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 1ur9_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 NWEYPQAAEV 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 WLKVGRVR 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 0.000 174.624 174.600 0.040 0.000 1.055 2 S CA 0.000 58.225 58.200 0.042 0.000 1.107 2 S CB 0.000 63.227 63.200 0.046 0.000 0.593 3 T N 2.376 116.950 114.554 0.034 0.000 2.871 3 T HA 0.271 4.621 4.350 0.001 0.000 0.296 3 T C 0.641 175.355 174.700 0.023 0.000 0.998 3 T CA 0.223 62.342 62.100 0.032 0.000 1.162 3 T CB -0.090 68.798 68.868 0.034 0.000 0.947 3 T HN 0.627 nan 8.240 nan 0.000 0.536 4 R N 2.625 123.140 120.500 0.025 0.000 2.585 4 R HA 0.003 4.344 4.340 0.001 0.000 0.275 4 R C 0.108 176.381 176.300 -0.046 0.000 1.018 4 R CA -0.053 56.052 56.100 0.008 0.000 1.072 4 R CB 0.345 30.660 30.300 0.026 0.000 0.953 4 R HN 0.393 nan 8.270 nan 0.000 0.419 5 K N 2.401 122.705 120.400 -0.159 0.000 2.218 5 K HA 0.185 4.506 4.320 0.001 0.000 0.276 5 K C -0.263 176.179 176.600 -0.263 0.000 1.022 5 K CA -0.166 55.916 56.287 -0.342 0.000 0.946 5 K CB 1.566 33.508 32.500 -0.930 0.000 1.000 5 K HN 0.709 nan 8.250 nan 0.000 0.468 6 A N 1.852 124.525 122.820 -0.245 0.000 2.407 6 A HA 0.327 4.647 4.320 0.001 0.000 0.248 6 A C -0.280 177.202 177.584 -0.171 0.000 1.082 6 A CA -0.408 51.504 52.037 -0.209 0.000 0.785 6 A CB 0.402 19.096 19.000 -0.509 0.000 1.020 6 A HN 0.360 nan 8.150 nan 0.000 0.489 7 V N 4.157 124.052 119.914 -0.032 0.000 2.385 7 V HA 0.251 4.371 4.120 0.001 0.000 0.277 7 V C -0.583 175.521 176.094 0.018 0.000 1.012 7 V CA 0.080 62.424 62.300 0.074 0.000 0.832 7 V CB 0.641 32.578 31.823 0.190 0.000 1.028 7 V HN 0.704 nan 8.190 nan 0.000 0.436 8 I N 4.029 124.516 120.570 -0.139 0.000 2.330 8 I HA 0.568 4.739 4.170 0.001 0.000 0.286 8 I C 0.872 176.601 176.117 -0.647 0.000 1.025 8 I CA -0.151 60.963 61.300 -0.310 0.000 1.197 8 I CB 1.552 39.307 38.000 -0.409 0.000 1.358 8 I HN 0.632 nan 8.210 nan 0.000 0.467 9 G N 5.710 114.031 108.800 -0.798 0.000 2.370 9 G HA2 0.455 4.416 3.960 0.001 0.000 0.317 9 G HA3 0.455 4.416 3.960 0.001 0.000 0.317 9 G C -0.976 173.511 174.900 -0.687 0.000 1.162 9 G CA -0.294 43.922 45.100 -1.474 0.000 0.922 9 G HN 0.339 nan 8.290 nan 0.000 0.454 10 Y N 0.990 120.954 120.300 -0.560 0.000 2.397 10 Y HA 0.281 4.831 4.550 0.001 0.000 0.335 10 Y C -0.149 175.571 175.900 -0.300 0.000 1.213 10 Y CA 0.365 58.281 58.100 -0.307 0.000 1.391 10 Y CB 1.106 39.454 38.460 -0.187 0.000 1.293 10 Y HN 0.528 nan 8.280 nan 0.000 0.557 11 Y N 5.260 125.416 120.300 -0.240 0.000 2.363 11 Y HA 0.350 4.900 4.550 0.001 0.000 0.325 11 Y C -1.805 173.844 175.900 -0.420 0.000 0.984 11 Y CA -1.984 56.000 58.100 -0.193 0.000 1.248 11 Y CB 0.300 38.752 38.460 -0.013 0.000 1.116 11 Y HN 0.488 nan 8.280 nan 0.000 0.470 12 F N 8.412 127.586 119.950 -1.293 0.000 2.415 12 F HA 0.646 5.174 4.527 0.000 0.000 0.348 12 F C -1.348 173.854 175.800 -0.996 0.000 1.119 12 F CA -1.408 55.831 58.000 -1.270 0.000 1.069 12 F CB 0.723 38.834 39.000 -1.483 0.000 1.124 12 F HN 0.476 nan 8.300 nan 0.000 0.472 13 I N 8.863 128.543 120.570 -1.484 0.000 2.500 13 I HA 0.420 4.591 4.170 0.001 0.000 0.286 13 I C -2.669 172.909 176.117 -0.898 0.000 1.063 13 I CA -2.510 58.184 61.300 -1.011 0.000 1.062 13 I CB 1.841 39.603 38.000 -0.397 0.000 1.223 13 I HN 0.420 nan 8.210 nan 0.000 0.435 14 P HA 0.097 nan 4.420 nan 0.000 0.266 14 P C 0.638 177.875 177.300 -0.105 0.000 1.193 14 P CA 0.054 62.915 63.100 -0.399 0.000 0.770 14 P CB 0.629 32.200 31.700 -0.214 0.000 0.836 15 T N 1.060 115.634 114.554 0.032 0.000 2.699 15 T HA -0.229 4.122 4.350 0.001 0.000 0.268 15 T C 1.619 176.371 174.700 0.087 0.000 1.036 15 T CA 2.068 64.243 62.100 0.126 0.000 1.147 15 T CB -0.730 68.247 68.868 0.181 0.000 0.862 15 T HN 0.530 nan 8.240 nan 0.000 0.446 16 N N 0.719 119.452 118.700 0.054 0.000 2.223 16 N HA -0.084 4.657 4.740 0.001 0.000 0.185 16 N C 1.945 177.488 175.510 0.055 0.000 1.016 16 N CA 1.175 54.256 53.050 0.050 0.000 0.863 16 N CB -0.133 38.375 38.487 0.034 0.000 0.983 16 N HN 0.476 nan 8.380 nan 0.000 0.429 17 Q N -0.510 119.317 119.800 0.045 0.000 2.172 17 Q HA 0.013 4.354 4.340 0.001 0.000 0.200 17 Q C 1.910 178.016 176.000 0.176 0.000 0.964 17 Q CA 0.767 56.620 55.803 0.083 0.000 0.855 17 Q CB 0.133 28.899 28.738 0.048 0.000 0.918 17 Q HN 0.507 nan 8.270 nan 0.000 0.444 18 I N 1.093 121.754 120.570 0.152 0.000 2.163 18 I HA -0.258 3.912 4.170 0.001 0.000 0.240 18 I C 1.549 177.749 176.117 0.139 0.000 1.081 18 I CA 0.783 62.183 61.300 0.167 0.000 1.353 18 I CB -0.281 37.804 38.000 0.142 0.000 1.054 18 I HN 0.189 nan 8.210 nan 0.000 0.407 19 N N 1.166 119.925 118.700 0.097 0.000 2.348 19 N HA -0.137 4.603 4.740 0.001 0.000 0.185 19 N C 0.683 176.241 175.510 0.079 0.000 1.019 19 N CA 1.025 54.117 53.050 0.070 0.000 0.880 19 N CB -0.331 38.190 38.487 0.057 0.000 0.965 19 N HN 0.418 nan 8.380 nan 0.000 0.437 20 N N -0.388 118.372 118.700 0.100 0.000 2.351 20 N HA -0.027 4.713 4.740 0.001 0.000 0.254 20 N C -0.716 174.856 175.510 0.103 0.000 1.241 20 N CA -0.300 52.797 53.050 0.079 0.000 0.883 20 N CB 0.301 38.817 38.487 0.048 0.000 1.202 20 N HN 0.188 nan 8.380 nan 0.000 0.512 21 Y N 2.257 122.574 120.300 0.028 0.000 2.810 21 Y HA 0.002 4.552 4.550 0.000 0.000 0.332 21 Y C 0.582 176.500 175.900 0.030 0.000 1.243 21 Y CA 0.895 59.019 58.100 0.040 0.000 1.537 21 Y CB 0.440 38.932 38.460 0.053 0.000 1.265 21 Y HN -0.096 nan 8.280 nan 0.000 0.572 22 T N 5.035 119.244 114.554 -0.574 0.000 2.932 22 T HA 0.319 4.669 4.350 0.001 0.000 0.318 22 T C -0.420 173.928 174.700 -0.586 0.000 1.265 22 T CA -0.708 61.139 62.100 -0.421 0.000 1.036 22 T CB 1.185 69.940 68.868 -0.188 0.000 1.209 22 T HN 0.752 nan 8.240 nan 0.000 0.484 23 E N 1.764 121.744 120.200 -0.366 0.000 2.548 23 E HA 0.144 4.495 4.350 0.001 0.000 0.206 23 E C 0.594 177.103 176.600 -0.151 0.000 1.005 23 E CA 0.035 56.278 56.400 -0.263 0.000 0.951 23 E CB 0.638 30.250 29.700 -0.148 0.000 1.035 23 E HN 0.730 nan 8.360 nan 0.000 0.470 24 T N -2.208 112.266 114.554 -0.134 0.000 3.231 24 T HA 0.128 4.479 4.350 0.001 0.000 0.292 24 T C -0.175 174.480 174.700 -0.075 0.000 1.001 24 T CA -0.485 61.562 62.100 -0.087 0.000 0.920 24 T CB 0.352 69.181 68.868 -0.064 0.000 1.140 24 T HN -0.140 nan 8.240 nan 0.000 0.525 25 D N 1.616 121.964 120.400 -0.087 0.000 2.319 25 D HA 0.185 4.825 4.640 0.001 0.000 0.237 25 D C 1.220 177.485 176.300 -0.058 0.000 1.353 25 D CA -0.083 53.879 54.000 -0.063 0.000 0.992 25 D CB 1.639 42.406 40.800 -0.055 0.000 1.368 25 D HN 0.167 nan 8.370 nan 0.000 0.564 26 T N -0.755 113.773 114.554 -0.043 0.000 3.007 26 T HA -0.139 4.211 4.350 0.001 0.000 0.270 26 T C 1.730 176.423 174.700 -0.011 0.000 1.107 26 T CA 1.308 63.393 62.100 -0.024 0.000 1.118 26 T CB -0.106 68.753 68.868 -0.014 0.000 0.889 26 T HN 0.225 nan 8.240 nan 0.000 0.506 27 S N 0.462 116.151 115.700 -0.017 0.000 2.481 27 S HA 0.030 4.500 4.470 0.001 0.000 0.231 27 S C 1.781 176.375 174.600 -0.010 0.000 0.996 27 S CA 0.501 58.694 58.200 -0.012 0.000 0.942 27 S CB -0.502 62.690 63.200 -0.013 0.000 0.768 27 S HN 0.414 nan 8.310 nan 0.000 0.520 28 V N 0.353 120.256 119.914 -0.017 0.000 2.627 28 V HA 0.291 4.412 4.120 0.001 0.000 0.239 28 V C 0.538 176.628 176.094 -0.007 0.000 1.077 28 V CA 0.456 62.748 62.300 -0.015 0.000 1.103 28 V CB 0.330 32.136 31.823 -0.028 0.000 0.802 28 V HN 0.405 nan 8.190 nan 0.000 0.482 29 V N 1.720 121.620 119.914 -0.023 0.000 2.340 29 V HA 0.300 4.420 4.120 0.001 0.000 0.277 29 V C -1.882 174.231 176.094 0.033 0.000 1.017 29 V CA -0.937 61.367 62.300 0.007 0.000 0.820 29 V CB 1.312 33.091 31.823 -0.073 0.000 1.028 29 V HN 0.281 nan 8.190 nan 0.000 0.436 30 P HA -0.107 nan 4.420 nan 0.000 0.216 30 P C 0.215 177.633 177.300 0.197 0.000 1.150 30 P CA 1.428 64.595 63.100 0.111 0.000 0.837 30 P CB 0.181 31.951 31.700 0.118 0.000 0.786 31 F N 0.275 120.284 119.950 0.098 0.000 2.809 31 F HA 0.370 4.897 4.527 0.000 0.000 0.369 31 F C -2.558 173.399 175.800 0.262 0.000 1.225 31 F CA -2.765 55.333 58.000 0.162 0.000 1.201 31 F CB 1.035 40.153 39.000 0.196 0.000 1.527 31 F HN -0.195 nan 8.300 nan 0.000 0.565 32 P HA 0.044 nan 4.420 nan 0.000 0.272 32 P C 0.943 178.367 177.300 0.207 0.000 1.230 32 P CA -0.054 63.174 63.100 0.213 0.000 0.788 32 P CB 1.946 33.615 31.700 -0.051 0.000 0.949 33 V N 1.375 121.487 119.914 0.329 0.000 2.688 33 V HA -0.224 3.897 4.120 0.001 0.000 0.256 33 V C 2.578 178.705 176.094 0.054 0.000 1.084 33 V CA 2.535 64.906 62.300 0.118 0.000 1.103 33 V CB -1.689 30.180 31.823 0.077 0.000 0.688 33 V HN 0.725 nan 8.190 nan 0.000 0.480 34 S N 0.570 116.301 115.700 0.053 0.000 2.469 34 S HA -0.196 4.275 4.470 0.001 0.000 0.238 34 S C 1.656 176.210 174.600 -0.077 0.000 0.998 34 S CA 1.417 59.613 58.200 -0.006 0.000 0.957 34 S CB -0.625 62.568 63.200 -0.012 0.000 0.764 34 S HN 0.590 nan 8.310 nan 0.000 0.514 35 N N 1.536 120.132 118.700 -0.173 0.000 2.381 35 N HA 0.146 4.887 4.740 0.001 0.000 0.182 35 N C 0.182 175.633 175.510 -0.098 0.000 1.025 35 N CA 0.615 53.497 53.050 -0.280 0.000 0.888 35 N CB -0.424 37.561 38.487 -0.837 0.000 0.965 35 N HN 0.556 nan 8.380 nan 0.000 0.438 36 I N 1.784 122.347 120.570 -0.012 0.000 2.278 36 I HA 0.047 4.217 4.170 0.001 0.000 0.296 36 I C 0.624 176.745 176.117 0.006 0.000 1.121 36 I CA -0.396 60.935 61.300 0.052 0.000 1.267 36 I CB 0.036 38.090 38.000 0.090 0.000 1.447 36 I HN 0.015 nan 8.210 nan 0.000 0.509 37 T N 3.047 117.591 114.554 -0.017 0.000 2.788 37 T HA 0.264 4.614 4.350 0.001 0.000 0.280 37 T C -1.770 172.856 174.700 -0.124 0.000 0.984 37 T CA -1.624 60.431 62.100 -0.077 0.000 0.972 37 T CB 1.109 69.936 68.868 -0.068 0.000 1.039 37 T HN 0.206 nan 8.240 nan 0.000 0.530 38 P HA -0.048 nan 4.420 nan 0.000 0.216 38 P C 1.697 178.928 177.300 -0.116 0.000 1.150 38 P CA 1.563 64.420 63.100 -0.404 0.000 0.837 38 P CB -0.355 30.950 31.700 -0.659 0.000 0.786 39 A N 0.128 122.899 122.820 -0.082 0.000 1.883 39 A HA -0.250 4.070 4.320 0.001 0.000 0.217 39 A C 2.058 179.649 177.584 0.011 0.000 1.186 39 A CA 1.939 53.962 52.037 -0.022 0.000 0.624 39 A CB -1.052 17.936 19.000 -0.020 0.000 0.822 39 A HN 0.178 nan 8.150 nan 0.000 0.444 40 K N -0.375 120.037 120.400 0.020 0.000 2.155 40 K HA 0.064 4.384 4.320 0.001 0.000 0.203 40 K C 2.228 178.877 176.600 0.082 0.000 1.052 40 K CA 0.871 57.196 56.287 0.063 0.000 0.948 40 K CB -0.285 32.268 32.500 0.088 0.000 0.728 40 K HN 0.428 nan 8.250 nan 0.000 0.448 41 A N 2.147 125.007 122.820 0.066 0.000 1.972 41 A HA -0.180 4.140 4.320 0.001 0.000 0.219 41 A C 1.778 179.414 177.584 0.087 0.000 1.169 41 A CA 1.415 53.506 52.037 0.090 0.000 0.635 41 A CB -0.244 18.827 19.000 0.118 0.000 0.810 41 A HN 0.198 nan 8.150 nan 0.000 0.446 42 K N -0.561 119.884 120.400 0.075 0.000 2.365 42 K HA -0.068 4.252 4.320 0.001 0.000 0.199 42 K C 1.802 178.446 176.600 0.072 0.000 1.045 42 K CA 1.053 57.381 56.287 0.069 0.000 0.962 42 K CB -0.056 32.478 32.500 0.058 0.000 0.759 42 K HN 0.619 nan 8.250 nan 0.000 0.469 43 Q N 0.188 120.038 119.800 0.083 0.000 2.432 43 Q HA 0.093 4.434 4.340 0.001 0.000 0.205 43 Q C 0.047 176.126 176.000 0.132 0.000 0.945 43 Q CA 0.307 56.168 55.803 0.098 0.000 0.924 43 Q CB 0.265 29.058 28.738 0.091 0.000 1.016 43 Q HN 0.191 nan 8.270 nan 0.000 0.503 44 L N -0.317 120.982 121.223 0.126 0.000 2.334 44 L HA 0.243 4.583 4.340 0.001 0.000 0.272 44 L C 1.167 178.087 176.870 0.083 0.000 1.020 44 L CA -0.254 54.665 54.840 0.132 0.000 0.812 44 L CB 1.644 43.781 42.059 0.130 0.000 1.264 44 L HN 0.025 nan 8.230 nan 0.000 0.439 45 T N -3.506 111.101 114.554 0.088 0.000 3.000 45 T HA 0.230 4.580 4.350 0.001 0.000 0.248 45 T C 0.258 174.891 174.700 -0.112 0.000 1.034 45 T CA 0.201 62.316 62.100 0.025 0.000 1.060 45 T CB 0.047 68.983 68.868 0.113 0.000 0.983 45 T HN 0.529 nan 8.240 nan 0.000 0.482 46 H N -0.532 118.509 119.070 -0.049 0.000 2.894 46 H HA 0.684 5.240 4.556 0.000 0.000 0.367 46 H C -1.353 173.911 175.328 -0.105 0.000 1.144 46 H CA -0.907 55.102 56.048 -0.065 0.000 1.180 46 H CB 1.663 31.354 29.762 -0.118 0.000 1.758 46 H HN 0.149 nan 8.280 nan 0.000 0.541 47 I N 2.286 122.895 120.570 0.065 0.000 2.418 47 I HA 0.242 4.412 4.170 0.001 0.000 0.287 47 I C -0.631 175.490 176.117 0.007 0.000 1.008 47 I CA -0.842 60.461 61.300 0.004 0.000 1.104 47 I CB 1.353 39.397 38.000 0.073 0.000 1.264 47 I HN 0.496 nan 8.210 nan 0.000 0.438 48 N N 6.640 125.239 118.700 -0.168 0.000 2.527 48 N HA 0.198 4.938 4.740 0.001 0.000 0.236 48 N C -0.614 174.889 175.510 -0.012 0.000 0.999 48 N CA -0.337 52.601 53.050 -0.187 0.000 0.935 48 N CB 0.780 38.862 38.487 -0.675 0.000 1.132 48 N HN 0.408 nan 8.380 nan 0.000 0.511 49 F N 2.028 122.011 119.950 0.054 0.000 2.578 49 F HA 0.108 4.635 4.527 0.000 0.000 0.381 49 F C 0.027 175.830 175.800 0.004 0.000 1.069 49 F CA 0.170 58.254 58.000 0.140 0.000 1.231 49 F CB 0.429 39.607 39.000 0.297 0.000 1.086 49 F HN 0.176 nan 8.300 nan 0.000 0.564 50 S N 6.419 121.520 115.700 -0.998 0.000 2.532 50 S HA 0.712 5.183 4.470 0.001 0.000 0.299 50 S C -1.300 172.822 174.600 -0.797 0.000 1.105 50 S CA -0.445 57.176 58.200 -0.964 0.000 1.018 50 S CB 1.153 63.536 63.200 -1.361 0.000 1.021 50 S HN 0.488 nan 8.310 nan 0.000 0.483 51 F N 1.354 121.290 119.950 -0.023 0.000 2.599 51 F HA 0.562 5.089 4.527 0.001 0.000 0.311 51 F C -0.243 175.691 175.800 0.223 0.000 1.076 51 F CA -1.018 57.071 58.000 0.148 0.000 0.937 51 F CB 1.023 40.166 39.000 0.237 0.000 1.282 51 F HN 0.220 nan 8.300 nan 0.000 0.460 52 L N 0.970 122.427 121.223 0.389 0.000 2.376 52 L HA 0.509 4.849 4.340 0.001 0.000 0.267 52 L C -0.663 176.349 176.870 0.237 0.000 1.035 52 L CA -0.273 54.622 54.840 0.092 0.000 0.800 52 L CB 1.738 43.773 42.059 -0.040 0.000 1.290 52 L HN 0.630 nan 8.230 nan 0.000 0.462 53 D N -0.622 119.776 120.400 -0.003 0.000 2.781 53 D HA 0.538 5.178 4.640 0.001 0.000 0.295 53 D C -1.093 175.099 176.300 -0.181 0.000 1.143 53 D CA -0.356 53.560 54.000 -0.140 0.000 1.076 53 D CB 1.866 42.285 40.800 -0.636 0.000 1.444 53 D HN 0.248 nan 8.370 nan 0.000 0.567 54 I N 2.034 122.373 120.570 -0.386 0.000 2.436 54 I HA 0.308 4.479 4.170 0.001 0.000 0.289 54 I C -0.183 175.726 176.117 -0.346 0.000 1.010 54 I CA -0.963 60.068 61.300 -0.448 0.000 1.098 54 I CB 1.533 38.948 38.000 -0.974 0.000 1.266 54 I HN 0.330 nan 8.210 nan 0.000 0.434 55 N N 3.123 121.698 118.700 -0.209 0.000 2.448 55 N HA 0.130 4.871 4.740 0.001 0.000 0.274 55 N C 0.887 176.304 175.510 -0.154 0.000 1.239 55 N CA -0.530 52.426 53.050 -0.155 0.000 0.982 55 N CB 0.489 38.928 38.487 -0.081 0.000 1.199 55 N HN 0.552 nan 8.380 nan 0.000 0.576 56 S N -1.339 114.294 115.700 -0.112 0.000 2.469 56 S HA -0.178 4.292 4.470 0.001 0.000 0.238 56 S C 1.152 175.702 174.600 -0.083 0.000 0.998 56 S CA 0.987 59.127 58.200 -0.100 0.000 0.957 56 S CB -0.665 62.493 63.200 -0.070 0.000 0.764 56 S HN 0.681 nan 8.310 nan 0.000 0.514 57 N N 1.229 119.889 118.700 -0.066 0.000 2.461 57 N HA 0.184 4.924 4.740 0.001 0.000 0.188 57 N C 0.248 175.729 175.510 -0.049 0.000 1.134 57 N CA 0.120 53.143 53.050 -0.044 0.000 0.878 57 N CB -0.730 37.744 38.487 -0.021 0.000 0.972 57 N HN 0.529 nan 8.380 nan 0.000 0.456 58 L N -0.569 120.598 121.223 -0.094 0.000 3.717 58 L HA -0.260 4.080 4.340 0.001 0.000 0.411 58 L C -0.852 176.016 176.870 -0.004 0.000 1.233 58 L CA 0.616 55.382 54.840 -0.124 0.000 0.917 58 L CB -1.825 40.166 42.059 -0.114 0.000 1.902 58 L HN 0.307 nan 8.230 nan 0.000 0.894 59 E N -0.681 119.533 120.200 0.024 0.000 2.312 59 E HA 0.389 4.740 4.350 0.001 0.000 0.267 59 E C -0.407 176.266 176.600 0.122 0.000 0.894 59 E CA -0.824 55.655 56.400 0.131 0.000 0.773 59 E CB 2.701 32.437 29.700 0.060 0.000 1.241 59 E HN 0.270 nan 8.360 nan 0.000 0.432 60 C N 2.134 121.539 119.300 0.176 0.000 2.642 60 C HA 0.598 5.058 4.460 0.001 0.000 0.420 60 C C 0.039 175.048 174.990 0.031 0.000 1.349 60 C CA 0.229 59.322 59.018 0.125 0.000 1.821 60 C CB -1.586 26.211 27.740 0.095 0.000 2.637 60 C HN 0.657 nan 8.230 nan 0.000 0.605 61 A N 5.134 127.943 122.820 -0.019 0.000 2.608 61 A HA 0.669 4.990 4.320 0.001 0.000 0.292 61 A C -1.464 176.103 177.584 -0.029 0.000 1.066 61 A CA -0.658 51.382 52.037 0.005 0.000 0.676 61 A CB 0.222 19.249 19.000 0.044 0.000 1.277 61 A HN 0.916 nan 8.150 nan 0.000 0.413 62 W N 1.031 122.317 121.300 -0.023 0.000 2.161 62 W HA 0.383 5.043 4.660 0.000 0.000 0.344 62 W C 0.671 177.202 176.519 0.020 0.000 1.262 62 W CA 0.754 58.107 57.345 0.013 0.000 1.270 62 W CB 0.506 29.955 29.460 -0.018 0.000 1.126 62 W HN 0.706 nan 8.180 nan 0.000 0.598 63 D N 2.603 123.201 120.400 0.330 0.000 2.493 63 D HA -0.043 4.597 4.640 0.001 0.000 0.240 63 D C -1.368 175.057 176.300 0.208 0.000 1.142 63 D CA -0.976 53.153 54.000 0.215 0.000 0.872 63 D CB 1.294 42.293 40.800 0.332 0.000 1.173 63 D HN 0.014 nan 8.370 nan 0.000 0.467 64 P HA -0.111 nan 4.420 nan 0.000 0.218 64 P C 0.763 178.122 177.300 0.098 0.000 1.146 64 P CA 1.445 64.606 63.100 0.103 0.000 0.813 64 P CB 0.120 31.861 31.700 0.068 0.000 0.778 65 A N -1.445 121.446 122.820 0.118 0.000 2.168 65 A HA -0.003 4.317 4.320 0.001 0.000 0.215 65 A C 0.979 178.622 177.584 0.098 0.000 1.152 65 A CA 0.790 52.889 52.037 0.103 0.000 0.716 65 A CB -1.335 17.737 19.000 0.119 0.000 0.794 65 A HN 0.145 nan 8.150 nan 0.000 0.465 66 T N 1.240 115.867 114.554 0.121 0.000 2.870 66 T HA 0.154 4.505 4.350 0.001 0.000 0.300 66 T C 0.144 174.837 174.700 -0.012 0.000 0.989 66 T CA -0.209 61.940 62.100 0.081 0.000 1.139 66 T CB 0.233 69.181 68.868 0.133 0.000 0.920 66 T HN 0.481 nan 8.240 nan 0.000 0.537 67 N N 2.177 120.858 118.700 -0.032 0.000 2.405 67 N HA 0.040 4.781 4.740 0.001 0.000 0.260 67 N C 0.953 176.376 175.510 -0.144 0.000 1.152 67 N CA -0.174 52.841 53.050 -0.058 0.000 0.948 67 N CB 0.688 39.157 38.487 -0.031 0.000 1.111 67 N HN 0.581 nan 8.380 nan 0.000 0.485 68 D N 3.389 123.698 120.400 -0.152 0.000 2.123 68 D HA -0.181 4.460 4.640 0.001 0.000 0.196 68 D C 1.744 177.925 176.300 -0.199 0.000 0.992 68 D CA 1.705 55.571 54.000 -0.224 0.000 0.833 68 D CB 0.071 40.792 40.800 -0.131 0.000 0.954 68 D HN 0.680 nan 8.370 nan 0.000 0.455 69 A N 0.530 123.273 122.820 -0.129 0.000 1.883 69 A HA -0.199 4.121 4.320 0.001 0.000 0.217 69 A C 2.102 179.615 177.584 -0.119 0.000 1.186 69 A CA 1.507 53.479 52.037 -0.108 0.000 0.624 69 A CB -0.455 18.503 19.000 -0.070 0.000 0.822 69 A HN 0.089 nan 8.150 nan 0.000 0.444 70 K N -0.075 120.261 120.400 -0.106 0.000 2.209 70 K HA -0.018 4.302 4.320 0.001 0.000 0.204 70 K C 2.199 178.692 176.600 -0.178 0.000 1.048 70 K CA 1.189 57.420 56.287 -0.092 0.000 0.940 70 K CB -0.710 31.773 32.500 -0.028 0.000 0.729 70 K HN 0.482 nan 8.250 nan 0.000 0.451 71 A N 1.747 124.393 122.820 -0.289 0.000 1.855 71 A HA -0.163 4.157 4.320 0.001 0.000 0.215 71 A C 2.222 179.585 177.584 -0.369 0.000 1.191 71 A CA 1.264 53.005 52.037 -0.492 0.000 0.613 71 A CB -0.388 17.933 19.000 -1.132 0.000 0.829 71 A HN 0.262 nan 8.150 nan 0.000 0.442 72 R N -0.547 119.806 120.500 -0.245 0.000 2.120 72 R HA -0.145 4.195 4.340 0.001 0.000 0.234 72 R C 1.924 178.128 176.300 -0.160 0.000 1.123 72 R CA 1.491 57.517 56.100 -0.124 0.000 0.975 72 R CB -0.450 29.780 30.300 -0.117 0.000 0.866 72 R HN 0.702 nan 8.270 nan 0.000 0.446 73 D N 0.285 120.588 120.400 -0.162 0.000 2.097 73 D HA -0.124 4.516 4.640 0.001 0.000 0.195 73 D C 1.757 177.935 176.300 -0.205 0.000 0.989 73 D CA 0.958 54.871 54.000 -0.145 0.000 0.827 73 D CB 0.189 40.925 40.800 -0.106 0.000 0.966 73 D HN -0.066 nan 8.370 nan 0.000 0.456 74 V N -0.149 119.587 119.914 -0.297 0.000 2.295 74 V HA -0.202 3.918 4.120 0.001 0.000 0.246 74 V C 2.573 178.551 176.094 -0.194 0.000 1.049 74 V CA 1.313 63.389 62.300 -0.372 0.000 1.024 74 V CB -0.322 31.300 31.823 -0.335 0.000 0.648 74 V HN 0.184 nan 8.190 nan 0.000 0.447 75 V N 0.721 120.505 119.914 -0.217 0.000 2.407 75 V HA -0.230 3.891 4.120 0.001 0.000 0.248 75 V C 2.286 178.268 176.094 -0.186 0.000 1.055 75 V CA 2.022 64.177 62.300 -0.242 0.000 1.049 75 V CB -0.882 30.720 31.823 -0.367 0.000 0.662 75 V HN 0.578 nan 8.190 nan 0.000 0.455 76 N N 0.327 118.929 118.700 -0.162 0.000 2.244 76 N HA -0.123 4.617 4.740 0.001 0.000 0.183 76 N C 1.959 177.424 175.510 -0.075 0.000 1.016 76 N CA 1.144 54.123 53.050 -0.119 0.000 0.866 76 N CB -0.345 38.081 38.487 -0.103 0.000 0.980 76 N HN 0.485 nan 8.380 nan 0.000 0.430 77 R N 0.397 120.855 120.500 -0.070 0.000 2.096 77 R HA 0.047 4.388 4.340 0.001 0.000 0.235 77 R C 2.157 178.449 176.300 -0.014 0.000 1.127 77 R CA 0.735 56.819 56.100 -0.025 0.000 0.968 77 R CB -0.233 30.058 30.300 -0.014 0.000 0.861 77 R HN 0.209 nan 8.270 nan 0.000 0.440 78 L N -0.124 121.084 121.223 -0.026 0.000 2.072 78 L HA -0.115 4.225 4.340 0.001 0.000 0.205 78 L C 2.578 179.458 176.870 0.016 0.000 1.079 78 L CA 1.585 56.428 54.840 0.004 0.000 0.752 78 L CB -0.722 41.371 42.059 0.056 0.000 0.906 78 L HN 0.347 nan 8.230 nan 0.000 0.436 79 T N -2.694 111.851 114.554 -0.015 0.000 2.962 79 T HA -0.038 4.312 4.350 0.001 0.000 0.270 79 T C 1.859 176.549 174.700 -0.018 0.000 1.088 79 T CA 0.760 62.851 62.100 -0.015 0.000 1.127 79 T CB -0.243 68.591 68.868 -0.057 0.000 0.883 79 T HN 0.284 nan 8.240 nan 0.000 0.493 80 A N 1.618 124.428 122.820 -0.017 0.000 2.015 80 A HA 0.216 4.536 4.320 0.001 0.000 0.219 80 A C 2.314 179.898 177.584 -0.001 0.000 1.163 80 A CA 0.864 52.890 52.037 -0.018 0.000 0.646 80 A CB -0.851 18.150 19.000 0.002 0.000 0.806 80 A HN 0.576 nan 8.150 nan 0.000 0.448 81 L N -0.883 120.371 121.223 0.052 0.000 2.265 81 L HA -0.181 4.159 4.340 0.001 0.000 0.215 81 L C 2.227 179.136 176.870 0.065 0.000 1.117 81 L CA 1.322 56.240 54.840 0.130 0.000 0.782 81 L CB -0.407 41.716 42.059 0.108 0.000 0.914 81 L HN 0.349 nan 8.230 nan 0.000 0.441 82 K N 0.313 120.713 120.400 0.000 0.000 2.360 82 K HA -0.103 4.217 4.320 0.001 0.000 0.201 82 K C 2.170 178.719 176.600 -0.084 0.000 1.046 82 K CA 1.006 57.279 56.287 -0.023 0.000 0.945 82 K CB -0.201 32.286 32.500 -0.021 0.000 0.750 82 K HN 0.292 nan 8.250 nan 0.000 0.464 83 A N 1.011 123.715 122.820 -0.193 0.000 2.070 83 A HA -0.157 4.163 4.320 0.001 0.000 0.220 83 A C 1.273 178.617 177.584 -0.400 0.000 1.159 83 A CA 1.201 53.038 52.037 -0.334 0.000 0.656 83 A CB -0.390 18.319 19.000 -0.485 0.000 0.800 83 A HN 0.312 nan 8.150 nan 0.000 0.453 84 H N -1.950 117.122 119.070 0.004 0.000 2.586 84 H HA 0.161 4.717 4.556 0.000 0.000 0.273 84 H C -0.341 174.993 175.328 0.009 0.000 0.997 84 H CA 0.352 56.404 56.048 0.007 0.000 1.177 84 H CB 0.303 30.072 29.762 0.011 0.000 1.471 84 H HN 0.474 nan 8.280 nan 0.000 0.538 85 N N 1.094 119.836 118.700 0.069 0.000 2.747 85 N HA 0.058 4.799 4.740 0.001 0.000 0.262 85 N C -2.367 173.148 175.510 0.009 0.000 1.261 85 N CA -1.304 51.774 53.050 0.047 0.000 0.809 85 N CB 1.686 40.209 38.487 0.060 0.000 1.450 85 N HN -0.129 nan 8.380 nan 0.000 0.560 86 P HA 0.008 nan 4.420 nan 0.000 0.231 86 P C 0.458 177.744 177.300 -0.024 0.000 1.158 86 P CA 0.658 63.748 63.100 -0.017 0.000 0.763 86 P CB 0.531 32.222 31.700 -0.013 0.000 0.805 87 S N -0.789 114.898 115.700 -0.021 0.000 2.503 87 S HA 0.087 4.558 4.470 0.001 0.000 0.215 87 S C 0.776 175.329 174.600 -0.080 0.000 1.003 87 S CA -0.413 57.763 58.200 -0.039 0.000 0.910 87 S CB -0.398 62.790 63.200 -0.020 0.000 0.790 87 S HN 0.081 nan 8.310 nan 0.000 0.514 88 L N 3.370 124.560 121.223 -0.055 0.000 2.455 88 L HA 0.246 4.587 4.340 0.001 0.000 0.272 88 L C -0.012 176.809 176.870 -0.082 0.000 1.174 88 L CA 0.551 55.350 54.840 -0.070 0.000 0.869 88 L CB 0.200 42.255 42.059 -0.007 0.000 1.130 88 L HN 0.005 nan 8.230 nan 0.000 0.474 89 R N 5.725 126.139 120.500 -0.142 0.000 2.562 89 R HA 0.545 4.885 4.340 0.001 0.000 0.298 89 R C -1.137 175.202 176.300 0.064 0.000 0.961 89 R CA -0.948 55.120 56.100 -0.053 0.000 0.881 89 R CB 1.658 31.886 30.300 -0.121 0.000 1.159 89 R HN 0.493 nan 8.270 nan 0.000 0.450 90 I N 4.914 125.584 120.570 0.166 0.000 2.337 90 I HA 0.254 4.424 4.170 0.001 0.000 0.285 90 I C 0.246 176.609 176.117 0.409 0.000 1.041 90 I CA -0.272 61.192 61.300 0.273 0.000 1.199 90 I CB 0.803 38.979 38.000 0.293 0.000 1.370 90 I HN 0.510 nan 8.210 nan 0.000 0.470 91 M N 6.292 126.064 119.600 0.286 0.000 2.371 91 M HA 0.494 4.974 4.480 0.001 0.000 0.301 91 M C -0.330 176.014 176.300 0.073 0.000 1.173 91 M CA -0.507 54.906 55.300 0.189 0.000 1.020 91 M CB 1.328 33.959 32.600 0.051 0.000 1.490 91 M HN 0.355 nan 8.290 nan 0.000 0.485 92 F N -1.152 118.568 119.950 -0.383 0.000 2.532 92 F HA 0.742 5.270 4.527 0.001 0.000 0.321 92 F C -0.336 175.364 175.800 -0.167 0.000 1.089 92 F CA -1.134 56.546 58.000 -0.533 0.000 0.926 92 F CB 1.241 39.435 39.000 -1.344 0.000 1.168 92 F HN 0.474 nan 8.300 nan 0.000 0.459 93 S N 3.413 119.138 115.700 0.042 0.000 2.451 93 S HA 0.718 5.189 4.470 0.001 0.000 0.301 93 S C -0.768 174.059 174.600 0.379 0.000 1.116 93 S CA -0.654 57.655 58.200 0.181 0.000 1.093 93 S CB 0.399 63.890 63.200 0.484 0.000 1.017 93 S HN 0.609 nan 8.310 nan 0.000 0.482 94 I N 4.944 125.674 120.570 0.268 0.000 2.321 94 I HA 0.634 4.805 4.170 0.001 0.000 0.291 94 I C 1.020 177.321 176.117 0.305 0.000 0.998 94 I CA -0.047 61.451 61.300 0.330 0.000 1.227 94 I CB 0.906 39.076 38.000 0.284 0.000 1.368 94 I HN 0.959 nan 8.210 nan 0.000 0.466 95 G N 4.150 113.084 108.800 0.224 0.000 2.246 95 G HA2 0.370 4.330 3.960 0.001 0.000 0.196 95 G HA3 0.370 4.330 3.960 0.001 0.000 0.196 95 G C -0.058 174.309 174.900 -0.889 0.000 1.180 95 G CA 0.090 45.091 45.100 -0.165 0.000 1.291 95 G HN 1.425 nan 8.290 nan 0.000 0.508 96 G N -1.864 106.219 108.800 -1.194 0.000 2.663 96 G HA2 0.094 4.054 3.960 0.001 0.000 0.686 96 G HA3 0.094 4.054 3.960 0.001 0.000 0.686 96 G C 0.678 175.077 174.900 -0.835 0.000 1.288 96 G CA 0.487 44.590 45.100 -1.661 0.000 0.836 96 G HN 1.854 nan 8.290 nan 0.000 0.584 97 W N 0.328 121.174 121.300 -0.757 0.000 2.354 97 W HA -0.152 4.508 4.660 0.000 0.000 0.315 97 W C 2.090 178.368 176.519 -0.402 0.000 1.206 97 W CA 2.546 59.561 57.345 -0.549 0.000 1.290 97 W CB -0.354 28.818 29.460 -0.479 0.000 1.152 97 W HN 0.699 nan 8.180 nan 0.000 0.489 98 Y N 0.671 120.724 120.300 -0.412 0.000 2.114 98 Y HA -0.352 4.198 4.550 0.000 0.000 0.282 98 Y C 2.436 178.143 175.900 -0.322 0.000 1.165 98 Y CA 2.762 60.648 58.100 -0.356 0.000 1.148 98 Y CB -1.240 37.046 38.460 -0.289 0.000 0.972 98 Y HN -0.080 nan 8.280 nan 0.000 0.504 99 Y N -0.875 119.182 120.300 -0.405 0.000 2.286 99 Y HA -0.052 4.499 4.550 0.001 0.000 0.293 99 Y C 2.820 178.376 175.900 -0.574 0.000 1.124 99 Y CA 1.090 58.932 58.100 -0.430 0.000 1.178 99 Y CB -1.049 37.299 38.460 -0.187 0.000 1.010 99 Y HN 0.285 nan 8.280 nan 0.000 0.536 100 S N -0.138 115.189 115.700 -0.622 0.000 2.539 100 S HA 0.085 4.556 4.470 0.001 0.000 0.221 100 S C 0.353 174.535 174.600 -0.696 0.000 0.987 100 S CA -0.408 57.251 58.200 -0.901 0.000 0.929 100 S CB -1.176 61.242 63.200 -1.304 0.000 0.832 100 S HN 0.483 nan 8.310 nan 0.000 0.492 101 N N 1.674 119.808 118.700 -0.944 0.000 2.340 101 N HA 0.079 4.819 4.740 0.001 0.000 0.236 101 N C 0.236 175.320 175.510 -0.709 0.000 1.296 101 N CA 0.094 52.468 53.050 -1.128 0.000 0.896 101 N CB 0.140 37.262 38.487 -2.276 0.000 1.127 101 N HN -0.165 nan 8.380 nan 0.000 0.442 102 D N 0.073 120.089 120.400 -0.640 0.000 2.172 102 D HA -0.162 4.478 4.640 0.001 0.000 0.196 102 D C 0.981 176.882 176.300 -0.666 0.000 0.999 102 D CA 1.472 54.969 54.000 -0.838 0.000 0.856 102 D CB -0.121 40.432 40.800 -0.412 0.000 0.934 102 D HN 0.541 nan 8.370 nan 0.000 0.453 103 L N -0.198 120.761 121.223 -0.440 0.000 2.818 103 L HA 0.310 4.650 4.340 0.001 0.000 0.243 103 L C 1.226 177.914 176.870 -0.302 0.000 1.185 103 L CA -0.561 54.105 54.840 -0.289 0.000 0.988 103 L CB 0.506 42.459 42.059 -0.176 0.000 1.292 103 L HN -0.107 nan 8.230 nan 0.000 0.519 104 G N -0.151 108.408 108.800 -0.401 0.000 2.606 104 G HA2 0.259 4.219 3.960 0.001 0.000 0.252 104 G HA3 0.259 4.219 3.960 0.001 0.000 0.252 104 G C 1.231 175.951 174.900 -0.301 0.000 1.206 104 G CA 0.009 44.850 45.100 -0.432 0.000 0.861 104 G HN 0.032 nan 8.290 nan 0.000 0.561 105 V N -1.630 118.066 119.914 -0.364 0.000 2.688 105 V HA -0.040 4.080 4.120 0.001 0.000 0.256 105 V C 1.554 177.559 176.094 -0.148 0.000 1.084 105 V CA 2.158 64.319 62.300 -0.231 0.000 1.103 105 V CB -0.224 31.455 31.823 -0.240 0.000 0.688 105 V HN 0.423 nan 8.190 nan 0.000 0.480 106 S N -1.419 114.198 115.700 -0.139 0.000 2.846 106 S HA 0.232 4.702 4.470 0.001 0.000 0.249 106 S C 1.318 175.899 174.600 -0.033 0.000 1.028 106 S CA 0.030 58.179 58.200 -0.085 0.000 1.043 106 S CB -0.454 62.702 63.200 -0.073 0.000 0.990 106 S HN 0.794 nan 8.310 nan 0.000 0.564 107 H N 2.501 121.454 119.070 -0.194 0.000 2.353 107 H HA -0.148 4.408 4.556 0.001 0.000 0.298 107 H C 2.133 177.358 175.328 -0.172 0.000 1.103 107 H CA 1.920 57.824 56.048 -0.240 0.000 1.293 107 H CB -0.082 29.524 29.762 -0.259 0.000 1.372 107 H HN 0.475 nan 8.280 nan 0.000 0.501 108 A N 1.242 123.975 122.820 -0.145 0.000 1.940 108 A HA -0.227 4.093 4.320 0.001 0.000 0.219 108 A C 2.236 179.651 177.584 -0.281 0.000 1.176 108 A CA 1.670 53.595 52.037 -0.186 0.000 0.631 108 A CB -0.403 18.547 19.000 -0.083 0.000 0.814 108 A HN 0.544 nan 8.150 nan 0.000 0.446 109 N N -0.955 117.576 118.700 -0.281 0.000 2.166 109 N HA -0.161 4.580 4.740 0.001 0.000 0.186 109 N C 1.435 176.574 175.510 -0.619 0.000 1.019 109 N CA 1.694 54.511 53.050 -0.389 0.000 0.856 109 N CB -0.623 37.629 38.487 -0.392 0.000 0.993 109 N HN 0.664 nan 8.380 nan 0.000 0.426 110 Y N 0.884 120.704 120.300 -0.801 0.000 2.163 110 Y HA -0.033 4.518 4.550 0.000 0.000 0.288 110 Y C 2.520 177.786 175.900 -1.057 0.000 1.136 110 Y CA 0.483 57.873 58.100 -1.183 0.000 1.147 110 Y CB -0.808 36.477 38.460 -1.960 0.000 0.987 110 Y HN -0.190 nan 8.280 nan 0.000 0.509 111 V N 0.685 120.175 119.914 -0.706 0.000 2.332 111 V HA -0.301 3.819 4.120 0.001 0.000 0.248 111 V C 1.854 177.855 176.094 -0.155 0.000 1.055 111 V CA 2.114 64.266 62.300 -0.246 0.000 1.038 111 V CB -0.535 31.189 31.823 -0.164 0.000 0.651 111 V HN 0.486 nan 8.190 nan 0.000 0.450 112 N N 0.242 118.808 118.700 -0.222 0.000 2.300 112 N HA -0.001 4.739 4.740 0.001 0.000 0.179 112 N C 1.851 177.261 175.510 -0.166 0.000 1.016 112 N CA 1.341 54.299 53.050 -0.152 0.000 0.876 112 N CB -0.289 38.113 38.487 -0.142 0.000 0.979 112 N HN 0.480 nan 8.380 nan 0.000 0.432 113 A N 0.818 123.465 122.820 -0.289 0.000 1.969 113 A HA -0.074 4.246 4.320 0.001 0.000 0.218 113 A C 2.115 179.595 177.584 -0.175 0.000 1.169 113 A CA 1.482 53.335 52.037 -0.307 0.000 0.635 113 A CB -0.470 18.132 19.000 -0.663 0.000 0.810 113 A HN 0.210 nan 8.150 nan 0.000 0.445 114 V N -3.410 116.434 119.914 -0.116 0.000 3.649 114 V HA 0.139 4.259 4.120 0.001 0.000 0.275 114 V C 1.569 177.702 176.094 0.065 0.000 1.281 114 V CA 1.058 63.382 62.300 0.041 0.000 1.143 114 V CB -0.486 31.459 31.823 0.203 0.000 0.892 114 V HN 0.404 nan 8.190 nan 0.000 0.441 115 K N 1.748 122.164 120.400 0.027 0.000 2.057 115 K HA -0.028 4.292 4.320 0.001 0.000 0.207 115 K C 1.159 177.780 176.600 0.035 0.000 1.049 115 K CA 1.862 58.169 56.287 0.034 0.000 0.931 115 K CB -0.136 32.370 32.500 0.010 0.000 0.714 115 K HN 0.800 nan 8.250 nan 0.000 0.440 116 T N -3.816 110.755 114.554 0.028 0.000 2.907 116 T HA 0.269 4.619 4.350 0.001 0.000 0.290 116 T C -2.503 172.217 174.700 0.034 0.000 1.066 116 T CA -2.042 60.074 62.100 0.028 0.000 1.012 116 T CB 1.954 70.833 68.868 0.019 0.000 1.184 116 T HN -0.299 nan 8.240 nan 0.000 0.522 117 P HA -0.005 nan 4.420 nan 0.000 0.216 117 P C 1.609 178.927 177.300 0.030 0.000 1.150 117 P CA 1.602 64.720 63.100 0.030 0.000 0.837 117 P CB -0.231 31.482 31.700 0.023 0.000 0.786 118 A N 0.010 122.845 122.820 0.024 0.000 1.873 118 A HA -0.186 4.134 4.320 0.001 0.000 0.215 118 A C 2.403 180.005 177.584 0.031 0.000 1.186 118 A CA 2.396 54.447 52.037 0.023 0.000 0.616 118 A CB -1.641 17.368 19.000 0.015 0.000 0.823 118 A HN 0.324 nan 8.150 nan 0.000 0.442 119 S N 0.013 115.731 115.700 0.030 0.000 2.368 119 S HA -0.190 4.280 4.470 0.001 0.000 0.225 119 S C 2.024 176.675 174.600 0.084 0.000 1.030 119 S CA 1.219 59.440 58.200 0.035 0.000 0.999 119 S CB -0.521 62.681 63.200 0.003 0.000 0.844 119 S HN 0.593 nan 8.310 nan 0.000 0.459 120 R N 1.554 122.106 120.500 0.087 0.000 2.081 120 R HA 0.049 4.389 4.340 0.001 0.000 0.235 120 R C 2.797 179.168 176.300 0.119 0.000 1.131 120 R CA 1.307 57.490 56.100 0.138 0.000 0.960 120 R CB -0.854 29.506 30.300 0.100 0.000 0.856 120 R HN 0.587 nan 8.270 nan 0.000 0.436 121 A N 1.594 124.453 122.820 0.066 0.000 1.877 121 A HA -0.218 4.102 4.320 0.001 0.000 0.216 121 A C 2.102 179.704 177.584 0.030 0.000 1.186 121 A CA 1.563 53.620 52.037 0.034 0.000 0.620 121 A CB -0.391 18.622 19.000 0.022 0.000 0.822 121 A HN 0.237 nan 8.150 nan 0.000 0.443 122 K N -1.636 118.794 120.400 0.050 0.000 2.057 122 K HA -0.164 4.156 4.320 0.001 0.000 0.207 122 K C 1.831 178.470 176.600 0.066 0.000 1.049 122 K CA 1.679 57.994 56.287 0.046 0.000 0.931 122 K CB -0.333 32.195 32.500 0.048 0.000 0.714 122 K HN 0.392 nan 8.250 nan 0.000 0.440 123 F N 1.382 121.311 119.950 -0.035 0.000 2.084 123 F HA -0.075 4.452 4.527 0.001 0.000 0.296 123 F C 2.025 177.811 175.800 -0.023 0.000 1.111 123 F CA 1.402 59.375 58.000 -0.045 0.000 1.224 123 F CB -0.823 38.138 39.000 -0.065 0.000 0.991 123 F HN 0.086 nan 8.300 nan 0.000 0.471 124 A N 0.201 122.858 122.820 -0.271 0.000 1.883 124 A HA -0.281 4.039 4.320 0.001 0.000 0.217 124 A C 2.162 179.596 177.584 -0.251 0.000 1.186 124 A CA 2.069 53.905 52.037 -0.335 0.000 0.624 124 A CB -1.068 17.861 19.000 -0.119 0.000 0.822 124 A HN 0.628 nan 8.150 nan 0.000 0.444 125 Q N -0.016 119.702 119.800 -0.138 0.000 2.096 125 Q HA -0.177 4.163 4.340 0.001 0.000 0.204 125 Q C 2.485 178.424 176.000 -0.102 0.000 0.982 125 Q CA 2.105 57.852 55.803 -0.093 0.000 0.850 125 Q CB -0.311 28.399 28.738 -0.047 0.000 0.901 125 Q HN 0.891 nan 8.270 nan 0.000 0.422 126 S N -0.409 115.217 115.700 -0.123 0.000 2.399 126 S HA -0.170 4.300 4.470 0.001 0.000 0.231 126 S C 2.142 176.679 174.600 -0.105 0.000 1.022 126 S CA 1.144 59.291 58.200 -0.088 0.000 0.983 126 S CB -0.696 62.477 63.200 -0.046 0.000 0.803 126 S HN 0.423 nan 8.310 nan 0.000 0.480 127 C N 1.098 120.261 119.300 -0.230 0.000 2.446 127 C HA 0.062 4.523 4.460 0.001 0.000 0.277 127 C C 2.816 177.836 174.990 0.051 0.000 1.275 127 C CA 0.644 59.610 59.018 -0.087 0.000 1.727 127 C CB -1.369 26.196 27.740 -0.292 0.000 2.010 127 C HN 0.542 nan 8.230 nan 0.000 0.486 128 V N 1.061 120.945 119.914 -0.050 0.000 2.427 128 V HA -0.195 3.925 4.120 0.001 0.000 0.248 128 V C 2.618 178.693 176.094 -0.031 0.000 1.051 128 V CA 2.131 64.401 62.300 -0.049 0.000 1.048 128 V CB -0.772 30.997 31.823 -0.089 0.000 0.666 128 V HN 0.536 nan 8.190 nan 0.000 0.456 129 R N 0.089 120.575 120.500 -0.024 0.000 2.073 129 R HA -0.138 4.203 4.340 0.001 0.000 0.234 129 R C 2.279 178.602 176.300 0.038 0.000 1.134 129 R CA 1.720 57.818 56.100 -0.005 0.000 0.952 129 R CB -0.218 30.082 30.300 -0.000 0.000 0.850 129 R HN 0.322 nan 8.270 nan 0.000 0.433 130 I N 1.232 121.832 120.570 0.049 0.000 2.226 130 I HA -0.311 3.860 4.170 0.001 0.000 0.245 130 I C 2.528 178.703 176.117 0.098 0.000 1.100 130 I CA 1.455 62.807 61.300 0.088 0.000 1.374 130 I CB -0.910 36.998 38.000 -0.153 0.000 1.057 130 I HN 0.459 nan 8.210 nan 0.000 0.413 131 M N 0.464 120.093 119.600 0.049 0.000 2.080 131 M HA -0.256 4.224 4.480 0.001 0.000 0.260 131 M C 2.168 178.551 176.300 0.140 0.000 1.068 131 M CA 1.884 57.314 55.300 0.216 0.000 1.109 131 M CB -0.125 32.630 32.600 0.258 0.000 1.342 131 M HN -0.000 nan 8.290 nan 0.000 0.405 132 K N 0.074 120.491 120.400 0.028 0.000 2.103 132 K HA -0.126 4.194 4.320 0.001 0.000 0.204 132 K C 1.646 178.222 176.600 -0.040 0.000 1.052 132 K CA 1.448 57.726 56.287 -0.016 0.000 0.945 132 K CB -0.783 31.688 32.500 -0.048 0.000 0.722 132 K HN 0.438 nan 8.250 nan 0.000 0.443 133 D N -0.156 120.219 120.400 -0.042 0.000 2.117 133 D HA -0.151 4.489 4.640 0.001 0.000 0.197 133 D C 1.304 177.360 176.300 -0.406 0.000 0.987 133 D CA 1.246 55.123 54.000 -0.205 0.000 0.829 133 D CB 0.070 40.755 40.800 -0.191 0.000 0.961 133 D HN 0.204 nan 8.370 nan 0.000 0.460 134 Y N -1.210 119.025 120.300 -0.109 0.000 2.462 134 Y HA 0.327 4.877 4.550 0.000 0.000 0.261 134 Y C 1.760 177.395 175.900 -0.441 0.000 1.146 134 Y CA 0.430 58.374 58.100 -0.260 0.000 1.283 134 Y CB 0.851 39.177 38.460 -0.223 0.000 1.090 134 Y HN 0.084 nan 8.280 nan 0.000 0.526 135 G N -0.449 108.239 108.800 -0.186 0.000 2.130 135 G HA2 -0.264 3.697 3.960 0.001 0.000 0.216 135 G HA3 -0.264 3.697 3.960 0.001 0.000 0.216 135 G C -0.144 174.690 174.900 -0.110 0.000 0.999 135 G CA -0.531 44.477 45.100 -0.154 0.000 0.686 135 G HN 0.118 nan 8.290 nan 0.000 0.515 136 F N 0.575 120.604 119.950 0.133 0.000 2.403 136 F HA 0.466 4.993 4.527 0.000 0.000 0.320 136 F C 1.333 177.284 175.800 0.251 0.000 1.176 136 F CA -0.373 57.750 58.000 0.206 0.000 1.206 136 F CB 0.663 39.855 39.000 0.321 0.000 1.235 136 F HN -0.027 nan 8.300 nan 0.000 0.565 137 D N 0.149 120.854 120.400 0.509 0.000 2.398 137 D HA 0.303 4.943 4.640 0.001 0.000 0.210 137 D C 0.642 177.210 176.300 0.448 0.000 1.094 137 D CA 0.433 54.702 54.000 0.448 0.000 0.839 137 D CB 0.828 41.788 40.800 0.268 0.000 0.963 137 D HN 0.629 nan 8.370 nan 0.000 0.506 138 G N -0.391 108.630 108.800 0.369 0.000 2.322 138 G HA2 0.346 4.307 3.960 0.001 0.000 0.295 138 G HA3 0.346 4.307 3.960 0.001 0.000 0.295 138 G C -1.882 173.010 174.900 -0.013 0.000 1.369 138 G CA -0.588 44.638 45.100 0.210 0.000 0.821 138 G HN -0.070 nan 8.290 nan 0.000 0.536 139 V N 0.540 120.355 119.914 -0.165 0.000 2.540 139 V HA 0.627 4.747 4.120 0.001 0.000 0.302 139 V C -0.977 174.937 176.094 -0.300 0.000 1.035 139 V CA -0.469 61.530 62.300 -0.502 0.000 0.873 139 V CB 1.772 33.345 31.823 -0.416 0.000 0.992 139 V HN 0.873 nan 8.190 nan 0.000 0.428 140 D N 3.925 124.120 120.400 -0.342 0.000 2.375 140 D HA 0.531 5.172 4.640 0.001 0.000 0.247 140 D C -0.895 175.400 176.300 -0.007 0.000 1.061 140 D CA -0.414 53.530 54.000 -0.094 0.000 0.834 140 D CB 1.225 42.009 40.800 -0.025 0.000 1.247 140 D HN 0.271 nan 8.370 nan 0.000 0.489 141 I N 3.848 124.479 120.570 0.101 0.000 2.339 141 I HA 0.270 4.440 4.170 0.001 0.000 0.290 141 I C 0.049 176.313 176.117 0.245 0.000 0.994 141 I CA -0.384 61.043 61.300 0.212 0.000 1.191 141 I CB 1.076 39.254 38.000 0.297 0.000 1.343 141 I HN 0.587 nan 8.210 nan 0.000 0.458 142 N N 6.748 125.573 118.700 0.207 0.000 2.818 142 N HA 0.069 4.809 4.740 0.001 0.000 0.301 142 N C -1.037 174.415 175.510 -0.097 0.000 1.821 142 N CA -0.500 52.588 53.050 0.063 0.000 0.930 142 N CB 0.655 39.183 38.487 0.068 0.000 1.263 142 N HN 0.537 nan 8.380 nan 0.000 0.487 143 W N 2.701 123.843 121.300 -0.263 0.000 2.335 143 W HA 0.290 4.950 4.660 0.001 0.000 0.306 143 W C -0.816 175.288 176.519 -0.690 0.000 1.216 143 W CA -0.823 56.222 57.345 -0.501 0.000 1.237 143 W CB 0.224 29.498 29.460 -0.311 0.000 1.243 143 W HN 0.246 nan 8.180 nan 0.000 0.493 144 E N 6.996 126.883 120.200 -0.522 0.000 2.267 144 E HA 0.220 4.570 4.350 0.001 0.000 0.241 144 E C -1.520 174.639 176.600 -0.735 0.000 0.950 144 E CA -0.383 55.186 56.400 -1.386 0.000 0.776 144 E CB 0.721 29.655 29.700 -1.276 0.000 1.207 144 E HN 0.298 nan 8.360 nan 0.000 0.436 145 Y N 0.164 120.334 120.300 -0.217 0.000 2.581 145 Y HA 0.301 4.851 4.550 0.000 0.000 0.337 145 Y C -2.515 172.894 175.900 -0.819 0.000 1.108 145 Y CA -2.737 55.061 58.100 -0.504 0.000 1.033 145 Y CB 1.472 39.807 38.460 -0.207 0.000 1.318 145 Y HN 0.262 nan 8.280 nan 0.000 0.459 146 P HA 0.156 nan 4.420 nan 0.000 0.272 146 P C -1.337 175.684 177.300 -0.465 0.000 1.223 146 P CA -0.376 61.858 63.100 -1.443 0.000 0.784 146 P CB 0.589 31.056 31.700 -2.054 0.000 0.923 147 Q N 1.161 120.840 119.800 -0.202 0.000 2.423 147 Q HA 0.663 5.004 4.340 0.001 0.000 0.278 147 Q C 0.543 176.530 176.000 -0.022 0.000 1.097 147 Q CA -0.959 54.815 55.803 -0.050 0.000 0.809 147 Q CB 1.678 30.436 28.738 0.033 0.000 1.391 147 Q HN 0.344 nan 8.270 nan 0.000 0.428 148 A N 2.204 125.021 122.820 -0.004 0.000 2.042 148 A HA -0.443 3.877 4.320 0.001 0.000 0.322 148 A C 2.042 179.633 177.584 0.012 0.000 4.743 148 A CA 4.039 56.078 52.037 0.002 0.000 1.021 148 A CB -2.145 16.855 19.000 0.001 0.000 0.497 148 A HN 1.567 nan 8.150 nan 0.000 0.441 149 A N -1.434 121.399 122.820 0.022 0.000 2.024 149 A HA -0.091 4.229 4.320 0.001 0.000 0.220 149 A C 1.771 179.382 177.584 0.046 0.000 1.164 149 A CA 2.094 54.152 52.037 0.035 0.000 0.643 149 A CB -0.568 18.457 19.000 0.042 0.000 0.806 149 A HN 0.802 nan 8.150 nan 0.000 0.451 150 E N -0.674 119.548 120.200 0.037 0.000 2.474 150 E HA 0.064 4.415 4.350 0.001 0.000 0.194 150 E C 1.604 178.222 176.600 0.030 0.000 1.041 150 E CA 0.342 56.777 56.400 0.059 0.000 0.874 150 E CB 0.123 29.870 29.700 0.079 0.000 0.914 150 E HN 0.392 nan 8.360 nan 0.000 0.498 151 V N 1.785 121.698 119.914 -0.002 0.000 2.343 151 V HA -0.251 3.869 4.120 0.001 0.000 0.247 151 V C 1.563 177.742 176.094 0.141 0.000 1.051 151 V CA 1.875 64.202 62.300 0.046 0.000 1.036 151 V CB -0.331 31.520 31.823 0.046 0.000 0.654 151 V HN 0.230 nan 8.190 nan 0.000 0.451 152 D N 0.788 121.247 120.400 0.098 0.000 2.144 152 D HA -0.109 4.532 4.640 0.001 0.000 0.199 152 D C 2.207 178.572 176.300 0.108 0.000 0.984 152 D CA 1.629 55.684 54.000 0.091 0.000 0.834 152 D CB -0.523 40.315 40.800 0.064 0.000 0.955 152 D HN 0.480 nan 8.370 nan 0.000 0.465 153 G N -0.016 108.864 108.800 0.133 0.000 2.402 153 G HA2 -0.252 3.708 3.960 0.001 0.000 0.216 153 G HA3 -0.252 3.708 3.960 0.001 0.000 0.216 153 G C 1.469 176.492 174.900 0.205 0.000 1.162 153 G CA 0.212 45.401 45.100 0.147 0.000 0.777 153 G HN 0.224 nan 8.290 nan 0.000 0.539 154 F N 1.589 121.584 119.950 0.075 0.000 2.069 154 F HA -0.072 4.456 4.527 0.001 0.000 0.298 154 F C 2.442 178.276 175.800 0.057 0.000 1.113 154 F CA 1.282 59.332 58.000 0.083 0.000 1.214 154 F CB -0.351 38.608 39.000 -0.069 0.000 0.978 154 F HN 0.109 nan 8.300 nan 0.000 0.474 155 I N 0.390 120.974 120.570 0.022 0.000 2.127 155 I HA -0.351 3.819 4.170 0.001 0.000 0.241 155 I C 2.706 178.776 176.117 -0.079 0.000 1.075 155 I CA 1.519 62.763 61.300 -0.093 0.000 1.334 155 I CB -0.993 37.018 38.000 0.018 0.000 1.040 155 I HN 0.254 nan 8.210 nan 0.000 0.405 156 A N 0.475 123.293 122.820 -0.003 0.000 1.972 156 A HA -0.172 4.148 4.320 0.001 0.000 0.219 156 A C 2.501 180.088 177.584 0.004 0.000 1.169 156 A CA 1.880 53.922 52.037 0.008 0.000 0.635 156 A CB -0.831 18.191 19.000 0.037 0.000 0.810 156 A HN 0.460 nan 8.150 nan 0.000 0.446 157 A N -0.221 122.609 122.820 0.017 0.000 1.898 157 A HA 0.000 4.321 4.320 0.001 0.000 0.216 157 A C 2.148 179.724 177.584 -0.013 0.000 1.181 157 A CA 1.407 53.481 52.037 0.063 0.000 0.620 157 A CB -0.570 18.528 19.000 0.163 0.000 0.819 157 A HN 0.468 nan 8.150 nan 0.000 0.442 158 L N -0.756 120.379 121.223 -0.148 0.000 2.046 158 L HA -0.221 4.119 4.340 0.001 0.000 0.208 158 L C 2.884 179.695 176.870 -0.098 0.000 1.077 158 L CA 1.182 55.916 54.840 -0.177 0.000 0.747 158 L CB -0.543 41.322 42.059 -0.324 0.000 0.896 158 L HN 0.392 nan 8.230 nan 0.000 0.432 159 Q N -0.196 119.557 119.800 -0.078 0.000 2.124 159 Q HA -0.248 4.092 4.340 0.001 0.000 0.202 159 Q C 2.090 178.073 176.000 -0.029 0.000 0.977 159 Q CA 1.562 57.339 55.803 -0.045 0.000 0.850 159 Q CB -0.074 28.646 28.738 -0.030 0.000 0.901 159 Q HN 0.459 nan 8.270 nan 0.000 0.429 160 E N 0.826 121.014 120.200 -0.020 0.000 2.072 160 E HA -0.093 4.257 4.350 0.001 0.000 0.191 160 E C 1.930 178.511 176.600 -0.031 0.000 0.985 160 E CA 0.762 57.154 56.400 -0.013 0.000 0.801 160 E CB -0.223 29.480 29.700 0.005 0.000 0.750 160 E HN 0.309 nan 8.360 nan 0.000 0.452 161 I N 0.412 120.955 120.570 -0.046 0.000 2.208 161 I HA -0.289 3.882 4.170 0.001 0.000 0.245 161 I C 2.524 178.613 176.117 -0.047 0.000 1.097 161 I CA 1.246 62.504 61.300 -0.070 0.000 1.363 161 I CB -0.315 37.631 38.000 -0.090 0.000 1.051 161 I HN 0.111 nan 8.210 nan 0.000 0.413 162 R N 1.199 121.676 120.500 -0.038 0.000 2.083 162 R HA -0.150 4.191 4.340 0.001 0.000 0.237 162 R C 2.144 178.439 176.300 -0.009 0.000 1.137 162 R CA 2.376 58.463 56.100 -0.022 0.000 0.951 162 R CB -1.246 29.038 30.300 -0.027 0.000 0.851 162 R HN 0.220 nan 8.270 nan 0.000 0.434 163 T N 1.468 116.015 114.554 -0.012 0.000 2.708 163 T HA -0.070 4.281 4.350 0.001 0.000 0.266 163 T C 1.737 176.436 174.700 -0.001 0.000 1.037 163 T CA 1.658 63.755 62.100 -0.004 0.000 1.146 163 T CB -0.205 68.660 68.868 -0.006 0.000 0.865 163 T HN 0.165 nan 8.240 nan 0.000 0.435 164 L N 0.341 121.556 121.223 -0.014 0.000 2.141 164 L HA -0.016 4.324 4.340 0.001 0.000 0.209 164 L C 2.472 179.338 176.870 -0.007 0.000 1.094 164 L CA 1.002 55.831 54.840 -0.018 0.000 0.763 164 L CB -0.659 41.374 42.059 -0.042 0.000 0.908 164 L HN 0.263 nan 8.230 nan 0.000 0.437 165 L N -0.350 120.875 121.223 0.002 0.000 2.056 165 L HA -0.169 4.171 4.340 0.001 0.000 0.207 165 L C 2.320 179.263 176.870 0.122 0.000 1.078 165 L CA 0.991 55.858 54.840 0.046 0.000 0.749 165 L CB -0.567 41.528 42.059 0.061 0.000 0.901 165 L HN 0.311 nan 8.230 nan 0.000 0.433 166 N N -0.212 118.534 118.700 0.077 0.000 2.166 166 N HA -0.231 4.510 4.740 0.001 0.000 0.186 166 N C 1.828 177.382 175.510 0.074 0.000 1.019 166 N CA 1.003 54.097 53.050 0.073 0.000 0.856 166 N CB -0.223 38.286 38.487 0.037 0.000 0.993 166 N HN 0.254 nan 8.380 nan 0.000 0.426 167 Q N 0.718 120.552 119.800 0.057 0.000 2.123 167 Q HA -0.055 4.285 4.340 0.001 0.000 0.199 167 Q C 1.860 177.906 176.000 0.076 0.000 0.966 167 Q CA 1.342 57.175 55.803 0.049 0.000 0.845 167 Q CB -0.307 28.446 28.738 0.026 0.000 0.907 167 Q HN 0.205 nan 8.270 nan 0.000 0.439 168 Q N -0.759 119.100 119.800 0.097 0.000 2.167 168 Q HA -0.059 4.281 4.340 0.001 0.000 0.202 168 Q C 1.773 177.962 176.000 0.316 0.000 0.970 168 Q CA 2.055 57.941 55.803 0.138 0.000 0.855 168 Q CB -0.487 28.249 28.738 -0.003 0.000 0.911 168 Q HN 0.448 nan 8.270 nan 0.000 0.438 169 T N 0.418 115.175 114.554 0.338 0.000 2.708 169 T HA -0.084 4.266 4.350 0.001 0.000 0.266 169 T C 1.699 176.445 174.700 0.077 0.000 1.037 169 T CA 1.475 63.686 62.100 0.184 0.000 1.146 169 T CB -0.220 68.700 68.868 0.087 0.000 0.865 169 T HN 0.263 nan 8.240 nan 0.000 0.435 170 I N 0.985 121.596 120.570 0.069 0.000 2.179 170 I HA -0.174 3.996 4.170 0.001 0.000 0.242 170 I C 2.730 178.872 176.117 0.042 0.000 1.088 170 I CA 1.162 62.485 61.300 0.038 0.000 1.357 170 I CB -0.771 37.247 38.000 0.030 0.000 1.051 170 I HN 0.235 nan 8.210 nan 0.000 0.409 171 T N 0.088 114.677 114.554 0.060 0.000 2.759 171 T HA -0.181 4.169 4.350 0.001 0.000 0.269 171 T C 1.230 175.966 174.700 0.060 0.000 1.042 171 T CA 1.513 63.645 62.100 0.053 0.000 1.140 171 T CB -0.243 68.658 68.868 0.055 0.000 0.864 171 T HN 0.283 nan 8.240 nan 0.000 0.455 172 D N -0.041 120.416 120.400 0.095 0.000 2.339 172 D HA 0.239 4.880 4.640 0.001 0.000 0.217 172 D C 1.422 177.741 176.300 0.032 0.000 1.050 172 D CA 0.372 54.426 54.000 0.089 0.000 0.856 172 D CB -0.199 40.715 40.800 0.191 0.000 0.922 172 D HN 0.437 nan 8.370 nan 0.000 0.518 173 G N 1.828 110.637 108.800 0.015 0.000 2.273 173 G HA2 -0.330 3.631 3.960 0.001 0.000 0.280 173 G HA3 -0.330 3.631 3.960 0.001 0.000 0.280 173 G C 0.856 175.729 174.900 -0.045 0.000 1.047 173 G CA -0.156 44.938 45.100 -0.011 0.000 0.869 173 G HN 0.191 nan 8.290 nan 0.000 0.502 174 R N -0.631 119.819 120.500 -0.084 0.000 2.555 174 R HA 0.162 4.502 4.340 0.001 0.000 0.272 174 R C 2.033 178.240 176.300 -0.155 0.000 1.089 174 R CA 0.163 56.157 56.100 -0.177 0.000 1.126 174 R CB 0.100 30.152 30.300 -0.413 0.000 1.250 174 R HN 0.575 nan 8.270 nan 0.000 0.551 175 Q N 0.193 119.941 119.800 -0.086 0.000 2.197 175 Q HA -0.119 4.222 4.340 0.001 0.000 0.207 175 Q C 1.903 177.865 176.000 -0.063 0.000 0.984 175 Q CA 2.112 57.877 55.803 -0.063 0.000 0.869 175 Q CB -0.120 28.595 28.738 -0.037 0.000 0.906 175 Q HN 0.342 nan 8.270 nan 0.000 0.426 176 A N -0.805 121.975 122.820 -0.067 0.000 2.067 176 A HA 0.082 4.402 4.320 0.001 0.000 0.217 176 A C 0.761 178.304 177.584 -0.069 0.000 1.156 176 A CA 0.532 52.536 52.037 -0.056 0.000 0.683 176 A CB 0.330 19.301 19.000 -0.048 0.000 0.808 176 A HN 0.277 nan 8.150 nan 0.000 0.455 177 L N 0.128 121.287 121.223 -0.108 0.000 2.448 177 L HA 0.392 4.733 4.340 0.001 0.000 0.257 177 L C -2.964 173.787 176.870 -0.199 0.000 1.504 177 L CA -1.879 52.889 54.840 -0.119 0.000 0.852 177 L CB 1.434 43.426 42.059 -0.111 0.000 1.051 177 L HN -0.140 nan 8.230 nan 0.000 0.518 178 P HA 0.021 nan 4.420 nan 0.000 0.265 178 P C -0.999 176.231 177.300 -0.118 0.000 1.187 178 P CA 0.331 63.335 63.100 -0.160 0.000 0.766 178 P CB 0.140 31.808 31.700 -0.053 0.000 0.820 179 Y N 1.075 121.398 120.300 0.038 0.000 2.497 179 Y HA 0.122 4.673 4.550 0.001 0.000 0.334 179 Y C 1.399 177.328 175.900 0.048 0.000 1.199 179 Y CA 0.794 58.927 58.100 0.055 0.000 1.425 179 Y CB 0.149 38.644 38.460 0.058 0.000 1.291 179 Y HN 0.339 nan 8.280 nan 0.000 0.562 180 Q N 1.732 121.671 119.800 0.231 0.000 2.359 180 Q HA 0.667 5.008 4.340 0.001 0.000 0.275 180 Q C -1.695 174.362 176.000 0.094 0.000 1.082 180 Q CA -1.378 54.512 55.803 0.146 0.000 0.849 180 Q CB 2.783 31.634 28.738 0.189 0.000 1.377 180 Q HN 0.536 nan 8.270 nan 0.000 0.452 181 L N 0.802 122.054 121.223 0.048 0.000 2.409 181 L HA 0.625 4.965 4.340 0.001 0.000 0.272 181 L C -1.061 175.817 176.870 0.014 0.000 0.980 181 L CA 0.089 54.931 54.840 0.003 0.000 0.826 181 L CB 2.087 44.133 42.059 -0.022 0.000 1.268 181 L HN 0.819 nan 8.230 nan 0.000 0.407 182 T N 2.758 117.322 114.554 0.016 0.000 2.838 182 T HA 0.836 5.186 4.350 0.001 0.000 0.292 182 T C -0.382 174.359 174.700 0.067 0.000 1.113 182 T CA -0.560 61.574 62.100 0.056 0.000 1.008 182 T CB 1.581 70.496 68.868 0.077 0.000 1.259 182 T HN 0.887 nan 8.240 nan 0.000 0.520 183 I N -1.963 118.676 120.570 0.115 0.000 2.994 183 I HA 0.896 5.066 4.170 0.001 0.000 0.306 183 I C -0.971 175.263 176.117 0.195 0.000 1.195 183 I CA -1.838 59.560 61.300 0.165 0.000 1.001 183 I CB 1.859 39.977 38.000 0.197 0.000 1.244 183 I HN 0.963 nan 8.210 nan 0.000 0.437 184 A N 2.504 125.454 122.820 0.217 0.000 2.292 184 A HA 0.862 5.182 4.320 0.001 0.000 0.319 184 A C -0.011 177.680 177.584 0.180 0.000 1.206 184 A CA -0.177 51.986 52.037 0.209 0.000 0.835 184 A CB 0.770 19.883 19.000 0.189 0.000 1.164 184 A HN 1.135 nan 8.150 nan 0.000 0.505 185 G N 0.346 109.263 108.800 0.194 0.000 2.481 185 G HA2 0.668 4.628 3.960 0.001 0.000 0.315 185 G HA3 0.668 4.628 3.960 0.001 0.000 0.315 185 G C 0.061 175.136 174.900 0.291 0.000 1.231 185 G CA -0.053 45.223 45.100 0.292 0.000 0.968 185 G HN 1.398 nan 8.290 nan 0.000 0.482 186 A N -0.261 122.787 122.820 0.381 0.000 2.520 186 A HA 0.522 4.843 4.320 0.001 0.000 0.235 186 A C 1.484 179.125 177.584 0.094 0.000 1.065 186 A CA 0.732 52.853 52.037 0.139 0.000 0.764 186 A CB 0.510 19.394 19.000 -0.193 0.000 1.002 186 A HN 1.408 nan 8.150 nan 0.000 0.502 187 G N 1.461 110.267 108.800 0.009 0.000 2.651 187 G HA2 0.391 4.351 3.960 0.001 0.000 0.207 187 G HA3 0.391 4.351 3.960 0.001 0.000 0.207 187 G C 0.766 175.655 174.900 -0.018 0.000 1.131 187 G CA 0.652 45.740 45.100 -0.020 0.000 0.816 187 G HN 1.180 nan 8.290 nan 0.000 0.534 188 G N -0.140 108.656 108.800 -0.006 0.000 2.444 188 G HA2 0.464 4.425 3.960 0.001 0.000 0.268 188 G HA3 0.464 4.425 3.960 0.001 0.000 0.268 188 G C 1.133 175.950 174.900 -0.139 0.000 1.203 188 G CA 0.426 45.510 45.100 -0.026 0.000 0.835 188 G HN 0.391 nan 8.290 nan 0.000 0.543 189 A N 1.826 124.479 122.820 -0.280 0.000 1.972 189 A HA 0.012 4.332 4.320 0.001 0.000 0.219 189 A C 1.931 179.176 177.584 -0.565 0.000 1.169 189 A CA 1.288 53.017 52.037 -0.513 0.000 0.635 189 A CB -0.427 18.202 19.000 -0.618 0.000 0.810 189 A HN 0.588 nan 8.150 nan 0.000 0.446 190 F N -1.261 118.548 119.950 -0.236 0.000 2.051 190 F HA -0.098 4.429 4.527 0.001 0.000 0.296 190 F C 2.033 177.565 175.800 -0.447 0.000 1.122 190 F CA 1.494 59.292 58.000 -0.338 0.000 1.201 190 F CB -0.982 37.787 39.000 -0.385 0.000 0.978 190 F HN 0.219 nan 8.300 nan 0.000 0.472 191 F N -0.749 119.133 119.950 -0.112 0.000 2.293 191 F HA -0.044 4.483 4.527 0.000 0.000 0.297 191 F C 2.169 177.664 175.800 -0.508 0.000 1.089 191 F CA 0.392 58.183 58.000 -0.349 0.000 1.377 191 F CB -0.958 37.630 39.000 -0.687 0.000 1.051 191 F HN -0.108 nan 8.300 nan 0.000 0.511 192 L N 0.435 121.442 121.223 -0.360 0.000 2.127 192 L HA -0.204 4.136 4.340 0.001 0.000 0.211 192 L C 2.537 178.989 176.870 -0.698 0.000 1.089 192 L CA 2.062 56.539 54.840 -0.605 0.000 0.757 192 L CB -1.177 40.617 42.059 -0.442 0.000 0.899 192 L HN 0.192 nan 8.230 nan 0.000 0.434 193 S N -1.067 114.327 115.700 -0.509 0.000 2.469 193 S HA -0.202 4.268 4.470 0.001 0.000 0.238 193 S C 2.020 176.437 174.600 -0.306 0.000 0.998 193 S CA 0.837 58.776 58.200 -0.435 0.000 0.957 193 S CB -0.647 62.320 63.200 -0.389 0.000 0.764 193 S HN 0.580 nan 8.310 nan 0.000 0.514 194 R N 0.192 120.529 120.500 -0.273 0.000 2.092 194 R HA -0.045 4.295 4.340 0.001 0.000 0.231 194 R C 1.554 177.821 176.300 -0.055 0.000 1.119 194 R CA 1.752 57.789 56.100 -0.105 0.000 0.970 194 R CB -0.325 30.000 30.300 0.042 0.000 0.864 194 R HN 0.904 nan 8.270 nan 0.000 0.440 195 Y N -5.196 115.051 120.300 -0.089 0.000 2.610 195 Y HA 0.227 4.777 4.550 0.000 0.000 0.254 195 Y C 1.322 177.196 175.900 -0.045 0.000 1.110 195 Y CA -1.308 56.746 58.100 -0.077 0.000 1.238 195 Y CB -0.708 37.683 38.460 -0.115 0.000 1.322 195 Y HN -0.134 nan 8.280 nan 0.000 0.547 196 Y N 2.787 122.768 120.300 -0.531 0.000 2.102 196 Y HA -0.323 4.228 4.550 0.000 0.000 0.280 196 Y C 2.736 178.513 175.900 -0.206 0.000 1.178 196 Y CA 2.639 60.485 58.100 -0.423 0.000 1.146 196 Y CB -0.550 37.605 38.460 -0.509 0.000 0.968 196 Y HN 0.362 nan 8.280 nan 0.000 0.504 197 S N -0.612 114.967 115.700 -0.200 0.000 2.440 197 S HA -0.204 4.267 4.470 0.001 0.000 0.238 197 S C 1.478 175.988 174.600 -0.151 0.000 1.010 197 S CA 1.579 59.648 58.200 -0.220 0.000 0.972 197 S CB -0.445 62.668 63.200 -0.145 0.000 0.774 197 S HN 0.594 nan 8.310 nan 0.000 0.501 198 K N 0.268 120.624 120.400 -0.074 0.000 2.455 198 K HA 0.420 4.740 4.320 0.001 0.000 0.206 198 K C 1.107 177.721 176.600 0.022 0.000 1.027 198 K CA -0.205 56.080 56.287 -0.003 0.000 1.113 198 K CB 0.048 32.580 32.500 0.054 0.000 0.850 198 K HN 0.275 nan 8.250 nan 0.000 0.503 199 L N 0.791 121.987 121.223 -0.045 0.000 2.051 199 L HA -0.306 4.034 4.340 0.001 0.000 0.214 199 L C 2.453 179.341 176.870 0.031 0.000 1.076 199 L CA 1.650 56.499 54.840 0.015 0.000 0.758 199 L CB -0.452 41.539 42.059 -0.114 0.000 0.890 199 L HN 0.318 nan 8.230 nan 0.000 0.433 200 A N -0.699 122.119 122.820 -0.005 0.000 1.877 200 A HA -0.274 4.046 4.320 0.001 0.000 0.216 200 A C 2.160 179.758 177.584 0.023 0.000 1.186 200 A CA 1.742 53.788 52.037 0.015 0.000 0.620 200 A CB -0.490 18.515 19.000 0.009 0.000 0.822 200 A HN 0.509 nan 8.150 nan 0.000 0.443 201 Q N -0.702 119.112 119.800 0.023 0.000 2.124 201 Q HA -0.081 4.259 4.340 0.001 0.000 0.202 201 Q C 2.017 178.028 176.000 0.017 0.000 0.977 201 Q CA 1.439 57.254 55.803 0.020 0.000 0.850 201 Q CB -0.300 28.454 28.738 0.027 0.000 0.901 201 Q HN 0.749 nan 8.270 nan 0.000 0.429 202 I N -0.196 120.402 120.570 0.047 0.000 2.252 202 I HA -0.222 3.948 4.170 0.001 0.000 0.245 202 I C 1.969 178.099 176.117 0.021 0.000 1.102 202 I CA 0.820 62.145 61.300 0.043 0.000 1.385 202 I CB -0.009 38.079 38.000 0.147 0.000 1.064 202 I HN 0.023 nan 8.210 nan 0.000 0.414 203 V N 0.657 120.601 119.914 0.050 0.000 2.951 203 V HA -0.074 4.046 4.120 0.001 0.000 0.255 203 V C 2.600 178.700 176.094 0.009 0.000 1.088 203 V CA 1.202 63.529 62.300 0.045 0.000 1.109 203 V CB -0.616 31.255 31.823 0.079 0.000 0.724 203 V HN 0.424 nan 8.190 nan 0.000 0.471 204 A N 1.733 124.554 122.820 0.001 0.000 1.903 204 A HA -0.166 4.155 4.320 0.001 0.000 0.219 204 A C 0.700 178.268 177.584 -0.027 0.000 1.191 204 A CA 2.375 54.405 52.037 -0.011 0.000 0.638 204 A CB -1.831 17.165 19.000 -0.008 0.000 0.823 204 A HN 0.595 nan 8.150 nan 0.000 0.451 205 P HA 0.163 nan 4.420 nan 0.000 0.249 205 P C -0.053 177.217 177.300 -0.049 0.000 1.229 205 P CA 0.358 63.431 63.100 -0.045 0.000 0.788 205 P CB -0.098 31.568 31.700 -0.057 0.000 1.072 206 L N -0.124 121.071 121.223 -0.047 0.000 2.360 206 L HA 0.320 4.661 4.340 0.001 0.000 0.271 206 L C 1.429 178.238 176.870 -0.102 0.000 1.057 206 L CA -0.665 54.146 54.840 -0.049 0.000 0.803 206 L CB 0.881 42.932 42.059 -0.012 0.000 1.207 206 L HN -0.274 nan 8.230 nan 0.000 0.445 207 D N 0.276 120.588 120.400 -0.147 0.000 2.183 207 D HA 0.001 4.641 4.640 0.001 0.000 0.205 207 D C -0.565 175.337 176.300 -0.663 0.000 0.962 207 D CA 1.683 55.447 54.000 -0.393 0.000 0.849 207 D CB 0.422 41.018 40.800 -0.341 0.000 0.978 207 D HN 0.298 nan 8.370 nan 0.000 0.488 208 Y N -0.836 119.455 120.300 -0.014 0.000 2.581 208 Y HA 0.406 4.956 4.550 0.000 0.000 0.337 208 Y C -0.694 175.208 175.900 0.003 0.000 1.108 208 Y CA -0.933 57.155 58.100 -0.020 0.000 1.033 208 Y CB 1.966 40.382 38.460 -0.074 0.000 1.318 208 Y HN -0.291 nan 8.280 nan 0.000 0.459 209 I N 2.502 123.193 120.570 0.202 0.000 2.389 209 I HA 0.459 4.630 4.170 0.001 0.000 0.288 209 I C -1.217 174.974 176.117 0.122 0.000 0.999 209 I CA -0.507 60.885 61.300 0.153 0.000 1.129 209 I CB 0.712 38.805 38.000 0.154 0.000 1.288 209 I HN 0.708 nan 8.210 nan 0.000 0.444 210 N N 8.210 126.987 118.700 0.129 0.000 2.439 210 N HA 0.315 5.056 4.740 0.001 0.000 0.243 210 N C -0.959 174.611 175.510 0.099 0.000 1.088 210 N CA -0.485 52.639 53.050 0.122 0.000 0.940 210 N CB 0.829 39.445 38.487 0.215 0.000 1.180 210 N HN 0.470 nan 8.380 nan 0.000 0.505 211 L N 2.820 124.059 121.223 0.025 0.000 2.361 211 L HA 0.186 4.527 4.340 0.001 0.000 0.278 211 L C 0.654 177.469 176.870 -0.091 0.000 1.113 211 L CA -0.013 54.798 54.840 -0.049 0.000 0.849 211 L CB 0.468 42.444 42.059 -0.140 0.000 1.155 211 L HN 0.526 nan 8.230 nan 0.000 0.452 212 M N 3.497 122.981 119.600 -0.194 0.000 3.596 212 M HA 0.060 4.540 4.480 0.001 0.000 0.219 212 M C 0.300 176.173 176.300 -0.712 0.000 1.471 212 M CA -0.133 54.777 55.300 -0.651 0.000 1.644 212 M CB -0.581 31.726 32.600 -0.488 0.000 1.083 212 M HN 0.524 nan 8.290 nan 0.000 0.579 213 T N 0.111 114.399 114.554 -0.443 0.000 4.313 213 T HA 0.333 4.683 4.350 0.001 0.000 0.272 213 T C -0.557 174.132 174.700 -0.017 0.000 1.298 213 T CA -0.285 61.708 62.100 -0.179 0.000 1.124 213 T CB -1.074 67.763 68.868 -0.052 0.000 1.352 213 T HN 0.530 nan 8.240 nan 0.000 1.013 214 Y N -2.788 117.590 120.300 0.131 0.000 2.788 214 Y HA 0.539 5.090 4.550 0.000 0.000 0.335 214 Y C -0.305 175.716 175.900 0.202 0.000 1.287 214 Y CA -1.910 56.288 58.100 0.163 0.000 1.068 214 Y CB -0.110 38.471 38.460 0.201 0.000 1.340 214 Y HN 0.127 nan 8.280 nan 0.000 0.449 215 D N 0.052 120.778 120.400 0.543 0.000 2.911 215 D HA -0.164 4.476 4.640 0.001 0.000 0.227 215 D C 0.411 176.965 176.300 0.422 0.000 1.164 215 D CA 1.250 55.565 54.000 0.526 0.000 0.782 215 D CB -0.909 40.149 40.800 0.431 0.000 1.094 215 D HN 0.715 nan 8.370 nan 0.000 0.425 216 L N -1.636 119.747 121.223 0.268 0.000 2.591 216 L HA 0.343 4.683 4.340 0.001 0.000 0.228 216 L C 1.099 178.019 176.870 0.083 0.000 1.133 216 L CA 0.687 55.607 54.840 0.133 0.000 0.880 216 L CB -0.026 42.057 42.059 0.039 0.000 1.033 216 L HN 0.210 nan 8.230 nan 0.000 0.450 217 A N -0.751 122.149 122.820 0.135 0.000 2.606 217 A HA 0.832 5.152 4.320 0.001 0.000 0.293 217 A C -0.498 176.956 177.584 -0.217 0.000 1.082 217 A CA 0.074 52.114 52.037 0.005 0.000 0.685 217 A CB 1.619 20.673 19.000 0.091 0.000 1.284 217 A HN 0.076 nan 8.150 nan 0.000 0.408 218 G N -0.634 107.832 108.800 -0.558 0.000 2.328 218 G HA2 0.497 4.458 3.960 0.001 0.000 0.295 218 G HA3 0.497 4.458 3.960 0.001 0.000 0.295 218 G C -2.889 171.369 174.900 -1.070 0.000 1.413 218 G CA -0.064 44.335 45.100 -1.168 0.000 0.817 218 G HN 0.343 nan 8.290 nan 0.000 0.546 219 P HA -0.097 nan 4.420 nan 0.000 0.217 219 P C 1.515 178.806 177.300 -0.015 0.000 1.151 219 P CA 2.142 64.963 63.100 -0.465 0.000 0.849 219 P CB -0.057 31.523 31.700 -0.200 0.000 0.787 220 W N -0.757 120.599 121.300 0.094 0.000 2.848 220 W HA 0.101 4.761 4.660 0.000 0.000 0.241 220 W C -0.013 176.595 176.519 0.149 0.000 1.289 220 W CA 0.154 57.565 57.345 0.109 0.000 1.396 220 W CB -0.821 28.668 29.460 0.048 0.000 1.138 220 W HN -0.153 nan 8.180 nan 0.000 0.677 221 E N 0.457 120.589 120.200 -0.113 0.000 2.207 221 E HA 0.270 4.620 4.350 0.001 0.000 0.270 221 E C 1.266 177.991 176.600 0.209 0.000 0.927 221 E CA 0.135 56.577 56.400 0.070 0.000 0.799 221 E CB 1.463 31.197 29.700 0.057 0.000 1.172 221 E HN 0.034 nan 8.360 nan 0.000 0.404 222 K N 1.232 121.715 120.400 0.139 0.000 2.097 222 K HA -0.008 4.312 4.320 0.001 0.000 0.206 222 K C 1.028 177.706 176.600 0.131 0.000 1.049 222 K CA 1.286 57.628 56.287 0.093 0.000 0.933 222 K CB -0.322 32.173 32.500 -0.009 0.000 0.717 222 K HN 0.247 nan 8.250 nan 0.000 0.442 223 V N 2.192 122.152 119.914 0.077 0.000 2.483 223 V HA 0.310 4.431 4.120 0.001 0.000 0.295 223 V C 0.487 176.515 176.094 -0.108 0.000 1.035 223 V CA -0.581 61.719 62.300 -0.000 0.000 0.896 223 V CB 1.352 33.129 31.823 -0.077 0.000 0.986 223 V HN 0.591 nan 8.190 nan 0.000 0.447 224 T N 1.877 116.216 114.554 -0.358 0.000 2.930 224 T HA 0.390 4.740 4.350 0.001 0.000 0.306 224 T C -0.209 174.069 174.700 -0.704 0.000 1.045 224 T CA -0.161 61.360 62.100 -0.965 0.000 1.134 224 T CB 0.785 68.785 68.868 -1.447 0.000 0.961 224 T HN 0.747 nan 8.240 nan 0.000 0.545 225 N N -0.555 117.764 118.700 -0.635 0.000 3.046 225 N HA 0.176 4.917 4.740 0.001 0.000 0.243 225 N C -1.747 173.665 175.510 -0.162 0.000 1.452 225 N CA -0.724 52.154 53.050 -0.287 0.000 0.882 225 N CB 1.049 39.543 38.487 0.011 0.000 1.425 225 N HN 0.698 nan 8.380 nan 0.000 0.517 226 H N 1.316 120.455 119.070 0.115 0.000 2.803 226 H HA 0.079 4.635 4.556 0.001 0.000 0.330 226 H C 0.426 175.820 175.328 0.111 0.000 1.057 226 H CA 0.349 56.468 56.048 0.119 0.000 1.458 226 H CB 1.135 30.919 29.762 0.037 0.000 1.470 226 H HN 0.569 nan 8.280 nan 0.000 0.560 227 Q N 1.945 121.880 119.800 0.225 0.000 2.451 227 Q HA 0.204 4.544 4.340 0.001 0.000 0.206 227 Q C 0.365 176.478 176.000 0.187 0.000 0.947 227 Q CA 0.797 56.725 55.803 0.208 0.000 0.937 227 Q CB 0.729 29.618 28.738 0.251 0.000 1.025 227 Q HN 0.503 nan 8.270 nan 0.000 0.511 228 A N 0.391 123.305 122.820 0.157 0.000 3.165 228 A HA 0.663 4.983 4.320 0.001 0.000 0.212 228 A C -0.082 177.517 177.584 0.024 0.000 0.935 228 A CA -0.235 51.868 52.037 0.110 0.000 1.100 228 A CB 0.137 19.233 19.000 0.161 0.000 1.260 228 A HN 0.364 nan 8.150 nan 0.000 0.532 229 A N 0.070 122.900 122.820 0.016 0.000 2.546 229 A HA 0.402 4.723 4.320 0.001 0.000 0.243 229 A C 1.199 178.685 177.584 -0.163 0.000 1.063 229 A CA 0.236 52.218 52.037 -0.091 0.000 0.757 229 A CB 0.077 19.058 19.000 -0.031 0.000 0.991 229 A HN 1.372 nan 8.150 nan 0.000 0.503 230 L N 2.958 124.015 121.223 -0.277 0.000 2.044 230 L HA 0.233 4.573 4.340 0.001 0.000 0.205 230 L C 0.111 176.586 176.870 -0.659 0.000 1.075 230 L CA 1.782 56.296 54.840 -0.543 0.000 0.747 230 L CB -0.534 41.120 42.059 -0.675 0.000 0.903 230 L HN 0.606 nan 8.230 nan 0.000 0.435 231 F N -1.339 118.548 119.950 -0.105 0.000 2.654 231 F HA 0.661 5.189 4.527 0.000 0.000 0.334 231 F C 0.896 176.666 175.800 -0.050 0.000 1.078 231 F CA -0.815 57.155 58.000 -0.050 0.000 0.986 231 F CB 0.460 39.444 39.000 -0.027 0.000 1.362 231 F HN -0.127 nan 8.300 nan 0.000 0.498 232 G N -0.352 108.571 108.800 0.206 0.000 2.476 232 G HA2 0.427 4.387 3.960 0.001 0.000 0.286 232 G HA3 0.427 4.387 3.960 0.001 0.000 0.286 232 G C -1.763 173.162 174.900 0.041 0.000 1.177 232 G CA -0.211 44.941 45.100 0.086 0.000 0.870 232 G HN 0.491 nan 8.290 nan 0.000 0.528 233 D N 0.410 120.803 120.400 -0.012 0.000 2.408 233 D HA 0.459 5.099 4.640 0.001 0.000 0.243 233 D C 1.094 177.322 176.300 -0.120 0.000 1.075 233 D CA -0.228 53.750 54.000 -0.036 0.000 0.832 233 D CB 1.725 42.541 40.800 0.027 0.000 1.162 233 D HN 0.306 nan 8.370 nan 0.000 0.515 234 A N 3.370 126.141 122.820 -0.082 0.000 2.131 234 A HA -0.002 4.319 4.320 0.001 0.000 0.220 234 A C 1.840 179.325 177.584 -0.165 0.000 1.158 234 A CA 1.736 53.714 52.037 -0.099 0.000 0.665 234 A CB -0.298 18.669 19.000 -0.054 0.000 0.795 234 A HN 0.595 nan 8.150 nan 0.000 0.460 235 A N -0.528 122.173 122.820 -0.198 0.000 2.169 235 A HA 0.440 4.760 4.320 0.001 0.000 0.212 235 A C 1.425 178.576 177.584 -0.723 0.000 1.153 235 A CA 0.789 52.676 52.037 -0.250 0.000 0.756 235 A CB -0.680 18.318 19.000 -0.003 0.000 0.813 235 A HN 0.663 nan 8.150 nan 0.000 0.471 236 G N 0.329 108.510 108.800 -1.031 0.000 2.562 236 G HA2 0.483 4.443 3.960 0.001 0.000 0.275 236 G HA3 0.483 4.443 3.960 0.001 0.000 0.275 236 G C -2.387 172.167 174.900 -0.577 0.000 1.196 236 G CA -1.246 43.027 45.100 -1.377 0.000 0.908 236 G HN 0.194 nan 8.290 nan 0.000 0.524 237 P HA 0.238 nan 4.420 nan 0.000 0.274 237 P C -0.119 177.047 177.300 -0.223 0.000 1.231 237 P CA -0.018 62.901 63.100 -0.302 0.000 0.790 237 P CB 1.182 32.697 31.700 -0.308 0.000 0.951 238 T N -1.321 113.049 114.554 -0.308 0.000 2.930 238 T HA 0.762 5.112 4.350 0.001 0.000 0.290 238 T C -0.648 173.872 174.700 -0.299 0.000 1.052 238 T CA -0.511 61.511 62.100 -0.130 0.000 1.017 238 T CB 0.927 69.762 68.868 -0.054 0.000 1.137 238 T HN 0.194 nan 8.240 nan 0.000 0.511 239 F N -0.616 119.285 119.950 -0.083 0.000 2.629 239 F HA 0.513 5.041 4.527 0.000 0.000 0.316 239 F C -0.504 175.443 175.800 0.245 0.000 1.081 239 F CA -1.750 56.310 58.000 0.099 0.000 0.954 239 F CB 1.166 40.247 39.000 0.135 0.000 1.337 239 F HN 0.739 nan 8.300 nan 0.000 0.474 240 Y N 2.113 122.662 120.300 0.414 0.000 2.511 240 Y HA 0.150 4.701 4.550 0.001 0.000 0.332 240 Y C 0.505 176.558 175.900 0.256 0.000 1.177 240 Y CA -0.318 57.955 58.100 0.290 0.000 1.422 240 Y CB 0.343 38.940 38.460 0.228 0.000 1.271 240 Y HN 0.502 nan 8.280 nan 0.000 0.550 241 N N 5.231 123.575 118.700 -0.594 0.000 2.508 241 N HA 0.082 4.822 4.740 0.001 0.000 0.253 241 N C 0.552 175.512 175.510 -0.916 0.000 1.145 241 N CA 0.627 53.252 53.050 -0.707 0.000 0.973 241 N CB 0.672 38.690 38.487 -0.782 0.000 1.305 241 N HN 0.895 nan 8.380 nan 0.000 0.506 242 A N 4.276 126.710 122.820 -0.643 0.000 2.131 242 A HA -0.121 4.200 4.320 0.001 0.000 0.220 242 A C 2.060 179.303 177.584 -0.568 0.000 1.158 242 A CA 0.834 52.637 52.037 -0.391 0.000 0.665 242 A CB -0.309 18.497 19.000 -0.324 0.000 0.795 242 A HN 0.752 nan 8.150 nan 0.000 0.460 243 L N -1.349 119.308 121.223 -0.942 0.000 2.353 243 L HA -0.144 4.196 4.340 0.001 0.000 0.220 243 L C 2.538 178.684 176.870 -1.207 0.000 1.133 243 L CA 0.879 54.924 54.840 -1.325 0.000 0.798 243 L CB -0.461 40.291 42.059 -2.179 0.000 0.922 243 L HN 0.383 nan 8.230 nan 0.000 0.445 244 R N -0.031 119.993 120.500 -0.793 0.000 2.237 244 R HA -0.095 4.245 4.340 0.001 0.000 0.219 244 R C 1.337 177.545 176.300 -0.152 0.000 1.080 244 R CA 0.654 56.583 56.100 -0.284 0.000 0.995 244 R CB 0.033 30.246 30.300 -0.145 0.000 0.875 244 R HN 0.321 nan 8.270 nan 0.000 0.462 245 E N -0.016 120.074 120.200 -0.182 0.000 2.481 245 E HA 0.144 4.495 4.350 0.001 0.000 0.198 245 E C -0.001 176.509 176.600 -0.151 0.000 1.027 245 E CA -0.032 56.313 56.400 -0.091 0.000 0.900 245 E CB 0.682 30.375 29.700 -0.013 0.000 0.993 245 E HN 0.194 nan 8.360 nan 0.000 0.482 246 A N 1.961 124.626 122.820 -0.258 0.000 2.425 246 A HA 0.091 4.412 4.320 0.001 0.000 0.249 246 A C 0.506 177.974 177.584 -0.192 0.000 1.084 246 A CA -0.353 51.542 52.037 -0.236 0.000 0.781 246 A CB -0.065 18.758 19.000 -0.294 0.000 1.019 246 A HN 0.032 nan 8.150 nan 0.000 0.490 247 N N 2.175 120.790 118.700 -0.141 0.000 2.744 247 N HA 0.133 4.874 4.740 0.001 0.000 0.290 247 N C 0.311 175.723 175.510 -0.164 0.000 1.206 247 N CA 0.257 53.239 53.050 -0.112 0.000 1.119 247 N CB -0.558 37.891 38.487 -0.063 0.000 1.449 247 N HN 0.620 nan 8.380 nan 0.000 0.514 248 L N 0.948 122.008 121.223 -0.272 0.000 2.408 248 L HA 0.290 4.631 4.340 0.001 0.000 0.215 248 L C 1.518 178.235 176.870 -0.254 0.000 1.081 248 L CA 0.399 54.946 54.840 -0.489 0.000 0.840 248 L CB -0.116 41.217 42.059 -1.210 0.000 1.002 248 L HN 0.639 nan 8.230 nan 0.000 0.468 249 G N -0.884 107.879 108.800 -0.062 0.000 2.147 249 G HA2 -0.227 3.733 3.960 0.001 0.000 0.244 249 G HA3 -0.227 3.733 3.960 0.001 0.000 0.244 249 G C -0.380 174.733 174.900 0.354 0.000 1.005 249 G CA -0.305 44.875 45.100 0.133 0.000 0.713 249 G HN 0.106 nan 8.290 nan 0.000 0.515 250 W N 0.944 122.286 121.300 0.070 0.000 2.509 250 W HA 0.761 5.422 4.660 0.001 0.000 0.351 250 W C 1.042 177.610 176.519 0.082 0.000 1.107 250 W CA -1.048 56.334 57.345 0.062 0.000 1.264 250 W CB 0.784 30.273 29.460 0.049 0.000 1.312 250 W HN 0.536 nan 8.180 nan 0.000 0.608 251 S N 0.122 116.013 115.700 0.317 0.000 2.634 251 S HA 0.053 4.524 4.470 0.001 0.000 0.261 251 S C 0.669 175.447 174.600 0.297 0.000 1.271 251 S CA -0.364 57.998 58.200 0.271 0.000 0.985 251 S CB 0.812 64.147 63.200 0.226 0.000 0.968 251 S HN 0.595 nan 8.310 nan 0.000 0.568 252 W N 1.198 122.578 121.300 0.133 0.000 2.335 252 W HA -0.103 4.557 4.660 0.000 0.000 0.311 252 W C 2.214 178.792 176.519 0.099 0.000 1.213 252 W CA 1.918 59.334 57.345 0.118 0.000 1.274 252 W CB -0.229 29.289 29.460 0.097 0.000 1.148 252 W HN 0.801 nan 8.180 nan 0.000 0.498 253 E N 0.343 120.822 120.200 0.464 0.000 2.085 253 E HA -0.245 4.105 4.350 0.001 0.000 0.194 253 E C 1.854 178.459 176.600 0.009 0.000 0.994 253 E CA 2.009 58.565 56.400 0.260 0.000 0.801 253 E CB -0.650 29.196 29.700 0.244 0.000 0.743 253 E HN 0.587 nan 8.360 nan 0.000 0.453 254 E N 0.568 120.784 120.200 0.028 0.000 2.077 254 E HA -0.124 4.227 4.350 0.001 0.000 0.193 254 E C 2.389 178.967 176.600 -0.037 0.000 0.989 254 E CA 0.623 56.982 56.400 -0.068 0.000 0.800 254 E CB -0.128 29.519 29.700 -0.088 0.000 0.746 254 E HN 0.189 nan 8.360 nan 0.000 0.452 255 L N 0.650 121.913 121.223 0.067 0.000 2.056 255 L HA -0.155 4.186 4.340 0.001 0.000 0.207 255 L C 2.594 179.368 176.870 -0.160 0.000 1.078 255 L CA 1.263 56.151 54.840 0.081 0.000 0.749 255 L CB -0.540 41.584 42.059 0.107 0.000 0.901 255 L HN 0.135 nan 8.230 nan 0.000 0.433 256 T N -0.787 113.543 114.554 -0.373 0.000 2.746 256 T HA -0.168 4.182 4.350 0.001 0.000 0.267 256 T C 2.053 176.569 174.700 -0.307 0.000 1.039 256 T CA 1.204 63.026 62.100 -0.464 0.000 1.142 256 T CB -0.148 68.204 68.868 -0.861 0.000 0.866 256 T HN 0.259 nan 8.240 nan 0.000 0.444 257 R N 0.710 121.048 120.500 -0.269 0.000 2.090 257 R HA 0.144 4.484 4.340 0.001 0.000 0.228 257 R C 2.731 178.839 176.300 -0.320 0.000 1.110 257 R CA 1.130 57.086 56.100 -0.241 0.000 0.973 257 R CB -0.288 29.895 30.300 -0.195 0.000 0.869 257 R HN 0.342 nan 8.270 nan 0.000 0.440 258 A N 0.364 122.914 122.820 -0.451 0.000 1.970 258 A HA -0.001 4.320 4.320 0.001 0.000 0.216 258 A C 0.292 177.410 177.584 -0.776 0.000 1.170 258 A CA 0.768 52.390 52.037 -0.691 0.000 0.645 258 A CB 0.193 18.616 19.000 -0.960 0.000 0.816 258 A HN 0.170 nan 8.150 nan 0.000 0.447 259 F N -0.156 119.714 119.950 -0.132 0.000 2.531 259 F HA 0.389 4.916 4.527 0.001 0.000 0.333 259 F C -2.821 172.800 175.800 -0.298 0.000 1.292 259 F CA -3.666 54.196 58.000 -0.230 0.000 1.184 259 F CB 0.256 39.070 39.000 -0.309 0.000 1.426 259 F HN -0.098 nan 8.300 nan 0.000 0.559 260 P HA 0.069 nan 4.420 nan 0.000 0.265 260 P C -0.046 177.210 177.300 -0.073 0.000 1.187 260 P CA 0.345 63.355 63.100 -0.150 0.000 0.766 260 P CB 0.944 32.524 31.700 -0.200 0.000 0.820 261 S N 1.917 117.600 115.700 -0.028 0.000 2.543 261 S HA 0.553 5.023 4.470 0.001 0.000 0.273 261 S C -2.836 171.818 174.600 0.090 0.000 1.152 261 S CA -1.168 57.052 58.200 0.033 0.000 0.910 261 S CB 0.634 63.740 63.200 -0.156 0.000 1.105 261 S HN 0.238 nan 8.310 nan 0.000 0.465 262 P HA 0.499 nan 4.420 nan 0.000 0.274 262 P C -0.921 176.549 177.300 0.283 0.000 1.237 262 P CA -0.280 62.949 63.100 0.215 0.000 0.793 262 P CB 0.224 32.014 31.700 0.150 0.000 0.977 263 F N -1.951 118.046 119.950 0.079 0.000 2.640 263 F HA 0.634 5.162 4.527 0.000 0.000 0.324 263 F C -0.728 175.166 175.800 0.157 0.000 1.077 263 F CA -1.565 56.497 58.000 0.104 0.000 0.965 263 F CB 0.541 39.625 39.000 0.141 0.000 1.351 263 F HN 0.113 nan 8.300 nan 0.000 0.487 264 S N 2.120 117.770 115.700 -0.082 0.000 2.452 264 S HA 0.405 4.876 4.470 0.001 0.000 0.284 264 S C -0.570 173.791 174.600 -0.399 0.000 1.171 264 S CA -0.416 57.672 58.200 -0.187 0.000 1.064 264 S CB 0.729 63.926 63.200 -0.005 0.000 0.967 264 S HN 0.590 nan 8.310 nan 0.000 0.484 265 L N 5.661 126.561 121.223 -0.539 0.000 2.515 265 L HA 0.263 4.604 4.340 0.001 0.000 0.281 265 L C 0.733 177.496 176.870 -0.178 0.000 1.131 265 L CA 0.717 55.258 54.840 -0.498 0.000 0.905 265 L CB -0.945 40.734 42.059 -0.633 0.000 1.246 265 L HN 0.856 nan 8.230 nan 0.000 0.463 266 T N 0.003 114.512 114.554 -0.075 0.000 2.838 266 T HA 0.456 4.806 4.350 0.001 0.000 0.292 266 T C 1.047 175.705 174.700 -0.070 0.000 1.113 266 T CA -0.553 61.517 62.100 -0.050 0.000 1.008 266 T CB 0.994 69.853 68.868 -0.015 0.000 1.259 266 T HN -0.031 nan 8.240 nan 0.000 0.520 267 V N 0.782 120.617 119.914 -0.133 0.000 2.358 267 V HA -0.074 4.046 4.120 0.001 0.000 0.246 267 V C 2.527 178.502 176.094 -0.197 0.000 1.047 267 V CA 2.467 64.667 62.300 -0.166 0.000 1.035 267 V CB -1.022 30.662 31.823 -0.232 0.000 0.658 267 V HN 1.102 nan 8.190 nan 0.000 0.452 268 D N 0.445 120.671 120.400 -0.291 0.000 2.123 268 D HA -0.183 4.457 4.640 0.001 0.000 0.196 268 D C 2.090 178.428 176.300 0.064 0.000 0.992 268 D CA 1.636 55.563 54.000 -0.122 0.000 0.833 268 D CB -0.151 40.652 40.800 0.005 0.000 0.954 268 D HN 0.368 nan 8.370 nan 0.000 0.455 269 A N 0.587 123.419 122.820 0.019 0.000 1.865 269 A HA -0.005 4.315 4.320 0.001 0.000 0.217 269 A C 2.454 179.881 177.584 -0.261 0.000 1.191 269 A CA 2.459 54.385 52.037 -0.185 0.000 0.623 269 A CB -1.330 17.691 19.000 0.034 0.000 0.826 269 A HN 0.366 nan 8.150 nan 0.000 0.444 270 A N -0.649 122.117 122.820 -0.089 0.000 1.883 270 A HA -0.035 4.285 4.320 0.001 0.000 0.217 270 A C 2.263 179.902 177.584 0.093 0.000 1.186 270 A CA 1.973 54.002 52.037 -0.014 0.000 0.624 270 A CB -1.030 17.961 19.000 -0.015 0.000 0.822 270 A HN 0.430 nan 8.150 nan 0.000 0.444 271 V N -0.091 119.867 119.914 0.073 0.000 2.295 271 V HA -0.250 3.870 4.120 0.001 0.000 0.246 271 V C 2.733 178.951 176.094 0.208 0.000 1.049 271 V CA 2.032 64.422 62.300 0.151 0.000 1.024 271 V CB -0.774 31.208 31.823 0.265 0.000 0.648 271 V HN 0.528 nan 8.190 nan 0.000 0.447 272 Q N -0.176 119.734 119.800 0.182 0.000 2.124 272 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 272 Q C 2.253 178.360 176.000 0.178 0.000 0.977 272 Q CA 1.548 57.477 55.803 0.209 0.000 0.850 272 Q CB -0.434 28.488 28.738 0.307 0.000 0.901 272 Q HN 0.713 nan 8.270 nan 0.000 0.429 273 Q N -0.733 119.082 119.800 0.025 0.000 2.124 273 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 273 Q C 1.791 177.960 176.000 0.283 0.000 0.977 273 Q CA 1.289 57.144 55.803 0.086 0.000 0.850 273 Q CB -0.135 28.497 28.738 -0.177 0.000 0.901 273 Q HN 0.541 nan 8.270 nan 0.000 0.429 274 H N -0.081 119.099 119.070 0.184 0.000 2.363 274 H HA -0.011 4.545 4.556 0.000 0.000 0.301 274 H C 1.816 177.235 175.328 0.152 0.000 1.074 274 H CA 1.088 57.251 56.048 0.191 0.000 1.354 274 H CB 0.019 29.868 29.762 0.144 0.000 1.397 274 H HN 0.103 nan 8.280 nan 0.000 0.516 275 L N -0.334 121.047 121.223 0.264 0.000 2.191 275 L HA -0.160 4.180 4.340 0.001 0.000 0.212 275 L C 2.356 179.316 176.870 0.150 0.000 1.103 275 L CA 0.858 55.806 54.840 0.179 0.000 0.769 275 L CB -0.297 41.856 42.059 0.157 0.000 0.908 275 L HN 0.341 nan 8.230 nan 0.000 0.438 276 M N -0.902 118.811 119.600 0.187 0.000 2.279 276 M HA -0.100 4.380 4.480 0.001 0.000 0.264 276 M C 0.617 177.007 176.300 0.150 0.000 1.062 276 M CA 1.136 56.540 55.300 0.174 0.000 1.099 276 M CB 0.260 33.014 32.600 0.257 0.000 1.394 276 M HN 0.064 nan 8.290 nan 0.000 0.426 277 M N 1.877 121.559 119.600 0.135 0.000 2.162 277 M HA 0.120 4.601 4.480 0.001 0.000 0.356 277 M C -0.032 176.296 176.300 0.047 0.000 1.303 277 M CA 0.080 55.418 55.300 0.063 0.000 1.116 277 M CB 0.398 32.936 32.600 -0.103 0.000 1.632 277 M HN 0.130 nan 8.290 nan 0.000 0.469 278 E N 1.182 121.409 120.200 0.045 0.000 2.452 278 E HA 0.223 4.573 4.350 0.001 0.000 0.261 278 E C 1.054 177.670 176.600 0.026 0.000 0.987 278 E CA 1.119 57.538 56.400 0.032 0.000 0.926 278 E CB 0.387 30.105 29.700 0.030 0.000 0.934 278 E HN 0.908 nan 8.360 nan 0.000 0.452 279 G N 2.599 111.415 108.800 0.026 0.000 2.176 279 G HA2 -0.247 3.713 3.960 0.001 0.000 0.253 279 G HA3 -0.247 3.713 3.960 0.001 0.000 0.253 279 G C -0.042 174.877 174.900 0.033 0.000 0.979 279 G CA 0.126 45.241 45.100 0.024 0.000 0.641 279 G HN 0.506 nan 8.290 nan 0.000 0.530 280 V N 3.555 123.497 119.914 0.047 0.000 2.277 280 V HA 0.434 4.554 4.120 0.001 0.000 0.269 280 V C -1.352 174.787 176.094 0.075 0.000 1.036 280 V CA -1.326 61.018 62.300 0.073 0.000 0.821 280 V CB 1.298 33.185 31.823 0.106 0.000 1.052 280 V HN 0.296 nan 8.190 nan 0.000 0.462 281 P HA 0.156 nan 4.420 nan 0.000 0.276 281 P C 1.028 178.369 177.300 0.068 0.000 1.230 281 P CA -0.078 63.053 63.100 0.051 0.000 0.776 281 P CB 1.544 33.262 31.700 0.030 0.000 0.888 282 S N 2.911 118.650 115.700 0.065 0.000 2.383 282 S HA -0.202 4.269 4.470 0.001 0.000 0.229 282 S C 1.911 176.556 174.600 0.075 0.000 1.030 282 S CA 1.063 59.306 58.200 0.072 0.000 1.002 282 S CB -1.273 61.960 63.200 0.055 0.000 0.829 282 S HN 0.519 nan 8.310 nan 0.000 0.467 283 A N 1.641 124.499 122.820 0.063 0.000 2.125 283 A HA 0.008 4.328 4.320 0.001 0.000 0.219 283 A C 2.171 179.826 177.584 0.119 0.000 1.156 283 A CA 1.296 53.379 52.037 0.077 0.000 0.671 283 A CB -0.432 18.597 19.000 0.048 0.000 0.794 283 A HN 0.626 nan 8.150 nan 0.000 0.459 284 K N -0.838 119.620 120.400 0.097 0.000 2.379 284 K HA 0.260 4.580 4.320 0.001 0.000 0.194 284 K C -0.234 176.486 176.600 0.199 0.000 1.031 284 K CA -0.021 56.339 56.287 0.122 0.000 1.037 284 K CB 0.198 32.721 32.500 0.038 0.000 0.824 284 K HN 0.451 nan 8.250 nan 0.000 0.516 285 I N 2.171 122.826 120.570 0.142 0.000 2.416 285 I HA 0.029 4.200 4.170 0.001 0.000 0.288 285 I C -0.357 175.814 176.117 0.090 0.000 1.051 285 I CA -0.377 60.985 61.300 0.102 0.000 1.375 285 I CB 1.140 39.185 38.000 0.074 0.000 1.407 285 I HN -0.274 nan 8.210 nan 0.000 0.516 286 V N 7.697 127.645 119.914 0.056 0.000 2.409 286 V HA 0.289 4.409 4.120 0.001 0.000 0.291 286 V C 0.100 176.216 176.094 0.037 0.000 1.020 286 V CA -0.663 61.640 62.300 0.005 0.000 0.848 286 V CB 1.710 33.475 31.823 -0.096 0.000 0.990 286 V HN 0.704 nan 8.190 nan 0.000 0.430 287 M N 4.578 124.221 119.600 0.071 0.000 2.146 287 M HA 0.517 4.997 4.480 0.001 0.000 0.352 287 M C 0.560 176.943 176.300 0.138 0.000 1.343 287 M CA -0.046 55.313 55.300 0.097 0.000 1.115 287 M CB 0.519 33.202 32.600 0.139 0.000 1.657 287 M HN 0.780 nan 8.290 nan 0.000 0.471 288 G N 4.060 112.953 108.800 0.155 0.000 2.476 288 G HA2 0.537 4.497 3.960 0.001 0.000 0.269 288 G HA3 0.537 4.497 3.960 0.001 0.000 0.269 288 G C -0.876 174.273 174.900 0.415 0.000 1.195 288 G CA -0.515 44.780 45.100 0.324 0.000 0.843 288 G HN 0.883 nan 8.290 nan 0.000 0.545 289 V N -0.708 119.513 119.914 0.511 0.000 2.971 289 V HA 0.846 4.967 4.120 0.001 0.000 0.309 289 V C -2.763 173.591 176.094 0.434 0.000 1.130 289 V CA -2.575 60.002 62.300 0.462 0.000 0.964 289 V CB 2.651 34.614 31.823 0.234 0.000 1.029 289 V HN 0.664 nan 8.190 nan 0.000 0.427 290 P HA 0.458 nan 4.420 nan 0.000 0.292 290 P C -0.825 176.674 177.300 0.333 0.000 1.283 290 P CA -0.249 62.842 63.100 -0.016 0.000 0.835 290 P CB 1.466 32.830 31.700 -0.559 0.000 1.017 291 F N 2.013 122.001 119.950 0.062 0.000 2.684 291 F HA 0.251 4.779 4.527 0.000 0.000 0.298 291 F C 0.376 176.265 175.800 0.149 0.000 1.120 291 F CA -0.511 57.541 58.000 0.086 0.000 1.332 291 F CB -0.537 38.483 39.000 0.034 0.000 0.986 291 F HN 0.251 nan 8.300 nan 0.000 0.524 292 Y N -2.629 117.840 120.300 0.283 0.000 2.644 292 Y HA 0.871 5.422 4.550 0.001 0.000 0.338 292 Y C -0.182 175.845 175.900 0.212 0.000 1.119 292 Y CA -2.104 56.115 58.100 0.199 0.000 1.060 292 Y CB 0.958 39.518 38.460 0.167 0.000 1.294 292 Y HN -0.119 nan 8.280 nan 0.000 0.472 293 G N 0.767 109.688 108.800 0.203 0.000 2.600 293 G HA2 0.739 4.700 3.960 0.001 0.000 0.303 293 G HA3 0.739 4.700 3.960 0.001 0.000 0.303 293 G C -1.662 173.393 174.900 0.258 0.000 1.253 293 G CA -1.583 43.621 45.100 0.173 0.000 0.974 293 G HN 0.661 nan 8.290 nan 0.000 0.483 294 R N -0.443 120.197 120.500 0.233 0.000 2.599 294 R HA 0.667 5.007 4.340 0.001 0.000 0.295 294 R C -0.544 175.879 176.300 0.205 0.000 0.963 294 R CA -0.578 55.637 56.100 0.193 0.000 0.883 294 R CB 2.288 32.702 30.300 0.191 0.000 1.171 294 R HN 0.657 nan 8.270 nan 0.000 0.450 295 A N 2.895 125.797 122.820 0.137 0.000 2.337 295 A HA 0.837 5.157 4.320 0.001 0.000 0.331 295 A C -1.206 176.581 177.584 0.339 0.000 1.137 295 A CA -0.464 51.782 52.037 0.348 0.000 0.807 295 A CB 0.749 19.956 19.000 0.345 0.000 1.250 295 A HN 0.524 nan 8.150 nan 0.000 0.468 296 F N 0.201 120.323 119.950 0.286 0.000 2.588 296 F HA 0.606 5.134 4.527 0.001 0.000 0.314 296 F C 0.362 176.072 175.800 -0.150 0.000 1.069 296 F CA -0.650 57.383 58.000 0.055 0.000 0.931 296 F CB 2.372 41.333 39.000 -0.065 0.000 1.260 296 F HN 0.703 nan 8.300 nan 0.000 0.465 297 K N -0.473 119.783 120.400 -0.240 0.000 2.350 297 K HA 0.793 5.113 4.320 0.001 0.000 0.241 297 K C 0.275 176.800 176.600 -0.125 0.000 0.994 297 K CA -0.695 55.320 56.287 -0.453 0.000 0.839 297 K CB 2.050 33.789 32.500 -1.268 0.000 1.244 297 K HN 0.983 nan 8.250 nan 0.000 0.443 298 G N 0.220 108.959 108.800 -0.102 0.000 2.182 298 G HA2 -0.221 3.739 3.960 0.001 0.000 0.248 298 G HA3 -0.221 3.739 3.960 0.001 0.000 0.248 298 G C -0.073 174.850 174.900 0.038 0.000 1.042 298 G CA 0.117 45.201 45.100 -0.028 0.000 0.775 298 G HN 1.003 nan 8.290 nan 0.000 0.501 299 V N -2.095 117.863 119.914 0.074 0.000 2.644 299 V HA 0.871 4.991 4.120 0.001 0.000 0.295 299 V C 0.674 176.817 176.094 0.083 0.000 1.053 299 V CA -0.131 62.214 62.300 0.075 0.000 0.987 299 V CB 1.709 33.590 31.823 0.098 0.000 1.006 299 V HN 0.534 nan 8.190 nan 0.000 0.472 300 S N 2.565 118.280 115.700 0.026 0.000 2.601 300 S HA 0.667 5.137 4.470 0.001 0.000 0.271 300 S C 0.530 175.152 174.600 0.037 0.000 1.305 300 S CA 0.113 58.331 58.200 0.028 0.000 1.022 300 S CB 1.307 64.497 63.200 -0.016 0.000 0.940 300 S HN 1.384 nan 8.310 nan 0.000 0.525 301 G N -0.541 108.303 108.800 0.073 0.000 2.547 301 G HA2 0.538 4.498 3.960 0.001 0.000 0.291 301 G HA3 0.538 4.498 3.960 0.001 0.000 0.291 301 G C 0.867 175.739 174.900 -0.047 0.000 1.211 301 G CA -0.113 45.023 45.100 0.059 0.000 0.950 301 G HN 1.273 nan 8.290 nan 0.000 0.504 302 G N -0.306 108.438 108.800 -0.092 0.000 2.436 302 G HA2 -0.249 3.712 3.960 0.001 0.000 0.204 302 G HA3 -0.249 3.712 3.960 0.001 0.000 0.204 302 G C 0.615 175.447 174.900 -0.114 0.000 1.026 302 G CA 0.576 45.631 45.100 -0.074 0.000 0.658 302 G HN 1.052 nan 8.290 nan 0.000 0.499 303 N N 0.728 119.308 118.700 -0.200 0.000 2.517 303 N HA 0.474 5.214 4.740 0.001 0.000 0.285 303 N C 1.131 176.465 175.510 -0.292 0.000 1.528 303 N CA 1.064 53.993 53.050 -0.202 0.000 0.892 303 N CB 0.102 38.474 38.487 -0.191 0.000 1.356 303 N HN 1.530 nan 8.380 nan 0.000 0.495 304 G N -0.108 108.442 108.800 -0.416 0.000 2.203 304 G HA2 -0.217 3.744 3.960 0.001 0.000 0.263 304 G HA3 -0.217 3.744 3.960 0.001 0.000 0.263 304 G C 1.014 175.622 174.900 -0.487 0.000 1.012 304 G CA 0.568 45.375 45.100 -0.487 0.000 0.749 304 G HN 1.265 nan 8.290 nan 0.000 0.512 305 G N -1.918 106.517 108.800 -0.608 0.000 2.205 305 G HA2 -0.260 3.701 3.960 0.001 0.000 0.261 305 G HA3 -0.260 3.701 3.960 0.001 0.000 0.261 305 G C 0.401 174.881 174.900 -0.700 0.000 0.980 305 G CA 1.057 45.999 45.100 -0.263 0.000 0.632 305 G HN 1.247 nan 8.290 nan 0.000 0.533 306 Q N -0.818 118.467 119.800 -0.858 0.000 2.340 306 Q HA 0.477 4.817 4.340 0.001 0.000 0.249 306 Q C 0.507 175.888 176.000 -1.032 0.000 0.957 306 Q CA -0.450 54.511 55.803 -1.404 0.000 0.882 306 Q CB 0.345 28.072 28.738 -1.686 0.000 1.235 306 Q HN 0.649 nan 8.270 nan 0.000 0.439 307 Y N -1.364 118.552 120.300 -0.640 0.000 3.305 307 Y HA -0.273 4.277 4.550 0.000 0.000 0.212 307 Y C 0.046 175.752 175.900 -0.322 0.000 1.248 307 Y CA 0.747 58.601 58.100 -0.410 0.000 1.359 307 Y CB -2.504 35.786 38.460 -0.283 0.000 1.407 307 Y HN 0.549 nan 8.280 nan 0.000 0.572 308 S N -0.771 114.765 115.700 -0.273 0.000 2.638 308 S HA 0.858 5.328 4.470 0.001 0.000 0.302 308 S C 0.322 174.862 174.600 -0.100 0.000 1.096 308 S CA -0.181 57.917 58.200 -0.170 0.000 0.953 308 S CB 1.873 64.964 63.200 -0.182 0.000 1.107 308 S HN 0.610 nan 8.310 nan 0.000 0.503 309 S N 0.954 116.622 115.700 -0.052 0.000 2.600 309 S HA 0.568 5.038 4.470 0.001 0.000 0.265 309 S C -0.196 174.430 174.600 0.044 0.000 1.325 309 S CA -0.133 58.051 58.200 -0.027 0.000 1.002 309 S CB -0.189 62.972 63.200 -0.065 0.000 0.921 309 S HN 1.214 nan 8.310 nan 0.000 0.554 310 H N -2.524 116.534 119.070 -0.020 0.000 2.960 310 H HA 0.671 5.228 4.556 0.001 0.000 0.323 310 H C -0.635 174.697 175.328 0.007 0.000 1.326 310 H CA -0.514 55.539 56.048 0.008 0.000 1.124 310 H CB 0.880 30.703 29.762 0.102 0.000 1.853 310 H HN 0.548 nan 8.280 nan 0.000 0.536 311 S N -0.314 115.404 115.700 0.030 0.000 2.661 311 S HA 0.247 4.717 4.470 0.001 0.000 0.245 311 S C -0.586 174.065 174.600 0.084 0.000 1.117 311 S CA -0.460 57.719 58.200 -0.034 0.000 1.091 311 S CB -0.668 62.500 63.200 -0.054 0.000 0.887 311 S HN 0.642 nan 8.310 nan 0.000 0.491 312 T N 4.750 119.522 114.554 0.363 0.000 2.794 312 T HA 0.410 4.760 4.350 0.001 0.000 0.296 312 T C -2.631 172.249 174.700 0.300 0.000 0.949 312 T CA -0.977 61.322 62.100 0.331 0.000 1.101 312 T CB 0.698 69.740 68.868 0.290 0.000 0.905 312 T HN 0.210 nan 8.240 nan 0.000 0.516 313 P HA 0.239 nan 4.420 nan 0.000 0.268 313 P C 0.788 178.250 177.300 0.270 0.000 1.204 313 P CA -0.090 63.145 63.100 0.225 0.000 0.768 313 P CB 0.522 32.317 31.700 0.159 0.000 0.842 314 G N 1.677 110.612 108.800 0.224 0.000 3.062 314 G HA2 0.021 3.981 3.960 0.001 0.000 0.228 314 G HA3 0.021 3.981 3.960 0.001 0.000 0.228 314 G C 0.122 175.158 174.900 0.227 0.000 1.094 314 G CA -0.168 45.092 45.100 0.266 0.000 0.782 314 G HN 0.596 nan 8.290 nan 0.000 0.541 315 E N 0.737 121.038 120.200 0.169 0.000 2.374 315 E HA 0.394 4.745 4.350 0.001 0.000 0.260 315 E C -1.259 175.424 176.600 0.138 0.000 1.101 315 E CA -0.584 55.894 56.400 0.129 0.000 0.907 315 E CB 1.270 31.024 29.700 0.091 0.000 1.014 315 E HN 0.046 nan 8.360 nan 0.000 0.427 316 D N 1.692 122.161 120.400 0.114 0.000 2.502 316 D HA 0.297 4.937 4.640 0.001 0.000 0.249 316 D C -2.141 174.226 176.300 0.113 0.000 1.092 316 D CA -1.755 52.317 54.000 0.119 0.000 0.839 316 D CB 1.092 41.954 40.800 0.104 0.000 1.264 316 D HN 0.368 nan 8.370 nan 0.000 0.511 317 P HA 0.199 nan 4.420 nan 0.000 0.278 317 P C -0.826 176.581 177.300 0.178 0.000 1.266 317 P CA -0.593 62.592 63.100 0.142 0.000 0.807 317 P CB 0.362 32.138 31.700 0.128 0.000 1.094 318 Y N 1.553 121.903 120.300 0.083 0.000 2.729 318 Y HA 0.002 4.552 4.550 0.001 0.000 0.331 318 Y C -1.355 174.606 175.900 0.101 0.000 1.208 318 Y CA -0.860 57.302 58.100 0.104 0.000 1.521 318 Y CB -0.350 38.178 38.460 0.114 0.000 1.233 318 Y HN 0.328 nan 8.280 nan 0.000 0.539 319 P HA -0.123 nan 4.420 nan 0.000 0.210 319 P C 0.371 177.518 177.300 -0.254 0.000 1.191 319 P CA 1.128 64.106 63.100 -0.202 0.000 0.917 319 P CB -0.093 31.494 31.700 -0.189 0.000 0.778 320 S N -1.434 113.964 115.700 -0.503 0.000 2.572 320 S HA -0.022 4.449 4.470 0.001 0.000 0.262 320 S C 1.191 175.745 174.600 -0.076 0.000 1.375 320 S CA 0.808 58.829 58.200 -0.299 0.000 0.996 320 S CB -0.228 62.800 63.200 -0.286 0.000 0.892 320 S HN 0.196 nan 8.310 nan 0.000 0.562 321 T N 0.573 115.052 114.554 -0.125 0.000 3.085 321 T HA 0.184 4.535 4.350 0.001 0.000 0.264 321 T C -0.187 174.091 174.700 -0.704 0.000 1.019 321 T CA -0.286 61.584 62.100 -0.384 0.000 0.910 321 T CB -0.325 68.409 68.868 -0.225 0.000 1.059 321 T HN 0.599 nan 8.240 nan 0.000 0.542 322 D N 1.795 122.054 120.400 -0.235 0.000 2.402 322 D HA 0.092 4.733 4.640 0.001 0.000 0.235 322 D C -0.975 175.293 176.300 -0.052 0.000 1.226 322 D CA -0.390 53.565 54.000 -0.074 0.000 0.918 322 D CB -0.153 40.764 40.800 0.195 0.000 1.043 322 D HN 0.284 nan 8.370 nan 0.000 0.506 323 Y N 4.609 124.902 120.300 -0.012 0.000 2.691 323 Y HA 0.146 4.697 4.550 0.001 0.000 0.338 323 Y C 0.900 176.664 175.900 -0.226 0.000 1.148 323 Y CA -1.224 56.704 58.100 -0.286 0.000 1.430 323 Y CB -0.238 38.086 38.460 -0.226 0.000 1.303 323 Y HN 0.508 nan 8.280 nan 0.000 0.499 324 W N 1.169 122.533 121.300 0.107 0.000 3.180 324 W HA 0.195 4.855 4.660 0.000 0.000 0.254 324 W C -0.516 176.002 176.519 -0.002 0.000 1.318 324 W CA -0.439 56.928 57.345 0.037 0.000 1.608 324 W CB -0.000 29.488 29.460 0.048 0.000 1.124 324 W HN 0.326 nan 8.180 nan 0.000 0.694 325 L N 3.187 124.322 121.223 -0.147 0.000 2.404 325 L HA 0.207 4.548 4.340 0.001 0.000 0.277 325 L C 0.432 177.293 176.870 -0.015 0.000 1.184 325 L CA -0.587 54.252 54.840 -0.000 0.000 1.013 325 L CB 0.010 41.916 42.059 -0.254 0.000 1.318 325 L HN -0.214 nan 8.230 nan 0.000 0.435 326 V N 5.754 125.689 119.914 0.034 0.000 2.717 326 V HA 0.076 4.196 4.120 0.001 0.000 0.302 326 V C 1.629 177.557 176.094 -0.277 0.000 1.097 326 V CA 1.434 63.670 62.300 -0.106 0.000 1.262 326 V CB -0.422 31.285 31.823 -0.192 0.000 0.846 326 V HN 1.071 nan 8.190 nan 0.000 0.485 327 G N 3.066 111.531 108.800 -0.558 0.000 2.179 327 G HA2 -0.294 3.667 3.960 0.001 0.000 0.260 327 G HA3 -0.294 3.667 3.960 0.001 0.000 0.260 327 G C 0.479 175.123 174.900 -0.427 0.000 0.977 327 G CA 0.031 44.548 45.100 -0.971 0.000 0.641 327 G HN 1.074 nan 8.290 nan 0.000 0.533 328 C N 2.006 121.138 119.300 -0.281 0.000 2.158 328 C HA 0.604 5.065 4.460 0.001 0.000 0.350 328 C C 1.728 176.597 174.990 -0.201 0.000 1.064 328 C CA 0.050 58.931 59.018 -0.228 0.000 1.507 328 C CB -1.034 26.562 27.740 -0.240 0.000 1.934 328 C HN 0.532 nan 8.230 nan 0.000 0.479 329 E N 1.401 121.508 120.200 -0.154 0.000 2.285 329 E HA -0.166 4.184 4.350 0.001 0.000 0.194 329 E C 1.843 178.355 176.600 -0.148 0.000 0.997 329 E CA 0.644 56.968 56.400 -0.127 0.000 0.845 329 E CB 0.180 29.838 29.700 -0.071 0.000 0.782 329 E HN 0.854 nan 8.360 nan 0.000 0.491 330 E N 0.666 120.779 120.200 -0.145 0.000 2.077 330 E HA -0.181 4.169 4.350 0.001 0.000 0.193 330 E C 1.878 178.355 176.600 -0.204 0.000 0.989 330 E CA 1.154 57.473 56.400 -0.136 0.000 0.800 330 E CB 0.015 29.650 29.700 -0.109 0.000 0.746 330 E HN 0.241 nan 8.360 nan 0.000 0.452 331 C N 0.127 119.265 119.300 -0.270 0.000 2.422 331 C HA -0.070 4.390 4.460 0.001 0.000 0.279 331 C C 2.602 177.235 174.990 -0.595 0.000 1.305 331 C CA 0.323 59.102 59.018 -0.399 0.000 1.757 331 C CB -0.736 26.739 27.740 -0.441 0.000 1.962 331 C HN 0.330 nan 8.230 nan 0.000 0.499 332 V N 0.991 120.594 119.914 -0.519 0.000 2.379 332 V HA -0.166 3.955 4.120 0.001 0.000 0.245 332 V C 2.697 178.551 176.094 -0.400 0.000 1.044 332 V CA 1.964 63.891 62.300 -0.622 0.000 1.036 332 V CB -0.741 30.923 31.823 -0.266 0.000 0.664 332 V HN 0.517 nan 8.190 nan 0.000 0.453 333 R N 0.416 120.773 120.500 -0.239 0.000 2.081 333 R HA -0.186 4.155 4.340 0.001 0.000 0.235 333 R C 1.571 177.785 176.300 -0.143 0.000 1.131 333 R CA 2.117 58.131 56.100 -0.143 0.000 0.960 333 R CB -0.244 29.998 30.300 -0.095 0.000 0.856 333 R HN 0.470 nan 8.270 nan 0.000 0.436 334 D N 0.425 120.716 120.400 -0.182 0.000 2.339 334 D HA 0.027 4.667 4.640 0.001 0.000 0.217 334 D C -0.281 175.916 176.300 -0.173 0.000 1.050 334 D CA 0.312 54.228 54.000 -0.139 0.000 0.856 334 D CB 0.276 41.011 40.800 -0.109 0.000 0.922 334 D HN 0.175 nan 8.370 nan 0.000 0.518 335 K N 1.290 121.496 120.400 -0.323 0.000 3.619 335 K HA -0.165 4.155 4.320 0.001 0.000 0.275 335 K C -0.803 175.667 176.600 -0.217 0.000 0.993 335 K CA 0.404 56.504 56.287 -0.312 0.000 0.787 335 K CB -1.153 31.351 32.500 0.007 0.000 1.431 335 K HN 0.099 nan 8.250 nan 0.000 0.451 336 D N -0.282 119.842 120.400 -0.460 0.000 2.219 336 D HA 0.054 4.695 4.640 0.001 0.000 0.191 336 D C -2.424 173.512 176.300 -0.608 0.000 1.272 336 D CA -1.013 52.692 54.000 -0.492 0.000 0.873 336 D CB 1.262 41.917 40.800 -0.241 0.000 1.730 336 D HN -0.038 nan 8.370 nan 0.000 0.519 337 P HA 0.147 nan 4.420 nan 0.000 0.257 337 P C 0.740 177.554 177.300 -0.809 0.000 1.281 337 P CA -0.030 62.485 63.100 -0.974 0.000 0.826 337 P CB 0.354 31.074 31.700 -1.633 0.000 1.237 338 R N -0.601 119.610 120.500 -0.481 0.000 2.297 338 R HA 0.292 4.633 4.340 0.001 0.000 0.197 338 R C 0.934 177.193 176.300 -0.070 0.000 0.943 338 R CA 0.261 56.272 56.100 -0.149 0.000 1.038 338 R CB 0.347 30.631 30.300 -0.027 0.000 0.957 338 R HN 0.233 nan 8.270 nan 0.000 0.484 339 I N -0.342 120.164 120.570 -0.108 0.000 2.827 339 I HA 0.549 4.719 4.170 0.001 0.000 0.298 339 I C -1.977 174.116 176.117 -0.040 0.000 1.235 339 I CA -0.819 60.480 61.300 -0.002 0.000 1.021 339 I CB 2.265 40.275 38.000 0.017 0.000 1.259 339 I HN -0.064 nan 8.210 nan 0.000 0.427 340 A N 4.512 127.350 122.820 0.029 0.000 2.520 340 A HA 0.678 4.998 4.320 0.001 0.000 0.298 340 A C -0.534 177.085 177.584 0.057 0.000 1.051 340 A CA -0.293 51.729 52.037 -0.025 0.000 0.690 340 A CB 1.575 20.501 19.000 -0.123 0.000 1.281 340 A HN 0.863 nan 8.150 nan 0.000 0.402 341 S N 0.819 116.539 115.700 0.033 0.000 2.584 341 S HA 0.234 4.704 4.470 0.001 0.000 0.270 341 S C 0.858 175.471 174.600 0.022 0.000 1.346 341 S CA 0.333 58.581 58.200 0.081 0.000 1.018 341 S CB 0.141 63.363 63.200 0.036 0.000 0.899 341 S HN 1.281 nan 8.310 nan 0.000 0.542 342 Y N 2.300 122.587 120.300 -0.022 0.000 2.207 342 Y HA -0.194 4.356 4.550 0.001 0.000 0.287 342 Y C 2.646 178.481 175.900 -0.109 0.000 1.156 342 Y CA 2.111 60.153 58.100 -0.096 0.000 1.182 342 Y CB -0.345 38.030 38.460 -0.142 0.000 0.979 342 Y HN 0.842 nan 8.280 nan 0.000 0.521 343 R N -0.011 120.431 120.500 -0.097 0.000 2.096 343 R HA -0.299 4.042 4.340 0.001 0.000 0.240 343 R C 2.405 178.580 176.300 -0.207 0.000 1.139 343 R CA 2.192 58.222 56.100 -0.117 0.000 0.952 343 R CB -0.419 29.904 30.300 0.037 0.000 0.854 343 R HN 0.440 nan 8.270 nan 0.000 0.436 344 Q N 0.525 120.222 119.800 -0.171 0.000 2.046 344 Q HA -0.087 4.253 4.340 0.001 0.000 0.200 344 Q C 2.066 177.903 176.000 -0.271 0.000 0.975 344 Q CA 1.716 57.412 55.803 -0.178 0.000 0.836 344 Q CB -0.254 28.396 28.738 -0.146 0.000 0.896 344 Q HN 0.486 nan 8.270 nan 0.000 0.428 345 L N 0.273 121.269 121.223 -0.377 0.000 2.079 345 L HA -0.181 4.159 4.340 0.001 0.000 0.210 345 L C 2.530 179.091 176.870 -0.514 0.000 1.081 345 L CA 1.762 56.297 54.840 -0.507 0.000 0.752 345 L CB -0.521 41.139 42.059 -0.664 0.000 0.896 345 L HN 0.416 nan 8.230 nan 0.000 0.433 346 E N 0.021 119.855 120.200 -0.610 0.000 2.110 346 E HA -0.255 4.095 4.350 0.001 0.000 0.193 346 E C 2.179 178.632 176.600 -0.245 0.000 0.988 346 E CA 1.131 57.237 56.400 -0.490 0.000 0.804 346 E CB 0.095 29.440 29.700 -0.592 0.000 0.745 346 E HN 0.537 nan 8.360 nan 0.000 0.458 347 Q N -0.512 119.172 119.800 -0.193 0.000 2.230 347 Q HA -0.073 4.268 4.340 0.001 0.000 0.202 347 Q C 2.102 178.118 176.000 0.028 0.000 0.963 347 Q CA 0.957 56.719 55.803 -0.068 0.000 0.866 347 Q CB 0.055 28.766 28.738 -0.046 0.000 0.931 347 Q HN 0.388 nan 8.270 nan 0.000 0.452 348 M N 0.030 119.607 119.600 -0.038 0.000 2.175 348 M HA -0.142 4.338 4.480 0.001 0.000 0.264 348 M C 1.959 178.392 176.300 0.221 0.000 1.063 348 M CA 1.272 56.634 55.300 0.103 0.000 1.119 348 M CB -0.079 32.396 32.600 -0.208 0.000 1.377 348 M HN 0.233 nan 8.290 nan 0.000 0.415 349 L N -0.227 121.001 121.223 0.008 0.000 2.017 349 L HA -0.245 4.096 4.340 0.001 0.000 0.208 349 L C 2.451 179.352 176.870 0.051 0.000 1.073 349 L CA 1.480 56.344 54.840 0.040 0.000 0.745 349 L CB -0.607 41.424 42.059 -0.046 0.000 0.894 349 L HN 0.361 nan 8.230 nan 0.000 0.432 350 Q N -0.417 119.391 119.800 0.014 0.000 2.226 350 Q HA -0.130 4.211 4.340 0.001 0.000 0.204 350 Q C 2.082 178.062 176.000 -0.034 0.000 0.975 350 Q CA 1.154 56.952 55.803 -0.009 0.000 0.866 350 Q CB -0.341 28.387 28.738 -0.018 0.000 0.915 350 Q HN 0.591 nan 8.270 nan 0.000 0.440 351 G N 0.903 109.708 108.800 0.007 0.000 2.708 351 G HA2 -0.213 3.748 3.960 0.001 0.000 0.210 351 G HA3 -0.213 3.748 3.960 0.001 0.000 0.210 351 G C 0.314 174.853 174.900 -0.603 0.000 1.141 351 G CA 0.179 45.088 45.100 -0.318 0.000 0.788 351 G HN 0.414 nan 8.290 nan 0.000 0.531 352 N N -1.437 117.135 118.700 -0.213 0.000 2.727 352 N HA -0.223 4.518 4.740 0.001 0.000 0.249 352 N C 0.090 175.485 175.510 -0.191 0.000 1.048 352 N CA 0.398 53.350 53.050 -0.164 0.000 0.714 352 N CB -1.558 36.823 38.487 -0.177 0.000 0.959 352 N HN 0.478 nan 8.380 nan 0.000 0.544 353 Y N -0.857 119.483 120.300 0.067 0.000 2.471 353 Y HA 0.305 4.856 4.550 0.000 0.000 0.286 353 Y C 1.993 177.840 175.900 -0.090 0.000 1.188 353 Y CA 0.601 58.729 58.100 0.048 0.000 1.286 353 Y CB 0.137 38.695 38.460 0.163 0.000 1.072 353 Y HN 0.328 nan 8.280 nan 0.000 0.517 354 G N -1.184 107.595 108.800 -0.036 0.000 2.131 354 G HA2 -0.296 3.664 3.960 0.001 0.000 0.223 354 G HA3 -0.296 3.664 3.960 0.001 0.000 0.223 354 G C -0.393 174.187 174.900 -0.533 0.000 0.990 354 G CA -0.569 44.349 45.100 -0.302 0.000 0.671 354 G HN 0.272 nan 8.290 nan 0.000 0.521 355 Y N 0.848 121.072 120.300 -0.127 0.000 2.304 355 Y HA 0.542 5.092 4.550 0.001 0.000 0.328 355 Y C 1.035 176.894 175.900 -0.068 0.000 1.123 355 Y CA -0.205 57.839 58.100 -0.094 0.000 1.218 355 Y CB 1.011 39.490 38.460 0.032 0.000 1.207 355 Y HN 0.241 nan 8.280 nan 0.000 0.495 356 Q N 3.181 123.051 119.800 0.117 0.000 2.314 356 Q HA 0.302 4.642 4.340 0.001 0.000 0.259 356 Q C -0.249 175.802 176.000 0.085 0.000 0.951 356 Q CA -0.951 54.905 55.803 0.088 0.000 0.909 356 Q CB 1.504 30.306 28.738 0.107 0.000 1.236 356 Q HN 0.361 nan 8.270 nan 0.000 0.444 357 R N 4.360 124.894 120.500 0.056 0.000 2.248 357 R HA 0.263 4.603 4.340 0.001 0.000 0.337 357 R C -1.137 175.137 176.300 -0.043 0.000 1.085 357 R CA 0.086 56.210 56.100 0.040 0.000 0.934 357 R CB -0.261 30.087 30.300 0.081 0.000 1.034 357 R HN 0.653 nan 8.270 nan 0.000 0.465 358 L N 3.587 124.650 121.223 -0.266 0.000 2.358 358 L HA 0.554 4.894 4.340 0.001 0.000 0.268 358 L C -0.143 176.547 176.870 -0.301 0.000 1.032 358 L CA -0.883 53.695 54.840 -0.436 0.000 0.805 358 L CB 1.804 43.314 42.059 -0.915 0.000 1.253 358 L HN 0.492 nan 8.230 nan 0.000 0.452 359 W N 2.471 123.653 121.300 -0.196 0.000 2.781 359 W HA 0.292 4.953 4.660 0.001 0.000 0.333 359 W C -1.360 175.270 176.519 0.184 0.000 1.047 359 W CA -0.621 56.734 57.345 0.016 0.000 1.236 359 W CB 1.863 31.316 29.460 -0.011 0.000 1.394 359 W HN 0.453 nan 8.180 nan 0.000 0.466 360 N N 3.950 122.411 118.700 -0.398 0.000 2.439 360 N HA 0.020 4.761 4.740 0.001 0.000 0.249 360 N C 0.027 175.130 175.510 -0.679 0.000 1.003 360 N CA 0.279 53.123 53.050 -0.343 0.000 0.942 360 N CB 1.243 39.496 38.487 -0.389 0.000 1.115 360 N HN 0.433 nan 8.380 nan 0.000 0.505 361 D N 2.413 122.685 120.400 -0.213 0.000 2.349 361 D HA 0.049 4.689 4.640 0.001 0.000 0.224 361 D C 1.074 177.321 176.300 -0.088 0.000 1.029 361 D CA 0.770 54.747 54.000 -0.039 0.000 0.879 361 D CB 0.598 41.521 40.800 0.205 0.000 0.906 361 D HN 0.403 nan 8.370 nan 0.000 0.528 362 K N -0.896 119.431 120.400 -0.123 0.000 2.121 362 K HA 0.028 4.348 4.320 0.001 0.000 0.203 362 K C 2.075 178.634 176.600 -0.068 0.000 1.041 362 K CA 1.283 57.534 56.287 -0.059 0.000 0.969 362 K CB -0.770 31.713 32.500 -0.027 0.000 0.799 362 K HN 0.242 nan 8.250 nan 0.000 0.456 363 T N -0.577 113.850 114.554 -0.212 0.000 3.085 363 T HA 0.030 4.381 4.350 0.001 0.000 0.263 363 T C 0.451 174.910 174.700 -0.402 0.000 1.127 363 T CA 0.143 62.079 62.100 -0.274 0.000 1.103 363 T CB -0.019 68.576 68.868 -0.453 0.000 0.921 363 T HN 0.005 nan 8.240 nan 0.000 0.510 364 K N 2.093 122.145 120.400 -0.579 0.000 3.096 364 K HA -0.120 4.200 4.320 0.001 0.000 0.266 364 K C 0.003 176.044 176.600 -0.932 0.000 1.043 364 K CA 1.286 57.121 56.287 -0.753 0.000 0.758 364 K CB -2.791 29.404 32.500 -0.510 0.000 1.260 364 K HN 0.902 nan 8.250 nan 0.000 0.481 365 T N -2.410 111.386 114.554 -1.263 0.000 2.903 365 T HA 0.701 5.052 4.350 0.001 0.000 0.299 365 T C -2.904 171.319 174.700 -0.795 0.000 1.093 365 T CA -1.793 59.791 62.100 -0.860 0.000 1.002 365 T CB 3.746 72.326 68.868 -0.480 0.000 1.127 365 T HN -0.164 nan 8.240 nan 0.000 0.488 366 P HA 0.544 nan 4.420 nan 0.000 0.280 366 P C -1.635 175.652 177.300 -0.022 0.000 1.272 366 P CA -0.508 62.525 63.100 -0.112 0.000 0.819 366 P CB 0.665 32.225 31.700 -0.233 0.000 1.122 367 Y N -2.167 118.146 120.300 0.023 0.000 2.604 367 Y HA 0.591 5.141 4.550 0.000 0.000 0.331 367 Y C -1.901 174.116 175.900 0.194 0.000 1.158 367 Y CA -1.363 56.787 58.100 0.083 0.000 1.056 367 Y CB 0.461 38.932 38.460 0.018 0.000 1.330 367 Y HN 0.100 nan 8.280 nan 0.000 0.457 368 L N 3.286 124.616 121.223 0.180 0.000 2.325 368 L HA 0.520 4.861 4.340 0.001 0.000 0.278 368 L C -1.354 175.708 176.870 0.320 0.000 1.023 368 L CA -1.115 53.814 54.840 0.148 0.000 0.811 368 L CB 1.818 43.882 42.059 0.009 0.000 1.249 368 L HN 0.782 nan 8.230 nan 0.000 0.431 369 Y N 2.359 122.797 120.300 0.230 0.000 2.346 369 Y HA 0.318 4.869 4.550 0.001 0.000 0.332 369 Y C -0.734 175.328 175.900 0.269 0.000 0.985 369 Y CA -0.911 57.371 58.100 0.302 0.000 1.112 369 Y CB 0.991 39.614 38.460 0.272 0.000 1.170 369 Y HN 0.483 nan 8.280 nan 0.000 0.447 370 H N 6.003 124.936 119.070 -0.228 0.000 2.680 370 H HA 0.587 5.143 4.556 0.001 0.000 0.260 370 H C -0.969 173.948 175.328 -0.684 0.000 1.328 370 H CA -0.107 55.705 56.048 -0.393 0.000 1.269 370 H CB 0.295 29.902 29.762 -0.260 0.000 1.446 370 H HN 0.870 nan 8.280 nan 0.000 0.527 371 A N 3.953 126.203 122.820 -0.949 0.000 2.457 371 A HA 0.263 4.583 4.320 0.001 0.000 0.298 371 A C 0.716 178.173 177.584 -0.212 0.000 1.288 371 A CA 0.189 51.859 52.037 -0.612 0.000 0.956 371 A CB 0.008 18.784 19.000 -0.373 0.000 1.135 371 A HN 1.014 nan 8.150 nan 0.000 0.535 372 Q N 0.984 120.778 119.800 -0.010 0.000 7.883 372 Q HA -0.093 4.247 4.340 0.001 0.000 0.366 372 Q C 0.141 176.183 176.000 0.070 0.000 0.942 372 Q CA 0.598 56.444 55.803 0.071 0.000 0.542 372 Q CB -0.229 28.601 28.738 0.153 0.000 0.207 372 Q HN 0.769 nan 8.270 nan 0.000 0.892 373 N N -0.168 118.575 118.700 0.072 0.000 2.159 373 N HA 0.289 5.029 4.740 0.001 0.000 0.217 373 N C -0.145 175.350 175.510 -0.024 0.000 1.223 373 N CA 0.851 53.873 53.050 -0.046 0.000 0.896 373 N CB 1.884 40.248 38.487 -0.206 0.000 1.064 373 N HN 0.324 nan 8.380 nan 0.000 0.518 374 G N 1.347 110.164 108.800 0.029 0.000 2.370 374 G HA2 -0.243 3.717 3.960 0.001 0.000 0.295 374 G HA3 -0.243 3.717 3.960 0.001 0.000 0.295 374 G C -0.602 174.358 174.900 0.100 0.000 1.045 374 G CA 0.102 45.251 45.100 0.081 0.000 1.199 374 G HN 0.222 nan 8.290 nan 0.000 0.513 375 L N -0.302 121.025 121.223 0.173 0.000 2.342 375 L HA 0.877 5.217 4.340 0.001 0.000 0.271 375 L C -0.221 176.931 176.870 0.469 0.000 1.008 375 L CA -1.279 53.727 54.840 0.277 0.000 0.818 375 L CB 2.054 44.297 42.059 0.307 0.000 1.296 375 L HN 0.219 nan 8.230 nan 0.000 0.427 376 F N 2.330 122.466 119.950 0.310 0.000 2.556 376 F HA 0.730 5.257 4.527 0.000 0.000 0.314 376 F C -1.225 174.783 175.800 0.347 0.000 1.106 376 F CA -0.642 57.531 58.000 0.288 0.000 0.911 376 F CB 1.832 40.855 39.000 0.039 0.000 1.190 376 F HN 0.030 nan 8.300 nan 0.000 0.448 377 V N 4.211 123.827 119.914 -0.498 0.000 2.577 377 V HA 0.459 4.579 4.120 0.001 0.000 0.303 377 V C -0.517 175.305 176.094 -0.453 0.000 1.042 377 V CA -0.717 61.427 62.300 -0.260 0.000 0.872 377 V CB 1.773 33.525 31.823 -0.118 0.000 0.998 377 V HN 0.849 nan 8.190 nan 0.000 0.423 378 T N 5.174 119.636 114.554 -0.153 0.000 2.794 378 T HA 0.788 5.138 4.350 0.001 0.000 0.280 378 T C -0.966 173.883 174.700 0.248 0.000 0.987 378 T CA -0.190 61.928 62.100 0.031 0.000 0.993 378 T CB 0.644 69.608 68.868 0.160 0.000 0.939 378 T HN 0.870 nan 8.240 nan 0.000 0.449 379 Y N 1.424 121.735 120.300 0.018 0.000 2.764 379 Y HA 0.796 5.346 4.550 0.001 0.000 0.331 379 Y C -1.676 174.228 175.900 0.007 0.000 1.280 379 Y CA -1.578 56.519 58.100 -0.004 0.000 1.065 379 Y CB 0.446 38.902 38.460 -0.007 0.000 1.319 379 Y HN 0.501 nan 8.280 nan 0.000 0.453 380 D N 0.338 120.646 120.400 -0.153 0.000 2.419 380 D HA 0.547 5.188 4.640 0.001 0.000 0.234 380 D C -1.399 174.607 176.300 -0.491 0.000 1.014 380 D CA -0.070 53.731 54.000 -0.332 0.000 0.919 380 D CB 1.911 42.654 40.800 -0.096 0.000 1.366 380 D HN 0.742 nan 8.370 nan 0.000 0.490 381 D N -1.031 118.942 120.400 -0.712 0.000 2.825 381 D HA 0.378 5.019 4.640 0.001 0.000 0.327 381 D C 0.284 176.063 176.300 -0.869 0.000 1.277 381 D CA -0.746 52.806 54.000 -0.748 0.000 0.950 381 D CB 0.361 41.074 40.800 -0.144 0.000 1.438 381 D HN 0.289 nan 8.370 nan 0.000 0.526 382 A N -0.556 121.953 122.820 -0.518 0.000 2.076 382 A HA -0.154 4.167 4.320 0.001 0.000 0.220 382 A C 1.857 179.464 177.584 0.038 0.000 1.160 382 A CA 2.292 54.214 52.037 -0.191 0.000 0.653 382 A CB -0.837 18.105 19.000 -0.097 0.000 0.801 382 A HN 0.600 nan 8.150 nan 0.000 0.455 383 E N 0.423 120.609 120.200 -0.024 0.000 2.086 383 E HA -0.105 4.246 4.350 0.001 0.000 0.190 383 E C 2.223 179.001 176.600 0.296 0.000 0.975 383 E CA 1.506 57.920 56.400 0.022 0.000 0.813 383 E CB -0.256 29.341 29.700 -0.171 0.000 0.768 383 E HN 0.632 nan 8.360 nan 0.000 0.457 384 S N -0.264 115.663 115.700 0.378 0.000 2.419 384 S HA -0.112 4.358 4.470 0.001 0.000 0.233 384 S C 1.737 176.630 174.600 0.488 0.000 1.016 384 S CA 0.655 59.156 58.200 0.501 0.000 0.974 384 S CB -0.545 62.762 63.200 0.178 0.000 0.786 384 S HN 0.195 nan 8.310 nan 0.000 0.492 385 F N 2.375 122.429 119.950 0.173 0.000 2.365 385 F HA 0.226 4.753 4.527 0.000 0.000 0.300 385 F C 2.251 178.082 175.800 0.052 0.000 1.090 385 F CA -0.040 58.055 58.000 0.158 0.000 1.408 385 F CB -0.681 38.427 39.000 0.180 0.000 1.060 385 F HN 0.284 nan 8.300 nan 0.000 0.534 386 K N -0.791 119.590 120.400 -0.030 0.000 2.057 386 K HA -0.187 4.133 4.320 0.001 0.000 0.206 386 K C 1.967 178.367 176.600 -0.333 0.000 1.050 386 K CA 1.641 57.558 56.287 -0.615 0.000 0.935 386 K CB -0.458 31.580 32.500 -0.770 0.000 0.715 386 K HN 0.221 nan 8.250 nan 0.000 0.439 387 Y N 1.306 121.656 120.300 0.083 0.000 2.263 387 Y HA -0.108 4.442 4.550 0.001 0.000 0.292 387 Y C 2.124 178.110 175.900 0.143 0.000 1.130 387 Y CA 1.107 59.291 58.100 0.140 0.000 1.179 387 Y CB -0.083 38.486 38.460 0.181 0.000 0.998 387 Y HN -0.048 nan 8.280 nan 0.000 0.532 388 K N -0.150 120.408 120.400 0.264 0.000 2.097 388 K HA -0.075 4.246 4.320 0.001 0.000 0.205 388 K C 2.350 179.092 176.600 0.237 0.000 1.050 388 K CA 0.971 57.379 56.287 0.203 0.000 0.938 388 K CB -0.281 32.323 32.500 0.173 0.000 0.718 388 K HN 0.259 nan 8.250 nan 0.000 0.442 389 A N 1.730 124.631 122.820 0.135 0.000 1.930 389 A HA -0.192 4.128 4.320 0.001 0.000 0.217 389 A C 2.031 179.737 177.584 0.203 0.000 1.175 389 A CA 1.556 53.626 52.037 0.055 0.000 0.627 389 A CB -0.286 18.512 19.000 -0.337 0.000 0.815 389 A HN 0.212 nan 8.150 nan 0.000 0.443 390 K N -1.838 118.657 120.400 0.158 0.000 2.097 390 K HA -0.166 4.154 4.320 0.001 0.000 0.205 390 K C 1.864 178.622 176.600 0.262 0.000 1.050 390 K CA 1.458 57.859 56.287 0.189 0.000 0.938 390 K CB -0.384 32.198 32.500 0.137 0.000 0.718 390 K HN 0.495 nan 8.250 nan 0.000 0.442 391 Y N 1.206 121.616 120.300 0.182 0.000 2.145 391 Y HA -0.177 4.373 4.550 0.001 0.000 0.286 391 Y C 1.727 177.733 175.900 0.176 0.000 1.145 391 Y CA 1.747 59.956 58.100 0.181 0.000 1.148 391 Y CB -0.048 38.488 38.460 0.126 0.000 0.981 391 Y HN 0.008 nan 8.280 nan 0.000 0.507 392 I N 0.132 120.926 120.570 0.374 0.000 2.264 392 I HA -0.347 3.823 4.170 0.001 0.000 0.248 392 I C 2.235 178.465 176.117 0.189 0.000 1.111 392 I CA 1.671 63.143 61.300 0.287 0.000 1.382 392 I CB -0.321 37.919 38.000 0.401 0.000 1.060 392 I HN 0.210 nan 8.210 nan 0.000 0.418 393 K N 0.243 120.790 120.400 0.245 0.000 2.031 393 K HA -0.166 4.155 4.320 0.001 0.000 0.205 393 K C 2.169 178.820 176.600 0.086 0.000 1.049 393 K CA 1.211 57.606 56.287 0.179 0.000 0.939 393 K CB -0.178 32.454 32.500 0.221 0.000 0.717 393 K HN 0.343 nan 8.250 nan 0.000 0.438 394 Q N 0.420 120.255 119.800 0.058 0.000 2.084 394 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 394 Q C 1.813 177.774 176.000 -0.064 0.000 0.978 394 Q CA 1.062 56.866 55.803 0.002 0.000 0.844 394 Q CB 0.111 28.850 28.738 0.001 0.000 0.898 394 Q HN 0.234 nan 8.270 nan 0.000 0.426 395 Q N 0.163 119.869 119.800 -0.156 0.000 2.403 395 Q HA -0.002 4.339 4.340 0.001 0.000 0.203 395 Q C -0.250 175.721 176.000 -0.049 0.000 0.932 395 Q CA 0.278 55.978 55.803 -0.171 0.000 0.945 395 Q CB 0.487 28.997 28.738 -0.380 0.000 1.045 395 Q HN 0.406 nan 8.270 nan 0.000 0.511 396 Q N 0.437 120.232 119.800 -0.009 0.000 2.453 396 Q HA -0.197 4.143 4.340 0.001 0.000 0.294 396 Q C -0.540 175.479 176.000 0.032 0.000 1.295 396 Q CA 0.291 56.106 55.803 0.021 0.000 0.853 396 Q CB -2.055 26.695 28.738 0.020 0.000 1.193 396 Q HN 0.363 nan 8.270 nan 0.000 0.461 397 L N -1.540 119.708 121.223 0.041 0.000 2.468 397 L HA 0.264 4.604 4.340 0.001 0.000 0.254 397 L C 1.825 178.720 176.870 0.042 0.000 1.171 397 L CA 0.451 55.327 54.840 0.059 0.000 0.809 397 L CB 0.189 42.302 42.059 0.090 0.000 1.155 397 L HN 0.316 nan 8.230 nan 0.000 0.473 398 G N -0.511 108.329 108.800 0.068 0.000 2.484 398 G HA2 0.354 4.314 3.960 0.001 0.000 0.218 398 G HA3 0.354 4.314 3.960 0.001 0.000 0.218 398 G C 0.556 175.408 174.900 -0.079 0.000 1.130 398 G CA 0.752 45.902 45.100 0.084 0.000 0.784 398 G HN 0.948 nan 8.290 nan 0.000 0.543 399 G N -2.011 106.715 108.800 -0.124 0.000 2.368 399 G HA2 0.371 4.331 3.960 0.001 0.000 0.269 399 G HA3 0.371 4.331 3.960 0.001 0.000 0.269 399 G C -1.729 173.117 174.900 -0.091 0.000 1.291 399 G CA 0.119 45.068 45.100 -0.253 0.000 0.903 399 G HN 0.778 nan 8.290 nan 0.000 0.483 400 V N 1.227 121.113 119.914 -0.047 0.000 2.864 400 V HA 0.895 5.015 4.120 0.001 0.000 0.314 400 V C -0.424 175.710 176.094 0.066 0.000 1.073 400 V CA -0.738 61.626 62.300 0.107 0.000 0.956 400 V CB 1.755 33.747 31.823 0.281 0.000 1.023 400 V HN 1.126 nan 8.190 nan 0.000 0.435 401 M N 6.587 126.260 119.600 0.121 0.000 2.572 401 M HA 0.677 5.157 4.480 0.001 0.000 0.299 401 M C -2.067 174.394 176.300 0.268 0.000 1.205 401 M CA -0.573 54.782 55.300 0.092 0.000 0.876 401 M CB 2.061 34.737 32.600 0.127 0.000 1.728 401 M HN 0.763 nan 8.290 nan 0.000 0.458 402 F N 1.438 121.448 119.950 0.099 0.000 2.619 402 F HA 0.718 5.245 4.527 0.000 0.000 0.308 402 F C -2.072 173.744 175.800 0.028 0.000 1.097 402 F CA -1.028 56.956 58.000 -0.028 0.000 0.953 402 F CB 1.192 39.872 39.000 -0.534 0.000 1.287 402 F HN 0.679 nan 8.300 nan 0.000 0.446 403 W N 5.736 127.083 121.300 0.079 0.000 2.362 403 W HA 0.539 5.199 4.660 0.000 0.000 0.316 403 W C -1.886 174.739 176.519 0.177 0.000 1.024 403 W CA -0.681 56.703 57.345 0.065 0.000 1.270 403 W CB 1.402 30.775 29.460 -0.145 0.000 1.273 403 W HN 1.025 nan 8.180 nan 0.000 0.424 404 H N 2.585 121.432 119.070 -0.372 0.000 2.985 404 H HA 0.337 4.894 4.556 0.001 0.000 0.360 404 H C 0.315 175.491 175.328 -0.254 0.000 1.221 404 H CA -0.992 54.685 56.048 -0.618 0.000 1.121 404 H CB 1.194 30.076 29.762 -1.466 0.000 1.854 404 H HN 0.200 nan 8.280 nan 0.000 0.551 405 L N 1.749 122.979 121.223 0.013 0.000 2.089 405 L HA -0.029 4.311 4.340 0.001 0.000 0.213 405 L C 2.182 178.775 176.870 -0.462 0.000 1.079 405 L CA 2.629 57.536 54.840 0.112 0.000 0.758 405 L CB -1.103 41.145 42.059 0.316 0.000 0.891 405 L HN 1.041 nan 8.230 nan 0.000 0.433 406 G N -1.896 106.603 108.800 -0.502 0.000 2.625 406 G HA2 -0.205 3.756 3.960 0.001 0.000 0.214 406 G HA3 -0.205 3.756 3.960 0.001 0.000 0.214 406 G C 1.329 175.753 174.900 -0.793 0.000 1.132 406 G CA 0.555 45.148 45.100 -0.845 0.000 0.782 406 G HN 0.595 nan 8.290 nan 0.000 0.538 407 Q N -0.423 118.970 119.800 -0.678 0.000 2.319 407 Q HA 0.106 4.446 4.340 0.001 0.000 0.202 407 Q C 0.203 176.208 176.000 0.008 0.000 0.896 407 Q CA -0.465 55.190 55.803 -0.246 0.000 0.942 407 Q CB 0.528 29.174 28.738 -0.155 0.000 1.083 407 Q HN 0.283 nan 8.270 nan 0.000 0.510 408 D N 1.568 121.964 120.400 -0.006 0.000 2.371 408 D HA -0.021 4.619 4.640 0.001 0.000 0.242 408 D C -0.084 176.345 176.300 0.215 0.000 1.218 408 D CA -0.138 53.911 54.000 0.082 0.000 0.945 408 D CB 0.669 41.538 40.800 0.115 0.000 1.137 408 D HN 0.096 nan 8.370 nan 0.000 0.464 409 N N 0.610 119.453 118.700 0.238 0.000 2.347 409 N HA 0.052 4.792 4.740 0.001 0.000 0.253 409 N C 0.806 176.467 175.510 0.253 0.000 1.274 409 N CA -0.183 52.999 53.050 0.220 0.000 0.941 409 N CB 0.396 38.988 38.487 0.174 0.000 1.200 409 N HN 0.181 nan 8.380 nan 0.000 0.514 410 R N -0.218 120.380 120.500 0.162 0.000 2.127 410 R HA -0.052 4.288 4.340 0.001 0.000 0.238 410 R C 0.961 177.307 176.300 0.076 0.000 1.134 410 R CA 0.833 56.991 56.100 0.097 0.000 0.975 410 R CB -1.083 29.232 30.300 0.026 0.000 0.865 410 R HN 0.666 nan 8.270 nan 0.000 0.447 411 N N 0.261 119.004 118.700 0.073 0.000 2.494 411 N HA -0.060 4.680 4.740 0.001 0.000 0.182 411 N C 0.428 175.977 175.510 0.065 0.000 1.076 411 N CA 0.989 54.068 53.050 0.049 0.000 0.908 411 N CB 0.316 38.821 38.487 0.030 0.000 0.967 411 N HN 0.382 nan 8.380 nan 0.000 0.449 412 G N 1.694 110.563 108.800 0.114 0.000 2.225 412 G HA2 -0.230 3.731 3.960 0.001 0.000 0.264 412 G HA3 -0.230 3.731 3.960 0.001 0.000 0.264 412 G C 0.432 175.336 174.900 0.006 0.000 1.060 412 G CA 0.394 45.562 45.100 0.113 0.000 0.833 412 G HN 0.280 nan 8.290 nan 0.000 0.498 413 D N -0.135 120.247 120.400 -0.030 0.000 2.144 413 D HA -0.059 4.582 4.640 0.001 0.000 0.199 413 D C 2.734 178.893 176.300 -0.235 0.000 0.984 413 D CA 0.996 54.932 54.000 -0.107 0.000 0.834 413 D CB -0.002 40.759 40.800 -0.064 0.000 0.955 413 D HN 0.551 nan 8.370 nan 0.000 0.465 414 L N 0.135 121.120 121.223 -0.398 0.000 2.056 414 L HA -0.123 4.217 4.340 0.001 0.000 0.207 414 L C 2.425 179.129 176.870 -0.276 0.000 1.078 414 L CA 0.511 55.019 54.840 -0.552 0.000 0.749 414 L CB -0.389 40.861 42.059 -1.348 0.000 0.901 414 L HN 0.087 nan 8.230 nan 0.000 0.433 415 L N 0.470 121.588 121.223 -0.175 0.000 2.093 415 L HA -0.081 4.259 4.340 0.001 0.000 0.208 415 L C 2.600 179.433 176.870 -0.062 0.000 1.085 415 L CA 1.917 56.732 54.840 -0.041 0.000 0.755 415 L CB -0.698 41.415 42.059 0.090 0.000 0.904 415 L HN 0.110 nan 8.230 nan 0.000 0.435 416 A N -0.320 122.445 122.820 -0.091 0.000 1.933 416 A HA -0.066 4.255 4.320 0.001 0.000 0.218 416 A C 2.452 179.873 177.584 -0.272 0.000 1.175 416 A CA 1.702 53.664 52.037 -0.125 0.000 0.628 416 A CB -1.096 17.845 19.000 -0.100 0.000 0.814 416 A HN 0.602 nan 8.150 nan 0.000 0.444 417 A N -0.201 122.407 122.820 -0.354 0.000 1.898 417 A HA 0.005 4.325 4.320 0.001 0.000 0.216 417 A C 2.159 179.147 177.584 -0.993 0.000 1.181 417 A CA 1.374 52.970 52.037 -0.735 0.000 0.620 417 A CB -0.577 18.136 19.000 -0.478 0.000 0.819 417 A HN 0.462 nan 8.150 nan 0.000 0.442 418 L N -0.519 120.431 121.223 -0.455 0.000 2.012 418 L HA -0.235 4.105 4.340 0.001 0.000 0.210 418 L C 2.468 179.199 176.870 -0.232 0.000 1.073 418 L CA 1.986 56.629 54.840 -0.328 0.000 0.748 418 L CB -0.644 41.371 42.059 -0.073 0.000 0.891 418 L HN 0.507 nan 8.230 nan 0.000 0.431 419 D N -0.112 120.225 120.400 -0.105 0.000 2.117 419 D HA -0.240 4.400 4.640 0.001 0.000 0.197 419 D C 2.318 178.567 176.300 -0.084 0.000 0.987 419 D CA 1.188 55.196 54.000 0.012 0.000 0.829 419 D CB 0.035 40.845 40.800 0.018 0.000 0.961 419 D HN 0.055 nan 8.370 nan 0.000 0.460 420 R N -1.124 119.196 120.500 -0.300 0.000 2.073 420 R HA -0.184 4.157 4.340 0.001 0.000 0.234 420 R C 1.954 178.087 176.300 -0.279 0.000 1.134 420 R CA 1.363 57.276 56.100 -0.310 0.000 0.952 420 R CB -0.417 29.593 30.300 -0.483 0.000 0.850 420 R HN 0.289 nan 8.270 nan 0.000 0.433 421 Y N -0.514 119.472 120.300 -0.522 0.000 2.333 421 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 421 Y C 1.891 177.647 175.900 -0.240 0.000 1.144 421 Y CA 0.669 58.393 58.100 -0.628 0.000 1.228 421 Y CB -0.486 37.532 38.460 -0.736 0.000 0.985 421 Y HN 0.061 nan 8.280 nan 0.000 0.542 422 F N -0.665 119.371 119.950 0.144 0.000 2.446 422 F HA 0.059 4.586 4.527 0.000 0.000 0.292 422 F C 1.607 177.478 175.800 0.118 0.000 1.096 422 F CA 0.601 58.682 58.000 0.135 0.000 1.438 422 F CB -0.198 38.856 39.000 0.091 0.000 1.107 422 F HN 0.025 nan 8.300 nan 0.000 0.546 423 N N -0.478 118.377 118.700 0.258 0.000 2.193 423 N HA 0.229 4.970 4.740 0.001 0.000 0.210 423 N C 0.391 175.985 175.510 0.139 0.000 1.215 423 N CA 0.270 53.429 53.050 0.181 0.000 0.901 423 N CB 0.410 38.985 38.487 0.147 0.000 1.060 423 N HN -0.006 nan 8.380 nan 0.000 0.508 424 A N 0.990 123.892 122.820 0.137 0.000 2.451 424 A HA 0.546 4.866 4.320 0.001 0.000 0.266 424 A C 1.386 179.063 177.584 0.156 0.000 1.119 424 A CA 0.093 52.207 52.037 0.128 0.000 0.786 424 A CB 0.380 19.451 19.000 0.119 0.000 1.061 424 A HN 0.239 nan 8.150 nan 0.000 0.503 425 A N 2.427 125.314 122.820 0.110 0.000 2.015 425 A HA -0.081 4.239 4.320 0.001 0.000 0.219 425 A C 1.271 178.910 177.584 0.092 0.000 1.163 425 A CA 1.694 53.787 52.037 0.093 0.000 0.646 425 A CB -0.330 18.710 19.000 0.067 0.000 0.806 425 A HN 0.846 nan 8.150 nan 0.000 0.448 426 D N -2.635 117.827 120.400 0.104 0.000 2.325 426 D HA 0.092 4.733 4.640 0.001 0.000 0.225 426 D C -0.039 176.347 176.300 0.142 0.000 1.096 426 D CA -0.315 53.741 54.000 0.094 0.000 0.844 426 D CB -0.537 40.307 40.800 0.073 0.000 0.925 426 D HN 0.428 nan 8.370 nan 0.000 0.513 427 Y N 1.189 121.516 120.300 0.046 0.000 2.341 427 Y HA 0.450 5.001 4.550 0.001 0.000 0.337 427 Y C -1.418 174.503 175.900 0.035 0.000 1.014 427 Y CA -1.502 56.630 58.100 0.054 0.000 1.111 427 Y CB 1.596 40.121 38.460 0.107 0.000 1.194 427 Y HN -0.193 nan 8.280 nan 0.000 0.462 428 D N 4.591 124.587 120.400 -0.674 0.000 2.421 428 D HA 0.155 4.796 4.640 0.001 0.000 0.254 428 D C -0.903 174.993 176.300 -0.672 0.000 1.238 428 D CA -0.598 53.101 54.000 -0.502 0.000 0.919 428 D CB 0.736 41.400 40.800 -0.227 0.000 1.152 428 D HN 0.667 nan 8.370 nan 0.000 0.552 429 D N 1.438 121.467 120.400 -0.618 0.000 2.395 429 D HA -0.011 4.629 4.640 0.001 0.000 0.226 429 D C 1.166 177.360 176.300 -0.177 0.000 1.146 429 D CA -0.060 53.694 54.000 -0.410 0.000 0.830 429 D CB 0.010 40.657 40.800 -0.255 0.000 0.958 429 D HN 0.180 nan 8.370 nan 0.000 0.501 430 S N -0.035 115.580 115.700 -0.143 0.000 2.399 430 S HA -0.216 4.254 4.470 0.001 0.000 0.231 430 S C 1.509 176.082 174.600 -0.045 0.000 1.022 430 S CA 0.714 58.875 58.200 -0.065 0.000 0.983 430 S CB -0.280 62.889 63.200 -0.050 0.000 0.803 430 S HN 0.172 nan 8.310 nan 0.000 0.480 431 Q N 0.456 120.217 119.800 -0.066 0.000 2.247 431 Q HA 0.412 4.753 4.340 0.001 0.000 0.204 431 Q C -0.156 175.831 176.000 -0.021 0.000 0.872 431 Q CA -0.245 55.537 55.803 -0.034 0.000 0.951 431 Q CB -0.115 28.600 28.738 -0.039 0.000 1.099 431 Q HN 0.517 nan 8.270 nan 0.000 0.501 432 L N 2.898 124.096 121.223 -0.042 0.000 2.477 432 L HA 0.043 4.383 4.340 0.001 0.000 0.272 432 L C -0.235 176.693 176.870 0.097 0.000 1.157 432 L CA 0.098 54.928 54.840 -0.018 0.000 0.889 432 L CB 0.363 42.350 42.059 -0.120 0.000 1.158 432 L HN -0.059 nan 8.230 nan 0.000 0.473 433 D N 4.951 125.451 120.400 0.167 0.000 2.336 433 D HA 0.086 4.726 4.640 0.001 0.000 0.249 433 D C 0.842 177.343 176.300 0.335 0.000 1.213 433 D CA -0.211 53.909 54.000 0.200 0.000 0.870 433 D CB 0.797 41.688 40.800 0.151 0.000 1.076 433 D HN 0.497 nan 8.370 nan 0.000 0.483 434 M N 2.937 122.711 119.600 0.291 0.000 2.686 434 M HA 0.190 4.671 4.480 0.001 0.000 0.246 434 M C 1.215 177.627 176.300 0.186 0.000 1.096 434 M CA 0.541 56.062 55.300 0.368 0.000 1.076 434 M CB -1.517 31.305 32.600 0.369 0.000 1.504 434 M HN 0.662 nan 8.290 nan 0.000 0.524 435 G N 0.915 109.776 108.800 0.101 0.000 2.741 435 G HA2 -0.239 3.721 3.960 0.001 0.000 0.222 435 G HA3 -0.239 3.721 3.960 0.001 0.000 0.222 435 G C 0.255 175.111 174.900 -0.073 0.000 1.364 435 G CA 0.135 45.246 45.100 0.019 0.000 0.866 435 G HN 0.437 nan 8.290 nan 0.000 0.555 436 T N -1.629 112.884 114.554 -0.069 0.000 3.174 436 T HA 0.598 4.948 4.350 0.001 0.000 0.269 436 T C 1.282 175.915 174.700 -0.112 0.000 1.017 436 T CA 1.067 63.110 62.100 -0.094 0.000 0.899 436 T CB 0.420 69.262 68.868 -0.043 0.000 1.077 436 T HN 1.972 nan 8.240 nan 0.000 0.552 437 G N 1.660 110.383 108.800 -0.129 0.000 2.630 437 G HA2 0.452 4.412 3.960 0.001 0.000 0.236 437 G HA3 0.452 4.412 3.960 0.001 0.000 0.236 437 G C -0.042 174.795 174.900 -0.105 0.000 1.248 437 G CA -0.771 44.296 45.100 -0.056 0.000 0.844 437 G HN 0.594 nan 8.290 nan 0.000 0.588 438 L N 1.061 122.290 121.223 0.011 0.000 2.477 438 L HA 0.242 4.583 4.340 0.001 0.000 0.272 438 L C 0.830 177.771 176.870 0.119 0.000 1.157 438 L CA -0.498 54.362 54.840 0.034 0.000 0.889 438 L CB 0.314 42.408 42.059 0.058 0.000 1.158 438 L HN 0.367 nan 8.230 nan 0.000 0.473 439 R N 1.836 122.380 120.500 0.073 0.000 2.528 439 R HA 0.268 4.609 4.340 0.001 0.000 0.271 439 R C -0.758 175.689 176.300 0.245 0.000 1.056 439 R CA -0.568 55.652 56.100 0.199 0.000 1.117 439 R CB 0.441 30.801 30.300 0.101 0.000 1.085 439 R HN 0.305 nan 8.270 nan 0.000 0.530 440 Y N 0.523 120.937 120.300 0.190 0.000 2.359 440 Y HA 0.083 4.633 4.550 0.000 0.000 0.334 440 Y C 1.048 177.006 175.900 0.097 0.000 1.058 440 Y CA 0.234 58.424 58.100 0.150 0.000 1.244 440 Y CB 0.920 39.481 38.460 0.168 0.000 1.187 440 Y HN 0.748 nan 8.280 nan 0.000 0.510 441 T N 1.228 115.566 114.554 -0.361 0.000 3.069 441 T HA 0.289 4.639 4.350 0.001 0.000 0.252 441 T C 0.888 175.370 174.700 -0.364 0.000 1.053 441 T CA 0.133 62.070 62.100 -0.272 0.000 0.964 441 T CB -0.405 68.352 68.868 -0.184 0.000 1.005 441 T HN 0.775 nan 8.240 nan 0.000 0.532 442 G N 1.842 110.225 108.800 -0.695 0.000 2.491 442 G HA2 0.462 4.422 3.960 0.001 0.000 0.238 442 G HA3 0.462 4.422 3.960 0.001 0.000 0.238 442 G C -0.265 174.528 174.900 -0.178 0.000 1.277 442 G CA -0.049 44.791 45.100 -0.434 0.000 0.851 442 G HN 0.883 nan 8.290 nan 0.000 0.573 443 V N 0.524 120.324 119.914 -0.190 0.000 2.588 443 V HA 0.948 5.068 4.120 0.001 0.000 0.304 443 V C 0.363 176.327 176.094 -0.217 0.000 1.042 443 V CA -0.281 61.931 62.300 -0.145 0.000 0.877 443 V CB 1.440 33.183 31.823 -0.133 0.000 0.996 443 V HN 1.083 nan 8.190 nan 0.000 0.425 444 G N 2.754 111.436 108.800 -0.198 0.000 2.568 444 G HA2 0.718 4.678 3.960 0.001 0.000 0.313 444 G HA3 0.718 4.678 3.960 0.001 0.000 0.313 444 G C -2.343 172.313 174.900 -0.406 0.000 1.227 444 G CA -1.916 42.976 45.100 -0.347 0.000 0.979 444 G HN 0.544 nan 8.290 nan 0.000 0.486 445 P HA 0.049 nan 4.420 nan 0.000 0.228 445 P C 1.471 178.576 177.300 -0.325 0.000 1.151 445 P CA 1.201 63.962 63.100 -0.566 0.000 0.770 445 P CB 0.426 31.599 31.700 -0.879 0.000 0.786 446 G N -0.468 108.190 108.800 -0.237 0.000 3.020 446 G HA2 -0.052 3.908 3.960 0.001 0.000 0.217 446 G HA3 -0.052 3.908 3.960 0.001 0.000 0.217 446 G C 0.621 175.495 174.900 -0.044 0.000 1.144 446 G CA -0.083 44.969 45.100 -0.080 0.000 0.760 446 G HN 0.314 nan 8.290 nan 0.000 0.548 447 N N 0.601 119.262 118.700 -0.066 0.000 2.571 447 N HA 0.157 4.898 4.740 0.001 0.000 0.298 447 N C -0.247 175.228 175.510 -0.057 0.000 1.671 447 N CA -0.373 52.657 53.050 -0.035 0.000 0.900 447 N CB -0.261 38.227 38.487 0.001 0.000 1.365 447 N HN 0.046 nan 8.380 nan 0.000 0.493 448 L N 1.583 122.761 121.223 -0.074 0.000 2.499 448 L HA 0.242 4.582 4.340 0.001 0.000 0.273 448 L C -1.672 175.160 176.870 -0.064 0.000 1.195 448 L CA -1.064 53.728 54.840 -0.081 0.000 0.882 448 L CB 0.279 42.295 42.059 -0.073 0.000 1.133 448 L HN 0.052 nan 8.230 nan 0.000 0.483 449 P HA 0.136 nan 4.420 nan 0.000 0.277 449 P C -0.437 176.828 177.300 -0.059 0.000 1.240 449 P CA -0.603 62.467 63.100 -0.050 0.000 0.798 449 P CB 1.204 32.878 31.700 -0.043 0.000 0.979 450 I N 2.682 123.221 120.570 -0.053 0.000 2.648 450 I HA 0.117 4.287 4.170 0.001 0.000 0.284 450 I C 0.993 177.081 176.117 -0.047 0.000 1.153 450 I CA 0.769 62.033 61.300 -0.059 0.000 1.426 450 I CB -0.485 37.485 38.000 -0.049 0.000 1.381 450 I HN 0.411 nan 8.210 nan 0.000 0.571 451 M N 4.600 124.170 119.600 -0.050 0.000 2.631 451 M HA 0.396 4.876 4.480 0.001 0.000 0.288 451 M C -0.682 175.606 176.300 -0.021 0.000 1.260 451 M CA -0.638 54.644 55.300 -0.031 0.000 0.842 451 M CB 2.773 35.354 32.600 -0.031 0.000 1.743 451 M HN 0.382 nan 8.290 nan 0.000 0.461 452 T N 1.223 115.776 114.554 -0.002 0.000 2.879 452 T HA 0.829 5.180 4.350 0.001 0.000 0.290 452 T C -1.346 173.373 174.700 0.032 0.000 0.993 452 T CA -0.683 61.423 62.100 0.011 0.000 0.975 452 T CB 1.646 70.520 68.868 0.009 0.000 0.981 452 T HN 0.732 nan 8.240 nan 0.000 0.439 453 A N 4.127 126.975 122.820 0.046 0.000 2.594 453 A HA 0.875 5.196 4.320 0.001 0.000 0.295 453 A C -3.126 174.508 177.584 0.082 0.000 1.071 453 A CA -1.831 50.248 52.037 0.070 0.000 0.685 453 A CB 0.989 20.041 19.000 0.086 0.000 1.285 453 A HN 0.544 nan 8.150 nan 0.000 0.405 454 P HA 0.359 nan 4.420 nan 0.000 0.268 454 P C 0.170 177.544 177.300 0.124 0.000 1.204 454 P CA 0.357 63.520 63.100 0.104 0.000 0.768 454 P CB 0.703 32.477 31.700 0.124 0.000 0.842 455 A N 3.534 126.423 122.820 0.116 0.000 2.507 455 A HA 0.035 4.356 4.320 0.001 0.000 0.235 455 A C -0.161 177.531 177.584 0.181 0.000 1.070 455 A CA 0.010 52.135 52.037 0.148 0.000 0.768 455 A CB -0.527 18.545 19.000 0.120 0.000 1.011 455 A HN 0.557 nan 8.150 nan 0.000 0.502 456 Y N 1.724 122.058 120.300 0.057 0.000 2.597 456 Y HA 0.356 4.906 4.550 0.000 0.000 0.336 456 Y C -0.215 175.719 175.900 0.057 0.000 1.216 456 Y CA 0.009 58.075 58.100 -0.057 0.000 1.463 456 Y CB 0.491 38.711 38.460 -0.400 0.000 1.303 456 Y HN 0.334 nan 8.280 nan 0.000 0.576 457 V N 9.066 128.705 119.914 -0.459 0.000 2.357 457 V HA 0.281 4.401 4.120 0.001 0.000 0.281 457 V C -2.299 173.375 176.094 -0.700 0.000 1.015 457 V CA -2.035 59.989 62.300 -0.459 0.000 0.827 457 V CB 1.180 32.934 31.823 -0.116 0.000 1.018 457 V HN 0.737 nan 8.190 nan 0.000 0.432 458 P HA 0.196 nan 4.420 nan 0.000 0.261 458 P C 1.021 178.212 177.300 -0.182 0.000 1.173 458 P CA 1.527 64.365 63.100 -0.438 0.000 0.760 458 P CB 0.551 32.116 31.700 -0.225 0.000 0.783 459 G N 1.265 110.027 108.800 -0.062 0.000 2.176 459 G HA2 -0.177 3.783 3.960 0.001 0.000 0.232 459 G HA3 -0.177 3.783 3.960 0.001 0.000 0.232 459 G C 0.275 175.133 174.900 -0.070 0.000 0.986 459 G CA -0.126 44.949 45.100 -0.042 0.000 0.643 459 G HN 0.590 nan 8.290 nan 0.000 0.522 460 T N 1.176 115.672 114.554 -0.098 0.000 2.929 460 T HA 0.613 4.964 4.350 0.001 0.000 0.284 460 T C 0.036 174.580 174.700 -0.260 0.000 1.014 460 T CA 0.278 62.222 62.100 -0.260 0.000 1.051 460 T CB 1.662 70.232 68.868 -0.498 0.000 1.028 460 T HN 0.133 nan 8.240 nan 0.000 0.485 461 T N 3.039 117.403 114.554 -0.318 0.000 2.821 461 T HA 0.485 4.835 4.350 0.001 0.000 0.307 461 T C -0.650 173.946 174.700 -0.173 0.000 1.034 461 T CA -0.355 61.657 62.100 -0.147 0.000 0.953 461 T CB 0.147 68.938 68.868 -0.129 0.000 0.968 461 T HN 0.440 nan 8.240 nan 0.000 0.462 462 Y N 1.899 122.307 120.300 0.180 0.000 3.248 462 Y HA 0.766 5.316 4.550 0.000 0.000 0.373 462 Y C 1.028 177.039 175.900 0.185 0.000 1.239 462 Y CA -0.393 57.799 58.100 0.154 0.000 1.021 462 Y CB -0.048 38.497 38.460 0.141 0.000 1.195 462 Y HN 0.810 nan 8.280 nan 0.000 0.890 463 A N -0.433 122.503 122.820 0.193 0.000 2.436 463 A HA 0.145 4.465 4.320 0.001 0.000 0.686 463 A C -0.299 177.274 177.584 -0.018 0.000 0.139 463 A CA -0.325 51.676 52.037 -0.061 0.000 0.025 463 A CB -1.610 17.307 19.000 -0.139 0.000 3.974 463 A HN 0.991 nan 8.150 nan 0.000 0.548 464 Q N -1.026 118.708 119.800 -0.109 0.000 2.443 464 Q HA 0.196 4.536 4.340 0.001 0.000 0.362 464 Q C 1.708 177.701 176.000 -0.012 0.000 1.423 464 Q CA 3.259 59.034 55.803 -0.047 0.000 1.037 464 Q CB -1.442 27.298 28.738 0.004 0.000 1.208 464 Q HN 2.878 nan 8.270 nan 0.000 0.334 465 G N -0.715 108.063 108.800 -0.038 0.000 2.157 465 G HA2 -0.146 3.814 3.960 0.001 0.000 0.248 465 G HA3 -0.146 3.814 3.960 0.001 0.000 0.248 465 G C 0.282 175.202 174.900 0.033 0.000 0.979 465 G CA 0.139 45.239 45.100 0.001 0.000 0.650 465 G HN 1.622 nan 8.290 nan 0.000 0.529 466 A N 0.355 123.193 122.820 0.029 0.000 2.491 466 A HA 0.627 4.947 4.320 0.001 0.000 0.261 466 A C 0.487 178.149 177.584 0.129 0.000 1.101 466 A CA 0.297 52.399 52.037 0.108 0.000 0.772 466 A CB 0.161 19.260 19.000 0.165 0.000 1.043 466 A HN 0.862 nan 8.150 nan 0.000 0.501 467 L N 3.954 125.265 121.223 0.147 0.000 2.296 467 L HA 0.650 4.991 4.340 0.001 0.000 0.286 467 L C -0.054 176.901 176.870 0.142 0.000 1.023 467 L CA -0.676 54.257 54.840 0.155 0.000 0.812 467 L CB 1.539 43.662 42.059 0.107 0.000 1.223 467 L HN 0.650 nan 8.230 nan 0.000 0.421 468 V N -0.075 119.921 119.914 0.136 0.000 3.114 468 V HA 0.788 4.909 4.120 0.001 0.000 0.308 468 V C -0.309 175.863 176.094 0.130 0.000 1.168 468 V CA -0.702 61.642 62.300 0.072 0.000 1.015 468 V CB 2.059 33.816 31.823 -0.110 0.000 1.050 468 V HN 0.729 nan 8.190 nan 0.000 0.433 469 S N 1.821 117.612 115.700 0.152 0.000 2.509 469 S HA 0.870 5.340 4.470 0.001 0.000 0.297 469 S C -1.086 173.699 174.600 0.310 0.000 1.118 469 S CA -0.547 57.778 58.200 0.208 0.000 1.074 469 S CB 1.347 64.623 63.200 0.126 0.000 1.038 469 S HN 1.733 nan 8.310 nan 0.000 0.498 470 Y N 1.125 121.543 120.300 0.197 0.000 2.409 470 Y HA 0.237 4.787 4.550 0.000 0.000 0.321 470 Y C -0.577 175.473 175.900 0.250 0.000 1.209 470 Y CA -0.491 57.680 58.100 0.118 0.000 1.086 470 Y CB 1.107 39.462 38.460 -0.175 0.000 1.320 470 Y HN 0.961 nan 8.280 nan 0.000 0.440 471 Q N 4.222 123.862 119.800 -0.266 0.000 2.434 471 Q HA -0.254 4.086 4.340 0.001 0.000 0.299 471 Q C 1.049 177.093 176.000 0.074 0.000 1.286 471 Q CA 1.485 57.191 55.803 -0.162 0.000 0.872 471 Q CB -1.630 26.958 28.738 -0.249 0.000 1.193 471 Q HN 1.612 nan 8.270 nan 0.000 0.466 472 G N -2.147 106.652 108.800 -0.001 0.000 2.195 472 G HA2 -0.325 3.636 3.960 0.001 0.000 0.246 472 G HA3 -0.325 3.636 3.960 0.001 0.000 0.246 472 G C -0.318 174.332 174.900 -0.416 0.000 0.984 472 G CA 0.340 45.328 45.100 -0.186 0.000 0.633 472 G HN 0.383 nan 8.290 nan 0.000 0.525 473 Y N -1.287 119.000 120.300 -0.022 0.000 2.605 473 Y HA 0.653 5.203 4.550 0.001 0.000 0.343 473 Y C 0.196 175.972 175.900 -0.208 0.000 1.036 473 Y CA -1.120 56.831 58.100 -0.248 0.000 1.065 473 Y CB 2.126 40.185 38.460 -0.668 0.000 1.288 473 Y HN 0.092 nan 8.280 nan 0.000 0.481 474 V N 1.632 121.467 119.914 -0.132 0.000 2.394 474 V HA 0.301 4.421 4.120 0.001 0.000 0.282 474 V C -1.182 174.812 176.094 -0.166 0.000 1.031 474 V CA -0.795 61.485 62.300 -0.034 0.000 0.881 474 V CB 0.488 32.299 31.823 -0.020 0.000 0.982 474 V HN 0.647 nan 8.190 nan 0.000 0.451 475 W N 2.742 124.049 121.300 0.011 0.000 2.781 475 W HA 0.728 5.388 4.660 0.000 0.000 0.345 475 W C -0.101 176.536 176.519 0.197 0.000 1.085 475 W CA -0.597 56.785 57.345 0.061 0.000 1.198 475 W CB 1.362 30.784 29.460 -0.063 0.000 1.423 475 W HN 0.424 nan 8.180 nan 0.000 0.532 476 Q N 0.999 121.070 119.800 0.452 0.000 2.375 476 Q HA 0.472 4.813 4.340 0.001 0.000 0.271 476 Q C -0.312 175.694 176.000 0.010 0.000 1.074 476 Q CA -0.625 55.318 55.803 0.232 0.000 0.808 476 Q CB 1.944 30.734 28.738 0.087 0.000 1.327 476 Q HN 0.548 nan 8.270 nan 0.000 0.441 477 T N 0.611 114.970 114.554 -0.325 0.000 2.919 477 T HA 0.269 4.619 4.350 0.001 0.000 0.302 477 T C 0.425 174.857 174.700 -0.447 0.000 1.031 477 T CA -0.341 61.312 62.100 -0.745 0.000 1.127 477 T CB 1.219 69.630 68.868 -0.762 0.000 0.952 477 T HN 0.713 nan 8.240 nan 0.000 0.540 478 K N 1.336 121.392 120.400 -0.572 0.000 2.313 478 K HA 0.256 4.576 4.320 0.001 0.000 0.197 478 K C 0.214 176.737 176.600 -0.130 0.000 1.061 478 K CA 0.067 56.177 56.287 -0.294 0.000 0.980 478 K CB 0.331 32.677 32.500 -0.256 0.000 0.888 478 K HN 0.859 nan 8.250 nan 0.000 0.502 479 W N -0.965 120.167 121.300 -0.280 0.000 3.440 479 W HA 0.545 5.206 4.660 0.001 0.000 0.407 479 W C 0.579 176.831 176.519 -0.445 0.000 1.078 479 W CA -0.333 56.828 57.345 -0.307 0.000 1.240 479 W CB -0.632 28.685 29.460 -0.238 0.000 1.485 479 W HN 0.079 nan 8.180 nan 0.000 0.633 480 G N 1.099 110.063 108.800 0.273 0.000 2.638 480 G HA2 -0.336 3.624 3.960 0.001 0.000 0.458 480 G HA3 -0.336 3.624 3.960 0.001 0.000 0.458 480 G C 0.094 174.549 174.900 -0.742 0.000 1.250 480 G CA 2.733 47.782 45.100 -0.085 0.000 0.928 480 G HN 0.997 nan 8.290 nan 0.000 0.584 481 Y N -1.644 118.707 120.300 0.084 0.000 3.260 481 Y HA 0.337 4.887 4.550 0.000 0.000 0.202 481 Y C 1.892 177.815 175.900 0.037 0.000 0.962 481 Y CA 0.681 58.797 58.100 0.026 0.000 1.582 481 Y CB 0.020 38.507 38.460 0.045 0.000 1.478 481 Y HN 0.600 nan 8.280 nan 0.000 0.384 482 I N -3.125 117.588 120.570 0.239 0.000 3.351 482 I HA 0.086 4.256 4.170 0.001 0.000 0.268 482 I C 1.092 177.369 176.117 0.266 0.000 1.047 482 I CA 1.099 62.569 61.300 0.284 0.000 1.570 482 I CB -0.885 37.334 38.000 0.366 0.000 1.877 482 I HN 0.150 nan 8.210 nan 0.000 0.373 483 T N 3.196 117.879 114.554 0.214 0.000 2.488 483 T HA -0.041 4.310 4.350 0.001 0.000 0.287 483 T C 0.343 175.138 174.700 0.159 0.000 1.182 483 T CA 0.949 63.154 62.100 0.175 0.000 3.922 483 T CB -2.505 66.438 68.868 0.124 0.000 0.548 483 T HN 1.029 nan 8.240 nan 0.000 0.207 484 S N -1.299 114.517 115.700 0.194 0.000 2.566 484 S HA 0.731 5.202 4.470 0.001 0.000 0.273 484 S C -0.463 174.082 174.600 -0.092 0.000 1.157 484 S CA -0.747 57.512 58.200 0.098 0.000 0.938 484 S CB 1.629 64.907 63.200 0.130 0.000 1.087 484 S HN 0.959 nan 8.310 nan 0.000 0.474 485 A N 3.187 125.811 122.820 -0.328 0.000 2.363 485 A HA 0.734 5.055 4.320 0.001 0.000 0.270 485 A C -2.669 174.156 177.584 -1.266 0.000 1.121 485 A CA -1.791 49.670 52.037 -0.959 0.000 0.800 485 A CB -0.598 18.117 19.000 -0.474 0.000 1.052 485 A HN 0.618 nan 8.150 nan 0.000 0.493 486 P HA 0.157 nan 4.420 nan 0.000 0.261 486 P C 1.105 177.436 177.300 -1.616 0.000 1.173 486 P CA 2.285 63.912 63.100 -2.455 0.000 0.760 486 P CB 0.555 30.473 31.700 -2.971 0.000 0.783 487 G N 2.580 110.656 108.800 -1.206 0.000 2.217 487 G HA2 -0.302 3.658 3.960 0.001 0.000 0.246 487 G HA3 -0.302 3.658 3.960 0.001 0.000 0.246 487 G C 1.173 175.911 174.900 -0.269 0.000 0.990 487 G CA 0.490 45.191 45.100 -0.665 0.000 0.627 487 G HN 0.601 nan 8.290 nan 0.000 0.522 488 S N 0.188 115.728 115.700 -0.266 0.000 2.527 488 S HA 0.371 4.841 4.470 0.001 0.000 0.222 488 S C 0.812 175.397 174.600 -0.025 0.000 0.985 488 S CA 1.421 59.555 58.200 -0.110 0.000 0.921 488 S CB 0.062 63.196 63.200 -0.111 0.000 0.772 488 S HN 1.019 nan 8.310 nan 0.000 0.529 489 D N -0.206 120.191 120.400 -0.005 0.000 3.703 489 D HA 0.346 4.987 4.640 0.001 0.000 0.315 489 D C 0.011 176.356 176.300 0.076 0.000 1.464 489 D CA -0.441 53.596 54.000 0.061 0.000 0.982 489 D CB -0.020 40.839 40.800 0.099 0.000 1.391 489 D HN -0.053 nan 8.370 nan 0.000 0.625 490 S N -1.108 114.674 115.700 0.137 0.000 2.539 490 S HA 0.414 4.884 4.470 0.001 0.000 0.221 490 S C 1.395 175.871 174.600 -0.206 0.000 0.987 490 S CA 0.212 58.507 58.200 0.158 0.000 0.929 490 S CB 0.343 63.790 63.200 0.413 0.000 0.832 490 S HN 0.609 nan 8.310 nan 0.000 0.492 491 A N 0.557 123.042 122.820 -0.559 0.000 2.016 491 A HA 0.121 4.442 4.320 0.001 0.000 0.217 491 A C 0.176 177.159 177.584 -1.003 0.000 1.162 491 A CA 0.312 51.478 52.037 -1.451 0.000 0.662 491 A CB -0.208 17.999 19.000 -1.322 0.000 0.812 491 A HN 0.548 nan 8.150 nan 0.000 0.450 492 W N -0.979 120.060 121.300 -0.436 0.000 2.433 492 W HA 0.582 5.242 4.660 0.000 0.000 0.315 492 W C -0.518 176.028 176.519 0.045 0.000 1.087 492 W CA -0.812 56.401 57.345 -0.220 0.000 1.205 492 W CB 1.124 30.400 29.460 -0.307 0.000 1.288 492 W HN 0.057 nan 8.180 nan 0.000 0.504 493 L N 4.263 125.673 121.223 0.311 0.000 2.282 493 L HA 0.390 4.731 4.340 0.001 0.000 0.288 493 L C 0.121 177.082 176.870 0.151 0.000 1.033 493 L CA -0.969 53.985 54.840 0.189 0.000 0.807 493 L CB 0.839 42.928 42.059 0.049 0.000 1.209 493 L HN 0.321 nan 8.230 nan 0.000 0.423 494 K N 3.987 124.304 120.400 -0.138 0.000 2.349 494 K HA 0.267 4.587 4.320 0.001 0.000 0.289 494 K C 0.430 176.806 176.600 -0.374 0.000 1.064 494 K CA 0.167 56.046 56.287 -0.681 0.000 0.947 494 K CB 0.554 32.433 32.500 -1.035 0.000 1.007 494 K HN 0.671 nan 8.250 nan 0.000 0.478 495 V N 0.642 120.385 119.914 -0.284 0.000 3.548 495 V HA 0.451 4.572 4.120 0.001 0.000 0.279 495 V C 0.446 176.457 176.094 -0.138 0.000 1.446 495 V CA 0.264 62.464 62.300 -0.168 0.000 1.023 495 V CB 0.522 32.295 31.823 -0.085 0.000 0.820 495 V HN 0.691 nan 8.190 nan 0.000 0.438 496 G N 0.035 108.748 108.800 -0.144 0.000 2.660 496 G HA2 0.649 4.609 3.960 0.001 0.000 0.290 496 G HA3 0.649 4.609 3.960 0.001 0.000 0.290 496 G C -1.559 173.286 174.900 -0.091 0.000 1.432 496 G CA -1.165 43.877 45.100 -0.097 0.000 0.807 496 G HN 0.191 nan 8.290 nan 0.000 0.485 497 R N -0.468 119.958 120.500 -0.122 0.000 2.540 497 R HA 0.644 4.984 4.340 0.001 0.000 0.287 497 R C -0.332 175.852 176.300 -0.194 0.000 0.980 497 R CA -0.692 55.265 56.100 -0.240 0.000 0.966 497 R CB 2.279 32.437 30.300 -0.238 0.000 1.106 497 R HN 0.297 nan 8.270 nan 0.000 0.480 498 V N 2.272 122.042 119.914 -0.239 0.000 2.785 498 V HA 0.467 4.587 4.120 0.001 0.000 0.300 498 V C 1.104 177.116 176.094 -0.138 0.000 1.062 498 V CA -0.372 61.841 62.300 -0.144 0.000 1.029 498 V CB 1.253 33.005 31.823 -0.117 0.000 1.024 498 V HN 0.923 nan 8.190 nan 0.000 0.477 499 R N 0.000 120.447 120.500 -0.089 0.000 2.786 499 R HA 0.000 4.340 4.340 0.001 0.000 0.208 499 R CA 0.000 56.054 56.100 -0.076 0.000 0.921 499 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 499 R HN 0.000 nan 8.270 nan 0.000 0.535