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 2jib_1_A DATA FIRST_RESID 7 DATA SEQUENCE VELTDGFHVL IDALKMNDID TMYGVVGIPI TNLARMWQDD GQRFYSFRHE DATA SEQUENCE QHAGYAASIA GYIEGKPGVC LTVSAPGFLN GVTSLAHATT NCFPMILLSG DATA SEQUENCE SSEREIVDLQ QGDYEEMDQM NVARPHCKAS FRINSIKDIP IGIARAVRTA DATA SEQUENCE VSGRPGGVYV DLPAKLFGQT ISVEEANKLL FKPIDPAPAQ IPAEDAIARA DATA SEQUENCE ADLIKNAKRP VIMLGKGAAY AQCDDEIRAL VEETGIPFLP MGMAKGLLPD DATA SEQUENCE NHPQSAAATR AFALAQCDVC VLIGARLNWL MQHGKGKTWG DELKKYVQID DATA SEQUENCE IQANEMDSNQ PIAAPVVGDI KSAVSLLRKA LKGAPKADAE WTGALKAKVD DATA SEQUENCE GNKAKLAGKM TAETPSGMMN YSNSLGVVRD FMLANPDISL VNEGANALDN DATA SEQUENCE TRMIVDMLKP RKRLDSGTWG VMGIGMGYCV AAAAVTGKPV IAVEGDSAFG DATA SEQUENCE FSGMELETIC RYNLPVTVII MNNGGIYKGN EADPQPGVIS CTRLTRGRYD DATA SEQUENCE MMMEAFGGKG YVANTPAELK AALEEAVASG KPCLINAMID PDAGVESGRI DATA SEQUENCE KSLNVVSKV 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.095 176.094 0.001 0.000 1.182 7 V CA 0.000 62.301 62.300 0.001 0.000 1.235 7 V CB 0.000 31.825 31.823 0.003 0.000 1.184 8 E N 4.734 124.933 120.200 -0.002 0.000 2.413 8 E HA 0.341 4.691 4.350 0.000 0.000 0.263 8 E C -0.964 175.634 176.600 -0.004 0.000 1.015 8 E CA -0.126 56.271 56.400 -0.006 0.000 0.916 8 E CB 0.915 30.607 29.700 -0.013 0.000 0.947 8 E HN 0.723 nan 8.360 nan 0.000 0.440 9 L N 2.473 123.695 121.223 -0.003 0.000 2.330 9 L HA 0.412 4.752 4.340 0.000 0.000 0.271 9 L C 0.471 177.339 176.870 -0.003 0.000 1.013 9 L CA -0.615 54.229 54.840 0.006 0.000 0.816 9 L CB 1.964 44.034 42.059 0.020 0.000 1.287 9 L HN 0.512 nan 8.230 nan 0.000 0.435 10 T N -0.419 114.145 114.554 0.016 0.000 2.926 10 T HA 0.523 4.873 4.350 0.000 0.000 0.289 10 T C -1.270 173.497 174.700 0.112 0.000 1.054 10 T CA -0.541 61.577 62.100 0.029 0.000 1.015 10 T CB 1.683 70.566 68.868 0.026 0.000 1.167 10 T HN 0.784 nan 8.240 nan 0.000 0.526 11 D N -0.329 120.208 120.400 0.229 0.000 2.654 11 D HA 0.453 5.093 4.640 0.000 0.000 0.255 11 D C 1.407 177.830 176.300 0.206 0.000 1.101 11 D CA -0.252 53.880 54.000 0.221 0.000 1.116 11 D CB 0.190 41.161 40.800 0.285 0.000 1.348 11 D HN 0.636 nan 8.370 nan 0.000 0.609 12 G N -0.717 108.140 108.800 0.096 0.000 2.422 12 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 12 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 12 G C 1.247 176.226 174.900 0.131 0.000 1.146 12 G CA 0.316 45.431 45.100 0.025 0.000 0.769 12 G HN 0.408 nan 8.290 nan 0.000 0.547 13 F N 0.582 120.663 119.950 0.218 0.000 2.043 13 F HA -0.126 4.401 4.527 0.000 0.000 0.297 13 F C 2.776 178.590 175.800 0.024 0.000 1.121 13 F CA 1.872 59.926 58.000 0.089 0.000 1.199 13 F CB -0.382 38.541 39.000 -0.127 0.000 0.968 13 F HN 0.177 nan 8.300 nan 0.000 0.478 14 H N -1.229 118.035 119.070 0.324 0.000 2.389 14 H HA -0.100 4.456 4.556 0.000 0.000 0.299 14 H C 2.174 177.602 175.328 0.167 0.000 1.081 14 H CA 1.381 57.555 56.048 0.210 0.000 1.345 14 H CB -0.381 29.472 29.762 0.153 0.000 1.393 14 H HN 0.036 nan 8.280 nan 0.000 0.520 15 V N 0.492 120.560 119.914 0.257 0.000 2.358 15 V HA -0.192 3.929 4.120 0.000 0.000 0.246 15 V C 2.306 178.484 176.094 0.139 0.000 1.047 15 V CA 1.288 63.685 62.300 0.163 0.000 1.035 15 V CB -0.496 31.394 31.823 0.111 0.000 0.658 15 V HN 0.281 nan 8.190 nan 0.000 0.452 16 L N 0.146 121.456 121.223 0.145 0.000 2.012 16 L HA -0.152 4.189 4.340 0.000 0.000 0.210 16 L C 2.167 179.135 176.870 0.163 0.000 1.073 16 L CA 1.914 56.830 54.840 0.126 0.000 0.748 16 L CB -0.593 41.556 42.059 0.151 0.000 0.891 16 L HN 0.221 nan 8.230 nan 0.000 0.431 17 I N -0.352 120.362 120.570 0.240 0.000 2.163 17 I HA -0.313 3.857 4.170 0.000 0.000 0.243 17 I C 2.112 178.427 176.117 0.329 0.000 1.085 17 I CA 1.541 63.074 61.300 0.387 0.000 1.347 17 I CB -0.581 37.657 38.000 0.396 0.000 1.044 17 I HN 0.291 nan 8.210 nan 0.000 0.408 18 D N 1.053 121.584 120.400 0.218 0.000 2.123 18 D HA -0.175 4.465 4.640 0.000 0.000 0.196 18 D C 2.236 178.601 176.300 0.110 0.000 0.992 18 D CA 1.667 55.756 54.000 0.148 0.000 0.833 18 D CB -0.254 40.618 40.800 0.120 0.000 0.954 18 D HN 0.385 nan 8.370 nan 0.000 0.455 19 A N 0.608 123.482 122.820 0.091 0.000 1.898 19 A HA -0.101 4.219 4.320 0.000 0.000 0.216 19 A C 2.422 180.024 177.584 0.031 0.000 1.181 19 A CA 0.827 52.877 52.037 0.022 0.000 0.620 19 A CB -0.741 18.260 19.000 0.003 0.000 0.819 19 A HN 0.182 nan 8.150 nan 0.000 0.442 20 L N -0.735 120.549 121.223 0.102 0.000 2.017 20 L HA -0.204 4.136 4.340 0.000 0.000 0.208 20 L C 2.590 179.578 176.870 0.196 0.000 1.073 20 L CA 1.795 56.714 54.840 0.132 0.000 0.745 20 L CB -0.395 41.746 42.059 0.138 0.000 0.894 20 L HN 0.328 nan 8.230 nan 0.000 0.432 21 K N -0.551 119.998 120.400 0.249 0.000 2.097 21 K HA -0.209 4.111 4.320 0.000 0.000 0.206 21 K C 2.089 178.737 176.600 0.080 0.000 1.049 21 K CA 1.508 57.896 56.287 0.168 0.000 0.933 21 K CB -0.139 32.425 32.500 0.107 0.000 0.717 21 K HN 0.229 nan 8.250 nan 0.000 0.442 22 M N 0.837 120.464 119.600 0.046 0.000 2.394 22 M HA -0.077 4.403 4.480 0.000 0.000 0.264 22 M C 0.716 177.001 176.300 -0.025 0.000 1.073 22 M CA 1.238 56.536 55.300 -0.003 0.000 1.111 22 M CB 0.308 32.884 32.600 -0.040 0.000 1.401 22 M HN 0.055 nan 8.290 nan 0.000 0.448 23 N N 0.887 119.578 118.700 -0.015 0.000 2.322 23 N HA -0.023 4.717 4.740 0.000 0.000 0.216 23 N C -0.700 174.828 175.510 0.031 0.000 1.144 23 N CA 0.312 53.354 53.050 -0.014 0.000 0.830 23 N CB 0.163 38.632 38.487 -0.030 0.000 1.034 23 N HN 0.308 nan 8.380 nan 0.000 0.484 24 D N 0.486 120.914 120.400 0.047 0.000 2.945 24 D HA -0.160 4.480 4.640 0.000 0.000 0.225 24 D C -0.227 176.131 176.300 0.096 0.000 1.158 24 D CA 0.721 54.757 54.000 0.059 0.000 0.805 24 D CB -0.989 39.834 40.800 0.038 0.000 1.098 24 D HN 0.294 nan 8.370 nan 0.000 0.426 25 I N 1.608 122.265 120.570 0.145 0.000 2.371 25 I HA 0.121 4.291 4.170 0.000 0.000 0.290 25 I C 1.363 177.678 176.117 0.330 0.000 1.028 25 I CA 0.102 61.533 61.300 0.218 0.000 1.345 25 I CB 1.182 39.309 38.000 0.212 0.000 1.407 25 I HN -0.080 nan 8.210 nan 0.000 0.501 26 D N 1.858 122.433 120.400 0.291 0.000 2.520 26 D HA 0.076 4.716 4.640 0.000 0.000 0.223 26 D C -0.025 176.478 176.300 0.338 0.000 1.186 26 D CA -0.029 54.111 54.000 0.233 0.000 0.821 26 D CB 0.532 41.360 40.800 0.047 0.000 1.072 26 D HN 0.326 nan 8.370 nan 0.000 0.518 27 T N 0.569 115.358 114.554 0.391 0.000 2.916 27 T HA 0.588 4.938 4.350 0.000 0.000 0.298 27 T C -0.527 174.236 174.700 0.105 0.000 1.031 27 T CA -0.632 61.609 62.100 0.236 0.000 0.993 27 T CB 1.999 70.892 68.868 0.042 0.000 1.045 27 T HN -0.032 nan 8.240 nan 0.000 0.454 28 M N 2.417 121.999 119.600 -0.029 0.000 2.518 28 M HA 0.507 4.987 4.480 0.000 0.000 0.300 28 M C -1.704 174.266 176.300 -0.549 0.000 1.175 28 M CA -0.868 54.292 55.300 -0.233 0.000 0.890 28 M CB 2.497 34.993 32.600 -0.173 0.000 1.710 28 M HN 0.620 nan 8.290 nan 0.000 0.453 29 Y N 0.173 120.387 120.300 -0.143 0.000 2.364 29 Y HA 0.805 5.355 4.550 0.001 0.000 0.340 29 Y C 0.563 176.300 175.900 -0.273 0.000 0.975 29 Y CA -0.389 57.630 58.100 -0.136 0.000 1.089 29 Y CB 2.077 40.478 38.460 -0.098 0.000 1.192 29 Y HN 0.854 nan 8.280 nan 0.000 0.454 30 G N 0.516 109.239 108.800 -0.128 0.000 2.500 30 G HA2 0.579 4.539 3.960 0.000 0.000 0.299 30 G HA3 0.579 4.539 3.960 0.000 0.000 0.299 30 G C -2.127 172.962 174.900 0.314 0.000 1.242 30 G CA -0.728 44.427 45.100 0.091 0.000 0.859 30 G HN 0.422 nan 8.290 nan 0.000 0.481 31 V N 0.618 120.750 119.914 0.363 0.000 2.817 31 V HA 0.588 4.708 4.120 0.000 0.000 0.303 31 V C 0.532 176.794 176.094 0.279 0.000 1.151 31 V CA -0.346 62.150 62.300 0.326 0.000 0.929 31 V CB 1.064 33.008 31.823 0.202 0.000 1.030 31 V HN 1.350 nan 8.190 nan 0.000 0.427 32 V N 1.731 121.786 119.914 0.235 0.000 3.613 32 V HA 1.127 5.247 4.120 0.000 0.000 0.283 32 V C 0.556 176.705 176.094 0.092 0.000 1.052 32 V CA 0.284 62.655 62.300 0.119 0.000 0.937 32 V CB 1.136 32.969 31.823 0.018 0.000 1.241 32 V HN 2.151 nan 8.190 nan 0.000 0.429 33 G N -0.964 107.868 108.800 0.053 0.000 2.355 33 G HA2 0.071 4.031 3.960 0.000 0.000 0.619 33 G HA3 0.071 4.031 3.960 0.000 0.000 0.619 33 G C -0.932 174.006 174.900 0.064 0.000 1.337 33 G CA -0.584 44.555 45.100 0.065 0.000 0.993 33 G HN 1.067 nan 8.290 nan 0.000 0.599 34 I N 1.780 122.396 120.570 0.075 0.000 2.752 34 I HA 0.178 4.348 4.170 0.000 0.000 0.289 34 I C -1.009 175.202 176.117 0.156 0.000 1.197 34 I CA -0.865 60.474 61.300 0.064 0.000 1.432 34 I CB 1.186 39.157 38.000 -0.049 0.000 1.359 34 I HN 0.360 nan 8.210 nan 0.000 0.571 35 P HA 0.128 nan 4.420 nan 0.000 0.272 35 P C 0.469 177.770 177.300 0.001 0.000 1.408 35 P CA 0.090 63.244 63.100 0.090 0.000 0.996 35 P CB -0.016 31.788 31.700 0.172 0.000 1.481 36 I N -5.038 115.520 120.570 -0.020 0.000 3.976 36 I HA 0.250 4.420 4.170 0.000 0.000 0.337 36 I C 1.259 177.290 176.117 -0.143 0.000 1.359 36 I CA 0.129 61.347 61.300 -0.138 0.000 1.098 36 I CB -1.471 36.502 38.000 -0.045 0.000 1.027 36 I HN -0.370 nan 8.210 nan 0.000 0.394 37 T N 1.074 115.564 114.554 -0.106 0.000 2.720 37 T HA -0.112 4.238 4.350 0.000 0.000 0.268 37 T C 1.645 176.213 174.700 -0.219 0.000 1.037 37 T CA 1.919 63.935 62.100 -0.140 0.000 1.144 37 T CB -0.431 68.383 68.868 -0.089 0.000 0.864 37 T HN 0.447 nan 8.240 nan 0.000 0.444 38 N N 0.979 119.534 118.700 -0.243 0.000 2.494 38 N HA 0.053 4.793 4.740 0.000 0.000 0.182 38 N C 1.686 176.898 175.510 -0.496 0.000 1.076 38 N CA 0.267 53.075 53.050 -0.403 0.000 0.908 38 N CB -0.167 37.998 38.487 -0.537 0.000 0.967 38 N HN 0.265 nan 8.380 nan 0.000 0.449 39 L N 1.302 122.348 121.223 -0.295 0.000 2.023 39 L HA 0.022 4.363 4.340 0.000 0.000 0.205 39 L C 2.215 178.975 176.870 -0.184 0.000 1.073 39 L CA 1.461 56.206 54.840 -0.157 0.000 0.745 39 L CB -0.856 41.114 42.059 -0.149 0.000 0.900 39 L HN 0.051 nan 8.230 nan 0.000 0.435 40 A N -0.146 122.471 122.820 -0.337 0.000 1.892 40 A HA -0.264 4.056 4.320 0.000 0.000 0.218 40 A C 2.422 179.806 177.584 -0.334 0.000 1.188 40 A CA 2.124 53.798 52.037 -0.605 0.000 0.631 40 A CB -0.665 17.619 19.000 -1.194 0.000 0.822 40 A HN 0.528 nan 8.150 nan 0.000 0.447 41 R N -1.236 119.096 120.500 -0.279 0.000 2.083 41 R HA -0.110 4.230 4.340 0.000 0.000 0.237 41 R C 2.320 178.549 176.300 -0.118 0.000 1.137 41 R CA 1.933 57.925 56.100 -0.180 0.000 0.951 41 R CB -0.398 29.788 30.300 -0.189 0.000 0.851 41 R HN 0.566 nan 8.270 nan 0.000 0.434 42 M N -0.775 118.736 119.600 -0.148 0.000 2.229 42 M HA -0.191 4.289 4.480 0.000 0.000 0.264 42 M C 2.085 178.399 176.300 0.024 0.000 1.063 42 M CA 1.278 56.510 55.300 -0.114 0.000 1.114 42 M CB -0.281 32.169 32.600 -0.251 0.000 1.387 42 M HN 0.397 nan 8.290 nan 0.000 0.420 43 W N 1.633 122.855 121.300 -0.131 0.000 2.335 43 W HA -0.253 4.407 4.660 0.000 0.000 0.311 43 W C 1.939 178.434 176.519 -0.041 0.000 1.213 43 W CA 1.671 58.983 57.345 -0.056 0.000 1.274 43 W CB -0.284 29.160 29.460 -0.027 0.000 1.148 43 W HN 0.306 nan 8.180 nan 0.000 0.498 44 Q N -0.158 119.670 119.800 0.046 0.000 2.079 44 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 44 Q C 1.695 177.642 176.000 -0.089 0.000 0.974 44 Q CA 1.650 57.425 55.803 -0.046 0.000 0.840 44 Q CB -0.441 28.301 28.738 0.006 0.000 0.898 44 Q HN 0.213 nan 8.270 nan 0.000 0.430 45 D N 0.808 121.167 120.400 -0.068 0.000 2.178 45 D HA -0.158 4.482 4.640 0.000 0.000 0.201 45 D C 1.205 177.460 176.300 -0.075 0.000 0.980 45 D CA 1.203 55.165 54.000 -0.063 0.000 0.842 45 D CB -0.226 40.543 40.800 -0.051 0.000 0.948 45 D HN 0.258 nan 8.370 nan 0.000 0.472 46 D N -0.912 119.426 120.400 -0.102 0.000 2.312 46 D HA 0.008 4.648 4.640 0.000 0.000 0.211 46 D C 1.192 177.385 176.300 -0.179 0.000 0.964 46 D CA 1.287 55.214 54.000 -0.121 0.000 0.877 46 D CB 0.097 40.815 40.800 -0.136 0.000 0.924 46 D HN 0.246 nan 8.370 nan 0.000 0.515 47 G N -0.358 108.314 108.800 -0.213 0.000 2.138 47 G HA2 -0.190 3.770 3.960 0.000 0.000 0.193 47 G HA3 -0.190 3.770 3.960 0.000 0.000 0.193 47 G C -0.045 174.680 174.900 -0.293 0.000 0.998 47 G CA -0.154 44.826 45.100 -0.201 0.000 0.668 47 G HN 0.252 nan 8.290 nan 0.000 0.516 48 Q N -0.115 119.385 119.800 -0.500 0.000 2.195 48 Q HA 0.648 4.988 4.340 0.000 0.000 0.250 48 Q C 0.616 176.362 176.000 -0.423 0.000 0.988 48 Q CA -0.631 54.765 55.803 -0.678 0.000 0.911 48 Q CB 1.120 28.840 28.738 -1.697 0.000 1.258 48 Q HN 0.763 nan 8.270 nan 0.000 0.475 49 R N -0.288 120.102 120.500 -0.184 0.000 2.460 49 R HA 0.675 5.015 4.340 0.000 0.000 0.303 49 R C -1.181 175.199 176.300 0.133 0.000 0.968 49 R CA -0.532 55.519 56.100 -0.082 0.000 0.889 49 R CB 0.911 31.084 30.300 -0.212 0.000 1.123 49 R HN 0.428 nan 8.270 nan 0.000 0.455 50 F N 3.131 123.020 119.950 -0.102 0.000 2.477 50 F HA 0.386 4.913 4.527 0.001 0.000 0.335 50 F C -1.369 174.281 175.800 -0.251 0.000 1.130 50 F CA -1.105 56.885 58.000 -0.018 0.000 0.948 50 F CB 1.288 40.378 39.000 0.151 0.000 1.154 50 F HN 0.495 nan 8.300 nan 0.000 0.439 51 Y N 3.916 123.914 120.300 -0.503 0.000 2.454 51 Y HA 0.323 4.873 4.550 0.001 0.000 0.345 51 Y C 0.564 176.378 175.900 -0.142 0.000 0.970 51 Y CA -0.438 57.413 58.100 -0.416 0.000 1.204 51 Y CB 1.006 39.269 38.460 -0.329 0.000 1.122 51 Y HN 0.411 nan 8.280 nan 0.000 0.514 52 S N 4.274 120.168 115.700 0.324 0.000 2.528 52 S HA 0.384 4.854 4.470 0.000 0.000 0.277 52 S C -0.458 174.356 174.600 0.356 0.000 1.297 52 S CA -0.384 58.086 58.200 0.450 0.000 1.052 52 S CB 0.155 63.644 63.200 0.481 0.000 0.917 52 S HN 0.373 nan 8.310 nan 0.000 0.492 53 F N 1.510 121.602 119.950 0.237 0.000 2.611 53 F HA 0.538 5.065 4.527 0.000 0.000 0.374 53 F C 1.658 177.562 175.800 0.173 0.000 1.110 53 F CA -1.025 57.102 58.000 0.212 0.000 1.090 53 F CB 0.664 39.786 39.000 0.202 0.000 1.388 53 F HN 0.302 nan 8.300 nan 0.000 0.501 54 R N -0.360 120.362 120.500 0.370 0.000 2.312 54 R HA 0.125 4.465 4.340 0.000 0.000 0.205 54 R C -0.373 176.104 176.300 0.295 0.000 0.904 54 R CA 0.410 56.657 56.100 0.245 0.000 1.052 54 R CB -0.410 29.976 30.300 0.144 0.000 1.014 54 R HN 0.496 nan 8.270 nan 0.000 0.503 55 H N -0.362 118.848 119.070 0.233 0.000 3.085 55 H HA 0.160 4.716 4.556 0.000 0.000 0.356 55 H C -0.288 175.051 175.328 0.018 0.000 1.178 55 H CA -0.231 55.884 56.048 0.112 0.000 1.214 55 H CB 1.709 31.543 29.762 0.119 0.000 1.881 55 H HN -0.220 nan 8.280 nan 0.000 0.538 56 E N 1.989 122.192 120.200 0.005 0.000 2.208 56 E HA -0.139 4.211 4.350 0.000 0.000 0.193 56 E C 1.874 178.383 176.600 -0.153 0.000 0.988 56 E CA 1.023 57.389 56.400 -0.056 0.000 0.828 56 E CB 0.256 29.895 29.700 -0.101 0.000 0.763 56 E HN 0.597 nan 8.360 nan 0.000 0.478 57 Q N 0.031 119.777 119.800 -0.090 0.000 2.096 57 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 57 Q C 1.481 177.031 176.000 -0.749 0.000 0.982 57 Q CA 1.477 56.947 55.803 -0.554 0.000 0.850 57 Q CB 0.038 28.327 28.738 -0.748 0.000 0.901 57 Q HN 0.470 nan 8.270 nan 0.000 0.422 58 H N -0.892 118.051 119.070 -0.211 0.000 2.448 58 H HA 0.117 4.673 4.556 0.000 0.000 0.292 58 H C 1.967 176.949 175.328 -0.576 0.000 1.035 58 H CA 0.999 56.955 56.048 -0.153 0.000 1.349 58 H CB -0.270 29.550 29.762 0.098 0.000 1.425 58 H HN 0.425 nan 8.280 nan 0.000 0.539 59 A N 1.185 123.490 122.820 -0.857 0.000 1.940 59 A HA -0.121 4.199 4.320 0.000 0.000 0.219 59 A C 2.780 180.021 177.584 -0.573 0.000 1.176 59 A CA 1.703 52.986 52.037 -1.256 0.000 0.631 59 A CB -1.145 17.452 19.000 -0.671 0.000 0.814 59 A HN 0.460 nan 8.150 nan 0.000 0.446 60 G N -1.579 106.982 108.800 -0.397 0.000 2.414 60 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 60 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 60 G C 1.494 176.307 174.900 -0.145 0.000 1.188 60 G CA 1.059 45.999 45.100 -0.268 0.000 0.783 60 G HN 0.626 nan 8.290 nan 0.000 0.537 61 Y N 1.218 121.472 120.300 -0.077 0.000 2.274 61 Y HA -0.055 4.495 4.550 0.000 0.000 0.290 61 Y C 3.196 179.163 175.900 0.112 0.000 1.145 61 Y CA 0.295 58.441 58.100 0.077 0.000 1.203 61 Y CB -0.016 38.429 38.460 -0.024 0.000 0.984 61 Y HN 0.294 nan 8.280 nan 0.000 0.533 62 A N 0.420 123.224 122.820 -0.026 0.000 1.877 62 A HA -0.187 4.134 4.320 0.000 0.000 0.216 62 A C 2.421 179.668 177.584 -0.562 0.000 1.186 62 A CA 1.738 53.563 52.037 -0.353 0.000 0.620 62 A CB -1.126 17.475 19.000 -0.664 0.000 0.822 62 A HN 0.417 nan 8.150 nan 0.000 0.443 63 A N 0.340 122.918 122.820 -0.403 0.000 1.902 63 A HA -0.097 4.224 4.320 0.000 0.000 0.217 63 A C 2.535 180.126 177.584 0.011 0.000 1.181 63 A CA 2.421 54.382 52.037 -0.128 0.000 0.623 63 A CB -1.042 17.986 19.000 0.046 0.000 0.818 63 A HN 1.014 nan 8.150 nan 0.000 0.443 64 S N -0.371 115.397 115.700 0.113 0.000 2.368 64 S HA -0.146 4.324 4.470 0.000 0.000 0.225 64 S C 1.796 176.424 174.600 0.047 0.000 1.030 64 S CA 1.565 59.912 58.200 0.245 0.000 0.999 64 S CB -0.504 63.018 63.200 0.537 0.000 0.844 64 S HN 0.348 nan 8.310 nan 0.000 0.459 65 I N 2.062 122.559 120.570 -0.122 0.000 2.716 65 I HA 0.229 4.399 4.170 0.000 0.000 0.259 65 I C 2.540 178.510 176.117 -0.244 0.000 1.172 65 I CA 0.501 61.532 61.300 -0.449 0.000 1.478 65 I CB -0.654 36.782 38.000 -0.940 0.000 1.104 65 I HN 0.353 nan 8.210 nan 0.000 0.439 66 A N 0.207 122.938 122.820 -0.148 0.000 1.908 66 A HA -0.136 4.184 4.320 0.000 0.000 0.218 66 A C 2.423 180.009 177.584 0.003 0.000 1.181 66 A CA 1.804 53.820 52.037 -0.035 0.000 0.627 66 A CB -1.623 17.424 19.000 0.077 0.000 0.818 66 A HN 0.454 nan 8.150 nan 0.000 0.445 67 G N -1.581 107.236 108.800 0.028 0.000 2.421 67 G HA2 -0.285 3.676 3.960 0.000 0.000 0.216 67 G HA3 -0.285 3.676 3.960 0.000 0.000 0.216 67 G C 1.545 176.516 174.900 0.119 0.000 1.171 67 G CA 1.299 46.455 45.100 0.094 0.000 0.775 67 G HN 0.594 nan 8.290 nan 0.000 0.543 68 Y N 1.458 121.637 120.300 -0.202 0.000 2.081 68 Y HA -0.175 4.375 4.550 0.000 0.000 0.280 68 Y C 2.552 178.411 175.900 -0.068 0.000 1.163 68 Y CA 1.778 59.740 58.100 -0.231 0.000 1.135 68 Y CB -0.307 37.555 38.460 -0.996 0.000 0.970 68 Y HN 0.210 nan 8.280 nan 0.000 0.498 69 I N -0.023 120.373 120.570 -0.289 0.000 2.252 69 I HA -0.229 3.941 4.170 0.000 0.000 0.245 69 I C 2.229 178.186 176.117 -0.268 0.000 1.102 69 I CA 1.753 62.850 61.300 -0.338 0.000 1.385 69 I CB -0.373 37.538 38.000 -0.149 0.000 1.064 69 I HN 0.276 nan 8.210 nan 0.000 0.414 70 E N 0.396 120.504 120.200 -0.152 0.000 2.250 70 E HA 0.039 4.389 4.350 0.000 0.000 0.192 70 E C 1.414 177.928 176.600 -0.144 0.000 0.986 70 E CA 0.642 56.976 56.400 -0.110 0.000 0.849 70 E CB 0.162 29.848 29.700 -0.024 0.000 0.797 70 E HN 0.542 nan 8.360 nan 0.000 0.482 71 G N 2.861 111.579 108.800 -0.136 0.000 2.221 71 G HA2 -0.316 3.644 3.960 0.000 0.000 0.265 71 G HA3 -0.316 3.644 3.960 0.000 0.000 0.265 71 G C -0.016 174.891 174.900 0.011 0.000 1.041 71 G CA 1.121 46.138 45.100 -0.139 0.000 0.807 71 G HN 0.331 nan 8.290 nan 0.000 0.502 72 K N -0.817 119.616 120.400 0.056 0.000 2.469 72 K HA 0.744 5.064 4.320 0.000 0.000 0.254 72 K C -3.138 173.529 176.600 0.111 0.000 0.939 72 K CA -2.451 53.886 56.287 0.082 0.000 0.812 72 K CB 3.115 35.650 32.500 0.057 0.000 1.301 72 K HN -0.031 nan 8.250 nan 0.000 0.433 73 P HA 0.050 nan 4.420 nan 0.000 0.271 73 P C 0.055 177.440 177.300 0.140 0.000 1.216 73 P CA 0.118 63.298 63.100 0.134 0.000 0.771 73 P CB 0.814 32.589 31.700 0.125 0.000 0.864 74 G N 2.122 111.014 108.800 0.152 0.000 2.491 74 G HA2 0.369 4.329 3.960 0.000 0.000 0.242 74 G HA3 0.369 4.329 3.960 0.000 0.000 0.242 74 G C -0.608 174.404 174.900 0.186 0.000 1.266 74 G CA -0.290 44.927 45.100 0.195 0.000 0.844 74 G HN 0.378 nan 8.290 nan 0.000 0.571 75 V N 1.758 121.804 119.914 0.220 0.000 2.409 75 V HA 0.326 4.446 4.120 0.000 0.000 0.291 75 V C -0.014 176.181 176.094 0.168 0.000 1.020 75 V CA -0.982 61.405 62.300 0.146 0.000 0.848 75 V CB 1.260 33.119 31.823 0.060 0.000 0.990 75 V HN 0.923 nan 8.190 nan 0.000 0.430 76 C N 7.208 126.587 119.300 0.132 0.000 2.319 76 C HA 0.793 5.254 4.460 0.000 0.000 0.335 76 C C -0.400 174.657 174.990 0.112 0.000 1.274 76 C CA -0.574 58.507 59.018 0.104 0.000 1.806 76 C CB 0.383 28.156 27.740 0.054 0.000 2.329 76 C HN 0.837 nan 8.230 nan 0.000 0.524 77 L N 7.136 128.437 121.223 0.130 0.000 2.305 77 L HA 0.777 5.117 4.340 0.000 0.000 0.284 77 L C 0.395 177.387 176.870 0.203 0.000 1.013 77 L CA 0.639 55.589 54.840 0.184 0.000 0.819 77 L CB 1.692 43.904 42.059 0.255 0.000 1.227 77 L HN 0.968 nan 8.230 nan 0.000 0.417 78 T N 2.065 116.736 114.554 0.195 0.000 2.864 78 T HA 0.757 5.107 4.350 0.000 0.000 0.289 78 T C 0.039 174.853 174.700 0.190 0.000 1.082 78 T CA -0.133 62.074 62.100 0.179 0.000 1.009 78 T CB 1.126 70.082 68.868 0.147 0.000 1.234 78 T HN 0.676 nan 8.240 nan 0.000 0.526 79 V N 0.037 120.051 119.914 0.167 0.000 3.561 79 V HA 0.751 4.871 4.120 0.000 0.000 0.290 79 V C 0.834 177.042 176.094 0.190 0.000 1.052 79 V CA -0.335 62.068 62.300 0.172 0.000 0.973 79 V CB 0.340 32.255 31.823 0.154 0.000 1.243 79 V HN 1.288 nan 8.190 nan 0.000 0.432 80 S N 0.187 115.991 115.700 0.174 0.000 2.634 80 S HA 0.514 4.984 4.470 0.000 0.000 0.254 80 S C 1.549 176.218 174.600 0.116 0.000 1.299 80 S CA 0.088 58.371 58.200 0.138 0.000 0.974 80 S CB -0.119 63.155 63.200 0.123 0.000 1.001 80 S HN 2.233 nan 8.310 nan 0.000 0.584 81 A N 2.077 124.946 122.820 0.082 0.000 2.268 81 A HA -0.285 4.035 4.320 0.000 0.000 0.292 81 A C 0.140 177.792 177.584 0.113 0.000 4.069 81 A CA 2.663 54.758 52.037 0.097 0.000 1.021 81 A CB -3.026 15.970 19.000 -0.007 0.000 0.480 81 A HN 0.799 nan 8.150 nan 0.000 0.425 82 P HA -0.077 nan 4.420 nan 0.000 0.216 82 P C 1.751 179.029 177.300 -0.037 0.000 1.153 82 P CA 2.125 65.211 63.100 -0.023 0.000 0.848 82 P CB -0.748 30.919 31.700 -0.054 0.000 0.787 83 G N 0.031 108.833 108.800 0.003 0.000 2.453 83 G HA2 -0.301 3.660 3.960 0.000 0.000 0.215 83 G HA3 -0.301 3.660 3.960 0.000 0.000 0.215 83 G C 1.437 176.349 174.900 0.021 0.000 1.201 83 G CA 0.768 45.869 45.100 0.002 0.000 0.784 83 G HN 0.208 nan 8.290 nan 0.000 0.545 84 F N 1.411 121.345 119.950 -0.025 0.000 2.063 84 F HA -0.143 4.384 4.527 0.000 0.000 0.298 84 F C 2.429 178.170 175.800 -0.099 0.000 1.109 84 F CA 1.633 59.608 58.000 -0.042 0.000 1.212 84 F CB -0.536 38.444 39.000 -0.033 0.000 0.973 84 F HN 0.073 nan 8.300 nan 0.000 0.480 85 L N 0.316 121.294 121.223 -0.408 0.000 2.013 85 L HA -0.331 4.009 4.340 0.000 0.000 0.212 85 L C 2.404 179.019 176.870 -0.426 0.000 1.073 85 L CA 1.782 56.315 54.840 -0.511 0.000 0.753 85 L CB -0.913 41.035 42.059 -0.183 0.000 0.890 85 L HN 0.265 nan 8.230 nan 0.000 0.432 86 N N 0.265 118.803 118.700 -0.269 0.000 2.069 86 N HA -0.160 4.580 4.740 0.000 0.000 0.191 86 N C 1.756 177.107 175.510 -0.265 0.000 1.031 86 N CA 1.693 54.627 53.050 -0.193 0.000 0.852 86 N CB -0.788 37.584 38.487 -0.191 0.000 1.018 86 N HN 0.380 nan 8.380 nan 0.000 0.423 87 G N 0.440 109.072 108.800 -0.279 0.000 2.422 87 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 87 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 87 G C 1.652 176.355 174.900 -0.327 0.000 1.146 87 G CA 0.566 45.507 45.100 -0.264 0.000 0.769 87 G HN 0.266 nan 8.290 nan 0.000 0.547 88 V N 1.766 121.361 119.914 -0.531 0.000 2.626 88 V HA -0.145 3.975 4.120 0.000 0.000 0.252 88 V C 3.321 179.180 176.094 -0.391 0.000 1.067 88 V CA 2.701 64.681 62.300 -0.533 0.000 1.081 88 V CB -0.566 30.690 31.823 -0.945 0.000 0.686 88 V HN 0.654 nan 8.190 nan 0.000 0.468 89 T N -2.956 111.369 114.554 -0.381 0.000 2.833 89 T HA -0.168 4.182 4.350 0.000 0.000 0.269 89 T C 1.895 176.521 174.700 -0.124 0.000 1.054 89 T CA 1.924 63.869 62.100 -0.259 0.000 1.135 89 T CB -0.459 68.270 68.868 -0.231 0.000 0.869 89 T HN 0.480 nan 8.240 nan 0.000 0.466 90 S N 1.336 116.885 115.700 -0.251 0.000 2.395 90 S HA 0.149 4.619 4.470 0.000 0.000 0.225 90 S C 1.796 176.445 174.600 0.081 0.000 1.027 90 S CA 0.616 58.702 58.200 -0.190 0.000 0.965 90 S CB -0.545 62.358 63.200 -0.495 0.000 0.812 90 S HN 0.325 nan 8.310 nan 0.000 0.482 91 L N 2.326 123.548 121.223 -0.002 0.000 2.043 91 L HA -0.127 4.213 4.340 0.000 0.000 0.212 91 L C 2.428 179.336 176.870 0.065 0.000 1.075 91 L CA 1.868 56.739 54.840 0.052 0.000 0.752 91 L CB -0.987 41.096 42.059 0.039 0.000 0.891 91 L HN 0.282 nan 8.230 nan 0.000 0.432 92 A N -1.256 121.609 122.820 0.075 0.000 1.908 92 A HA -0.345 3.975 4.320 0.000 0.000 0.218 92 A C 2.264 179.801 177.584 -0.078 0.000 1.181 92 A CA 2.056 54.170 52.037 0.127 0.000 0.627 92 A CB -1.112 18.054 19.000 0.277 0.000 0.818 92 A HN 0.781 nan 8.150 nan 0.000 0.445 93 H N -0.378 118.682 119.070 -0.016 0.000 2.357 93 H HA 0.119 4.675 4.556 0.000 0.000 0.301 93 H C 2.095 177.291 175.328 -0.220 0.000 1.082 93 H CA 1.922 57.900 56.048 -0.116 0.000 1.342 93 H CB -0.326 29.610 29.762 0.291 0.000 1.389 93 H HN 0.362 nan 8.280 nan 0.000 0.511 94 A N -0.005 122.699 122.820 -0.193 0.000 1.865 94 A HA -0.220 4.100 4.320 0.000 0.000 0.217 94 A C 2.510 179.886 177.584 -0.345 0.000 1.191 94 A CA 2.368 54.279 52.037 -0.211 0.000 0.623 94 A CB -1.278 17.779 19.000 0.094 0.000 0.826 94 A HN 0.610 nan 8.150 nan 0.000 0.444 95 T N -0.171 114.238 114.554 -0.241 0.000 2.746 95 T HA -0.117 4.233 4.350 0.000 0.000 0.267 95 T C 1.947 176.424 174.700 -0.371 0.000 1.039 95 T CA 1.908 63.870 62.100 -0.230 0.000 1.142 95 T CB -0.594 68.199 68.868 -0.125 0.000 0.866 95 T HN 0.583 nan 8.240 nan 0.000 0.444 96 T N 2.186 116.402 114.554 -0.563 0.000 2.833 96 T HA -0.043 4.307 4.350 0.000 0.000 0.269 96 T C 1.733 176.044 174.700 -0.647 0.000 1.054 96 T CA 0.798 62.476 62.100 -0.702 0.000 1.135 96 T CB -0.156 67.932 68.868 -1.300 0.000 0.869 96 T HN 0.382 nan 8.240 nan 0.000 0.466 97 N N -0.108 118.096 118.700 -0.825 0.000 2.280 97 N HA 0.080 4.820 4.740 0.000 0.000 0.192 97 N C 0.051 175.019 175.510 -0.904 0.000 1.109 97 N CA 0.202 52.632 53.050 -1.033 0.000 0.855 97 N CB 0.103 37.506 38.487 -1.807 0.000 0.974 97 N HN 0.308 nan 8.380 nan 0.000 0.482 98 C N 0.702 119.660 119.300 -0.570 0.000 4.529 98 C HA -0.168 4.292 4.460 0.000 0.000 0.296 98 C C 0.123 175.024 174.990 -0.149 0.000 1.353 98 C CA -0.423 58.408 59.018 -0.311 0.000 2.011 98 C CB -3.309 24.281 27.740 -0.250 0.000 1.235 98 C HN 0.290 nan 8.230 nan 0.000 0.784 99 F N 2.192 122.017 119.950 -0.209 0.000 2.415 99 F HA 0.435 4.962 4.527 0.000 0.000 0.348 99 F C -1.424 174.340 175.800 -0.059 0.000 1.119 99 F CA -2.561 55.364 58.000 -0.126 0.000 1.069 99 F CB 1.366 40.329 39.000 -0.062 0.000 1.124 99 F HN -0.014 nan 8.300 nan 0.000 0.472 100 P HA 0.085 nan 4.420 nan 0.000 0.271 100 P C -0.812 176.584 177.300 0.161 0.000 1.226 100 P CA 0.034 63.225 63.100 0.152 0.000 0.765 100 P CB 1.441 33.252 31.700 0.184 0.000 0.835 101 M N 4.139 123.823 119.600 0.141 0.000 2.414 101 M HA 0.452 4.933 4.480 0.000 0.000 0.287 101 M C -2.023 174.360 176.300 0.139 0.000 1.181 101 M CA -0.827 54.558 55.300 0.143 0.000 0.933 101 M CB 2.087 34.778 32.600 0.150 0.000 1.732 101 M HN 0.115 nan 8.290 nan 0.000 0.486 102 I N 4.468 125.121 120.570 0.139 0.000 2.418 102 I HA 0.360 4.530 4.170 0.000 0.000 0.287 102 I C -1.292 174.920 176.117 0.158 0.000 1.008 102 I CA -0.873 60.514 61.300 0.145 0.000 1.104 102 I CB 1.996 40.066 38.000 0.117 0.000 1.264 102 I HN 0.529 nan 8.210 nan 0.000 0.438 103 L N 8.328 129.683 121.223 0.220 0.000 2.255 103 L HA 0.499 4.839 4.340 0.000 0.000 0.289 103 L C -0.959 176.090 176.870 0.299 0.000 1.046 103 L CA -0.047 54.959 54.840 0.277 0.000 0.816 103 L CB 0.577 42.849 42.059 0.355 0.000 1.197 103 L HN 0.435 nan 8.230 nan 0.000 0.427 104 L N 4.948 126.292 121.223 0.202 0.000 2.264 104 L HA 0.540 4.881 4.340 0.000 0.000 0.289 104 L C -0.017 176.998 176.870 0.242 0.000 1.044 104 L CA -0.199 54.729 54.840 0.146 0.000 0.807 104 L CB 1.169 43.282 42.059 0.089 0.000 1.192 104 L HN 0.638 nan 8.230 nan 0.000 0.425 105 S N 1.286 117.153 115.700 0.277 0.000 2.557 105 S HA 0.530 5.000 4.470 0.000 0.000 0.291 105 S C 0.233 174.972 174.600 0.232 0.000 1.116 105 S CA -0.707 57.692 58.200 0.331 0.000 0.992 105 S CB 1.955 65.481 63.200 0.544 0.000 1.028 105 S HN 0.770 nan 8.310 nan 0.000 0.484 106 G N 2.019 110.963 108.800 0.240 0.000 2.491 106 G HA2 0.442 4.402 3.960 0.000 0.000 0.238 106 G HA3 0.442 4.402 3.960 0.000 0.000 0.238 106 G C -0.005 174.997 174.900 0.170 0.000 1.277 106 G CA -0.153 45.096 45.100 0.248 0.000 0.851 106 G HN 0.815 nan 8.290 nan 0.000 0.573 107 S N 0.342 116.116 115.700 0.123 0.000 2.627 107 S HA 0.778 5.248 4.470 0.000 0.000 0.283 107 S C 0.151 174.800 174.600 0.081 0.000 1.127 107 S CA -0.662 57.582 58.200 0.073 0.000 0.863 107 S CB 1.886 65.093 63.200 0.011 0.000 1.121 107 S HN 0.611 nan 8.310 nan 0.000 0.479 108 S N 0.370 116.115 115.700 0.075 0.000 2.481 108 S HA 0.348 4.818 4.470 0.000 0.000 0.267 108 S C 0.010 174.638 174.600 0.048 0.000 1.174 108 S CA -0.713 57.542 58.200 0.092 0.000 1.027 108 S CB -0.153 63.115 63.200 0.115 0.000 1.117 108 S HN 0.871 nan 8.310 nan 0.000 0.495 109 E N 0.332 120.560 120.200 0.047 0.000 2.223 109 E HA 0.174 4.524 4.350 0.000 0.000 0.282 109 E C 0.899 177.507 176.600 0.013 0.000 1.046 109 E CA -0.335 56.080 56.400 0.025 0.000 0.857 109 E CB 0.597 30.315 29.700 0.029 0.000 1.055 109 E HN 0.438 nan 8.360 nan 0.000 0.409 110 R N 3.698 124.198 120.500 -0.001 0.000 2.094 110 R HA -0.251 4.089 4.340 0.000 0.000 0.239 110 R C 1.302 177.602 176.300 -0.000 0.000 1.137 110 R CA 2.443 58.539 56.100 -0.005 0.000 0.943 110 R CB -0.096 30.195 30.300 -0.014 0.000 0.850 110 R HN 0.633 nan 8.270 nan 0.000 0.433 111 E N -0.070 120.131 120.200 0.001 0.000 2.049 111 E HA -0.199 4.151 4.350 0.000 0.000 0.198 111 E C 1.926 178.531 176.600 0.008 0.000 1.007 111 E CA 2.132 58.534 56.400 0.004 0.000 0.809 111 E CB -0.231 29.471 29.700 0.004 0.000 0.749 111 E HN 0.472 nan 8.360 nan 0.000 0.450 112 I N -0.504 120.074 120.570 0.013 0.000 2.333 112 I HA -0.174 3.996 4.170 0.000 0.000 0.246 112 I C 2.119 178.245 176.117 0.015 0.000 1.106 112 I CA 0.444 61.755 61.300 0.017 0.000 1.411 112 I CB -0.211 37.805 38.000 0.027 0.000 1.082 112 I HN -0.024 nan 8.210 nan 0.000 0.420 113 V N 1.060 120.982 119.914 0.014 0.000 2.295 113 V HA -0.289 3.831 4.120 0.000 0.000 0.246 113 V C 2.019 178.115 176.094 0.004 0.000 1.049 113 V CA 2.037 64.342 62.300 0.009 0.000 1.024 113 V CB -0.663 31.164 31.823 0.006 0.000 0.648 113 V HN 0.380 nan 8.190 nan 0.000 0.447 114 D N -0.114 120.288 120.400 0.003 0.000 2.218 114 D HA -0.081 4.559 4.640 0.000 0.000 0.204 114 D C 1.754 178.055 176.300 0.003 0.000 0.976 114 D CA 1.065 55.066 54.000 0.001 0.000 0.853 114 D CB -0.103 40.697 40.800 -0.000 0.000 0.939 114 D HN 0.349 nan 8.370 nan 0.000 0.481 115 L N 0.018 121.244 121.223 0.004 0.000 2.611 115 L HA 0.098 4.439 4.340 0.000 0.000 0.229 115 L C 0.076 176.949 176.870 0.006 0.000 1.137 115 L CA 0.074 54.917 54.840 0.005 0.000 0.901 115 L CB -0.127 41.936 42.059 0.006 0.000 1.098 115 L HN -0.064 nan 8.230 nan 0.000 0.456 116 Q N 0.150 119.954 119.800 0.006 0.000 2.435 116 Q HA -0.301 4.040 4.340 0.000 0.000 0.312 116 Q C 0.846 176.851 176.000 0.008 0.000 1.333 116 Q CA 0.431 56.238 55.803 0.006 0.000 0.883 116 Q CB -1.147 27.594 28.738 0.004 0.000 1.170 116 Q HN 0.606 nan 8.270 nan 0.000 0.443 117 Q N -0.768 119.038 119.800 0.011 0.000 2.424 117 Q HA 0.121 4.462 4.340 0.000 0.000 0.204 117 Q C 1.089 177.099 176.000 0.016 0.000 0.933 117 Q CA 0.649 56.460 55.803 0.013 0.000 0.929 117 Q CB 0.723 29.470 28.738 0.015 0.000 1.037 117 Q HN 0.649 nan 8.270 nan 0.000 0.511 118 G N 2.219 111.030 108.800 0.017 0.000 2.455 118 G HA2 -0.157 3.803 3.960 0.000 0.000 0.169 118 G HA3 -0.157 3.803 3.960 0.000 0.000 0.169 118 G C -0.629 174.291 174.900 0.032 0.000 1.074 118 G CA -0.229 44.881 45.100 0.018 0.000 0.796 118 G HN 0.202 nan 8.290 nan 0.000 0.489 119 D N -0.727 119.695 120.400 0.038 0.000 2.361 119 D HA 0.262 4.902 4.640 0.000 0.000 0.239 119 D C 0.816 177.170 176.300 0.090 0.000 1.200 119 D CA -0.220 53.823 54.000 0.071 0.000 0.915 119 D CB 0.288 41.128 40.800 0.067 0.000 1.170 119 D HN 0.288 nan 8.370 nan 0.000 0.444 120 Y N 1.790 122.102 120.300 0.020 0.000 2.802 120 Y HA -0.048 4.503 4.550 0.001 0.000 0.333 120 Y C 0.641 176.557 175.900 0.027 0.000 1.244 120 Y CA 0.524 58.638 58.100 0.024 0.000 1.558 120 Y CB -0.193 38.284 38.460 0.027 0.000 1.233 120 Y HN 0.513 nan 8.280 nan 0.000 0.547 121 E N 3.203 123.097 120.200 -0.510 0.000 2.197 121 E HA -0.369 3.981 4.350 0.000 0.000 0.184 121 E C -0.405 176.127 176.600 -0.112 0.000 1.439 121 E CA 0.861 57.044 56.400 -0.362 0.000 0.688 121 E CB -0.776 28.642 29.700 -0.471 0.000 1.090 121 E HN 0.736 nan 8.360 nan 0.000 0.341 122 E N 1.164 121.324 120.200 -0.067 0.000 2.290 122 E HA 0.388 4.738 4.350 0.000 0.000 0.277 122 E C -0.203 176.387 176.600 -0.017 0.000 1.035 122 E CA 0.070 56.459 56.400 -0.019 0.000 0.873 122 E CB 0.690 30.386 29.700 -0.006 0.000 1.029 122 E HN 0.322 nan 8.360 nan 0.000 0.419 123 M N 4.087 123.677 119.600 -0.016 0.000 2.449 123 M HA 0.128 4.608 4.480 0.000 0.000 0.291 123 M C -2.038 174.236 176.300 -0.044 0.000 1.148 123 M CA -0.703 54.586 55.300 -0.019 0.000 0.925 123 M CB 1.992 34.589 32.600 -0.005 0.000 1.767 123 M HN 0.370 nan 8.290 nan 0.000 0.503 124 D N 3.283 123.661 120.400 -0.035 0.000 2.453 124 D HA 0.192 4.832 4.640 0.000 0.000 0.223 124 D C 0.318 176.560 176.300 -0.097 0.000 1.183 124 D CA 0.318 54.289 54.000 -0.048 0.000 0.933 124 D CB 0.906 41.695 40.800 -0.018 0.000 1.038 124 D HN 0.723 nan 8.370 nan 0.000 0.513 125 Q N 2.421 122.083 119.800 -0.231 0.000 2.172 125 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 125 Q C 1.996 177.800 176.000 -0.328 0.000 0.964 125 Q CA 0.833 56.247 55.803 -0.648 0.000 0.855 125 Q CB 0.270 28.297 28.738 -1.184 0.000 0.918 125 Q HN 0.555 nan 8.270 nan 0.000 0.444 126 M N 0.971 120.588 119.600 0.028 0.000 2.086 126 M HA -0.221 4.259 4.480 0.000 0.000 0.261 126 M C 1.999 178.352 176.300 0.089 0.000 1.067 126 M CA 1.529 56.944 55.300 0.191 0.000 1.116 126 M CB -0.160 32.502 32.600 0.104 0.000 1.348 126 M HN 0.251 nan 8.290 nan 0.000 0.407 127 N N -0.263 118.454 118.700 0.029 0.000 2.171 127 N HA -0.127 4.613 4.740 0.000 0.000 0.184 127 N C 1.469 176.997 175.510 0.029 0.000 1.021 127 N CA 1.525 54.587 53.050 0.019 0.000 0.854 127 N CB -0.015 38.477 38.487 0.008 0.000 0.994 127 N HN 0.269 nan 8.380 nan 0.000 0.426 128 V N 1.641 121.584 119.914 0.050 0.000 2.594 128 V HA -0.142 3.978 4.120 0.000 0.000 0.253 128 V C 2.460 178.667 176.094 0.188 0.000 1.069 128 V CA 1.685 64.059 62.300 0.123 0.000 1.082 128 V CB -0.786 31.157 31.823 0.200 0.000 0.680 128 V HN 0.447 nan 8.190 nan 0.000 0.469 129 A N -0.509 122.423 122.820 0.187 0.000 2.119 129 A HA -0.075 4.246 4.320 0.000 0.000 0.216 129 A C 2.278 179.899 177.584 0.061 0.000 1.152 129 A CA 0.553 52.710 52.037 0.202 0.000 0.708 129 A CB -0.321 18.729 19.000 0.083 0.000 0.805 129 A HN 0.403 nan 8.150 nan 0.000 0.460 130 R N 0.072 120.564 120.500 -0.013 0.000 2.096 130 R HA -0.154 4.186 4.340 0.000 0.000 0.240 130 R C -0.694 175.520 176.300 -0.143 0.000 1.139 130 R CA 1.942 58.004 56.100 -0.064 0.000 0.952 130 R CB -2.110 28.153 30.300 -0.061 0.000 0.854 130 R HN 0.422 nan 8.270 nan 0.000 0.436 131 P HA -0.047 nan 4.420 nan 0.000 0.226 131 P C 0.497 177.616 177.300 -0.302 0.000 1.153 131 P CA 1.169 64.053 63.100 -0.360 0.000 0.777 131 P CB -0.062 31.329 31.700 -0.515 0.000 0.794 132 H N -1.796 117.291 119.070 0.029 0.000 2.549 132 H HA 0.269 4.825 4.556 0.000 0.000 0.279 132 H C 0.702 176.034 175.328 0.006 0.000 1.018 132 H CA -0.134 55.932 56.048 0.030 0.000 1.175 132 H CB -0.264 29.513 29.762 0.025 0.000 1.485 132 H HN 0.252 nan 8.280 nan 0.000 0.543 133 C N -1.573 117.765 119.300 0.063 0.000 3.288 133 C HA 0.387 4.848 4.460 0.000 0.000 0.318 133 C C 1.489 176.475 174.990 -0.008 0.000 1.356 133 C CA -1.125 57.919 59.018 0.043 0.000 1.359 133 C CB 2.598 30.394 27.740 0.092 0.000 1.688 133 C HN 0.085 nan 8.230 nan 0.000 0.467 134 K N 0.840 121.233 120.400 -0.011 0.000 2.097 134 K HA 0.258 4.579 4.320 0.000 0.000 0.206 134 K C 0.793 177.349 176.600 -0.072 0.000 1.049 134 K CA 1.990 58.260 56.287 -0.028 0.000 0.933 134 K CB -0.022 32.477 32.500 -0.000 0.000 0.717 134 K HN 0.966 nan 8.250 nan 0.000 0.442 135 A N 0.186 122.931 122.820 -0.125 0.000 2.589 135 A HA 0.438 4.758 4.320 0.000 0.000 0.296 135 A C -1.372 175.959 177.584 -0.422 0.000 1.062 135 A CA -0.620 51.204 52.037 -0.355 0.000 0.686 135 A CB 2.084 20.766 19.000 -0.530 0.000 1.282 135 A HN -0.068 nan 8.150 nan 0.000 0.404 136 S N 1.133 116.521 115.700 -0.519 0.000 2.707 136 S HA 0.765 5.235 4.470 0.000 0.000 0.312 136 S C -1.185 173.198 174.600 -0.361 0.000 1.116 136 S CA -0.343 57.721 58.200 -0.228 0.000 1.078 136 S CB -0.217 62.997 63.200 0.023 0.000 0.997 136 S HN 0.469 nan 8.310 nan 0.000 0.477 137 F N 2.661 122.604 119.950 -0.012 0.000 2.557 137 F HA 0.675 5.202 4.527 0.000 0.000 0.336 137 F C 0.635 176.354 175.800 -0.135 0.000 1.058 137 F CA -1.179 56.785 58.000 -0.059 0.000 0.988 137 F CB 1.467 40.431 39.000 -0.061 0.000 1.275 137 F HN 0.357 nan 8.300 nan 0.000 0.488 138 R N 1.443 122.013 120.500 0.116 0.000 2.574 138 R HA 0.611 4.951 4.340 0.000 0.000 0.288 138 R C -1.891 174.391 176.300 -0.030 0.000 1.004 138 R CA -0.609 55.480 56.100 -0.018 0.000 0.895 138 R CB 1.512 31.795 30.300 -0.028 0.000 1.191 138 R HN 0.713 nan 8.270 nan 0.000 0.444 139 I N 4.514 125.032 120.570 -0.088 0.000 2.330 139 I HA 0.204 4.374 4.170 0.000 0.000 0.286 139 I C 0.300 176.338 176.117 -0.131 0.000 1.025 139 I CA -0.390 60.848 61.300 -0.104 0.000 1.197 139 I CB 1.574 39.502 38.000 -0.122 0.000 1.358 139 I HN 0.692 nan 8.210 nan 0.000 0.467 140 N N 2.175 120.815 118.700 -0.101 0.000 2.395 140 N HA -0.006 4.734 4.740 0.000 0.000 0.175 140 N C 0.340 175.782 175.510 -0.114 0.000 1.029 140 N CA 0.374 53.362 53.050 -0.104 0.000 0.897 140 N CB 0.371 38.817 38.487 -0.067 0.000 0.991 140 N HN 0.476 nan 8.380 nan 0.000 0.441 141 S N -0.682 114.960 115.700 -0.098 0.000 2.521 141 S HA 0.343 4.813 4.470 0.000 0.000 0.295 141 S C 0.763 175.316 174.600 -0.078 0.000 1.098 141 S CA -0.774 57.378 58.200 -0.081 0.000 0.999 141 S CB 0.863 64.031 63.200 -0.054 0.000 1.034 141 S HN 0.217 nan 8.310 nan 0.000 0.483 142 I N 4.653 125.180 120.570 -0.072 0.000 2.248 142 I HA -0.229 3.941 4.170 0.000 0.000 0.248 142 I C 2.188 178.292 176.117 -0.022 0.000 1.107 142 I CA 2.051 63.321 61.300 -0.051 0.000 1.373 142 I CB -0.078 37.903 38.000 -0.031 0.000 1.055 142 I HN 0.852 nan 8.210 nan 0.000 0.418 143 K N -0.633 119.756 120.400 -0.018 0.000 2.362 143 K HA -0.110 4.210 4.320 0.000 0.000 0.200 143 K C 0.896 177.497 176.600 0.002 0.000 1.046 143 K CA 1.421 57.706 56.287 -0.002 0.000 0.952 143 K CB -0.177 32.320 32.500 -0.006 0.000 0.753 143 K HN 0.279 nan 8.250 nan 0.000 0.466 144 D N 0.605 120.995 120.400 -0.016 0.000 2.340 144 D HA 0.156 4.797 4.640 0.000 0.000 0.217 144 D C 1.449 177.738 176.300 -0.018 0.000 1.081 144 D CA 0.082 54.072 54.000 -0.017 0.000 0.842 144 D CB 0.173 40.950 40.800 -0.039 0.000 0.934 144 D HN 0.243 nan 8.370 nan 0.000 0.511 145 I N 1.433 121.995 120.570 -0.014 0.000 2.202 145 I HA -0.156 4.014 4.170 0.000 0.000 0.242 145 I C -0.600 175.516 176.117 -0.001 0.000 1.091 145 I CA 1.055 62.343 61.300 -0.020 0.000 1.368 145 I CB -1.228 36.764 38.000 -0.012 0.000 1.058 145 I HN -0.046 nan 8.210 nan 0.000 0.410 146 P HA -0.199 nan 4.420 nan 0.000 0.215 146 P C 1.863 179.229 177.300 0.109 0.000 1.157 146 P CA 1.556 64.687 63.100 0.052 0.000 0.874 146 P CB 0.015 31.838 31.700 0.205 0.000 0.790 147 I N -0.978 119.734 120.570 0.236 0.000 2.286 147 I HA -0.093 4.077 4.170 0.000 0.000 0.245 147 I C 2.385 178.500 176.117 -0.004 0.000 1.104 147 I CA 1.912 63.345 61.300 0.222 0.000 1.397 147 I CB -1.839 36.224 38.000 0.106 0.000 1.072 147 I HN 0.020 nan 8.210 nan 0.000 0.417 148 G N 1.456 110.211 108.800 -0.076 0.000 2.440 148 G HA2 -0.219 3.742 3.960 0.000 0.000 0.218 148 G HA3 -0.219 3.742 3.960 0.000 0.000 0.218 148 G C 1.577 176.374 174.900 -0.172 0.000 1.154 148 G CA 0.373 45.363 45.100 -0.183 0.000 0.767 148 G HN 0.200 nan 8.290 nan 0.000 0.552 149 I N 1.701 122.210 120.570 -0.102 0.000 2.353 149 I HA -0.014 4.156 4.170 0.000 0.000 0.248 149 I C 3.212 179.271 176.117 -0.097 0.000 1.119 149 I CA 0.904 62.153 61.300 -0.086 0.000 1.417 149 I CB -1.287 36.671 38.000 -0.070 0.000 1.078 149 I HN 0.251 nan 8.210 nan 0.000 0.421 150 A N 1.041 123.788 122.820 -0.123 0.000 1.908 150 A HA -0.201 4.119 4.320 0.000 0.000 0.218 150 A C 2.475 180.037 177.584 -0.037 0.000 1.181 150 A CA 1.319 53.303 52.037 -0.088 0.000 0.627 150 A CB -0.492 18.515 19.000 0.013 0.000 0.818 150 A HN 0.310 nan 8.150 nan 0.000 0.445 151 R N -0.724 119.708 120.500 -0.112 0.000 2.075 151 R HA -0.047 4.293 4.340 0.000 0.000 0.232 151 R C 2.539 178.803 176.300 -0.059 0.000 1.126 151 R CA 1.169 57.156 56.100 -0.188 0.000 0.963 151 R CB -0.538 29.403 30.300 -0.599 0.000 0.858 151 R HN 0.521 nan 8.270 nan 0.000 0.435 152 A N 0.912 123.702 122.820 -0.051 0.000 1.877 152 A HA -0.126 4.195 4.320 0.000 0.000 0.216 152 A C 2.419 180.078 177.584 0.125 0.000 1.186 152 A CA 1.512 53.640 52.037 0.153 0.000 0.620 152 A CB -0.651 18.418 19.000 0.114 0.000 0.822 152 A HN 0.097 nan 8.150 nan 0.000 0.443 153 V N 0.029 119.979 119.914 0.061 0.000 2.237 153 V HA -0.293 3.827 4.120 0.000 0.000 0.245 153 V C 2.647 178.788 176.094 0.078 0.000 1.046 153 V CA 2.337 64.674 62.300 0.062 0.000 1.007 153 V CB -0.865 30.973 31.823 0.025 0.000 0.638 153 V HN 0.526 nan 8.190 nan 0.000 0.445 154 R N -0.263 120.279 120.500 0.069 0.000 2.091 154 R HA -0.162 4.179 4.340 0.000 0.000 0.238 154 R C 2.348 178.709 176.300 0.102 0.000 1.136 154 R CA 2.006 58.154 56.100 0.080 0.000 0.959 154 R CB -0.710 29.634 30.300 0.073 0.000 0.856 154 R HN 0.548 nan 8.270 nan 0.000 0.437 155 T N 0.536 115.172 114.554 0.137 0.000 2.821 155 T HA -0.058 4.292 4.350 0.000 0.000 0.267 155 T C 1.902 176.672 174.700 0.116 0.000 1.046 155 T CA 1.188 63.378 62.100 0.150 0.000 1.139 155 T CB -0.112 68.901 68.868 0.242 0.000 0.871 155 T HN 0.356 nan 8.240 nan 0.000 0.454 156 A N 1.411 124.303 122.820 0.122 0.000 1.898 156 A HA -0.004 4.316 4.320 0.000 0.000 0.216 156 A C 2.523 180.168 177.584 0.100 0.000 1.181 156 A CA 1.728 53.829 52.037 0.107 0.000 0.620 156 A CB -0.658 18.413 19.000 0.119 0.000 0.819 156 A HN 0.500 nan 8.150 nan 0.000 0.442 157 V N -2.207 117.773 119.914 0.109 0.000 3.565 157 V HA 0.180 4.300 4.120 0.000 0.000 0.260 157 V C 0.981 177.142 176.094 0.112 0.000 1.231 157 V CA 0.607 62.984 62.300 0.128 0.000 1.100 157 V CB -0.867 31.033 31.823 0.128 0.000 0.807 157 V HN 0.532 nan 8.190 nan 0.000 0.454 158 S N 0.168 115.920 115.700 0.088 0.000 2.672 158 S HA 0.734 5.204 4.470 0.000 0.000 0.276 158 S C 0.962 175.598 174.600 0.060 0.000 1.207 158 S CA 0.285 58.529 58.200 0.074 0.000 1.002 158 S CB 0.925 64.165 63.200 0.068 0.000 0.998 158 S HN 1.776 nan 8.310 nan 0.000 0.542 159 G N 1.753 110.584 108.800 0.052 0.000 2.614 159 G HA2 -0.351 3.609 3.960 0.000 0.000 0.303 159 G HA3 -0.351 3.609 3.960 0.000 0.000 0.303 159 G C -0.047 174.871 174.900 0.029 0.000 1.270 159 G CA 0.452 45.574 45.100 0.036 0.000 0.988 159 G HN 1.143 nan 8.290 nan 0.000 0.551 160 R N 1.865 122.369 120.500 0.007 0.000 2.351 160 R HA 0.408 4.748 4.340 0.000 0.000 0.318 160 R C -2.139 174.145 176.300 -0.027 0.000 1.055 160 R CA -0.900 55.188 56.100 -0.021 0.000 0.968 160 R CB 0.393 30.670 30.300 -0.040 0.000 0.974 160 R HN 0.299 nan 8.270 nan 0.000 0.439 161 P HA 0.277 nan 4.420 nan 0.000 0.272 161 P C -0.461 176.802 177.300 -0.062 0.000 1.240 161 P CA -0.187 62.888 63.100 -0.041 0.000 0.791 161 P CB 1.225 32.862 31.700 -0.104 0.000 0.978 162 G N -0.856 107.937 108.800 -0.013 0.000 2.341 162 G HA2 0.499 4.459 3.960 0.000 0.000 0.299 162 G HA3 0.499 4.459 3.960 0.000 0.000 0.299 162 G C -1.015 173.904 174.900 0.032 0.000 1.274 162 G CA -0.222 44.864 45.100 -0.023 0.000 0.853 162 G HN 0.596 nan 8.290 nan 0.000 0.493 163 G N -1.259 107.557 108.800 0.026 0.000 2.415 163 G HA2 0.598 4.558 3.960 0.000 0.000 0.269 163 G HA3 0.598 4.558 3.960 0.000 0.000 0.269 163 G C -0.706 174.247 174.900 0.090 0.000 1.209 163 G CA -0.144 45.000 45.100 0.073 0.000 0.835 163 G HN 1.124 nan 8.290 nan 0.000 0.534 164 V N 2.226 122.219 119.914 0.132 0.000 2.588 164 V HA 0.325 4.445 4.120 0.000 0.000 0.304 164 V C -1.128 175.101 176.094 0.225 0.000 1.042 164 V CA -0.935 61.455 62.300 0.150 0.000 0.877 164 V CB 1.603 33.540 31.823 0.190 0.000 0.996 164 V HN 0.723 nan 8.190 nan 0.000 0.425 165 Y N 4.742 125.093 120.300 0.085 0.000 2.330 165 Y HA 0.731 5.281 4.550 0.000 0.000 0.336 165 Y C -0.573 175.412 175.900 0.141 0.000 1.036 165 Y CA -1.020 57.158 58.100 0.130 0.000 1.125 165 Y CB 1.786 40.342 38.460 0.160 0.000 1.194 165 Y HN 0.373 nan 8.280 nan 0.000 0.469 166 V N 6.528 126.145 119.914 -0.494 0.000 2.407 166 V HA 0.189 4.309 4.120 0.000 0.000 0.291 166 V C -0.967 174.689 176.094 -0.730 0.000 1.018 166 V CA -0.973 61.068 62.300 -0.432 0.000 0.842 166 V CB 1.451 33.214 31.823 -0.100 0.000 0.996 166 V HN 0.802 nan 8.190 nan 0.000 0.426 167 D N 4.572 124.558 120.400 -0.691 0.000 2.280 167 D HA 0.474 5.114 4.640 0.000 0.000 0.243 167 D C -0.473 175.697 176.300 -0.216 0.000 1.129 167 D CA -0.176 53.544 54.000 -0.467 0.000 0.848 167 D CB 0.972 41.609 40.800 -0.271 0.000 1.107 167 D HN 0.471 nan 8.370 nan 0.000 0.471 168 L N 6.713 127.861 121.223 -0.126 0.000 2.371 168 L HA 0.387 4.728 4.340 0.000 0.000 0.262 168 L C -2.038 174.731 176.870 -0.167 0.000 1.054 168 L CA -1.977 52.761 54.840 -0.169 0.000 0.924 168 L CB 1.080 43.123 42.059 -0.028 0.000 1.295 168 L HN 0.317 nan 8.230 nan 0.000 0.441 169 P HA -0.050 nan 4.420 nan 0.000 0.267 169 P C 0.713 177.911 177.300 -0.171 0.000 1.200 169 P CA 0.071 63.092 63.100 -0.131 0.000 0.772 169 P CB 1.273 32.895 31.700 -0.129 0.000 0.855 170 A N 4.290 127.117 122.820 0.012 0.000 1.958 170 A HA -0.229 4.091 4.320 0.000 0.000 0.221 170 A C 1.910 179.501 177.584 0.012 0.000 1.178 170 A CA 1.652 53.763 52.037 0.122 0.000 0.642 170 A CB -0.945 18.128 19.000 0.121 0.000 0.816 170 A HN 0.453 nan 8.150 nan 0.000 0.453 171 K N -0.794 119.559 120.400 -0.078 0.000 2.439 171 K HA 0.004 4.324 4.320 0.000 0.000 0.197 171 K C 1.676 178.156 176.600 -0.199 0.000 1.041 171 K CA 0.555 56.785 56.287 -0.095 0.000 0.970 171 K CB -0.386 32.073 32.500 -0.068 0.000 0.773 171 K HN 0.481 nan 8.250 nan 0.000 0.479 172 L N 0.384 121.370 121.223 -0.394 0.000 2.046 172 L HA -0.100 4.240 4.340 0.000 0.000 0.208 172 L C 1.777 178.342 176.870 -0.508 0.000 1.077 172 L CA 1.683 56.215 54.840 -0.514 0.000 0.747 172 L CB -0.603 40.995 42.059 -0.768 0.000 0.896 172 L HN 0.007 nan 8.230 nan 0.000 0.432 173 F N -0.507 119.223 119.950 -0.367 0.000 2.206 173 F HA 0.057 4.584 4.527 0.000 0.000 0.298 173 F C 2.356 177.831 175.800 -0.540 0.000 1.090 173 F CA 0.863 58.416 58.000 -0.745 0.000 1.323 173 F CB -0.967 37.142 39.000 -1.485 0.000 1.028 173 F HN 0.182 nan 8.300 nan 0.000 0.492 174 G N -0.508 108.227 108.800 -0.110 0.000 2.920 174 G HA2 -0.004 3.956 3.960 0.000 0.000 0.208 174 G HA3 -0.004 3.956 3.960 0.000 0.000 0.208 174 G C 0.448 175.360 174.900 0.019 0.000 1.159 174 G CA -0.233 44.884 45.100 0.029 0.000 0.784 174 G HN 0.240 nan 8.290 nan 0.000 0.535 175 Q N 0.940 120.720 119.800 -0.033 0.000 2.364 175 Q HA 0.376 4.716 4.340 0.000 0.000 0.267 175 Q C 0.257 176.268 176.000 0.020 0.000 0.999 175 Q CA 0.212 56.004 55.803 -0.018 0.000 0.886 175 Q CB 0.845 29.550 28.738 -0.054 0.000 1.243 175 Q HN 0.319 nan 8.270 nan 0.000 0.415 176 T N -0.421 114.149 114.554 0.027 0.000 2.932 176 T HA 0.826 5.176 4.350 0.000 0.000 0.289 176 T C -0.462 174.255 174.700 0.028 0.000 1.039 176 T CA -0.837 61.288 62.100 0.042 0.000 1.024 176 T CB 1.300 70.195 68.868 0.045 0.000 1.090 176 T HN 0.599 nan 8.240 nan 0.000 0.496 177 I N 1.056 121.646 120.570 0.033 0.000 2.842 177 I HA 0.428 4.598 4.170 0.000 0.000 0.297 177 I C -0.269 175.862 176.117 0.024 0.000 1.380 177 I CA -0.767 60.547 61.300 0.024 0.000 1.018 177 I CB 2.305 40.319 38.000 0.024 0.000 1.311 177 I HN 1.060 nan 8.210 nan 0.000 0.439 178 S N 4.501 120.211 115.700 0.017 0.000 2.560 178 S HA 0.106 4.576 4.470 0.000 0.000 0.284 178 S C 1.016 175.625 174.600 0.015 0.000 1.327 178 S CA -0.441 57.767 58.200 0.013 0.000 1.055 178 S CB 1.479 64.685 63.200 0.010 0.000 0.868 178 S HN 0.480 nan 8.310 nan 0.000 0.506 179 V N 3.191 123.111 119.914 0.010 0.000 2.392 179 V HA -0.166 3.954 4.120 0.000 0.000 0.249 179 V C 2.472 178.575 176.094 0.014 0.000 1.059 179 V CA 2.372 64.677 62.300 0.009 0.000 1.051 179 V CB -1.263 30.558 31.823 -0.004 0.000 0.658 179 V HN 0.908 nan 8.190 nan 0.000 0.455 180 E N 0.040 120.247 120.200 0.011 0.000 2.106 180 E HA -0.220 4.130 4.350 0.000 0.000 0.192 180 E C 2.181 178.791 176.600 0.017 0.000 0.984 180 E CA 1.221 57.628 56.400 0.013 0.000 0.806 180 E CB -0.228 29.477 29.700 0.009 0.000 0.750 180 E HN 0.601 nan 8.360 nan 0.000 0.458 181 E N 0.753 120.962 120.200 0.016 0.000 2.152 181 E HA -0.041 4.309 4.350 0.000 0.000 0.192 181 E C 1.819 178.436 176.600 0.027 0.000 0.983 181 E CA 1.185 57.596 56.400 0.018 0.000 0.818 181 E CB -0.272 29.436 29.700 0.014 0.000 0.758 181 E HN 0.212 nan 8.360 nan 0.000 0.467 182 A N 0.661 123.500 122.820 0.032 0.000 1.902 182 A HA -0.211 4.109 4.320 0.000 0.000 0.217 182 A C 2.004 179.618 177.584 0.050 0.000 1.181 182 A CA 1.705 53.768 52.037 0.044 0.000 0.623 182 A CB -0.876 18.153 19.000 0.047 0.000 0.818 182 A HN 0.430 nan 8.150 nan 0.000 0.443 183 N N -0.679 118.045 118.700 0.041 0.000 2.104 183 N HA -0.208 4.532 4.740 0.000 0.000 0.190 183 N C 1.836 177.376 175.510 0.050 0.000 1.024 183 N CA 1.573 54.648 53.050 0.043 0.000 0.853 183 N CB -0.158 38.347 38.487 0.030 0.000 1.008 183 N HN 0.510 nan 8.380 nan 0.000 0.424 184 K N 0.833 121.258 120.400 0.041 0.000 2.097 184 K HA -0.012 4.309 4.320 0.000 0.000 0.205 184 K C 1.747 178.379 176.600 0.053 0.000 1.050 184 K CA 0.791 57.101 56.287 0.037 0.000 0.938 184 K CB 0.139 32.651 32.500 0.021 0.000 0.718 184 K HN 0.145 nan 8.250 nan 0.000 0.442 185 L N 0.502 121.766 121.223 0.068 0.000 2.249 185 L HA 0.072 4.412 4.340 0.000 0.000 0.207 185 L C 0.488 177.478 176.870 0.201 0.000 1.090 185 L CA -0.098 54.801 54.840 0.099 0.000 0.802 185 L CB -0.046 42.059 42.059 0.075 0.000 0.947 185 L HN 0.075 nan 8.230 nan 0.000 0.453 186 L N 1.187 122.505 121.223 0.159 0.000 2.490 186 L HA 0.091 4.431 4.340 0.000 0.000 0.274 186 L C -0.428 176.593 176.870 0.251 0.000 1.201 186 L CA 0.331 55.265 54.840 0.158 0.000 0.869 186 L CB 0.094 42.202 42.059 0.081 0.000 1.123 186 L HN 0.019 nan 8.230 nan 0.000 0.484 187 F N 0.721 120.679 119.950 0.014 0.000 2.713 187 F HA 0.562 5.089 4.527 0.000 0.000 0.311 187 F C -0.989 174.821 175.800 0.015 0.000 1.141 187 F CA -1.387 56.620 58.000 0.012 0.000 0.939 187 F CB 1.543 40.546 39.000 0.004 0.000 1.325 187 F HN 0.179 nan 8.300 nan 0.000 0.453 188 K N 2.877 123.267 120.400 -0.018 0.000 2.293 188 K HA 0.529 4.849 4.320 0.000 0.000 0.267 188 K C -2.717 173.907 176.600 0.040 0.000 1.010 188 K CA -1.853 54.371 56.287 -0.105 0.000 0.875 188 K CB 1.135 33.628 32.500 -0.012 0.000 1.106 188 K HN 0.398 nan 8.250 nan 0.000 0.450 189 P HA -0.101 nan 4.420 nan 0.000 0.261 189 P C -0.603 176.753 177.300 0.093 0.000 1.173 189 P CA 0.141 63.311 63.100 0.116 0.000 0.760 189 P CB 0.284 32.005 31.700 0.035 0.000 0.783 190 I N 3.507 124.145 120.570 0.113 0.000 2.352 190 I HA 0.034 4.205 4.170 0.000 0.000 0.290 190 I C 0.825 176.977 176.117 0.057 0.000 1.036 190 I CA 0.317 61.660 61.300 0.073 0.000 1.336 190 I CB -0.053 37.987 38.000 0.067 0.000 1.407 190 I HN 0.543 nan 8.210 nan 0.000 0.497 191 D N 7.314 127.740 120.400 0.043 0.000 2.746 191 D HA -0.121 4.519 4.640 0.000 0.000 0.241 191 D C -1.505 174.820 176.300 0.043 0.000 1.140 191 D CA 0.163 54.186 54.000 0.037 0.000 0.707 191 D CB -0.089 40.731 40.800 0.034 0.000 1.034 191 D HN 0.399 nan 8.370 nan 0.000 0.423 192 P HA 0.051 nan 4.420 nan 0.000 0.226 192 P C 0.202 177.536 177.300 0.056 0.000 1.153 192 P CA 0.906 64.037 63.100 0.052 0.000 0.777 192 P CB 0.427 32.154 31.700 0.046 0.000 0.794 193 A N 1.274 124.125 122.820 0.051 0.000 3.105 193 A HA 0.505 4.826 4.320 0.000 0.000 0.336 193 A C -2.345 175.267 177.584 0.046 0.000 1.042 193 A CA -1.269 50.803 52.037 0.059 0.000 0.851 193 A CB 0.071 19.111 19.000 0.068 0.000 1.068 193 A HN 0.049 nan 8.150 nan 0.000 0.477 194 P HA 0.432 nan 4.420 nan 0.000 0.274 194 P C 0.158 177.477 177.300 0.032 0.000 1.231 194 P CA -0.085 63.036 63.100 0.034 0.000 0.790 194 P CB 1.122 32.842 31.700 0.033 0.000 0.951 195 A N 2.658 125.492 122.820 0.024 0.000 2.462 195 A HA 0.188 4.508 4.320 0.000 0.000 0.243 195 A C 0.199 177.797 177.584 0.023 0.000 1.076 195 A CA 0.059 52.109 52.037 0.022 0.000 0.773 195 A CB -0.235 18.774 19.000 0.015 0.000 1.010 195 A HN 0.490 nan 8.150 nan 0.000 0.493 196 Q N 1.653 121.467 119.800 0.023 0.000 2.309 196 Q HA 0.468 4.809 4.340 0.000 0.000 0.270 196 Q C -1.160 174.850 176.000 0.018 0.000 1.023 196 Q CA -0.021 55.794 55.803 0.021 0.000 0.758 196 Q CB 1.862 30.614 28.738 0.024 0.000 1.247 196 Q HN 0.713 nan 8.270 nan 0.000 0.455 197 I N 4.539 125.118 120.570 0.015 0.000 2.392 197 I HA 0.378 4.549 4.170 0.000 0.000 0.295 197 I C -1.813 174.311 176.117 0.011 0.000 0.985 197 I CA -1.884 59.423 61.300 0.012 0.000 1.221 197 I CB 1.565 39.571 38.000 0.010 0.000 1.366 197 I HN 0.301 nan 8.210 nan 0.000 0.467 198 P HA 0.327 nan 4.420 nan 0.000 0.279 198 P C -0.703 176.602 177.300 0.008 0.000 1.252 198 P CA -0.479 62.627 63.100 0.010 0.000 0.811 198 P CB 0.924 32.630 31.700 0.011 0.000 1.035 199 A N 1.149 123.973 122.820 0.007 0.000 2.366 199 A HA 0.066 4.386 4.320 0.000 0.000 0.249 199 A C 1.486 179.073 177.584 0.006 0.000 1.084 199 A CA -0.218 51.823 52.037 0.006 0.000 0.794 199 A CB -0.299 18.704 19.000 0.005 0.000 1.034 199 A HN 0.666 nan 8.150 nan 0.000 0.491 200 E N 0.314 120.517 120.200 0.005 0.000 2.070 200 E HA -0.271 4.079 4.350 0.000 0.000 0.197 200 E C 1.227 177.830 176.600 0.005 0.000 1.004 200 E CA 1.877 58.281 56.400 0.005 0.000 0.805 200 E CB -0.090 29.613 29.700 0.004 0.000 0.744 200 E HN 0.896 nan 8.360 nan 0.000 0.451 201 D N 0.086 120.489 120.400 0.004 0.000 2.269 201 D HA -0.074 4.567 4.640 0.000 0.000 0.208 201 D C 1.694 177.997 176.300 0.005 0.000 0.963 201 D CA 1.107 55.110 54.000 0.004 0.000 0.864 201 D CB -0.192 40.610 40.800 0.003 0.000 0.936 201 D HN 0.128 nan 8.370 nan 0.000 0.505 202 A N 0.969 123.792 122.820 0.006 0.000 1.897 202 A HA -0.018 4.302 4.320 0.000 0.000 0.215 202 A C 2.303 179.892 177.584 0.009 0.000 1.181 202 A CA 0.843 52.884 52.037 0.007 0.000 0.620 202 A CB -0.478 18.526 19.000 0.007 0.000 0.821 202 A HN 0.192 nan 8.150 nan 0.000 0.443 203 I N 0.126 120.701 120.570 0.008 0.000 2.226 203 I HA -0.223 3.947 4.170 0.000 0.000 0.245 203 I C 2.909 179.031 176.117 0.008 0.000 1.100 203 I CA 1.499 62.805 61.300 0.009 0.000 1.374 203 I CB -1.521 36.484 38.000 0.009 0.000 1.057 203 I HN 0.363 nan 8.210 nan 0.000 0.413 204 A N 0.469 123.293 122.820 0.007 0.000 1.972 204 A HA -0.217 4.103 4.320 0.000 0.000 0.219 204 A C 2.527 180.114 177.584 0.004 0.000 1.169 204 A CA 1.449 53.490 52.037 0.005 0.000 0.635 204 A CB -0.627 18.375 19.000 0.004 0.000 0.810 204 A HN 0.345 nan 8.150 nan 0.000 0.446 205 R N -0.501 120.002 120.500 0.005 0.000 2.075 205 R HA -0.052 4.288 4.340 0.000 0.000 0.232 205 R C 2.277 178.580 176.300 0.005 0.000 1.126 205 R CA 1.287 57.389 56.100 0.004 0.000 0.963 205 R CB -0.320 29.982 30.300 0.004 0.000 0.858 205 R HN 0.445 nan 8.270 nan 0.000 0.435 206 A N 0.634 123.460 122.820 0.009 0.000 1.897 206 A HA -0.022 4.298 4.320 0.000 0.000 0.215 206 A C 2.312 179.903 177.584 0.012 0.000 1.181 206 A CA 1.400 53.445 52.037 0.013 0.000 0.620 206 A CB -0.647 18.364 19.000 0.019 0.000 0.821 206 A HN 0.493 nan 8.150 nan 0.000 0.443 207 A N 0.087 122.913 122.820 0.010 0.000 1.933 207 A HA -0.187 4.133 4.320 0.000 0.000 0.218 207 A C 1.700 179.287 177.584 0.006 0.000 1.175 207 A CA 1.994 54.037 52.037 0.010 0.000 0.628 207 A CB -0.539 18.466 19.000 0.009 0.000 0.814 207 A HN 0.443 nan 8.150 nan 0.000 0.444 208 D N -0.399 120.002 120.400 0.002 0.000 2.183 208 D HA -0.026 4.615 4.640 0.000 0.000 0.203 208 D C 1.898 178.193 176.300 -0.008 0.000 0.969 208 D CA 0.462 54.460 54.000 -0.002 0.000 0.842 208 D CB -0.213 40.585 40.800 -0.003 0.000 0.957 208 D HN 0.414 nan 8.370 nan 0.000 0.484 209 L N 0.256 121.475 121.223 -0.007 0.000 2.005 209 L HA -0.130 4.210 4.340 0.000 0.000 0.207 209 L C 2.330 179.189 176.870 -0.017 0.000 1.072 209 L CA 0.881 55.712 54.840 -0.016 0.000 0.744 209 L CB -0.211 41.841 42.059 -0.011 0.000 0.895 209 L HN 0.018 nan 8.230 nan 0.000 0.433 210 I N -0.294 120.274 120.570 -0.003 0.000 2.163 210 I HA -0.358 3.812 4.170 0.000 0.000 0.243 210 I C 2.551 178.668 176.117 -0.000 0.000 1.085 210 I CA 1.459 62.761 61.300 0.004 0.000 1.347 210 I CB -0.286 37.726 38.000 0.020 0.000 1.044 210 I HN 0.191 nan 8.210 nan 0.000 0.408 211 K N 0.479 120.879 120.400 0.001 0.000 2.063 211 K HA -0.163 4.157 4.320 0.000 0.000 0.208 211 K C 1.529 178.124 176.600 -0.009 0.000 1.048 211 K CA 1.470 57.758 56.287 0.001 0.000 0.928 211 K CB -0.164 32.337 32.500 0.002 0.000 0.713 211 K HN 0.323 nan 8.250 nan 0.000 0.442 212 N N 0.268 118.957 118.700 -0.018 0.000 2.336 212 N HA 0.048 4.789 4.740 0.000 0.000 0.189 212 N C -0.277 175.204 175.510 -0.048 0.000 1.113 212 N CA 0.078 53.111 53.050 -0.029 0.000 0.858 212 N CB 0.411 38.882 38.487 -0.027 0.000 0.970 212 N HN 0.101 nan 8.380 nan 0.000 0.471 213 A N 1.033 123.820 122.820 -0.055 0.000 2.498 213 A HA 0.097 4.417 4.320 0.000 0.000 0.239 213 A C 1.233 178.745 177.584 -0.120 0.000 1.068 213 A CA 0.175 52.155 52.037 -0.094 0.000 0.766 213 A CB 0.668 19.616 19.000 -0.087 0.000 1.003 213 A HN -0.012 nan 8.150 nan 0.000 0.497 214 K N 1.106 121.394 120.400 -0.186 0.000 2.276 214 K HA 0.090 4.411 4.320 0.000 0.000 0.198 214 K C 0.272 176.619 176.600 -0.423 0.000 1.052 214 K CA 0.856 57.016 56.287 -0.212 0.000 0.984 214 K CB 0.370 32.763 32.500 -0.179 0.000 0.836 214 K HN 0.741 nan 8.250 nan 0.000 0.490 215 R N 1.255 121.352 120.500 -0.672 0.000 2.674 215 R HA 0.212 4.553 4.340 0.000 0.000 0.270 215 R C -2.610 173.118 176.300 -0.954 0.000 1.492 215 R CA -1.191 53.971 56.100 -1.562 0.000 1.624 215 R CB 1.393 30.607 30.300 -1.811 0.000 1.307 215 R HN 0.039 nan 8.270 nan 0.000 0.683 216 P HA 0.234 nan 4.420 nan 0.000 0.274 216 P C -0.446 177.008 177.300 0.258 0.000 1.256 216 P CA -0.334 62.755 63.100 -0.019 0.000 0.795 216 P CB 1.613 33.336 31.700 0.038 0.000 1.038 217 V N 1.052 121.099 119.914 0.222 0.000 3.023 217 V HA 0.364 4.484 4.120 0.000 0.000 0.294 217 V C -0.970 175.253 176.094 0.216 0.000 1.324 217 V CA -0.717 61.748 62.300 0.274 0.000 0.979 217 V CB 2.109 34.113 31.823 0.303 0.000 1.093 217 V HN 0.324 nan 8.190 nan 0.000 0.434 218 I N 6.257 126.960 120.570 0.222 0.000 2.362 218 I HA 0.472 4.642 4.170 0.000 0.000 0.289 218 I C -0.409 175.836 176.117 0.214 0.000 0.994 218 I CA -0.484 60.937 61.300 0.202 0.000 1.158 218 I CB 1.756 39.869 38.000 0.187 0.000 1.315 218 I HN 0.398 nan 8.210 nan 0.000 0.451 219 M N 7.693 127.407 119.600 0.190 0.000 2.088 219 M HA 0.441 4.921 4.480 0.000 0.000 0.346 219 M C -0.687 175.697 176.300 0.139 0.000 1.111 219 M CA -0.377 55.027 55.300 0.172 0.000 1.017 219 M CB 1.062 33.776 32.600 0.190 0.000 1.568 219 M HN 0.374 nan 8.290 nan 0.000 0.445 220 L N 2.781 124.089 121.223 0.142 0.000 2.282 220 L HA 0.761 5.101 4.340 0.000 0.000 0.288 220 L C 0.748 177.673 176.870 0.092 0.000 1.033 220 L CA -0.562 54.343 54.840 0.108 0.000 0.807 220 L CB 1.583 43.708 42.059 0.110 0.000 1.209 220 L HN 0.777 nan 8.230 nan 0.000 0.423 221 G N 1.371 110.217 108.800 0.077 0.000 2.667 221 G HA2 0.351 4.311 3.960 0.000 0.000 0.310 221 G HA3 0.351 4.311 3.960 0.000 0.000 0.310 221 G C 0.416 175.377 174.900 0.103 0.000 1.259 221 G CA -0.575 44.564 45.100 0.065 0.000 1.019 221 G HN 0.760 nan 8.290 nan 0.000 0.496 222 K N -1.167 119.301 120.400 0.114 0.000 2.504 222 K HA 0.095 4.415 4.320 0.000 0.000 0.195 222 K C 1.840 178.624 176.600 0.306 0.000 1.036 222 K CA 1.033 57.455 56.287 0.225 0.000 0.984 222 K CB 0.072 32.681 32.500 0.180 0.000 0.788 222 K HN 0.422 nan 8.250 nan 0.000 0.488 223 G N 1.437 110.349 108.800 0.186 0.000 2.403 223 G HA2 -0.175 3.786 3.960 0.000 0.000 0.216 223 G HA3 -0.175 3.786 3.960 0.000 0.000 0.216 223 G C 1.668 176.685 174.900 0.196 0.000 1.154 223 G CA 0.566 45.778 45.100 0.186 0.000 0.784 223 G HN 0.413 nan 8.290 nan 0.000 0.538 224 A N 1.110 124.011 122.820 0.135 0.000 1.930 224 A HA 0.345 4.665 4.320 0.000 0.000 0.217 224 A C 2.765 180.402 177.584 0.088 0.000 1.175 224 A CA 2.055 54.147 52.037 0.092 0.000 0.627 224 A CB -0.637 18.399 19.000 0.060 0.000 0.815 224 A HN 0.655 nan 8.150 nan 0.000 0.443 225 A N -1.370 121.531 122.820 0.134 0.000 1.873 225 A HA -0.095 4.225 4.320 0.000 0.000 0.215 225 A C 2.140 179.748 177.584 0.040 0.000 1.186 225 A CA 1.553 53.654 52.037 0.106 0.000 0.616 225 A CB -0.896 18.227 19.000 0.205 0.000 0.823 225 A HN 0.737 nan 8.150 nan 0.000 0.442 226 Y N 0.873 121.178 120.300 0.009 0.000 2.256 226 Y HA -0.124 4.427 4.550 0.000 0.000 0.288 226 Y C 2.469 178.317 175.900 -0.086 0.000 1.155 226 Y CA 1.156 59.188 58.100 -0.113 0.000 1.203 226 Y CB -0.369 38.142 38.460 0.085 0.000 0.980 226 Y HN 0.306 nan 8.280 nan 0.000 0.530 227 A N 0.091 122.919 122.820 0.013 0.000 2.076 227 A HA -0.208 4.112 4.320 0.000 0.000 0.220 227 A C 1.084 178.573 177.584 -0.158 0.000 1.160 227 A CA 1.295 53.298 52.037 -0.056 0.000 0.653 227 A CB -0.616 18.407 19.000 0.038 0.000 0.801 227 A HN 0.665 nan 8.150 nan 0.000 0.455 228 Q N -2.152 117.545 119.800 -0.171 0.000 2.453 228 Q HA -0.207 4.133 4.340 0.000 0.000 0.330 228 Q C -0.111 175.829 176.000 -0.100 0.000 1.417 228 Q CA 0.522 56.231 55.803 -0.156 0.000 0.902 228 Q CB -2.486 26.128 28.738 -0.208 0.000 1.154 228 Q HN 1.163 nan 8.270 nan 0.000 0.395 229 C N -2.615 116.643 119.300 -0.071 0.000 3.206 229 C HA 0.287 4.747 4.460 0.000 0.000 0.206 229 C C 1.068 176.027 174.990 -0.052 0.000 1.836 229 C CA -0.858 58.129 59.018 -0.053 0.000 1.382 229 C CB 0.222 27.939 27.740 -0.038 0.000 2.405 229 C HN 0.348 nan 8.230 nan 0.000 0.516 230 D N 1.612 121.977 120.400 -0.058 0.000 2.144 230 D HA -0.127 4.513 4.640 0.000 0.000 0.199 230 D C 1.339 177.602 176.300 -0.062 0.000 0.984 230 D CA 1.720 55.684 54.000 -0.060 0.000 0.834 230 D CB 0.091 40.858 40.800 -0.055 0.000 0.955 230 D HN 0.542 nan 8.370 nan 0.000 0.465 231 D N 0.398 120.769 120.400 -0.049 0.000 2.234 231 D HA -0.073 4.567 4.640 0.000 0.000 0.205 231 D C 1.989 178.264 176.300 -0.042 0.000 0.962 231 D CA 0.496 54.471 54.000 -0.042 0.000 0.855 231 D CB 0.044 40.826 40.800 -0.030 0.000 0.951 231 D HN 0.191 nan 8.370 nan 0.000 0.500 232 E N 0.536 120.712 120.200 -0.041 0.000 2.028 232 E HA -0.076 4.275 4.350 0.000 0.000 0.191 232 E C 2.454 179.024 176.600 -0.050 0.000 0.988 232 E CA 0.387 56.765 56.400 -0.036 0.000 0.799 232 E CB -0.180 29.503 29.700 -0.028 0.000 0.755 232 E HN 0.369 nan 8.360 nan 0.000 0.447 233 I N 0.758 121.289 120.570 -0.065 0.000 2.226 233 I HA -0.264 3.906 4.170 0.000 0.000 0.245 233 I C 2.815 178.844 176.117 -0.146 0.000 1.100 233 I CA 1.083 62.328 61.300 -0.093 0.000 1.374 233 I CB -0.244 37.697 38.000 -0.098 0.000 1.057 233 I HN 0.019 nan 8.210 nan 0.000 0.413 234 R N 1.190 121.601 120.500 -0.148 0.000 2.075 234 R HA -0.119 4.221 4.340 0.000 0.000 0.232 234 R C 2.372 178.606 176.300 -0.111 0.000 1.126 234 R CA 1.403 57.395 56.100 -0.181 0.000 0.963 234 R CB -0.205 30.018 30.300 -0.128 0.000 0.858 234 R HN 0.327 nan 8.270 nan 0.000 0.435 235 A N 0.984 123.766 122.820 -0.063 0.000 1.972 235 A HA -0.141 4.180 4.320 0.000 0.000 0.219 235 A C 1.990 179.557 177.584 -0.027 0.000 1.169 235 A CA 1.051 53.070 52.037 -0.031 0.000 0.635 235 A CB -0.477 18.511 19.000 -0.020 0.000 0.810 235 A HN 0.388 nan 8.150 nan 0.000 0.446 236 L N -0.147 121.051 121.223 -0.042 0.000 2.027 236 L HA -0.098 4.242 4.340 0.000 0.000 0.206 236 L C 2.405 179.260 176.870 -0.026 0.000 1.074 236 L CA 1.876 56.699 54.840 -0.027 0.000 0.745 236 L CB -0.482 41.559 42.059 -0.029 0.000 0.898 236 L HN 0.155 nan 8.230 nan 0.000 0.433 237 V N -0.184 119.684 119.914 -0.077 0.000 2.295 237 V HA -0.297 3.823 4.120 0.000 0.000 0.246 237 V C 2.466 178.561 176.094 0.002 0.000 1.049 237 V CA 2.219 64.474 62.300 -0.075 0.000 1.024 237 V CB -0.719 30.930 31.823 -0.290 0.000 0.648 237 V HN 0.507 nan 8.190 nan 0.000 0.447 238 E N -0.392 119.808 120.200 -0.000 0.000 2.152 238 E HA -0.181 4.169 4.350 0.000 0.000 0.192 238 E C 2.202 178.837 176.600 0.058 0.000 0.983 238 E CA 1.053 57.495 56.400 0.070 0.000 0.818 238 E CB -0.048 29.703 29.700 0.085 0.000 0.758 238 E HN 0.689 nan 8.360 nan 0.000 0.467 239 E N -0.063 120.158 120.200 0.035 0.000 2.122 239 E HA -0.096 4.255 4.350 0.000 0.000 0.190 239 E C 2.166 178.791 176.600 0.042 0.000 0.977 239 E CA 1.481 57.901 56.400 0.034 0.000 0.820 239 E CB 0.123 29.836 29.700 0.021 0.000 0.770 239 E HN 0.260 nan 8.360 nan 0.000 0.462 240 T N -2.733 111.848 114.554 0.046 0.000 3.043 240 T HA 0.102 4.452 4.350 0.000 0.000 0.263 240 T C 1.694 176.443 174.700 0.081 0.000 1.094 240 T CA 0.553 62.688 62.100 0.057 0.000 1.127 240 T CB 0.138 69.040 68.868 0.057 0.000 0.905 240 T HN 0.257 nan 8.240 nan 0.000 0.490 241 G N 1.529 110.384 108.800 0.091 0.000 2.168 241 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 241 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 241 G C 0.032 175.021 174.900 0.149 0.000 0.997 241 G CA 0.233 45.402 45.100 0.115 0.000 0.708 241 G HN 0.689 nan 8.290 nan 0.000 0.520 242 I N 1.508 122.171 120.570 0.156 0.000 2.441 242 I HA 0.228 4.398 4.170 0.000 0.000 0.287 242 I C -1.661 174.594 176.117 0.230 0.000 1.049 242 I CA -2.276 59.145 61.300 0.201 0.000 1.381 242 I CB 1.121 39.226 38.000 0.176 0.000 1.409 242 I HN -0.128 nan 8.210 nan 0.000 0.523 243 P HA -0.006 nan 4.420 nan 0.000 0.265 243 P C -0.947 176.488 177.300 0.224 0.000 1.187 243 P CA 0.310 63.498 63.100 0.146 0.000 0.766 243 P CB 0.231 31.946 31.700 0.025 0.000 0.820 244 F N 1.635 121.603 119.950 0.030 0.000 2.611 244 F HA 0.821 5.348 4.527 0.000 0.000 0.324 244 F C -1.758 174.051 175.800 0.015 0.000 1.061 244 F CA -1.425 56.590 58.000 0.025 0.000 0.954 244 F CB 1.115 40.107 39.000 -0.013 0.000 1.301 244 F HN -0.063 nan 8.300 nan 0.000 0.482 245 L N 2.879 124.149 121.223 0.078 0.000 2.436 245 L HA 0.624 4.964 4.340 0.000 0.000 0.268 245 L C -2.685 174.266 176.870 0.135 0.000 0.974 245 L CA -1.657 53.164 54.840 -0.032 0.000 0.826 245 L CB 2.384 44.423 42.059 -0.032 0.000 1.291 245 L HN 0.472 nan 8.230 nan 0.000 0.406 246 P HA 0.423 nan 4.420 nan 0.000 0.287 246 P C -1.052 176.283 177.300 0.057 0.000 1.270 246 P CA -0.670 62.511 63.100 0.136 0.000 0.844 246 P CB 1.368 33.166 31.700 0.163 0.000 1.068 247 M N 0.935 120.565 119.600 0.049 0.000 2.267 247 M HA 0.214 4.694 4.480 0.000 0.000 0.303 247 M C 2.105 178.413 176.300 0.013 0.000 1.164 247 M CA -0.081 55.221 55.300 0.004 0.000 1.060 247 M CB -0.260 32.330 32.600 -0.016 0.000 1.455 247 M HN 0.599 nan 8.290 nan 0.000 0.483 248 G N 1.215 110.007 108.800 -0.015 0.000 2.663 248 G HA2 -0.245 3.716 3.960 0.000 0.000 0.222 248 G HA3 -0.245 3.716 3.960 0.000 0.000 0.222 248 G C 1.128 176.048 174.900 0.034 0.000 1.146 248 G CA 1.198 46.300 45.100 0.003 0.000 0.764 248 G HN 0.651 nan 8.290 nan 0.000 0.608 249 M N 0.447 120.071 119.600 0.039 0.000 2.371 249 M HA 0.360 4.840 4.480 0.000 0.000 0.246 249 M C 2.321 178.698 176.300 0.128 0.000 1.103 249 M CA 0.363 55.703 55.300 0.067 0.000 1.010 249 M CB 0.881 33.478 32.600 -0.004 0.000 1.457 249 M HN 0.286 nan 8.290 nan 0.000 0.486 250 A N 0.464 123.349 122.820 0.108 0.000 2.178 250 A HA 0.101 4.421 4.320 0.000 0.000 0.211 250 A C 0.729 178.383 177.584 0.116 0.000 1.157 250 A CA 0.083 52.193 52.037 0.121 0.000 0.780 250 A CB -0.110 18.955 19.000 0.109 0.000 0.828 250 A HN 0.303 nan 8.150 nan 0.000 0.476 251 K N -0.076 120.386 120.400 0.104 0.000 2.466 251 K HA 0.258 4.578 4.320 0.000 0.000 0.278 251 K C 1.179 177.839 176.600 0.100 0.000 1.048 251 K CA 0.796 57.144 56.287 0.101 0.000 1.088 251 K CB -0.030 32.516 32.500 0.077 0.000 0.884 251 K HN 0.591 nan 8.250 nan 0.000 0.478 252 G N 2.139 111.002 108.800 0.105 0.000 2.234 252 G HA2 -0.279 3.681 3.960 0.000 0.000 0.235 252 G HA3 -0.279 3.681 3.960 0.000 0.000 0.235 252 G C 0.621 175.556 174.900 0.058 0.000 0.997 252 G CA 0.193 45.342 45.100 0.082 0.000 0.623 252 G HN 0.538 nan 8.290 nan 0.000 0.514 253 L N 0.190 121.444 121.223 0.052 0.000 1.990 253 L HA 0.290 4.630 4.340 0.000 0.000 0.213 253 L C 1.174 178.018 176.870 -0.044 0.000 1.072 253 L CA 2.005 56.848 54.840 0.004 0.000 0.755 253 L CB -0.566 41.498 42.059 0.007 0.000 0.889 253 L HN 0.353 nan 8.230 nan 0.000 0.432 254 L N -0.084 121.099 121.223 -0.067 0.000 2.334 254 L HA 0.446 4.787 4.340 0.000 0.000 0.275 254 L C -2.135 174.800 176.870 0.108 0.000 1.036 254 L CA -1.738 53.053 54.840 -0.081 0.000 0.807 254 L CB 0.586 42.378 42.059 -0.446 0.000 1.231 254 L HN -0.078 nan 8.230 nan 0.000 0.438 255 P HA 0.014 nan 4.420 nan 0.000 0.264 255 P C -0.249 177.187 177.300 0.226 0.000 1.193 255 P CA 0.065 63.265 63.100 0.166 0.000 0.763 255 P CB 0.483 32.275 31.700 0.154 0.000 0.810 256 D N 1.789 122.283 120.400 0.156 0.000 2.265 256 D HA -0.152 4.488 4.640 0.000 0.000 0.208 256 D C 1.129 177.490 176.300 0.101 0.000 0.977 256 D CA 1.290 55.368 54.000 0.129 0.000 0.871 256 D CB -0.507 40.338 40.800 0.076 0.000 0.925 256 D HN 0.615 nan 8.370 nan 0.000 0.485 257 N N -0.414 118.347 118.700 0.103 0.000 2.313 257 N HA -0.102 4.638 4.740 0.000 0.000 0.207 257 N C 0.502 176.072 175.510 0.099 0.000 1.141 257 N CA -0.367 52.724 53.050 0.068 0.000 0.830 257 N CB 0.025 38.532 38.487 0.033 0.000 1.008 257 N HN 0.109 nan 8.380 nan 0.000 0.481 258 H N 2.606 121.738 119.070 0.103 0.000 3.001 258 H HA 0.035 4.591 4.556 0.000 0.000 0.334 258 H C -1.150 174.232 175.328 0.091 0.000 1.034 258 H CA -0.693 55.444 56.048 0.148 0.000 1.420 258 H CB 1.435 31.403 29.762 0.343 0.000 1.405 258 H HN 0.168 nan 8.280 nan 0.000 0.593 259 P HA -0.150 nan 4.420 nan 0.000 0.218 259 P C 0.596 177.962 177.300 0.111 0.000 1.148 259 P CA 1.330 64.419 63.100 -0.018 0.000 0.822 259 P CB 0.216 31.856 31.700 -0.100 0.000 0.784 260 Q N -0.521 119.518 119.800 0.398 0.000 2.365 260 Q HA 0.105 4.445 4.340 0.000 0.000 0.203 260 Q C 0.627 176.639 176.000 0.019 0.000 0.929 260 Q CA -0.090 55.897 55.803 0.306 0.000 0.948 260 Q CB 0.000 29.023 28.738 0.475 0.000 1.043 260 Q HN 0.075 nan 8.270 nan 0.000 0.505 261 S N 0.073 115.668 115.700 -0.175 0.000 2.474 261 S HA 0.387 4.857 4.470 0.000 0.000 0.276 261 S C 0.469 174.827 174.600 -0.404 0.000 1.227 261 S CA -0.345 57.425 58.200 -0.718 0.000 1.050 261 S CB 1.034 63.897 63.200 -0.562 0.000 0.939 261 S HN 0.337 nan 8.310 nan 0.000 0.490 262 A N 4.527 127.098 122.820 -0.416 0.000 2.460 262 A HA 0.582 4.902 4.320 0.000 0.000 0.258 262 A C 1.818 179.276 177.584 -0.211 0.000 1.300 262 A CA 0.409 52.291 52.037 -0.257 0.000 0.913 262 A CB -0.609 18.262 19.000 -0.215 0.000 1.031 262 A HN 1.060 nan 8.150 nan 0.000 0.512 263 A N 0.220 122.895 122.820 -0.242 0.000 1.940 263 A HA 0.102 4.422 4.320 0.000 0.000 0.219 263 A C 2.190 179.705 177.584 -0.115 0.000 1.176 263 A CA 1.745 53.684 52.037 -0.163 0.000 0.631 263 A CB -0.596 18.313 19.000 -0.151 0.000 0.814 263 A HN 1.149 nan 8.150 nan 0.000 0.446 264 A N -1.863 120.889 122.820 -0.113 0.000 2.235 264 A HA 0.249 4.569 4.320 0.000 0.000 0.208 264 A C 1.398 178.929 177.584 -0.088 0.000 1.172 264 A CA 1.529 53.513 52.037 -0.088 0.000 0.786 264 A CB -0.473 18.479 19.000 -0.081 0.000 0.804 264 A HN 0.428 nan 8.150 nan 0.000 0.479 265 T N -1.409 113.088 114.554 -0.095 0.000 3.697 265 T HA 0.210 4.561 4.350 0.000 0.000 0.260 265 T C 1.044 175.718 174.700 -0.042 0.000 0.998 265 T CA -0.338 61.718 62.100 -0.072 0.000 1.128 265 T CB -0.471 68.335 68.868 -0.103 0.000 1.082 265 T HN 0.499 nan 8.240 nan 0.000 0.541 266 R N 0.621 121.084 120.500 -0.062 0.000 2.066 266 R HA 0.040 4.380 4.340 0.000 0.000 0.232 266 R C 2.393 178.640 176.300 -0.087 0.000 1.131 266 R CA 1.760 57.810 56.100 -0.084 0.000 0.955 266 R CB -0.439 29.801 30.300 -0.100 0.000 0.851 266 R HN 0.472 nan 8.270 nan 0.000 0.432 267 A N 0.428 123.212 122.820 -0.059 0.000 1.908 267 A HA -0.214 4.106 4.320 0.000 0.000 0.218 267 A C 2.014 179.584 177.584 -0.022 0.000 1.181 267 A CA 1.437 53.435 52.037 -0.066 0.000 0.627 267 A CB -0.815 18.170 19.000 -0.024 0.000 0.818 267 A HN 0.536 nan 8.150 nan 0.000 0.445 268 F N 0.458 120.356 119.950 -0.086 0.000 2.259 268 F HA 0.071 4.599 4.527 0.000 0.000 0.298 268 F C 2.447 178.247 175.800 -0.000 0.000 1.088 268 F CA 0.947 58.922 58.000 -0.043 0.000 1.358 268 F CB -0.156 38.814 39.000 -0.050 0.000 1.040 268 F HN 0.250 nan 8.300 nan 0.000 0.505 269 A N 0.431 123.304 122.820 0.089 0.000 1.872 269 A HA -0.055 4.265 4.320 0.000 0.000 0.214 269 A C 2.242 179.847 177.584 0.035 0.000 1.187 269 A CA 1.419 53.517 52.037 0.101 0.000 0.614 269 A CB -1.024 17.996 19.000 0.032 0.000 0.826 269 A HN 0.413 nan 8.150 nan 0.000 0.442 270 L N -0.651 120.472 121.223 -0.166 0.000 2.017 270 L HA -0.200 4.140 4.340 0.000 0.000 0.208 270 L C 3.095 179.784 176.870 -0.302 0.000 1.073 270 L CA 1.227 55.808 54.840 -0.432 0.000 0.745 270 L CB -0.647 40.896 42.059 -0.859 0.000 0.894 270 L HN 0.447 nan 8.230 nan 0.000 0.432 271 A N -0.984 121.687 122.820 -0.249 0.000 1.972 271 A HA -0.175 4.145 4.320 0.000 0.000 0.219 271 A C 2.117 179.614 177.584 -0.145 0.000 1.169 271 A CA 1.310 53.249 52.037 -0.164 0.000 0.635 271 A CB -0.178 18.718 19.000 -0.173 0.000 0.810 271 A HN 0.445 nan 8.150 nan 0.000 0.446 272 Q N -0.810 118.875 119.800 -0.193 0.000 2.281 272 Q HA 0.100 4.440 4.340 0.000 0.000 0.215 272 Q C 0.913 176.819 176.000 -0.156 0.000 0.867 272 Q CA 0.445 56.128 55.803 -0.199 0.000 0.940 272 Q CB -0.349 28.166 28.738 -0.372 0.000 1.111 272 Q HN 0.838 nan 8.270 nan 0.000 0.513 273 C N 1.469 120.734 119.300 -0.059 0.000 2.689 273 C HA 0.236 4.697 4.460 0.000 0.000 0.409 273 C C 1.545 176.421 174.990 -0.191 0.000 1.293 273 C CA -0.321 58.590 59.018 -0.178 0.000 2.136 273 C CB 0.641 28.414 27.740 0.054 0.000 2.719 273 C HN 0.454 nan 8.230 nan 0.000 0.644 274 D N 1.122 121.359 120.400 -0.273 0.000 2.431 274 D HA 0.040 4.681 4.640 0.000 0.000 0.235 274 D C 0.313 176.505 176.300 -0.181 0.000 0.980 274 D CA 0.440 54.316 54.000 -0.207 0.000 0.912 274 D CB -0.328 40.341 40.800 -0.219 0.000 1.056 274 D HN 0.479 nan 8.370 nan 0.000 0.494 275 V N 0.800 120.617 119.914 -0.161 0.000 2.459 275 V HA 0.368 4.488 4.120 0.000 0.000 0.295 275 V C -0.475 175.594 176.094 -0.042 0.000 1.029 275 V CA -1.141 61.089 62.300 -0.118 0.000 0.874 275 V CB 1.828 33.603 31.823 -0.081 0.000 0.985 275 V HN 0.420 nan 8.190 nan 0.000 0.438 276 C N 5.986 125.262 119.300 -0.041 0.000 2.322 276 C HA 0.690 5.150 4.460 0.000 0.000 0.324 276 C C -0.206 174.892 174.990 0.181 0.000 1.249 276 C CA -0.331 58.762 59.018 0.126 0.000 1.453 276 C CB 0.427 28.306 27.740 0.231 0.000 2.145 276 C HN 0.705 nan 8.230 nan 0.000 0.466 277 V N 8.338 128.353 119.914 0.168 0.000 2.320 277 V HA 0.281 4.401 4.120 0.000 0.000 0.265 277 V C 0.167 176.354 176.094 0.155 0.000 1.048 277 V CA -0.057 62.329 62.300 0.143 0.000 0.865 277 V CB 0.609 32.495 31.823 0.105 0.000 1.043 277 V HN 0.737 nan 8.190 nan 0.000 0.474 278 L N 6.511 127.824 121.223 0.149 0.000 2.281 278 L HA 0.512 4.852 4.340 0.000 0.000 0.285 278 L C -0.220 176.692 176.870 0.071 0.000 1.074 278 L CA 0.027 54.933 54.840 0.110 0.000 0.817 278 L CB 0.794 42.892 42.059 0.065 0.000 1.168 278 L HN 0.485 nan 8.230 nan 0.000 0.434 279 I N 3.362 123.973 120.570 0.068 0.000 2.405 279 I HA 0.292 4.463 4.170 0.000 0.000 0.280 279 I C 0.905 177.052 176.117 0.050 0.000 1.027 279 I CA -0.436 60.895 61.300 0.052 0.000 1.161 279 I CB 1.407 39.434 38.000 0.046 0.000 1.300 279 I HN 0.856 nan 8.210 nan 0.000 0.463 280 G N 4.889 113.713 108.800 0.041 0.000 2.295 280 G HA2 -0.097 3.863 3.960 0.000 0.000 0.287 280 G HA3 -0.097 3.863 3.960 0.000 0.000 0.287 280 G C 0.014 174.932 174.900 0.030 0.000 1.055 280 G CA 0.286 45.411 45.100 0.043 0.000 0.922 280 G HN 0.952 nan 8.290 nan 0.000 0.503 281 A N -0.037 122.790 122.820 0.012 0.000 2.375 281 A HA 0.808 5.128 4.320 0.000 0.000 0.295 281 A C 0.264 177.825 177.584 -0.039 0.000 1.066 281 A CA -0.623 51.410 52.037 -0.006 0.000 0.722 281 A CB 1.054 20.067 19.000 0.022 0.000 1.206 281 A HN 0.463 nan 8.150 nan 0.000 0.435 282 R N 0.971 121.432 120.500 -0.064 0.000 2.539 282 R HA 0.275 4.615 4.340 0.000 0.000 0.275 282 R C -0.371 175.869 176.300 -0.101 0.000 1.077 282 R CA -0.612 55.439 56.100 -0.081 0.000 1.097 282 R CB 0.749 31.005 30.300 -0.074 0.000 1.018 282 R HN 0.534 nan 8.270 nan 0.000 0.483 283 L N 4.910 126.055 121.223 -0.129 0.000 2.583 283 L HA 0.066 4.406 4.340 0.000 0.000 0.239 283 L C -0.098 176.710 176.870 -0.104 0.000 1.347 283 L CA 0.054 54.797 54.840 -0.161 0.000 1.246 283 L CB -1.171 40.695 42.059 -0.321 0.000 1.496 283 L HN 0.618 nan 8.230 nan 0.000 0.413 284 N N -0.867 117.755 118.700 -0.131 0.000 2.669 284 N HA 0.088 4.828 4.740 0.000 0.000 0.306 284 N C 1.228 176.451 175.510 -0.478 0.000 1.352 284 N CA 0.003 52.974 53.050 -0.131 0.000 0.886 284 N CB -0.561 37.931 38.487 0.008 0.000 1.107 284 N HN 0.345 nan 8.380 nan 0.000 0.534 285 W N -0.587 120.421 121.300 -0.487 0.000 2.374 285 W HA 0.048 4.708 4.660 0.000 0.000 0.288 285 W C 1.073 177.470 176.519 -0.203 0.000 1.218 285 W CA 0.272 57.342 57.345 -0.459 0.000 1.245 285 W CB -1.205 28.194 29.460 -0.102 0.000 1.126 285 W HN 0.247 nan 8.180 nan 0.000 0.545 286 L N 0.942 121.550 121.223 -1.024 0.000 2.353 286 L HA -0.101 4.239 4.340 0.000 0.000 0.220 286 L C 2.305 178.965 176.870 -0.350 0.000 1.133 286 L CA 1.044 55.355 54.840 -0.881 0.000 0.798 286 L CB -0.438 41.087 42.059 -0.889 0.000 0.922 286 L HN -0.077 nan 8.230 nan 0.000 0.445 287 M N -1.002 118.475 119.600 -0.206 0.000 2.484 287 M HA 0.130 4.610 4.480 0.000 0.000 0.307 287 M C 0.009 176.443 176.300 0.223 0.000 1.149 287 M CA 0.036 55.382 55.300 0.076 0.000 0.972 287 M CB 0.806 33.515 32.600 0.183 0.000 1.400 287 M HN 0.026 nan 8.290 nan 0.000 0.508 288 Q N -0.033 119.789 119.800 0.037 0.000 2.461 288 Q HA -0.212 4.128 4.340 0.000 0.000 0.264 288 Q C -0.100 176.023 176.000 0.205 0.000 1.085 288 Q CA 0.925 56.811 55.803 0.140 0.000 1.006 288 Q CB -2.490 26.395 28.738 0.245 0.000 1.437 288 Q HN 0.596 nan 8.270 nan 0.000 0.514 289 H N -3.895 115.257 119.070 0.136 0.000 2.958 289 H HA -0.240 4.316 4.556 0.000 0.000 0.274 289 H C 1.260 176.527 175.328 -0.100 0.000 1.184 289 H CA 1.728 57.790 56.048 0.024 0.000 1.143 289 H CB -1.740 28.049 29.762 0.045 0.000 1.297 289 H HN 1.037 nan 8.280 nan 0.000 0.356 290 G N 0.270 108.997 108.800 -0.122 0.000 2.153 290 G HA2 -0.335 3.625 3.960 0.000 0.000 0.252 290 G HA3 -0.335 3.625 3.960 0.000 0.000 0.252 290 G C 0.305 174.980 174.900 -0.375 0.000 0.994 290 G CA 1.175 45.880 45.100 -0.658 0.000 0.698 290 G HN 0.837 nan 8.290 nan 0.000 0.521 291 K N -1.400 119.027 120.400 0.045 0.000 2.439 291 K HA 0.839 5.159 4.320 0.000 0.000 0.260 291 K C 0.615 177.386 176.600 0.284 0.000 1.032 291 K CA -0.520 55.860 56.287 0.155 0.000 0.882 291 K CB 1.674 34.230 32.500 0.094 0.000 1.420 291 K HN 1.743 nan 8.250 nan 0.000 0.455 292 G N 0.784 109.704 108.800 0.201 0.000 2.698 292 G HA2 -0.314 3.646 3.960 0.000 0.000 0.225 292 G HA3 -0.314 3.646 3.960 0.000 0.000 0.225 292 G C 0.309 175.307 174.900 0.163 0.000 1.345 292 G CA 0.170 45.370 45.100 0.167 0.000 0.871 292 G HN 0.840 nan 8.290 nan 0.000 0.540 293 K N -1.430 119.036 120.400 0.109 0.000 2.147 293 K HA -0.014 4.306 4.320 0.000 0.000 0.205 293 K C 2.430 179.058 176.600 0.048 0.000 1.049 293 K CA 2.388 58.717 56.287 0.071 0.000 0.936 293 K CB -0.606 31.921 32.500 0.045 0.000 0.722 293 K HN 0.825 nan 8.250 nan 0.000 0.446 294 T N -0.328 114.252 114.554 0.044 0.000 2.778 294 T HA -0.167 4.183 4.350 0.000 0.000 0.269 294 T C 0.496 175.048 174.700 -0.246 0.000 1.050 294 T CA 1.362 63.400 62.100 -0.102 0.000 1.137 294 T CB -0.259 68.539 68.868 -0.116 0.000 0.860 294 T HN 0.590 nan 8.240 nan 0.000 0.468 295 W N 0.595 121.910 121.300 0.026 0.000 3.102 295 W HA 0.561 5.221 4.660 0.000 0.000 0.401 295 W C 1.433 177.945 176.519 -0.011 0.000 1.070 295 W CA -0.263 57.092 57.345 0.017 0.000 1.921 295 W CB -0.149 29.343 29.460 0.053 0.000 1.118 295 W HN 0.349 nan 8.180 nan 0.000 0.647 296 G N 1.495 110.369 108.800 0.124 0.000 2.198 296 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 296 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 296 G C 0.172 175.119 174.900 0.077 0.000 1.025 296 G CA 0.181 45.319 45.100 0.064 0.000 0.769 296 G HN 0.324 nan 8.290 nan 0.000 0.507 297 D N -0.412 120.054 120.400 0.110 0.000 2.689 297 D HA -0.162 4.478 4.640 0.000 0.000 0.237 297 D C 0.654 176.993 176.300 0.065 0.000 1.148 297 D CA 2.084 56.135 54.000 0.086 0.000 0.656 297 D CB -0.882 39.951 40.800 0.056 0.000 1.050 297 D HN 1.161 nan 8.370 nan 0.000 0.426 298 E N -1.283 118.964 120.200 0.078 0.000 2.449 298 E HA 0.511 4.861 4.350 0.000 0.000 0.278 298 E C -0.808 175.803 176.600 0.018 0.000 0.992 298 E CA -1.116 55.306 56.400 0.035 0.000 0.807 298 E CB 1.800 31.508 29.700 0.014 0.000 1.350 298 E HN 0.029 nan 8.360 nan 0.000 0.462 299 L N 2.294 123.506 121.223 -0.018 0.000 2.260 299 L HA 0.373 4.714 4.340 0.000 0.000 0.289 299 L C -0.776 176.020 176.870 -0.124 0.000 1.057 299 L CA -0.469 54.342 54.840 -0.049 0.000 0.811 299 L CB 0.513 42.556 42.059 -0.027 0.000 1.184 299 L HN 0.561 nan 8.230 nan 0.000 0.429 300 K N 4.641 124.878 120.400 -0.271 0.000 2.107 300 K HA 0.244 4.564 4.320 0.000 0.000 0.251 300 K C -0.339 175.968 176.600 -0.488 0.000 1.012 300 K CA -0.463 55.552 56.287 -0.454 0.000 0.920 300 K CB 0.845 32.887 32.500 -0.763 0.000 1.033 300 K HN 0.489 nan 8.250 nan 0.000 0.478 301 K N 2.104 122.281 120.400 -0.372 0.000 2.250 301 K HA 0.153 4.473 4.320 0.000 0.000 0.285 301 K C -0.722 175.712 176.600 -0.275 0.000 1.097 301 K CA -0.048 56.097 56.287 -0.237 0.000 0.913 301 K CB 0.068 32.485 32.500 -0.138 0.000 1.179 301 K HN 0.341 nan 8.250 nan 0.000 0.462 302 Y N 1.486 121.747 120.300 -0.064 0.000 2.327 302 Y HA 0.161 4.712 4.550 0.000 0.000 0.336 302 Y C 0.513 176.394 175.900 -0.032 0.000 1.035 302 Y CA -0.943 57.122 58.100 -0.058 0.000 1.165 302 Y CB 1.009 39.411 38.460 -0.097 0.000 1.181 302 Y HN 0.192 nan 8.280 nan 0.000 0.494 303 V N 3.972 123.969 119.914 0.139 0.000 2.644 303 V HA 0.312 4.432 4.120 0.000 0.000 0.295 303 V C -0.377 175.780 176.094 0.105 0.000 1.053 303 V CA -0.658 61.699 62.300 0.095 0.000 0.987 303 V CB 1.494 33.356 31.823 0.065 0.000 1.006 303 V HN 0.754 nan 8.190 nan 0.000 0.472 304 Q N 3.123 122.959 119.800 0.061 0.000 2.263 304 Q HA 0.553 4.893 4.340 0.000 0.000 0.262 304 Q C -1.766 174.249 176.000 0.024 0.000 0.984 304 Q CA -0.501 55.323 55.803 0.036 0.000 0.813 304 Q CB 1.937 30.674 28.738 -0.003 0.000 1.299 304 Q HN 0.751 nan 8.270 nan 0.000 0.428 305 I N 3.406 123.992 120.570 0.026 0.000 2.321 305 I HA 0.469 4.639 4.170 0.000 0.000 0.291 305 I C -0.484 175.644 176.117 0.018 0.000 0.998 305 I CA -0.246 61.067 61.300 0.022 0.000 1.227 305 I CB 1.280 39.297 38.000 0.027 0.000 1.368 305 I HN 0.550 nan 8.210 nan 0.000 0.466 306 D N 4.800 125.207 120.400 0.013 0.000 2.654 306 D HA 0.245 4.885 4.640 0.000 0.000 0.231 306 D C 0.210 176.517 176.300 0.012 0.000 1.239 306 D CA -0.508 53.498 54.000 0.010 0.000 0.790 306 D CB 2.770 43.567 40.800 -0.005 0.000 1.480 306 D HN 0.447 nan 8.370 nan 0.000 0.442 307 I N 1.136 121.716 120.570 0.017 0.000 2.617 307 I HA -0.105 4.066 4.170 0.000 0.000 0.256 307 I C 0.572 176.695 176.117 0.009 0.000 1.167 307 I CA 0.801 62.112 61.300 0.019 0.000 1.469 307 I CB 0.313 38.332 38.000 0.032 0.000 1.098 307 I HN 0.213 nan 8.210 nan 0.000 0.436 308 Q N 0.558 120.358 119.800 -0.001 0.000 2.337 308 Q HA 0.304 4.645 4.340 0.000 0.000 0.255 308 Q C 0.726 176.721 176.000 -0.009 0.000 0.997 308 Q CA 0.360 56.158 55.803 -0.008 0.000 0.925 308 Q CB 1.505 30.231 28.738 -0.019 0.000 1.212 308 Q HN 0.354 nan 8.270 nan 0.000 0.436 309 A N 4.247 127.064 122.820 -0.005 0.000 1.902 309 A HA -0.178 4.142 4.320 0.000 0.000 0.217 309 A C 1.413 178.990 177.584 -0.011 0.000 1.181 309 A CA 1.756 53.789 52.037 -0.005 0.000 0.623 309 A CB -0.555 18.444 19.000 -0.002 0.000 0.818 309 A HN 0.891 nan 8.150 nan 0.000 0.443 310 N N -0.183 118.509 118.700 -0.012 0.000 2.461 310 N HA -0.071 4.669 4.740 0.000 0.000 0.188 310 N C 1.006 176.503 175.510 -0.021 0.000 1.134 310 N CA 1.219 54.260 53.050 -0.015 0.000 0.878 310 N CB -0.105 38.374 38.487 -0.013 0.000 0.972 310 N HN 0.446 nan 8.380 nan 0.000 0.456 311 E N 0.329 120.514 120.200 -0.025 0.000 2.204 311 E HA 0.007 4.358 4.350 0.000 0.000 0.194 311 E C 0.375 176.950 176.600 -0.042 0.000 0.989 311 E CA 0.448 56.827 56.400 -0.034 0.000 0.824 311 E CB -0.118 29.559 29.700 -0.037 0.000 0.756 311 E HN 0.257 nan 8.360 nan 0.000 0.477 312 M N 1.344 120.922 119.600 -0.036 0.000 2.252 312 M HA 0.011 4.491 4.480 0.000 0.000 0.333 312 M C -0.025 176.249 176.300 -0.043 0.000 1.111 312 M CA 0.590 55.865 55.300 -0.042 0.000 1.140 312 M CB 0.066 32.650 32.600 -0.026 0.000 1.538 312 M HN 0.004 nan 8.290 nan 0.000 0.448 313 D N 0.092 120.459 120.400 -0.055 0.000 2.882 313 D HA -0.159 4.481 4.640 0.000 0.000 0.229 313 D C 1.101 177.372 176.300 -0.048 0.000 1.167 313 D CA 1.300 55.270 54.000 -0.050 0.000 0.759 313 D CB -1.320 39.461 40.800 -0.031 0.000 1.088 313 D HN 0.809 nan 8.370 nan 0.000 0.425 314 S N -1.694 113.973 115.700 -0.055 0.000 2.428 314 S HA -0.048 4.423 4.470 0.000 0.000 0.230 314 S C 1.451 176.030 174.600 -0.034 0.000 1.014 314 S CA 0.850 59.027 58.200 -0.038 0.000 0.957 314 S CB 0.508 63.689 63.200 -0.032 0.000 0.784 314 S HN 0.393 nan 8.310 nan 0.000 0.499 315 N N -0.509 118.158 118.700 -0.056 0.000 2.631 315 N HA 0.173 4.913 4.740 0.000 0.000 0.255 315 N C -0.410 175.059 175.510 -0.069 0.000 1.037 315 N CA 0.174 53.196 53.050 -0.046 0.000 0.919 315 N CB 0.654 39.133 38.487 -0.014 0.000 1.708 315 N HN 0.268 nan 8.380 nan 0.000 0.530 316 Q N 0.960 120.691 119.800 -0.115 0.000 2.423 316 Q HA 0.503 4.843 4.340 0.000 0.000 0.278 316 Q C -2.726 173.236 176.000 -0.064 0.000 1.097 316 Q CA -1.684 54.067 55.803 -0.086 0.000 0.809 316 Q CB 2.013 30.691 28.738 -0.099 0.000 1.391 316 Q HN 0.017 nan 8.270 nan 0.000 0.428 317 P HA 0.072 nan 4.420 nan 0.000 0.265 317 P C -0.542 176.785 177.300 0.044 0.000 1.187 317 P CA 0.201 63.305 63.100 0.005 0.000 0.766 317 P CB 0.438 32.145 31.700 0.011 0.000 0.820 318 I N 2.624 123.210 120.570 0.026 0.000 2.371 318 I HA 0.166 4.337 4.170 0.000 0.000 0.282 318 I C 1.404 177.550 176.117 0.047 0.000 1.031 318 I CA -0.583 60.751 61.300 0.056 0.000 1.180 318 I CB 0.544 38.548 38.000 0.007 0.000 1.336 318 I HN 0.406 nan 8.210 nan 0.000 0.467 319 A N 5.757 128.611 122.820 0.057 0.000 1.873 319 A HA -0.032 4.288 4.320 0.000 0.000 0.218 319 A C 1.254 178.850 177.584 0.020 0.000 1.193 319 A CA 1.862 53.914 52.037 0.024 0.000 0.629 319 A CB -0.006 18.997 19.000 0.005 0.000 0.826 319 A HN 0.731 nan 8.150 nan 0.000 0.447 320 A N 0.212 123.051 122.820 0.031 0.000 2.664 320 A HA 0.604 4.924 4.320 0.000 0.000 0.338 320 A C -2.917 174.682 177.584 0.026 0.000 1.280 320 A CA -1.612 50.439 52.037 0.024 0.000 0.809 320 A CB 0.515 19.528 19.000 0.022 0.000 1.114 320 A HN 0.235 nan 8.150 nan 0.000 0.479 321 P HA 0.338 nan 4.420 nan 0.000 0.287 321 P C -0.562 176.745 177.300 0.011 0.000 1.294 321 P CA -0.079 63.028 63.100 0.012 0.000 0.776 321 P CB 1.597 33.299 31.700 0.004 0.000 0.889 322 V N 5.324 125.246 119.914 0.013 0.000 2.350 322 V HA 0.210 4.330 4.120 0.000 0.000 0.285 322 V C 0.254 176.355 176.094 0.011 0.000 1.014 322 V CA -0.701 61.606 62.300 0.013 0.000 0.831 322 V CB 1.907 33.740 31.823 0.016 0.000 1.000 322 V HN 0.259 nan 8.190 nan 0.000 0.433 323 V N 4.716 124.636 119.914 0.010 0.000 2.370 323 V HA 0.988 5.109 4.120 0.000 0.000 0.279 323 V C 0.666 176.768 176.094 0.013 0.000 1.029 323 V CA 0.449 62.755 62.300 0.009 0.000 0.870 323 V CB 0.913 32.740 31.823 0.006 0.000 0.984 323 V HN 1.114 nan 8.190 nan 0.000 0.451 324 G N 3.839 112.649 108.800 0.016 0.000 2.324 324 G HA2 0.232 4.193 3.960 0.000 0.000 0.293 324 G HA3 0.232 4.193 3.960 0.000 0.000 0.293 324 G C -1.518 173.398 174.900 0.026 0.000 1.297 324 G CA -0.524 44.587 45.100 0.020 0.000 0.853 324 G HN 0.715 nan 8.290 nan 0.000 0.535 325 D N -0.443 119.975 120.400 0.030 0.000 2.345 325 D HA 0.204 4.844 4.640 0.000 0.000 0.247 325 D C 1.343 177.662 176.300 0.032 0.000 1.108 325 D CA -0.511 53.512 54.000 0.039 0.000 0.894 325 D CB 1.889 42.714 40.800 0.041 0.000 1.203 325 D HN 0.299 nan 8.370 nan 0.000 0.430 326 I N 1.398 121.992 120.570 0.039 0.000 2.264 326 I HA -0.293 3.877 4.170 0.000 0.000 0.248 326 I C 2.691 178.817 176.117 0.016 0.000 1.111 326 I CA 1.243 62.561 61.300 0.030 0.000 1.382 326 I CB -0.327 37.697 38.000 0.040 0.000 1.060 326 I HN 0.524 nan 8.210 nan 0.000 0.418 327 K N 0.735 121.142 120.400 0.011 0.000 2.009 327 K HA -0.189 4.131 4.320 0.000 0.000 0.210 327 K C 2.284 178.885 176.600 0.002 0.000 1.049 327 K CA 2.019 58.305 56.287 -0.001 0.000 0.929 327 K CB -0.039 32.456 32.500 -0.008 0.000 0.714 327 K HN 0.198 nan 8.250 nan 0.000 0.440 328 S N 0.633 116.337 115.700 0.007 0.000 2.356 328 S HA -0.152 4.318 4.470 0.000 0.000 0.223 328 S C 2.069 176.674 174.600 0.008 0.000 1.032 328 S CA 1.260 59.464 58.200 0.007 0.000 1.005 328 S CB -0.353 62.854 63.200 0.011 0.000 0.867 328 S HN 0.538 nan 8.310 nan 0.000 0.449 329 A N 1.259 124.086 122.820 0.011 0.000 1.858 329 A HA -0.060 4.261 4.320 0.000 0.000 0.216 329 A C 2.378 179.968 177.584 0.009 0.000 1.190 329 A CA 1.702 53.747 52.037 0.012 0.000 0.617 329 A CB -1.050 17.960 19.000 0.016 0.000 0.827 329 A HN 0.335 nan 8.150 nan 0.000 0.443 330 V N -0.186 119.732 119.914 0.007 0.000 2.343 330 V HA -0.223 3.898 4.120 0.000 0.000 0.247 330 V C 2.820 178.913 176.094 -0.000 0.000 1.051 330 V CA 2.303 64.605 62.300 0.003 0.000 1.036 330 V CB -0.874 30.946 31.823 -0.004 0.000 0.654 330 V HN 0.689 nan 8.190 nan 0.000 0.451 331 S N -0.407 115.292 115.700 -0.001 0.000 2.370 331 S HA -0.180 4.290 4.470 0.000 0.000 0.226 331 S C 1.935 176.536 174.600 0.001 0.000 1.033 331 S CA 1.815 60.014 58.200 -0.002 0.000 1.011 331 S CB -0.290 62.908 63.200 -0.002 0.000 0.852 331 S HN 0.519 nan 8.310 nan 0.000 0.457 332 L N 0.435 121.660 121.223 0.004 0.000 2.072 332 L HA -0.001 4.339 4.340 0.000 0.000 0.205 332 L C 2.475 179.349 176.870 0.006 0.000 1.079 332 L CA 0.801 55.644 54.840 0.005 0.000 0.752 332 L CB -0.501 41.561 42.059 0.006 0.000 0.906 332 L HN 0.351 nan 8.230 nan 0.000 0.436 333 L N 0.119 121.346 121.223 0.007 0.000 2.079 333 L HA -0.204 4.136 4.340 0.000 0.000 0.210 333 L C 2.620 179.495 176.870 0.009 0.000 1.081 333 L CA 1.683 56.529 54.840 0.010 0.000 0.752 333 L CB -0.603 41.464 42.059 0.012 0.000 0.896 333 L HN 0.086 nan 8.230 nan 0.000 0.433 334 R N -0.635 119.869 120.500 0.006 0.000 2.081 334 R HA -0.150 4.190 4.340 0.000 0.000 0.235 334 R C 2.285 178.589 176.300 0.006 0.000 1.131 334 R CA 1.723 57.826 56.100 0.005 0.000 0.960 334 R CB -0.077 30.223 30.300 0.000 0.000 0.856 334 R HN 0.337 nan 8.270 nan 0.000 0.436 335 K N -0.574 119.829 120.400 0.005 0.000 2.148 335 K HA -0.034 4.286 4.320 0.000 0.000 0.204 335 K C 1.959 178.563 176.600 0.006 0.000 1.050 335 K CA 1.135 57.425 56.287 0.005 0.000 0.942 335 K CB 0.012 32.514 32.500 0.004 0.000 0.724 335 K HN 0.164 nan 8.250 nan 0.000 0.446 336 A N 0.999 123.823 122.820 0.007 0.000 1.930 336 A HA -0.088 4.232 4.320 0.000 0.000 0.217 336 A C 1.930 179.520 177.584 0.009 0.000 1.175 336 A CA 1.192 53.234 52.037 0.008 0.000 0.627 336 A CB -0.384 18.621 19.000 0.008 0.000 0.815 336 A HN 0.169 nan 8.150 nan 0.000 0.443 337 L N -0.754 120.475 121.223 0.011 0.000 2.509 337 L HA 0.060 4.401 4.340 0.000 0.000 0.222 337 L C 0.941 177.819 176.870 0.013 0.000 1.123 337 L CA -0.078 54.770 54.840 0.013 0.000 0.856 337 L CB -0.247 41.822 42.059 0.016 0.000 0.985 337 L HN 0.234 nan 8.230 nan 0.000 0.456 338 K N 1.190 121.597 120.400 0.011 0.000 2.473 338 K HA 0.078 4.398 4.320 0.000 0.000 0.277 338 K C 1.131 177.738 176.600 0.012 0.000 1.052 338 K CA 1.181 57.475 56.287 0.011 0.000 1.114 338 K CB -0.008 32.497 32.500 0.009 0.000 0.869 338 K HN 0.235 nan 8.250 nan 0.000 0.481 339 G N 1.932 110.740 108.800 0.014 0.000 2.176 339 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 339 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 339 G C 0.222 175.131 174.900 0.015 0.000 0.979 339 G CA 0.041 45.149 45.100 0.013 0.000 0.641 339 G HN 0.983 nan 8.290 nan 0.000 0.530 340 A N 0.669 123.499 122.820 0.017 0.000 2.351 340 A HA 0.700 5.020 4.320 0.000 0.000 0.257 340 A C -1.128 176.470 177.584 0.023 0.000 1.087 340 A CA -0.579 51.468 52.037 0.018 0.000 0.798 340 A CB 0.002 19.012 19.000 0.017 0.000 1.033 340 A HN 0.228 nan 8.150 nan 0.000 0.488 341 P HA 0.102 nan 4.420 nan 0.000 0.267 341 P C -0.239 177.085 177.300 0.039 0.000 1.200 341 P CA 0.137 63.254 63.100 0.030 0.000 0.772 341 P CB 0.390 32.106 31.700 0.027 0.000 0.855 342 K N 1.218 121.647 120.400 0.047 0.000 2.180 342 K HA 0.433 4.753 4.320 0.000 0.000 0.251 342 K C 0.386 177.033 176.600 0.079 0.000 1.014 342 K CA -0.566 55.758 56.287 0.063 0.000 0.913 342 K CB 0.415 32.954 32.500 0.064 0.000 1.008 342 K HN 0.541 nan 8.250 nan 0.000 0.490 343 A N 1.720 124.605 122.820 0.108 0.000 2.555 343 A HA -0.079 4.241 4.320 0.000 0.000 0.233 343 A C 0.061 177.742 177.584 0.160 0.000 1.060 343 A CA -0.112 52.014 52.037 0.149 0.000 0.759 343 A CB 0.007 19.145 19.000 0.229 0.000 0.995 343 A HN 0.760 nan 8.150 nan 0.000 0.506 344 D N 1.518 122.019 120.400 0.169 0.000 2.581 344 D HA 0.155 4.796 4.640 0.000 0.000 0.238 344 D C 1.289 177.705 176.300 0.195 0.000 1.145 344 D CA 1.003 55.099 54.000 0.160 0.000 0.866 344 D CB 0.675 41.565 40.800 0.150 0.000 1.151 344 D HN 0.566 nan 8.370 nan 0.000 0.500 345 A N 4.436 127.331 122.820 0.126 0.000 1.972 345 A HA -0.204 4.117 4.320 0.000 0.000 0.219 345 A C 1.836 179.479 177.584 0.098 0.000 1.169 345 A CA 1.709 53.804 52.037 0.097 0.000 0.635 345 A CB -0.502 18.536 19.000 0.064 0.000 0.810 345 A HN 0.806 nan 8.150 nan 0.000 0.446 346 E N -1.456 118.817 120.200 0.123 0.000 2.427 346 E HA -0.158 4.192 4.350 0.000 0.000 0.196 346 E C 1.796 178.509 176.600 0.189 0.000 1.028 346 E CA 0.681 57.154 56.400 0.121 0.000 0.864 346 E CB -0.323 29.443 29.700 0.110 0.000 0.813 346 E HN 0.903 nan 8.360 nan 0.000 0.514 347 W N 2.777 124.101 121.300 0.041 0.000 2.574 347 W HA -0.078 4.582 4.660 0.000 0.000 0.282 347 W C 1.823 178.375 176.519 0.055 0.000 1.197 347 W CA 1.717 59.095 57.345 0.055 0.000 1.376 347 W CB -0.113 29.376 29.460 0.047 0.000 1.091 347 W HN 0.170 nan 8.180 nan 0.000 0.569 348 T N -1.300 113.193 114.554 -0.100 0.000 2.777 348 T HA -0.058 4.292 4.350 0.000 0.000 0.266 348 T C 2.054 176.647 174.700 -0.177 0.000 1.040 348 T CA 1.726 63.700 62.100 -0.211 0.000 1.141 348 T CB -1.213 67.646 68.868 -0.015 0.000 0.868 348 T HN 0.107 nan 8.240 nan 0.000 0.444 349 G N 0.983 109.734 108.800 -0.082 0.000 2.422 349 G HA2 0.164 4.124 3.960 0.000 0.000 0.218 349 G HA3 0.164 4.124 3.960 0.000 0.000 0.218 349 G C 1.874 176.713 174.900 -0.102 0.000 1.140 349 G CA 0.690 45.747 45.100 -0.071 0.000 0.775 349 G HN 0.735 nan 8.290 nan 0.000 0.545 350 A N 0.729 123.485 122.820 -0.107 0.000 1.898 350 A HA 0.123 4.443 4.320 0.000 0.000 0.216 350 A C 2.379 179.833 177.584 -0.217 0.000 1.181 350 A CA 1.104 53.071 52.037 -0.117 0.000 0.620 350 A CB -0.369 18.625 19.000 -0.010 0.000 0.819 350 A HN 0.341 nan 8.150 nan 0.000 0.442 351 L N -0.993 120.037 121.223 -0.323 0.000 2.141 351 L HA -0.133 4.207 4.340 0.000 0.000 0.209 351 L C 2.537 179.263 176.870 -0.241 0.000 1.094 351 L CA 1.532 56.171 54.840 -0.335 0.000 0.763 351 L CB -0.370 41.391 42.059 -0.496 0.000 0.908 351 L HN 0.312 nan 8.230 nan 0.000 0.437 352 K N 1.048 121.327 120.400 -0.201 0.000 2.025 352 K HA -0.085 4.235 4.320 0.000 0.000 0.207 352 K C 2.077 178.600 176.600 -0.129 0.000 1.049 352 K CA 1.606 57.807 56.287 -0.143 0.000 0.933 352 K CB -0.416 32.019 32.500 -0.108 0.000 0.714 352 K HN 0.164 nan 8.250 nan 0.000 0.438 353 A N 0.721 123.463 122.820 -0.130 0.000 1.908 353 A HA -0.203 4.117 4.320 0.000 0.000 0.218 353 A C 2.059 179.557 177.584 -0.144 0.000 1.181 353 A CA 2.154 54.119 52.037 -0.121 0.000 0.627 353 A CB -0.563 18.368 19.000 -0.115 0.000 0.818 353 A HN 0.323 nan 8.150 nan 0.000 0.445 354 K N -0.572 119.712 120.400 -0.193 0.000 2.063 354 K HA -0.069 4.251 4.320 0.000 0.000 0.208 354 K C 1.797 178.303 176.600 -0.156 0.000 1.048 354 K CA 1.450 57.608 56.287 -0.214 0.000 0.928 354 K CB -0.502 31.817 32.500 -0.301 0.000 0.713 354 K HN 0.271 nan 8.250 nan 0.000 0.442 355 V N 1.533 121.360 119.914 -0.145 0.000 2.343 355 V HA -0.258 3.862 4.120 0.000 0.000 0.247 355 V C 1.441 177.479 176.094 -0.092 0.000 1.051 355 V CA 1.962 64.192 62.300 -0.117 0.000 1.036 355 V CB -0.458 31.292 31.823 -0.121 0.000 0.654 355 V HN 0.331 nan 8.190 nan 0.000 0.451 356 D N 0.868 121.215 120.400 -0.089 0.000 2.078 356 D HA -0.109 4.532 4.640 0.000 0.000 0.193 356 D C 2.245 178.506 176.300 -0.066 0.000 0.990 356 D CA 1.747 55.705 54.000 -0.070 0.000 0.827 356 D CB -0.841 39.919 40.800 -0.066 0.000 0.975 356 D HN 0.437 nan 8.370 nan 0.000 0.451 357 G N 0.524 109.279 108.800 -0.075 0.000 2.450 357 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 357 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 357 G C 1.505 176.367 174.900 -0.064 0.000 1.130 357 G CA 0.615 45.674 45.100 -0.069 0.000 0.760 357 G HN 0.290 nan 8.290 nan 0.000 0.557 358 N N 0.110 118.766 118.700 -0.073 0.000 2.171 358 N HA -0.050 4.690 4.740 0.000 0.000 0.184 358 N C 2.171 177.652 175.510 -0.049 0.000 1.021 358 N CA 0.791 53.803 53.050 -0.064 0.000 0.854 358 N CB -0.095 38.348 38.487 -0.074 0.000 0.994 358 N HN 0.278 nan 8.380 nan 0.000 0.426 359 K N 1.002 121.372 120.400 -0.050 0.000 2.097 359 K HA 0.011 4.331 4.320 0.000 0.000 0.205 359 K C 2.113 178.695 176.600 -0.030 0.000 1.050 359 K CA 0.850 57.114 56.287 -0.038 0.000 0.938 359 K CB -0.049 32.427 32.500 -0.039 0.000 0.718 359 K HN 0.104 nan 8.250 nan 0.000 0.442 360 A N 1.644 124.444 122.820 -0.034 0.000 2.019 360 A HA -0.193 4.127 4.320 0.000 0.000 0.219 360 A C 1.975 179.544 177.584 -0.024 0.000 1.164 360 A CA 1.460 53.480 52.037 -0.028 0.000 0.644 360 A CB -0.245 18.736 19.000 -0.032 0.000 0.805 360 A HN 0.174 nan 8.150 nan 0.000 0.449 361 K N -1.087 119.297 120.400 -0.027 0.000 2.103 361 K HA -0.022 4.299 4.320 0.000 0.000 0.204 361 K C 1.846 178.437 176.600 -0.015 0.000 1.052 361 K CA 1.071 57.345 56.287 -0.022 0.000 0.945 361 K CB -0.183 32.301 32.500 -0.028 0.000 0.722 361 K HN 0.383 nan 8.250 nan 0.000 0.443 362 L N 0.779 121.992 121.223 -0.016 0.000 2.109 362 L HA -0.014 4.326 4.340 0.000 0.000 0.207 362 L C 2.036 178.904 176.870 -0.003 0.000 1.086 362 L CA 1.699 56.534 54.840 -0.008 0.000 0.760 362 L CB -0.570 41.484 42.059 -0.009 0.000 0.910 362 L HN 0.112 nan 8.230 nan 0.000 0.437 363 A N -0.353 122.463 122.820 -0.007 0.000 1.908 363 A HA -0.121 4.199 4.320 0.000 0.000 0.218 363 A C 2.345 179.928 177.584 -0.002 0.000 1.181 363 A CA 1.630 53.665 52.037 -0.004 0.000 0.627 363 A CB -1.597 17.399 19.000 -0.008 0.000 0.818 363 A HN 0.522 nan 8.150 nan 0.000 0.445 364 G N -0.396 108.401 108.800 -0.004 0.000 2.422 364 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 364 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 364 G C 1.665 176.566 174.900 0.002 0.000 1.146 364 G CA 1.059 46.157 45.100 -0.003 0.000 0.769 364 G HN 0.595 nan 8.290 nan 0.000 0.547 365 K N -0.303 120.100 120.400 0.005 0.000 2.062 365 K HA 0.117 4.437 4.320 0.000 0.000 0.205 365 K C 2.601 179.210 176.600 0.015 0.000 1.051 365 K CA 0.920 57.214 56.287 0.012 0.000 0.941 365 K CB -0.221 32.288 32.500 0.016 0.000 0.719 365 K HN 0.294 nan 8.250 nan 0.000 0.440 366 M N 0.219 119.827 119.600 0.014 0.000 2.229 366 M HA -0.113 4.367 4.480 0.000 0.000 0.264 366 M C 2.165 178.471 176.300 0.010 0.000 1.063 366 M CA 1.238 56.548 55.300 0.016 0.000 1.114 366 M CB -0.218 32.392 32.600 0.016 0.000 1.387 366 M HN 0.065 nan 8.290 nan 0.000 0.420 367 T N 0.378 114.936 114.554 0.007 0.000 3.067 367 T HA 0.249 4.599 4.350 0.000 0.000 0.261 367 T C 0.668 175.370 174.700 0.003 0.000 1.110 367 T CA 0.220 62.323 62.100 0.004 0.000 1.113 367 T CB -0.070 68.799 68.868 0.002 0.000 0.917 367 T HN 0.353 nan 8.240 nan 0.000 0.499 368 A N 1.023 123.846 122.820 0.004 0.000 2.327 368 A HA 0.481 4.801 4.320 0.000 0.000 0.255 368 A C 0.137 177.722 177.584 0.002 0.000 1.099 368 A CA -0.413 51.626 52.037 0.003 0.000 0.801 368 A CB 0.247 19.250 19.000 0.005 0.000 1.062 368 A HN 0.547 nan 8.150 nan 0.000 0.496 369 E N -0.616 119.584 120.200 0.001 0.000 2.183 369 E HA 0.547 4.897 4.350 0.000 0.000 0.271 369 E C -0.712 175.887 176.600 -0.002 0.000 0.919 369 E CA -0.458 55.941 56.400 -0.002 0.000 0.781 369 E CB 1.309 31.008 29.700 -0.002 0.000 1.140 369 E HN 0.783 nan 8.360 nan 0.000 0.402 370 T N 1.210 115.761 114.554 -0.006 0.000 2.906 370 T HA 0.559 4.909 4.350 0.000 0.000 0.295 370 T C -2.533 172.162 174.700 -0.009 0.000 1.075 370 T CA -1.875 60.221 62.100 -0.007 0.000 1.005 370 T CB 1.238 70.099 68.868 -0.013 0.000 1.136 370 T HN 0.238 nan 8.240 nan 0.000 0.498 371 P HA 0.212 nan 4.420 nan 0.000 0.269 371 P C -0.158 177.136 177.300 -0.011 0.000 1.211 371 P CA -0.269 62.826 63.100 -0.008 0.000 0.781 371 P CB 0.282 31.979 31.700 -0.006 0.000 0.877 372 S N 0.970 116.665 115.700 -0.010 0.000 2.516 372 S HA 0.375 4.845 4.470 0.000 0.000 0.282 372 S C 1.368 175.961 174.600 -0.013 0.000 1.286 372 S CA 0.725 58.919 58.200 -0.011 0.000 1.066 372 S CB -1.137 62.058 63.200 -0.008 0.000 0.884 372 S HN 0.875 nan 8.310 nan 0.000 0.491 373 G N 4.357 113.147 108.800 -0.017 0.000 2.179 373 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 373 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 373 G C 0.204 175.089 174.900 -0.024 0.000 0.977 373 G CA 0.495 45.584 45.100 -0.018 0.000 0.641 373 G HN 0.710 nan 8.290 nan 0.000 0.533 374 M N 0.595 120.179 119.600 -0.027 0.000 3.124 374 M HA 0.421 4.901 4.480 0.000 0.000 0.298 374 M C 0.506 176.781 176.300 -0.042 0.000 1.403 374 M CA -0.195 55.087 55.300 -0.031 0.000 0.651 374 M CB 0.573 33.163 32.600 -0.016 0.000 1.412 374 M HN 0.142 nan 8.290 nan 0.000 0.477 375 M N 1.823 121.386 119.600 -0.062 0.000 2.245 375 M HA 0.116 4.596 4.480 0.000 0.000 0.330 375 M C 0.569 176.801 176.300 -0.113 0.000 1.098 375 M CA 0.322 55.576 55.300 -0.077 0.000 1.172 375 M CB 0.379 32.924 32.600 -0.091 0.000 1.467 375 M HN 0.426 nan 8.290 nan 0.000 0.454 376 N N 0.274 118.922 118.700 -0.086 0.000 2.604 376 N HA 0.177 4.917 4.740 0.000 0.000 0.297 376 N C -0.111 175.318 175.510 -0.134 0.000 1.266 376 N CA -0.325 52.674 53.050 -0.086 0.000 0.961 376 N CB 0.202 38.703 38.487 0.024 0.000 1.166 376 N HN 0.496 nan 8.380 nan 0.000 0.601 377 Y N -1.116 119.190 120.300 0.010 0.000 2.373 377 Y HA 0.041 4.591 4.550 0.000 0.000 0.293 377 Y C 2.306 178.210 175.900 0.006 0.000 1.129 377 Y CA 0.961 59.067 58.100 0.010 0.000 1.226 377 Y CB -0.013 38.455 38.460 0.014 0.000 1.000 377 Y HN 0.461 nan 8.280 nan 0.000 0.549 378 S N 0.478 116.258 115.700 0.134 0.000 2.345 378 S HA -0.164 4.306 4.470 0.000 0.000 0.219 378 S C 1.875 176.501 174.600 0.043 0.000 1.031 378 S CA 1.444 59.691 58.200 0.078 0.000 0.984 378 S CB -0.463 62.772 63.200 0.057 0.000 0.874 378 S HN 0.664 nan 8.310 nan 0.000 0.451 379 N N 2.110 120.824 118.700 0.023 0.000 2.331 379 N HA -0.058 4.682 4.740 0.000 0.000 0.180 379 N C 1.546 177.053 175.510 -0.005 0.000 1.019 379 N CA 1.551 54.605 53.050 0.006 0.000 0.881 379 N CB -0.838 37.648 38.487 -0.001 0.000 0.972 379 N HN 0.463 nan 8.380 nan 0.000 0.435 380 S N 1.262 116.951 115.700 -0.019 0.000 2.345 380 S HA 0.024 4.494 4.470 0.000 0.000 0.219 380 S C 1.992 176.587 174.600 -0.008 0.000 1.031 380 S CA 0.599 58.778 58.200 -0.035 0.000 0.984 380 S CB -0.930 62.220 63.200 -0.084 0.000 0.874 380 S HN 0.263 nan 8.310 nan 0.000 0.451 381 L N 1.648 122.884 121.223 0.023 0.000 2.552 381 L HA 0.185 4.525 4.340 0.000 0.000 0.227 381 L C 2.674 179.569 176.870 0.040 0.000 1.146 381 L CA 0.509 55.375 54.840 0.043 0.000 0.858 381 L CB -0.846 41.262 42.059 0.082 0.000 0.969 381 L HN 0.538 nan 8.230 nan 0.000 0.451 382 G N -0.244 108.576 108.800 0.032 0.000 2.443 382 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 382 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 382 G C 1.533 176.454 174.900 0.034 0.000 1.131 382 G CA 0.584 45.702 45.100 0.031 0.000 0.775 382 G HN 0.193 nan 8.290 nan 0.000 0.547 383 V N 0.608 120.538 119.914 0.027 0.000 2.323 383 V HA -0.130 3.990 4.120 0.000 0.000 0.244 383 V C 2.974 179.106 176.094 0.064 0.000 1.041 383 V CA 1.376 63.695 62.300 0.033 0.000 1.025 383 V CB -0.220 31.603 31.823 -0.001 0.000 0.656 383 V HN 0.246 nan 8.190 nan 0.000 0.451 384 V N 0.427 120.369 119.914 0.046 0.000 2.515 384 V HA -0.235 3.886 4.120 0.000 0.000 0.250 384 V C 2.521 178.682 176.094 0.113 0.000 1.058 384 V CA 2.198 64.541 62.300 0.071 0.000 1.064 384 V CB -0.929 30.916 31.823 0.036 0.000 0.675 384 V HN 0.529 nan 8.190 nan 0.000 0.461 385 R N 0.482 121.030 120.500 0.080 0.000 2.080 385 R HA -0.208 4.132 4.340 0.000 0.000 0.236 385 R C 2.056 178.400 176.300 0.074 0.000 1.137 385 R CA 2.281 58.423 56.100 0.069 0.000 0.943 385 R CB -0.427 29.901 30.300 0.048 0.000 0.846 385 R HN 0.463 nan 8.270 nan 0.000 0.431 386 D N -0.200 120.247 120.400 0.077 0.000 2.117 386 D HA -0.175 4.465 4.640 0.000 0.000 0.197 386 D C 1.655 178.003 176.300 0.080 0.000 0.987 386 D CA 1.072 55.111 54.000 0.064 0.000 0.829 386 D CB -0.323 40.512 40.800 0.059 0.000 0.961 386 D HN 0.197 nan 8.370 nan 0.000 0.460 387 F N 1.071 121.019 119.950 -0.004 0.000 2.095 387 F HA -0.190 4.337 4.527 0.000 0.000 0.298 387 F C 2.275 178.076 175.800 0.002 0.000 1.104 387 F CA 1.208 59.205 58.000 -0.005 0.000 1.232 387 F CB -0.060 38.933 39.000 -0.011 0.000 0.987 387 F HN -0.162 nan 8.300 nan 0.000 0.475 388 M N -0.368 119.327 119.600 0.157 0.000 2.374 388 M HA -0.113 4.367 4.480 0.000 0.000 0.264 388 M C 2.206 178.503 176.300 -0.005 0.000 1.067 388 M CA 1.155 56.503 55.300 0.079 0.000 1.103 388 M CB -1.197 31.473 32.600 0.117 0.000 1.402 388 M HN 0.267 nan 8.290 nan 0.000 0.444 389 L N -0.546 120.670 121.223 -0.012 0.000 2.109 389 L HA -0.107 4.233 4.340 0.000 0.000 0.207 389 L C 2.543 179.371 176.870 -0.069 0.000 1.086 389 L CA 1.059 55.883 54.840 -0.026 0.000 0.760 389 L CB -0.634 41.418 42.059 -0.011 0.000 0.910 389 L HN 0.241 nan 8.230 nan 0.000 0.437 390 A N -0.918 121.824 122.820 -0.130 0.000 2.021 390 A HA 0.010 4.330 4.320 0.000 0.000 0.216 390 A C 0.909 178.356 177.584 -0.228 0.000 1.163 390 A CA 0.650 52.583 52.037 -0.173 0.000 0.676 390 A CB -0.025 18.851 19.000 -0.207 0.000 0.818 390 A HN 0.395 nan 8.150 nan 0.000 0.453 391 N N 0.123 118.644 118.700 -0.299 0.000 2.757 391 N HA 0.170 4.911 4.740 0.000 0.000 0.296 391 N C -2.429 173.018 175.510 -0.104 0.000 1.874 391 N CA -0.934 51.954 53.050 -0.270 0.000 0.885 391 N CB 1.140 39.292 38.487 -0.557 0.000 1.242 391 N HN 0.288 nan 8.380 nan 0.000 0.488 392 P HA -0.049 nan 4.420 nan 0.000 0.229 392 P C 0.337 177.644 177.300 0.011 0.000 1.160 392 P CA 0.834 63.929 63.100 -0.008 0.000 0.777 392 P CB 0.407 32.103 31.700 -0.007 0.000 0.814 393 D N 0.502 120.904 120.400 0.003 0.000 3.032 393 D HA 0.216 4.857 4.640 0.000 0.000 0.241 393 D C -0.188 176.133 176.300 0.034 0.000 1.196 393 D CA -0.011 53.997 54.000 0.014 0.000 0.927 393 D CB -1.182 39.621 40.800 0.005 0.000 1.129 393 D HN 0.164 nan 8.370 nan 0.000 0.458 394 I N -0.061 120.540 120.570 0.051 0.000 2.619 394 I HA 0.170 4.340 4.170 0.000 0.000 0.292 394 I C 0.040 176.199 176.117 0.071 0.000 1.100 394 I CA -0.910 60.435 61.300 0.075 0.000 1.043 394 I CB 2.236 40.309 38.000 0.122 0.000 1.239 394 I HN -0.234 nan 8.210 nan 0.000 0.420 395 S N 5.047 120.786 115.700 0.066 0.000 2.528 395 S HA 0.366 4.836 4.470 0.000 0.000 0.277 395 S C -0.429 174.216 174.600 0.075 0.000 1.297 395 S CA -0.318 57.919 58.200 0.063 0.000 1.052 395 S CB 0.731 63.961 63.200 0.051 0.000 0.917 395 S HN 0.340 nan 8.310 nan 0.000 0.492 396 L N 6.002 127.272 121.223 0.078 0.000 2.301 396 L HA 0.463 4.803 4.340 0.000 0.000 0.278 396 L C -0.817 176.109 176.870 0.092 0.000 1.022 396 L CA -0.270 54.619 54.840 0.082 0.000 0.854 396 L CB 0.726 42.833 42.059 0.080 0.000 1.226 396 L HN 0.399 nan 8.230 nan 0.000 0.429 397 V N 5.275 125.249 119.914 0.101 0.000 2.546 397 V HA 0.419 4.539 4.120 0.000 0.000 0.284 397 V C 0.055 176.206 176.094 0.095 0.000 1.050 397 V CA -0.510 61.870 62.300 0.132 0.000 0.981 397 V CB 1.374 33.289 31.823 0.153 0.000 0.990 397 V HN 0.867 nan 8.190 nan 0.000 0.474 398 N N 3.323 122.076 118.700 0.089 0.000 2.493 398 N HA 0.432 5.172 4.740 0.000 0.000 0.279 398 N C -1.584 173.941 175.510 0.025 0.000 1.082 398 N CA -0.458 52.626 53.050 0.056 0.000 0.963 398 N CB 2.197 40.721 38.487 0.061 0.000 1.627 398 N HN 0.966 nan 8.380 nan 0.000 0.499 399 E N 2.200 122.405 120.200 0.008 0.000 2.390 399 E HA 0.711 5.062 4.350 0.000 0.000 0.280 399 E C -0.568 176.031 176.600 -0.001 0.000 0.992 399 E CA -1.018 55.366 56.400 -0.025 0.000 0.790 399 E CB 2.097 31.735 29.700 -0.103 0.000 1.248 399 E HN 0.697 nan 8.360 nan 0.000 0.447 400 G N -0.110 108.687 108.800 -0.004 0.000 2.350 400 G HA2 0.413 4.373 3.960 0.000 0.000 0.282 400 G HA3 0.413 4.373 3.960 0.000 0.000 0.282 400 G C -0.315 174.613 174.900 0.048 0.000 1.314 400 G CA -0.049 45.069 45.100 0.031 0.000 0.915 400 G HN 0.861 nan 8.290 nan 0.000 0.499 401 A N -0.577 122.297 122.820 0.090 0.000 2.383 401 A HA 0.401 4.721 4.320 0.000 0.000 0.225 401 A C 1.915 179.495 177.584 -0.007 0.000 1.946 401 A CA 1.279 53.376 52.037 0.099 0.000 0.739 401 A CB -0.625 18.543 19.000 0.280 0.000 1.405 401 A HN 0.639 nan 8.150 nan 0.000 0.548 402 N N 0.733 119.392 118.700 -0.070 0.000 2.104 402 N HA -0.170 4.571 4.740 0.000 0.000 0.190 402 N C 1.917 177.223 175.510 -0.340 0.000 1.024 402 N CA 1.434 54.267 53.050 -0.360 0.000 0.853 402 N CB -0.326 37.732 38.487 -0.714 0.000 1.008 402 N HN 0.497 nan 8.380 nan 0.000 0.424 403 A N 1.449 124.239 122.820 -0.051 0.000 1.940 403 A HA -0.129 4.191 4.320 0.000 0.000 0.219 403 A C 2.242 179.860 177.584 0.056 0.000 1.176 403 A CA 1.034 53.148 52.037 0.127 0.000 0.631 403 A CB -0.554 18.549 19.000 0.172 0.000 0.814 403 A HN 0.238 nan 8.150 nan 0.000 0.446 404 L N -0.276 120.960 121.223 0.021 0.000 2.034 404 L HA -0.058 4.282 4.340 0.000 0.000 0.203 404 L C 1.739 178.609 176.870 0.000 0.000 1.074 404 L CA 2.456 57.307 54.840 0.019 0.000 0.748 404 L CB -0.632 41.440 42.059 0.021 0.000 0.905 404 L HN 0.278 nan 8.230 nan 0.000 0.439 405 D N -0.100 120.283 120.400 -0.029 0.000 2.104 405 D HA -0.179 4.461 4.640 0.000 0.000 0.194 405 D C 1.921 178.196 176.300 -0.042 0.000 0.994 405 D CA 1.366 55.342 54.000 -0.040 0.000 0.830 405 D CB -0.325 40.436 40.800 -0.065 0.000 0.959 405 D HN 0.410 nan 8.370 nan 0.000 0.452 406 N N -0.053 118.608 118.700 -0.065 0.000 2.188 406 N HA -0.073 4.667 4.740 0.000 0.000 0.184 406 N C 1.765 177.290 175.510 0.025 0.000 1.018 406 N CA 0.931 53.965 53.050 -0.027 0.000 0.858 406 N CB -0.354 38.110 38.487 -0.038 0.000 0.989 406 N HN 0.174 nan 8.380 nan 0.000 0.426 407 T N 1.154 115.732 114.554 0.039 0.000 2.746 407 T HA -0.106 4.244 4.350 0.000 0.000 0.267 407 T C 1.959 176.680 174.700 0.035 0.000 1.039 407 T CA 0.791 62.921 62.100 0.050 0.000 1.142 407 T CB 0.040 68.943 68.868 0.058 0.000 0.866 407 T HN 0.282 nan 8.240 nan 0.000 0.444 408 R N 0.516 121.029 120.500 0.022 0.000 2.091 408 R HA -0.048 4.292 4.340 0.000 0.000 0.238 408 R C 2.498 178.803 176.300 0.009 0.000 1.136 408 R CA 1.531 57.640 56.100 0.016 0.000 0.959 408 R CB -0.313 29.989 30.300 0.003 0.000 0.856 408 R HN 0.397 nan 8.270 nan 0.000 0.437 409 M N -0.106 119.495 119.600 0.001 0.000 2.123 409 M HA -0.106 4.375 4.480 0.000 0.000 0.263 409 M C 1.798 178.101 176.300 0.005 0.000 1.069 409 M CA 1.681 56.978 55.300 -0.005 0.000 1.133 409 M CB 0.090 32.683 32.600 -0.011 0.000 1.356 409 M HN 0.204 nan 8.290 nan 0.000 0.415 410 I N -0.502 120.079 120.570 0.019 0.000 2.385 410 I HA -0.045 4.125 4.170 0.000 0.000 0.244 410 I C 0.453 176.589 176.117 0.031 0.000 1.089 410 I CA 0.021 61.336 61.300 0.026 0.000 1.410 410 I CB 0.202 38.225 38.000 0.039 0.000 1.117 410 I HN -0.088 nan 8.210 nan 0.000 0.429 411 V N 3.392 123.330 119.914 0.040 0.000 2.397 411 V HA 0.007 4.127 4.120 0.000 0.000 0.262 411 V C -0.545 175.575 176.094 0.045 0.000 1.047 411 V CA -0.065 62.264 62.300 0.048 0.000 1.003 411 V CB -0.323 31.535 31.823 0.057 0.000 1.037 411 V HN 0.165 nan 8.190 nan 0.000 0.480 412 D N 5.669 126.094 120.400 0.042 0.000 2.390 412 D HA 0.244 4.884 4.640 0.000 0.000 0.249 412 D C 0.080 176.411 176.300 0.051 0.000 1.144 412 D CA 0.017 54.042 54.000 0.042 0.000 0.880 412 D CB 1.004 41.825 40.800 0.036 0.000 1.182 412 D HN 0.243 nan 8.370 nan 0.000 0.451 413 M N 2.864 122.499 119.600 0.058 0.000 2.129 413 M HA 0.202 4.682 4.480 0.000 0.000 0.348 413 M C 0.879 177.217 176.300 0.063 0.000 1.116 413 M CA -0.296 55.041 55.300 0.061 0.000 1.022 413 M CB 1.261 33.902 32.600 0.068 0.000 1.599 413 M HN 0.288 nan 8.290 nan 0.000 0.449 414 L N 1.085 122.338 121.223 0.051 0.000 2.585 414 L HA 0.212 4.552 4.340 0.000 0.000 0.226 414 L C 0.543 177.439 176.870 0.042 0.000 1.113 414 L CA 0.453 55.323 54.840 0.049 0.000 0.876 414 L CB 0.055 42.133 42.059 0.032 0.000 1.072 414 L HN 0.631 nan 8.230 nan 0.000 0.468 415 K N 0.287 120.710 120.400 0.039 0.000 2.385 415 K HA 0.463 4.783 4.320 0.000 0.000 0.248 415 K C -2.618 174.001 176.600 0.032 0.000 0.955 415 K CA -1.834 54.470 56.287 0.027 0.000 0.816 415 K CB 2.522 35.033 32.500 0.018 0.000 1.250 415 K HN -0.309 nan 8.250 nan 0.000 0.434 416 P HA 0.237 nan 4.420 nan 0.000 0.281 416 P C -1.037 176.270 177.300 0.012 0.000 1.249 416 P CA -0.330 62.780 63.100 0.017 0.000 0.810 416 P CB 0.677 32.369 31.700 -0.013 0.000 1.008 417 R N -0.424 120.105 120.500 0.048 0.000 3.758 417 R HA -0.171 4.169 4.340 0.000 0.000 0.299 417 R C 0.842 177.190 176.300 0.081 0.000 1.182 417 R CA 0.618 56.754 56.100 0.060 0.000 0.809 417 R CB -1.283 28.926 30.300 -0.153 0.000 1.249 417 R HN 0.476 nan 8.270 nan 0.000 0.497 418 K N 0.481 120.931 120.400 0.083 0.000 2.214 418 K HA 0.068 4.388 4.320 0.000 0.000 0.201 418 K C 0.962 177.612 176.600 0.084 0.000 1.049 418 K CA 0.280 56.608 56.287 0.069 0.000 0.978 418 K CB 0.120 32.654 32.500 0.057 0.000 0.842 418 K HN 0.205 nan 8.250 nan 0.000 0.474 419 R N 1.914 122.472 120.500 0.096 0.000 2.316 419 R HA 0.187 4.527 4.340 0.000 0.000 0.314 419 R C -0.788 175.562 176.300 0.083 0.000 1.069 419 R CA 0.061 56.214 56.100 0.089 0.000 0.959 419 R CB 0.023 30.372 30.300 0.082 0.000 0.987 419 R HN -0.019 nan 8.270 nan 0.000 0.446 420 L N 5.603 126.878 121.223 0.086 0.000 2.372 420 L HA 0.394 4.734 4.340 0.000 0.000 0.273 420 L C -0.765 176.246 176.870 0.235 0.000 0.989 420 L CA -0.954 53.937 54.840 0.085 0.000 0.841 420 L CB 1.423 43.482 42.059 -0.001 0.000 1.225 420 L HN 0.752 nan 8.230 nan 0.000 0.414 421 D N 0.251 120.783 120.400 0.221 0.000 2.727 421 D HA 0.294 4.934 4.640 0.000 0.000 0.264 421 D C 0.696 177.088 176.300 0.154 0.000 1.101 421 D CA -0.730 53.366 54.000 0.159 0.000 1.122 421 D CB 0.889 41.741 40.800 0.087 0.000 1.390 421 D HN 0.104 nan 8.370 nan 0.000 0.606 422 S N -1.150 114.582 115.700 0.053 0.000 2.419 422 S HA 0.236 4.706 4.470 0.000 0.000 0.235 422 S C 1.310 175.984 174.600 0.124 0.000 1.019 422 S CA 1.191 59.399 58.200 0.013 0.000 0.982 422 S CB -1.074 62.129 63.200 0.005 0.000 0.789 422 S HN 1.004 nan 8.310 nan 0.000 0.490 423 G N 0.511 109.393 108.800 0.137 0.000 2.593 423 G HA2 -0.294 3.666 3.960 0.000 0.000 0.237 423 G HA3 -0.294 3.666 3.960 0.000 0.000 0.237 423 G C 0.627 175.614 174.900 0.145 0.000 1.312 423 G CA 0.112 45.277 45.100 0.109 0.000 0.896 423 G HN 0.218 nan 8.290 nan 0.000 0.574 424 T N -0.342 114.249 114.554 0.061 0.000 2.788 424 T HA -0.069 4.281 4.350 0.000 0.000 0.268 424 T C 1.615 176.617 174.700 0.504 0.000 1.044 424 T CA 2.286 64.498 62.100 0.187 0.000 1.139 424 T CB -0.118 68.709 68.868 -0.069 0.000 0.867 424 T HN 0.426 nan 8.240 nan 0.000 0.454 425 W N 1.035 122.438 121.300 0.171 0.000 3.290 425 W HA 0.447 5.108 4.660 0.000 0.000 0.287 425 W C 1.543 178.083 176.519 0.035 0.000 1.288 425 W CA -0.474 56.920 57.345 0.082 0.000 1.725 425 W CB -0.897 28.596 29.460 0.054 0.000 1.103 425 W HN 0.396 nan 8.180 nan 0.000 0.670 426 G N 1.511 110.503 108.800 0.321 0.000 2.323 426 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 426 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 426 G C -0.071 174.835 174.900 0.010 0.000 1.040 426 G CA 0.140 45.343 45.100 0.171 0.000 0.942 426 G HN -0.019 nan 8.290 nan 0.000 0.506 427 V N 2.192 122.099 119.914 -0.012 0.000 2.446 427 V HA 0.259 4.379 4.120 0.000 0.000 0.276 427 V C 1.030 176.904 176.094 -0.367 0.000 1.030 427 V CA -0.140 62.041 62.300 -0.198 0.000 1.033 427 V CB 0.972 32.631 31.823 -0.273 0.000 0.993 427 V HN 0.423 nan 8.190 nan 0.000 0.477 428 M N 4.342 123.626 119.600 -0.527 0.000 2.162 428 M HA 0.446 4.926 4.480 0.000 0.000 0.356 428 M C 1.119 176.913 176.300 -0.844 0.000 1.303 428 M CA 0.351 55.190 55.300 -0.768 0.000 1.116 428 M CB 0.028 31.893 32.600 -1.225 0.000 1.632 428 M HN 0.941 nan 8.290 nan 0.000 0.469 429 G N 3.069 111.565 108.800 -0.508 0.000 2.485 429 G HA2 -0.182 3.778 3.960 0.000 0.000 0.181 429 G HA3 -0.182 3.778 3.960 0.000 0.000 0.181 429 G C 0.389 175.065 174.900 -0.374 0.000 0.999 429 G CA 0.140 45.114 45.100 -0.210 0.000 0.721 429 G HN 0.676 nan 8.290 nan 0.000 0.486 430 I N 0.896 120.988 120.570 -0.796 0.000 3.111 430 I HA 0.423 4.593 4.170 0.000 0.000 0.272 430 I C 2.184 177.905 176.117 -0.660 0.000 1.268 430 I CA 1.241 61.862 61.300 -1.131 0.000 1.467 430 I CB -0.937 36.047 38.000 -1.693 0.000 1.087 430 I HN 0.128 nan 8.210 nan 0.000 0.467 431 G N 1.541 110.137 108.800 -0.340 0.000 2.545 431 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 431 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 431 G C 1.439 176.340 174.900 0.000 0.000 1.218 431 G CA 1.439 46.465 45.100 -0.124 0.000 0.787 431 G HN 0.334 nan 8.290 nan 0.000 0.571 432 M N 0.967 120.555 119.600 -0.020 0.000 2.288 432 M HA 0.120 4.600 4.480 0.000 0.000 0.266 432 M C 2.830 179.226 176.300 0.160 0.000 1.072 432 M CA 1.012 56.342 55.300 0.050 0.000 1.132 432 M CB -1.493 31.084 32.600 -0.038 0.000 1.386 432 M HN 0.286 nan 8.290 nan 0.000 0.432 433 G N -0.545 108.387 108.800 0.219 0.000 2.421 433 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 433 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 433 G C 1.352 176.432 174.900 0.300 0.000 1.171 433 G CA 0.514 45.819 45.100 0.341 0.000 0.775 433 G HN 0.265 nan 8.290 nan 0.000 0.543 434 Y N 0.733 121.065 120.300 0.053 0.000 2.165 434 Y HA -0.138 4.413 4.550 0.000 0.000 0.286 434 Y C 3.174 179.084 175.900 0.016 0.000 1.155 434 Y CA 0.118 58.226 58.100 0.013 0.000 1.164 434 Y CB -1.089 37.373 38.460 0.004 0.000 0.978 434 Y HN 0.225 nan 8.280 nan 0.000 0.513 435 C N -1.241 118.180 119.300 0.203 0.000 2.432 435 C HA -0.137 4.323 4.460 0.000 0.000 0.277 435 C C 2.880 177.917 174.990 0.078 0.000 1.249 435 C CA 1.017 60.109 59.018 0.123 0.000 1.725 435 C CB -1.233 26.576 27.740 0.115 0.000 2.028 435 C HN 0.328 nan 8.230 nan 0.000 0.477 436 V N 1.160 121.125 119.914 0.085 0.000 2.427 436 V HA -0.165 3.955 4.120 0.000 0.000 0.248 436 V C 2.626 178.679 176.094 -0.068 0.000 1.051 436 V CA 2.186 64.486 62.300 0.000 0.000 1.048 436 V CB -1.185 30.655 31.823 0.027 0.000 0.666 436 V HN 0.608 nan 8.190 nan 0.000 0.456 437 A N -0.018 122.774 122.820 -0.047 0.000 1.872 437 A HA 0.028 4.348 4.320 0.000 0.000 0.214 437 A C 2.445 180.010 177.584 -0.031 0.000 1.187 437 A CA 1.674 53.653 52.037 -0.097 0.000 0.614 437 A CB -0.826 18.003 19.000 -0.286 0.000 0.826 437 A HN 0.523 nan 8.150 nan 0.000 0.442 438 A N 0.132 122.934 122.820 -0.029 0.000 1.917 438 A HA 0.056 4.377 4.320 0.000 0.000 0.219 438 A C 2.504 180.096 177.584 0.013 0.000 1.182 438 A CA 2.424 54.455 52.037 -0.010 0.000 0.633 438 A CB -1.078 17.925 19.000 0.006 0.000 0.819 438 A HN 1.077 nan 8.150 nan 0.000 0.448 439 A N -0.336 122.495 122.820 0.017 0.000 1.877 439 A HA 0.160 4.480 4.320 0.000 0.000 0.216 439 A C 2.528 180.131 177.584 0.031 0.000 1.186 439 A CA 2.226 54.281 52.037 0.029 0.000 0.620 439 A CB -1.049 17.971 19.000 0.033 0.000 0.822 439 A HN 1.108 nan 8.150 nan 0.000 0.443 440 A N -0.254 122.564 122.820 -0.004 0.000 1.898 440 A HA 0.042 4.362 4.320 0.000 0.000 0.216 440 A C 2.294 179.932 177.584 0.090 0.000 1.181 440 A CA 2.130 54.190 52.037 0.038 0.000 0.620 440 A CB -1.038 17.896 19.000 -0.111 0.000 0.819 440 A HN 1.168 nan 8.150 nan 0.000 0.442 441 V N -2.295 117.664 119.914 0.075 0.000 2.788 441 V HA -0.056 4.065 4.120 0.000 0.000 0.251 441 V C 2.216 178.334 176.094 0.041 0.000 1.068 441 V CA 2.211 64.553 62.300 0.070 0.000 1.090 441 V CB -1.230 30.631 31.823 0.064 0.000 0.710 441 V HN 0.636 nan 8.190 nan 0.000 0.467 442 T N -2.808 111.766 114.554 0.032 0.000 3.044 442 T HA 0.297 4.647 4.350 0.000 0.000 0.255 442 T C 1.826 176.546 174.700 0.034 0.000 1.073 442 T CA 0.970 63.084 62.100 0.024 0.000 1.125 442 T CB -0.195 68.685 68.868 0.019 0.000 0.908 442 T HN 1.653 nan 8.240 nan 0.000 0.480 443 G N 1.622 110.450 108.800 0.047 0.000 2.225 443 G HA2 -0.252 3.708 3.960 0.000 0.000 0.267 443 G HA3 -0.252 3.708 3.960 0.000 0.000 0.267 443 G C -0.101 174.829 174.900 0.050 0.000 1.024 443 G CA 0.714 45.846 45.100 0.053 0.000 0.784 443 G HN 0.743 nan 8.290 nan 0.000 0.507 444 K N -0.589 119.840 120.400 0.048 0.000 2.409 444 K HA 0.607 4.927 4.320 0.000 0.000 0.252 444 K C -2.716 173.920 176.600 0.059 0.000 1.036 444 K CA -2.288 54.029 56.287 0.050 0.000 0.871 444 K CB 1.953 34.477 32.500 0.041 0.000 1.374 444 K HN -0.049 nan 8.250 nan 0.000 0.459 445 P HA 0.164 nan 4.420 nan 0.000 0.274 445 P C -1.177 176.168 177.300 0.076 0.000 1.237 445 P CA -0.516 62.631 63.100 0.078 0.000 0.793 445 P CB 0.622 32.381 31.700 0.099 0.000 0.977 446 V N 2.087 122.045 119.914 0.073 0.000 2.709 446 V HA 0.460 4.580 4.120 0.000 0.000 0.308 446 V C -0.016 176.114 176.094 0.062 0.000 1.062 446 V CA -0.503 61.839 62.300 0.070 0.000 0.901 446 V CB 1.863 33.727 31.823 0.068 0.000 1.003 446 V HN 0.360 nan 8.190 nan 0.000 0.425 447 I N 3.049 123.655 120.570 0.061 0.000 2.433 447 I HA 0.778 4.948 4.170 0.000 0.000 0.292 447 I C 0.127 176.271 176.117 0.045 0.000 1.001 447 I CA -0.621 60.700 61.300 0.034 0.000 1.119 447 I CB 2.001 40.015 38.000 0.023 0.000 1.289 447 I HN 0.722 nan 8.210 nan 0.000 0.438 448 A N 6.281 129.121 122.820 0.034 0.000 2.303 448 A HA 0.718 5.038 4.320 0.000 0.000 0.320 448 A C -0.709 176.888 177.584 0.021 0.000 1.192 448 A CA -0.498 51.567 52.037 0.046 0.000 0.821 448 A CB 1.133 20.172 19.000 0.064 0.000 1.188 448 A HN 0.444 nan 8.150 nan 0.000 0.492 449 V N 4.087 124.019 119.914 0.031 0.000 2.304 449 V HA 0.299 4.419 4.120 0.000 0.000 0.269 449 V C -0.341 175.772 176.094 0.031 0.000 1.036 449 V CA -0.385 61.928 62.300 0.023 0.000 0.840 449 V CB 0.646 32.493 31.823 0.040 0.000 1.036 449 V HN 0.843 nan 8.190 nan 0.000 0.466 450 E N 3.217 123.422 120.200 0.009 0.000 2.171 450 E HA 0.467 4.817 4.350 0.000 0.000 0.271 450 E C 0.434 177.047 176.600 0.022 0.000 0.916 450 E CA -0.298 56.119 56.400 0.027 0.000 0.774 450 E CB 2.424 32.148 29.700 0.041 0.000 1.128 450 E HN 0.705 nan 8.360 nan 0.000 0.403 451 G N 1.870 110.706 108.800 0.061 0.000 2.544 451 G HA2 -0.001 3.959 3.960 0.000 0.000 0.242 451 G HA3 -0.001 3.959 3.960 0.000 0.000 0.242 451 G C 0.789 175.724 174.900 0.058 0.000 1.247 451 G CA -0.310 44.837 45.100 0.079 0.000 0.840 451 G HN 0.509 nan 8.290 nan 0.000 0.578 452 D N 0.446 120.869 120.400 0.038 0.000 2.144 452 D HA -0.158 4.482 4.640 0.000 0.000 0.200 452 D C 2.113 178.486 176.300 0.121 0.000 0.978 452 D CA 1.387 55.390 54.000 0.005 0.000 0.833 452 D CB -0.476 40.350 40.800 0.044 0.000 0.961 452 D HN 0.323 nan 8.370 nan 0.000 0.470 453 S N 0.303 116.077 115.700 0.123 0.000 2.345 453 S HA -0.035 4.435 4.470 0.000 0.000 0.220 453 S C 2.225 176.995 174.600 0.282 0.000 1.031 453 S CA 1.709 60.006 58.200 0.162 0.000 0.996 453 S CB -0.646 62.617 63.200 0.105 0.000 0.882 453 S HN 0.422 nan 8.310 nan 0.000 0.445 454 A N 1.101 124.042 122.820 0.201 0.000 1.896 454 A HA -0.197 4.124 4.320 0.000 0.000 0.220 454 A C 2.029 179.748 177.584 0.225 0.000 1.206 454 A CA 2.237 54.362 52.037 0.146 0.000 0.647 454 A CB -1.411 17.611 19.000 0.037 0.000 0.828 454 A HN 0.732 nan 8.150 nan 0.000 0.455 455 F N 1.175 121.142 119.950 0.029 0.000 2.161 455 F HA -0.039 4.488 4.527 0.000 0.000 0.300 455 F C 2.193 178.004 175.800 0.018 0.000 1.089 455 F CA 1.604 59.583 58.000 -0.035 0.000 1.282 455 F CB -0.663 38.229 39.000 -0.179 0.000 1.010 455 F HN 0.178 nan 8.300 nan 0.000 0.485 456 G N -1.016 107.767 108.800 -0.027 0.000 2.559 456 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 456 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 456 G C 1.380 176.131 174.900 -0.250 0.000 1.126 456 G CA 0.448 45.446 45.100 -0.170 0.000 0.778 456 G HN 0.414 nan 8.290 nan 0.000 0.543 457 F N 1.395 121.227 119.950 -0.196 0.000 2.325 457 F HA 0.049 4.577 4.527 0.000 0.000 0.299 457 F C 2.457 178.161 175.800 -0.160 0.000 1.090 457 F CA 1.379 59.301 58.000 -0.129 0.000 1.392 457 F CB 0.393 39.342 39.000 -0.085 0.000 1.053 457 F HN 0.240 nan 8.300 nan 0.000 0.521 458 S N -1.974 113.574 115.700 -0.253 0.000 2.960 458 S HA 0.284 4.754 4.470 0.000 0.000 0.256 458 S C 1.673 175.881 174.600 -0.653 0.000 1.017 458 S CA 0.113 57.901 58.200 -0.687 0.000 1.144 458 S CB -0.244 62.527 63.200 -0.716 0.000 1.109 458 S HN 0.188 nan 8.310 nan 0.000 0.638 459 G N 2.126 110.459 108.800 -0.778 0.000 2.422 459 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 459 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 459 G C 1.182 175.863 174.900 -0.366 0.000 1.140 459 G CA 1.020 45.429 45.100 -1.151 0.000 0.775 459 G HN 0.484 nan 8.290 nan 0.000 0.545 460 M N 0.998 120.463 119.600 -0.225 0.000 2.435 460 M HA 0.033 4.513 4.480 0.000 0.000 0.262 460 M C 1.744 177.953 176.300 -0.152 0.000 1.065 460 M CA 0.801 56.038 55.300 -0.105 0.000 1.076 460 M CB -0.180 32.393 32.600 -0.045 0.000 1.403 460 M HN 0.068 nan 8.290 nan 0.000 0.454 461 E N -0.533 119.576 120.200 -0.152 0.000 2.511 461 E HA -0.052 4.298 4.350 0.000 0.000 0.196 461 E C 1.764 178.325 176.600 -0.065 0.000 1.066 461 E CA 0.254 56.602 56.400 -0.088 0.000 0.871 461 E CB -0.390 29.283 29.700 -0.044 0.000 0.863 461 E HN 0.371 nan 8.360 nan 0.000 0.520 462 L N 1.723 122.932 121.223 -0.023 0.000 2.051 462 L HA -0.235 4.105 4.340 0.000 0.000 0.214 462 L C 2.367 179.202 176.870 -0.058 0.000 1.076 462 L CA 1.730 56.608 54.840 0.064 0.000 0.758 462 L CB -0.686 41.513 42.059 0.234 0.000 0.890 462 L HN 0.140 nan 8.230 nan 0.000 0.433 463 E N -0.928 119.059 120.200 -0.355 0.000 2.153 463 E HA -0.182 4.168 4.350 0.000 0.000 0.194 463 E C 1.907 178.374 176.600 -0.220 0.000 0.988 463 E CA 1.713 57.807 56.400 -0.509 0.000 0.811 463 E CB 0.087 29.164 29.700 -1.038 0.000 0.746 463 E HN 0.521 nan 8.360 nan 0.000 0.466 464 T N 1.293 115.752 114.554 -0.158 0.000 2.737 464 T HA -0.052 4.298 4.350 0.000 0.000 0.265 464 T C 2.099 176.816 174.700 0.028 0.000 1.038 464 T CA 1.234 63.283 62.100 -0.084 0.000 1.144 464 T CB -0.169 68.599 68.868 -0.167 0.000 0.866 464 T HN 0.173 nan 8.240 nan 0.000 0.434 465 I N 0.823 121.408 120.570 0.025 0.000 2.286 465 I HA -0.195 3.976 4.170 0.000 0.000 0.248 465 I C 2.543 178.717 176.117 0.095 0.000 1.115 465 I CA 0.806 62.157 61.300 0.084 0.000 1.392 465 I CB -0.435 37.614 38.000 0.082 0.000 1.065 465 I HN 0.345 nan 8.210 nan 0.000 0.418 466 C N 0.035 119.370 119.300 0.058 0.000 2.476 466 C HA -0.102 4.358 4.460 0.000 0.000 0.278 466 C C 2.926 177.919 174.990 0.005 0.000 1.274 466 C CA 0.548 59.603 59.018 0.061 0.000 1.713 466 C CB -1.057 26.745 27.740 0.103 0.000 2.039 466 C HN 0.470 nan 8.230 nan 0.000 0.484 467 R N -0.323 120.121 120.500 -0.094 0.000 2.159 467 R HA -0.143 4.197 4.340 0.000 0.000 0.237 467 R C 1.204 177.275 176.300 -0.382 0.000 1.131 467 R CA 1.767 57.705 56.100 -0.269 0.000 0.982 467 R CB -0.273 29.771 30.300 -0.425 0.000 0.868 467 R HN 0.687 nan 8.270 nan 0.000 0.453 468 Y N -0.608 119.726 120.300 0.056 0.000 2.458 468 Y HA 0.201 4.751 4.550 0.000 0.000 0.256 468 Y C 0.197 176.151 175.900 0.090 0.000 1.159 468 Y CA -0.232 57.925 58.100 0.095 0.000 1.261 468 Y CB 0.346 38.918 38.460 0.188 0.000 1.119 468 Y HN 0.136 nan 8.280 nan 0.000 0.524 469 N N 1.167 119.959 118.700 0.153 0.000 2.727 469 N HA -0.200 4.540 4.740 0.000 0.000 0.251 469 N C -1.272 174.318 175.510 0.134 0.000 1.040 469 N CA 0.273 53.394 53.050 0.119 0.000 0.712 469 N CB -1.222 37.322 38.487 0.095 0.000 0.912 469 N HN 0.319 nan 8.380 nan 0.000 0.545 470 L N 0.402 121.712 121.223 0.144 0.000 2.334 470 L HA 0.446 4.786 4.340 0.000 0.000 0.277 470 L C -1.336 175.594 176.870 0.101 0.000 1.075 470 L CA -1.855 53.062 54.840 0.129 0.000 0.804 470 L CB 0.962 43.097 42.059 0.127 0.000 1.174 470 L HN 0.078 nan 8.230 nan 0.000 0.438 471 P HA 0.063 nan 4.420 nan 0.000 0.231 471 P C -0.692 176.653 177.300 0.075 0.000 1.756 471 P CA 0.115 63.264 63.100 0.080 0.000 0.990 471 P CB -0.122 31.624 31.700 0.077 0.000 1.973 472 V N 1.208 121.168 119.914 0.077 0.000 2.459 472 V HA 0.333 4.453 4.120 0.000 0.000 0.295 472 V C 0.528 176.660 176.094 0.062 0.000 1.029 472 V CA -0.127 62.215 62.300 0.070 0.000 0.874 472 V CB 2.003 33.873 31.823 0.079 0.000 0.985 472 V HN 0.112 nan 8.190 nan 0.000 0.438 473 T N 4.284 118.860 114.554 0.037 0.000 2.893 473 T HA 0.380 4.731 4.350 0.000 0.000 0.324 473 T C -0.243 174.458 174.700 0.001 0.000 1.082 473 T CA -0.269 61.836 62.100 0.010 0.000 0.983 473 T CB 1.066 69.903 68.868 -0.052 0.000 1.005 473 T HN 0.342 nan 8.240 nan 0.000 0.475 474 V N 5.783 125.705 119.914 0.013 0.000 2.408 474 V HA 0.350 4.470 4.120 0.000 0.000 0.267 474 V C 0.289 176.341 176.094 -0.070 0.000 1.047 474 V CA -0.540 61.753 62.300 -0.013 0.000 0.937 474 V CB 0.409 32.233 31.823 0.002 0.000 0.999 474 V HN 0.781 nan 8.190 nan 0.000 0.472 475 I N 6.291 126.814 120.570 -0.078 0.000 2.307 475 I HA 0.340 4.510 4.170 0.000 0.000 0.289 475 I C -0.365 175.671 176.117 -0.135 0.000 1.021 475 I CA -0.414 60.827 61.300 -0.099 0.000 1.224 475 I CB 1.108 39.061 38.000 -0.078 0.000 1.376 475 I HN 0.347 nan 8.210 nan 0.000 0.470 476 I N 7.158 127.608 120.570 -0.201 0.000 2.325 476 I HA 0.197 4.368 4.170 0.000 0.000 0.291 476 I C 0.397 176.428 176.117 -0.143 0.000 1.019 476 I CA -0.519 60.619 61.300 -0.269 0.000 1.302 476 I CB 1.147 38.850 38.000 -0.495 0.000 1.401 476 I HN 0.499 nan 8.210 nan 0.000 0.485 477 M N 5.520 125.067 119.600 -0.090 0.000 3.011 477 M HA 0.074 4.555 4.480 0.000 0.000 0.292 477 M C 0.418 176.694 176.300 -0.040 0.000 1.440 477 M CA -0.067 55.198 55.300 -0.059 0.000 1.552 477 M CB -1.235 31.379 32.600 0.022 0.000 1.187 477 M HN 0.347 nan 8.290 nan 0.000 0.520 478 N N 3.460 122.138 118.700 -0.036 0.000 2.739 478 N HA 0.003 4.743 4.740 0.000 0.000 0.266 478 N C 0.596 176.117 175.510 0.019 0.000 1.168 478 N CA 0.080 53.149 53.050 0.032 0.000 1.055 478 N CB 0.165 38.708 38.487 0.093 0.000 1.393 478 N HN 0.410 nan 8.380 nan 0.000 0.514 479 N N 1.762 120.480 118.700 0.030 0.000 2.336 479 N HA 0.064 4.804 4.740 0.000 0.000 0.189 479 N C 0.830 176.374 175.510 0.057 0.000 1.113 479 N CA 0.553 53.623 53.050 0.034 0.000 0.858 479 N CB -0.083 38.441 38.487 0.062 0.000 0.970 479 N HN 0.349 nan 8.380 nan 0.000 0.471 480 G N -1.441 107.403 108.800 0.074 0.000 2.165 480 G HA2 0.228 4.189 3.960 0.000 0.000 0.226 480 G HA3 0.228 4.189 3.960 0.000 0.000 0.226 480 G C 0.245 175.181 174.900 0.060 0.000 1.035 480 G CA 0.221 45.362 45.100 0.069 0.000 0.744 480 G HN 1.026 nan 8.290 nan 0.000 0.501 481 G N -1.348 107.490 108.800 0.063 0.000 2.356 481 G HA2 0.451 4.411 3.960 0.000 0.000 0.288 481 G HA3 0.451 4.411 3.960 0.000 0.000 0.288 481 G C -0.680 174.214 174.900 -0.010 0.000 1.302 481 G CA -0.423 44.693 45.100 0.027 0.000 0.887 481 G HN 0.897 nan 8.290 nan 0.000 0.521 482 I N 1.914 122.415 120.570 -0.115 0.000 2.379 482 I HA 0.308 4.479 4.170 0.000 0.000 0.290 482 I C 1.258 177.147 176.117 -0.379 0.000 1.063 482 I CA 0.163 61.251 61.300 -0.353 0.000 1.351 482 I CB -0.392 37.282 38.000 -0.544 0.000 1.410 482 I HN 0.845 nan 8.210 nan 0.000 0.505 483 Y N 2.999 123.339 120.300 0.068 0.000 2.734 483 Y HA -0.396 4.154 4.550 0.000 0.000 0.481 483 Y C 0.679 176.631 175.900 0.087 0.000 1.145 483 Y CA 0.926 59.060 58.100 0.057 0.000 2.851 483 Y CB -1.156 37.324 38.460 0.032 0.000 1.011 483 Y HN 0.483 nan 8.280 nan 0.000 0.572 484 K N 0.175 120.708 120.400 0.222 0.000 2.443 484 K HA 0.602 4.922 4.320 0.000 0.000 0.251 484 K C 0.445 177.102 176.600 0.096 0.000 0.972 484 K CA -0.032 56.347 56.287 0.154 0.000 0.833 484 K CB 2.044 34.628 32.500 0.140 0.000 1.317 484 K HN 0.281 nan 8.250 nan 0.000 0.441 485 G N 0.755 109.602 108.800 0.079 0.000 3.575 485 G HA2 -0.039 3.922 3.960 0.000 0.000 0.273 485 G HA3 -0.039 3.922 3.960 0.000 0.000 0.273 485 G C 0.224 175.150 174.900 0.043 0.000 1.053 485 G CA -0.240 44.893 45.100 0.055 0.000 0.803 485 G HN 0.637 nan 8.290 nan 0.000 0.528 486 N N -0.428 118.301 118.700 0.047 0.000 2.171 486 N HA 0.041 4.781 4.740 0.000 0.000 0.212 486 N C 0.283 175.814 175.510 0.035 0.000 1.184 486 N CA -0.469 52.604 53.050 0.037 0.000 0.888 486 N CB 0.072 38.582 38.487 0.037 0.000 1.038 486 N HN 0.343 nan 8.380 nan 0.000 0.517 487 E N 1.144 121.368 120.200 0.041 0.000 2.558 487 E HA 0.188 4.539 4.350 0.000 0.000 0.255 487 E C -0.196 176.420 176.600 0.027 0.000 0.968 487 E CA -0.230 56.193 56.400 0.038 0.000 0.939 487 E CB 0.479 30.205 29.700 0.044 0.000 0.921 487 E HN 0.394 nan 8.360 nan 0.000 0.477 488 A N 4.893 127.728 122.820 0.024 0.000 2.483 488 A HA 0.020 4.340 4.320 0.000 0.000 0.238 488 A C -0.347 177.247 177.584 0.015 0.000 1.070 488 A CA -0.403 51.645 52.037 0.018 0.000 0.770 488 A CB 0.296 19.306 19.000 0.017 0.000 1.008 488 A HN 0.722 nan 8.150 nan 0.000 0.497 489 D N 3.367 123.774 120.400 0.012 0.000 2.502 489 D HA 0.118 4.758 4.640 0.000 0.000 0.249 489 D C -0.986 175.319 176.300 0.009 0.000 1.188 489 D CA -0.742 53.264 54.000 0.009 0.000 0.890 489 D CB 0.535 41.339 40.800 0.006 0.000 1.140 489 D HN 0.321 nan 8.370 nan 0.000 0.505 490 P HA -0.150 nan 4.420 nan 0.000 0.218 490 P C 0.243 177.547 177.300 0.006 0.000 1.148 490 P CA 1.172 64.277 63.100 0.008 0.000 0.822 490 P CB 0.607 32.312 31.700 0.008 0.000 0.784 491 Q N -1.569 118.234 119.800 0.005 0.000 2.528 491 Q HA 0.426 4.766 4.340 0.000 0.000 0.289 491 Q C -2.745 173.256 176.000 0.003 0.000 1.091 491 Q CA -2.540 53.265 55.803 0.003 0.000 0.797 491 Q CB 0.848 29.587 28.738 0.002 0.000 1.466 491 Q HN -0.096 nan 8.270 nan 0.000 0.436 492 P HA 0.066 nan 4.420 nan 0.000 0.261 492 P C 0.384 177.685 177.300 0.001 0.000 1.203 492 P CA 1.037 64.138 63.100 0.002 0.000 0.767 492 P CB -0.079 31.622 31.700 0.001 0.000 0.785 493 G N 2.054 110.855 108.800 0.001 0.000 2.179 493 G HA2 -0.201 3.759 3.960 0.000 0.000 0.257 493 G HA3 -0.201 3.759 3.960 0.000 0.000 0.257 493 G C -0.031 174.869 174.900 -0.000 0.000 1.010 493 G CA -0.183 44.917 45.100 -0.000 0.000 0.736 493 G HN 0.508 nan 8.290 nan 0.000 0.513 494 V N 1.255 121.169 119.914 0.001 0.000 2.409 494 V HA 0.536 4.657 4.120 0.000 0.000 0.291 494 V C 0.808 176.903 176.094 0.001 0.000 1.020 494 V CA -0.945 61.355 62.300 0.000 0.000 0.848 494 V CB 1.849 33.672 31.823 0.000 0.000 0.990 494 V HN 0.400 nan 8.190 nan 0.000 0.430 495 I N 3.684 124.254 120.570 0.000 0.000 2.529 495 I HA 0.216 4.386 4.170 0.000 0.000 0.284 495 I C 1.061 177.179 176.117 0.002 0.000 1.082 495 I CA 0.501 61.802 61.300 0.001 0.000 1.406 495 I CB 1.351 39.350 38.000 -0.001 0.000 1.405 495 I HN 0.793 nan 8.210 nan 0.000 0.548 496 S N 5.586 121.289 115.700 0.005 0.000 2.573 496 S HA -0.033 4.437 4.470 0.000 0.000 0.277 496 S C 1.419 176.020 174.600 0.001 0.000 1.346 496 S CA -0.284 57.920 58.200 0.007 0.000 1.034 496 S CB 0.658 63.866 63.200 0.013 0.000 0.879 496 S HN 0.861 nan 8.310 nan 0.000 0.528 497 C N 2.113 121.413 119.300 -0.000 0.000 2.437 497 C HA 0.086 4.547 4.460 0.000 0.000 0.283 497 C C 2.338 177.316 174.990 -0.020 0.000 1.424 497 C CA 0.703 59.716 59.018 -0.009 0.000 1.782 497 C CB -2.301 25.436 27.740 -0.006 0.000 1.833 497 C HN 0.955 nan 8.230 nan 0.000 0.532 498 T N -2.808 111.735 114.554 -0.018 0.000 3.065 498 T HA 0.142 4.492 4.350 0.000 0.000 0.252 498 T C 0.865 175.547 174.700 -0.030 0.000 1.099 498 T CA 0.000 62.072 62.100 -0.046 0.000 1.063 498 T CB -0.231 68.616 68.868 -0.036 0.000 0.948 498 T HN 0.442 nan 8.240 nan 0.000 0.506 499 R N 1.296 121.792 120.500 -0.007 0.000 2.590 499 R HA 0.500 4.840 4.340 0.000 0.000 0.274 499 R C -0.377 175.927 176.300 0.007 0.000 1.061 499 R CA -0.033 56.070 56.100 0.005 0.000 1.081 499 R CB 0.400 30.705 30.300 0.008 0.000 0.984 499 R HN 0.404 nan 8.270 nan 0.000 0.448 500 L N 0.852 122.089 121.223 0.024 0.000 2.354 500 L HA 0.316 4.656 4.340 0.000 0.000 0.264 500 L C 0.150 177.044 176.870 0.040 0.000 1.008 500 L CA -0.888 53.976 54.840 0.040 0.000 0.819 500 L CB 2.378 44.483 42.059 0.077 0.000 1.339 500 L HN 0.517 nan 8.230 nan 0.000 0.420 501 T N 1.136 115.707 114.554 0.028 0.000 2.829 501 T HA 0.013 4.363 4.350 0.000 0.000 0.293 501 T C 0.569 175.271 174.700 0.004 0.000 0.970 501 T CA 0.089 62.187 62.100 -0.002 0.000 1.168 501 T CB -0.033 68.813 68.868 -0.037 0.000 0.911 501 T HN 0.358 nan 8.240 nan 0.000 0.535 502 R N 2.956 123.457 120.500 0.001 0.000 4.154 502 R HA 0.285 4.625 4.340 0.000 0.000 0.186 502 R C 0.950 177.217 176.300 -0.054 0.000 1.750 502 R CA -0.292 55.817 56.100 0.015 0.000 1.431 502 R CB -0.665 29.644 30.300 0.016 0.000 1.383 502 R HN 0.785 nan 8.270 nan 0.000 0.788 503 G N 0.750 109.443 108.800 -0.177 0.000 2.547 503 G HA2 0.150 4.110 3.960 0.000 0.000 0.291 503 G HA3 0.150 4.110 3.960 0.000 0.000 0.291 503 G C -0.401 174.276 174.900 -0.372 0.000 1.211 503 G CA -0.757 44.134 45.100 -0.347 0.000 0.950 503 G HN 0.395 nan 8.290 nan 0.000 0.504 504 R N 0.765 121.084 120.500 -0.302 0.000 3.266 504 R HA 0.128 4.468 4.340 0.000 0.000 0.224 504 R C 0.084 176.270 176.300 -0.191 0.000 1.525 504 R CA -0.338 55.655 56.100 -0.178 0.000 1.364 504 R CB -0.285 29.949 30.300 -0.111 0.000 1.276 504 R HN 0.608 nan 8.270 nan 0.000 0.660 505 Y N 0.967 121.247 120.300 -0.034 0.000 2.421 505 Y HA -0.224 4.326 4.550 0.000 0.000 0.292 505 Y C 2.107 177.985 175.900 -0.035 0.000 1.136 505 Y CA 1.423 59.496 58.100 -0.046 0.000 1.255 505 Y CB 0.006 38.364 38.460 -0.171 0.000 0.991 505 Y HN 0.472 nan 8.280 nan 0.000 0.552 506 D N -0.281 120.171 120.400 0.085 0.000 2.144 506 D HA -0.223 4.417 4.640 0.000 0.000 0.199 506 D C 1.898 178.198 176.300 -0.001 0.000 0.984 506 D CA 1.356 55.379 54.000 0.038 0.000 0.834 506 D CB -0.594 40.216 40.800 0.017 0.000 0.955 506 D HN 0.348 nan 8.370 nan 0.000 0.465 507 M N -0.177 119.407 119.600 -0.026 0.000 2.132 507 M HA -0.069 4.411 4.480 0.000 0.000 0.263 507 M C 2.597 178.857 176.300 -0.066 0.000 1.065 507 M CA 1.134 56.399 55.300 -0.058 0.000 1.122 507 M CB -0.229 32.327 32.600 -0.074 0.000 1.365 507 M HN 0.022 nan 8.290 nan 0.000 0.411 508 M N -0.132 119.459 119.600 -0.014 0.000 2.080 508 M HA -0.273 4.207 4.480 0.000 0.000 0.260 508 M C 2.247 178.593 176.300 0.076 0.000 1.068 508 M CA 1.775 57.093 55.300 0.030 0.000 1.109 508 M CB -0.135 32.584 32.600 0.199 0.000 1.342 508 M HN 0.255 nan 8.290 nan 0.000 0.405 509 M N 0.968 120.654 119.600 0.145 0.000 2.080 509 M HA -0.200 4.280 4.480 0.000 0.000 0.260 509 M C 1.656 178.009 176.300 0.088 0.000 1.068 509 M CA 1.990 57.400 55.300 0.183 0.000 1.109 509 M CB -0.569 32.111 32.600 0.133 0.000 1.342 509 M HN 0.329 nan 8.290 nan 0.000 0.405 510 E N -0.495 119.699 120.200 -0.011 0.000 2.268 510 E HA -0.075 4.275 4.350 0.000 0.000 0.195 510 E C 1.883 178.405 176.600 -0.130 0.000 0.995 510 E CA 0.811 57.178 56.400 -0.056 0.000 0.836 510 E CB -0.296 29.360 29.700 -0.074 0.000 0.763 510 E HN 0.655 nan 8.360 nan 0.000 0.491 511 A N 0.589 123.247 122.820 -0.270 0.000 2.024 511 A HA -0.135 4.185 4.320 0.000 0.000 0.220 511 A C 1.454 178.680 177.584 -0.597 0.000 1.164 511 A CA 1.064 52.796 52.037 -0.508 0.000 0.643 511 A CB -0.457 18.075 19.000 -0.779 0.000 0.806 511 A HN 0.212 nan 8.150 nan 0.000 0.451 512 F N -1.724 118.237 119.950 0.019 0.000 2.654 512 F HA 0.421 4.948 4.527 0.000 0.000 0.303 512 F C 1.598 177.403 175.800 0.007 0.000 1.099 512 F CA 0.474 58.483 58.000 0.015 0.000 1.270 512 F CB 0.649 39.666 39.000 0.028 0.000 1.024 512 F HN 0.311 nan 8.300 nan 0.000 0.548 513 G N 0.501 109.357 108.800 0.093 0.000 2.159 513 G HA2 -0.160 3.800 3.960 0.000 0.000 0.227 513 G HA3 -0.160 3.800 3.960 0.000 0.000 0.227 513 G C 0.556 175.493 174.900 0.061 0.000 0.986 513 G CA -0.367 44.769 45.100 0.060 0.000 0.651 513 G HN 0.690 nan 8.290 nan 0.000 0.523 514 G N -0.516 108.333 108.800 0.082 0.000 2.557 514 G HA2 0.601 4.561 3.960 0.000 0.000 0.292 514 G HA3 0.601 4.561 3.960 0.000 0.000 0.292 514 G C -0.163 174.750 174.900 0.022 0.000 1.237 514 G CA 0.024 45.168 45.100 0.074 0.000 0.978 514 G HN 0.537 nan 8.290 nan 0.000 0.498 515 K N -0.651 119.759 120.400 0.017 0.000 2.159 515 K HA 0.611 4.931 4.320 0.000 0.000 0.266 515 K C 0.128 176.670 176.600 -0.096 0.000 0.975 515 K CA -0.278 55.965 56.287 -0.074 0.000 0.865 515 K CB 1.191 33.660 32.500 -0.052 0.000 1.087 515 K HN 0.621 nan 8.250 nan 0.000 0.446 516 G N 2.854 111.512 108.800 -0.237 0.000 2.452 516 G HA2 0.601 4.561 3.960 0.000 0.000 0.324 516 G HA3 0.601 4.561 3.960 0.000 0.000 0.324 516 G C -1.660 173.023 174.900 -0.361 0.000 1.214 516 G CA -0.451 44.554 45.100 -0.158 0.000 0.947 516 G HN 0.460 nan 8.290 nan 0.000 0.478 517 Y N -0.110 120.181 120.300 -0.015 0.000 2.545 517 Y HA 0.559 5.109 4.550 0.000 0.000 0.348 517 Y C -0.173 175.714 175.900 -0.021 0.000 1.002 517 Y CA -0.993 57.095 58.100 -0.021 0.000 1.039 517 Y CB 2.748 41.190 38.460 -0.029 0.000 1.271 517 Y HN 0.380 nan 8.280 nan 0.000 0.467 518 V N 2.136 122.131 119.914 0.135 0.000 2.448 518 V HA 0.785 4.905 4.120 0.000 0.000 0.295 518 V C -0.523 175.607 176.094 0.059 0.000 1.025 518 V CA -0.845 61.498 62.300 0.071 0.000 0.859 518 V CB 1.348 33.190 31.823 0.033 0.000 0.988 518 V HN 0.851 nan 8.190 nan 0.000 0.431 519 A N 3.626 126.462 122.820 0.026 0.000 2.293 519 A HA 0.540 4.860 4.320 0.000 0.000 0.312 519 A C 0.515 178.091 177.584 -0.014 0.000 1.309 519 A CA -0.547 51.489 52.037 -0.002 0.000 0.839 519 A CB 0.230 19.211 19.000 -0.032 0.000 1.155 519 A HN 0.747 nan 8.150 nan 0.000 0.501 520 N N 0.865 119.559 118.700 -0.010 0.000 2.392 520 N HA 0.023 4.763 4.740 0.000 0.000 0.177 520 N C 0.418 175.916 175.510 -0.021 0.000 1.066 520 N CA 1.304 54.345 53.050 -0.015 0.000 0.895 520 N CB 0.689 39.171 38.487 -0.008 0.000 0.988 520 N HN 0.810 nan 8.380 nan 0.000 0.457 521 T N -3.135 111.407 114.554 -0.020 0.000 2.883 521 T HA 0.402 4.752 4.350 0.000 0.000 0.296 521 T C -2.388 172.296 174.700 -0.026 0.000 1.117 521 T CA -1.715 60.372 62.100 -0.021 0.000 1.006 521 T CB 2.566 71.426 68.868 -0.014 0.000 1.191 521 T HN -0.346 nan 8.240 nan 0.000 0.508 522 P HA -0.049 nan 4.420 nan 0.000 0.216 522 P C 1.685 178.972 177.300 -0.022 0.000 1.153 522 P CA 1.721 64.807 63.100 -0.024 0.000 0.858 522 P CB -0.281 31.410 31.700 -0.015 0.000 0.789 523 A N -0.120 122.690 122.820 -0.015 0.000 1.933 523 A HA -0.238 4.083 4.320 0.000 0.000 0.218 523 A C 2.162 179.734 177.584 -0.020 0.000 1.175 523 A CA 1.671 53.700 52.037 -0.012 0.000 0.628 523 A CB -1.170 17.826 19.000 -0.006 0.000 0.814 523 A HN 0.190 nan 8.150 nan 0.000 0.444 524 E N -0.906 119.282 120.200 -0.021 0.000 2.106 524 E HA -0.150 4.200 4.350 0.000 0.000 0.192 524 E C 1.928 178.494 176.600 -0.057 0.000 0.984 524 E CA 1.039 57.425 56.400 -0.023 0.000 0.806 524 E CB -0.205 29.490 29.700 -0.008 0.000 0.750 524 E HN 0.498 nan 8.360 nan 0.000 0.458 525 L N 1.844 123.028 121.223 -0.065 0.000 2.046 525 L HA -0.186 4.155 4.340 0.000 0.000 0.208 525 L C 2.227 179.017 176.870 -0.133 0.000 1.077 525 L CA 1.865 56.644 54.840 -0.102 0.000 0.747 525 L CB -0.321 41.689 42.059 -0.081 0.000 0.896 525 L HN -0.095 nan 8.230 nan 0.000 0.432 526 K N -0.725 119.624 120.400 -0.085 0.000 2.026 526 K HA -0.170 4.150 4.320 0.000 0.000 0.208 526 K C 1.960 178.505 176.600 -0.093 0.000 1.048 526 K CA 1.458 57.703 56.287 -0.070 0.000 0.929 526 K CB -0.256 32.236 32.500 -0.013 0.000 0.713 526 K HN 0.428 nan 8.250 nan 0.000 0.439 527 A N 0.825 123.597 122.820 -0.079 0.000 1.930 527 A HA -0.031 4.289 4.320 0.000 0.000 0.217 527 A C 2.273 179.759 177.584 -0.163 0.000 1.175 527 A CA 1.658 53.651 52.037 -0.073 0.000 0.627 527 A CB -0.638 18.344 19.000 -0.030 0.000 0.815 527 A HN 0.492 nan 8.150 nan 0.000 0.443 528 A N -0.511 122.143 122.820 -0.277 0.000 1.898 528 A HA 0.028 4.348 4.320 0.000 0.000 0.216 528 A C 2.108 179.301 177.584 -0.651 0.000 1.181 528 A CA 1.627 53.266 52.037 -0.664 0.000 0.620 528 A CB -0.576 17.977 19.000 -0.744 0.000 0.819 528 A HN 0.608 nan 8.150 nan 0.000 0.442 529 L N 0.171 121.120 121.223 -0.457 0.000 2.027 529 L HA -0.127 4.213 4.340 0.000 0.000 0.206 529 L C 2.176 178.734 176.870 -0.520 0.000 1.074 529 L CA 2.351 56.887 54.840 -0.507 0.000 0.745 529 L CB -0.688 41.053 42.059 -0.529 0.000 0.898 529 L HN 0.516 nan 8.230 nan 0.000 0.433 530 E N -0.716 119.294 120.200 -0.317 0.000 2.077 530 E HA -0.284 4.066 4.350 0.000 0.000 0.193 530 E C 2.035 178.620 176.600 -0.025 0.000 0.989 530 E CA 1.411 57.785 56.400 -0.043 0.000 0.800 530 E CB -0.072 29.687 29.700 0.098 0.000 0.746 530 E HN 0.649 nan 8.360 nan 0.000 0.452 531 E N 0.608 120.756 120.200 -0.087 0.000 2.047 531 E HA -0.164 4.186 4.350 0.000 0.000 0.191 531 E C 2.060 178.657 176.600 -0.006 0.000 0.987 531 E CA 0.909 57.299 56.400 -0.018 0.000 0.799 531 E CB -0.052 29.658 29.700 0.017 0.000 0.752 531 E HN 0.195 nan 8.360 nan 0.000 0.449 532 A N 0.634 123.384 122.820 -0.116 0.000 1.883 532 A HA -0.156 4.165 4.320 0.000 0.000 0.217 532 A C 2.425 180.005 177.584 -0.006 0.000 1.186 532 A CA 1.659 53.677 52.037 -0.031 0.000 0.624 532 A CB -0.815 18.104 19.000 -0.134 0.000 0.822 532 A HN 0.240 nan 8.150 nan 0.000 0.444 533 V N -0.238 119.641 119.914 -0.060 0.000 2.358 533 V HA -0.212 3.908 4.120 0.000 0.000 0.246 533 V C 3.016 179.170 176.094 0.100 0.000 1.047 533 V CA 1.862 64.180 62.300 0.030 0.000 1.035 533 V CB -1.144 30.718 31.823 0.065 0.000 0.658 533 V HN 0.620 nan 8.190 nan 0.000 0.452 534 A N 0.615 123.496 122.820 0.101 0.000 1.969 534 A HA -0.183 4.137 4.320 0.000 0.000 0.218 534 A C 2.539 180.169 177.584 0.076 0.000 1.169 534 A CA 1.971 54.066 52.037 0.097 0.000 0.635 534 A CB -0.657 18.398 19.000 0.092 0.000 0.810 534 A HN 0.680 nan 8.150 nan 0.000 0.445 535 S N -1.064 114.680 115.700 0.074 0.000 2.399 535 S HA 0.207 4.677 4.470 0.000 0.000 0.231 535 S C 1.645 176.287 174.600 0.069 0.000 1.022 535 S CA 1.428 59.672 58.200 0.074 0.000 0.983 535 S CB -0.884 62.369 63.200 0.088 0.000 0.803 535 S HN 2.012 nan 8.310 nan 0.000 0.480 536 G N 1.024 109.867 108.800 0.072 0.000 2.160 536 G HA2 -0.247 3.713 3.960 0.000 0.000 0.251 536 G HA3 -0.247 3.713 3.960 0.000 0.000 0.251 536 G C -0.113 174.832 174.900 0.074 0.000 1.008 536 G CA 0.592 45.735 45.100 0.071 0.000 0.724 536 G HN 0.670 nan 8.290 nan 0.000 0.514 537 K N 0.186 120.633 120.400 0.078 0.000 2.340 537 K HA 0.527 4.847 4.320 0.000 0.000 0.244 537 K C -2.700 173.953 176.600 0.088 0.000 0.973 537 K CA -2.265 54.070 56.287 0.080 0.000 0.828 537 K CB 2.611 35.155 32.500 0.074 0.000 1.226 537 K HN -0.067 nan 8.250 nan 0.000 0.437 538 P HA 0.060 nan 4.420 nan 0.000 0.265 538 P C -0.680 176.682 177.300 0.104 0.000 1.222 538 P CA -0.107 63.051 63.100 0.096 0.000 0.767 538 P CB 0.144 31.904 31.700 0.099 0.000 0.801 539 C N 4.001 123.368 119.300 0.112 0.000 2.848 539 C HA 0.729 5.190 4.460 0.000 0.000 0.317 539 C C -0.053 175.012 174.990 0.126 0.000 1.260 539 C CA -0.577 58.530 59.018 0.148 0.000 1.656 539 C CB 1.757 29.619 27.740 0.204 0.000 2.174 539 C HN 0.570 nan 8.230 nan 0.000 0.479 540 L N 2.013 123.328 121.223 0.154 0.000 2.470 540 L HA 0.708 5.048 4.340 0.000 0.000 0.268 540 L C -1.469 175.491 176.870 0.149 0.000 0.964 540 L CA -0.311 54.586 54.840 0.094 0.000 0.839 540 L CB 1.010 43.102 42.059 0.055 0.000 1.276 540 L HN 0.674 nan 8.230 nan 0.000 0.403 541 I N 3.990 124.593 120.570 0.056 0.000 2.339 541 I HA 0.299 4.469 4.170 0.000 0.000 0.290 541 I C -0.347 175.769 176.117 -0.003 0.000 0.994 541 I CA -0.502 60.827 61.300 0.049 0.000 1.191 541 I CB 1.584 39.541 38.000 -0.072 0.000 1.343 541 I HN 0.543 nan 8.210 nan 0.000 0.458 542 N N 5.897 124.618 118.700 0.035 0.000 2.719 542 N HA 0.312 5.052 4.740 0.000 0.000 0.243 542 N C -0.346 175.166 175.510 0.003 0.000 1.104 542 N CA -0.249 52.816 53.050 0.025 0.000 0.981 542 N CB 0.752 39.281 38.487 0.071 0.000 1.290 542 N HN 0.675 nan 8.380 nan 0.000 0.513 543 A N 3.901 126.700 122.820 -0.034 0.000 2.395 543 A HA 0.275 4.595 4.320 0.000 0.000 0.286 543 A C 0.298 177.853 177.584 -0.049 0.000 1.193 543 A CA -0.332 51.676 52.037 -0.049 0.000 0.852 543 A CB -0.133 18.823 19.000 -0.075 0.000 1.118 543 A HN 0.514 nan 8.150 nan 0.000 0.524 544 M N 4.447 124.023 119.600 -0.039 0.000 2.193 544 M HA 0.264 4.744 4.480 0.000 0.000 0.342 544 M C -0.341 175.917 176.300 -0.068 0.000 1.413 544 M CA -0.135 55.144 55.300 -0.036 0.000 1.191 544 M CB -0.604 31.984 32.600 -0.020 0.000 1.633 544 M HN 0.370 nan 8.290 nan 0.000 0.458 545 I N 1.769 122.284 120.570 -0.093 0.000 2.498 545 I HA 0.216 4.386 4.170 0.000 0.000 0.301 545 I C 0.513 176.572 176.117 -0.097 0.000 0.984 545 I CA -0.751 60.453 61.300 -0.159 0.000 1.204 545 I CB 1.310 39.129 38.000 -0.301 0.000 1.362 545 I HN 0.485 nan 8.210 nan 0.000 0.471 546 D N 7.422 127.768 120.400 -0.090 0.000 2.472 546 D HA 0.028 4.668 4.640 0.000 0.000 0.248 546 D C -1.654 174.647 176.300 0.002 0.000 1.174 546 D CA -1.338 52.644 54.000 -0.031 0.000 0.883 546 D CB 1.339 42.129 40.800 -0.016 0.000 1.149 546 D HN 0.194 nan 8.370 nan 0.000 0.488 547 P HA -0.125 nan 4.420 nan 0.000 0.218 547 P C 0.442 177.785 177.300 0.072 0.000 1.146 547 P CA 1.049 64.177 63.100 0.047 0.000 0.813 547 P CB 0.302 32.023 31.700 0.036 0.000 0.778 548 D N -2.107 118.331 120.400 0.063 0.000 2.363 548 D HA 0.186 4.826 4.640 0.000 0.000 0.214 548 D C 1.657 178.014 176.300 0.094 0.000 1.093 548 D CA -0.011 54.033 54.000 0.072 0.000 0.837 548 D CB -0.278 40.552 40.800 0.050 0.000 0.948 548 D HN -0.083 nan 8.370 nan 0.000 0.507 549 A N -0.287 122.607 122.820 0.123 0.000 2.016 549 A HA 0.317 4.637 4.320 0.000 0.000 0.217 549 A C 1.551 179.294 177.584 0.264 0.000 1.162 549 A CA 0.799 52.943 52.037 0.179 0.000 0.662 549 A CB -0.432 18.659 19.000 0.151 0.000 0.812 549 A HN 0.279 nan 8.150 nan 0.000 0.450 550 G N -0.826 108.146 108.800 0.287 0.000 2.562 550 G HA2 0.482 4.443 3.960 0.000 0.000 0.275 550 G HA3 0.482 4.443 3.960 0.000 0.000 0.275 550 G C -0.043 174.901 174.900 0.073 0.000 1.196 550 G CA 0.312 45.516 45.100 0.173 0.000 0.908 550 G HN 0.953 nan 8.290 nan 0.000 0.524 551 V N -1.874 118.034 119.914 -0.009 0.000 3.019 551 V HA 0.694 4.814 4.120 0.000 0.000 0.317 551 V C 0.022 176.033 176.094 -0.139 0.000 1.094 551 V CA -1.351 60.922 62.300 -0.046 0.000 1.000 551 V CB 1.726 33.507 31.823 -0.070 0.000 1.060 551 V HN 0.719 nan 8.190 nan 0.000 0.443 552 E N 1.613 121.692 120.200 -0.202 0.000 2.585 552 E HA 0.173 4.523 4.350 0.000 0.000 0.252 552 E C 0.804 176.977 176.600 -0.712 0.000 0.981 552 E CA 1.420 57.523 56.400 -0.494 0.000 0.943 552 E CB -0.069 29.471 29.700 -0.266 0.000 0.923 552 E HN 1.060 nan 8.360 nan 0.000 0.486 553 S N 2.579 117.377 115.700 -1.504 0.000 3.319 553 S HA -0.287 4.183 4.470 0.000 0.000 0.319 553 S C 0.950 175.377 174.600 -0.288 0.000 1.236 553 S CA 0.910 58.638 58.200 -0.785 0.000 0.964 553 S CB -2.098 60.841 63.200 -0.435 0.000 1.040 553 S HN 1.336 nan 8.310 nan 0.000 0.620 554 G N 1.423 110.072 108.800 -0.252 0.000 2.556 554 G HA2 -0.401 3.559 3.960 0.000 0.000 0.283 554 G HA3 -0.401 3.559 3.960 0.000 0.000 0.283 554 G C 0.495 175.329 174.900 -0.110 0.000 1.177 554 G CA 0.509 45.522 45.100 -0.146 0.000 0.978 554 G HN 0.439 nan 8.290 nan 0.000 0.554 555 R N 0.650 121.109 120.500 -0.069 0.000 2.148 555 R HA 0.024 4.364 4.340 0.000 0.000 0.223 555 R C 2.151 178.440 176.300 -0.018 0.000 1.088 555 R CA 1.520 57.594 56.100 -0.042 0.000 0.985 555 R CB -0.325 29.957 30.300 -0.029 0.000 0.880 555 R HN 0.791 nan 8.270 nan 0.000 0.451 556 I N -0.375 120.193 120.570 -0.003 0.000 3.555 556 I HA 0.164 4.334 4.170 0.000 0.000 0.343 556 I C 1.161 177.261 176.117 -0.028 0.000 1.426 556 I CA -0.356 60.963 61.300 0.030 0.000 1.157 556 I CB 0.417 38.493 38.000 0.126 0.000 1.526 556 I HN -0.183 nan 8.210 nan 0.000 0.461 557 K N 0.915 121.276 120.400 -0.065 0.000 2.167 557 K HA -0.055 4.265 4.320 0.000 0.000 0.203 557 K C 1.846 178.410 176.600 -0.060 0.000 1.052 557 K CA 1.640 57.864 56.287 -0.105 0.000 0.956 557 K CB -0.450 31.976 32.500 -0.123 0.000 0.735 557 K HN 0.495 nan 8.250 nan 0.000 0.451 558 S N 1.160 116.844 115.700 -0.027 0.000 2.442 558 S HA -0.038 4.432 4.470 0.000 0.000 0.236 558 S C 1.770 176.372 174.600 0.002 0.000 1.007 558 S CA 0.776 58.972 58.200 -0.007 0.000 0.965 558 S CB -0.677 62.528 63.200 0.009 0.000 0.773 558 S HN 0.362 nan 8.310 nan 0.000 0.504 559 L N 1.056 122.281 121.223 0.004 0.000 2.552 559 L HA 0.131 4.471 4.340 0.000 0.000 0.227 559 L C 0.673 177.532 176.870 -0.018 0.000 1.146 559 L CA 0.031 54.873 54.840 0.004 0.000 0.858 559 L CB -0.807 41.257 42.059 0.008 0.000 0.969 559 L HN 0.288 nan 8.230 nan 0.000 0.451 560 N N 0.679 119.364 118.700 -0.026 0.000 2.518 560 N HA 0.124 4.864 4.740 0.000 0.000 0.266 560 N C -0.433 175.069 175.510 -0.013 0.000 1.196 560 N CA 0.026 53.062 53.050 -0.024 0.000 0.947 560 N CB 2.202 40.668 38.487 -0.034 0.000 1.098 560 N HN -0.186 nan 8.380 nan 0.000 0.450 561 V N 2.836 122.745 119.914 -0.009 0.000 2.383 561 V HA 0.282 4.402 4.120 0.000 0.000 0.275 561 V C 0.402 176.495 176.094 -0.001 0.000 1.036 561 V CA -0.616 61.681 62.300 -0.006 0.000 0.889 561 V CB 1.316 33.134 31.823 -0.008 0.000 0.985 561 V HN 0.266 nan 8.190 nan 0.000 0.459 562 V N 3.232 123.146 119.914 -0.000 0.000 2.715 562 V HA 0.462 4.583 4.120 0.000 0.000 0.310 562 V C 0.365 176.460 176.094 0.003 0.000 1.054 562 V CA -0.605 61.697 62.300 0.003 0.000 0.928 562 V CB 2.056 33.880 31.823 0.002 0.000 1.007 562 V HN 0.842 nan 8.190 nan 0.000 0.437 563 S N 2.258 117.960 115.700 0.004 0.000 2.505 563 S HA 0.241 4.712 4.470 0.000 0.000 0.276 563 S C 0.728 175.330 174.600 0.004 0.000 1.274 563 S CA -0.333 57.869 58.200 0.003 0.000 1.053 563 S CB 0.216 63.419 63.200 0.004 0.000 0.919 563 S HN 0.754 nan 8.310 nan 0.000 0.490 564 K N 3.227 123.628 120.400 0.003 0.000 2.358 564 K HA 0.215 4.535 4.320 0.000 0.000 0.197 564 K C -0.099 176.503 176.600 0.003 0.000 1.025 564 K CA -0.036 56.253 56.287 0.003 0.000 1.104 564 K CB 0.525 33.026 32.500 0.003 0.000 0.855 564 K HN 0.401 nan 8.250 nan 0.000 0.531 565 V N 0.000 119.916 119.914 0.003 0.000 2.409 565 V HA 0.000 4.120 4.120 0.000 0.000 0.244 565 V CA 0.000 62.301 62.300 0.003 0.000 1.235 565 V CB 0.000 31.824 31.823 0.002 0.000 1.184 565 V HN 0.000 nan 8.190 nan 0.000 0.556