 2.104 76 N HA -0.168 4.572 4.740 0.000 0.000 0.190 76 N C 1.959 177.378 175.510 -0.151 0.000 1.024 76 N CA 1.414 54.353 53.050 -0.186 0.000 0.853 76 N CB -0.402 37.990 38.487 -0.158 0.000 1.008 76 N HN 0.484 nan 8.380 nan 0.000 0.424 77 R N 0.432 120.837 120.500 -0.158 0.000 2.127 77 R HA 0.012 4.353 4.340 0.000 0.000 0.238 77 R C 2.209 178.443 176.300 -0.110 0.000 1.134 77 R CA 0.751 56.780 56.100 -0.118 0.000 0.975 77 R CB -0.253 29.974 30.300 -0.122 0.000 0.865 77 R HN 0.232 nan 8.270 nan 0.000 0.447 78 L N -0.228 120.910 121.223 -0.141 0.000 2.044 78 L HA -0.107 4.233 4.340 0.000 0.000 0.205 78 L C 2.572 179.407 176.870 -0.059 0.000 1.075 78 L CA 1.559 56.341 54.840 -0.097 0.000 0.747 78 L CB -0.697 41.318 42.059 -0.074 0.000 0.903 78 L HN 0.338 nan 8.230 nan 0.000 0.435 79 T N -2.642 111.858 114.554 -0.090 0.000 3.007 79 T HA -0.047 4.303 4.350 0.000 0.000 0.270 79 T C 1.804 176.454 174.700 -0.084 0.000 1.107 79 T CA 0.777 62.832 62.100 -0.075 0.000 1.118 79 T CB -0.239 68.565 68.868 -0.107 0.000 0.889 79 T HN 0.285 nan 8.240 nan 0.000 0.506 80 A N 1.448 124.211 122.820 -0.094 0.000 2.067 80 A HA 0.275 4.596 4.320 0.000 0.000 0.219 80 A C 2.271 179.756 177.584 -0.166 0.000 1.158 80 A CA 0.661 52.629 52.037 -0.115 0.000 0.661 80 A CB -0.791 18.156 19.000 -0.088 0.000 0.801 80 A HN 0.584 nan 8.150 nan 0.000 0.452 81 L N -0.939 120.230 121.223 -0.089 0.000 2.362 81 L HA -0.139 4.201 4.340 0.000 0.000 0.219 81 L C 2.179 178.985 176.870 -0.107 0.000 1.134 81 L CA 1.058 55.875 54.840 -0.037 0.000 0.807 81 L CB -0.383 41.726 42.059 0.083 0.000 0.927 81 L HN 0.349 nan 8.230 nan 0.000 0.447 82 K N 0.442 120.777 120.400 -0.108 0.000 2.283 82 K HA -0.089 4.232 4.320 0.000 0.000 0.202 82 K C 2.226 178.743 176.600 -0.138 0.000 1.048 82 K CA 1.015 57.251 56.287 -0.084 0.000 0.948 82 K CB -0.180 32.284 32.500 -0.061 0.000 0.742 82 K HN 0.279 nan 8.250 nan 0.000 0.458 83 A N 0.921 123.581 122.820 -0.268 0.000 2.024 83 A HA -0.189 4.131 4.320 0.000 0.000 0.220 83 A C 1.281 178.721 177.584 -0.240 0.000 1.164 83 A CA 1.413 53.280 52.037 -0.283 0.000 0.643 83 A CB -0.646 18.130 19.000 -0.374 0.000 0.806 83 A HN 0.435 nan 8.150 nan 0.000 0.451 84 H N -2.275 116.797 119.070 0.003 0.000 2.553 84 H HA 0.180 4.736 4.556 0.000 0.000 0.265 84 H C 0.078 175.413 175.328 0.013 0.000 0.964 84 H CA 0.405 56.459 56.048 0.010 0.000 1.156 84 H CB 0.298 30.070 29.762 0.017 0.000 1.411 84 H HN 0.435 nan 8.280 nan 0.000 0.558 85 N N 0.366 119.112 118.700 0.077 0.000 2.629 85 N HA 0.044 4.784 4.740 0.000 0.000 0.277 85 N C -2.412 173.105 175.510 0.012 0.000 1.188 85 N CA -1.863 51.220 53.050 0.055 0.000 0.835 85 N CB 1.464 39.994 38.487 0.071 0.000 1.420 85 N HN -0.134 nan 8.380 nan 0.000 0.542 86 P HA 0.007 nan 4.420 nan 0.000 0.231 86 P C 0.384 177.671 177.300 -0.022 0.000 1.158 86 P CA 0.677 63.769 63.100 -0.013 0.000 0.763 86 P CB 0.510 32.205 31.700 -0.009 0.000 0.805 87 S N -0.748 114.942 115.700 -0.017 0.000 2.503 87 S HA 0.080 4.550 4.470 0.000 0.000 0.215 87 S C 0.819 175.373 174.600 -0.076 0.000 1.003 87 S CA -0.431 57.748 58.200 -0.035 0.000 0.910 87 S CB -0.475 62.717 63.200 -0.013 0.000 0.790 87 S HN 0.093 nan 8.310 nan 0.000 0.514 88 L N 3.347 124.538 121.223 -0.053 0.000 2.525 88 L HA 0.162 4.502 4.340 0.000 0.000 0.278 88 L C 0.061 176.877 176.870 -0.091 0.000 1.218 88 L CA 0.767 55.566 54.840 -0.069 0.000 0.878 88 L CB 0.135 42.190 42.059 -0.006 0.000 1.127 88 L HN 0.034 nan 8.230 nan 0.000 0.492 89 R N 5.615 126.026 120.500 -0.149 0.000 2.561 89 R HA 0.518 4.858 4.340 0.000 0.000 0.297 89 R C -1.159 175.174 176.300 0.054 0.000 0.969 89 R CA -0.954 55.107 56.100 -0.066 0.000 0.879 89 R CB 1.642 31.858 30.300 -0.140 0.000 1.178 89 R HN 0.492 nan 8.270 nan 0.000 0.445 90 I N 4.898 125.559 120.570 0.152 0.000 2.310 90 I HA 0.221 4.391 4.170 0.000 0.000 0.287 90 I C 0.241 176.595 176.117 0.396 0.000 1.073 90 I CA -0.276 61.180 61.300 0.259 0.000 1.216 90 I CB 0.602 38.760 38.000 0.264 0.000 1.415 90 I HN 0.496 nan 8.210 nan 0.000 0.480 91 M N 6.351 126.111 119.600 0.268 0.000 2.227 91 M HA 0.407 4.887 4.480 0.000 0.000 0.316 91 M C -0.255 176.070 176.300 0.041 0.000 1.144 91 M CA -0.387 55.001 55.300 0.147 0.000 1.121 91 M CB 0.962 33.584 32.600 0.036 0.000 1.440 91 M HN 0.369 nan 8.290 nan 0.000 0.473 92 F N -1.139 118.604 119.950 -0.345 0.000 2.551 92 F HA 0.742 5.270 4.527 0.000 0.000 0.316 92 F C -0.647 175.026 175.800 -0.213 0.000 1.089 92 F CA -0.907 56.761 58.000 -0.554 0.000 0.915 92 F CB 1.056 39.142 39.000 -1.523 0.000 1.186 92 F HN 0.400 nan 8.300 nan 0.000 0.456 93 S N 4.106 119.810 115.700 0.005 0.000 2.451 93 S HA 0.651 5.121 4.470 0.000 0.000 0.301 93 S C -0.428 174.377 174.600 0.342 0.000 1.116 93 S CA -0.619 57.662 58.200 0.134 0.000 1.093 93 S CB 1.024 64.418 63.200 0.323 0.000 1.017 93 S HN 0.572 nan 8.310 nan 0.000 0.482 94 I N 3.113 123.852 120.570 0.283 0.000 2.339 94 I HA 0.642 4.812 4.170 0.000 0.000 0.290 94 I C 0.938 177.276 176.117 0.368 0.000 0.994 94 I CA -0.061 61.437 61.300 0.329 0.000 1.191 94 I CB 0.859 39.026 38.000 0.278 0.000 1.343 94 I HN 0.920 nan 8.210 nan 0.000 0.458 95 G N 4.320 113.322 108.800 0.337 0.000 2.436 95 G HA2 0.327 4.287 3.960 0.000 0.000 0.205 95 G HA3 0.327 4.287 3.960 0.000 0.000 0.205 95 G C -0.005 174.617 174.900 -0.463 0.000 1.188 95 G CA 0.061 45.203 45.100 0.071 0.000 1.267 95 G HN 1.496 nan 8.290 nan 0.000 0.536 96 G N -1.926 106.445 108.800 -0.716 0.000 2.662 96 G HA2 0.103 4.063 3.960 0.000 0.000 0.686 96 G HA3 0.103 4.063 3.960 0.000 0.000 0.686 96 G C 0.709 175.188 174.900 -0.702 0.000 1.271 96 G CA 0.478 44.815 45.100 -1.272 0.000 0.816 96 G HN 1.922 nan 8.290 nan 0.000 0.608 97 W N 0.445 121.327 121.300 -0.696 0.000 2.333 97 W HA -0.201 4.459 4.660 0.000 0.000 0.316 97 W C 2.102 178.380 176.519 -0.402 0.000 1.215 97 W CA 2.697 59.736 57.345 -0.509 0.000 1.278 97 W CB -0.413 28.782 29.460 -0.442 0.000 1.154 97 W HN 0.715 nan 8.180 nan 0.000 0.486 98 Y N 0.607 120.623 120.300 -0.473 0.000 2.081 98 Y HA -0.360 4.190 4.550 0.000 0.000 0.280 98 Y C 2.474 178.099 175.900 -0.458 0.000 1.163 98 Y CA 2.833 60.650 58.100 -0.471 0.000 1.135 98 Y CB -1.328 36.857 38.460 -0.460 0.000 0.970 98 Y HN -0.061 nan 8.280 nan 0.000 0.498 99 Y N -0.676 119.361 120.300 -0.439 0.000 2.220 99 Y HA -0.089 4.461 4.550 0.000 0.000 0.291 99 Y C 2.858 178.407 175.900 -0.585 0.000 1.129 99 Y CA 1.308 59.137 58.100 -0.452 0.000 1.161 99 Y CB -0.937 37.411 38.460 -0.186 0.000 0.997 99 Y HN 0.295 nan 8.280 nan 0.000 0.522 100 S N -0.316 115.013 115.700 -0.618 0.000 2.523 100 S HA 0.085 4.555 4.470 0.000 0.000 0.217 100 S C 0.397 174.612 174.600 -0.642 0.000 0.996 100 S CA -0.357 57.315 58.200 -0.881 0.000 0.921 100 S CB -1.179 61.245 63.200 -1.294 0.000 0.829 100 S HN 0.498 nan 8.310 nan 0.000 0.495 101 N N 1.855 120.014 118.700 -0.902 0.000 2.297 101 N HA 0.035 4.775 4.740 0.000 0.000 0.232 101 N C 0.260 175.344 175.510 -0.710 0.000 1.311 101 N CA 0.197 52.604 53.050 -1.072 0.000 0.897 101 N CB 0.152 37.309 38.487 -2.216 0.000 1.137 101 N HN -0.154 nan 8.380 nan 0.000 0.449 102 D N -0.127 119.887 120.400 -0.643 0.000 2.172 102 D HA -0.151 4.489 4.640 0.000 0.000 0.196 102 D C 1.085 176.974 176.300 -0.685 0.000 0.999 102 D CA 1.432 54.942 54.000 -0.818 0.000 0.856 102 D CB -0.137 40.418 40.800 -0.409 0.000 0.934 102 D HN 0.523 nan 8.370 nan 0.000 0.453 103 L N 0.014 120.959 121.223 -0.462 0.000 2.818 103 L HA 0.302 4.642 4.340 0.000 0.000 0.243 103 L C 1.264 177.934 176.870 -0.333 0.000 1.185 103 L CA -0.550 54.102 54.840 -0.314 0.000 0.988 103 L CB 0.459 42.397 42.059 -0.202 0.000 1.292 103 L HN -0.136 nan 8.230 nan 0.000 0.519 104 G N 0.114 108.650 108.800 -0.440 0.000 2.636 104 G HA2 0.235 4.196 3.960 0.000 0.000 0.246 104 G HA3 0.235 4.196 3.960 0.000 0.000 0.246 104 G C 1.232 175.938 174.900 -0.323 0.000 1.216 104 G CA 0.061 44.878 45.100 -0.473 0.000 0.854 104 G HN 0.041 nan 8.290 nan 0.000 0.572 105 V N -1.482 118.200 119.914 -0.385 0.000 2.720 105 V HA -0.032 4.088 4.120 0.000 0.000 0.256 105 V C 1.692 177.715 176.094 -0.118 0.000 1.082 105 V CA 2.184 64.351 62.300 -0.221 0.000 1.101 105 V CB -0.149 31.547 31.823 -0.211 0.000 0.693 105 V HN 0.420 nan 8.190 nan 0.000 0.479 106 S N -1.228 114.410 115.700 -0.103 0.000 2.650 106 S HA 0.222 4.692 4.470 0.000 0.000 0.240 106 S C 1.379 175.971 174.600 -0.013 0.000 1.007 106 S CA 0.052 58.225 58.200 -0.045 0.000 0.984 106 S CB -0.529 62.665 63.200 -0.010 0.000 0.910 106 S HN 0.804 nan 8.310 nan 0.000 0.509 107 H N 2.518 121.472 119.070 -0.193 0.000 2.321 107 H HA -0.189 4.367 4.556 0.000 0.000 0.295 107 H C 2.160 177.385 175.328 -0.171 0.000 1.102 107 H CA 1.982 57.880 56.048 -0.250 0.000 1.266 107 H CB -0.121 29.484 29.762 -0.263 0.000 1.363 107 H HN 0.472 nan 8.280 nan 0.000 0.492 108 A N 1.132 123.864 122.820 -0.145 0.000 1.978 108 A HA -0.213 4.107 4.320 0.000 0.000 0.220 108 A C 2.206 179.631 177.584 -0.264 0.000 1.170 108 A CA 1.620 53.544 52.037 -0.190 0.000 0.636 108 A CB -0.371 18.580 19.000 -0.081 0.000 0.810 108 A HN 0.558 nan 8.150 nan 0.000 0.448 109 N N -1.002 117.542 118.700 -0.260 0.000 2.223 109 N HA -0.145 4.596 4.740 0.000 0.000 0.185 109 N C 1.393 176.553 175.510 -0.584 0.000 1.016 109 N CA 1.566 54.398 53.050 -0.362 0.000 0.863 109 N CB -0.578 37.690 38.487 -0.364 0.000 0.983 109 N HN 0.660 nan 8.380 nan 0.000 0.429 110 Y N 0.978 120.815 120.300 -0.771 0.000 2.153 110 Y HA -0.038 4.512 4.550 0.000 0.000 0.289 110 Y C 2.535 177.844 175.900 -0.986 0.000 1.127 110 Y CA 0.477 57.893 58.100 -1.140 0.000 1.131 110 Y CB -0.847 36.450 38.460 -1.939 0.000 0.995 110 Y HN -0.202 nan 8.280 nan 0.000 0.505 111 V N 0.782 120.302 119.914 -0.656 0.000 2.332 111 V HA -0.322 3.798 4.120 0.000 0.000 0.248 111 V C 1.902 177.906 176.094 -0.151 0.000 1.055 111 V CA 2.189 64.349 62.300 -0.233 0.000 1.038 111 V CB -0.573 31.148 31.823 -0.171 0.000 0.651 111 V HN 0.494 nan 8.190 nan 0.000 0.450 112 N N 0.222 118.794 118.700 -0.213 0.000 2.300 112 N HA -0.020 4.720 4.740 0.000 0.000 0.179 112 N C 1.854 177.265 175.510 -0.164 0.000 1.016 112 N CA 1.375 54.335 53.050 -0.149 0.000 0.876 112 N CB -0.303 38.102 38.487 -0.138 0.000 0.979 112 N HN 0.493 nan 8.380 nan 0.000 0.432 113 A N 0.832 123.480 122.820 -0.287 0.000 1.969 113 A HA -0.074 4.247 4.320 0.000 0.000 0.218 113 A C 2.064 179.545 177.584 -0.171 0.000 1.169 113 A CA 1.451 53.304 52.037 -0.306 0.000 0.635 113 A CB -0.429 18.160 19.000 -0.685 0.000 0.810 113 A HN 0.208 nan 8.150 nan 0.000 0.445 114 V N -3.550 116.296 119.914 -0.113 0.000 3.596 114 V HA 0.190 4.310 4.120 0.000 0.000 0.289 114 V C 1.523 177.655 176.094 0.063 0.000 1.336 114 V CA 0.839 63.163 62.300 0.039 0.000 1.137 114 V CB -0.443 31.493 31.823 0.189 0.000 0.966 114 V HN 0.390 nan 8.190 nan 0.000 0.428 115 K N 1.716 122.131 120.400 0.025 0.000 2.002 115 K HA -0.031 4.290 4.320 0.000 0.000 0.209 115 K C 1.213 177.833 176.600 0.033 0.000 1.048 115 K CA 1.936 58.241 56.287 0.031 0.000 0.930 115 K CB -0.097 32.407 32.500 0.007 0.000 0.714 115 K HN 0.794 nan 8.250 nan 0.000 0.438 116 T N -3.723 110.847 114.554 0.027 0.000 2.907 116 T HA 0.275 4.625 4.350 0.000 0.000 0.290 116 T C -2.454 172.266 174.700 0.033 0.000 1.066 116 T CA -2.008 60.108 62.100 0.028 0.000 1.012 116 T CB 1.814 70.694 68.868 0.019 0.000 1.184 116 T HN -0.267 nan 8.240 nan 0.000 0.522 117 P HA -0.019 nan 4.420 nan 0.000 0.216 117 P C 1.553 178.870 177.300 0.030 0.000 1.150 117 P CA 1.641 64.758 63.100 0.029 0.000 0.837 117 P CB -0.229 31.484 31.700 0.022 0.000 0.786 118 A N -0.140 122.694 122.820 0.025 0.000 1.897 118 A HA -0.151 4.170 4.320 0.000 0.000 0.215 118 A C 2.396 180.000 177.584 0.032 0.000 1.181 118 A CA 2.118 54.169 52.037 0.023 0.000 0.620 118 A CB -1.578 17.432 19.000 0.016 0.000 0.821 118 A HN 0.317 nan 8.150 nan 0.000 0.443 119 S N 0.022 115.741 115.700 0.031 0.000 2.368 119 S HA -0.188 4.282 4.470 0.000 0.000 0.225 119 S C 2.039 176.689 174.600 0.084 0.000 1.030 119 S CA 1.212 59.434 58.200 0.036 0.000 0.999 119 S CB -0.511 62.693 63.200 0.006 0.000 0.844 119 S HN 0.581 nan 8.310 nan 0.000 0.459 120 R N 1.450 122.002 120.500 0.087 0.000 2.081 120 R HA 0.033 4.374 4.340 0.000 0.000 0.235 120 R C 2.803 179.177 176.300 0.122 0.000 1.131 120 R CA 1.368 57.550 56.100 0.137 0.000 0.960 120 R CB -0.858 29.501 30.300 0.098 0.000 0.856 120 R HN 0.594 nan 8.270 nan 0.000 0.436 121 A N 1.418 124.278 122.820 0.066 0.000 1.902 121 A HA -0.211 4.110 4.320 0.000 0.000 0.217 121 A C 2.080 179.680 177.584 0.028 0.000 1.181 121 A CA 1.524 53.581 52.037 0.034 0.000 0.623 121 A CB -0.360 18.652 19.000 0.021 0.000 0.818 121 A HN 0.233 nan 8.150 nan 0.000 0.443 122 K N -1.684 118.745 120.400 0.049 0.000 2.097 122 K HA -0.138 4.182 4.320 0.000 0.000 0.205 122 K C 1.798 178.439 176.600 0.068 0.000 1.050 122 K CA 1.529 57.843 56.287 0.044 0.000 0.938 122 K CB -0.304 32.224 32.500 0.047 0.000 0.718 122 K HN 0.395 nan 8.250 nan 0.000 0.442 123 F N 1.343 121.272 119.950 -0.034 0.000 2.113 123 F HA -0.035 4.493 4.527 0.000 0.000 0.297 123 F C 1.994 177.779 175.800 -0.025 0.000 1.103 123 F CA 1.361 59.334 58.000 -0.045 0.000 1.248 123 F CB -0.768 38.195 39.000 -0.061 0.000 0.999 123 F HN 0.062 nan 8.300 nan 0.000 0.475 124 A N 0.075 122.747 122.820 -0.246 0.000 1.908 124 A HA -0.252 4.068 4.320 0.000 0.000 0.218 124 A C 2.138 179.570 177.584 -0.253 0.000 1.181 124 A CA 1.937 53.775 52.037 -0.331 0.000 0.627 124 A CB -0.958 17.970 19.000 -0.121 0.000 0.818 124 A HN 0.616 nan 8.150 nan 0.000 0.445 125 Q N 0.021 119.734 119.800 -0.145 0.000 2.124 125 Q HA -0.142 4.199 4.340 0.000 0.000 0.202 125 Q C 2.429 178.363 176.000 -0.109 0.000 0.977 125 Q CA 1.886 57.629 55.803 -0.099 0.000 0.850 125 Q CB -0.242 28.465 28.738 -0.052 0.000 0.901 125 Q HN 0.881 nan 8.270 nan 0.000 0.429 126 S N -0.708 114.910 115.700 -0.137 0.000 2.402 126 S HA -0.136 4.334 4.470 0.000 0.000 0.229 126 S C 2.084 176.612 174.600 -0.120 0.000 1.021 126 S CA 0.940 59.080 58.200 -0.099 0.000 0.974 126 S CB -0.579 62.586 63.200 -0.058 0.000 0.800 126 S HN 0.421 nan 8.310 nan 0.000 0.484 127 C N 1.206 120.359 119.300 -0.245 0.000 2.446 127 C HA 0.073 4.533 4.460 0.000 0.000 0.277 127 C C 2.777 177.789 174.990 0.037 0.000 1.275 127 C CA 0.586 59.544 59.018 -0.101 0.000 1.727 127 C CB -1.334 26.238 27.740 -0.280 0.000 2.010 127 C HN 0.538 nan 8.230 nan 0.000 0.486 128 V N 0.867 120.747 119.914 -0.056 0.000 2.379 128 V HA -0.166 3.955 4.120 0.000 0.000 0.245 128 V C 2.596 178.670 176.094 -0.033 0.000 1.044 128 V CA 1.652 63.921 62.300 -0.052 0.000 1.036 128 V CB -0.669 31.098 31.823 -0.094 0.000 0.664 128 V HN 0.487 nan 8.190 nan 0.000 0.453 129 R N -0.286 120.197 120.500 -0.028 0.000 2.073 129 R HA -0.113 4.227 4.340 0.000 0.000 0.234 129 R C 2.285 178.606 176.300 0.035 0.000 1.134 129 R CA 1.445 57.540 56.100 -0.009 0.000 0.952 129 R CB -0.433 29.864 30.300 -0.005 0.000 0.850 129 R HN 0.344 nan 8.270 nan 0.000 0.433 130 I N 1.199 121.796 120.570 0.045 0.000 2.163 130 I HA -0.312 3.859 4.170 0.000 0.000 0.243 130 I C 2.542 178.715 176.117 0.093 0.000 1.085 130 I CA 1.425 62.771 61.300 0.078 0.000 1.347 130 I CB -0.864 37.045 38.000 -0.151 0.000 1.044 130 I HN 0.287 nan 8.210 nan 0.000 0.408 131 M N 0.357 120.001 119.600 0.073 0.000 2.080 131 M HA -0.258 4.223 4.480 0.000 0.000 0.260 131 M C 2.187 178.583 176.300 0.161 0.000 1.068 131 M CA 1.880 57.336 55.300 0.260 0.000 1.109 131 M CB -0.133 32.656 32.600 0.316 0.000 1.342 131 M HN 0.036 nan 8.290 nan 0.000 0.405 132 K N 0.001 120.421 120.400 0.034 0.000 2.103 132 K HA -0.136 4.184 4.320 0.000 0.000 0.204 132 K C 1.662 178.237 176.600 -0.042 0.000 1.052 132 K CA 1.441 57.716 56.287 -0.019 0.000 0.945 132 K CB -0.734 31.732 32.500 -0.058 0.000 0.722 132 K HN 0.438 nan 8.250 nan 0.000 0.443 133 D N 0.091 120.465 120.400 -0.042 0.000 2.117 133 D HA -0.165 4.476 4.640 0.000 0.000 0.197 133 D C 1.326 177.388 176.300 -0.398 0.000 0.987 133 D CA 1.329 55.206 54.000 -0.206 0.000 0.829 133 D CB 0.027 40.706 40.800 -0.202 0.000 0.961 133 D HN 0.194 nan 8.370 nan 0.000 0.460 134 Y N -0.971 119.269 120.300 -0.100 0.000 2.482 134 Y HA 0.331 4.881 4.550 0.000 0.000 0.270 134 Y C 1.678 177.327 175.900 -0.419 0.000 1.152 134 Y CA 0.402 58.350 58.100 -0.253 0.000 1.292 134 Y CB 0.588 38.913 38.460 -0.226 0.000 1.070 134 Y HN 0.081 nan 8.280 nan 0.000 0.528 135 G N -0.021 108.682 108.800 -0.162 0.000 2.182 135 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 135 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 135 G C -0.217 174.619 174.900 -0.106 0.000 1.042 135 G CA -0.439 44.584 45.100 -0.129 0.000 0.775 135 G HN 0.145 nan 8.290 nan 0.000 0.501 136 F N 0.057 120.090 119.950 0.139 0.000 2.378 136 F HA 0.451 4.978 4.527 0.000 0.000 0.319 136 F C 1.379 177.332 175.800 0.255 0.000 1.155 136 F CA -0.471 57.660 58.000 0.218 0.000 1.157 136 F CB 0.712 39.948 39.000 0.393 0.000 1.252 136 F HN 0.020 nan 8.300 nan 0.000 0.550 137 D N 0.159 120.855 120.400 0.494 0.000 2.398 137 D HA 0.291 4.932 4.640 0.000 0.000 0.210 137 D C 0.612 177.162 176.300 0.417 0.000 1.094 137 D CA 0.428 54.681 54.000 0.421 0.000 0.839 137 D CB 0.814 41.760 40.800 0.244 0.000 0.963 137 D HN 0.620 nan 8.370 nan 0.000 0.506 138 G N -0.312 108.692 108.800 0.339 0.000 2.349 138 G HA2 0.374 4.334 3.960 0.000 0.000 0.294 138 G HA3 0.374 4.334 3.960 0.000 0.000 0.294 138 G C -1.834 173.000 174.900 -0.111 0.000 1.380 138 G CA -0.563 44.638 45.100 0.168 0.000 0.811 138 G HN -0.066 nan 8.290 nan 0.000 0.519 139 V N 0.386 120.157 119.914 -0.237 0.000 2.540 139 V HA 0.659 4.779 4.120 0.000 0.000 0.302 139 V C -1.064 174.830 176.094 -0.334 0.000 1.035 139 V CA -0.527 61.427 62.300 -0.576 0.000 0.873 139 V CB 1.845 33.409 31.823 -0.432 0.000 0.992 139 V HN 0.878 nan 8.190 nan 0.000 0.428 140 D N 3.652 123.828 120.400 -0.374 0.000 2.502 140 D HA 0.535 5.175 4.640 0.000 0.000 0.249 140 D C -1.025 175.269 176.300 -0.011 0.000 1.092 140 D CA -0.386 53.544 54.000 -0.118 0.000 0.839 140 D CB 1.258 42.013 40.800 -0.076 0.000 1.264 140 D HN 0.260 nan 8.370 nan 0.000 0.511 141 I N 3.395 124.026 120.570 0.101 0.000 2.339 141 I HA 0.241 4.411 4.170 0.000 0.000 0.290 141 I C -0.177 176.102 176.117 0.271 0.000 0.994 141 I CA -0.566 60.873 61.300 0.230 0.000 1.191 141 I CB 1.372 39.559 38.000 0.312 0.000 1.343 141 I HN 0.484 nan 8.210 nan 0.000 0.458 142 D N 6.880 127.440 120.400 0.267 0.000 2.863 142 D HA 0.053 4.693 4.640 0.000 0.000 0.323 142 D C -0.781 175.539 176.300 0.033 0.000 1.286 142 D CA -0.340 53.760 54.000 0.167 0.000 0.921 142 D CB 0.262 41.206 40.800 0.239 0.000 1.024 142 D HN 0.338 nan 8.370 nan 0.000 0.505 143 W N 2.337 123.532 121.300 -0.175 0.000 2.358 143 W HA 0.353 5.013 4.660 0.000 0.000 0.307 143 W C -0.671 175.477 176.519 -0.617 0.000 1.203 143 W CA -0.890 56.204 57.345 -0.419 0.000 1.279 143 W CB 0.298 29.582 29.460 -0.293 0.000 1.264 143 W HN 0.165 nan 8.180 nan 0.000 0.474 144 E N 6.601 126.550 120.200 -0.419 0.000 2.400 144 E HA 0.224 4.574 4.350 0.000 0.000 0.232 144 E C -1.492 174.726 176.600 -0.637 0.000 0.988 144 E CA -0.303 55.351 56.400 -1.244 0.000 0.823 144 E CB 0.696 29.728 29.700 -1.113 0.000 1.246 144 E HN 0.251 nan 8.360 nan 0.000 0.441 145 Y N 0.437 120.623 120.300 -0.190 0.000 2.581 145 Y HA 0.299 4.849 4.550 0.000 0.000 0.337 145 Y C -2.416 173.013 175.900 -0.785 0.000 1.108 145 Y CA -2.901 54.923 58.100 -0.461 0.000 1.033 145 Y CB 1.277 39.619 38.460 -0.197 0.000 1.318 145 Y HN 0.231 nan 8.280 nan 0.000 0.459 146 P HA 0.020 nan 4.420 nan 0.000 0.268 146 P C -0.684 176.347 177.300 -0.447 0.000 1.204 146 P CA -0.013 62.206 63.100 -1.468 0.000 0.768 146 P CB 1.024 31.477 31.700 -2.078 0.000 0.842 147 Q N 1.546 121.244 119.800 -0.170 0.000 2.260 147 Q HA 0.270 4.610 4.340 0.000 0.000 0.238 147 Q C 1.662 177.644 176.000 -0.031 0.000 0.948 147 Q CA -0.280 55.510 55.803 -0.022 0.000 0.895 147 Q CB 1.291 30.063 28.738 0.056 0.000 1.218 147 Q HN 0.514 nan 8.270 nan 0.000 0.470 148 A N 2.030 124.849 122.820 -0.002 0.000 1.909 148 A HA -0.324 3.997 4.320 0.000 0.000 0.221 148 A C 1.826 179.417 177.584 0.012 0.000 1.223 148 A CA 2.885 54.924 52.037 0.003 0.000 0.658 148 A CB -0.953 18.046 19.000 -0.002 0.000 0.831 148 A HN 0.807 nan 8.150 nan 0.000 0.462 149 A N -1.021 121.812 122.820 0.022 0.000 2.121 149 A HA -0.049 4.271 4.320 0.000 0.000 0.218 149 A C 1.745 179.356 177.584 0.045 0.000 1.154 149 A CA 1.541 53.598 52.037 0.034 0.000 0.679 149 A CB -0.396 18.628 19.000 0.040 0.000 0.795 149 A HN 0.703 nan 8.150 nan 0.000 0.458 150 E N -0.605 119.615 120.200 0.034 0.000 2.447 150 E HA 0.050 4.400 4.350 0.000 0.000 0.195 150 E C 1.562 178.181 176.600 0.033 0.000 1.028 150 E CA 0.347 56.782 56.400 0.058 0.000 0.876 150 E CB 0.115 29.863 29.700 0.080 0.000 0.885 150 E HN 0.370 nan 8.360 nan 0.000 0.500 151 V N 1.944 121.859 119.914 0.002 0.000 2.332 151 V HA -0.279 3.841 4.120 0.000 0.000 0.248 151 V C 1.527 177.699 176.094 0.130 0.000 1.055 151 V CA 2.000 64.335 62.300 0.058 0.000 1.038 151 V CB -0.386 31.474 31.823 0.061 0.000 0.651 151 V HN 0.231 nan 8.190 nan 0.000 0.450 152 D N 0.631 121.086 120.400 0.092 0.000 2.178 152 D HA -0.074 4.566 4.640 0.000 0.000 0.202 152 D C 2.209 178.568 176.300 0.098 0.000 0.974 152 D CA 1.511 55.559 54.000 0.081 0.000 0.841 152 D CB -0.536 40.299 40.800 0.058 0.000 0.953 152 D HN 0.471 nan 8.370 nan 0.000 0.478 153 G N 0.189 109.065 108.800 0.127 0.000 2.404 153 G HA2 -0.268 3.692 3.960 0.000 0.000 0.215 153 G HA3 -0.268 3.692 3.960 0.000 0.000 0.215 153 G C 1.482 176.503 174.900 0.202 0.000 1.174 153 G CA 0.299 45.486 45.100 0.146 0.000 0.780 153 G HN 0.223 nan 8.290 nan 0.000 0.537 154 F N 1.688 121.683 119.950 0.076 0.000 2.065 154 F HA -0.117 4.410 4.527 0.000 0.000 0.298 154 F C 2.488 178.317 175.800 0.048 0.000 1.112 154 F CA 1.395 59.443 58.000 0.081 0.000 1.212 154 F CB -0.346 38.609 39.000 -0.075 0.000 0.975 154 F HN 0.117 nan 8.300 nan 0.000 0.476 155 I N 0.170 120.739 120.570 -0.001 0.000 2.163 155 I HA -0.335 3.835 4.170 0.000 0.000 0.243 155 I C 2.692 178.757 176.117 -0.085 0.000 1.085 155 I CA 1.372 62.603 61.300 -0.114 0.000 1.347 155 I CB -1.029 36.966 38.000 -0.008 0.000 1.044 155 I HN 0.251 nan 8.210 nan 0.000 0.408 156 A N 0.647 123.461 122.820 -0.009 0.000 1.933 156 A HA -0.147 4.174 4.320 0.000 0.000 0.218 156 A C 2.528 180.115 177.584 0.004 0.000 1.175 156 A CA 1.800 53.840 52.037 0.004 0.000 0.628 156 A CB -0.766 18.253 19.000 0.032 0.000 0.814 156 A HN 0.449 nan 8.150 nan 0.000 0.444 157 A N -0.218 122.616 122.820 0.023 0.000 1.902 157 A HA -0.024 4.296 4.320 0.000 0.000 0.217 157 A C 2.144 179.726 177.584 -0.004 0.000 1.181 157 A CA 1.458 53.538 52.037 0.071 0.000 0.623 157 A CB -0.571 18.536 19.000 0.179 0.000 0.818 157 A HN 0.471 nan 8.150 nan 0.000 0.443 158 L N -0.944 120.196 121.223 -0.138 0.000 2.093 158 L HA -0.240 4.100 4.340 0.000 0.000 0.208 158 L C 2.850 179.659 176.870 -0.101 0.000 1.085 158 L CA 1.477 56.214 54.840 -0.172 0.000 0.755 158 L CB -0.540 41.321 42.059 -0.330 0.000 0.904 158 L HN 0.477 nan 8.230 nan 0.000 0.435 159 Q N -0.467 119.284 119.800 -0.081 0.000 2.119 159 Q HA -0.244 4.096 4.340 0.000 0.000 0.201 159 Q C 2.091 178.071 176.000 -0.033 0.000 0.972 159 Q CA 1.439 57.212 55.803 -0.050 0.000 0.847 159 Q CB -0.030 28.687 28.738 -0.035 0.000 0.903 159 Q HN 0.305 nan 8.270 nan 0.000 0.433 160 E N 1.116 121.303 120.200 -0.023 0.000 2.072 160 E HA -0.135 4.215 4.350 0.000 0.000 0.191 160 E C 1.640 178.221 176.600 -0.032 0.000 0.985 160 E CA 1.025 57.416 56.400 -0.015 0.000 0.801 160 E CB -0.144 29.559 29.700 0.005 0.000 0.750 160 E HN 0.331 nan 8.360 nan 0.000 0.452 161 I N 0.294 120.837 120.570 -0.045 0.000 2.226 161 I HA -0.272 3.898 4.170 0.000 0.000 0.245 161 I C 2.496 178.584 176.117 -0.049 0.000 1.100 161 I CA 1.228 62.486 61.300 -0.069 0.000 1.374 161 I CB -0.289 37.657 38.000 -0.089 0.000 1.057 161 I HN 0.095 nan 8.210 nan 0.000 0.413 162 R N 1.174 121.649 120.500 -0.041 0.000 2.083 162 R HA -0.161 4.180 4.340 0.000 0.000 0.237 162 R C 2.113 178.406 176.300 -0.012 0.000 1.137 162 R CA 2.447 58.531 56.100 -0.025 0.000 0.951 162 R CB -1.282 28.999 30.300 -0.032 0.000 0.851 162 R HN 0.209 nan 8.270 nan 0.000 0.434 163 T N 1.332 115.877 114.554 -0.015 0.000 2.746 163 T HA -0.072 4.279 4.350 0.000 0.000 0.267 163 T C 1.725 176.423 174.700 -0.004 0.000 1.039 163 T CA 1.661 63.756 62.100 -0.008 0.000 1.142 163 T CB -0.189 68.674 68.868 -0.009 0.000 0.866 163 T HN 0.163 nan 8.240 nan 0.000 0.444 164 L N 0.224 121.437 121.223 -0.016 0.000 2.093 164 L HA 0.018 4.359 4.340 0.000 0.000 0.208 164 L C 2.457 179.320 176.870 -0.013 0.000 1.085 164 L CA 0.899 55.726 54.840 -0.022 0.000 0.755 164 L CB -0.564 41.468 42.059 -0.045 0.000 0.904 164 L HN 0.258 nan 8.230 nan 0.000 0.435 165 L N -0.359 120.861 121.223 -0.004 0.000 2.027 165 L HA -0.193 4.147 4.340 0.000 0.000 0.206 165 L C 2.340 179.277 176.870 0.113 0.000 1.074 165 L CA 1.099 55.961 54.840 0.037 0.000 0.745 165 L CB -0.595 41.497 42.059 0.054 0.000 0.898 165 L HN 0.315 nan 8.230 nan 0.000 0.433 166 N N -0.094 118.649 118.700 0.071 0.000 2.104 166 N HA -0.254 4.487 4.740 0.000 0.000 0.190 166 N C 1.750 177.303 175.510 0.072 0.000 1.024 166 N CA 1.230 54.322 53.050 0.070 0.000 0.853 166 N CB -0.328 38.178 38.487 0.033 0.000 1.008 166 N HN 0.376 nan 8.380 nan 0.000 0.424 167 Q N 0.442 120.272 119.800 0.049 0.000 2.061 167 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 167 Q C 1.888 177.927 176.000 0.066 0.000 0.984 167 Q CA 1.647 57.475 55.803 0.041 0.000 0.846 167 Q CB -0.089 28.661 28.738 0.019 0.000 0.902 167 Q HN 0.224 nan 8.270 nan 0.000 0.421 168 Q N 0.012 119.859 119.800 0.079 0.000 2.124 168 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 168 Q C 1.884 178.064 176.000 0.299 0.000 0.977 168 Q CA 2.315 58.186 55.803 0.113 0.000 0.850 168 Q CB -0.465 28.250 28.738 -0.037 0.000 0.901 168 Q HN 0.430 nan 8.270 nan 0.000 0.429 169 T N 0.496 115.263 114.554 0.355 0.000 2.684 169 T HA -0.123 4.227 4.350 0.000 0.000 0.267 169 T C 1.687 176.444 174.700 0.095 0.000 1.036 169 T CA 1.502 63.733 62.100 0.219 0.000 1.148 169 T CB -0.243 68.679 68.868 0.091 0.000 0.863 169 T HN 0.267 nan 8.240 nan 0.000 0.436 170 I N 0.844 121.460 120.570 0.078 0.000 2.163 170 I HA -0.179 3.991 4.170 0.000 0.000 0.240 170 I C 2.744 178.889 176.117 0.047 0.000 1.081 170 I CA 1.178 62.504 61.300 0.042 0.000 1.353 170 I CB -0.784 37.235 38.000 0.032 0.000 1.054 170 I HN 0.240 nan 8.210 nan 0.000 0.407 171 T N 0.307 114.898 114.554 0.062 0.000 2.699 171 T HA -0.212 4.138 4.350 0.000 0.000 0.268 171 T C 1.251 175.988 174.700 0.061 0.000 1.036 171 T CA 1.742 63.875 62.100 0.053 0.000 1.147 171 T CB -0.297 68.603 68.868 0.053 0.000 0.862 171 T HN 0.293 nan 8.240 nan 0.000 0.446 172 D N 0.049 120.511 120.400 0.103 0.000 2.340 172 D HA 0.237 4.877 4.640 0.000 0.000 0.220 172 D C 1.437 177.760 176.300 0.040 0.000 1.039 172 D CA 0.512 54.571 54.000 0.097 0.000 0.866 172 D CB -0.377 40.546 40.800 0.205 0.000 0.913 172 D HN 0.477 nan 8.370 nan 0.000 0.523 173 G N 1.656 110.468 108.800 0.020 0.000 2.249 173 G HA2 -0.333 3.628 3.960 0.000 0.000 0.273 173 G HA3 -0.333 3.628 3.960 0.000 0.000 0.273 173 G C 0.871 175.745 174.900 -0.043 0.000 1.036 173 G CA -0.182 44.913 45.100 -0.009 0.000 0.824 173 G HN 0.203 nan 8.290 nan 0.000 0.504 174 R N -0.636 119.816 120.500 -0.081 0.000 2.449 174 R HA 0.155 4.496 4.340 0.000 0.000 0.262 174 R C 2.067 178.271 176.300 -0.161 0.000 1.006 174 R CA 0.234 56.226 56.100 -0.181 0.000 1.104 174 R CB 0.099 30.141 30.300 -0.429 0.000 1.206 174 R HN 0.571 nan 8.270 nan 0.000 0.538 175 Q N 0.335 120.081 119.800 -0.090 0.000 2.197 175 Q HA -0.125 4.215 4.340 0.000 0.000 0.207 175 Q C 1.927 177.886 176.000 -0.069 0.000 0.984 175 Q CA 2.164 57.927 55.803 -0.067 0.000 0.869 175 Q CB -0.198 28.516 28.738 -0.039 0.000 0.906 175 Q HN 0.335 nan 8.270 nan 0.000 0.426 176 A N -0.803 121.975 122.820 -0.071 0.000 2.119 176 A HA 0.062 4.383 4.320 0.000 0.000 0.217 176 A C 0.771 178.312 177.584 -0.072 0.000 1.153 176 A CA 0.584 52.586 52.037 -0.059 0.000 0.692 176 A CB 0.280 19.250 19.000 -0.049 0.000 0.799 176 A HN 0.276 nan 8.150 nan 0.000 0.458 177 L N -0.042 121.113 121.223 -0.112 0.000 2.472 177 L HA 0.381 4.722 4.340 0.000 0.000 0.256 177 L C -2.955 173.789 176.870 -0.209 0.000 1.560 177 L CA -1.860 52.905 54.840 -0.126 0.000 0.805 177 L CB 1.369 43.357 42.059 -0.119 0.000 1.017 177 L HN -0.148 nan 8.230 nan 0.000 0.519 178 P HA 0.003 nan 4.420 nan 0.000 0.265 178 P C -0.979 176.234 177.300 -0.145 0.000 1.187 178 P CA 0.367 63.361 63.100 -0.176 0.000 0.766 178 P CB 0.112 31.774 31.700 -0.064 0.000 0.820 179 Y N 1.218 121.535 120.300 0.028 0.000 2.610 179 Y HA 0.098 4.648 4.550 0.001 0.000 0.332 179 Y C 1.434 177.354 175.900 0.032 0.000 1.201 179 Y CA 0.819 58.944 58.100 0.042 0.000 1.465 179 Y CB 0.057 38.544 38.460 0.045 0.000 1.283 179 Y HN 0.345 nan 8.280 nan 0.000 0.563 180 Q N 1.748 121.672 119.800 0.206 0.000 2.359 180 Q HA 0.684 5.024 4.340 0.000 0.000 0.275 180 Q C -1.654 174.387 176.000 0.069 0.000 1.082 180 Q CA -1.388 54.487 55.803 0.120 0.000 0.849 180 Q CB 2.652 31.483 28.738 0.155 0.000 1.377 180 Q HN 0.531 nan 8.270 nan 0.000 0.452 181 L N 0.729 121.967 121.223 0.024 0.000 2.409 181 L HA 0.603 4.944 4.340 0.000 0.000 0.272 181 L C -1.125 175.742 176.870 -0.005 0.000 0.980 181 L CA 0.083 54.914 54.840 -0.015 0.000 0.826 181 L CB 2.107 44.145 42.059 -0.035 0.000 1.268 181 L HN 0.821 nan 8.230 nan 0.000 0.407 182 T N 2.746 117.301 114.554 0.003 0.000 2.865 182 T HA 0.835 5.185 4.350 0.000 0.000 0.294 182 T C -0.408 174.326 174.700 0.057 0.000 1.119 182 T CA -0.609 61.517 62.100 0.044 0.000 1.007 182 T CB 1.631 70.540 68.868 0.069 0.000 1.225 182 T HN 0.867 nan 8.240 nan 0.000 0.515 183 I N -1.882 118.749 120.570 0.102 0.000 2.994 183 I HA 0.879 5.050 4.170 0.000 0.000 0.306 183 I C -0.818 175.403 176.117 0.174 0.000 1.195 183 I CA -1.834 59.557 61.300 0.152 0.000 1.001 183 I CB 1.880 39.998 38.000 0.196 0.000 1.244 183 I HN 0.948 nan 8.210 nan 0.000 0.437 184 A N 2.929 125.873 122.820 0.205 0.000 2.289 184 A HA 0.788 5.109 4.320 0.000 0.000 0.298 184 A C 0.159 177.864 177.584 0.202 0.000 1.208 184 A CA -0.039 52.125 52.037 0.212 0.000 0.845 184 A CB 0.317 19.456 19.000 0.233 0.000 1.125 184 A HN 1.102 nan 8.150 nan 0.000 0.517 185 G N 0.674 109.607 108.800 0.222 0.000 2.454 185 G HA2 0.636 4.596 3.960 0.000 0.000 0.329 185 G HA3 0.636 4.596 3.960 0.000 0.000 0.329 185 G C 0.210 175.341 174.900 0.385 0.000 1.177 185 G CA -0.084 45.216 45.100 0.334 0.000 0.951 185 G HN 1.431 nan 8.290 nan 0.000 0.485 186 A N -0.361 122.781 122.820 0.536 0.000 2.565 186 A HA 0.471 4.792 4.320 0.000 0.000 0.237 186 A C 1.399 179.099 177.584 0.193 0.000 1.053 186 A CA 0.741 52.943 52.037 0.275 0.000 0.755 186 A CB 0.319 19.273 19.000 -0.075 0.000 0.980 186 A HN 1.516 nan 8.150 nan 0.000 0.506 187 G N 1.348 110.207 108.800 0.098 0.000 3.324 187 G HA2 0.476 4.436 3.960 0.000 0.000 0.251 187 G HA3 0.476 4.436 3.960 0.000 0.000 0.251 187 G C 0.426 175.342 174.900 0.027 0.000 1.072 187 G CA 0.618 45.739 45.100 0.035 0.000 0.787 187 G HN 1.273 nan 8.290 nan 0.000 0.537 188 G N -1.405 107.411 108.800 0.025 0.000 2.620 188 G HA2 0.539 4.500 3.960 0.000 0.000 0.301 188 G HA3 0.539 4.500 3.960 0.000 0.000 0.301 188 G C 0.755 175.579 174.900 -0.127 0.000 1.347 188 G CA 0.312 45.402 45.100 -0.017 0.000 0.971 188 G HN 0.298 nan 8.290 nan 0.000 0.488 189 A N 0.922 123.606 122.820 -0.227 0.000 1.940 189 A HA 0.034 4.354 4.320 0.000 0.000 0.219 189 A C 1.935 179.223 177.584 -0.494 0.000 1.176 189 A CA 1.674 53.442 52.037 -0.449 0.000 0.631 189 A CB -0.567 18.109 19.000 -0.540 0.000 0.814 189 A HN 0.601 nan 8.150 nan 0.000 0.446 190 F N -1.199 118.579 119.950 -0.287 0.000 2.069 190 F HA -0.136 4.391 4.527 0.001 0.000 0.298 190 F C 2.062 177.575 175.800 -0.478 0.000 1.113 190 F CA 1.591 59.349 58.000 -0.403 0.000 1.214 190 F CB -0.910 37.775 39.000 -0.524 0.000 0.978 190 F HN 0.225 nan 8.300 nan 0.000 0.474 191 F N -0.833 119.015 119.950 -0.170 0.000 2.234 191 F HA -0.048 4.480 4.527 0.000 0.000 0.296 191 F C 2.182 177.630 175.800 -0.587 0.000 1.089 191 F CA 0.407 58.133 58.000 -0.457 0.000 1.343 191 F CB -1.148 37.305 39.000 -0.912 0.000 1.040 191 F HN -0.112 nan 8.300 nan 0.000 0.498 192 L N 0.458 121.449 121.223 -0.388 0.000 2.127 192 L HA -0.196 4.144 4.340 0.000 0.000 0.211 192 L C 2.520 178.990 176.870 -0.667 0.000 1.089 192 L CA 1.944 56.411 54.840 -0.620 0.000 0.757 192 L CB -1.112 40.678 42.059 -0.448 0.000 0.899 192 L HN 0.197 nan 8.230 nan 0.000 0.434 193 S N -1.083 114.327 115.700 -0.483 0.000 2.442 193 S HA -0.214 4.256 4.470 0.000 0.000 0.236 193 S C 2.037 176.465 174.600 -0.286 0.000 1.007 193 S CA 0.890 58.849 58.200 -0.401 0.000 0.965 193 S CB -0.629 62.360 63.200 -0.353 0.000 0.773 193 S HN 0.564 nan 8.310 nan 0.000 0.504 194 R N 0.461 120.801 120.500 -0.268 0.000 2.081 194 R HA -0.083 4.257 4.340 0.000 0.000 0.235 194 R C 1.694 177.961 176.300 -0.056 0.000 1.131 194 R CA 1.874 57.904 56.100 -0.116 0.000 0.960 194 R CB -0.402 29.895 30.300 -0.005 0.000 0.856 194 R HN 0.895 nan 8.270 nan 0.000 0.436 195 Y N -4.761 115.497 120.300 -0.070 0.000 2.626 195 Y HA 0.241 4.791 4.550 0.000 0.000 0.248 195 Y C 1.342 177.229 175.900 -0.021 0.000 1.147 195 Y CA -1.295 56.773 58.100 -0.053 0.000 1.219 195 Y CB -0.665 37.753 38.460 -0.069 0.000 1.279 195 Y HN -0.118 nan 8.280 nan 0.000 0.541 196 Y N 2.767 122.823 120.300 -0.407 0.000 2.102 196 Y HA -0.329 4.222 4.550 0.000 0.000 0.280 196 Y C 2.697 178.508 175.900 -0.148 0.000 1.178 196 Y CA 2.487 60.390 58.100 -0.328 0.000 1.146 196 Y CB -0.552 37.654 38.460 -0.425 0.000 0.968 196 Y HN 0.369 nan 8.280 nan 0.000 0.504 197 S N -0.635 114.962 115.700 -0.172 0.000 2.419 197 S HA -0.186 4.284 4.470 0.000 0.000 0.235 197 S C 1.375 175.889 174.600 -0.144 0.000 1.019 197 S CA 1.509 59.581 58.200 -0.213 0.000 0.982 197 S CB -0.417 62.696 63.200 -0.144 0.000 0.789 197 S HN 0.568 nan 8.310 nan 0.000 0.490 198 K N 0.195 120.562 120.400 -0.055 0.000 2.593 198 K HA 0.365 4.685 4.320 0.000 0.000 0.208 198 K C 0.719 177.340 176.600 0.034 0.000 1.051 198 K CA -0.291 55.998 56.287 0.003 0.000 1.111 198 K CB 0.284 32.813 32.500 0.049 0.000 0.849 198 K HN 0.110 nan 8.250 nan 0.000 0.479 199 L N 1.620 122.832 121.223 -0.018 0.000 2.042 199 L HA -0.205 4.136 4.340 0.000 0.000 0.210 199 L C 2.208 179.106 176.870 0.047 0.000 1.076 199 L CA 1.896 56.763 54.840 0.045 0.000 0.749 199 L CB -0.578 41.433 42.059 -0.081 0.000 0.893 199 L HN 0.300 nan 8.230 nan 0.000 0.432 200 A N -1.449 121.376 122.820 0.008 0.000 1.908 200 A HA -0.281 4.040 4.320 0.000 0.000 0.218 200 A C 2.176 179.774 177.584 0.023 0.000 1.181 200 A CA 1.897 53.947 52.037 0.022 0.000 0.627 200 A CB -0.538 18.471 19.000 0.014 0.000 0.818 200 A HN 0.635 nan 8.150 nan 0.000 0.445 201 Q N -0.727 119.084 119.800 0.020 0.000 2.119 201 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 201 Q C 2.025 178.025 176.000 0.001 0.000 0.972 201 Q CA 1.366 57.176 55.803 0.011 0.000 0.847 201 Q CB -0.276 28.472 28.738 0.016 0.000 0.903 201 Q HN 0.752 nan 8.270 nan 0.000 0.433 202 I N 0.390 120.975 120.570 0.024 0.000 2.252 202 I HA -0.214 3.956 4.170 0.000 0.000 0.245 202 I C 2.344 178.458 176.117 -0.005 0.000 1.102 202 I CA 1.009 62.310 61.300 0.002 0.000 1.385 202 I CB -0.304 37.745 38.000 0.083 0.000 1.064 202 I HN 0.143 nan 8.210 nan 0.000 0.414 203 V N -1.096 118.841 119.914 0.038 0.000 2.871 203 V HA -0.016 4.104 4.120 0.000 0.000 0.256 203 V C 2.559 178.654 176.094 0.001 0.000 1.082 203 V CA 1.177 63.500 62.300 0.038 0.000 1.105 203 V CB -1.062 30.807 31.823 0.078 0.000 0.713 203 V HN 0.290 nan 8.190 nan 0.000 0.473 204 A N 2.196 125.012 122.820 -0.006 0.000 1.884 204 A HA -0.109 4.212 4.320 0.000 0.000 0.219 204 A C 0.947 178.511 177.584 -0.033 0.000 1.197 204 A CA 2.347 54.374 52.037 -0.017 0.000 0.637 204 A CB -2.084 16.908 19.000 -0.013 0.000 0.827 204 A HN 0.696 nan 8.150 nan 0.000 0.450 205 P HA 0.157 nan 4.420 nan 0.000 0.245 205 P C -0.056 177.208 177.300 -0.059 0.000 1.212 205 P CA 0.365 63.432 63.100 -0.053 0.000 0.774 205 P CB -0.097 31.563 31.700 -0.067 0.000 0.999 206 L N -0.092 121.097 121.223 -0.058 0.000 2.360 206 L HA 0.319 4.659 4.340 0.000 0.000 0.271 206 L C 1.386 178.186 176.870 -0.117 0.000 1.057 206 L CA -0.657 54.145 54.840 -0.063 0.000 0.803 206 L CB 0.879 42.922 42.059 -0.027 0.000 1.207 206 L HN -0.269 nan 8.230 nan 0.000 0.445 207 D N 0.215 120.513 120.400 -0.169 0.000 2.183 207 D HA 0.017 4.657 4.640 0.000 0.000 0.205 207 D C -0.541 175.352 176.300 -0.678 0.000 0.962 207 D CA 1.620 55.373 54.000 -0.410 0.000 0.849 207 D CB 0.452 41.032 40.800 -0.366 0.000 0.978 207 D HN 0.300 nan 8.370 nan 0.000 0.488 208 Y N -0.753 119.534 120.300 -0.023 0.000 2.581 208 Y HA 0.413 4.963 4.550 0.000 0.000 0.337 208 Y C -0.692 175.204 175.900 -0.007 0.000 1.108 208 Y CA -0.975 57.109 58.100 -0.028 0.000 1.033 208 Y CB 2.025 40.439 38.460 -0.075 0.000 1.318 208 Y HN -0.292 nan 8.280 nan 0.000 0.459 209 I N 3.126 123.809 120.570 0.188 0.000 2.382 209 I HA 0.470 4.640 4.170 0.000 0.000 0.286 209 I C -1.311 174.870 176.117 0.107 0.000 1.002 209 I CA -0.614 60.768 61.300 0.137 0.000 1.135 209 I CB 0.561 38.642 38.000 0.133 0.000 1.288 209 I HN 0.580 nan 8.210 nan 0.000 0.448 210 N N 8.847 127.613 118.700 0.110 0.000 2.462 210 N HA 0.331 5.071 4.740 0.000 0.000 0.242 210 N C -0.745 174.819 175.510 0.089 0.000 1.010 210 N CA -0.270 52.833 53.050 0.088 0.000 0.939 210 N CB 1.498 40.053 38.487 0.113 0.000 1.127 210 N HN 0.576 nan 8.380 nan 0.000 0.509 211 L N 2.066 123.305 121.223 0.026 0.000 2.410 211 L HA 0.225 4.565 4.340 0.000 0.000 0.273 211 L C 1.142 177.969 176.870 -0.072 0.000 1.144 211 L CA 0.070 54.902 54.840 -0.014 0.000 0.863 211 L CB 0.293 42.300 42.059 -0.087 0.000 1.140 211 L HN 0.348 nan 8.230 nan 0.000 0.463 212 M N 3.391 122.906 119.600 -0.141 0.000 3.596 212 M HA 0.043 4.524 4.480 0.000 0.000 0.219 212 M C 0.401 176.273 176.300 -0.714 0.000 1.471 212 M CA -0.124 54.829 55.300 -0.577 0.000 1.644 212 M CB -0.504 31.891 32.600 -0.342 0.000 1.083 212 M HN 0.562 nan 8.290 nan 0.000 0.579 213 T N -0.055 114.209 114.554 -0.483 0.000 4.508 213 T HA 0.257 4.608 4.350 0.000 0.000 0.232 213 T C -0.541 174.117 174.700 -0.070 0.000 1.027 213 T CA -0.212 61.765 62.100 -0.205 0.000 0.999 213 T CB -1.140 67.697 68.868 -0.051 0.000 1.402 213 T HN 0.501 nan 8.240 nan 0.000 1.003 214 Y N -2.884 117.505 120.300 0.149 0.000 2.853 214 Y HA 0.549 5.100 4.550 0.000 0.000 0.326 214 Y C -0.229 175.794 175.900 0.205 0.000 1.384 214 Y CA -1.984 56.216 58.100 0.167 0.000 1.077 214 Y CB -0.052 38.523 38.460 0.192 0.000 1.395 214 Y HN 0.108 nan 8.280 nan 0.000 0.451 215 D N 0.027 120.744 120.400 0.528 0.000 2.911 215 D HA -0.167 4.473 4.640 0.000 0.000 0.227 215 D C 0.473 177.015 176.300 0.402 0.000 1.164 215 D CA 1.165 55.461 54.000 0.494 0.000 0.782 215 D CB -0.986 40.077 40.800 0.438 0.000 1.094 215 D HN 0.717 nan 8.370 nan 0.000 0.425 216 L N -1.491 119.897 121.223 0.276 0.000 2.599 216 L HA 0.303 4.643 4.340 0.000 0.000 0.230 216 L C 1.172 178.139 176.870 0.162 0.000 1.141 216 L CA 0.684 55.621 54.840 0.163 0.000 0.877 216 L CB -0.056 42.047 42.059 0.074 0.000 1.009 216 L HN 0.198 nan 8.230 nan 0.000 0.447 217 A N -0.733 122.219 122.820 0.220 0.000 2.594 217 A HA 0.866 5.187 4.320 0.000 0.000 0.291 217 A C -0.428 177.092 177.584 -0.108 0.000 1.105 217 A CA 0.041 52.156 52.037 0.129 0.000 0.694 217 A CB 1.773 20.894 19.000 0.200 0.000 1.291 217 A HN 0.083 nan 8.150 nan 0.000 0.410 218 G N -0.826 107.689 108.800 -0.474 0.000 2.328 218 G HA2 0.518 4.478 3.960 0.000 0.000 0.295 218 G HA3 0.518 4.478 3.960 0.000 0.000 0.295 218 G C -2.740 171.521 174.900 -1.066 0.000 1.413 218 G CA 0.132 44.467 45.100 -1.274 0.000 0.817 218 G HN 0.476 nan 8.290 nan 0.000 0.546 219 P HA -0.064 nan 4.420 nan 0.000 0.222 219 P C 1.404 178.715 177.300 0.018 0.000 1.147 219 P CA 1.610 64.506 63.100 -0.340 0.000 0.790 219 P CB -0.089 31.477 31.700 -0.224 0.000 0.780 220 W N 0.048 121.443 121.300 0.157 0.000 2.825 220 W HA 0.176 4.837 4.660 0.000 0.000 0.243 220 W C 0.293 176.912 176.519 0.167 0.000 1.293 220 W CA -0.121 57.306 57.345 0.136 0.000 1.403 220 W CB -1.064 28.435 29.460 0.064 0.000 1.134 220 W HN -0.208 nan 8.180 nan 0.000 0.666 221 E N 0.883 121.037 120.200 -0.076 0.000 2.242 221 E HA 0.239 4.589 4.350 0.000 0.000 0.275 221 E C 1.356 178.086 176.600 0.217 0.000 1.002 221 E CA 0.275 56.733 56.400 0.096 0.000 0.841 221 E CB 1.476 31.207 29.700 0.052 0.000 1.109 221 E HN 0.124 nan 8.360 nan 0.000 0.394 222 K N 1.467 121.943 120.400 0.126 0.000 2.211 222 K HA 0.016 4.336 4.320 0.000 0.000 0.203 222 K C 0.942 177.582 176.600 0.067 0.000 1.050 222 K CA 1.146 57.465 56.287 0.054 0.000 0.945 222 K CB -0.195 32.296 32.500 -0.016 0.000 0.732 222 K HN 0.260 nan 8.250 nan 0.000 0.451 223 V N 1.785 121.729 119.914 0.049 0.000 2.604 223 V HA 0.348 4.469 4.120 0.000 0.000 0.305 223 V C 0.350 176.340 176.094 -0.175 0.000 1.043 223 V CA -0.721 61.558 62.300 -0.033 0.000 0.888 223 V CB 1.443 33.214 31.823 -0.087 0.000 0.995 223 V HN 0.502 nan 8.190 nan 0.000 0.429 224 T N 1.356 115.636 114.554 -0.455 0.000 2.932 224 T HA 0.418 4.768 4.350 0.000 0.000 0.312 224 T C -0.204 174.124 174.700 -0.620 0.000 1.071 224 T CA -0.096 61.374 62.100 -1.050 0.000 1.128 224 T CB 0.819 68.778 68.868 -1.516 0.000 0.984 224 T HN 0.818 nan 8.240 nan 0.000 0.549 225 N N -0.812 117.603 118.700 -0.475 0.000 3.046 225 N HA 0.169 4.909 4.740 0.000 0.000 0.243 225 N C -1.707 173.820 175.510 0.028 0.000 1.452 225 N CA -0.726 52.271 53.050 -0.088 0.000 0.882 225 N CB 1.061 39.617 38.487 0.115 0.000 1.425 225 N HN 0.729 nan 8.380 nan 0.000 0.517 226 H N 1.088 120.277 119.070 0.197 0.000 2.683 226 H HA 0.092 4.648 4.556 0.001 0.000 0.339 226 H C 0.362 175.785 175.328 0.158 0.000 1.081 226 H CA 0.239 56.392 56.048 0.175 0.000 1.432 226 H CB 1.327 31.132 29.762 0.072 0.000 1.462 226 H HN 0.593 nan 8.280 nan 0.000 0.557 227 Q N 1.702 121.652 119.800 0.251 0.000 2.432 227 Q HA 0.193 4.533 4.340 0.000 0.000 0.205 227 Q C 0.359 176.478 176.000 0.200 0.000 0.945 227 Q CA 0.735 56.673 55.803 0.226 0.000 0.924 227 Q CB 0.731 29.612 28.738 0.238 0.000 1.016 227 Q HN 0.521 nan 8.270 nan 0.000 0.503 228 A N 0.456 123.377 122.820 0.169 0.000 3.106 228 A HA 0.672 4.993 4.320 0.000 0.000 0.227 228 A C -0.068 177.539 177.584 0.039 0.000 0.920 228 A CA -0.232 51.878 52.037 0.123 0.000 1.088 228 A CB 0.151 19.252 19.000 0.170 0.000 1.233 228 A HN 0.371 nan 8.150 nan 0.000 0.503 229 A N 0.037 122.872 122.820 0.024 0.000 2.540 229 A HA 0.383 4.703 4.320 0.000 0.000 0.239 229 A C 1.185 178.675 177.584 -0.157 0.000 1.061 229 A CA 0.336 52.321 52.037 -0.086 0.000 0.758 229 A CB 0.077 19.048 19.000 -0.048 0.000 0.991 229 A HN 1.402 nan 8.150 nan 0.000 0.502 230 L N 2.995 124.055 121.223 -0.272 0.000 2.049 230 L HA 0.285 4.625 4.340 0.000 0.000 0.203 230 L C 0.165 176.615 176.870 -0.700 0.000 1.074 230 L CA 1.691 56.210 54.840 -0.535 0.000 0.749 230 L CB -0.462 41.215 42.059 -0.636 0.000 0.907 230 L HN 0.596 nan 8.230 nan 0.000 0.439 231 F N -1.038 118.850 119.950 -0.103 0.000 2.594 231 F HA 0.664 5.192 4.527 0.000 0.000 0.335 231 F C 0.941 176.708 175.800 -0.055 0.000 1.058 231 F CA -0.845 57.124 58.000 -0.051 0.000 0.981 231 F CB 0.480 39.459 39.000 -0.036 0.000 1.289 231 F HN -0.089 nan 8.300 nan 0.000 0.490 232 G N -0.377 108.542 108.800 0.199 0.000 2.451 232 G HA2 0.409 4.370 3.960 0.000 0.000 0.303 232 G HA3 0.409 4.370 3.960 0.000 0.000 0.303 232 G C -1.718 173.201 174.900 0.031 0.000 1.166 232 G CA -0.246 44.901 45.100 0.080 0.000 0.884 232 G HN 0.483 nan 8.290 nan 0.000 0.514 233 D N 0.524 120.912 120.400 -0.020 0.000 2.381 233 D HA 0.450 5.091 4.640 0.000 0.000 0.235 233 D C 1.162 177.400 176.300 -0.103 0.000 1.068 233 D CA -0.200 53.778 54.000 -0.038 0.000 0.832 233 D CB 1.673 42.483 40.800 0.018 0.000 1.101 233 D HN 0.298 nan 8.370 nan 0.000 0.515 234 A N 3.497 126.275 122.820 -0.070 0.000 2.024 234 A HA -0.069 4.251 4.320 0.000 0.000 0.220 234 A C 1.867 179.365 177.584 -0.143 0.000 1.164 234 A CA 1.889 53.874 52.037 -0.086 0.000 0.643 234 A CB -0.296 18.675 19.000 -0.049 0.000 0.806 234 A HN 0.601 nan 8.150 nan 0.000 0.451 235 A N -0.639 122.091 122.820 -0.149 0.000 2.169 235 A HA 0.446 4.766 4.320 0.000 0.000 0.212 235 A C 1.405 178.635 177.584 -0.590 0.000 1.153 235 A CA 0.803 52.732 52.037 -0.180 0.000 0.756 235 A CB -0.702 18.319 19.000 0.035 0.000 0.813 235 A HN 0.686 nan 8.150 nan 0.000 0.471 236 G N 0.293 108.569 108.800 -0.873 0.000 2.528 236 G HA2 0.487 4.447 3.960 0.000 0.000 0.289 236 G HA3 0.487 4.447 3.960 0.000 0.000 0.289 236 G C -2.355 172.140 174.900 -0.675 0.000 1.192 236 G CA -1.302 42.932 45.100 -1.444 0.000 0.921 236 G HN 0.181 nan 8.290 nan 0.000 0.512 237 P HA 0.230 nan 4.420 nan 0.000 0.272 237 P C -0.157 176.927 177.300 -0.361 0.000 1.240 237 P CA 0.055 62.913 63.100 -0.403 0.000 0.791 237 P CB 1.029 32.496 31.700 -0.387 0.000 0.978 238 T N -2.026 112.264 114.554 -0.440 0.000 2.906 238 T HA 0.735 5.085 4.350 0.000 0.000 0.295 238 T C -0.777 173.626 174.700 -0.496 0.000 1.075 238 T CA -0.558 61.363 62.100 -0.299 0.000 1.005 238 T CB 0.913 69.695 68.868 -0.144 0.000 1.136 238 T HN 0.163 nan 8.240 nan 0.000 0.498 239 F N -0.086 119.786 119.950 -0.129 0.000 2.611 239 F HA 0.550 5.077 4.527 0.000 0.000 0.324 239 F C -0.276 175.663 175.800 0.233 0.000 1.061 239 F CA -1.615 56.420 58.000 0.058 0.000 0.954 239 F CB 1.121 40.158 39.000 0.061 0.000 1.301 239 F HN 0.735 nan 8.300 nan 0.000 0.482 240 Y N 2.203 122.748 120.300 0.408 0.000 2.526 240 Y HA 0.100 4.650 4.550 0.001 0.000 0.330 240 Y C 0.413 176.438 175.900 0.208 0.000 1.156 240 Y CA -0.264 58.005 58.100 0.282 0.000 1.419 240 Y CB 0.237 38.874 38.460 0.295 0.000 1.250 240 Y HN 0.472 nan 8.280 nan 0.000 0.540 241 N N 5.324 124.036 118.700 0.019 0.000 2.555 241 N HA 0.134 4.874 4.740 0.000 0.000 0.244 241 N C 0.413 175.751 175.510 -0.287 0.000 1.114 241 N CA 0.550 53.488 53.050 -0.187 0.000 0.963 241 N CB 0.719 38.978 38.487 -0.381 0.000 1.276 241 N HN 0.879 nan 8.380 nan 0.000 0.510 242 A N 4.033 126.711 122.820 -0.236 0.000 2.178 242 A HA -0.078 4.242 4.320 0.000 0.000 0.218 242 A C 2.025 179.344 177.584 -0.442 0.000 1.157 242 A CA 0.685 52.626 52.037 -0.161 0.000 0.689 242 A CB -0.267 18.607 19.000 -0.210 0.000 0.787 242 A HN 0.736 nan 8.150 nan 0.000 0.465 243 L N -0.292 120.444 121.223 -0.810 0.000 2.275 243 L HA -0.175 4.166 4.340 0.000 0.000 0.215 243 L C 2.648 178.753 176.870 -1.274 0.000 1.119 243 L CA 1.384 55.459 54.840 -1.275 0.000 0.790 243 L CB -0.476 40.349 42.059 -2.056 0.000 0.919 243 L HN 0.593 nan 8.230 nan 0.000 0.443 244 R N -0.427 119.562 120.500 -0.852 0.000 2.316 244 R HA -0.072 4.268 4.340 0.000 0.000 0.202 244 R C 0.833 177.033 176.300 -0.167 0.000 1.029 244 R CA 0.714 56.632 56.100 -0.303 0.000 1.018 244 R CB -0.145 30.095 30.300 -0.099 0.000 0.888 244 R HN 0.291 nan 8.270 nan 0.000 0.471 245 E N 0.901 120.983 120.200 -0.196 0.000 2.481 245 E HA 0.228 4.578 4.350 0.000 0.000 0.198 245 E C 0.118 176.639 176.600 -0.132 0.000 1.027 245 E CA 0.129 56.476 56.400 -0.089 0.000 0.900 245 E CB 1.047 30.741 29.700 -0.010 0.000 0.993 245 E HN 0.398 nan 8.360 nan 0.000 0.482 246 A N 1.784 124.470 122.820 -0.225 0.000 2.407 246 A HA 0.119 4.440 4.320 0.000 0.000 0.248 246 A C 0.530 178.015 177.584 -0.164 0.000 1.082 246 A CA -0.360 51.558 52.037 -0.198 0.000 0.785 246 A CB 0.053 18.912 19.000 -0.236 0.000 1.020 246 A HN -0.018 nan 8.150 nan 0.000 0.489 247 N N 1.916 120.542 118.700 -0.124 0.000 2.744 247 N HA 0.145 4.886 4.740 0.000 0.000 0.290 247 N C 0.340 175.755 175.510 -0.158 0.000 1.206 247 N CA 0.198 53.187 53.050 -0.102 0.000 1.119 247 N CB -0.582 37.871 38.487 -0.057 0.000 1.449 247 N HN 0.611 nan 8.380 nan 0.000 0.514 248 L N 0.609 121.672 121.223 -0.266 0.000 2.354 248 L HA 0.274 4.614 4.340 0.000 0.000 0.212 248 L C 1.550 178.249 176.870 -0.285 0.000 1.091 248 L CA 0.478 55.021 54.840 -0.495 0.000 0.828 248 L CB -0.096 41.250 42.059 -1.187 0.000 0.973 248 L HN 0.584 nan 8.230 nan 0.000 0.461 249 G N -1.234 107.514 108.800 -0.086 0.000 2.137 249 G HA2 -0.222 3.739 3.960 0.000 0.000 0.237 249 G HA3 -0.222 3.739 3.960 0.000 0.000 0.237 249 G C -0.318 174.765 174.900 0.305 0.000 1.002 249 G CA -0.397 44.764 45.100 0.102 0.000 0.702 249 G HN 0.085 nan 8.290 nan 0.000 0.515 250 W N 1.223 122.563 121.300 0.067 0.000 2.359 250 W HA 0.732 5.393 4.660 0.001 0.000 0.344 250 W C 1.107 177.671 176.519 0.075 0.000 1.170 250 W CA -0.965 56.413 57.345 0.054 0.000 1.296 250 W CB 0.763 30.245 29.460 0.036 0.000 1.197 250 W HN 0.538 nan 8.180 nan 0.000 0.618 251 S N 0.273 116.152 115.700 0.298 0.000 2.624 251 S HA 0.034 4.505 4.470 0.000 0.000 0.263 251 S C 0.694 175.461 174.600 0.278 0.000 1.287 251 S CA -0.433 57.922 58.200 0.258 0.000 0.990 251 S CB 0.832 64.163 63.200 0.218 0.000 0.950 251 S HN 0.599 nan 8.310 nan 0.000 0.561 252 W N 1.411 122.786 121.300 0.124 0.000 2.318 252 W HA -0.147 4.514 4.660 0.000 0.000 0.313 252 W C 2.145 178.715 176.519 0.084 0.000 1.221 252 W CA 2.022 59.430 57.345 0.104 0.000 1.266 252 W CB -0.209 29.300 29.460 0.082 0.000 1.150 252 W HN 0.810 nan 8.180 nan 0.000 0.496 253 E N 0.289 120.735 120.200 0.411 0.000 2.085 253 E HA -0.240 4.110 4.350 0.000 0.000 0.194 253 E C 1.857 178.431 176.600 -0.043 0.000 0.994 253 E CA 2.011 58.536 56.400 0.208 0.000 0.801 253 E CB -0.651 29.187 29.700 0.230 0.000 0.743 253 E HN 0.590 nan 8.360 nan 0.000 0.453 254 E N 0.674 120.860 120.200 -0.023 0.000 2.051 254 E HA -0.127 4.224 4.350 0.000 0.000 0.192 254 E C 2.421 178.955 176.600 -0.109 0.000 0.991 254 E CA 0.673 56.988 56.400 -0.142 0.000 0.799 254 E CB -0.172 29.420 29.700 -0.179 0.000 0.748 254 E HN 0.174 nan 8.360 nan 0.000 0.449 255 L N 0.763 122.012 121.223 0.043 0.000 2.017 255 L HA -0.188 4.152 4.340 0.000 0.000 0.208 255 L C 2.623 179.385 176.870 -0.179 0.000 1.073 255 L CA 1.334 56.227 54.840 0.087 0.000 0.745 255 L CB -0.620 41.502 42.059 0.105 0.000 0.894 255 L HN 0.165 nan 8.230 nan 0.000 0.432 256 T N -1.027 113.282 114.554 -0.408 0.000 2.788 256 T HA -0.228 4.122 4.350 0.000 0.000 0.268 256 T C 2.012 176.516 174.700 -0.326 0.000 1.044 256 T CA 1.348 63.149 62.100 -0.499 0.000 1.139 256 T CB -0.199 68.130 68.868 -0.898 0.000 0.867 256 T HN 0.269 nan 8.240 nan 0.000 0.454 257 R N 0.648 120.974 120.500 -0.291 0.000 2.115 257 R HA 0.119 4.459 4.340 0.000 0.000 0.226 257 R C 2.394 178.500 176.300 -0.323 0.000 1.100 257 R CA 1.074 57.019 56.100 -0.257 0.000 0.980 257 R CB -0.228 29.941 30.300 -0.217 0.000 0.875 257 R HN 0.355 nan 8.270 nan 0.000 0.445 258 A N -0.015 122.526 122.820 -0.464 0.000 2.021 258 A HA 0.074 4.394 4.320 0.000 0.000 0.216 258 A C 0.152 177.325 177.584 -0.685 0.000 1.163 258 A CA 0.428 52.070 52.037 -0.658 0.000 0.676 258 A CB 0.230 18.676 19.000 -0.924 0.000 0.818 258 A HN 0.259 nan 8.150 nan 0.000 0.453 259 F N 0.905 120.803 119.950 -0.088 0.000 2.449 259 F HA 0.333 4.861 4.527 0.001 0.000 0.329 259 F C -2.591 173.060 175.800 -0.248 0.000 1.245 259 F CA -3.820 54.078 58.000 -0.170 0.000 1.193 259 F CB 0.308 39.177 39.000 -0.218 0.000 1.425 259 F HN -0.040 nan 8.300 nan 0.000 0.544 260 P HA 0.036 nan 4.420 nan 0.000 0.265 260 P C -0.034 177.238 177.300 -0.047 0.000 1.187 260 P CA 0.392 63.408 63.100 -0.140 0.000 0.766 260 P CB 1.488 33.068 31.700 -0.201 0.000 0.820 261 S N 1.941 117.626 115.700 -0.025 0.000 2.566 261 S HA 0.525 4.996 4.470 0.000 0.000 0.273 261 S C -2.681 171.929 174.600 0.017 0.000 1.157 261 S CA -1.104 57.111 58.200 0.024 0.000 0.938 261 S CB 0.726 63.847 63.200 -0.132 0.000 1.087 261 S HN 0.299 nan 8.310 nan 0.000 0.474 262 P HA 0.532 nan 4.420 nan 0.000 0.274 262 P C -0.931 176.535 177.300 0.276 0.000 1.256 262 P CA -0.293 62.907 63.100 0.168 0.000 0.795 262 P CB 0.232 31.983 31.700 0.085 0.000 1.038 263 F N -2.581 117.421 119.950 0.087 0.000 2.675 263 F HA 0.611 5.138 4.527 0.000 0.000 0.324 263 F C -0.784 175.125 175.800 0.181 0.000 1.106 263 F CA -1.482 56.589 58.000 0.118 0.000 0.970 263 F CB 0.495 39.602 39.000 0.178 0.000 1.385 263 F HN 0.091 nan 8.300 nan 0.000 0.489 264 S N 1.943 117.636 115.700 -0.012 0.000 2.439 264 S HA 0.390 4.860 4.470 0.000 0.000 0.282 264 S C -0.520 173.914 174.600 -0.276 0.000 1.170 264 S CA -0.419 57.716 58.200 -0.108 0.000 1.054 264 S CB 0.639 63.864 63.200 0.041 0.000 0.956 264 S HN 0.649 nan 8.310 nan 0.000 0.490 265 L N 6.204 127.188 121.223 -0.398 0.000 2.462 265 L HA 0.276 4.617 4.340 0.000 0.000 0.283 265 L C 0.573 177.379 176.870 -0.105 0.000 1.166 265 L CA 0.593 55.196 54.840 -0.396 0.000 0.964 265 L CB -0.868 40.836 42.059 -0.592 0.000 1.294 265 L HN 0.791 nan 8.230 nan 0.000 0.449 266 T N -0.123 114.425 114.554 -0.010 0.000 2.831 266 T HA 0.428 4.778 4.350 0.000 0.000 0.287 266 T C 1.056 175.737 174.700 -0.031 0.000 1.070 266 T CA -0.423 61.669 62.100 -0.012 0.000 1.010 266 T CB 0.990 69.860 68.868 0.004 0.000 1.264 266 T HN -0.037 nan 8.240 nan 0.000 0.532 267 V N 0.791 120.644 119.914 -0.101 0.000 2.358 267 V HA -0.073 4.048 4.120 0.000 0.000 0.246 267 V C 2.544 178.551 176.094 -0.145 0.000 1.047 267 V CA 2.441 64.668 62.300 -0.123 0.000 1.035 267 V CB -1.044 30.669 31.823 -0.184 0.000 0.658 267 V HN 1.094 nan 8.190 nan 0.000 0.452 268 D N 0.610 120.857 120.400 -0.255 0.000 2.123 268 D HA -0.187 4.454 4.640 0.000 0.000 0.196 268 D C 2.086 178.445 176.300 0.100 0.000 0.992 268 D CA 1.666 55.595 54.000 -0.119 0.000 0.833 268 D CB -0.155 40.602 40.800 -0.072 0.000 0.954 268 D HN 0.363 nan 8.370 nan 0.000 0.455 269 A N 0.489 123.358 122.820 0.083 0.000 1.883 269 A HA 0.008 4.329 4.320 0.000 0.000 0.217 269 A C 2.433 179.900 177.584 -0.195 0.000 1.186 269 A CA 2.389 54.391 52.037 -0.058 0.000 0.624 269 A CB -1.226 17.883 19.000 0.181 0.000 0.822 269 A HN 0.371 nan 8.150 nan 0.000 0.444 270 A N -0.720 122.079 122.820 -0.035 0.000 1.902 270 A HA 0.024 4.344 4.320 0.000 0.000 0.217 270 A C 2.252 179.937 177.584 0.169 0.000 1.181 270 A CA 1.766 53.828 52.037 0.042 0.000 0.623 270 A CB -0.918 18.115 19.000 0.056 0.000 0.818 270 A HN 0.379 nan 8.150 nan 0.000 0.443 271 V N 0.039 120.030 119.914 0.127 0.000 2.295 271 V HA -0.247 3.873 4.120 0.000 0.000 0.246 271 V C 2.720 178.949 176.094 0.226 0.000 1.049 271 V CA 2.031 64.444 62.300 0.188 0.000 1.024 271 V CB -0.730 31.269 31.823 0.294 0.000 0.648 271 V HN 0.535 nan 8.190 nan 0.000 0.447 272 Q N -0.344 119.575 119.800 0.198 0.000 2.170 272 Q HA -0.222 4.118 4.340 0.000 0.000 0.203 272 Q C 2.220 178.308 176.000 0.148 0.000 0.976 272 Q CA 1.516 57.443 55.803 0.208 0.000 0.858 272 Q CB -0.371 28.554 28.738 0.312 0.000 0.907 272 Q HN 0.704 nan 8.270 nan 0.000 0.433 273 Q N -0.754 119.034 119.800 -0.020 0.000 2.119 273 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 273 Q C 1.811 177.962 176.000 0.252 0.000 0.972 273 Q CA 1.223 57.027 55.803 0.000 0.000 0.847 273 Q CB -0.092 28.480 28.738 -0.276 0.000 0.903 273 Q HN 0.543 nan 8.270 nan 0.000 0.433 274 H N -0.065 119.115 119.070 0.184 0.000 2.357 274 H HA -0.055 4.501 4.556 0.000 0.000 0.301 274 H C 1.796 177.222 175.328 0.163 0.000 1.082 274 H CA 1.236 57.408 56.048 0.206 0.000 1.342 274 H CB 0.001 29.857 29.762 0.157 0.000 1.389 274 H HN 0.116 nan 8.280 nan 0.000 0.511 275 L N -0.279 121.106 121.223 0.271 0.000 2.265 275 L HA -0.162 4.178 4.340 0.000 0.000 0.215 275 L C 2.125 179.092 176.870 0.161 0.000 1.117 275 L CA 0.749 55.701 54.840 0.186 0.000 0.782 275 L CB -0.303 41.853 42.059 0.161 0.000 0.914 275 L HN 0.383 nan 8.230 nan 0.000 0.441 276 M N -1.312 118.408 119.600 0.200 0.000 2.213 276 M HA -0.107 4.373 4.480 0.000 0.000 0.263 276 M C 0.665 177.062 176.300 0.162 0.000 1.062 276 M CA 1.044 56.455 55.300 0.186 0.000 1.105 276 M CB -0.071 32.690 32.600 0.269 0.000 1.385 276 M HN 0.149 nan 8.290 nan 0.000 0.417 277 M N 1.528 121.220 119.600 0.154 0.000 2.188 277 M HA 0.090 4.570 4.480 0.000 0.000 0.354 277 M C 0.191 176.529 176.300 0.062 0.000 1.342 277 M CA 0.151 55.496 55.300 0.075 0.000 1.117 277 M CB 0.103 32.647 32.600 -0.093 0.000 1.670 277 M HN 0.136 nan 8.290 nan 0.000 0.466 278 E N 1.226 121.463 120.200 0.061 0.000 2.442 278 E HA 0.218 4.568 4.350 0.000 0.000 0.262 278 E C 1.038 177.661 176.600 0.038 0.000 1.004 278 E CA 0.993 57.421 56.400 0.048 0.000 0.928 278 E CB 0.435 30.164 29.700 0.049 0.000 0.937 278 E HN 0.913 nan 8.360 nan 0.000 0.446 279 G N 2.459 111.281 108.800 0.036 0.000 2.179 279 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 279 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 279 G C -0.047 174.876 174.900 0.040 0.000 0.977 279 G CA 0.184 45.303 45.100 0.031 0.000 0.641 279 G HN 0.483 nan 8.290 nan 0.000 0.533 280 V N 3.384 123.332 119.914 0.056 0.000 2.294 280 V HA 0.451 4.571 4.120 0.000 0.000 0.272 280 V C -1.341 174.799 176.094 0.076 0.000 1.027 280 V CA -1.357 60.991 62.300 0.080 0.000 0.823 280 V CB 1.373 33.269 31.823 0.121 0.000 1.030 280 V HN 0.295 nan 8.190 nan 0.000 0.457 281 P HA 0.171 nan 4.420 nan 0.000 0.281 281 P C 1.010 178.348 177.300 0.064 0.000 1.252 281 P CA -0.133 62.997 63.100 0.050 0.000 0.778 281 P CB 1.619 33.337 31.700 0.030 0.000 0.895 282 S N 3.252 118.988 115.700 0.061 0.000 2.387 282 S HA -0.233 4.237 4.470 0.000 0.000 0.230 282 S C 1.922 176.564 174.600 0.070 0.000 1.035 282 S CA 1.163 59.402 58.200 0.066 0.000 1.014 282 S CB -1.297 61.932 63.200 0.048 0.000 0.836 282 S HN 0.521 nan 8.310 nan 0.000 0.466 283 A N 1.693 124.549 122.820 0.061 0.000 2.131 283 A HA -0.019 4.301 4.320 0.000 0.000 0.220 283 A C 2.156 179.814 177.584 0.123 0.000 1.158 283 A CA 1.352 53.434 52.037 0.076 0.000 0.665 283 A CB -0.421 18.608 19.000 0.048 0.000 0.795 283 A HN 0.647 nan 8.150 nan 0.000 0.460 284 K N -0.887 119.574 120.400 0.101 0.000 2.361 284 K HA 0.282 4.602 4.320 0.000 0.000 0.194 284 K C -0.278 176.443 176.600 0.201 0.000 1.032 284 K CA -0.047 56.319 56.287 0.132 0.000 1.048 284 K CB 0.304 32.825 32.500 0.035 0.000 0.842 284 K HN 0.444 nan 8.250 nan 0.000 0.526 285 I N 2.195 122.845 120.570 0.134 0.000 2.416 285 I HA 0.048 4.218 4.170 0.000 0.000 0.288 285 I C -0.292 175.870 176.117 0.075 0.000 1.051 285 I CA -0.450 60.899 61.300 0.081 0.000 1.375 285 I CB 1.164 39.191 38.000 0.045 0.000 1.407 285 I HN -0.274 nan 8.210 nan 0.000 0.516 286 V N 7.574 127.513 119.914 0.042 0.000 2.495 286 V HA 0.311 4.431 4.120 0.000 0.000 0.298 286 V C 0.105 176.218 176.094 0.030 0.000 1.031 286 V CA -0.701 61.598 62.300 -0.001 0.000 0.871 286 V CB 1.858 33.622 31.823 -0.097 0.000 0.988 286 V HN 0.690 nan 8.190 nan 0.000 0.432 287 M N 4.298 123.940 119.600 0.070 0.000 2.105 287 M HA 0.486 4.967 4.480 0.000 0.000 0.350 287 M C 0.563 176.946 176.300 0.137 0.000 1.308 287 M CA -0.128 55.231 55.300 0.100 0.000 1.108 287 M CB 0.391 33.076 32.600 0.143 0.000 1.622 287 M HN 0.813 nan 8.290 nan 0.000 0.468 288 G N 4.011 112.899 108.800 0.146 0.000 2.444 288 G HA2 0.526 4.486 3.960 0.000 0.000 0.268 288 G HA3 0.526 4.486 3.960 0.000 0.000 0.268 288 G C -0.867 174.286 174.900 0.420 0.000 1.203 288 G CA -0.533 44.753 45.100 0.311 0.000 0.835 288 G HN 0.815 nan 8.290 nan 0.000 0.543 289 V N -0.574 119.665 119.914 0.540 0.000 2.841 289 V HA 0.823 4.943 4.120 0.000 0.000 0.310 289 V C -2.708 173.667 176.094 0.468 0.000 1.090 289 V CA -2.674 59.917 62.300 0.485 0.000 0.930 289 V CB 2.583 34.520 31.823 0.190 0.000 1.014 289 V HN 0.656 nan 8.190 nan 0.000 0.425 290 P HA 0.422 nan 4.420 nan 0.000 0.290 290 P C -0.730 176.748 177.300 0.298 0.000 1.276 290 P CA -0.178 62.884 63.100 -0.063 0.000 0.808 290 P CB 1.294 32.636 31.700 -0.597 0.000 0.966 291 F N 2.476 122.460 119.950 0.057 0.000 2.639 291 F HA 0.231 4.758 4.527 0.000 0.000 0.300 291 F C 0.388 176.260 175.800 0.121 0.000 1.109 291 F CA -0.422 57.625 58.000 0.079 0.000 1.335 291 F CB -0.500 38.514 39.000 0.022 0.000 1.014 291 F HN 0.252 nan 8.300 nan 0.000 0.537 292 Y N -2.530 117.919 120.300 0.248 0.000 2.615 292 Y HA 0.862 5.412 4.550 0.001 0.000 0.341 292 Y C -0.153 175.852 175.900 0.175 0.000 1.089 292 Y CA -2.216 55.979 58.100 0.158 0.000 1.049 292 Y CB 0.851 39.385 38.460 0.123 0.000 1.296 292 Y HN -0.118 nan 8.280 nan 0.000 0.470 293 G N 1.057 109.967 108.800 0.182 0.000 2.568 293 G HA2 0.726 4.687 3.960 0.000 0.000 0.313 293 G HA3 0.726 4.687 3.960 0.000 0.000 0.313 293 G C -1.567 173.449 174.900 0.194 0.000 1.227 293 G CA -1.567 43.619 45.100 0.144 0.000 0.979 293 G HN 0.673 nan 8.290 nan 0.000 0.486 294 R N -0.457 120.129 120.500 0.143 0.000 2.534 294 R HA 0.640 4.981 4.340 0.000 0.000 0.301 294 R C -0.515 175.796 176.300 0.018 0.000 0.961 294 R CA -0.510 55.626 56.100 0.059 0.000 0.871 294 R CB 2.174 32.494 30.300 0.033 0.000 1.170 294 R HN 0.647 nan 8.270 nan 0.000 0.446 295 A N 3.265 126.054 122.820 -0.052 0.000 2.340 295 A HA 0.798 5.118 4.320 0.000 0.000 0.331 295 A C -1.188 176.491 177.584 0.158 0.000 1.140 295 A CA -0.467 51.660 52.037 0.150 0.000 0.801 295 A CB 0.667 19.768 19.000 0.169 0.000 1.234 295 A HN 0.542 nan 8.150 nan 0.000 0.469 296 F N 0.557 120.681 119.950 0.289 0.000 2.577 296 F HA 0.609 5.137 4.527 0.000 0.000 0.318 296 F C 0.458 176.230 175.800 -0.046 0.000 1.065 296 F CA -0.630 57.425 58.000 0.091 0.000 0.929 296 F CB 2.338 41.281 39.000 -0.096 0.000 1.237 296 F HN 0.714 nan 8.300 nan 0.000 0.468 297 K N -0.525 119.736 120.400 -0.233 0.000 2.306 297 K HA 0.811 5.131 4.320 0.000 0.000 0.236 297 K C 0.372 176.887 176.600 -0.142 0.000 1.013 297 K CA -0.701 55.330 56.287 -0.427 0.000 0.857 297 K CB 1.868 33.600 32.500 -1.280 0.000 1.214 297 K HN 0.944 nan 8.250 nan 0.000 0.449 298 G N -0.052 108.679 108.800 -0.115 0.000 2.221 298 G HA2 -0.223 3.737 3.960 0.000 0.000 0.265 298 G HA3 -0.223 3.737 3.960 0.000 0.000 0.265 298 G C -0.063 174.854 174.900 0.028 0.000 1.041 298 G CA 0.241 45.316 45.100 -0.041 0.000 0.807 298 G HN 0.981 nan 8.290 nan 0.000 0.502 299 V N -2.108 117.849 119.914 0.072 0.000 2.716 299 V HA 0.900 5.020 4.120 0.000 0.000 0.304 299 V C 0.798 176.946 176.094 0.089 0.000 1.053 299 V CA 0.009 62.353 62.300 0.073 0.000 0.984 299 V CB 1.739 33.618 31.823 0.095 0.000 1.021 299 V HN 1.159 nan 8.190 nan 0.000 0.467 300 S N 2.379 118.097 115.700 0.029 0.000 2.617 300 S HA 0.557 5.027 4.470 0.000 0.000 0.269 300 S C 1.116 175.748 174.600 0.053 0.000 1.292 300 S CA 0.093 58.313 58.200 0.034 0.000 1.010 300 S CB 0.995 64.183 63.200 -0.019 0.000 0.944 300 S HN 1.582 nan 8.310 nan 0.000 0.536 301 G N 1.239 110.088 108.800 0.081 0.000 3.284 301 G HA2 0.295 4.255 3.960 0.000 0.000 0.236 301 G HA3 0.295 4.255 3.960 0.000 0.000 0.236 301 G C 1.043 175.892 174.900 -0.085 0.000 1.158 301 G CA 0.200 45.339 45.100 0.066 0.000 0.774 301 G HN 0.881 nan 8.290 nan 0.000 0.545 302 G N 0.764 109.512 108.800 -0.087 0.000 2.432 302 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 302 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 302 G C 1.007 175.834 174.900 -0.122 0.000 1.135 302 G CA 0.745 45.795 45.100 -0.084 0.000 0.767 302 G HN 0.461 nan 8.290 nan 0.000 0.550 303 N N -0.969 117.608 118.700 -0.205 0.000 2.610 303 N HA 0.326 5.066 4.740 0.000 0.000 0.307 303 N C 0.863 176.200 175.510 -0.288 0.000 1.813 303 N CA 0.438 53.363 53.050 -0.208 0.000 0.901 303 N CB -0.034 38.331 38.487 -0.203 0.000 1.354 303 N HN 0.288 nan 8.380 nan 0.000 0.491 304 G N -0.139 108.409 108.800 -0.421 0.000 2.179 304 G HA2 -0.196 3.765 3.960 0.000 0.000 0.257 304 G HA3 -0.196 3.765 3.960 0.000 0.000 0.257 304 G C 0.976 175.512 174.900 -0.607 0.000 1.010 304 G CA 0.476 45.231 45.100 -0.574 0.000 0.736 304 G HN 1.359 nan 8.290 nan 0.000 0.513 305 G N -1.835 106.590 108.800 -0.624 0.000 2.176 305 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 305 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 305 G C 0.309 174.739 174.900 -0.783 0.000 0.979 305 G CA 0.970 45.885 45.100 -0.308 0.000 0.641 305 G HN 1.139 nan 8.290 nan 0.000 0.530 306 Q N -0.669 118.603 119.800 -0.880 0.000 2.314 306 Q HA 0.459 4.799 4.340 0.000 0.000 0.258 306 Q C 0.416 175.783 176.000 -1.056 0.000 0.954 306 Q CA -0.580 54.389 55.803 -1.391 0.000 0.890 306 Q CB 0.296 28.150 28.738 -1.472 0.000 1.210 306 Q HN 0.606 nan 8.270 nan 0.000 0.410 307 Y N -1.104 118.797 120.300 -0.664 0.000 3.305 307 Y HA -0.266 4.284 4.550 0.000 0.000 0.212 307 Y C 0.023 175.712 175.900 -0.351 0.000 1.248 307 Y CA 0.680 58.523 58.100 -0.429 0.000 1.359 307 Y CB -2.333 35.954 38.460 -0.287 0.000 1.407 307 Y HN 0.446 nan 8.280 nan 0.000 0.572 308 S N -0.178 115.327 115.700 -0.325 0.000 2.621 308 S HA 0.804 5.274 4.470 0.000 0.000 0.302 308 S C 0.434 174.956 174.600 -0.131 0.000 1.093 308 S CA -0.127 57.946 58.200 -0.210 0.000 1.017 308 S CB 1.284 64.348 63.200 -0.226 0.000 1.077 308 S HN 0.574 nan 8.310 nan 0.000 0.517 309 S N 1.606 117.257 115.700 -0.081 0.000 2.589 309 S HA 0.520 4.990 4.470 0.000 0.000 0.265 309 S C -0.252 174.343 174.600 -0.008 0.000 1.342 309 S CA -0.041 58.118 58.200 -0.069 0.000 1.005 309 S CB -0.051 63.096 63.200 -0.089 0.000 0.909 309 S HN 1.133 nan 8.310 nan 0.000 0.555 310 H N -2.647 116.388 119.070 -0.060 0.000 2.948 310 H HA 0.643 5.199 4.556 0.000 0.000 0.315 310 H C -0.778 174.541 175.328 -0.015 0.000 1.360 310 H CA -0.483 55.546 56.048 -0.031 0.000 1.125 310 H CB 0.769 30.547 29.762 0.027 0.000 1.844 310 H HN 0.558 nan 8.280 nan 0.000 0.529 311 S N -0.231 115.490 115.700 0.035 0.000 2.592 311 S HA 0.275 4.745 4.470 0.000 0.000 0.243 311 S C -0.638 174.007 174.600 0.074 0.000 1.160 311 S CA -0.462 57.717 58.200 -0.034 0.000 1.145 311 S CB -0.650 62.508 63.200 -0.070 0.000 0.909 311 S HN 0.654 nan 8.310 nan 0.000 0.487 312 T N 4.480 119.265 114.554 0.386 0.000 2.771 312 T HA 0.441 4.791 4.350 0.000 0.000 0.291 312 T C -2.723 172.164 174.700 0.312 0.000 0.954 312 T CA -1.262 61.031 62.100 0.321 0.000 1.045 312 T CB 0.886 69.930 68.868 0.295 0.000 0.917 312 T HN 0.169 nan 8.240 nan 0.000 0.484 313 P HA 0.213 nan 4.420 nan 0.000 0.268 313 P C 0.798 178.264 177.300 0.278 0.000 1.204 313 P CA -0.042 63.203 63.100 0.243 0.000 0.768 313 P CB 0.492 32.324 31.700 0.220 0.000 0.842 314 G N 1.713 110.664 108.800 0.251 0.000 3.044 314 G HA2 -0.008 3.952 3.960 0.000 0.000 0.223 314 G HA3 -0.008 3.952 3.960 0.000 0.000 0.223 314 G C 0.229 175.308 174.900 0.299 0.000 1.123 314 G CA -0.091 45.198 45.100 0.315 0.000 0.765 314 G HN 0.548 nan 8.290 nan 0.000 0.546 315 E N 1.145 121.470 120.200 0.209 0.000 2.345 315 E HA 0.317 4.667 4.350 0.000 0.000 0.259 315 E C -1.491 175.204 176.600 0.158 0.000 1.117 315 E CA -0.222 56.271 56.400 0.155 0.000 0.913 315 E CB 1.324 31.087 29.700 0.104 0.000 1.057 315 E HN -0.108 nan 8.360 nan 0.000 0.432 316 D N 1.613 122.087 120.400 0.123 0.000 2.649 316 D HA 0.379 5.019 4.640 0.000 0.000 0.249 316 D C -2.010 174.354 176.300 0.106 0.000 1.112 316 D CA -1.101 52.973 54.000 0.123 0.000 0.850 316 D CB 1.240 42.102 40.800 0.103 0.000 1.399 316 D HN 0.343 nan 8.370 nan 0.000 0.503 317 P HA 0.134 nan 4.420 nan 0.000 0.274 317 P C -0.595 176.805 177.300 0.166 0.000 1.256 317 P CA -0.519 62.661 63.100 0.133 0.000 0.795 317 P CB 0.387 32.157 31.700 0.116 0.000 1.038 318 Y N 2.935 123.284 120.300 0.081 0.000 2.729 318 Y HA 0.001 4.552 4.550 0.001 0.000 0.331 318 Y C -0.996 174.952 175.900 0.079 0.000 1.208 318 Y CA -1.346 56.809 58.100 0.092 0.000 1.521 318 Y CB 0.053 38.571 38.460 0.097 0.000 1.233 318 Y HN 0.292 nan 8.280 nan 0.000 0.539 319 P HA -0.016 nan 4.420 nan 0.000 0.227 319 P C -0.263 176.803 177.300 -0.390 0.000 1.161 319 P CA 0.668 63.585 63.100 -0.305 0.000 0.788 319 P CB 0.467 32.050 31.700 -0.195 0.000 0.822 320 S N -0.299 114.941 115.700 -0.766 0.000 2.745 320 S HA 0.397 4.868 4.470 0.000 0.000 0.292 320 S C 0.967 175.415 174.600 -0.254 0.000 1.127 320 S CA -0.162 57.779 58.200 -0.431 0.000 1.007 320 S CB 0.936 63.933 63.200 -0.338 0.000 1.165 320 S HN 0.155 nan 8.310 nan 0.000 0.544 321 T N -2.394 112.035 114.554 -0.210 0.000 3.132 321 T HA 0.215 4.565 4.350 0.000 0.000 0.274 321 T C -0.439 173.858 174.700 -0.672 0.000 1.011 321 T CA -0.337 61.569 62.100 -0.324 0.000 0.899 321 T CB -0.358 68.452 68.868 -0.096 0.000 1.089 321 T HN 0.456 nan 8.240 nan 0.000 0.543 322 D N 1.610 121.775 120.400 -0.392 0.000 2.365 322 D HA 0.166 4.806 4.640 0.000 0.000 0.237 322 D C -1.166 174.951 176.300 -0.305 0.000 1.190 322 D CA -0.640 53.230 54.000 -0.217 0.000 0.867 322 D CB 0.081 40.939 40.800 0.096 0.000 1.050 322 D HN 0.306 nan 8.370 nan 0.000 0.491 323 Y N 4.714 125.025 120.300 0.018 0.000 2.751 323 Y HA 0.185 4.735 4.550 0.000 0.000 0.333 323 Y C 0.665 176.441 175.900 -0.207 0.000 1.122 323 Y CA -1.030 56.916 58.100 -0.256 0.000 1.367 323 Y CB 0.129 38.467 38.460 -0.204 0.000 1.242 323 Y HN 0.538 nan 8.280 nan 0.000 0.505 324 W N 1.441 122.777 121.300 0.060 0.000 3.256 324 W HA 0.231 4.892 4.660 0.000 0.000 0.269 324 W C -0.626 175.885 176.519 -0.014 0.000 1.310 324 W CA -0.450 56.904 57.345 0.015 0.000 1.673 324 W CB 0.013 29.485 29.460 0.019 0.000 1.115 324 W HN 0.339 nan 8.180 nan 0.000 0.686 325 L N 3.133 124.234 121.223 -0.204 0.000 2.356 325 L HA 0.260 4.600 4.340 0.000 0.000 0.282 325 L C 0.292 177.131 176.870 -0.052 0.000 1.132 325 L CA -0.761 54.035 54.840 -0.073 0.000 0.923 325 L CB 0.301 42.164 42.059 -0.326 0.000 1.278 325 L HN -0.208 nan 8.230 nan 0.000 0.436 326 V N 6.127 126.045 119.914 0.007 0.000 2.583 326 V HA 0.162 4.282 4.120 0.000 0.000 0.302 326 V C 1.575 177.502 176.094 -0.278 0.000 1.033 326 V CA 1.262 63.492 62.300 -0.116 0.000 1.194 326 V CB -0.248 31.445 31.823 -0.217 0.000 0.879 326 V HN 1.084 nan 8.190 nan 0.000 0.482 327 G N 3.254 111.769 108.800 -0.474 0.000 2.159 327 G HA2 -0.280 3.681 3.960 0.000 0.000 0.256 327 G HA3 -0.280 3.681 3.960 0.000 0.000 0.256 327 G C 0.395 175.031 174.900 -0.440 0.000 0.977 327 G CA 0.003 44.592 45.100 -0.851 0.000 0.652 327 G HN 1.043 nan 8.290 nan 0.000 0.531 328 C N 1.728 120.853 119.300 -0.292 0.000 2.138 328 C HA 0.581 5.041 4.460 0.000 0.000 0.398 328 C C 1.754 176.613 174.990 -0.219 0.000 1.029 328 C CA -0.149 58.720 59.018 -0.248 0.000 1.426 328 C CB -1.064 26.521 27.740 -0.258 0.000 1.652 328 C HN 0.518 nan 8.230 nan 0.000 0.486 329 E N 0.961 121.054 120.200 -0.178 0.000 2.204 329 E HA -0.206 4.144 4.350 0.000 0.000 0.194 329 E C 1.886 178.383 176.600 -0.172 0.000 0.989 329 E CA 0.920 57.228 56.400 -0.153 0.000 0.824 329 E CB 0.102 29.744 29.700 -0.097 0.000 0.756 329 E HN 0.854 nan 8.360 nan 0.000 0.477 330 E N 0.600 120.704 120.200 -0.161 0.000 2.110 330 E HA -0.176 4.174 4.350 0.000 0.000 0.193 330 E C 1.966 178.449 176.600 -0.195 0.000 0.988 330 E CA 1.018 57.330 56.400 -0.147 0.000 0.804 330 E CB 0.026 29.653 29.700 -0.121 0.000 0.745 330 E HN 0.227 nan 8.360 nan 0.000 0.458 331 C N 0.107 119.259 119.300 -0.248 0.000 2.425 331 C HA -0.067 4.393 4.460 0.000 0.000 0.277 331 C C 2.644 177.351 174.990 -0.471 0.000 1.280 331 C CA 0.339 59.167 59.018 -0.317 0.000 1.744 331 C CB -0.745 26.785 27.740 -0.352 0.000 1.989 331 C HN 0.327 nan 8.230 nan 0.000 0.491 332 V N 1.089 120.686 119.914 -0.529 0.000 2.358 332 V HA -0.197 3.923 4.120 0.000 0.000 0.246 332 V C 2.709 178.507 176.094 -0.495 0.000 1.047 332 V CA 2.081 63.913 62.300 -0.779 0.000 1.035 332 V CB -0.752 30.783 31.823 -0.480 0.000 0.658 332 V HN 0.526 nan 8.190 nan 0.000 0.452 333 R N 0.320 120.647 120.500 -0.288 0.000 2.091 333 R HA -0.187 4.153 4.340 0.000 0.000 0.238 333 R C 1.518 177.729 176.300 -0.147 0.000 1.136 333 R CA 2.085 58.081 56.100 -0.173 0.000 0.959 333 R CB -0.235 29.994 30.300 -0.117 0.000 0.856 333 R HN 0.483 nan 8.270 nan 0.000 0.437 334 D N 0.341 120.642 120.400 -0.164 0.000 2.339 334 D HA 0.030 4.670 4.640 0.000 0.000 0.217 334 D C -0.167 176.075 176.300 -0.097 0.000 1.050 334 D CA 0.245 54.184 54.000 -0.102 0.000 0.856 334 D CB 0.297 41.049 40.800 -0.080 0.000 0.922 334 D HN 0.168 nan 8.370 nan 0.000 0.518 335 K N 1.098 121.378 120.400 -0.200 0.000 3.148 335 K HA -0.174 4.146 4.320 0.000 0.000 0.267 335 K C -0.625 176.041 176.600 0.110 0.000 0.996 335 K CA 0.540 56.787 56.287 -0.066 0.000 0.737 335 K CB -1.097 31.474 32.500 0.118 0.000 1.308 335 K HN 0.129 nan 8.250 nan 0.000 0.470 336 D N -0.593 119.739 120.400 -0.115 0.000 2.688 336 D HA 0.114 4.754 4.640 0.000 0.000 0.210 336 D C -2.360 173.667 176.300 -0.454 0.000 1.333 336 D CA -1.415 52.418 54.000 -0.278 0.000 0.920 336 D CB 1.631 42.349 40.800 -0.137 0.000 1.554 336 D HN -0.134 nan 8.370 nan 0.000 0.579 337 P HA 0.181 nan 4.420 nan 0.000 0.255 337 P C 0.605 177.391 177.300 -0.858 0.000 1.248 337 P CA -0.007 62.532 63.100 -0.935 0.000 0.807 337 P CB 0.489 31.240 31.700 -1.582 0.000 1.150 338 R N -0.440 119.750 120.500 -0.517 0.000 2.334 338 R HA 0.402 4.743 4.340 0.000 0.000 0.216 338 R C 0.816 177.030 176.300 -0.144 0.000 0.905 338 R CA 0.071 56.037 56.100 -0.222 0.000 1.064 338 R CB 0.424 30.679 30.300 -0.075 0.000 1.046 338 R HN 0.243 nan 8.270 nan 0.000 0.508 339 I N -0.401 120.079 120.570 -0.151 0.000 2.827 339 I HA 0.579 4.749 4.170 0.000 0.000 0.298 339 I C -1.969 174.104 176.117 -0.074 0.000 1.235 339 I CA -0.917 60.355 61.300 -0.046 0.000 1.021 339 I CB 2.119 40.110 38.000 -0.014 0.000 1.259 339 I HN -0.034 nan 8.210 nan 0.000 0.427 340 A N 4.236 127.051 122.820 -0.009 0.000 2.566 340 A HA 0.654 4.974 4.320 0.000 0.000 0.297 340 A C -0.612 176.980 177.584 0.013 0.000 1.059 340 A CA -0.245 51.756 52.037 -0.061 0.000 0.691 340 A CB 1.534 20.437 19.000 -0.162 0.000 1.282 340 A HN 0.827 nan 8.150 nan 0.000 0.401 341 S N 0.860 116.554 115.700 -0.011 0.000 2.584 341 S HA 0.226 4.696 4.470 0.000 0.000 0.270 341 S C 0.861 175.444 174.600 -0.029 0.000 1.346 341 S CA 0.479 58.696 58.200 0.029 0.000 1.018 341 S CB 0.109 63.291 63.200 -0.029 0.000 0.899 341 S HN 1.375 nan 8.310 nan 0.000 0.542 342 Y N 1.964 122.227 120.300 -0.062 0.000 2.224 342 Y HA -0.137 4.414 4.550 0.001 0.000 0.289 342 Y C 2.681 178.494 175.900 -0.145 0.000 1.146 342 Y CA 1.955 59.979 58.100 -0.127 0.000 1.182 342 Y CB -0.342 38.023 38.460 -0.158 0.000 0.983 342 Y HN 0.831 nan 8.280 nan 0.000 0.524 343 R N 0.101 120.509 120.500 -0.154 0.000 2.103 343 R HA -0.286 4.054 4.340 0.000 0.000 0.242 343 R C 2.335 178.478 176.300 -0.262 0.000 1.142 343 R CA 2.130 58.122 56.100 -0.180 0.000 0.960 343 R CB -0.385 29.890 30.300 -0.042 0.000 0.858 343 R HN 0.441 nan 8.270 nan 0.000 0.439 344 Q N 0.579 120.242 119.800 -0.228 0.000 2.049 344 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 344 Q C 2.094 177.904 176.000 -0.316 0.000 0.971 344 Q CA 1.671 57.341 55.803 -0.222 0.000 0.833 344 Q CB -0.215 28.413 28.738 -0.184 0.000 0.896 344 Q HN 0.494 nan 8.270 nan 0.000 0.434 345 L N 0.360 121.326 121.223 -0.429 0.000 2.046 345 L HA -0.166 4.174 4.340 0.000 0.000 0.208 345 L C 2.551 179.090 176.870 -0.552 0.000 1.077 345 L CA 1.786 56.294 54.840 -0.554 0.000 0.747 345 L CB -0.563 41.062 42.059 -0.723 0.000 0.896 345 L HN 0.418 nan 8.230 nan 0.000 0.432 346 E N -0.059 119.730 120.200 -0.686 0.000 2.110 346 E HA -0.261 4.089 4.350 0.000 0.000 0.193 346 E C 2.219 178.661 176.600 -0.263 0.000 0.988 346 E CA 1.165 57.243 56.400 -0.537 0.000 0.804 346 E CB 0.069 29.366 29.700 -0.672 0.000 0.745 346 E HN 0.509 nan 8.360 nan 0.000 0.458 347 Q N -0.252 119.416 119.800 -0.220 0.000 2.050 347 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 347 Q C 2.276 178.282 176.000 0.010 0.000 0.980 347 Q CA 1.733 57.486 55.803 -0.084 0.000 0.840 347 Q CB -0.100 28.599 28.738 -0.065 0.000 0.898 347 Q HN 0.394 nan 8.270 nan 0.000 0.424 348 M N 0.177 119.754 119.600 -0.039 0.000 2.202 348 M HA -0.194 4.286 4.480 0.000 0.000 0.262 348 M C 1.925 178.364 176.300 0.231 0.000 1.063 348 M CA 1.278 56.642 55.300 0.108 0.000 1.097 348 M CB -0.092 32.408 32.600 -0.168 0.000 1.382 348 M HN 0.194 nan 8.290 nan 0.000 0.413 349 L N -0.575 120.664 121.223 0.027 0.000 2.313 349 L HA -0.120 4.220 4.340 0.000 0.000 0.214 349 L C 1.937 178.833 176.870 0.044 0.000 1.119 349 L CA 0.563 55.429 54.840 0.044 0.000 0.809 349 L CB -0.293 41.740 42.059 -0.044 0.000 0.933 349 L HN 0.340 nan 8.230 nan 0.000 0.449 350 Q N -0.577 119.238 119.800 0.025 0.000 2.280 350 Q HA 0.138 4.478 4.340 0.000 0.000 0.201 350 Q C 1.501 177.494 176.000 -0.012 0.000 0.890 350 Q CA 0.489 56.293 55.803 0.001 0.000 0.947 350 Q CB 0.713 29.443 28.738 -0.013 0.000 1.081 350 Q HN 0.369 nan 8.270 nan 0.000 0.502 351 G N 1.048 109.860 108.800 0.019 0.000 3.393 351 G HA2 -0.006 3.954 3.960 0.000 0.000 0.255 351 G HA3 -0.006 3.954 3.960 0.000 0.000 0.255 351 G C 0.342 174.961 174.900 -0.468 0.000 1.097 351 G CA -0.545 44.441 45.100 -0.191 0.000 0.780 351 G HN 0.475 nan 8.290 nan 0.000 0.540 352 N N -0.596 117.992 118.700 -0.185 0.000 2.686 352 N HA -0.238 4.502 4.740 0.000 0.000 0.261 352 N C 0.003 175.377 175.510 -0.227 0.000 1.001 352 N CA 0.071 53.021 53.050 -0.167 0.000 0.764 352 N CB -0.447 37.937 38.487 -0.171 0.000 0.898 352 N HN 0.447 nan 8.380 nan 0.000 0.544 353 Y N -0.725 119.587 120.300 0.021 0.000 2.457 353 Y HA 0.277 4.827 4.550 0.000 0.000 0.263 353 Y C 1.924 177.753 175.900 -0.119 0.000 1.164 353 Y CA 0.784 58.880 58.100 -0.007 0.000 1.274 353 Y CB 0.769 39.273 38.460 0.074 0.000 1.097 353 Y HN 0.430 nan 8.280 nan 0.000 0.523 354 G N -1.291 107.467 108.800 -0.071 0.000 2.179 354 G HA2 -0.274 3.687 3.960 0.000 0.000 0.220 354 G HA3 -0.274 3.687 3.960 0.000 0.000 0.220 354 G C -0.320 174.241 174.900 -0.564 0.000 0.990 354 G CA -0.597 44.280 45.100 -0.372 0.000 0.646 354 G HN 0.206 nan 8.290 nan 0.000 0.517 355 Y N 1.215 121.475 120.300 -0.067 0.000 2.309 355 Y HA 0.574 5.124 4.550 0.000 0.000 0.327 355 Y C 1.033 176.907 175.900 -0.042 0.000 1.172 355 Y CA -0.131 57.950 58.100 -0.032 0.000 1.280 355 Y CB 0.859 39.356 38.460 0.063 0.000 1.234 355 Y HN 0.201 nan 8.280 nan 0.000 0.512 356 Q N 2.919 122.807 119.800 0.147 0.000 2.307 356 Q HA 0.335 4.675 4.340 0.000 0.000 0.262 356 Q C -0.396 175.660 176.000 0.093 0.000 0.961 356 Q CA -1.067 54.795 55.803 0.099 0.000 0.882 356 Q CB 1.986 30.791 28.738 0.111 0.000 1.264 356 Q HN 0.410 nan 8.270 nan 0.000 0.446 357 R N 4.105 124.640 120.500 0.058 0.000 2.216 357 R HA 0.374 4.714 4.340 0.000 0.000 0.332 357 R C -1.196 175.072 176.300 -0.053 0.000 1.056 357 R CA 0.061 56.186 56.100 0.041 0.000 0.901 357 R CB 0.024 30.379 30.300 0.090 0.000 1.039 357 R HN 0.650 nan 8.270 nan 0.000 0.456 358 L N 3.360 124.413 121.223 -0.284 0.000 2.271 358 L HA 0.608 4.949 4.340 0.000 0.000 0.265 358 L C -0.444 176.274 176.870 -0.253 0.000 1.013 358 L CA -0.995 53.593 54.840 -0.421 0.000 0.820 358 L CB 2.097 43.621 42.059 -0.892 0.000 1.352 358 L HN 0.542 nan 8.230 nan 0.000 0.443 359 W N 1.804 122.994 121.300 -0.183 0.000 2.957 359 W HA 0.303 4.963 4.660 0.000 0.000 0.336 359 W C -1.520 175.126 176.519 0.212 0.000 1.087 359 W CA -0.578 56.795 57.345 0.046 0.000 1.235 359 W CB 1.892 31.353 29.460 0.002 0.000 1.399 359 W HN 0.441 nan 8.180 nan 0.000 0.480 360 N N 4.082 122.561 118.700 -0.369 0.000 2.485 360 N HA 0.015 4.755 4.740 0.000 0.000 0.243 360 N C 0.075 175.153 175.510 -0.719 0.000 0.987 360 N CA 0.232 53.071 53.050 -0.351 0.000 0.940 360 N CB 1.141 39.393 38.487 -0.392 0.000 1.122 360 N HN 0.437 nan 8.380 nan 0.000 0.509 361 D N 2.568 122.807 120.400 -0.268 0.000 2.378 361 D HA 0.023 4.663 4.640 0.000 0.000 0.227 361 D C 1.034 177.263 176.300 -0.118 0.000 1.012 361 D CA 0.841 54.795 54.000 -0.077 0.000 0.905 361 D CB 0.585 41.497 40.800 0.187 0.000 0.895 361 D HN 0.419 nan 8.370 nan 0.000 0.532 362 K N -1.074 119.231 120.400 -0.159 0.000 2.141 362 K HA 0.038 4.359 4.320 0.000 0.000 0.202 362 K C 2.040 178.583 176.600 -0.095 0.000 1.045 362 K CA 1.202 57.438 56.287 -0.085 0.000 0.971 362 K CB -0.559 31.909 32.500 -0.053 0.000 0.795 362 K HN 0.236 nan 8.250 nan 0.000 0.459 363 T N -0.633 113.767 114.554 -0.257 0.000 3.067 363 T HA 0.041 4.392 4.350 0.000 0.000 0.261 363 T C 0.458 174.912 174.700 -0.409 0.000 1.110 363 T CA 0.095 62.010 62.100 -0.308 0.000 1.113 363 T CB -0.006 68.550 68.868 -0.520 0.000 0.917 363 T HN -0.022 nan 8.240 nan 0.000 0.499 364 K N 2.151 122.194 120.400 -0.596 0.000 3.096 364 K HA -0.119 4.202 4.320 0.000 0.000 0.266 364 K C -0.033 176.026 176.600 -0.902 0.000 1.043 364 K CA 1.286 57.114 56.287 -0.765 0.000 0.758 364 K CB -2.796 29.422 32.500 -0.470 0.000 1.260 364 K HN 0.902 nan 8.250 nan 0.000 0.481 365 T N -2.538 111.276 114.554 -1.235 0.000 2.900 365 T HA 0.703 5.053 4.350 0.000 0.000 0.303 365 T C -2.878 171.416 174.700 -0.677 0.000 1.142 365 T CA -1.732 59.909 62.100 -0.764 0.000 1.007 365 T CB 3.773 72.421 68.868 -0.367 0.000 1.156 365 T HN -0.170 nan 8.240 nan 0.000 0.490 366 P HA 0.589 nan 4.420 nan 0.000 0.284 366 P C -1.609 175.728 177.300 0.061 0.000 1.292 366 P CA -0.524 62.567 63.100 -0.015 0.000 0.800 366 P CB 0.575 32.200 31.700 -0.125 0.000 1.188 367 Y N -3.057 117.250 120.300 0.012 0.000 2.620 367 Y HA 0.567 5.118 4.550 0.000 0.000 0.331 367 Y C -1.956 174.042 175.900 0.162 0.000 1.173 367 Y CA -1.309 56.805 58.100 0.024 0.000 1.076 367 Y CB 0.187 38.572 38.460 -0.125 0.000 1.336 367 Y HN 0.096 nan 8.280 nan 0.000 0.459 368 L N 3.252 124.568 121.223 0.156 0.000 2.325 368 L HA 0.569 4.909 4.340 0.000 0.000 0.278 368 L C -1.324 175.728 176.870 0.302 0.000 1.023 368 L CA -1.133 53.783 54.840 0.127 0.000 0.811 368 L CB 1.830 43.866 42.059 -0.038 0.000 1.249 368 L HN 0.776 nan 8.230 nan 0.000 0.431 369 Y N 2.189 122.628 120.300 0.231 0.000 2.373 369 Y HA 0.350 4.900 4.550 0.000 0.000 0.336 369 Y C -0.888 175.193 175.900 0.302 0.000 0.979 369 Y CA -0.875 57.416 58.100 0.318 0.000 1.080 369 Y CB 1.100 39.733 38.460 0.288 0.000 1.190 369 Y HN 0.491 nan 8.280 nan 0.000 0.446 370 H N 6.200 125.114 119.070 -0.260 0.000 2.673 370 H HA 0.515 5.071 4.556 0.000 0.000 0.293 370 H C 0.202 175.105 175.328 -0.707 0.000 1.065 370 H CA 0.532 56.355 56.048 -0.374 0.000 1.236 370 H CB 1.504 31.139 29.762 -0.213 0.000 1.389 370 H HN 0.987 nan 8.280 nan 0.000 0.481 371 A N 4.298 126.618 122.820 -0.833 0.000 1.845 371 A HA -0.209 4.111 4.320 0.000 0.000 0.215 371 A C 2.194 179.684 177.584 -0.156 0.000 1.195 371 A CA 1.484 53.185 52.037 -0.560 0.000 0.616 371 A CB -0.313 18.526 19.000 -0.269 0.000 0.832 371 A HN 0.822 nan 8.150 nan 0.000 0.443 372 Q N -0.578 119.161 119.800 -0.101 0.000 2.062 372 Q HA -0.238 4.102 4.340 0.000 0.000 0.209 372 Q C 1.161 177.228 176.000 0.112 0.000 0.996 372 Q CA 1.874 57.704 55.803 0.046 0.000 0.859 372 Q CB -0.309 28.486 28.738 0.094 0.000 0.920 372 Q HN 0.675 nan 8.270 nan 0.000 0.415 373 N N -1.180 117.658 118.700 0.231 0.000 2.280 373 N HA 0.154 4.894 4.740 0.000 0.000 0.192 373 N C -0.191 175.334 175.510 0.025 0.000 1.109 373 N CA 0.723 53.789 53.050 0.027 0.000 0.855 373 N CB 1.195 39.565 38.487 -0.195 0.000 0.974 373 N HN 0.354 nan 8.380 nan 0.000 0.482 374 G N 0.858 109.692 108.800 0.056 0.000 2.359 374 G HA2 -0.228 3.733 3.960 0.000 0.000 0.298 374 G HA3 -0.228 3.733 3.960 0.000 0.000 0.298 374 G C -0.807 174.177 174.900 0.140 0.000 1.030 374 G CA -0.001 45.159 45.100 0.100 0.000 1.149 374 G HN 0.114 nan 8.290 nan 0.000 0.512 375 L N -0.350 120.995 121.223 0.204 0.000 2.341 375 L HA 0.941 5.281 4.340 0.000 0.000 0.267 375 L C -0.152 177.024 176.870 0.509 0.000 1.009 375 L CA -1.831 53.202 54.840 0.321 0.000 0.819 375 L CB 1.888 44.153 42.059 0.344 0.000 1.323 375 L HN 0.293 nan 8.230 nan 0.000 0.425 376 F N 1.777 121.931 119.950 0.341 0.000 2.574 376 F HA 0.767 5.294 4.527 0.000 0.000 0.313 376 F C -1.331 174.682 175.800 0.354 0.000 1.130 376 F CA -0.671 57.525 58.000 0.326 0.000 0.936 376 F CB 1.691 40.763 39.000 0.119 0.000 1.219 376 F HN 0.094 nan 8.300 nan 0.000 0.445 377 V N 4.342 124.000 119.914 -0.425 0.000 2.531 377 V HA 0.466 4.586 4.120 0.000 0.000 0.301 377 V C -0.426 175.383 176.094 -0.476 0.000 1.034 377 V CA -0.709 61.428 62.300 -0.271 0.000 0.865 377 V CB 1.791 33.514 31.823 -0.166 0.000 0.995 377 V HN 0.841 nan 8.190 nan 0.000 0.424 378 T N 5.387 119.823 114.554 -0.196 0.000 2.771 378 T HA 0.746 5.096 4.350 0.000 0.000 0.281 378 T C -0.907 173.903 174.700 0.184 0.000 0.982 378 T CA -0.174 61.901 62.100 -0.042 0.000 0.978 378 T CB 0.401 69.341 68.868 0.119 0.000 0.930 378 T HN 0.801 nan 8.240 nan 0.000 0.447 379 Y N 1.573 121.862 120.300 -0.018 0.000 2.744 379 Y HA 0.811 5.361 4.550 0.001 0.000 0.330 379 Y C -1.540 174.354 175.900 -0.011 0.000 1.263 379 Y CA -1.587 56.495 58.100 -0.029 0.000 1.065 379 Y CB 0.529 38.968 38.460 -0.035 0.000 1.306 379 Y HN 0.489 nan 8.280 nan 0.000 0.459 380 D N 0.203 120.505 120.400 -0.165 0.000 2.419 380 D HA 0.536 5.177 4.640 0.000 0.000 0.234 380 D C -1.383 174.601 176.300 -0.527 0.000 1.014 380 D CA -0.105 53.674 54.000 -0.368 0.000 0.919 380 D CB 1.960 42.658 40.800 -0.169 0.000 1.366 380 D HN 0.741 nan 8.370 nan 0.000 0.490 381 D N -0.981 118.962 120.400 -0.762 0.000 2.895 381 D HA 0.409 5.049 4.640 0.000 0.000 0.320 381 D C 0.340 176.091 176.300 -0.916 0.000 1.249 381 D CA -0.734 52.793 54.000 -0.787 0.000 0.997 381 D CB 0.205 40.894 40.800 -0.184 0.000 1.430 381 D HN 0.283 nan 8.370 nan 0.000 0.558 382 A N -0.490 122.011 122.820 -0.532 0.000 2.019 382 A HA -0.170 4.150 4.320 0.000 0.000 0.219 382 A C 1.877 179.460 177.584 -0.001 0.000 1.164 382 A CA 2.023 53.934 52.037 -0.209 0.000 0.644 382 A CB -0.896 18.032 19.000 -0.120 0.000 0.805 382 A HN 0.641 nan 8.150 nan 0.000 0.449 383 E N 0.103 120.269 120.200 -0.057 0.000 2.046 383 E HA -0.137 4.213 4.350 0.000 0.000 0.190 383 E C 2.287 179.026 176.600 0.231 0.000 0.982 383 E CA 1.242 57.634 56.400 -0.015 0.000 0.800 383 E CB -0.070 29.509 29.700 -0.202 0.000 0.756 383 E HN 0.744 nan 8.360 nan 0.000 0.449 384 S N -0.019 115.872 115.700 0.319 0.000 2.419 384 S HA -0.115 4.356 4.470 0.000 0.000 0.233 384 S C 1.709 176.578 174.600 0.448 0.000 1.016 384 S CA 0.563 59.050 58.200 0.478 0.000 0.974 384 S CB -0.412 62.898 63.200 0.183 0.000 0.786 384 S HN 0.183 nan 8.310 nan 0.000 0.492 385 F N 2.223 122.264 119.950 0.152 0.000 2.502 385 F HA 0.283 4.811 4.527 0.000 0.000 0.298 385 F C 2.225 178.041 175.800 0.027 0.000 1.111 385 F CA -0.193 57.885 58.000 0.130 0.000 1.445 385 F CB -0.666 38.413 39.000 0.132 0.000 1.081 385 F HN 0.264 nan 8.300 nan 0.000 0.558 386 K N -0.741 119.641 120.400 -0.031 0.000 2.026 386 K HA -0.189 4.131 4.320 0.000 0.000 0.208 386 K C 1.972 178.380 176.600 -0.320 0.000 1.048 386 K CA 1.672 57.608 56.287 -0.586 0.000 0.929 386 K CB -0.431 31.633 32.500 -0.726 0.000 0.713 386 K HN 0.198 nan 8.250 nan 0.000 0.439 387 Y N 1.301 121.661 120.300 0.101 0.000 2.163 387 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 387 Y C 2.220 178.225 175.900 0.175 0.000 1.136 387 Y CA 1.248 59.448 58.100 0.165 0.000 1.147 387 Y CB -0.180 38.405 38.460 0.208 0.000 0.987 387 Y HN -0.056 nan 8.280 nan 0.000 0.509 388 K N -0.077 120.498 120.400 0.292 0.000 2.057 388 K HA -0.162 4.158 4.320 0.000 0.000 0.207 388 K C 2.382 179.141 176.600 0.265 0.000 1.049 388 K CA 1.167 57.592 56.287 0.230 0.000 0.931 388 K CB -0.395 32.229 32.500 0.207 0.000 0.714 388 K HN 0.289 nan 8.250 nan 0.000 0.440 389 A N 1.650 124.570 122.820 0.168 0.000 1.902 389 A HA -0.217 4.103 4.320 0.000 0.000 0.217 389 A C 2.039 179.785 177.584 0.271 0.000 1.181 389 A CA 1.692 53.798 52.037 0.115 0.000 0.623 389 A CB -0.355 18.501 19.000 -0.240 0.000 0.818 389 A HN 0.227 nan 8.150 nan 0.000 0.443 390 K N -1.869 118.649 120.400 0.197 0.000 2.097 390 K HA -0.185 4.135 4.320 0.000 0.000 0.205 390 K C 1.887 178.663 176.600 0.294 0.000 1.050 390 K CA 1.584 58.006 56.287 0.224 0.000 0.938 390 K CB -0.368 32.229 32.500 0.161 0.000 0.718 390 K HN 0.533 nan 8.250 nan 0.000 0.442 391 Y N 1.186 121.610 120.300 0.208 0.000 2.181 391 Y HA -0.186 4.364 4.550 0.001 0.000 0.288 391 Y C 1.751 177.764 175.900 0.189 0.000 1.146 391 Y CA 1.646 59.868 58.100 0.204 0.000 1.164 391 Y CB -0.038 38.520 38.460 0.164 0.000 0.982 391 Y HN 0.012 nan 8.280 nan 0.000 0.515 392 I N 0.197 120.998 120.570 0.385 0.000 2.163 392 I HA -0.368 3.803 4.170 0.000 0.000 0.243 392 I C 2.338 178.554 176.117 0.165 0.000 1.085 392 I CA 1.740 63.209 61.300 0.282 0.000 1.347 392 I CB -0.359 37.882 38.000 0.402 0.000 1.044 392 I HN 0.211 nan 8.210 nan 0.000 0.408 393 K N 0.245 120.787 120.400 0.237 0.000 2.001 393 K HA -0.206 4.114 4.320 0.000 0.000 0.208 393 K C 2.168 178.816 176.600 0.080 0.000 1.048 393 K CA 1.414 57.800 56.287 0.166 0.000 0.932 393 K CB -0.242 32.397 32.500 0.231 0.000 0.715 393 K HN 0.377 nan 8.250 nan 0.000 0.437 394 Q N 0.372 120.210 119.800 0.063 0.000 2.124 394 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 394 Q C 1.764 177.726 176.000 -0.064 0.000 0.977 394 Q CA 1.044 56.852 55.803 0.008 0.000 0.850 394 Q CB 0.162 28.912 28.738 0.019 0.000 0.901 394 Q HN 0.249 nan 8.270 nan 0.000 0.429 395 Q N 0.083 119.787 119.800 -0.159 0.000 2.403 395 Q HA 0.010 4.351 4.340 0.000 0.000 0.203 395 Q C -0.340 175.623 176.000 -0.061 0.000 0.932 395 Q CA 0.210 55.904 55.803 -0.181 0.000 0.945 395 Q CB 0.576 29.077 28.738 -0.396 0.000 1.045 395 Q HN 0.396 nan 8.270 nan 0.000 0.511 396 Q N 0.586 120.374 119.800 -0.021 0.000 2.452 396 Q HA -0.191 4.150 4.340 0.000 0.000 0.318 396 Q C -0.635 175.376 176.000 0.019 0.000 1.386 396 Q CA 0.278 56.086 55.803 0.007 0.000 0.872 396 Q CB -1.828 26.917 28.738 0.011 0.000 1.151 396 Q HN 0.362 nan 8.270 nan 0.000 0.417 397 L N -1.629 119.609 121.223 0.024 0.000 2.439 397 L HA 0.294 4.634 4.340 0.000 0.000 0.259 397 L C 1.848 178.735 176.870 0.028 0.000 1.129 397 L CA 0.372 55.239 54.840 0.046 0.000 0.803 397 L CB 0.272 42.377 42.059 0.078 0.000 1.161 397 L HN 0.358 nan 8.230 nan 0.000 0.462 398 G N -0.251 108.585 108.800 0.061 0.000 2.422 398 G HA2 0.299 4.260 3.960 0.000 0.000 0.218 398 G HA3 0.299 4.260 3.960 0.000 0.000 0.218 398 G C 0.582 175.418 174.900 -0.106 0.000 1.140 398 G CA 0.823 45.972 45.100 0.083 0.000 0.775 398 G HN 0.941 nan 8.290 nan 0.000 0.545 399 G N -2.103 106.611 108.800 -0.143 0.000 2.398 399 G HA2 0.380 4.340 3.960 0.000 0.000 0.251 399 G HA3 0.380 4.340 3.960 0.000 0.000 0.251 399 G C -1.714 173.149 174.900 -0.062 0.000 1.277 399 G CA 0.160 45.119 45.100 -0.235 0.000 0.927 399 G HN 0.841 nan 8.290 nan 0.000 0.477 400 V N 1.205 121.124 119.914 0.008 0.000 2.914 400 V HA 0.892 5.013 4.120 0.000 0.000 0.314 400 V C -0.560 175.591 176.094 0.094 0.000 1.084 400 V CA -0.718 61.662 62.300 0.133 0.000 0.963 400 V CB 1.812 33.807 31.823 0.285 0.000 1.025 400 V HN 1.133 nan 8.190 nan 0.000 0.432 401 M N 6.403 126.088 119.600 0.141 0.000 2.572 401 M HA 0.697 5.177 4.480 0.000 0.000 0.299 401 M C -2.115 174.362 176.300 0.295 0.000 1.205 401 M CA -0.549 54.818 55.300 0.111 0.000 0.876 401 M CB 2.064 34.734 32.600 0.118 0.000 1.728 401 M HN 0.784 nan 8.290 nan 0.000 0.458 402 F N 1.467 121.494 119.950 0.128 0.000 2.641 402 F HA 0.713 5.240 4.527 0.000 0.000 0.308 402 F C -2.165 173.691 175.800 0.093 0.000 1.105 402 F CA -1.108 56.906 58.000 0.024 0.000 0.964 402 F CB 1.091 39.813 39.000 -0.464 0.000 1.294 402 F HN 0.692 nan 8.300 nan 0.000 0.442 403 W N 5.610 126.980 121.300 0.116 0.000 2.411 403 W HA 0.582 5.242 4.660 0.000 0.000 0.317 403 W C -1.938 174.677 176.519 0.159 0.000 1.030 403 W CA -0.698 56.690 57.345 0.071 0.000 1.239 403 W CB 1.461 30.837 29.460 -0.140 0.000 1.304 403 W HN 1.024 nan 8.180 nan 0.000 0.437 404 H N 2.118 120.949 119.070 -0.398 0.000 2.985 404 H HA 0.378 4.934 4.556 0.000 0.000 0.360 404 H C 0.541 175.685 175.328 -0.306 0.000 1.221 404 H CA -0.941 54.753 56.048 -0.590 0.000 1.121 404 H CB 1.263 30.174 29.762 -1.418 0.000 1.854 404 H HN 0.268 nan 8.280 nan 0.000 0.551 405 L N 0.768 121.955 121.223 -0.060 0.000 2.064 405 L HA -0.169 4.172 4.340 0.000 0.000 0.216 405 L C 2.439 178.868 176.870 -0.735 0.000 1.077 405 L CA 1.958 56.759 54.840 -0.065 0.000 0.766 405 L CB -0.603 41.566 42.059 0.184 0.000 0.890 405 L HN 1.039 nan 8.230 nan 0.000 0.435 406 G N -1.477 106.777 108.800 -0.911 0.000 2.708 406 G HA2 -0.165 3.796 3.960 0.000 0.000 0.210 406 G HA3 -0.165 3.796 3.960 0.000 0.000 0.210 406 G C 1.329 175.835 174.900 -0.657 0.000 1.141 406 G CA 0.114 44.488 45.100 -1.209 0.000 0.788 406 G HN 0.471 nan 8.290 nan 0.000 0.531 407 Q N -0.416 119.021 119.800 -0.605 0.000 2.282 407 Q HA 0.107 4.447 4.340 0.000 0.000 0.206 407 Q C 0.163 176.179 176.000 0.026 0.000 0.878 407 Q CA -0.480 55.173 55.803 -0.250 0.000 0.944 407 Q CB 0.596 29.185 28.738 -0.248 0.000 1.100 407 Q HN 0.266 nan 8.270 nan 0.000 0.509 408 D N 1.690 122.140 120.400 0.084 0.000 2.360 408 D HA -0.021 4.619 4.640 0.000 0.000 0.242 408 D C -0.068 176.292 176.300 0.099 0.000 1.184 408 D CA -0.105 53.951 54.000 0.093 0.000 0.930 408 D CB 0.683 41.576 40.800 0.155 0.000 1.161 408 D HN 0.097 nan 8.370 nan 0.000 0.447 409 N N 0.734 119.517 118.700 0.139 0.000 2.294 409 N HA 0.005 4.746 4.740 0.000 0.000 0.248 409 N C 0.744 176.326 175.510 0.120 0.000 1.300 409 N CA -0.336 52.783 53.050 0.116 0.000 0.925 409 N CB 0.278 38.838 38.487 0.121 0.000 1.188 409 N HN 0.239 nan 8.380 nan 0.000 0.512 410 R N -0.467 120.095 120.500 0.104 0.000 2.127 410 R HA 0.006 4.347 4.340 0.000 0.000 0.238 410 R C 0.627 176.998 176.300 0.117 0.000 1.134 410 R CA 1.335 57.510 56.100 0.125 0.000 0.975 410 R CB -0.562 29.789 30.300 0.085 0.000 0.865 410 R HN 0.601 nan 8.270 nan 0.000 0.447 411 N N -0.292 118.460 118.700 0.085 0.000 2.467 411 N HA 0.054 4.794 4.740 0.000 0.000 0.184 411 N C 0.283 175.838 175.510 0.074 0.000 1.106 411 N CA 1.091 54.182 53.050 0.068 0.000 0.892 411 N CB 0.490 39.002 38.487 0.041 0.000 0.969 411 N HN 0.419 nan 8.380 nan 0.000 0.454 412 G N 1.510 110.368 108.800 0.097 0.000 2.225 412 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 412 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 412 G C 0.433 175.338 174.900 0.008 0.000 1.060 412 G CA 0.338 45.495 45.100 0.095 0.000 0.833 412 G HN 0.211 nan 8.290 nan 0.000 0.498 413 D N -0.190 120.191 120.400 -0.033 0.000 2.144 413 D HA -0.051 4.589 4.640 0.000 0.000 0.199 413 D C 2.734 178.902 176.300 -0.219 0.000 0.984 413 D CA 0.990 54.930 54.000 -0.101 0.000 0.834 413 D CB 0.011 40.773 40.800 -0.063 0.000 0.955 413 D HN 0.560 nan 8.370 nan 0.000 0.465 414 L N 0.093 121.100 121.223 -0.359 0.000 2.027 414 L HA -0.135 4.205 4.340 0.000 0.000 0.206 414 L C 2.420 179.131 176.870 -0.265 0.000 1.074 414 L CA 0.463 55.002 54.840 -0.502 0.000 0.745 414 L CB -0.411 40.928 42.059 -1.199 0.000 0.898 414 L HN 0.085 nan 8.230 nan 0.000 0.433 415 L N 0.564 121.706 121.223 -0.136 0.000 2.042 415 L HA -0.159 4.182 4.340 0.000 0.000 0.210 415 L C 2.631 179.463 176.870 -0.064 0.000 1.076 415 L CA 2.066 56.897 54.840 -0.014 0.000 0.749 415 L CB -0.780 41.362 42.059 0.138 0.000 0.893 415 L HN 0.146 nan 8.230 nan 0.000 0.432 416 A N -0.468 122.296 122.820 -0.093 0.000 1.933 416 A HA -0.104 4.216 4.320 0.000 0.000 0.218 416 A C 2.466 179.871 177.584 -0.298 0.000 1.175 416 A CA 1.893 53.851 52.037 -0.132 0.000 0.628 416 A CB -1.181 17.759 19.000 -0.099 0.000 0.814 416 A HN 0.614 nan 8.150 nan 0.000 0.444 417 A N -0.070 122.504 122.820 -0.409 0.000 1.865 417 A HA -0.090 4.231 4.320 0.000 0.000 0.217 417 A C 2.182 179.031 177.584 -1.226 0.000 1.191 417 A CA 1.592 53.112 52.037 -0.861 0.000 0.623 417 A CB -0.733 17.904 19.000 -0.604 0.000 0.826 417 A HN 0.476 nan 8.150 nan 0.000 0.444 418 L N -0.523 120.322 121.223 -0.630 0.000 2.012 418 L HA -0.250 4.091 4.340 0.000 0.000 0.210 418 L C 2.464 179.098 176.870 -0.394 0.000 1.073 418 L CA 2.036 56.578 54.840 -0.496 0.000 0.748 418 L CB -0.687 41.255 42.059 -0.195 0.000 0.891 418 L HN 0.598 nan 8.230 nan 0.000 0.431 419 D N -0.157 120.136 120.400 -0.179 0.000 2.144 419 D HA -0.244 4.396 4.640 0.000 0.000 0.199 419 D C 2.325 178.571 176.300 -0.090 0.000 0.984 419 D CA 1.125 55.120 54.000 -0.008 0.000 0.834 419 D CB 0.028 40.839 40.800 0.019 0.000 0.955 419 D HN 0.083 nan 8.370 nan 0.000 0.465 420 R N -1.092 119.228 120.500 -0.300 0.000 2.073 420 R HA -0.187 4.154 4.340 0.000 0.000 0.234 420 R C 1.875 178.030 176.300 -0.242 0.000 1.134 420 R CA 1.351 57.282 56.100 -0.282 0.000 0.952 420 R CB -0.437 29.606 30.300 -0.428 0.000 0.850 420 R HN 0.282 nan 8.270 nan 0.000 0.433 421 Y N -0.420 119.550 120.300 -0.550 0.000 2.333 421 Y HA -0.138 4.412 4.550 0.000 0.000 0.290 421 Y C 1.886 177.675 175.900 -0.185 0.000 1.144 421 Y CA 0.656 58.359 58.100 -0.660 0.000 1.228 421 Y CB -0.469 37.531 38.460 -0.766 0.000 0.985 421 Y HN 0.065 nan 8.280 nan 0.000 0.542 422 F N -0.676 119.358 119.950 0.140 0.000 2.446 422 F HA 0.066 4.593 4.527 0.000 0.000 0.292 422 F C 1.581 177.452 175.800 0.119 0.000 1.096 422 F CA 0.588 58.668 58.000 0.133 0.000 1.438 422 F CB -0.268 38.787 39.000 0.093 0.000 1.107 422 F HN 0.033 nan 8.300 nan 0.000 0.546 423 N N -0.494 118.367 118.700 0.268 0.000 2.166 423 N HA 0.244 4.984 4.740 0.000 0.000 0.213 423 N C 0.304 175.903 175.510 0.148 0.000 1.222 423 N CA 0.241 53.404 53.050 0.189 0.000 0.900 423 N CB 0.639 39.218 38.487 0.155 0.000 1.055 423 N HN -0.002 nan 8.380 nan 0.000 0.515 424 A N 0.774 123.686 122.820 0.153 0.000 2.409 424 A HA 0.606 4.926 4.320 0.000 0.000 0.262 424 A C 1.310 178.992 177.584 0.162 0.000 1.113 424 A CA -0.039 52.083 52.037 0.141 0.000 0.790 424 A CB 0.583 19.663 19.000 0.134 0.000 1.046 424 A HN 0.208 nan 8.150 nan 0.000 0.496 425 A N 2.032 124.921 122.820 0.115 0.000 2.015 425 A HA -0.041 4.280 4.320 0.000 0.000 0.219 425 A C 1.212 178.852 177.584 0.092 0.000 1.163 425 A CA 1.661 53.755 52.037 0.095 0.000 0.646 425 A CB -0.351 18.690 19.000 0.068 0.000 0.806 425 A HN 0.860 nan 8.150 nan 0.000 0.448 426 D N -2.674 117.791 120.400 0.107 0.000 2.358 426 D HA 0.113 4.753 4.640 0.000 0.000 0.224 426 D C -0.121 176.266 176.300 0.144 0.000 1.123 426 D CA -0.325 53.732 54.000 0.096 0.000 0.833 426 D CB -0.498 40.349 40.800 0.078 0.000 0.946 426 D HN 0.404 nan 8.370 nan 0.000 0.505 427 Y N 1.005 121.336 120.300 0.051 0.000 2.341 427 Y HA 0.471 5.021 4.550 0.001 0.000 0.338 427 Y C -1.626 174.299 175.900 0.041 0.000 0.965 427 Y CA -1.549 56.587 58.100 0.060 0.000 1.108 427 Y CB 1.754 40.284 38.460 0.116 0.000 1.180 427 Y HN -0.155 nan 8.280 nan 0.000 0.458 428 D N 4.578 124.578 120.400 -0.667 0.000 2.476 428 D HA 0.163 4.803 4.640 0.000 0.000 0.251 428 D C -0.765 175.151 176.300 -0.640 0.000 1.291 428 D CA -0.576 53.137 54.000 -0.479 0.000 0.939 428 D CB 0.842 41.511 40.800 -0.218 0.000 1.221 428 D HN 0.680 nan 8.370 nan 0.000 0.567 429 D N 1.404 121.460 120.400 -0.574 0.000 2.368 429 D HA -0.033 4.607 4.640 0.000 0.000 0.218 429 D C 1.320 177.524 176.300 -0.159 0.000 1.112 429 D CA 0.155 53.926 54.000 -0.381 0.000 0.834 429 D CB -0.055 40.608 40.800 -0.229 0.000 0.953 429 D HN 0.205 nan 8.370 nan 0.000 0.505 430 S N 0.169 115.795 115.700 -0.123 0.000 2.420 430 S HA -0.256 4.214 4.470 0.000 0.000 0.237 430 S C 1.515 176.093 174.600 -0.038 0.000 1.023 430 S CA 0.903 59.072 58.200 -0.052 0.000 0.991 430 S CB -0.361 62.814 63.200 -0.041 0.000 0.792 430 S HN 0.187 nan 8.310 nan 0.000 0.488 431 Q N 0.277 120.041 119.800 -0.061 0.000 2.247 431 Q HA 0.413 4.753 4.340 0.000 0.000 0.204 431 Q C -0.153 175.837 176.000 -0.017 0.000 0.872 431 Q CA -0.252 55.532 55.803 -0.031 0.000 0.951 431 Q CB -0.051 28.665 28.738 -0.037 0.000 1.099 431 Q HN 0.522 nan 8.270 nan 0.000 0.501 432 L N 2.777 123.978 121.223 -0.037 0.000 2.477 432 L HA 0.063 4.403 4.340 0.000 0.000 0.272 432 L C -0.001 176.931 176.870 0.105 0.000 1.157 432 L CA 0.371 55.203 54.840 -0.013 0.000 0.889 432 L CB 0.392 42.381 42.059 -0.116 0.000 1.158 432 L HN -0.070 nan 8.230 nan 0.000 0.473 433 D N 5.456 125.962 120.400 0.178 0.000 2.325 433 D HA 0.030 4.670 4.640 0.000 0.000 0.251 433 D C 0.834 177.335 176.300 0.334 0.000 1.196 433 D CA -0.339 53.784 54.000 0.205 0.000 0.866 433 D CB 1.054 41.946 40.800 0.153 0.000 1.101 433 D HN 0.546 nan 8.370 nan 0.000 0.476 434 M N 2.546 122.313 119.600 0.278 0.000 2.686 434 M HA 0.115 4.595 4.480 0.000 0.000 0.246 434 M C 1.285 177.680 176.300 0.158 0.000 1.096 434 M CA 0.329 55.834 55.300 0.342 0.000 1.076 434 M CB -1.399 31.398 32.600 0.329 0.000 1.504 434 M HN 0.655 nan 8.290 nan 0.000 0.524 435 G N 0.744 109.594 108.800 0.084 0.000 2.741 435 G HA2 -0.229 3.731 3.960 0.000 0.000 0.222 435 G HA3 -0.229 3.731 3.960 0.000 0.000 0.222 435 G C 0.218 175.066 174.900 -0.086 0.000 1.364 435 G CA 0.103 45.207 45.100 0.005 0.000 0.866 435 G HN 0.421 nan 8.290 nan 0.000 0.555 436 T N -1.575 112.933 114.554 -0.077 0.000 3.228 436 T HA 0.605 4.956 4.350 0.000 0.000 0.278 436 T C 1.228 175.862 174.700 -0.109 0.000 1.014 436 T CA 1.031 63.072 62.100 -0.099 0.000 0.904 436 T CB 0.462 69.301 68.868 -0.048 0.000 1.110 436 T HN 1.937 nan 8.240 nan 0.000 0.541 437 G N 1.587 110.309 108.800 -0.129 0.000 2.614 437 G HA2 0.464 4.424 3.960 0.000 0.000 0.239 437 G HA3 0.464 4.424 3.960 0.000 0.000 0.239 437 G C -0.023 174.839 174.900 -0.064 0.000 1.240 437 G CA -0.802 44.275 45.100 -0.039 0.000 0.842 437 G HN 0.595 nan 8.290 nan 0.000 0.584 438 L N 0.984 122.228 121.223 0.036 0.000 2.462 438 L HA 0.237 4.577 4.340 0.000 0.000 0.272 438 L C 0.776 177.739 176.870 0.155 0.000 1.166 438 L CA -0.471 54.402 54.840 0.055 0.000 0.880 438 L CB 0.324 42.421 42.059 0.063 0.000 1.142 438 L HN 0.358 nan 8.230 nan 0.000 0.473 439 R N 1.947 122.513 120.500 0.109 0.000 2.500 439 R HA 0.246 4.587 4.340 0.000 0.000 0.277 439 R C -0.730 175.722 176.300 0.253 0.000 1.026 439 R CA -0.562 55.679 56.100 0.234 0.000 1.058 439 R CB 0.496 30.873 30.300 0.129 0.000 1.078 439 R HN 0.308 nan 8.270 nan 0.000 0.509 440 Y N 0.407 120.836 120.300 0.216 0.000 2.402 440 Y HA 0.064 4.614 4.550 0.000 0.000 0.333 440 Y C 1.067 177.037 175.900 0.116 0.000 1.076 440 Y CA 0.717 58.921 58.100 0.173 0.000 1.299 440 Y CB 1.086 39.659 38.460 0.187 0.000 1.197 440 Y HN 0.602 nan 8.280 nan 0.000 0.517 441 T N 4.435 118.741 114.554 -0.413 0.000 3.134 441 T HA 0.267 4.617 4.350 0.000 0.000 0.260 441 T C 0.626 175.121 174.700 -0.342 0.000 1.027 441 T CA 0.257 62.196 62.100 -0.268 0.000 0.913 441 T CB -0.981 67.780 68.868 -0.179 0.000 1.046 441 T HN 0.912 nan 8.240 nan 0.000 0.553 442 G N 0.866 109.288 108.800 -0.629 0.000 2.491 442 G HA2 0.446 4.406 3.960 0.000 0.000 0.238 442 G HA3 0.446 4.406 3.960 0.000 0.000 0.238 442 G C -0.848 173.991 174.900 -0.102 0.000 1.277 442 G CA -0.045 44.860 45.100 -0.326 0.000 0.851 442 G HN 0.357 nan 8.290 nan 0.000 0.573 443 V N 1.432 121.253 119.914 -0.155 0.000 2.569 443 V HA 0.692 4.813 4.120 0.000 0.000 0.301 443 V C 0.651 176.610 176.094 -0.225 0.000 1.044 443 V CA -0.270 61.951 62.300 -0.132 0.000 0.874 443 V CB 1.710 33.455 31.823 -0.131 0.000 1.002 443 V HN 1.087 nan 8.190 nan 0.000 0.424 444 G N 4.222 112.899 108.800 -0.205 0.000 2.417 444 G HA2 0.606 4.566 3.960 0.000 0.000 0.334 444 G HA3 0.606 4.566 3.960 0.000 0.000 0.334 444 G C -1.466 173.172 174.900 -0.437 0.000 1.150 444 G CA -1.537 43.328 45.100 -0.392 0.000 0.923 444 G HN 0.511 nan 8.290 nan 0.000 0.485 445 P HA -0.105 nan 4.420 nan 0.000 0.227 445 P C 1.383 178.498 177.300 -0.308 0.000 1.145 445 P CA 1.410 64.174 63.100 -0.560 0.000 0.769 445 P CB 0.242 31.452 31.700 -0.817 0.000 0.769 446 G N 0.315 108.985 108.800 -0.217 0.000 2.796 446 G HA2 -0.074 3.886 3.960 0.000 0.000 0.210 446 G HA3 -0.074 3.886 3.960 0.000 0.000 0.210 446 G C 0.856 175.739 174.900 -0.028 0.000 1.146 446 G CA -0.072 44.995 45.100 -0.055 0.000 0.779 446 G HN 0.392 nan 8.290 nan 0.000 0.535 447 N N 0.553 119.222 118.700 -0.052 0.000 2.610 447 N HA 0.195 4.935 4.740 0.000 0.000 0.307 447 N C -0.297 175.182 175.510 -0.051 0.000 1.813 447 N CA -0.326 52.708 53.050 -0.026 0.000 0.901 447 N CB -0.185 38.310 38.487 0.012 0.000 1.354 447 N HN 0.067 nan 8.380 nan 0.000 0.491 448 L N 1.011 122.192 121.223 -0.070 0.000 2.452 448 L HA 0.392 4.732 4.340 0.000 0.000 0.267 448 L C -1.692 175.141 176.870 -0.061 0.000 1.188 448 L CA -1.507 53.284 54.840 -0.081 0.000 0.821 448 L CB 0.306 42.310 42.059 -0.090 0.000 1.102 448 L HN 0.086 nan 8.230 nan 0.000 0.470 449 P HA 0.155 nan 4.420 nan 0.000 0.277 449 P C -0.608 176.658 177.300 -0.057 0.000 1.240 449 P CA -0.546 62.524 63.100 -0.049 0.000 0.798 449 P CB 0.996 32.670 31.700 -0.043 0.000 0.979 450 I N 2.607 123.145 120.570 -0.053 0.000 2.683 450 I HA 0.088 4.259 4.170 0.000 0.000 0.286 450 I C 1.019 177.106 176.117 -0.049 0.000 1.175 450 I CA 0.865 62.130 61.300 -0.059 0.000 1.429 450 I CB -0.659 37.311 38.000 -0.050 0.000 1.371 450 I HN 0.394 nan 8.210 nan 0.000 0.569 451 M N 4.745 124.314 119.600 -0.053 0.000 2.658 451 M HA 0.425 4.905 4.480 0.000 0.000 0.295 451 M C -0.566 175.718 176.300 -0.026 0.000 1.248 451 M CA -0.600 54.680 55.300 -0.035 0.000 0.843 451 M CB 2.735 35.314 32.600 -0.034 0.000 1.749 451 M HN 0.410 nan 8.290 nan 0.000 0.464 452 T N 1.225 115.774 114.554 -0.008 0.000 2.879 452 T HA 0.835 5.186 4.350 0.000 0.000 0.290 452 T C -1.347 173.366 174.700 0.022 0.000 0.993 452 T CA -0.694 61.407 62.100 0.002 0.000 0.975 452 T CB 1.633 70.502 68.868 0.001 0.000 0.981 452 T HN 0.745 nan 8.240 nan 0.000 0.439 453 A N 4.052 126.893 122.820 0.035 0.000 2.612 453 A HA 0.876 5.196 4.320 0.000 0.000 0.293 453 A C -3.117 174.507 177.584 0.067 0.000 1.075 453 A CA -1.694 50.377 52.037 0.058 0.000 0.680 453 A CB 0.774 19.819 19.000 0.076 0.000 1.279 453 A HN 0.560 nan 8.150 nan 0.000 0.411 454 P HA 0.380 nan 4.420 nan 0.000 0.267 454 P C 0.056 177.416 177.300 0.101 0.000 1.200 454 P CA 0.307 63.458 63.100 0.085 0.000 0.772 454 P CB 0.628 32.390 31.700 0.103 0.000 0.855 455 A N 3.059 125.936 122.820 0.094 0.000 2.483 455 A HA 0.109 4.429 4.320 0.000 0.000 0.238 455 A C -0.247 177.424 177.584 0.145 0.000 1.070 455 A CA -0.121 51.989 52.037 0.122 0.000 0.770 455 A CB -0.530 18.530 19.000 0.100 0.000 1.008 455 A HN 0.575 nan 8.150 nan 0.000 0.497 456 Y N 2.053 122.372 120.300 0.031 0.000 2.597 456 Y HA 0.336 4.886 4.550 0.000 0.000 0.336 456 Y C -0.222 175.722 175.900 0.073 0.000 1.216 456 Y CA 0.369 58.432 58.100 -0.061 0.000 1.463 456 Y CB 0.501 38.747 38.460 -0.358 0.000 1.303 456 Y HN 0.352 nan 8.280 nan 0.000 0.576 457 V N 8.928 128.463 119.914 -0.632 0.000 2.349 457 V HA 0.296 4.416 4.120 0.000 0.000 0.284 457 V C -2.247 173.390 176.094 -0.762 0.000 1.014 457 V CA -2.071 59.933 62.300 -0.494 0.000 0.826 457 V CB 1.183 32.900 31.823 -0.178 0.000 1.009 457 V HN 0.741 nan 8.190 nan 0.000 0.431 458 P HA 0.219 nan 4.420 nan 0.000 0.265 458 P C 1.047 178.260 177.300 -0.146 0.000 1.187 458 P CA 1.401 64.332 63.100 -0.281 0.000 0.766 458 P CB 0.667 32.347 31.700 -0.033 0.000 0.820 459 G N 1.126 109.899 108.800 -0.046 0.000 2.175 459 G HA2 -0.202 3.759 3.960 0.000 0.000 0.244 459 G HA3 -0.202 3.759 3.960 0.000 0.000 0.244 459 G C 0.304 175.167 174.900 -0.062 0.000 0.982 459 G CA 0.060 45.143 45.100 -0.028 0.000 0.641 459 G HN 0.611 nan 8.290 nan 0.000 0.527 460 T N 1.589 116.071 114.554 -0.119 0.000 2.909 460 T HA 0.581 4.932 4.350 0.000 0.000 0.286 460 T C 0.183 174.766 174.700 -0.196 0.000 1.002 460 T CA 0.449 62.403 62.100 -0.244 0.000 1.074 460 T CB 1.572 70.154 68.868 -0.476 0.000 0.984 460 T HN 0.170 nan 8.240 nan 0.000 0.495 461 T N 3.312 117.723 114.554 -0.240 0.000 2.758 461 T HA 0.450 4.800 4.350 0.000 0.000 0.285 461 T C -0.918 173.618 174.700 -0.272 0.000 0.981 461 T CA -0.325 61.713 62.100 -0.103 0.000 0.965 461 T CB 0.115 68.979 68.868 -0.006 0.000 0.927 461 T HN 0.371 nan 8.240 nan 0.000 0.448 462 Y N 1.391 121.696 120.300 0.008 0.000 2.361 462 Y HA 0.614 5.164 4.550 0.000 0.000 0.332 462 Y C 0.649 176.439 175.900 -0.183 0.000 1.101 462 Y CA -0.983 57.088 58.100 -0.048 0.000 1.137 462 Y CB 1.091 39.563 38.460 0.020 0.000 1.207 462 Y HN 0.766 nan 8.280 nan 0.000 0.463 463 A N 2.196 124.997 122.820 -0.032 0.000 2.257 463 A HA 0.309 4.629 4.320 0.000 0.000 0.289 463 A C -0.225 177.282 177.584 -0.129 0.000 1.095 463 A CA -0.774 51.177 52.037 -0.143 0.000 0.836 463 A CB 0.394 19.318 19.000 -0.127 0.000 1.111 463 A HN 0.797 nan 8.150 nan 0.000 0.497 464 Q N -0.534 119.187 119.800 -0.131 0.000 2.349 464 Q HA 0.344 4.685 4.340 0.000 0.000 0.287 464 Q C 1.134 177.083 176.000 -0.084 0.000 1.044 464 Q CA 1.299 57.033 55.803 -0.116 0.000 0.918 464 Q CB 0.134 28.846 28.738 -0.042 0.000 1.242 464 Q HN 1.850 nan 8.270 nan 0.000 0.405 465 G N 1.921 110.662 108.800 -0.099 0.000 2.184 465 G HA2 -0.337 3.624 3.960 0.000 0.000 0.264 465 G HA3 -0.337 3.624 3.960 0.000 0.000 0.264 465 G C 0.232 175.129 174.900 -0.005 0.000 0.975 465 G CA 0.143 45.218 45.100 -0.042 0.000 0.642 465 G HN 1.044 nan 8.290 nan 0.000 0.536 466 A N -0.325 122.489 122.820 -0.009 0.000 2.483 466 A HA 0.639 4.959 4.320 0.000 0.000 0.238 466 A C 0.331 178.011 177.584 0.160 0.000 1.070 466 A CA 0.535 52.634 52.037 0.103 0.000 0.770 466 A CB 0.329 19.457 19.000 0.214 0.000 1.008 466 A HN 1.007 nan 8.150 nan 0.000 0.497 467 L N 2.098 123.433 121.223 0.187 0.000 2.362 467 L HA 0.661 5.001 4.340 0.000 0.000 0.275 467 L C -0.353 176.616 176.870 0.166 0.000 0.998 467 L CA -0.747 54.208 54.840 0.192 0.000 0.820 467 L CB 1.961 44.093 42.059 0.121 0.000 1.270 467 L HN 0.721 nan 8.230 nan 0.000 0.415 468 V N -0.255 119.741 119.914 0.136 0.000 3.114 468 V HA 0.808 4.928 4.120 0.000 0.000 0.308 468 V C -0.358 175.811 176.094 0.126 0.000 1.168 468 V CA -0.667 61.664 62.300 0.053 0.000 1.015 468 V CB 2.074 33.797 31.823 -0.166 0.000 1.050 468 V HN 0.739 nan 8.190 nan 0.000 0.433 469 S N 2.033 117.821 115.700 0.146 0.000 2.525 469 S HA 0.862 5.332 4.470 0.000 0.000 0.290 469 S C -1.044 173.736 174.600 0.299 0.000 1.152 469 S CA -0.554 57.768 58.200 0.203 0.000 1.072 469 S CB 1.324 64.588 63.200 0.108 0.000 1.027 469 S HN 1.814 nan 8.310 nan 0.000 0.500 470 Y N 1.146 121.576 120.300 0.216 0.000 2.314 470 Y HA 0.235 4.786 4.550 0.000 0.000 0.317 470 Y C -0.563 175.509 175.900 0.287 0.000 1.234 470 Y CA -0.402 57.775 58.100 0.128 0.000 1.111 470 Y CB 0.923 39.259 38.460 -0.207 0.000 1.283 470 Y HN 0.960 nan 8.280 nan 0.000 0.418 471 Q N 4.449 124.052 119.800 -0.327 0.000 2.453 471 Q HA -0.247 4.093 4.340 0.000 0.000 0.294 471 Q C 1.014 177.028 176.000 0.024 0.000 1.295 471 Q CA 1.481 57.161 55.803 -0.204 0.000 0.853 471 Q CB -1.617 26.950 28.738 -0.285 0.000 1.193 471 Q HN 1.667 nan 8.270 nan 0.000 0.461 472 G N -2.152 106.603 108.800 -0.076 0.000 2.195 472 G HA2 -0.320 3.640 3.960 0.000 0.000 0.246 472 G HA3 -0.320 3.640 3.960 0.000 0.000 0.246 472 G C -0.292 174.244 174.900 -0.607 0.000 0.984 472 G CA 0.324 45.232 45.100 -0.320 0.000 0.633 472 G HN 0.366 nan 8.290 nan 0.000 0.525 473 Y N -1.234 119.030 120.300 -0.061 0.000 2.634 473 Y HA 0.685 5.235 4.550 0.001 0.000 0.340 473 Y C 0.243 175.991 175.900 -0.253 0.000 1.058 473 Y CA -1.183 56.737 58.100 -0.300 0.000 1.081 473 Y CB 2.029 40.023 38.460 -0.775 0.000 1.295 473 Y HN 0.093 nan 8.280 nan 0.000 0.487 474 V N 1.166 120.974 119.914 -0.177 0.000 2.435 474 V HA 0.339 4.460 4.120 0.000 0.000 0.290 474 V C -1.301 174.679 176.094 -0.190 0.000 1.030 474 V CA -0.867 61.398 62.300 -0.058 0.000 0.881 474 V CB 0.748 32.553 31.823 -0.031 0.000 0.983 474 V HN 0.650 nan 8.190 nan 0.000 0.445 475 W N 2.585 123.884 121.300 -0.001 0.000 2.761 475 W HA 0.730 5.390 4.660 0.000 0.000 0.340 475 W C -0.162 176.483 176.519 0.210 0.000 1.072 475 W CA -0.588 56.785 57.345 0.047 0.000 1.215 475 W CB 1.428 30.825 29.460 -0.106 0.000 1.420 475 W HN 0.422 nan 8.180 nan 0.000 0.519 476 Q N 1.148 121.221 119.800 0.454 0.000 2.365 476 Q HA 0.511 4.851 4.340 0.000 0.000 0.269 476 Q C -0.214 175.829 176.000 0.073 0.000 1.061 476 Q CA -0.610 55.354 55.803 0.268 0.000 0.816 476 Q CB 1.945 30.745 28.738 0.102 0.000 1.325 476 Q HN 0.545 nan 8.270 nan 0.000 0.446 477 T N 0.392 114.764 114.554 -0.302 0.000 2.897 477 T HA 0.307 4.658 4.350 0.000 0.000 0.294 477 T C 0.375 174.800 174.700 -0.458 0.000 1.004 477 T CA -0.509 61.134 62.100 -0.761 0.000 1.106 477 T CB 1.090 69.387 68.868 -0.952 0.000 0.949 477 T HN 0.686 nan 8.240 nan 0.000 0.520 478 K N 1.265 121.317 120.400 -0.580 0.000 2.367 478 K HA 0.247 4.567 4.320 0.000 0.000 0.194 478 K C -0.295 176.330 176.600 0.041 0.000 1.027 478 K CA -0.236 55.929 56.287 -0.204 0.000 1.075 478 K CB 0.240 32.712 32.500 -0.047 0.000 0.845 478 K HN 0.843 nan 8.250 nan 0.000 0.529 479 W N -1.377 119.834 121.300 -0.148 0.000 2.959 479 W HA 0.601 5.262 4.660 0.001 0.000 0.358 479 W C -0.387 176.049 176.519 -0.138 0.000 1.228 479 W CA -1.488 55.791 57.345 -0.111 0.000 1.183 479 W CB -0.122 29.293 29.460 -0.075 0.000 1.467 479 W HN -0.162 nan 8.180 nan 0.000 0.578 480 G N -0.751 108.167 108.800 0.196 0.000 2.557 480 G HA2 0.426 4.386 3.960 0.000 0.000 0.292 480 G HA3 0.426 4.386 3.960 0.000 0.000 0.292 480 G C -1.081 173.889 174.900 0.116 0.000 1.237 480 G CA -0.612 44.489 45.100 0.002 0.000 0.978 480 G HN 0.994 nan 8.290 nan 0.000 0.498 481 Y N -2.370 117.960 120.300 0.050 0.000 3.305 481 Y HA -0.156 4.394 4.550 0.001 0.000 0.212 481 Y C 0.640 176.576 175.900 0.061 0.000 1.248 481 Y CA -0.317 57.815 58.100 0.053 0.000 1.359 481 Y CB -1.764 36.734 38.460 0.063 0.000 1.407 481 Y HN 0.192 nan 8.280 nan 0.000 0.572 482 I N 1.156 121.761 120.570 0.059 0.000 2.436 482 I HA 0.059 4.229 4.170 0.000 0.000 0.289 482 I C 1.449 177.674 176.117 0.180 0.000 1.083 482 I CA 0.818 62.121 61.300 0.006 0.000 1.372 482 I CB 0.772 38.559 38.000 -0.356 0.000 1.408 482 I HN 0.417 nan 8.210 nan 0.000 0.516 483 T N 0.510 115.179 114.554 0.192 0.000 3.044 483 T HA 0.151 4.501 4.350 0.000 0.000 0.260 483 T C 0.671 175.521 174.700 0.250 0.000 1.019 483 T CA -0.319 61.915 62.100 0.222 0.000 0.921 483 T CB 0.039 68.999 68.868 0.154 0.000 1.053 483 T HN 0.522 nan 8.240 nan 0.000 0.533 484 S N 1.067 116.909 115.700 0.237 0.000 2.687 484 S HA 0.836 5.307 4.470 0.000 0.000 0.283 484 S C 0.232 174.917 174.600 0.143 0.000 1.170 484 S CA -0.792 57.512 58.200 0.173 0.000 1.008 484 S CB 1.321 64.586 63.200 0.109 0.000 1.026 484 S HN 0.587 nan 8.310 nan 0.000 0.541 485 A N 1.536 124.230 122.820 -0.209 0.000 2.304 485 A HA 0.724 5.044 4.320 0.000 0.000 0.271 485 A C -2.608 174.279 177.584 -1.160 0.000 1.091 485 A CA -1.843 49.581 52.037 -1.021 0.000 0.812 485 A CB -0.732 17.699 19.000 -0.949 0.000 1.056 485 A HN 0.669 nan 8.150 nan 0.000 0.489 486 P HA 0.506 nan 4.420 nan 0.000 0.272 486 P C 0.720 177.166 177.300 -1.424 0.000 1.230 486 P CA 1.021 62.865 63.100 -2.094 0.000 0.788 486 P CB 1.043 30.950 31.700 -2.988 0.000 0.949 487 G N 0.219 108.237 108.800 -1.304 0.000 2.286 487 G HA2 -0.093 3.867 3.960 0.000 0.000 0.118 487 G HA3 -0.093 3.867 3.960 0.000 0.000 0.118 487 G C 0.435 175.235 174.900 -0.166 0.000 1.267 487 G CA 0.137 44.901 45.100 -0.561 0.000 1.171 487 G HN 0.437 nan 8.290 nan 0.000 0.465 488 S N 0.330 115.999 115.700 -0.053 0.000 2.660 488 S HA 0.312 4.782 4.470 0.000 0.000 0.223 488 S C 0.345 174.965 174.600 0.034 0.000 0.963 488 S CA 1.148 59.366 58.200 0.029 0.000 0.932 488 S CB 0.025 63.250 63.200 0.041 0.000 0.775 488 S HN 0.736 nan 8.310 nan 0.000 0.531 489 D N 2.132 122.529 120.400 -0.006 0.000 2.304 489 D HA 0.267 4.908 4.640 0.000 0.000 0.250 489 D C 1.300 177.653 176.300 0.089 0.000 1.107 489 D CA 0.209 54.234 54.000 0.043 0.000 0.885 489 D CB 1.406 42.222 40.800 0.027 0.000 1.192 489 D HN 0.132 nan 8.370 nan 0.000 0.436 490 S N 2.769 118.557 115.700 0.145 0.000 2.440 490 S HA -0.198 4.272 4.470 0.000 0.000 0.238 490 S C 1.950 176.604 174.600 0.090 0.000 1.010 490 S CA 0.715 59.044 58.200 0.216 0.000 0.972 490 S CB -0.391 63.013 63.200 0.340 0.000 0.774 490 S HN 0.526 nan 8.310 nan 0.000 0.501 491 A N 0.579 123.315 122.820 -0.139 0.000 1.930 491 A HA 0.152 4.472 4.320 0.000 0.000 0.217 491 A C 0.579 177.654 177.584 -0.848 0.000 1.175 491 A CA 0.350 51.836 52.037 -0.918 0.000 0.627 491 A CB -0.559 17.985 19.000 -0.760 0.000 0.815 491 A HN 0.702 nan 8.150 nan 0.000 0.443 492 W N -1.094 119.998 121.300 -0.348 0.000 2.469 492 W HA 0.570 5.230 4.660 0.000 0.000 0.320 492 W C -0.522 176.026 176.519 0.047 0.000 1.086 492 W CA -0.822 56.406 57.345 -0.195 0.000 1.211 492 W CB 1.191 30.482 29.460 -0.281 0.000 1.298 492 W HN 0.106 nan 8.180 nan 0.000 0.525 493 L N 4.354 125.781 121.223 0.339 0.000 2.287 493 L HA 0.403 4.743 4.340 0.000 0.000 0.287 493 L C 0.160 177.139 176.870 0.181 0.000 1.022 493 L CA -1.038 53.938 54.840 0.226 0.000 0.814 493 L CB 0.852 42.963 42.059 0.087 0.000 1.217 493 L HN 0.348 nan 8.230 nan 0.000 0.420 494 K N 4.130 124.492 120.400 -0.064 0.000 2.402 494 K HA 0.184 4.504 4.320 0.000 0.000 0.285 494 K C 0.503 176.889 176.600 -0.355 0.000 1.054 494 K CA 0.425 56.347 56.287 -0.609 0.000 1.001 494 K CB 0.511 32.437 32.500 -0.957 0.000 0.946 494 K HN 0.709 nan 8.250 nan 0.000 0.473 495 V N 0.880 120.630 119.914 -0.273 0.000 3.612 495 V HA 0.439 4.559 4.120 0.000 0.000 0.268 495 V C 0.507 176.514 176.094 -0.145 0.000 1.365 495 V CA 0.433 62.634 62.300 -0.165 0.000 1.044 495 V CB 0.462 32.239 31.823 -0.076 0.000 0.820 495 V HN 0.706 nan 8.190 nan 0.000 0.444 496 G N -0.098 108.610 108.800 -0.154 0.000 2.649 496 G HA2 0.646 4.607 3.960 0.000 0.000 0.290 496 G HA3 0.646 4.607 3.960 0.000 0.000 0.290 496 G C -1.603 173.249 174.900 -0.079 0.000 1.426 496 G CA -1.174 43.866 45.100 -0.099 0.000 0.794 496 G HN 0.184 nan 8.290 nan 0.000 0.483 497 R N -0.575 119.861 120.500 -0.107 0.000 2.532 497 R HA 0.606 4.947 4.340 0.000 0.000 0.295 497 R C -0.576 175.611 176.300 -0.190 0.000 0.968 497 R CA -0.695 55.274 56.100 -0.218 0.000 0.916 497 R CB 2.372 32.546 30.300 -0.211 0.000 1.124 497 R HN 0.278 nan 8.270 nan 0.000 0.463 498 V N 2.904 122.671 119.914 -0.245 0.000 2.498 498 V HA 0.253 4.373 4.120 0.000 0.000 0.279 498 V C 0.766 176.774 176.094 -0.144 0.000 1.048 498 V CA -0.298 61.909 62.300 -0.155 0.000 0.967 498 V CB 1.292 33.030 31.823 -0.142 0.000 0.988 498 V HN 0.965 nan 8.190 nan 0.000 0.473 499 A N 0.000 122.763 122.820 -0.095 0.000 2.254 499 A HA 0.000 4.320 4.320 0.000 0.000 0.244 499 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 499 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 499 A HN 0.000 nan 8.150 nan 0.000 0.486