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 2ji6_1_B 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 0.002 0.000 1.235 7 V CB 0.000 31.825 31.823 0.003 0.000 1.184 8 E N 3.508 123.708 120.200 -0.001 0.000 2.227 8 E HA 0.630 4.981 4.350 0.002 0.000 0.282 8 E C -1.319 175.280 176.600 -0.002 0.000 1.015 8 E CA -0.446 55.952 56.400 -0.004 0.000 0.823 8 E CB 1.191 30.885 29.700 -0.010 0.000 1.081 8 E HN 0.545 nan 8.360 nan 0.000 0.396 9 L N 2.745 123.967 121.223 -0.000 0.000 2.344 9 L HA 0.438 4.779 4.340 0.002 0.000 0.272 9 L C 0.522 177.393 176.870 0.001 0.000 1.035 9 L CA -0.491 54.354 54.840 0.009 0.000 0.807 9 L CB 1.910 43.981 42.059 0.020 0.000 1.237 9 L HN 0.499 nan 8.230 nan 0.000 0.442 10 T N -0.500 114.066 114.554 0.020 0.000 2.910 10 T HA 0.519 4.870 4.350 0.002 0.000 0.287 10 T C -1.294 173.472 174.700 0.111 0.000 1.050 10 T CA -0.551 61.570 62.100 0.035 0.000 1.011 10 T CB 1.671 70.558 68.868 0.031 0.000 1.195 10 T HN 0.791 nan 8.240 nan 0.000 0.540 11 D N -0.654 119.878 120.400 0.220 0.000 2.727 11 D HA 0.448 5.089 4.640 0.002 0.000 0.264 11 D C 1.402 177.823 176.300 0.201 0.000 1.101 11 D CA -0.169 53.960 54.000 0.215 0.000 1.122 11 D CB 0.203 41.172 40.800 0.281 0.000 1.390 11 D HN 0.651 nan 8.370 nan 0.000 0.606 12 G N -0.691 108.165 108.800 0.094 0.000 2.422 12 G HA2 -0.204 3.757 3.960 0.002 0.000 0.218 12 G HA3 -0.204 3.757 3.960 0.002 0.000 0.218 12 G C 1.155 176.134 174.900 0.131 0.000 1.146 12 G CA 0.414 45.525 45.100 0.018 0.000 0.769 12 G HN 0.352 nan 8.290 nan 0.000 0.547 13 F N 0.754 120.839 119.950 0.225 0.000 2.095 13 F HA -0.040 4.488 4.527 0.002 0.000 0.298 13 F C 2.651 178.446 175.800 -0.009 0.000 1.104 13 F CA 1.776 59.826 58.000 0.083 0.000 1.232 13 F CB -0.719 38.198 39.000 -0.140 0.000 0.987 13 F HN 0.201 nan 8.300 nan 0.000 0.475 14 H N -1.417 117.843 119.070 0.317 0.000 2.395 14 H HA -0.054 4.503 4.556 0.002 0.000 0.299 14 H C 2.294 177.720 175.328 0.163 0.000 1.070 14 H CA 1.329 57.501 56.048 0.206 0.000 1.356 14 H CB -0.396 29.457 29.762 0.151 0.000 1.401 14 H HN 0.003 nan 8.280 nan 0.000 0.524 15 V N 0.601 120.664 119.914 0.250 0.000 2.427 15 V HA -0.201 3.920 4.120 0.002 0.000 0.248 15 V C 2.288 178.464 176.094 0.137 0.000 1.051 15 V CA 1.362 63.757 62.300 0.158 0.000 1.048 15 V CB -0.470 31.417 31.823 0.107 0.000 0.666 15 V HN 0.282 nan 8.190 nan 0.000 0.456 16 L N 0.001 121.313 121.223 0.149 0.000 2.017 16 L HA -0.113 4.228 4.340 0.002 0.000 0.208 16 L C 2.159 179.131 176.870 0.170 0.000 1.073 16 L CA 1.850 56.770 54.840 0.134 0.000 0.745 16 L CB -0.552 41.607 42.059 0.166 0.000 0.894 16 L HN 0.207 nan 8.230 nan 0.000 0.432 17 I N -0.209 120.503 120.570 0.237 0.000 2.163 17 I HA -0.320 3.851 4.170 0.002 0.000 0.243 17 I C 2.008 178.307 176.117 0.304 0.000 1.085 17 I CA 1.589 63.108 61.300 0.364 0.000 1.347 17 I CB -0.526 37.681 38.000 0.346 0.000 1.044 17 I HN 0.289 nan 8.210 nan 0.000 0.408 18 D N 0.839 121.364 120.400 0.208 0.000 2.178 18 D HA -0.133 4.508 4.640 0.002 0.000 0.201 18 D C 2.178 178.542 176.300 0.107 0.000 0.980 18 D CA 1.450 55.536 54.000 0.143 0.000 0.842 18 D CB -0.147 40.725 40.800 0.119 0.000 0.948 18 D HN 0.384 nan 8.370 nan 0.000 0.472 19 A N 0.302 123.180 122.820 0.097 0.000 1.929 19 A HA -0.036 4.285 4.320 0.002 0.000 0.216 19 A C 2.330 179.939 177.584 0.042 0.000 1.176 19 A CA 0.590 52.647 52.037 0.032 0.000 0.628 19 A CB -0.590 18.418 19.000 0.013 0.000 0.816 19 A HN 0.168 nan 8.150 nan 0.000 0.444 20 L N -0.526 120.767 121.223 0.116 0.000 2.017 20 L HA -0.199 4.142 4.340 0.002 0.000 0.208 20 L C 2.549 179.538 176.870 0.199 0.000 1.073 20 L CA 1.794 56.723 54.840 0.150 0.000 0.745 20 L CB -0.458 41.703 42.059 0.171 0.000 0.894 20 L HN 0.298 nan 8.230 nan 0.000 0.432 21 K N -0.384 120.162 120.400 0.243 0.000 2.103 21 K HA -0.221 4.100 4.320 0.002 0.000 0.207 21 K C 2.118 178.762 176.600 0.073 0.000 1.048 21 K CA 1.645 58.023 56.287 0.151 0.000 0.930 21 K CB -0.221 32.331 32.500 0.086 0.000 0.716 21 K HN 0.207 nan 8.250 nan 0.000 0.444 22 M N 1.056 120.682 119.600 0.044 0.000 2.279 22 M HA -0.115 4.366 4.480 0.002 0.000 0.264 22 M C 0.616 176.901 176.300 -0.025 0.000 1.062 22 M CA 1.384 56.681 55.300 -0.005 0.000 1.099 22 M CB 0.234 32.809 32.600 -0.041 0.000 1.394 22 M HN 0.059 nan 8.290 nan 0.000 0.426 23 N N 0.876 119.569 118.700 -0.011 0.000 2.346 23 N HA -0.006 4.735 4.740 0.002 0.000 0.225 23 N C -0.729 174.801 175.510 0.033 0.000 1.144 23 N CA 0.269 53.313 53.050 -0.011 0.000 0.837 23 N CB 0.178 38.650 38.487 -0.025 0.000 1.069 23 N HN 0.296 nan 8.380 nan 0.000 0.487 24 D N 0.400 120.827 120.400 0.046 0.000 2.945 24 D HA -0.180 4.461 4.640 0.002 0.000 0.225 24 D C -0.115 176.241 176.300 0.094 0.000 1.158 24 D CA 0.767 54.801 54.000 0.057 0.000 0.805 24 D CB -1.466 39.357 40.800 0.037 0.000 1.098 24 D HN 0.427 nan 8.370 nan 0.000 0.426 25 I N 1.238 121.894 120.570 0.144 0.000 2.342 25 I HA 0.136 4.307 4.170 0.002 0.000 0.291 25 I C 1.020 177.335 176.117 0.330 0.000 1.010 25 I CA -0.160 61.271 61.300 0.219 0.000 1.308 25 I CB 1.143 39.269 38.000 0.209 0.000 1.400 25 I HN -0.150 nan 8.210 nan 0.000 0.488 26 D N 1.857 122.431 120.400 0.290 0.000 2.539 26 D HA 0.107 4.748 4.640 0.002 0.000 0.232 26 D C -0.181 176.314 176.300 0.326 0.000 1.256 26 D CA -0.080 54.048 54.000 0.215 0.000 0.810 26 D CB 0.617 41.437 40.800 0.033 0.000 1.090 26 D HN 0.295 nan 8.370 nan 0.000 0.519 27 T N 0.570 115.376 114.554 0.420 0.000 2.971 27 T HA 0.531 4.882 4.350 0.002 0.000 0.304 27 T C -0.621 174.115 174.700 0.061 0.000 1.038 27 T CA -0.587 61.650 62.100 0.228 0.000 1.007 27 T CB 1.906 70.800 68.868 0.043 0.000 1.055 27 T HN -0.018 nan 8.240 nan 0.000 0.451 28 M N 2.515 122.066 119.600 -0.083 0.000 2.530 28 M HA 0.547 5.028 4.480 0.002 0.000 0.307 28 M C -1.680 174.238 176.300 -0.637 0.000 1.161 28 M CA -0.889 54.220 55.300 -0.319 0.000 0.903 28 M CB 2.484 34.911 32.600 -0.290 0.000 1.711 28 M HN 0.609 nan 8.290 nan 0.000 0.451 29 Y N 0.121 120.295 120.300 -0.211 0.000 2.341 29 Y HA 0.809 5.360 4.550 0.002 0.000 0.338 29 Y C 0.473 176.186 175.900 -0.312 0.000 0.965 29 Y CA -0.518 57.474 58.100 -0.179 0.000 1.108 29 Y CB 2.134 40.523 38.460 -0.119 0.000 1.180 29 Y HN 0.832 nan 8.280 nan 0.000 0.458 30 G N 0.533 109.248 108.800 -0.143 0.000 2.490 30 G HA2 0.562 4.523 3.960 0.002 0.000 0.308 30 G HA3 0.562 4.523 3.960 0.002 0.000 0.308 30 G C -2.277 172.816 174.900 0.321 0.000 1.286 30 G CA -0.766 44.381 45.100 0.078 0.000 0.825 30 G HN 0.395 nan 8.290 nan 0.000 0.479 31 V N 0.773 120.885 119.914 0.331 0.000 2.623 31 V HA 0.621 4.742 4.120 0.002 0.000 0.304 31 V C 0.727 176.979 176.094 0.263 0.000 1.054 31 V CA -0.437 62.047 62.300 0.307 0.000 0.882 31 V CB 1.048 32.981 31.823 0.184 0.000 1.002 31 V HN 1.269 nan 8.190 nan 0.000 0.424 32 V N 2.248 122.299 119.914 0.229 0.000 3.610 32 V HA 1.105 5.226 4.120 0.002 0.000 0.285 32 V C 0.543 176.690 176.094 0.088 0.000 1.012 32 V CA 0.399 62.767 62.300 0.112 0.000 0.975 32 V CB 1.080 32.908 31.823 0.009 0.000 1.247 32 V HN 1.930 nan 8.190 nan 0.000 0.424 33 G N -0.892 107.939 108.800 0.053 0.000 2.347 33 G HA2 0.103 4.064 3.960 0.002 0.000 0.477 33 G HA3 0.103 4.064 3.960 0.002 0.000 0.477 33 G C -0.993 173.948 174.900 0.068 0.000 1.349 33 G CA -0.578 44.564 45.100 0.070 0.000 1.000 33 G HN 1.028 nan 8.290 nan 0.000 0.605 34 I N 1.830 122.455 120.570 0.091 0.000 2.710 34 I HA 0.216 4.387 4.170 0.002 0.000 0.286 34 I C -1.028 175.180 176.117 0.151 0.000 1.181 34 I CA -1.114 60.229 61.300 0.071 0.000 1.430 34 I CB 1.336 39.321 38.000 -0.025 0.000 1.367 34 I HN 0.352 nan 8.210 nan 0.000 0.577 35 P HA 0.148 nan 4.420 nan 0.000 0.259 35 P C 0.254 177.561 177.300 0.012 0.000 1.530 35 P CA 0.121 63.270 63.100 0.083 0.000 1.022 35 P CB -0.113 31.678 31.700 0.152 0.000 1.514 36 I N -5.363 115.193 120.570 -0.022 0.000 3.936 36 I HA 0.303 4.474 4.170 0.002 0.000 0.330 36 I C 1.138 177.171 176.117 -0.140 0.000 1.509 36 I CA -0.115 61.099 61.300 -0.143 0.000 1.126 36 I CB -1.076 36.870 38.000 -0.091 0.000 1.115 36 I HN -0.394 nan 8.210 nan 0.000 0.424 37 T N 0.728 115.219 114.554 -0.105 0.000 2.821 37 T HA -0.055 4.296 4.350 0.002 0.000 0.267 37 T C 1.625 176.194 174.700 -0.218 0.000 1.046 37 T CA 1.725 63.740 62.100 -0.141 0.000 1.139 37 T CB -0.350 68.466 68.868 -0.087 0.000 0.871 37 T HN 0.439 nan 8.240 nan 0.000 0.454 38 N N 0.931 119.486 118.700 -0.241 0.000 2.446 38 N HA 0.069 4.810 4.740 0.002 0.000 0.179 38 N C 1.705 176.916 175.510 -0.499 0.000 1.054 38 N CA 0.273 53.086 53.050 -0.395 0.000 0.905 38 N CB -0.148 38.035 38.487 -0.508 0.000 0.973 38 N HN 0.254 nan 8.380 nan 0.000 0.448 39 L N 1.465 122.498 121.223 -0.316 0.000 2.027 39 L HA 0.026 4.367 4.340 0.002 0.000 0.206 39 L C 2.203 178.965 176.870 -0.181 0.000 1.074 39 L CA 1.442 56.184 54.840 -0.163 0.000 0.745 39 L CB -0.874 41.096 42.059 -0.148 0.000 0.898 39 L HN 0.054 nan 8.230 nan 0.000 0.433 40 A N -0.105 122.520 122.820 -0.324 0.000 1.892 40 A HA -0.270 4.051 4.320 0.002 0.000 0.218 40 A C 2.433 179.812 177.584 -0.341 0.000 1.188 40 A CA 2.197 53.882 52.037 -0.587 0.000 0.631 40 A CB -0.633 17.757 19.000 -1.017 0.000 0.822 40 A HN 0.545 nan 8.150 nan 0.000 0.447 41 R N -1.285 119.054 120.500 -0.268 0.000 2.066 41 R HA -0.026 4.315 4.340 0.002 0.000 0.232 41 R C 2.335 178.570 176.300 -0.109 0.000 1.131 41 R CA 1.722 57.718 56.100 -0.173 0.000 0.955 41 R CB -0.376 29.818 30.300 -0.177 0.000 0.851 41 R HN 0.554 nan 8.270 nan 0.000 0.432 42 M N -0.524 118.993 119.600 -0.138 0.000 2.175 42 M HA -0.196 4.285 4.480 0.002 0.000 0.264 42 M C 2.117 178.429 176.300 0.020 0.000 1.063 42 M CA 1.377 56.614 55.300 -0.106 0.000 1.119 42 M CB -0.329 32.127 32.600 -0.241 0.000 1.377 42 M HN 0.393 nan 8.290 nan 0.000 0.415 43 W N 1.742 122.964 121.300 -0.130 0.000 2.317 43 W HA -0.278 4.383 4.660 0.002 0.000 0.318 43 W C 1.942 178.437 176.519 -0.041 0.000 1.227 43 W CA 1.804 59.114 57.345 -0.057 0.000 1.269 43 W CB -0.381 29.062 29.460 -0.027 0.000 1.155 43 W HN 0.316 nan 8.180 nan 0.000 0.484 44 Q N -0.128 119.700 119.800 0.046 0.000 2.084 44 Q HA -0.212 4.129 4.340 0.002 0.000 0.202 44 Q C 1.703 177.645 176.000 -0.096 0.000 0.978 44 Q CA 1.784 57.555 55.803 -0.054 0.000 0.844 44 Q CB -0.489 28.255 28.738 0.009 0.000 0.898 44 Q HN 0.205 nan 8.270 nan 0.000 0.426 45 D N 0.762 121.121 120.400 -0.069 0.000 2.182 45 D HA -0.165 4.476 4.640 0.002 0.000 0.201 45 D C 1.213 177.468 176.300 -0.075 0.000 0.986 45 D CA 1.225 55.188 54.000 -0.062 0.000 0.847 45 D CB -0.252 40.521 40.800 -0.045 0.000 0.942 45 D HN 0.253 nan 8.370 nan 0.000 0.467 46 D N -1.068 119.269 120.400 -0.106 0.000 2.312 46 D HA 0.009 4.650 4.640 0.002 0.000 0.211 46 D C 1.288 177.478 176.300 -0.183 0.000 0.964 46 D CA 1.368 55.291 54.000 -0.127 0.000 0.877 46 D CB 0.116 40.827 40.800 -0.149 0.000 0.924 46 D HN 0.254 nan 8.370 nan 0.000 0.515 47 G N -0.605 108.061 108.800 -0.222 0.000 2.159 47 G HA2 -0.182 3.779 3.960 0.002 0.000 0.170 47 G HA3 -0.182 3.779 3.960 0.002 0.000 0.170 47 G C 0.017 174.736 174.900 -0.302 0.000 1.007 47 G CA -0.198 44.778 45.100 -0.207 0.000 0.672 47 G HN 0.230 nan 8.290 nan 0.000 0.507 48 Q N -0.061 119.426 119.800 -0.522 0.000 2.180 48 Q HA 0.615 4.956 4.340 0.002 0.000 0.241 48 Q C 0.421 176.162 176.000 -0.432 0.000 0.970 48 Q CA -0.488 54.885 55.803 -0.718 0.000 0.919 48 Q CB 0.971 28.617 28.738 -1.820 0.000 1.222 48 Q HN 0.440 nan 8.270 nan 0.000 0.482 49 R N 0.370 120.765 120.500 -0.175 0.000 2.368 49 R HA 0.492 4.833 4.340 0.002 0.000 0.302 49 R C -0.915 175.485 176.300 0.168 0.000 1.002 49 R CA -0.371 55.683 56.100 -0.077 0.000 0.929 49 R CB 0.821 31.024 30.300 -0.161 0.000 1.073 49 R HN 0.407 nan 8.270 nan 0.000 0.464 50 F N 3.041 122.902 119.950 -0.148 0.000 2.499 50 F HA 0.321 4.849 4.527 0.002 0.000 0.333 50 F C -1.247 174.358 175.800 -0.326 0.000 1.138 50 F CA -0.811 57.148 58.000 -0.067 0.000 0.945 50 F CB 0.997 40.077 39.000 0.133 0.000 1.181 50 F HN 0.408 nan 8.300 nan 0.000 0.435 51 Y N 3.778 123.789 120.300 -0.481 0.000 2.454 51 Y HA 0.334 4.885 4.550 0.002 0.000 0.345 51 Y C 0.565 176.428 175.900 -0.062 0.000 0.970 51 Y CA -0.439 57.443 58.100 -0.364 0.000 1.204 51 Y CB 1.060 39.369 38.460 -0.252 0.000 1.122 51 Y HN 0.395 nan 8.280 nan 0.000 0.514 52 S N 4.425 120.364 115.700 0.399 0.000 2.505 52 S HA 0.393 4.864 4.470 0.002 0.000 0.276 52 S C -0.447 174.377 174.600 0.374 0.000 1.274 52 S CA -0.382 58.119 58.200 0.502 0.000 1.053 52 S CB 0.055 63.554 63.200 0.498 0.000 0.919 52 S HN 0.366 nan 8.310 nan 0.000 0.490 53 F N 1.614 121.717 119.950 0.254 0.000 2.535 53 F HA 0.536 5.064 4.527 0.002 0.000 0.367 53 F C 1.654 177.562 175.800 0.179 0.000 1.096 53 F CA -1.047 57.087 58.000 0.222 0.000 1.088 53 F CB 0.665 39.792 39.000 0.211 0.000 1.387 53 F HN 0.299 nan 8.300 nan 0.000 0.494 54 R N -0.276 120.442 120.500 0.363 0.000 2.312 54 R HA 0.124 4.465 4.340 0.002 0.000 0.205 54 R C -0.458 176.024 176.300 0.304 0.000 0.904 54 R CA 0.377 56.625 56.100 0.247 0.000 1.052 54 R CB -0.451 29.936 30.300 0.146 0.000 1.014 54 R HN 0.496 nan 8.270 nan 0.000 0.503 55 H N -0.248 118.964 119.070 0.236 0.000 3.129 55 H HA 0.116 4.673 4.556 0.002 0.000 0.342 55 H C -0.279 175.056 175.328 0.011 0.000 1.092 55 H CA -0.164 55.947 56.048 0.106 0.000 1.310 55 H CB 1.593 31.415 29.762 0.099 0.000 1.932 55 H HN -0.201 nan 8.280 nan 0.000 0.507 56 E N 2.292 122.426 120.200 -0.110 0.000 2.204 56 E HA -0.171 4.180 4.350 0.002 0.000 0.195 56 E C 1.882 178.372 176.600 -0.183 0.000 0.990 56 E CA 1.129 57.457 56.400 -0.119 0.000 0.821 56 E CB 0.223 29.833 29.700 -0.149 0.000 0.750 56 E HN 0.602 nan 8.360 nan 0.000 0.477 57 Q N -0.037 119.713 119.800 -0.084 0.000 2.135 57 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 57 Q C 1.431 177.044 176.000 -0.645 0.000 0.981 57 Q CA 1.400 56.919 55.803 -0.472 0.000 0.856 57 Q CB 0.050 28.434 28.738 -0.591 0.000 0.902 57 Q HN 0.472 nan 8.270 nan 0.000 0.425 58 H N -0.942 118.057 119.070 -0.118 0.000 2.448 58 H HA 0.128 4.685 4.556 0.002 0.000 0.292 58 H C 1.926 176.957 175.328 -0.494 0.000 1.035 58 H CA 1.009 57.016 56.048 -0.069 0.000 1.349 58 H CB -0.220 29.643 29.762 0.169 0.000 1.425 58 H HN 0.412 nan 8.280 nan 0.000 0.539 59 A N 1.106 123.424 122.820 -0.837 0.000 1.933 59 A HA -0.090 4.231 4.320 0.002 0.000 0.218 59 A C 2.785 180.026 177.584 -0.571 0.000 1.175 59 A CA 1.582 52.835 52.037 -1.307 0.000 0.628 59 A CB -1.129 17.390 19.000 -0.801 0.000 0.814 59 A HN 0.450 nan 8.150 nan 0.000 0.444 60 G N -1.455 107.114 108.800 -0.385 0.000 2.421 60 G HA2 -0.210 3.751 3.960 0.002 0.000 0.216 60 G HA3 -0.210 3.751 3.960 0.002 0.000 0.216 60 G C 1.432 176.249 174.900 -0.140 0.000 1.171 60 G CA 1.206 46.148 45.100 -0.263 0.000 0.775 60 G HN 0.497 nan 8.290 nan 0.000 0.543 61 Y N 1.428 121.691 120.300 -0.061 0.000 2.224 61 Y HA 0.061 4.612 4.550 0.002 0.000 0.289 61 Y C 3.111 179.075 175.900 0.106 0.000 1.146 61 Y CA 0.181 58.344 58.100 0.104 0.000 1.182 61 Y CB -0.895 37.598 38.460 0.057 0.000 0.983 61 Y HN 0.271 nan 8.280 nan 0.000 0.524 62 A N 0.255 123.068 122.820 -0.012 0.000 1.865 62 A HA -0.181 4.140 4.320 0.002 0.000 0.217 62 A C 2.556 179.798 177.584 -0.569 0.000 1.191 62 A CA 2.286 54.104 52.037 -0.365 0.000 0.623 62 A CB -1.340 17.252 19.000 -0.680 0.000 0.826 62 A HN 0.391 nan 8.150 nan 0.000 0.444 63 A N 0.248 122.783 122.820 -0.475 0.000 1.917 63 A HA -0.171 4.150 4.320 0.002 0.000 0.219 63 A C 2.562 180.136 177.584 -0.017 0.000 1.182 63 A CA 2.811 54.753 52.037 -0.159 0.000 0.633 63 A CB -1.163 17.855 19.000 0.031 0.000 0.819 63 A HN 1.156 nan 8.150 nan 0.000 0.448 64 S N -0.608 115.140 115.700 0.080 0.000 2.370 64 S HA -0.149 4.322 4.470 0.002 0.000 0.226 64 S C 1.786 176.391 174.600 0.008 0.000 1.033 64 S CA 1.623 59.950 58.200 0.212 0.000 1.011 64 S CB -0.454 63.052 63.200 0.511 0.000 0.852 64 S HN 0.388 nan 8.310 nan 0.000 0.457 65 I N 1.742 122.206 120.570 -0.177 0.000 3.030 65 I HA 0.319 4.490 4.170 0.002 0.000 0.270 65 I C 2.449 178.408 176.117 -0.263 0.000 1.211 65 I CA 0.425 61.439 61.300 -0.476 0.000 1.479 65 I CB -0.544 36.873 38.000 -0.971 0.000 1.105 65 I HN 0.363 nan 8.210 nan 0.000 0.447 66 A N 0.157 122.877 122.820 -0.166 0.000 1.933 66 A HA -0.076 4.245 4.320 0.002 0.000 0.218 66 A C 2.391 179.973 177.584 -0.004 0.000 1.175 66 A CA 1.639 53.651 52.037 -0.042 0.000 0.628 66 A CB -1.516 17.531 19.000 0.079 0.000 0.814 66 A HN 0.447 nan 8.150 nan 0.000 0.444 67 G N -1.532 107.274 108.800 0.010 0.000 2.404 67 G HA2 -0.258 3.703 3.960 0.002 0.000 0.215 67 G HA3 -0.258 3.703 3.960 0.002 0.000 0.215 67 G C 1.541 176.506 174.900 0.109 0.000 1.174 67 G CA 1.227 46.375 45.100 0.080 0.000 0.780 67 G HN 0.571 nan 8.290 nan 0.000 0.537 68 Y N 1.442 121.608 120.300 -0.225 0.000 2.081 68 Y HA -0.170 4.381 4.550 0.002 0.000 0.280 68 Y C 2.569 178.420 175.900 -0.081 0.000 1.163 68 Y CA 1.752 59.707 58.100 -0.242 0.000 1.135 68 Y CB -0.294 37.548 38.460 -1.029 0.000 0.970 68 Y HN 0.201 nan 8.280 nan 0.000 0.498 69 I N 0.071 120.486 120.570 -0.258 0.000 2.202 69 I HA -0.255 3.916 4.170 0.002 0.000 0.242 69 I C 2.194 178.159 176.117 -0.253 0.000 1.091 69 I CA 1.903 63.025 61.300 -0.298 0.000 1.368 69 I CB -0.378 37.544 38.000 -0.130 0.000 1.058 69 I HN 0.294 nan 8.210 nan 0.000 0.410 70 E N 0.226 120.339 120.200 -0.146 0.000 2.250 70 E HA 0.057 4.408 4.350 0.002 0.000 0.192 70 E C 1.493 178.008 176.600 -0.142 0.000 0.986 70 E CA 0.681 57.016 56.400 -0.109 0.000 0.849 70 E CB 0.212 29.897 29.700 -0.025 0.000 0.797 70 E HN 0.559 nan 8.360 nan 0.000 0.482 71 G N 2.731 111.453 108.800 -0.130 0.000 2.147 71 G HA2 -0.313 3.648 3.960 0.002 0.000 0.244 71 G HA3 -0.313 3.648 3.960 0.002 0.000 0.244 71 G C 0.053 174.963 174.900 0.015 0.000 1.005 71 G CA 0.970 45.980 45.100 -0.149 0.000 0.713 71 G HN 0.338 nan 8.290 nan 0.000 0.515 72 K N -0.517 119.916 120.400 0.054 0.000 2.426 72 K HA 0.753 5.074 4.320 0.002 0.000 0.251 72 K C -3.106 173.559 176.600 0.109 0.000 0.941 72 K CA -2.469 53.867 56.287 0.081 0.000 0.808 72 K CB 3.150 35.684 32.500 0.057 0.000 1.265 72 K HN -0.027 nan 8.250 nan 0.000 0.432 73 P HA 0.047 nan 4.420 nan 0.000 0.271 73 P C -0.013 177.368 177.300 0.134 0.000 1.216 73 P CA 0.086 63.263 63.100 0.128 0.000 0.771 73 P CB 0.790 32.562 31.700 0.120 0.000 0.864 74 G N 2.204 111.091 108.800 0.144 0.000 2.406 74 G HA2 0.375 4.336 3.960 0.002 0.000 0.251 74 G HA3 0.375 4.336 3.960 0.002 0.000 0.251 74 G C -0.544 174.464 174.900 0.180 0.000 1.271 74 G CA -0.316 44.899 45.100 0.191 0.000 0.859 74 G HN 0.363 nan 8.290 nan 0.000 0.540 75 V N 2.110 122.149 119.914 0.208 0.000 2.384 75 V HA 0.332 4.453 4.120 0.002 0.000 0.287 75 V C 0.082 176.265 176.094 0.148 0.000 1.020 75 V CA -0.949 61.427 62.300 0.126 0.000 0.850 75 V CB 1.154 32.997 31.823 0.033 0.000 0.987 75 V HN 0.888 nan 8.190 nan 0.000 0.436 76 C N 7.183 126.549 119.300 0.111 0.000 2.329 76 C HA 0.819 5.280 4.460 0.002 0.000 0.329 76 C C -0.475 174.566 174.990 0.085 0.000 1.275 76 C CA -0.588 58.479 59.018 0.080 0.000 1.726 76 C CB 0.551 28.312 27.740 0.036 0.000 2.291 76 C HN 0.848 nan 8.230 nan 0.000 0.514 77 L N 6.686 127.968 121.223 0.098 0.000 2.333 77 L HA 0.814 5.155 4.340 0.002 0.000 0.280 77 L C 0.295 177.273 176.870 0.179 0.000 1.004 77 L CA 0.511 55.445 54.840 0.157 0.000 0.820 77 L CB 1.969 44.157 42.059 0.215 0.000 1.247 77 L HN 0.953 nan 8.230 nan 0.000 0.416 78 T N 1.865 116.526 114.554 0.179 0.000 2.887 78 T HA 0.738 5.089 4.350 0.002 0.000 0.292 78 T C 0.159 174.967 174.700 0.180 0.000 1.087 78 T CA -0.179 62.020 62.100 0.165 0.000 1.009 78 T CB 1.136 70.087 68.868 0.138 0.000 1.203 78 T HN 0.718 nan 8.240 nan 0.000 0.518 79 V N 0.354 120.362 119.914 0.157 0.000 3.641 79 V HA 0.660 4.781 4.120 0.002 0.000 0.286 79 V C 0.883 177.092 176.094 0.193 0.000 1.027 79 V CA -0.276 62.124 62.300 0.167 0.000 1.032 79 V CB -0.080 31.831 31.823 0.147 0.000 1.238 79 V HN 1.266 nan 8.190 nan 0.000 0.439 80 S N 0.206 116.014 115.700 0.181 0.000 2.625 80 S HA 0.591 5.062 4.470 0.002 0.000 0.262 80 S C 1.450 176.125 174.600 0.125 0.000 1.223 80 S CA 0.007 58.298 58.200 0.150 0.000 0.993 80 S CB 0.119 63.402 63.200 0.139 0.000 1.051 80 S HN 2.223 nan 8.310 nan 0.000 0.562 81 A N 2.128 125.002 122.820 0.090 0.000 2.619 81 A HA -0.277 4.044 4.320 0.002 0.000 0.274 81 A C 0.016 177.670 177.584 0.117 0.000 2.799 81 A CA 2.582 54.678 52.037 0.099 0.000 1.019 81 A CB -3.007 15.994 19.000 0.002 0.000 0.480 81 A HN 0.786 nan 8.150 nan 0.000 0.391 82 P HA -0.091 nan 4.420 nan 0.000 0.216 82 P C 1.663 178.942 177.300 -0.036 0.000 1.150 82 P CA 2.242 65.332 63.100 -0.016 0.000 0.837 82 P CB -0.707 30.964 31.700 -0.049 0.000 0.786 83 G N -0.445 108.353 108.800 -0.003 0.000 2.404 83 G HA2 -0.264 3.697 3.960 0.002 0.000 0.215 83 G HA3 -0.264 3.697 3.960 0.002 0.000 0.215 83 G C 1.411 176.313 174.900 0.005 0.000 1.174 83 G CA 0.406 45.495 45.100 -0.019 0.000 0.780 83 G HN 0.192 nan 8.290 nan 0.000 0.537 84 F N 1.456 121.384 119.950 -0.036 0.000 2.065 84 F HA -0.109 4.419 4.527 0.002 0.000 0.298 84 F C 2.380 178.115 175.800 -0.110 0.000 1.112 84 F CA 1.416 59.386 58.000 -0.050 0.000 1.212 84 F CB -0.423 38.554 39.000 -0.038 0.000 0.975 84 F HN 0.055 nan 8.300 nan 0.000 0.476 85 L N 0.332 121.360 121.223 -0.326 0.000 2.013 85 L HA -0.328 4.013 4.340 0.002 0.000 0.212 85 L C 2.387 179.016 176.870 -0.401 0.000 1.073 85 L CA 1.772 56.356 54.840 -0.426 0.000 0.753 85 L CB -0.925 41.047 42.059 -0.144 0.000 0.890 85 L HN 0.255 nan 8.230 nan 0.000 0.432 86 N N 0.252 118.790 118.700 -0.270 0.000 2.069 86 N HA -0.149 4.592 4.740 0.002 0.000 0.191 86 N C 1.777 177.114 175.510 -0.288 0.000 1.031 86 N CA 1.643 54.561 53.050 -0.219 0.000 0.852 86 N CB -0.746 37.588 38.487 -0.255 0.000 1.018 86 N HN 0.375 nan 8.380 nan 0.000 0.423 87 G N 0.503 109.120 108.800 -0.305 0.000 2.422 87 G HA2 -0.174 3.787 3.960 0.002 0.000 0.218 87 G HA3 -0.174 3.787 3.960 0.002 0.000 0.218 87 G C 1.612 176.297 174.900 -0.358 0.000 1.146 87 G CA 0.549 45.475 45.100 -0.290 0.000 0.769 87 G HN 0.271 nan 8.290 nan 0.000 0.547 88 V N 1.766 121.343 119.914 -0.562 0.000 2.809 88 V HA -0.123 3.998 4.120 0.002 0.000 0.256 88 V C 3.278 179.113 176.094 -0.432 0.000 1.080 88 V CA 2.637 64.597 62.300 -0.567 0.000 1.102 88 V CB -0.561 30.686 31.823 -0.961 0.000 0.705 88 V HN 0.651 nan 8.190 nan 0.000 0.475 89 T N -2.646 111.665 114.554 -0.404 0.000 2.788 89 T HA -0.180 4.171 4.350 0.002 0.000 0.268 89 T C 1.917 176.528 174.700 -0.149 0.000 1.044 89 T CA 1.972 63.906 62.100 -0.276 0.000 1.139 89 T CB -0.569 68.158 68.868 -0.236 0.000 0.867 89 T HN 0.487 nan 8.240 nan 0.000 0.454 90 S N 1.468 116.995 115.700 -0.289 0.000 2.406 90 S HA 0.129 4.600 4.470 0.002 0.000 0.228 90 S C 1.820 176.445 174.600 0.042 0.000 1.020 90 S CA 0.710 58.764 58.200 -0.245 0.000 0.965 90 S CB -0.533 62.340 63.200 -0.544 0.000 0.798 90 S HN 0.331 nan 8.310 nan 0.000 0.488 91 L N 2.052 123.255 121.223 -0.032 0.000 2.083 91 L HA -0.006 4.335 4.340 0.002 0.000 0.209 91 L C 2.413 179.311 176.870 0.048 0.000 1.083 91 L CA 1.611 56.468 54.840 0.029 0.000 0.752 91 L CB -0.902 41.166 42.059 0.016 0.000 0.899 91 L HN 0.268 nan 8.230 nan 0.000 0.433 92 A N -1.104 121.751 122.820 0.059 0.000 1.883 92 A HA -0.336 3.985 4.320 0.002 0.000 0.217 92 A C 2.256 179.816 177.584 -0.040 0.000 1.186 92 A CA 1.975 54.092 52.037 0.133 0.000 0.624 92 A CB -1.108 18.055 19.000 0.272 0.000 0.822 92 A HN 0.751 nan 8.150 nan 0.000 0.444 93 H N -0.111 118.973 119.070 0.025 0.000 2.321 93 H HA 0.035 4.592 4.556 0.002 0.000 0.300 93 H C 2.102 177.302 175.328 -0.214 0.000 1.087 93 H CA 2.154 58.153 56.048 -0.082 0.000 1.319 93 H CB -0.365 29.594 29.762 0.327 0.000 1.379 93 H HN 0.368 nan 8.280 nan 0.000 0.501 94 A N -0.049 122.654 122.820 -0.195 0.000 1.873 94 A HA -0.233 4.088 4.320 0.002 0.000 0.218 94 A C 2.534 179.915 177.584 -0.339 0.000 1.193 94 A CA 2.474 54.383 52.037 -0.213 0.000 0.629 94 A CB -1.322 17.738 19.000 0.099 0.000 0.826 94 A HN 0.628 nan 8.150 nan 0.000 0.447 95 T N 0.027 114.441 114.554 -0.233 0.000 2.684 95 T HA -0.150 4.201 4.350 0.002 0.000 0.267 95 T C 1.955 176.434 174.700 -0.368 0.000 1.036 95 T CA 2.021 63.985 62.100 -0.227 0.000 1.148 95 T CB -0.762 68.030 68.868 -0.126 0.000 0.863 95 T HN 0.596 nan 8.240 nan 0.000 0.436 96 T N 2.199 116.418 114.554 -0.559 0.000 2.833 96 T HA -0.071 4.280 4.350 0.002 0.000 0.269 96 T C 1.755 176.063 174.700 -0.653 0.000 1.054 96 T CA 0.877 62.555 62.100 -0.703 0.000 1.135 96 T CB -0.198 67.875 68.868 -1.326 0.000 0.869 96 T HN 0.407 nan 8.240 nan 0.000 0.466 97 N N -0.192 118.012 118.700 -0.827 0.000 2.299 97 N HA 0.072 4.813 4.740 0.002 0.000 0.187 97 N C 0.020 174.995 175.510 -0.892 0.000 1.099 97 N CA 0.260 52.689 53.050 -1.036 0.000 0.867 97 N CB 0.125 37.523 38.487 -1.814 0.000 0.974 97 N HN 0.308 nan 8.380 nan 0.000 0.477 98 C N 1.203 120.163 119.300 -0.568 0.000 4.614 98 C HA -0.165 4.296 4.460 0.002 0.000 0.300 98 C C -0.592 174.315 174.990 -0.137 0.000 1.301 98 C CA -0.530 58.305 59.018 -0.305 0.000 2.073 98 C CB -3.120 24.470 27.740 -0.249 0.000 1.219 98 C HN 0.149 nan 8.230 nan 0.000 0.772 99 F N 2.152 121.975 119.950 -0.211 0.000 2.404 99 F HA 0.504 5.032 4.527 0.002 0.000 0.354 99 F C -1.348 174.415 175.800 -0.061 0.000 1.122 99 F CA -3.378 54.545 58.000 -0.128 0.000 1.080 99 F CB 0.688 39.650 39.000 -0.064 0.000 1.131 99 F HN -0.002 nan 8.300 nan 0.000 0.471 100 P HA 0.198 nan 4.420 nan 0.000 0.271 100 P C -0.594 176.798 177.300 0.152 0.000 1.226 100 P CA -0.033 63.154 63.100 0.146 0.000 0.765 100 P CB 1.324 33.135 31.700 0.184 0.000 0.835 101 M N 4.035 123.715 119.600 0.133 0.000 2.471 101 M HA 0.460 4.941 4.480 0.002 0.000 0.284 101 M C -2.011 174.365 176.300 0.127 0.000 1.203 101 M CA -0.829 54.550 55.300 0.132 0.000 0.915 101 M CB 2.100 34.783 32.600 0.139 0.000 1.734 101 M HN 0.118 nan 8.290 nan 0.000 0.485 102 I N 4.506 125.152 120.570 0.126 0.000 2.439 102 I HA 0.337 4.508 4.170 0.002 0.000 0.285 102 I C -1.281 174.920 176.117 0.139 0.000 1.021 102 I CA -0.842 60.537 61.300 0.131 0.000 1.091 102 I CB 1.946 40.011 38.000 0.108 0.000 1.242 102 I HN 0.542 nan 8.210 nan 0.000 0.439 103 L N 8.199 129.537 121.223 0.192 0.000 2.261 103 L HA 0.462 4.803 4.340 0.002 0.000 0.289 103 L C -0.812 176.218 176.870 0.267 0.000 1.059 103 L CA 0.061 55.048 54.840 0.245 0.000 0.816 103 L CB 0.487 42.740 42.059 0.323 0.000 1.191 103 L HN 0.441 nan 8.230 nan 0.000 0.431 104 L N 5.025 126.357 121.223 0.182 0.000 2.264 104 L HA 0.533 4.874 4.340 0.002 0.000 0.289 104 L C -0.118 176.893 176.870 0.234 0.000 1.044 104 L CA -0.240 54.682 54.840 0.136 0.000 0.807 104 L CB 1.136 43.245 42.059 0.082 0.000 1.192 104 L HN 0.642 nan 8.230 nan 0.000 0.425 105 S N 1.265 117.130 115.700 0.275 0.000 2.557 105 S HA 0.525 4.996 4.470 0.002 0.000 0.291 105 S C 0.217 174.957 174.600 0.234 0.000 1.116 105 S CA -0.730 57.669 58.200 0.333 0.000 0.992 105 S CB 1.946 65.487 63.200 0.569 0.000 1.028 105 S HN 0.769 nan 8.310 nan 0.000 0.484 106 G N 1.897 110.839 108.800 0.237 0.000 2.491 106 G HA2 0.449 4.410 3.960 0.002 0.000 0.238 106 G HA3 0.449 4.410 3.960 0.002 0.000 0.238 106 G C 0.047 175.050 174.900 0.172 0.000 1.277 106 G CA -0.105 45.140 45.100 0.241 0.000 0.851 106 G HN 0.861 nan 8.290 nan 0.000 0.573 107 S N 0.149 115.924 115.700 0.125 0.000 2.697 107 S HA 0.790 5.261 4.470 0.002 0.000 0.289 107 S C 0.155 174.807 174.600 0.088 0.000 1.149 107 S CA -0.598 57.650 58.200 0.081 0.000 0.850 107 S CB 1.779 64.990 63.200 0.018 0.000 1.151 107 S HN 0.633 nan 8.310 nan 0.000 0.491 108 S N 0.245 115.995 115.700 0.084 0.000 2.481 108 S HA 0.373 4.844 4.470 0.002 0.000 0.267 108 S C -0.049 174.579 174.600 0.047 0.000 1.174 108 S CA -0.739 57.519 58.200 0.096 0.000 1.027 108 S CB -0.170 63.113 63.200 0.137 0.000 1.117 108 S HN 0.863 nan 8.310 nan 0.000 0.495 109 E N 0.414 120.641 120.200 0.044 0.000 2.257 109 E HA 0.131 4.482 4.350 0.002 0.000 0.278 109 E C 0.958 177.565 176.600 0.012 0.000 1.049 109 E CA -0.270 56.142 56.400 0.021 0.000 0.876 109 E CB 0.529 30.243 29.700 0.023 0.000 1.035 109 E HN 0.446 nan 8.360 nan 0.000 0.419 110 R N 3.788 124.287 120.500 -0.002 0.000 2.112 110 R HA -0.261 4.080 4.340 0.002 0.000 0.242 110 R C 1.300 177.600 176.300 -0.000 0.000 1.137 110 R CA 2.472 58.569 56.100 -0.005 0.000 0.944 110 R CB -0.090 30.201 30.300 -0.014 0.000 0.857 110 R HN 0.629 nan 8.270 nan 0.000 0.435 111 E N -0.198 120.002 120.200 0.001 0.000 2.097 111 E HA -0.183 4.168 4.350 0.002 0.000 0.196 111 E C 1.903 178.507 176.600 0.007 0.000 1.000 111 E CA 2.060 58.462 56.400 0.003 0.000 0.804 111 E CB -0.172 29.530 29.700 0.003 0.000 0.740 111 E HN 0.487 nan 8.360 nan 0.000 0.454 112 I N -0.599 119.978 120.570 0.012 0.000 2.400 112 I HA -0.156 4.015 4.170 0.002 0.000 0.248 112 I C 2.073 178.199 176.117 0.016 0.000 1.109 112 I CA 0.350 61.660 61.300 0.017 0.000 1.425 112 I CB -0.194 37.823 38.000 0.027 0.000 1.094 112 I HN -0.026 nan 8.210 nan 0.000 0.425 113 V N 1.215 121.138 119.914 0.016 0.000 2.287 113 V HA -0.302 3.819 4.120 0.002 0.000 0.248 113 V C 2.011 178.109 176.094 0.006 0.000 1.053 113 V CA 2.111 64.417 62.300 0.011 0.000 1.027 113 V CB -0.673 31.155 31.823 0.007 0.000 0.646 113 V HN 0.382 nan 8.190 nan 0.000 0.447 114 D N -0.257 120.145 120.400 0.004 0.000 2.263 114 D HA -0.077 4.564 4.640 0.002 0.000 0.208 114 D C 1.702 178.005 176.300 0.004 0.000 0.971 114 D CA 1.040 55.041 54.000 0.003 0.000 0.867 114 D CB -0.066 40.735 40.800 0.001 0.000 0.929 114 D HN 0.357 nan 8.370 nan 0.000 0.492 115 L N -0.105 121.121 121.223 0.005 0.000 2.628 115 L HA 0.114 4.455 4.340 0.002 0.000 0.229 115 L C 0.036 176.910 176.870 0.007 0.000 1.137 115 L CA 0.035 54.878 54.840 0.006 0.000 0.909 115 L CB -0.023 42.040 42.059 0.006 0.000 1.137 115 L HN -0.110 nan 8.230 nan 0.000 0.470 116 Q N 0.217 120.021 119.800 0.007 0.000 2.416 116 Q HA -0.306 4.035 4.340 0.002 0.000 0.319 116 Q C 0.839 176.845 176.000 0.010 0.000 1.318 116 Q CA 0.482 56.290 55.803 0.008 0.000 0.915 116 Q CB -1.175 27.566 28.738 0.006 0.000 1.184 116 Q HN 0.596 nan 8.270 nan 0.000 0.444 117 Q N -0.680 119.128 119.800 0.013 0.000 2.424 117 Q HA 0.137 4.478 4.340 0.002 0.000 0.204 117 Q C 1.027 177.038 176.000 0.018 0.000 0.933 117 Q CA 0.552 56.364 55.803 0.014 0.000 0.929 117 Q CB 0.729 29.477 28.738 0.016 0.000 1.037 117 Q HN 0.637 nan 8.270 nan 0.000 0.511 118 G N 2.176 110.988 108.800 0.019 0.000 2.580 118 G HA2 -0.156 3.805 3.960 0.002 0.000 0.204 118 G HA3 -0.156 3.805 3.960 0.002 0.000 0.204 118 G C -0.712 174.210 174.900 0.036 0.000 1.107 118 G CA -0.281 44.831 45.100 0.021 0.000 0.881 118 G HN 0.189 nan 8.290 nan 0.000 0.497 119 D N -0.690 119.736 120.400 0.044 0.000 2.361 119 D HA 0.290 4.931 4.640 0.002 0.000 0.239 119 D C 0.848 177.211 176.300 0.104 0.000 1.200 119 D CA -0.250 53.797 54.000 0.079 0.000 0.915 119 D CB 0.330 41.176 40.800 0.076 0.000 1.170 119 D HN 0.320 nan 8.370 nan 0.000 0.444 120 Y N 1.731 122.042 120.300 0.018 0.000 2.805 120 Y HA -0.063 4.488 4.550 0.002 0.000 0.331 120 Y C 0.701 176.616 175.900 0.025 0.000 1.241 120 Y CA 0.491 58.604 58.100 0.022 0.000 1.546 120 Y CB -0.048 38.428 38.460 0.026 0.000 1.248 120 Y HN 0.517 nan 8.280 nan 0.000 0.559 121 E N 3.126 123.061 120.200 -0.443 0.000 2.149 121 E HA -0.375 3.976 4.350 0.002 0.000 0.191 121 E C -0.353 176.208 176.600 -0.066 0.000 1.384 121 E CA 0.909 57.138 56.400 -0.286 0.000 0.698 121 E CB -0.807 28.675 29.700 -0.364 0.000 1.086 121 E HN 0.721 nan 8.360 nan 0.000 0.338 122 E N 1.109 121.286 120.200 -0.037 0.000 2.344 122 E HA 0.360 4.711 4.350 0.002 0.000 0.270 122 E C -0.082 176.512 176.600 -0.009 0.000 1.021 122 E CA 0.125 56.523 56.400 -0.002 0.000 0.887 122 E CB 0.658 30.360 29.700 0.004 0.000 0.997 122 E HN 0.339 nan 8.360 nan 0.000 0.429 123 M N 3.981 123.574 119.600 -0.012 0.000 2.529 123 M HA 0.084 4.565 4.480 0.002 0.000 0.291 123 M C -2.121 174.148 176.300 -0.051 0.000 1.093 123 M CA -0.696 54.591 55.300 -0.021 0.000 0.890 123 M CB 1.729 34.323 32.600 -0.010 0.000 1.794 123 M HN 0.427 nan 8.290 nan 0.000 0.524 124 D N 3.473 123.848 120.400 -0.042 0.000 2.483 124 D HA 0.200 4.841 4.640 0.002 0.000 0.220 124 D C 0.531 176.765 176.300 -0.110 0.000 1.173 124 D CA 0.377 54.346 54.000 -0.052 0.000 0.964 124 D CB 0.767 41.556 40.800 -0.019 0.000 1.046 124 D HN 0.700 nan 8.370 nan 0.000 0.517 125 Q N 2.297 121.947 119.800 -0.251 0.000 2.119 125 Q HA -0.137 4.204 4.340 0.002 0.000 0.201 125 Q C 1.984 177.758 176.000 -0.377 0.000 0.972 125 Q CA 0.944 56.328 55.803 -0.699 0.000 0.847 125 Q CB 0.184 28.219 28.738 -1.170 0.000 0.903 125 Q HN 0.556 nan 8.270 nan 0.000 0.433 126 M N 0.970 120.580 119.600 0.016 0.000 2.065 126 M HA -0.254 4.227 4.480 0.002 0.000 0.259 126 M C 2.065 178.420 176.300 0.091 0.000 1.069 126 M CA 1.621 57.036 55.300 0.192 0.000 1.110 126 M CB -0.235 32.435 32.600 0.117 0.000 1.328 126 M HN 0.275 nan 8.290 nan 0.000 0.405 127 N N -0.313 118.406 118.700 0.032 0.000 2.106 127 N HA -0.145 4.596 4.740 0.002 0.000 0.188 127 N C 1.475 177.007 175.510 0.037 0.000 1.029 127 N CA 1.747 54.811 53.050 0.024 0.000 0.848 127 N CB -0.041 38.453 38.487 0.012 0.000 1.007 127 N HN 0.260 nan 8.380 nan 0.000 0.423 128 V N 1.550 121.498 119.914 0.055 0.000 2.594 128 V HA -0.153 3.968 4.120 0.002 0.000 0.253 128 V C 2.431 178.655 176.094 0.217 0.000 1.069 128 V CA 1.702 64.083 62.300 0.136 0.000 1.082 128 V CB -0.770 31.180 31.823 0.212 0.000 0.680 128 V HN 0.450 nan 8.190 nan 0.000 0.469 129 A N -0.540 122.407 122.820 0.211 0.000 2.119 129 A HA -0.082 4.239 4.320 0.002 0.000 0.216 129 A C 2.329 179.973 177.584 0.101 0.000 1.152 129 A CA 0.692 52.863 52.037 0.223 0.000 0.708 129 A CB -0.370 18.677 19.000 0.079 0.000 0.805 129 A HN 0.463 nan 8.150 nan 0.000 0.460 130 R N -0.119 120.393 120.500 0.020 0.000 2.091 130 R HA -0.127 4.214 4.340 0.002 0.000 0.238 130 R C -0.750 175.480 176.300 -0.117 0.000 1.136 130 R CA 1.782 57.859 56.100 -0.039 0.000 0.959 130 R CB -1.505 28.770 30.300 -0.040 0.000 0.856 130 R HN 0.423 nan 8.270 nan 0.000 0.437 131 P HA -0.085 nan 4.420 nan 0.000 0.226 131 P C 0.330 177.447 177.300 -0.304 0.000 1.153 131 P CA 1.214 64.106 63.100 -0.347 0.000 0.777 131 P CB 0.042 31.424 31.700 -0.529 0.000 0.794 132 H N -1.735 117.349 119.070 0.022 0.000 2.549 132 H HA 0.269 4.826 4.556 0.002 0.000 0.279 132 H C 0.725 176.052 175.328 -0.001 0.000 1.018 132 H CA -0.123 55.939 56.048 0.023 0.000 1.175 132 H CB -0.244 29.523 29.762 0.008 0.000 1.485 132 H HN 0.260 nan 8.280 nan 0.000 0.543 133 C N -1.865 117.472 119.300 0.062 0.000 3.321 133 C HA 0.382 4.843 4.460 0.002 0.000 0.329 133 C C 1.519 176.499 174.990 -0.016 0.000 1.394 133 C CA -1.117 57.922 59.018 0.034 0.000 1.291 133 C CB 2.501 30.287 27.740 0.076 0.000 1.606 133 C HN 0.083 nan 8.230 nan 0.000 0.463 134 K N 0.874 121.260 120.400 -0.022 0.000 2.026 134 K HA 0.262 4.583 4.320 0.002 0.000 0.208 134 K C 0.795 177.342 176.600 -0.088 0.000 1.048 134 K CA 2.067 58.331 56.287 -0.039 0.000 0.929 134 K CB -0.084 32.408 32.500 -0.012 0.000 0.713 134 K HN 0.943 nan 8.250 nan 0.000 0.439 135 A N 0.448 123.173 122.820 -0.158 0.000 2.520 135 A HA 0.438 4.759 4.320 0.002 0.000 0.298 135 A C -1.281 176.012 177.584 -0.486 0.000 1.051 135 A CA -0.600 51.190 52.037 -0.413 0.000 0.690 135 A CB 2.067 20.680 19.000 -0.645 0.000 1.281 135 A HN -0.019 nan 8.150 nan 0.000 0.402 136 S N 1.509 116.903 115.700 -0.511 0.000 2.707 136 S HA 0.776 5.247 4.470 0.002 0.000 0.312 136 S C -1.276 173.143 174.600 -0.301 0.000 1.116 136 S CA -0.334 57.742 58.200 -0.206 0.000 1.078 136 S CB -0.272 62.966 63.200 0.062 0.000 0.997 136 S HN 0.451 nan 8.310 nan 0.000 0.477 137 F N 2.656 122.614 119.950 0.014 0.000 2.557 137 F HA 0.693 5.221 4.527 0.002 0.000 0.336 137 F C 0.608 176.335 175.800 -0.122 0.000 1.058 137 F CA -1.119 56.855 58.000 -0.043 0.000 0.988 137 F CB 1.342 40.311 39.000 -0.051 0.000 1.275 137 F HN 0.496 nan 8.300 nan 0.000 0.488 138 R N 1.249 121.828 120.500 0.131 0.000 2.621 138 R HA 0.650 4.991 4.340 0.002 0.000 0.284 138 R C -1.952 174.328 176.300 -0.034 0.000 0.998 138 R CA -0.547 55.545 56.100 -0.013 0.000 0.895 138 R CB 1.432 31.719 30.300 -0.022 0.000 1.195 138 R HN 0.728 nan 8.270 nan 0.000 0.450 139 I N 4.615 125.131 120.570 -0.091 0.000 2.306 139 I HA 0.198 4.369 4.170 0.002 0.000 0.288 139 I C 0.266 176.302 176.117 -0.135 0.000 1.036 139 I CA -0.424 60.810 61.300 -0.110 0.000 1.221 139 I CB 1.596 39.520 38.000 -0.127 0.000 1.385 139 I HN 0.712 nan 8.210 nan 0.000 0.472 140 N N 2.351 120.988 118.700 -0.105 0.000 2.409 140 N HA -0.016 4.725 4.740 0.002 0.000 0.174 140 N C 0.381 175.821 175.510 -0.117 0.000 1.037 140 N CA 0.245 53.230 53.050 -0.108 0.000 0.898 140 N CB 0.379 38.824 38.487 -0.071 0.000 1.010 140 N HN 0.531 nan 8.380 nan 0.000 0.445 141 S N -0.738 114.901 115.700 -0.101 0.000 2.526 141 S HA 0.348 4.819 4.470 0.002 0.000 0.293 141 S C 0.793 175.343 174.600 -0.085 0.000 1.092 141 S CA -0.824 57.324 58.200 -0.086 0.000 0.980 141 S CB 1.045 64.210 63.200 -0.058 0.000 1.048 141 S HN 0.196 nan 8.310 nan 0.000 0.483 142 I N 4.349 124.873 120.570 -0.077 0.000 2.208 142 I HA -0.212 3.959 4.170 0.002 0.000 0.245 142 I C 2.344 178.445 176.117 -0.027 0.000 1.097 142 I CA 2.206 63.472 61.300 -0.056 0.000 1.363 142 I CB -0.186 37.792 38.000 -0.036 0.000 1.051 142 I HN 0.923 nan 8.210 nan 0.000 0.413 143 K N -0.433 119.955 120.400 -0.020 0.000 2.281 143 K HA -0.184 4.137 4.320 0.002 0.000 0.203 143 K C 1.002 177.600 176.600 -0.002 0.000 1.046 143 K CA 1.814 58.098 56.287 -0.005 0.000 0.938 143 K CB -0.338 32.157 32.500 -0.009 0.000 0.737 143 K HN 0.321 nan 8.250 nan 0.000 0.458 144 D N 0.473 120.860 120.400 -0.021 0.000 2.349 144 D HA 0.136 4.777 4.640 0.002 0.000 0.214 144 D C 1.538 177.822 176.300 -0.026 0.000 1.063 144 D CA 0.129 54.114 54.000 -0.024 0.000 0.847 144 D CB 0.112 40.883 40.800 -0.047 0.000 0.933 144 D HN 0.251 nan 8.370 nan 0.000 0.513 145 I N 1.507 122.064 120.570 -0.022 0.000 2.142 145 I HA -0.186 3.985 4.170 0.002 0.000 0.240 145 I C -0.603 175.511 176.117 -0.005 0.000 1.078 145 I CA 1.206 62.492 61.300 -0.024 0.000 1.343 145 I CB -1.151 36.840 38.000 -0.015 0.000 1.046 145 I HN -0.019 nan 8.210 nan 0.000 0.405 146 P HA -0.202 nan 4.420 nan 0.000 0.214 146 P C 1.899 179.249 177.300 0.084 0.000 1.163 146 P CA 1.524 64.645 63.100 0.036 0.000 0.889 146 P CB -0.014 31.781 31.700 0.157 0.000 0.790 147 I N -0.713 119.982 120.570 0.208 0.000 2.208 147 I HA -0.160 4.011 4.170 0.002 0.000 0.245 147 I C 2.381 178.493 176.117 -0.008 0.000 1.097 147 I CA 2.198 63.609 61.300 0.187 0.000 1.363 147 I CB -1.897 36.156 38.000 0.087 0.000 1.051 147 I HN 0.042 nan 8.210 nan 0.000 0.413 148 G N 1.098 109.855 108.800 -0.071 0.000 2.442 148 G HA2 -0.213 3.748 3.960 0.002 0.000 0.219 148 G HA3 -0.213 3.748 3.960 0.002 0.000 0.219 148 G C 1.578 176.398 174.900 -0.134 0.000 1.141 148 G CA 0.360 45.363 45.100 -0.162 0.000 0.763 148 G HN 0.223 nan 8.290 nan 0.000 0.554 149 I N 1.489 122.012 120.570 -0.079 0.000 2.406 149 I HA 0.053 4.224 4.170 0.002 0.000 0.249 149 I C 3.195 179.273 176.117 -0.065 0.000 1.122 149 I CA 0.826 62.090 61.300 -0.059 0.000 1.431 149 I CB -1.232 36.738 38.000 -0.051 0.000 1.087 149 I HN 0.241 nan 8.210 nan 0.000 0.424 150 A N 1.320 124.083 122.820 -0.096 0.000 1.883 150 A HA -0.220 4.101 4.320 0.002 0.000 0.217 150 A C 2.468 180.049 177.584 -0.005 0.000 1.186 150 A CA 1.453 53.453 52.037 -0.062 0.000 0.624 150 A CB -0.557 18.459 19.000 0.026 0.000 0.822 150 A HN 0.306 nan 8.150 nan 0.000 0.444 151 R N -0.680 119.784 120.500 -0.060 0.000 2.081 151 R HA -0.109 4.232 4.340 0.002 0.000 0.235 151 R C 2.539 178.868 176.300 0.049 0.000 1.131 151 R CA 1.285 57.322 56.100 -0.105 0.000 0.960 151 R CB -0.619 29.390 30.300 -0.485 0.000 0.856 151 R HN 0.539 nan 8.270 nan 0.000 0.436 152 A N 0.886 123.740 122.820 0.057 0.000 1.858 152 A HA -0.128 4.193 4.320 0.002 0.000 0.216 152 A C 2.442 180.113 177.584 0.144 0.000 1.190 152 A CA 1.590 53.748 52.037 0.202 0.000 0.617 152 A CB -0.730 18.358 19.000 0.147 0.000 0.827 152 A HN 0.111 nan 8.150 nan 0.000 0.443 153 V N 0.033 119.997 119.914 0.083 0.000 2.332 153 V HA -0.288 3.833 4.120 0.002 0.000 0.248 153 V C 2.686 178.832 176.094 0.087 0.000 1.055 153 V CA 2.339 64.684 62.300 0.075 0.000 1.038 153 V CB -0.845 31.001 31.823 0.038 0.000 0.651 153 V HN 0.507 nan 8.190 nan 0.000 0.450 154 R N -0.378 120.172 120.500 0.084 0.000 2.073 154 R HA -0.135 4.206 4.340 0.002 0.000 0.234 154 R C 2.425 178.789 176.300 0.107 0.000 1.134 154 R CA 1.953 58.107 56.100 0.089 0.000 0.952 154 R CB -0.712 29.639 30.300 0.085 0.000 0.850 154 R HN 0.518 nan 8.270 nan 0.000 0.433 155 T N 0.826 115.465 114.554 0.141 0.000 2.746 155 T HA -0.127 4.224 4.350 0.002 0.000 0.267 155 T C 1.905 176.671 174.700 0.110 0.000 1.039 155 T CA 1.375 63.562 62.100 0.146 0.000 1.142 155 T CB -0.195 68.807 68.868 0.223 0.000 0.866 155 T HN 0.365 nan 8.240 nan 0.000 0.444 156 A N 1.248 124.138 122.820 0.117 0.000 1.930 156 A HA -0.012 4.309 4.320 0.002 0.000 0.217 156 A C 2.555 180.198 177.584 0.098 0.000 1.175 156 A CA 1.772 53.870 52.037 0.102 0.000 0.627 156 A CB -0.657 18.411 19.000 0.114 0.000 0.815 156 A HN 0.512 nan 8.150 nan 0.000 0.443 157 V N -2.299 117.680 119.914 0.109 0.000 3.431 157 V HA 0.166 4.287 4.120 0.002 0.000 0.253 157 V C 1.059 177.223 176.094 0.115 0.000 1.184 157 V CA 0.660 63.038 62.300 0.131 0.000 1.104 157 V CB -0.871 31.030 31.823 0.130 0.000 0.799 157 V HN 0.536 nan 8.190 nan 0.000 0.462 158 S N 0.204 115.958 115.700 0.090 0.000 2.669 158 S HA 0.718 5.189 4.470 0.002 0.000 0.270 158 S C 1.008 175.644 174.600 0.061 0.000 1.225 158 S CA 0.280 58.525 58.200 0.076 0.000 0.991 158 S CB 0.820 64.061 63.200 0.070 0.000 0.987 158 S HN 1.787 nan 8.310 nan 0.000 0.552 159 G N 1.465 110.296 108.800 0.051 0.000 2.614 159 G HA2 -0.352 3.609 3.960 0.002 0.000 0.303 159 G HA3 -0.352 3.609 3.960 0.002 0.000 0.303 159 G C -0.055 174.861 174.900 0.027 0.000 1.270 159 G CA 0.486 45.607 45.100 0.035 0.000 0.988 159 G HN 1.137 nan 8.290 nan 0.000 0.551 160 R N 1.797 122.299 120.500 0.004 0.000 2.288 160 R HA 0.408 4.749 4.340 0.002 0.000 0.330 160 R C -2.154 174.126 176.300 -0.034 0.000 1.069 160 R CA -1.022 55.063 56.100 -0.025 0.000 0.941 160 R CB 0.334 30.607 30.300 -0.044 0.000 0.998 160 R HN 0.280 nan 8.270 nan 0.000 0.452 161 P HA 0.186 nan 4.420 nan 0.000 0.269 161 P C -0.403 176.859 177.300 -0.064 0.000 1.217 161 P CA -0.040 63.032 63.100 -0.046 0.000 0.783 161 P CB 1.081 32.706 31.700 -0.125 0.000 0.898 162 G N -0.569 108.224 108.800 -0.013 0.000 2.340 162 G HA2 0.505 4.466 3.960 0.002 0.000 0.299 162 G HA3 0.505 4.466 3.960 0.002 0.000 0.299 162 G C -0.926 173.991 174.900 0.028 0.000 1.291 162 G CA -0.236 44.850 45.100 -0.023 0.000 0.841 162 G HN 0.596 nan 8.290 nan 0.000 0.500 163 G N -1.306 107.507 108.800 0.022 0.000 2.467 163 G HA2 0.580 4.541 3.960 0.002 0.000 0.257 163 G HA3 0.580 4.541 3.960 0.002 0.000 0.257 163 G C -0.635 174.310 174.900 0.074 0.000 1.227 163 G CA -0.081 45.057 45.100 0.064 0.000 0.835 163 G HN 1.097 nan 8.290 nan 0.000 0.556 164 V N 2.097 122.078 119.914 0.113 0.000 2.656 164 V HA 0.319 4.440 4.120 0.002 0.000 0.307 164 V C -1.083 175.132 176.094 0.202 0.000 1.051 164 V CA -0.945 61.427 62.300 0.120 0.000 0.893 164 V CB 1.685 33.600 31.823 0.154 0.000 0.999 164 V HN 0.714 nan 8.190 nan 0.000 0.426 165 Y N 4.403 124.737 120.300 0.056 0.000 2.320 165 Y HA 0.700 5.251 4.550 0.002 0.000 0.334 165 Y C -0.480 175.500 175.900 0.134 0.000 1.055 165 Y CA -0.971 57.199 58.100 0.117 0.000 1.143 165 Y CB 1.726 40.280 38.460 0.156 0.000 1.193 165 Y HN 0.361 nan 8.280 nan 0.000 0.477 166 V N 6.735 126.372 119.914 -0.462 0.000 2.349 166 V HA 0.162 4.283 4.120 0.002 0.000 0.284 166 V C -0.751 174.894 176.094 -0.748 0.000 1.014 166 V CA -1.006 61.039 62.300 -0.425 0.000 0.826 166 V CB 1.273 33.038 31.823 -0.097 0.000 1.009 166 V HN 0.786 nan 8.190 nan 0.000 0.431 167 D N 4.269 124.194 120.400 -0.792 0.000 2.351 167 D HA 0.454 5.095 4.640 0.002 0.000 0.251 167 D C -0.462 175.706 176.300 -0.220 0.000 1.137 167 D CA 0.071 53.788 54.000 -0.471 0.000 0.879 167 D CB 0.863 41.515 40.800 -0.247 0.000 1.181 167 D HN 0.461 nan 8.370 nan 0.000 0.448 168 L N 5.790 126.938 121.223 -0.125 0.000 2.433 168 L HA 0.378 4.719 4.340 0.002 0.000 0.256 168 L C -2.232 174.541 176.870 -0.162 0.000 1.063 168 L CA -2.002 52.739 54.840 -0.165 0.000 0.922 168 L CB 1.450 43.494 42.059 -0.025 0.000 1.238 168 L HN 0.289 nan 8.230 nan 0.000 0.466 169 P HA -0.027 nan 4.420 nan 0.000 0.266 169 P C 0.743 177.946 177.300 -0.163 0.000 1.193 169 P CA 0.141 63.165 63.100 -0.127 0.000 0.770 169 P CB 1.062 32.683 31.700 -0.131 0.000 0.836 170 A N 4.087 126.908 122.820 0.001 0.000 1.948 170 A HA -0.260 4.061 4.320 0.002 0.000 0.220 170 A C 1.941 179.520 177.584 -0.009 0.000 1.177 170 A CA 1.638 53.734 52.037 0.098 0.000 0.636 170 A CB -1.023 18.036 19.000 0.099 0.000 0.815 170 A HN 0.527 nan 8.150 nan 0.000 0.449 171 K N -1.082 119.266 120.400 -0.087 0.000 2.283 171 K HA -0.075 4.246 4.320 0.002 0.000 0.202 171 K C 1.775 178.251 176.600 -0.206 0.000 1.048 171 K CA 0.951 57.175 56.287 -0.105 0.000 0.948 171 K CB -0.259 32.192 32.500 -0.082 0.000 0.742 171 K HN 0.442 nan 8.250 nan 0.000 0.458 172 L N 0.405 121.392 121.223 -0.394 0.000 2.046 172 L HA -0.149 4.192 4.340 0.002 0.000 0.208 172 L C 1.646 178.193 176.870 -0.538 0.000 1.077 172 L CA 1.783 56.307 54.840 -0.526 0.000 0.747 172 L CB -0.429 41.163 42.059 -0.778 0.000 0.896 172 L HN 0.015 nan 8.230 nan 0.000 0.432 173 F N -0.362 119.363 119.950 -0.374 0.000 2.206 173 F HA 0.108 4.636 4.527 0.002 0.000 0.298 173 F C 2.447 177.911 175.800 -0.560 0.000 1.090 173 F CA 0.991 58.535 58.000 -0.759 0.000 1.323 173 F CB -1.375 36.728 39.000 -1.495 0.000 1.028 173 F HN 0.153 nan 8.300 nan 0.000 0.492 174 G N -0.734 107.996 108.800 -0.117 0.000 2.813 174 G HA2 -0.020 3.941 3.960 0.002 0.000 0.209 174 G HA3 -0.020 3.941 3.960 0.002 0.000 0.209 174 G C 0.568 175.478 174.900 0.017 0.000 1.150 174 G CA -0.216 44.900 45.100 0.027 0.000 0.785 174 G HN 0.243 nan 8.290 nan 0.000 0.535 175 Q N 0.892 120.669 119.800 -0.038 0.000 2.395 175 Q HA 0.376 4.717 4.340 0.002 0.000 0.271 175 Q C 0.324 176.334 176.000 0.016 0.000 1.026 175 Q CA 0.337 56.126 55.803 -0.023 0.000 0.900 175 Q CB 0.762 29.465 28.738 -0.059 0.000 1.266 175 Q HN 0.328 nan 8.270 nan 0.000 0.430 176 T N -0.543 114.025 114.554 0.024 0.000 2.924 176 T HA 0.833 5.184 4.350 0.002 0.000 0.291 176 T C -0.526 174.191 174.700 0.028 0.000 1.045 176 T CA -0.846 61.279 62.100 0.042 0.000 1.015 176 T CB 1.320 70.215 68.868 0.045 0.000 1.103 176 T HN 0.605 nan 8.240 nan 0.000 0.496 177 I N 0.880 121.470 120.570 0.033 0.000 2.908 177 I HA 0.441 4.612 4.170 0.002 0.000 0.300 177 I C -0.469 175.662 176.117 0.024 0.000 1.385 177 I CA -0.839 60.476 61.300 0.024 0.000 1.004 177 I CB 2.316 40.330 38.000 0.023 0.000 1.309 177 I HN 1.055 nan 8.210 nan 0.000 0.449 178 S N 4.199 119.909 115.700 0.017 0.000 2.549 178 S HA 0.099 4.570 4.470 0.002 0.000 0.286 178 S C 1.098 175.708 174.600 0.016 0.000 1.314 178 S CA -0.516 57.693 58.200 0.014 0.000 1.062 178 S CB 1.429 64.635 63.200 0.010 0.000 0.865 178 S HN 0.504 nan 8.310 nan 0.000 0.498 179 V N 2.938 122.859 119.914 0.011 0.000 2.370 179 V HA -0.251 3.870 4.120 0.002 0.000 0.252 179 V C 2.735 178.838 176.094 0.015 0.000 1.068 179 V CA 2.552 64.858 62.300 0.011 0.000 1.061 179 V CB -1.133 30.689 31.823 -0.001 0.000 0.656 179 V HN 1.076 nan 8.190 nan 0.000 0.455 180 E N -0.372 119.835 120.200 0.012 0.000 2.051 180 E HA -0.232 4.119 4.350 0.002 0.000 0.192 180 E C 2.210 178.820 176.600 0.017 0.000 0.991 180 E CA 1.340 57.747 56.400 0.013 0.000 0.799 180 E CB -0.028 29.678 29.700 0.009 0.000 0.748 180 E HN 0.588 nan 8.360 nan 0.000 0.449 181 E N 0.074 120.284 120.200 0.017 0.000 2.208 181 E HA -0.115 4.236 4.350 0.002 0.000 0.193 181 E C 1.857 178.473 176.600 0.028 0.000 0.988 181 E CA 0.789 57.200 56.400 0.018 0.000 0.828 181 E CB -0.080 29.628 29.700 0.014 0.000 0.763 181 E HN 0.353 nan 8.360 nan 0.000 0.478 182 A N 2.237 125.076 122.820 0.032 0.000 1.873 182 A HA -0.198 4.123 4.320 0.002 0.000 0.215 182 A C 1.917 179.531 177.584 0.050 0.000 1.186 182 A CA 1.420 53.484 52.037 0.044 0.000 0.616 182 A CB -0.488 18.541 19.000 0.047 0.000 0.823 182 A HN 0.154 nan 8.150 nan 0.000 0.442 183 N N 0.079 118.805 118.700 0.042 0.000 2.094 183 N HA -0.196 4.545 4.740 0.002 0.000 0.191 183 N C 1.583 177.124 175.510 0.052 0.000 1.023 183 N CA 1.758 54.835 53.050 0.044 0.000 0.857 183 N CB -0.403 38.104 38.487 0.032 0.000 1.013 183 N HN 0.626 nan 8.380 nan 0.000 0.426 184 K N 0.687 121.113 120.400 0.042 0.000 2.103 184 K HA 0.026 4.347 4.320 0.002 0.000 0.207 184 K C 1.925 178.558 176.600 0.056 0.000 1.048 184 K CA 0.812 57.123 56.287 0.039 0.000 0.930 184 K CB -0.015 32.499 32.500 0.023 0.000 0.716 184 K HN 0.115 nan 8.250 nan 0.000 0.444 185 L N 0.491 121.756 121.223 0.069 0.000 2.209 185 L HA 0.062 4.403 4.340 0.002 0.000 0.207 185 L C 0.461 177.452 176.870 0.200 0.000 1.094 185 L CA -0.108 54.793 54.840 0.101 0.000 0.790 185 L CB -0.049 42.057 42.059 0.078 0.000 0.932 185 L HN 0.096 nan 8.230 nan 0.000 0.447 186 L N 1.299 122.616 121.223 0.156 0.000 2.455 186 L HA 0.093 4.434 4.340 0.002 0.000 0.272 186 L C -0.461 176.551 176.870 0.237 0.000 1.174 186 L CA 0.230 55.160 54.840 0.151 0.000 0.869 186 L CB 0.162 42.268 42.059 0.079 0.000 1.130 186 L HN 0.002 nan 8.230 nan 0.000 0.474 187 F N 1.171 121.130 119.950 0.016 0.000 2.693 187 F HA 0.548 5.076 4.527 0.002 0.000 0.309 187 F C -1.027 174.784 175.800 0.018 0.000 1.129 187 F CA -1.468 56.540 58.000 0.013 0.000 0.948 187 F CB 1.431 40.434 39.000 0.006 0.000 1.315 187 F HN 0.199 nan 8.300 nan 0.000 0.447 188 K N 3.212 123.586 120.400 -0.042 0.000 2.240 188 K HA 0.561 4.882 4.320 0.002 0.000 0.271 188 K C -2.748 173.867 176.600 0.026 0.000 1.018 188 K CA -1.898 54.312 56.287 -0.128 0.000 0.874 188 K CB 1.212 33.700 32.500 -0.020 0.000 1.098 188 K HN 0.409 nan 8.250 nan 0.000 0.458 189 P HA -0.038 nan 4.420 nan 0.000 0.264 189 P C -0.753 176.609 177.300 0.103 0.000 1.183 189 P CA 0.282 63.462 63.100 0.133 0.000 0.763 189 P CB 0.395 32.124 31.700 0.048 0.000 0.807 190 I N 2.866 123.511 120.570 0.124 0.000 2.325 190 I HA 0.074 4.245 4.170 0.002 0.000 0.291 190 I C 0.580 176.734 176.117 0.062 0.000 1.019 190 I CA 0.063 61.410 61.300 0.079 0.000 1.302 190 I CB 0.160 38.204 38.000 0.073 0.000 1.401 190 I HN 0.435 nan 8.210 nan 0.000 0.485 191 D N 7.119 127.547 120.400 0.047 0.000 2.737 191 D HA -0.133 4.508 4.640 0.002 0.000 0.238 191 D C -1.463 174.865 176.300 0.046 0.000 1.157 191 D CA 0.168 54.192 54.000 0.040 0.000 0.694 191 D CB 0.124 40.945 40.800 0.035 0.000 1.021 191 D HN 0.365 nan 8.370 nan 0.000 0.420 192 P HA 0.002 nan 4.420 nan 0.000 0.223 192 P C 0.252 177.588 177.300 0.060 0.000 1.151 192 P CA 1.005 64.139 63.100 0.057 0.000 0.787 192 P CB 0.362 32.093 31.700 0.053 0.000 0.788 193 A N 1.485 124.338 122.820 0.055 0.000 2.938 193 A HA 0.503 4.824 4.320 0.002 0.000 0.344 193 A C -2.285 175.327 177.584 0.048 0.000 1.142 193 A CA -1.401 50.673 52.037 0.061 0.000 0.841 193 A CB -0.024 19.018 19.000 0.071 0.000 1.083 193 A HN 0.069 nan 8.150 nan 0.000 0.479 194 P HA 0.415 nan 4.420 nan 0.000 0.274 194 P C 0.178 177.498 177.300 0.034 0.000 1.237 194 P CA -0.084 63.037 63.100 0.036 0.000 0.793 194 P CB 1.096 32.817 31.700 0.035 0.000 0.977 195 A N 2.540 125.376 122.820 0.026 0.000 2.445 195 A HA 0.218 4.539 4.320 0.002 0.000 0.242 195 A C 0.156 177.755 177.584 0.024 0.000 1.075 195 A CA 0.084 52.134 52.037 0.023 0.000 0.777 195 A CB -0.189 18.821 19.000 0.016 0.000 1.013 195 A HN 0.504 nan 8.150 nan 0.000 0.493 196 Q N 1.484 121.299 119.800 0.024 0.000 2.337 196 Q HA 0.407 4.748 4.340 0.002 0.000 0.260 196 Q C -1.261 174.750 176.000 0.018 0.000 0.982 196 Q CA 0.048 55.864 55.803 0.022 0.000 0.734 196 Q CB 1.595 30.348 28.738 0.025 0.000 1.272 196 Q HN 0.703 nan 8.270 nan 0.000 0.461 197 I N 4.489 125.068 120.570 0.015 0.000 2.353 197 I HA 0.353 4.524 4.170 0.002 0.000 0.293 197 I C -1.737 174.387 176.117 0.012 0.000 0.992 197 I CA -1.753 59.555 61.300 0.013 0.000 1.268 197 I CB 1.113 39.120 38.000 0.011 0.000 1.387 197 I HN 0.266 nan 8.210 nan 0.000 0.478 198 P HA 0.310 nan 4.420 nan 0.000 0.276 198 P C -0.650 176.656 177.300 0.009 0.000 1.252 198 P CA -0.520 62.587 63.100 0.011 0.000 0.802 198 P CB 0.803 32.510 31.700 0.011 0.000 1.035 199 A N 1.197 124.022 122.820 0.008 0.000 2.425 199 A HA 0.037 4.358 4.320 0.002 0.000 0.242 199 A C 1.492 179.080 177.584 0.007 0.000 1.077 199 A CA -0.141 51.900 52.037 0.007 0.000 0.781 199 A CB -0.351 18.652 19.000 0.006 0.000 1.020 199 A HN 0.658 nan 8.150 nan 0.000 0.494 200 E N 0.510 120.714 120.200 0.006 0.000 2.065 200 E HA -0.293 4.058 4.350 0.002 0.000 0.201 200 E C 1.289 177.893 176.600 0.006 0.000 1.016 200 E CA 1.967 58.371 56.400 0.006 0.000 0.818 200 E CB -0.158 29.545 29.700 0.005 0.000 0.749 200 E HN 0.924 nan 8.360 nan 0.000 0.453 201 D N 0.305 120.708 120.400 0.005 0.000 2.219 201 D HA -0.088 4.553 4.640 0.002 0.000 0.205 201 D C 1.730 178.033 176.300 0.006 0.000 0.970 201 D CA 1.186 55.189 54.000 0.005 0.000 0.851 201 D CB -0.261 40.541 40.800 0.004 0.000 0.943 201 D HN 0.151 nan 8.370 nan 0.000 0.488 202 A N 0.839 123.663 122.820 0.006 0.000 1.930 202 A HA -0.044 4.277 4.320 0.002 0.000 0.217 202 A C 2.289 179.879 177.584 0.010 0.000 1.175 202 A CA 0.986 53.028 52.037 0.008 0.000 0.627 202 A CB -0.495 18.510 19.000 0.008 0.000 0.815 202 A HN 0.226 nan 8.150 nan 0.000 0.443 203 I N -0.150 120.425 120.570 0.009 0.000 2.286 203 I HA -0.180 3.991 4.170 0.002 0.000 0.245 203 I C 2.944 179.066 176.117 0.009 0.000 1.104 203 I CA 1.384 62.691 61.300 0.010 0.000 1.397 203 I CB -1.551 36.455 38.000 0.010 0.000 1.072 203 I HN 0.357 nan 8.210 nan 0.000 0.417 204 A N 0.845 123.670 122.820 0.007 0.000 1.933 204 A HA -0.243 4.078 4.320 0.002 0.000 0.218 204 A C 2.538 180.125 177.584 0.006 0.000 1.175 204 A CA 1.741 53.782 52.037 0.006 0.000 0.628 204 A CB -0.697 18.305 19.000 0.005 0.000 0.814 204 A HN 0.347 nan 8.150 nan 0.000 0.444 205 R N -0.464 120.039 120.500 0.006 0.000 2.081 205 R HA -0.097 4.244 4.340 0.002 0.000 0.235 205 R C 2.284 178.588 176.300 0.007 0.000 1.131 205 R CA 1.444 57.547 56.100 0.005 0.000 0.960 205 R CB -0.376 29.928 30.300 0.005 0.000 0.856 205 R HN 0.444 nan 8.270 nan 0.000 0.436 206 A N 0.582 123.409 122.820 0.011 0.000 1.930 206 A HA -0.028 4.293 4.320 0.002 0.000 0.217 206 A C 2.318 179.910 177.584 0.013 0.000 1.175 206 A CA 1.436 53.482 52.037 0.015 0.000 0.627 206 A CB -0.629 18.384 19.000 0.020 0.000 0.815 206 A HN 0.522 nan 8.150 nan 0.000 0.443 207 A N 0.226 123.053 122.820 0.012 0.000 1.933 207 A HA -0.175 4.146 4.320 0.002 0.000 0.218 207 A C 1.701 179.290 177.584 0.007 0.000 1.175 207 A CA 1.954 53.997 52.037 0.011 0.000 0.628 207 A CB -0.545 18.462 19.000 0.010 0.000 0.814 207 A HN 0.451 nan 8.150 nan 0.000 0.444 208 D N -0.152 120.250 120.400 0.004 0.000 2.149 208 D HA -0.064 4.577 4.640 0.002 0.000 0.201 208 D C 1.908 178.204 176.300 -0.006 0.000 0.972 208 D CA 0.575 54.575 54.000 -0.001 0.000 0.835 208 D CB -0.319 40.479 40.800 -0.002 0.000 0.966 208 D HN 0.399 nan 8.370 nan 0.000 0.476 209 L N 0.341 121.561 121.223 -0.005 0.000 2.017 209 L HA -0.155 4.186 4.340 0.002 0.000 0.208 209 L C 2.341 179.202 176.870 -0.015 0.000 1.073 209 L CA 0.960 55.792 54.840 -0.013 0.000 0.745 209 L CB -0.228 41.826 42.059 -0.009 0.000 0.894 209 L HN 0.047 nan 8.230 nan 0.000 0.432 210 I N -0.429 120.141 120.570 -0.001 0.000 2.202 210 I HA -0.316 3.855 4.170 0.002 0.000 0.242 210 I C 2.496 178.614 176.117 0.003 0.000 1.091 210 I CA 1.326 62.630 61.300 0.006 0.000 1.368 210 I CB -0.245 37.768 38.000 0.022 0.000 1.058 210 I HN 0.168 nan 8.210 nan 0.000 0.410 211 K N 0.547 120.948 120.400 0.003 0.000 2.103 211 K HA -0.143 4.178 4.320 0.002 0.000 0.207 211 K C 1.522 178.118 176.600 -0.007 0.000 1.048 211 K CA 1.308 57.597 56.287 0.003 0.000 0.930 211 K CB -0.149 32.353 32.500 0.004 0.000 0.716 211 K HN 0.281 nan 8.250 nan 0.000 0.444 212 N N 0.256 118.945 118.700 -0.017 0.000 2.336 212 N HA 0.048 4.789 4.740 0.002 0.000 0.189 212 N C -0.221 175.260 175.510 -0.047 0.000 1.113 212 N CA 0.132 53.165 53.050 -0.028 0.000 0.858 212 N CB 0.327 38.798 38.487 -0.027 0.000 0.970 212 N HN 0.096 nan 8.380 nan 0.000 0.471 213 A N 0.951 123.739 122.820 -0.054 0.000 2.462 213 A HA 0.143 4.464 4.320 0.002 0.000 0.243 213 A C 1.212 178.725 177.584 -0.118 0.000 1.076 213 A CA 0.060 52.040 52.037 -0.094 0.000 0.773 213 A CB 0.687 19.635 19.000 -0.087 0.000 1.010 213 A HN -0.049 nan 8.150 nan 0.000 0.493 214 K N 1.144 121.432 120.400 -0.187 0.000 2.202 214 K HA 0.079 4.400 4.320 0.002 0.000 0.201 214 K C 0.310 176.649 176.600 -0.436 0.000 1.051 214 K CA 1.002 57.158 56.287 -0.218 0.000 0.977 214 K CB 0.244 32.627 32.500 -0.196 0.000 0.792 214 K HN 0.736 nan 8.250 nan 0.000 0.469 215 R N 1.227 121.309 120.500 -0.697 0.000 2.674 215 R HA 0.210 4.551 4.340 0.002 0.000 0.270 215 R C -2.627 173.140 176.300 -0.889 0.000 1.492 215 R CA -1.215 53.909 56.100 -1.626 0.000 1.624 215 R CB 1.424 30.563 30.300 -1.936 0.000 1.307 215 R HN 0.018 nan 8.270 nan 0.000 0.683 216 P HA 0.130 nan 4.420 nan 0.000 0.278 216 P C -0.502 176.987 177.300 0.314 0.000 1.238 216 P CA -0.228 62.890 63.100 0.030 0.000 0.794 216 P CB 1.958 33.696 31.700 0.063 0.000 0.955 217 V N 4.077 124.137 119.914 0.244 0.000 2.789 217 V HA 0.478 4.599 4.120 0.002 0.000 0.311 217 V C -0.553 175.670 176.094 0.214 0.000 1.073 217 V CA -1.149 61.316 62.300 0.275 0.000 0.921 217 V CB 1.910 33.899 31.823 0.276 0.000 1.009 217 V HN 0.340 nan 8.190 nan 0.000 0.426 218 I N 6.506 127.205 120.570 0.215 0.000 2.377 218 I HA 0.472 4.643 4.170 0.002 0.000 0.293 218 I C -0.445 175.796 176.117 0.208 0.000 0.987 218 I CA -0.520 60.897 61.300 0.196 0.000 1.185 218 I CB 1.828 39.936 38.000 0.181 0.000 1.341 218 I HN 0.380 nan 8.210 nan 0.000 0.455 219 M N 7.569 127.281 119.600 0.187 0.000 2.101 219 M HA 0.441 4.922 4.480 0.002 0.000 0.340 219 M C -0.765 175.619 176.300 0.140 0.000 1.057 219 M CA -0.447 54.955 55.300 0.170 0.000 0.984 219 M CB 1.180 33.892 32.600 0.186 0.000 1.560 219 M HN 0.366 nan 8.290 nan 0.000 0.435 220 L N 2.951 124.262 121.223 0.147 0.000 2.272 220 L HA 0.676 5.017 4.340 0.002 0.000 0.289 220 L C 0.871 177.799 176.870 0.097 0.000 1.032 220 L CA -0.570 54.339 54.840 0.115 0.000 0.810 220 L CB 1.253 43.386 42.059 0.122 0.000 1.205 220 L HN 0.773 nan 8.230 nan 0.000 0.422 221 G N 1.656 110.504 108.800 0.080 0.000 2.521 221 G HA2 0.305 4.266 3.960 0.002 0.000 0.323 221 G HA3 0.305 4.266 3.960 0.002 0.000 0.323 221 G C 0.619 175.583 174.900 0.106 0.000 1.211 221 G CA -0.567 44.574 45.100 0.067 0.000 0.979 221 G HN 0.805 nan 8.290 nan 0.000 0.490 222 K N -1.097 119.374 120.400 0.119 0.000 2.362 222 K HA 0.061 4.382 4.320 0.002 0.000 0.200 222 K C 1.999 178.788 176.600 0.315 0.000 1.046 222 K CA 1.105 57.532 56.287 0.233 0.000 0.952 222 K CB -0.095 32.522 32.500 0.196 0.000 0.753 222 K HN 0.437 nan 8.250 nan 0.000 0.466 223 G N 1.506 110.423 108.800 0.194 0.000 2.422 223 G HA2 -0.253 3.708 3.960 0.002 0.000 0.218 223 G HA3 -0.253 3.708 3.960 0.002 0.000 0.218 223 G C 1.680 176.699 174.900 0.199 0.000 1.146 223 G CA 0.762 45.975 45.100 0.189 0.000 0.769 223 G HN 0.447 nan 8.290 nan 0.000 0.547 224 A N 0.977 123.882 122.820 0.141 0.000 1.930 224 A HA 0.366 4.687 4.320 0.002 0.000 0.217 224 A C 2.771 180.412 177.584 0.095 0.000 1.175 224 A CA 2.021 54.118 52.037 0.099 0.000 0.627 224 A CB -0.607 18.433 19.000 0.067 0.000 0.815 224 A HN 0.680 nan 8.150 nan 0.000 0.443 225 A N -1.414 121.492 122.820 0.143 0.000 1.873 225 A HA -0.079 4.242 4.320 0.002 0.000 0.215 225 A C 2.116 179.717 177.584 0.027 0.000 1.186 225 A CA 1.523 53.625 52.037 0.109 0.000 0.616 225 A CB -0.882 18.249 19.000 0.218 0.000 0.823 225 A HN 0.701 nan 8.150 nan 0.000 0.442 226 Y N 0.965 121.262 120.300 -0.006 0.000 2.193 226 Y HA -0.176 4.375 4.550 0.002 0.000 0.285 226 Y C 2.496 178.338 175.900 -0.095 0.000 1.166 226 Y CA 1.177 59.198 58.100 -0.131 0.000 1.181 226 Y CB -0.416 38.090 38.460 0.077 0.000 0.976 226 Y HN 0.309 nan 8.280 nan 0.000 0.520 227 A N 0.020 122.836 122.820 -0.006 0.000 2.076 227 A HA -0.210 4.111 4.320 0.002 0.000 0.220 227 A C 1.108 178.599 177.584 -0.156 0.000 1.160 227 A CA 1.290 53.290 52.037 -0.062 0.000 0.653 227 A CB -0.615 18.403 19.000 0.031 0.000 0.801 227 A HN 0.661 nan 8.150 nan 0.000 0.455 228 Q N -2.130 117.566 119.800 -0.174 0.000 2.452 228 Q HA -0.212 4.129 4.340 0.002 0.000 0.318 228 Q C -0.141 175.800 176.000 -0.098 0.000 1.386 228 Q CA 0.551 56.261 55.803 -0.154 0.000 0.872 228 Q CB -2.569 26.048 28.738 -0.202 0.000 1.151 228 Q HN 1.154 nan 8.270 nan 0.000 0.417 229 C N -2.615 116.644 119.300 -0.069 0.000 3.290 229 C HA 0.306 4.767 4.460 0.002 0.000 0.206 229 C C 1.047 176.008 174.990 -0.049 0.000 1.639 229 C CA -0.916 58.071 59.018 -0.051 0.000 1.408 229 C CB 0.267 27.986 27.740 -0.036 0.000 2.197 229 C HN 0.322 nan 8.230 nan 0.000 0.508 230 D N 1.493 121.860 120.400 -0.054 0.000 2.144 230 D HA -0.118 4.523 4.640 0.002 0.000 0.200 230 D C 1.316 177.582 176.300 -0.058 0.000 0.978 230 D CA 1.665 55.631 54.000 -0.056 0.000 0.833 230 D CB 0.120 40.889 40.800 -0.051 0.000 0.961 230 D HN 0.547 nan 8.370 nan 0.000 0.470 231 D N 0.596 120.969 120.400 -0.046 0.000 2.183 231 D HA -0.083 4.558 4.640 0.002 0.000 0.203 231 D C 1.993 178.269 176.300 -0.039 0.000 0.969 231 D CA 0.523 54.500 54.000 -0.039 0.000 0.842 231 D CB -0.001 40.782 40.800 -0.028 0.000 0.957 231 D HN 0.162 nan 8.370 nan 0.000 0.484 232 E N 0.520 120.697 120.200 -0.038 0.000 2.051 232 E HA -0.103 4.248 4.350 0.002 0.000 0.192 232 E C 2.433 179.006 176.600 -0.045 0.000 0.991 232 E CA 0.452 56.833 56.400 -0.033 0.000 0.799 232 E CB -0.188 29.497 29.700 -0.026 0.000 0.748 232 E HN 0.382 nan 8.360 nan 0.000 0.449 233 I N 0.527 121.061 120.570 -0.060 0.000 2.252 233 I HA -0.244 3.928 4.170 0.002 0.000 0.245 233 I C 2.787 178.822 176.117 -0.136 0.000 1.102 233 I CA 0.975 62.224 61.300 -0.086 0.000 1.385 233 I CB -0.218 37.728 38.000 -0.091 0.000 1.064 233 I HN 0.003 nan 8.210 nan 0.000 0.414 234 R N 1.237 121.652 120.500 -0.142 0.000 2.081 234 R HA -0.161 4.180 4.340 0.002 0.000 0.235 234 R C 2.356 178.597 176.300 -0.099 0.000 1.131 234 R CA 1.551 57.551 56.100 -0.167 0.000 0.960 234 R CB -0.260 29.973 30.300 -0.112 0.000 0.856 234 R HN 0.349 nan 8.270 nan 0.000 0.436 235 A N 0.835 123.621 122.820 -0.057 0.000 1.933 235 A HA -0.157 4.164 4.320 0.002 0.000 0.218 235 A C 1.997 179.566 177.584 -0.025 0.000 1.175 235 A CA 1.249 53.270 52.037 -0.028 0.000 0.628 235 A CB -0.535 18.454 19.000 -0.019 0.000 0.814 235 A HN 0.393 nan 8.150 nan 0.000 0.444 236 L N -0.254 120.946 121.223 -0.038 0.000 2.027 236 L HA -0.068 4.273 4.340 0.002 0.000 0.206 236 L C 2.411 179.267 176.870 -0.022 0.000 1.074 236 L CA 1.789 56.615 54.840 -0.023 0.000 0.745 236 L CB -0.555 41.490 42.059 -0.024 0.000 0.898 236 L HN 0.146 nan 8.230 nan 0.000 0.433 237 V N 0.011 119.884 119.914 -0.069 0.000 2.255 237 V HA -0.320 3.801 4.120 0.002 0.000 0.247 237 V C 2.527 178.618 176.094 -0.005 0.000 1.051 237 V CA 2.276 64.532 62.300 -0.074 0.000 1.018 237 V CB -0.700 30.952 31.823 -0.284 0.000 0.641 237 V HN 0.509 nan 8.190 nan 0.000 0.445 238 E N -0.392 119.804 120.200 -0.006 0.000 2.106 238 E HA -0.216 4.135 4.350 0.002 0.000 0.192 238 E C 2.208 178.840 176.600 0.055 0.000 0.984 238 E CA 1.305 57.743 56.400 0.064 0.000 0.806 238 E CB -0.091 29.656 29.700 0.079 0.000 0.750 238 E HN 0.700 nan 8.360 nan 0.000 0.458 239 E N -0.082 120.138 120.200 0.033 0.000 2.158 239 E HA -0.093 4.258 4.350 0.002 0.000 0.191 239 E C 2.151 178.775 176.600 0.040 0.000 0.982 239 E CA 1.450 57.870 56.400 0.032 0.000 0.823 239 E CB 0.095 29.808 29.700 0.021 0.000 0.766 239 E HN 0.272 nan 8.360 nan 0.000 0.468 240 T N -2.589 111.992 114.554 0.044 0.000 3.043 240 T HA 0.097 4.448 4.350 0.002 0.000 0.263 240 T C 1.709 176.456 174.700 0.078 0.000 1.094 240 T CA 0.492 62.626 62.100 0.056 0.000 1.127 240 T CB 0.072 68.974 68.868 0.057 0.000 0.905 240 T HN 0.256 nan 8.240 nan 0.000 0.490 241 G N 1.604 110.456 108.800 0.087 0.000 2.179 241 G HA2 -0.230 3.731 3.960 0.002 0.000 0.257 241 G HA3 -0.230 3.731 3.960 0.002 0.000 0.257 241 G C 0.013 174.997 174.900 0.139 0.000 1.010 241 G CA 0.243 45.408 45.100 0.109 0.000 0.736 241 G HN 0.694 nan 8.290 nan 0.000 0.513 242 I N 1.303 121.961 120.570 0.146 0.000 2.395 242 I HA 0.253 4.424 4.170 0.002 0.000 0.289 242 I C -1.675 174.570 176.117 0.214 0.000 1.023 242 I CA -2.379 59.036 61.300 0.191 0.000 1.350 242 I CB 1.181 39.285 38.000 0.173 0.000 1.409 242 I HN -0.130 nan 8.210 nan 0.000 0.507 243 P HA 0.018 nan 4.420 nan 0.000 0.267 243 P C -0.954 176.481 177.300 0.225 0.000 1.200 243 P CA 0.221 63.408 63.100 0.144 0.000 0.772 243 P CB 0.295 31.996 31.700 0.002 0.000 0.855 244 F N 1.258 121.219 119.950 0.019 0.000 2.620 244 F HA 0.815 5.343 4.527 0.002 0.000 0.320 244 F C -1.819 173.986 175.800 0.009 0.000 1.069 244 F CA -1.415 56.595 58.000 0.016 0.000 0.953 244 F CB 1.225 40.210 39.000 -0.024 0.000 1.322 244 F HN 0.008 nan 8.300 nan 0.000 0.479 245 L N 3.136 124.381 121.223 0.035 0.000 2.476 245 L HA 0.516 4.857 4.340 0.002 0.000 0.269 245 L C -2.735 174.192 176.870 0.095 0.000 0.965 245 L CA -1.821 52.975 54.840 -0.072 0.000 0.845 245 L CB 2.914 44.953 42.059 -0.034 0.000 1.259 245 L HN 0.465 nan 8.230 nan 0.000 0.403 246 P HA 0.337 nan 4.420 nan 0.000 0.290 246 P C -0.979 176.352 177.300 0.052 0.000 1.275 246 P CA -0.686 62.491 63.100 0.129 0.000 0.841 246 P CB 1.377 33.178 31.700 0.168 0.000 1.042 247 M N 1.277 120.906 119.600 0.049 0.000 2.197 247 M HA 0.190 4.671 4.480 0.002 0.000 0.305 247 M C 2.105 178.414 176.300 0.015 0.000 1.162 247 M CA 0.016 55.318 55.300 0.005 0.000 1.099 247 M CB -0.335 32.257 32.600 -0.014 0.000 1.430 247 M HN 0.604 nan 8.290 nan 0.000 0.481 248 G N 1.443 110.235 108.800 -0.013 0.000 2.759 248 G HA2 -0.267 3.694 3.960 0.002 0.000 0.224 248 G HA3 -0.267 3.694 3.960 0.002 0.000 0.224 248 G C 1.170 176.093 174.900 0.038 0.000 1.173 248 G CA 1.287 46.391 45.100 0.006 0.000 0.770 248 G HN 0.668 nan 8.290 nan 0.000 0.626 249 M N 0.666 120.293 119.600 0.044 0.000 2.428 249 M HA 0.322 4.803 4.480 0.002 0.000 0.239 249 M C 2.454 178.836 176.300 0.137 0.000 1.121 249 M CA 0.483 55.828 55.300 0.075 0.000 1.019 249 M CB 0.639 33.244 32.600 0.008 0.000 1.485 249 M HN 0.320 nan 8.290 nan 0.000 0.484 250 A N 0.430 123.320 122.820 0.117 0.000 2.218 250 A HA 0.083 4.404 4.320 0.002 0.000 0.209 250 A C 0.680 178.339 177.584 0.125 0.000 1.168 250 A CA 0.097 52.212 52.037 0.131 0.000 0.804 250 A CB -0.189 18.882 19.000 0.117 0.000 0.834 250 A HN 0.295 nan 8.150 nan 0.000 0.482 251 K N -0.336 120.131 120.400 0.111 0.000 2.511 251 K HA 0.280 4.601 4.320 0.002 0.000 0.280 251 K C 1.222 177.886 176.600 0.107 0.000 1.008 251 K CA 0.848 57.200 56.287 0.108 0.000 1.050 251 K CB 0.053 32.602 32.500 0.082 0.000 0.889 251 K HN 0.573 nan 8.250 nan 0.000 0.484 252 G N 1.976 110.842 108.800 0.111 0.000 2.217 252 G HA2 -0.275 3.686 3.960 0.002 0.000 0.246 252 G HA3 -0.275 3.686 3.960 0.002 0.000 0.246 252 G C 0.595 175.533 174.900 0.064 0.000 0.990 252 G CA 0.245 45.397 45.100 0.088 0.000 0.627 252 G HN 0.526 nan 8.290 nan 0.000 0.522 253 L N 0.107 121.366 121.223 0.061 0.000 1.970 253 L HA 0.315 4.656 4.340 0.002 0.000 0.212 253 L C 1.318 178.164 176.870 -0.040 0.000 1.071 253 L CA 1.931 56.779 54.840 0.012 0.000 0.751 253 L CB -0.696 41.372 42.059 0.016 0.000 0.889 253 L HN 0.328 nan 8.230 nan 0.000 0.432 254 L N -0.069 121.104 121.223 -0.082 0.000 2.360 254 L HA 0.406 4.747 4.340 0.002 0.000 0.271 254 L C -2.095 174.833 176.870 0.097 0.000 1.057 254 L CA -1.707 53.074 54.840 -0.099 0.000 0.803 254 L CB 0.059 41.819 42.059 -0.498 0.000 1.207 254 L HN -0.038 nan 8.230 nan 0.000 0.445 255 P HA 0.009 nan 4.420 nan 0.000 0.264 255 P C -0.272 177.169 177.300 0.236 0.000 1.183 255 P CA 0.072 63.272 63.100 0.166 0.000 0.763 255 P CB 0.492 32.282 31.700 0.149 0.000 0.807 256 D N 1.405 121.904 120.400 0.165 0.000 2.263 256 D HA -0.121 4.520 4.640 0.002 0.000 0.208 256 D C 1.069 177.436 176.300 0.111 0.000 0.971 256 D CA 1.158 55.242 54.000 0.140 0.000 0.867 256 D CB -0.491 40.357 40.800 0.081 0.000 0.929 256 D HN 0.601 nan 8.370 nan 0.000 0.492 257 N N -0.188 118.579 118.700 0.112 0.000 2.295 257 N HA -0.097 4.644 4.740 0.002 0.000 0.221 257 N C 0.441 176.018 175.510 0.113 0.000 1.129 257 N CA -0.382 52.715 53.050 0.078 0.000 0.836 257 N CB 0.054 38.563 38.487 0.038 0.000 1.040 257 N HN 0.098 nan 8.380 nan 0.000 0.494 258 H N 2.788 121.930 119.070 0.120 0.000 2.928 258 H HA 0.054 4.611 4.556 0.002 0.000 0.338 258 H C -1.219 174.181 175.328 0.119 0.000 1.047 258 H CA -0.758 55.386 56.048 0.161 0.000 1.435 258 H CB 1.531 31.492 29.762 0.331 0.000 1.428 258 H HN 0.168 nan 8.280 nan 0.000 0.590 259 P HA -0.114 nan 4.420 nan 0.000 0.222 259 P C 0.409 177.804 177.300 0.159 0.000 1.147 259 P CA 1.180 64.305 63.100 0.042 0.000 0.790 259 P CB 0.258 31.924 31.700 -0.056 0.000 0.780 260 Q N -0.503 119.567 119.800 0.450 0.000 2.280 260 Q HA 0.133 4.474 4.340 0.002 0.000 0.202 260 Q C 0.529 176.572 176.000 0.072 0.000 0.903 260 Q CA -0.143 55.855 55.803 0.326 0.000 0.948 260 Q CB 0.121 29.130 28.738 0.452 0.000 1.058 260 Q HN 0.048 nan 8.270 nan 0.000 0.493 261 S N 0.275 115.897 115.700 -0.130 0.000 2.474 261 S HA 0.391 4.862 4.470 0.002 0.000 0.276 261 S C 0.476 174.831 174.600 -0.408 0.000 1.227 261 S CA -0.312 57.449 58.200 -0.732 0.000 1.050 261 S CB 0.935 63.830 63.200 -0.508 0.000 0.939 261 S HN 0.362 nan 8.310 nan 0.000 0.490 262 A N 4.562 127.122 122.820 -0.434 0.000 2.460 262 A HA 0.598 4.919 4.320 0.002 0.000 0.258 262 A C 1.799 179.250 177.584 -0.222 0.000 1.300 262 A CA 0.384 52.262 52.037 -0.264 0.000 0.913 262 A CB -0.585 18.284 19.000 -0.218 0.000 1.031 262 A HN 1.053 nan 8.150 nan 0.000 0.512 263 A N 0.250 122.913 122.820 -0.262 0.000 1.908 263 A HA 0.077 4.398 4.320 0.002 0.000 0.218 263 A C 2.184 179.694 177.584 -0.123 0.000 1.181 263 A CA 1.836 53.766 52.037 -0.178 0.000 0.627 263 A CB -0.590 18.310 19.000 -0.167 0.000 0.818 263 A HN 1.177 nan 8.150 nan 0.000 0.445 264 A N -2.005 120.744 122.820 -0.119 0.000 2.238 264 A HA 0.275 4.596 4.320 0.002 0.000 0.208 264 A C 1.391 178.922 177.584 -0.088 0.000 1.177 264 A CA 1.483 53.466 52.037 -0.090 0.000 0.804 264 A CB -0.431 18.520 19.000 -0.081 0.000 0.823 264 A HN 0.425 nan 8.150 nan 0.000 0.482 265 T N -1.333 113.164 114.554 -0.095 0.000 3.697 265 T HA 0.197 4.548 4.350 0.002 0.000 0.260 265 T C 1.089 175.768 174.700 -0.035 0.000 0.998 265 T CA -0.361 61.699 62.100 -0.068 0.000 1.128 265 T CB -0.499 68.311 68.868 -0.096 0.000 1.082 265 T HN 0.483 nan 8.240 nan 0.000 0.541 266 R N 0.631 121.094 120.500 -0.061 0.000 2.073 266 R HA -0.005 4.336 4.340 0.002 0.000 0.234 266 R C 2.365 178.614 176.300 -0.085 0.000 1.134 266 R CA 1.810 57.860 56.100 -0.084 0.000 0.952 266 R CB -0.486 29.752 30.300 -0.103 0.000 0.850 266 R HN 0.494 nan 8.270 nan 0.000 0.433 267 A N 0.631 123.415 122.820 -0.059 0.000 1.865 267 A HA -0.231 4.090 4.320 0.002 0.000 0.217 267 A C 2.049 179.619 177.584 -0.024 0.000 1.191 267 A CA 1.562 53.559 52.037 -0.068 0.000 0.623 267 A CB -0.951 18.032 19.000 -0.027 0.000 0.826 267 A HN 0.537 nan 8.150 nan 0.000 0.444 268 F N 0.677 120.580 119.950 -0.079 0.000 2.216 268 F HA -0.043 4.485 4.527 0.001 0.000 0.300 268 F C 2.447 178.254 175.800 0.011 0.000 1.085 268 F CA 1.072 59.052 58.000 -0.034 0.000 1.326 268 F CB -0.181 38.795 39.000 -0.041 0.000 1.027 268 F HN 0.256 nan 8.300 nan 0.000 0.497 269 A N 0.328 123.201 122.820 0.089 0.000 1.872 269 A HA -0.059 4.262 4.320 0.002 0.000 0.214 269 A C 2.232 179.839 177.584 0.038 0.000 1.187 269 A CA 1.495 53.591 52.037 0.098 0.000 0.614 269 A CB -0.977 18.040 19.000 0.028 0.000 0.826 269 A HN 0.422 nan 8.150 nan 0.000 0.442 270 L N -0.818 120.311 121.223 -0.158 0.000 2.109 270 L HA -0.121 4.220 4.340 0.002 0.000 0.207 270 L C 3.050 179.762 176.870 -0.263 0.000 1.086 270 L CA 0.973 55.589 54.840 -0.375 0.000 0.760 270 L CB -0.648 40.882 42.059 -0.882 0.000 0.910 270 L HN 0.439 nan 8.230 nan 0.000 0.437 271 A N -0.589 122.092 122.820 -0.232 0.000 1.933 271 A HA -0.174 4.147 4.320 0.002 0.000 0.218 271 A C 2.164 179.654 177.584 -0.156 0.000 1.175 271 A CA 1.302 53.240 52.037 -0.166 0.000 0.628 271 A CB -0.171 18.724 19.000 -0.176 0.000 0.814 271 A HN 0.405 nan 8.150 nan 0.000 0.444 272 Q N -0.781 118.885 119.800 -0.223 0.000 2.352 272 Q HA 0.094 4.435 4.340 0.002 0.000 0.212 272 Q C 1.131 177.009 176.000 -0.203 0.000 0.888 272 Q CA 0.534 56.191 55.803 -0.243 0.000 0.934 272 Q CB -0.680 27.789 28.738 -0.448 0.000 1.093 272 Q HN 0.833 nan 8.270 nan 0.000 0.523 273 C N 1.745 120.986 119.300 -0.098 0.000 2.727 273 C HA 0.204 4.665 4.460 0.002 0.000 0.401 273 C C 1.486 176.353 174.990 -0.205 0.000 1.294 273 C CA -0.205 58.691 59.018 -0.202 0.000 2.134 273 C CB 0.582 28.343 27.740 0.035 0.000 2.724 273 C HN 0.475 nan 8.230 nan 0.000 0.677 274 D N 0.846 121.084 120.400 -0.270 0.000 2.525 274 D HA 0.072 4.713 4.640 0.002 0.000 0.248 274 D C 0.286 176.474 176.300 -0.187 0.000 1.000 274 D CA 0.368 54.244 54.000 -0.208 0.000 0.923 274 D CB -0.359 40.311 40.800 -0.217 0.000 1.101 274 D HN 0.481 nan 8.370 nan 0.000 0.493 275 V N 0.873 120.688 119.914 -0.164 0.000 2.459 275 V HA 0.382 4.503 4.120 0.002 0.000 0.295 275 V C -0.499 175.565 176.094 -0.051 0.000 1.029 275 V CA -1.131 61.094 62.300 -0.124 0.000 0.874 275 V CB 1.899 33.673 31.823 -0.081 0.000 0.985 275 V HN 0.431 nan 8.190 nan 0.000 0.438 276 C N 6.020 125.287 119.300 -0.056 0.000 2.346 276 C HA 0.706 5.167 4.460 0.002 0.000 0.326 276 C C -0.249 174.849 174.990 0.179 0.000 1.224 276 C CA -0.332 58.754 59.018 0.114 0.000 1.408 276 C CB 0.486 28.358 27.740 0.220 0.000 2.089 276 C HN 0.705 nan 8.230 nan 0.000 0.456 277 V N 8.217 128.232 119.914 0.168 0.000 2.334 277 V HA 0.292 4.413 4.120 0.002 0.000 0.267 277 V C 0.172 176.361 176.094 0.158 0.000 1.040 277 V CA -0.093 62.294 62.300 0.145 0.000 0.866 277 V CB 0.735 32.622 31.823 0.107 0.000 1.019 277 V HN 0.746 nan 8.190 nan 0.000 0.468 278 L N 6.591 127.904 121.223 0.150 0.000 2.281 278 L HA 0.502 4.843 4.340 0.002 0.000 0.285 278 L C -0.219 176.695 176.870 0.073 0.000 1.074 278 L CA 0.088 54.993 54.840 0.109 0.000 0.817 278 L CB 0.756 42.850 42.059 0.059 0.000 1.168 278 L HN 0.500 nan 8.230 nan 0.000 0.434 279 I N 3.308 123.920 120.570 0.070 0.000 2.437 279 I HA 0.299 4.470 4.170 0.002 0.000 0.279 279 I C 0.867 177.016 176.117 0.053 0.000 1.028 279 I CA -0.505 60.828 61.300 0.055 0.000 1.142 279 I CB 1.428 39.458 38.000 0.050 0.000 1.266 279 I HN 0.836 nan 8.210 nan 0.000 0.461 280 G N 4.830 113.656 108.800 0.043 0.000 2.323 280 G HA2 -0.069 3.892 3.960 0.002 0.000 0.292 280 G HA3 -0.069 3.892 3.960 0.002 0.000 0.292 280 G C -0.016 174.905 174.900 0.034 0.000 1.040 280 G CA 0.299 45.427 45.100 0.045 0.000 0.942 280 G HN 0.983 nan 8.290 nan 0.000 0.506 281 A N -0.145 122.683 122.820 0.014 0.000 2.408 281 A HA 0.828 5.149 4.320 0.002 0.000 0.295 281 A C 0.119 177.681 177.584 -0.037 0.000 1.040 281 A CA -0.659 51.376 52.037 -0.004 0.000 0.707 281 A CB 1.173 20.188 19.000 0.025 0.000 1.235 281 A HN 0.464 nan 8.150 nan 0.000 0.418 282 R N 1.159 121.620 120.500 -0.066 0.000 2.410 282 R HA 0.336 4.677 4.340 0.002 0.000 0.288 282 R C -0.425 175.809 176.300 -0.110 0.000 1.051 282 R CA -0.749 55.299 56.100 -0.087 0.000 1.021 282 R CB 0.951 31.203 30.300 -0.081 0.000 1.032 282 R HN 0.545 nan 8.270 nan 0.000 0.481 283 L N 4.893 126.029 121.223 -0.146 0.000 2.650 283 L HA 0.006 4.347 4.340 0.002 0.000 0.239 283 L C 0.111 176.896 176.870 -0.141 0.000 1.412 283 L CA 0.277 55.005 54.840 -0.186 0.000 1.219 283 L CB -1.409 40.442 42.059 -0.347 0.000 1.534 283 L HN 0.608 nan 8.230 nan 0.000 0.430 284 N N -1.490 117.110 118.700 -0.166 0.000 2.752 284 N HA 0.075 4.816 4.740 0.002 0.000 0.316 284 N C 1.253 176.449 175.510 -0.523 0.000 1.343 284 N CA -0.212 52.717 53.050 -0.201 0.000 0.875 284 N CB -0.461 38.006 38.487 -0.034 0.000 1.120 284 N HN 0.302 nan 8.380 nan 0.000 0.562 285 W N -0.522 120.457 121.300 -0.535 0.000 2.350 285 W HA -0.022 4.639 4.660 0.001 0.000 0.289 285 W C 1.031 177.439 176.519 -0.185 0.000 1.215 285 W CA 0.387 57.471 57.345 -0.435 0.000 1.236 285 W CB -1.205 28.215 29.460 -0.066 0.000 1.130 285 W HN 0.280 nan 8.180 nan 0.000 0.541 286 L N 0.803 121.433 121.223 -0.989 0.000 2.275 286 L HA -0.082 4.259 4.340 0.002 0.000 0.215 286 L C 2.311 178.971 176.870 -0.351 0.000 1.119 286 L CA 1.049 55.361 54.840 -0.880 0.000 0.790 286 L CB -0.415 41.099 42.059 -0.908 0.000 0.919 286 L HN -0.077 nan 8.230 nan 0.000 0.443 287 M N -0.965 118.512 119.600 -0.204 0.000 2.576 287 M HA 0.128 4.609 4.480 0.002 0.000 0.322 287 M C -0.051 176.396 176.300 0.244 0.000 1.184 287 M CA -0.017 55.331 55.300 0.080 0.000 0.967 287 M CB 0.846 33.551 32.600 0.176 0.000 1.372 287 M HN 0.003 nan 8.290 nan 0.000 0.509 288 Q N 0.039 119.879 119.800 0.068 0.000 2.461 288 Q HA -0.212 4.129 4.340 0.002 0.000 0.273 288 Q C -0.113 176.025 176.000 0.231 0.000 1.163 288 Q CA 0.867 56.780 55.803 0.182 0.000 0.929 288 Q CB -2.522 26.386 28.738 0.284 0.000 1.334 288 Q HN 0.618 nan 8.270 nan 0.000 0.499 289 H N -3.645 115.502 119.070 0.129 0.000 2.861 289 H HA -0.236 4.321 4.556 0.001 0.000 0.289 289 H C 1.209 176.472 175.328 -0.109 0.000 1.176 289 H CA 1.632 57.691 56.048 0.017 0.000 1.146 289 H CB -1.770 28.017 29.762 0.042 0.000 1.330 289 H HN 1.006 nan 8.280 nan 0.000 0.379 290 G N 0.441 109.152 108.800 -0.149 0.000 2.225 290 G HA2 -0.337 3.624 3.960 0.002 0.000 0.267 290 G HA3 -0.337 3.624 3.960 0.002 0.000 0.267 290 G C 0.283 174.922 174.900 -0.435 0.000 1.024 290 G CA 1.273 45.958 45.100 -0.691 0.000 0.784 290 G HN 0.883 nan 8.290 nan 0.000 0.507 291 K N -1.945 118.448 120.400 -0.012 0.000 2.499 291 K HA 0.822 5.143 4.320 0.002 0.000 0.277 291 K C 0.640 177.418 176.600 0.296 0.000 1.025 291 K CA -0.424 55.946 56.287 0.137 0.000 0.900 291 K CB 1.528 34.075 32.500 0.080 0.000 1.494 291 K HN 1.763 nan 8.250 nan 0.000 0.442 292 G N 1.056 109.984 108.800 0.214 0.000 2.545 292 G HA2 -0.323 3.638 3.960 0.002 0.000 0.216 292 G HA3 -0.323 3.638 3.960 0.002 0.000 0.216 292 G C 0.371 175.376 174.900 0.174 0.000 1.314 292 G CA 0.185 45.391 45.100 0.177 0.000 0.906 292 G HN 0.893 nan 8.290 nan 0.000 0.563 293 K N -0.956 119.516 120.400 0.119 0.000 2.211 293 K HA -0.023 4.298 4.320 0.002 0.000 0.203 293 K C 2.353 178.976 176.600 0.039 0.000 1.050 293 K CA 2.452 58.782 56.287 0.071 0.000 0.945 293 K CB -0.453 32.074 32.500 0.045 0.000 0.732 293 K HN 1.047 nan 8.250 nan 0.000 0.451 294 T N -1.655 112.914 114.554 0.024 0.000 3.035 294 T HA -0.089 4.262 4.350 0.002 0.000 0.268 294 T C 0.596 175.083 174.700 -0.354 0.000 1.109 294 T CA 0.281 62.275 62.100 -0.176 0.000 1.119 294 T CB -0.291 68.424 68.868 -0.255 0.000 0.900 294 T HN 0.533 nan 8.240 nan 0.000 0.503 295 W N 0.875 122.188 121.300 0.022 0.000 2.926 295 W HA 0.608 5.269 4.660 0.002 0.000 0.419 295 W C 1.426 177.935 176.519 -0.016 0.000 0.993 295 W CA -0.476 56.877 57.345 0.012 0.000 2.025 295 W CB -0.010 29.480 29.460 0.050 0.000 1.152 295 W HN 0.322 nan 8.180 nan 0.000 0.659 296 G N 1.444 110.312 108.800 0.115 0.000 2.198 296 G HA2 -0.352 3.609 3.960 0.002 0.000 0.260 296 G HA3 -0.352 3.609 3.960 0.002 0.000 0.260 296 G C 0.274 175.219 174.900 0.074 0.000 1.025 296 G CA 0.285 45.419 45.100 0.058 0.000 0.769 296 G HN 0.338 nan 8.290 nan 0.000 0.507 297 D N -0.512 119.955 120.400 0.112 0.000 2.811 297 D HA -0.171 4.470 4.640 0.002 0.000 0.231 297 D C 0.697 177.038 176.300 0.069 0.000 1.157 297 D CA 2.043 56.097 54.000 0.091 0.000 0.716 297 D CB -0.975 39.861 40.800 0.059 0.000 1.077 297 D HN 1.113 nan 8.370 nan 0.000 0.428 298 E N -1.078 119.171 120.200 0.082 0.000 2.416 298 E HA 0.559 4.910 4.350 0.002 0.000 0.273 298 E C -0.718 175.898 176.600 0.027 0.000 0.935 298 E CA -1.206 55.218 56.400 0.039 0.000 0.784 298 E CB 1.703 31.412 29.700 0.014 0.000 1.301 298 E HN -0.022 nan 8.360 nan 0.000 0.454 299 L N 1.876 123.092 121.223 -0.012 0.000 2.281 299 L HA 0.317 4.658 4.340 0.002 0.000 0.285 299 L C -0.597 176.200 176.870 -0.122 0.000 1.074 299 L CA -0.389 54.426 54.840 -0.041 0.000 0.817 299 L CB 0.334 42.381 42.059 -0.019 0.000 1.168 299 L HN 0.419 nan 8.230 nan 0.000 0.434 300 K N 4.277 124.507 120.400 -0.283 0.000 2.138 300 K HA 0.244 4.565 4.320 0.002 0.000 0.251 300 K C -0.383 175.922 176.600 -0.492 0.000 1.015 300 K CA -0.376 55.628 56.287 -0.471 0.000 0.917 300 K CB 0.400 32.436 32.500 -0.773 0.000 1.021 300 K HN 0.494 nan 8.250 nan 0.000 0.485 301 K N 2.023 122.201 120.400 -0.370 0.000 2.284 301 K HA 0.169 4.490 4.320 0.002 0.000 0.287 301 K C -0.706 175.721 176.600 -0.288 0.000 1.081 301 K CA -0.149 55.999 56.287 -0.232 0.000 0.910 301 K CB 0.197 32.617 32.500 -0.133 0.000 1.088 301 K HN 0.306 nan 8.250 nan 0.000 0.478 302 Y N 1.102 121.366 120.300 -0.060 0.000 2.342 302 Y HA 0.217 4.767 4.550 0.001 0.000 0.334 302 Y C 0.338 176.220 175.900 -0.030 0.000 1.067 302 Y CA -0.914 57.154 58.100 -0.053 0.000 1.128 302 Y CB 1.303 39.707 38.460 -0.093 0.000 1.200 302 Y HN 0.190 nan 8.280 nan 0.000 0.464 303 V N 3.977 123.980 119.914 0.148 0.000 2.427 303 V HA 0.375 4.496 4.120 0.002 0.000 0.286 303 V C -0.486 175.669 176.094 0.103 0.000 1.034 303 V CA -0.774 61.583 62.300 0.096 0.000 0.893 303 V CB 1.424 33.287 31.823 0.067 0.000 0.982 303 V HN 0.744 nan 8.190 nan 0.000 0.452 304 Q N 4.032 123.868 119.800 0.060 0.000 2.304 304 Q HA 0.604 4.945 4.340 0.002 0.000 0.270 304 Q C -1.573 174.442 176.000 0.024 0.000 1.035 304 Q CA -0.554 55.270 55.803 0.034 0.000 0.781 304 Q CB 1.998 30.731 28.738 -0.009 0.000 1.261 304 Q HN 0.758 nan 8.270 nan 0.000 0.444 305 I N 3.746 124.332 120.570 0.027 0.000 2.328 305 I HA 0.406 4.577 4.170 0.002 0.000 0.287 305 I C -0.591 175.538 176.117 0.019 0.000 1.012 305 I CA -0.245 61.069 61.300 0.023 0.000 1.195 305 I CB 1.151 39.168 38.000 0.029 0.000 1.350 305 I HN 0.552 nan 8.210 nan 0.000 0.464 306 D N 4.728 125.135 120.400 0.013 0.000 2.602 306 D HA 0.283 4.924 4.640 0.002 0.000 0.236 306 D C 0.276 176.584 176.300 0.013 0.000 1.209 306 D CA -0.518 53.488 54.000 0.010 0.000 0.831 306 D CB 2.976 43.772 40.800 -0.006 0.000 1.478 306 D HN 0.421 nan 8.370 nan 0.000 0.438 307 I N 1.108 121.688 120.570 0.016 0.000 2.716 307 I HA -0.077 4.094 4.170 0.002 0.000 0.259 307 I C 0.577 176.700 176.117 0.010 0.000 1.172 307 I CA 0.701 62.013 61.300 0.020 0.000 1.478 307 I CB 0.329 38.348 38.000 0.032 0.000 1.104 307 I HN 0.206 nan 8.210 nan 0.000 0.439 308 Q N 0.603 120.403 119.800 -0.001 0.000 2.377 308 Q HA 0.330 4.671 4.340 0.002 0.000 0.249 308 Q C 0.817 176.811 176.000 -0.009 0.000 1.005 308 Q CA 0.380 56.178 55.803 -0.008 0.000 0.912 308 Q CB 1.428 30.154 28.738 -0.019 0.000 1.223 308 Q HN 0.366 nan 8.270 nan 0.000 0.459 309 A N 4.228 127.045 122.820 -0.004 0.000 1.908 309 A HA -0.197 4.124 4.320 0.002 0.000 0.218 309 A C 1.398 178.976 177.584 -0.011 0.000 1.181 309 A CA 1.841 53.875 52.037 -0.005 0.000 0.627 309 A CB -0.576 18.424 19.000 -0.001 0.000 0.818 309 A HN 0.897 nan 8.150 nan 0.000 0.445 310 N N -0.314 118.378 118.700 -0.012 0.000 2.449 310 N HA -0.039 4.702 4.740 0.002 0.000 0.191 310 N C 0.932 176.429 175.510 -0.021 0.000 1.161 310 N CA 1.103 54.144 53.050 -0.015 0.000 0.863 310 N CB -0.001 38.478 38.487 -0.013 0.000 0.980 310 N HN 0.453 nan 8.380 nan 0.000 0.458 311 E N 0.341 120.526 120.200 -0.025 0.000 2.208 311 E HA 0.030 4.381 4.350 0.002 0.000 0.193 311 E C 0.360 176.934 176.600 -0.044 0.000 0.988 311 E CA 0.423 56.802 56.400 -0.035 0.000 0.828 311 E CB -0.094 29.583 29.700 -0.038 0.000 0.763 311 E HN 0.238 nan 8.360 nan 0.000 0.478 312 M N 1.410 120.988 119.600 -0.037 0.000 2.249 312 M HA 0.006 4.487 4.480 0.002 0.000 0.340 312 M C -0.029 176.244 176.300 -0.044 0.000 1.166 312 M CA 0.706 55.980 55.300 -0.043 0.000 1.115 312 M CB 0.118 32.702 32.600 -0.027 0.000 1.606 312 M HN 0.029 nan 8.290 nan 0.000 0.448 313 D N -0.083 120.282 120.400 -0.058 0.000 3.059 313 D HA -0.161 4.480 4.640 0.002 0.000 0.220 313 D C 1.103 177.373 176.300 -0.050 0.000 1.169 313 D CA 1.379 55.348 54.000 -0.052 0.000 0.902 313 D CB -1.356 39.425 40.800 -0.032 0.000 1.116 313 D HN 0.817 nan 8.370 nan 0.000 0.417 314 S N -1.618 114.049 115.700 -0.055 0.000 2.474 314 S HA -0.064 4.407 4.470 0.002 0.000 0.235 314 S C 1.430 176.013 174.600 -0.028 0.000 0.997 314 S CA 1.015 59.194 58.200 -0.036 0.000 0.949 314 S CB 0.465 63.647 63.200 -0.029 0.000 0.766 314 S HN 0.396 nan 8.310 nan 0.000 0.517 315 N N -0.750 117.918 118.700 -0.054 0.000 2.496 315 N HA 0.151 4.892 4.740 0.002 0.000 0.262 315 N C -0.515 174.953 175.510 -0.071 0.000 0.981 315 N CA 0.112 53.137 53.050 -0.040 0.000 0.903 315 N CB 0.645 39.122 38.487 -0.016 0.000 1.737 315 N HN 0.242 nan 8.380 nan 0.000 0.715 316 Q N 1.098 120.822 119.800 -0.127 0.000 2.423 316 Q HA 0.505 4.846 4.340 0.002 0.000 0.278 316 Q C -2.716 173.240 176.000 -0.072 0.000 1.097 316 Q CA -1.685 54.058 55.803 -0.100 0.000 0.809 316 Q CB 2.240 30.899 28.738 -0.132 0.000 1.391 316 Q HN 0.029 nan 8.270 nan 0.000 0.428 317 P HA 0.051 nan 4.420 nan 0.000 0.262 317 P C -0.530 176.792 177.300 0.036 0.000 1.182 317 P CA 0.220 63.320 63.100 -0.000 0.000 0.761 317 P CB 0.389 32.093 31.700 0.008 0.000 0.795 318 I N 2.898 123.478 120.570 0.017 0.000 2.307 318 I HA 0.159 4.330 4.170 0.002 0.000 0.289 318 I C 1.449 177.593 176.117 0.045 0.000 1.021 318 I CA -0.485 60.844 61.300 0.048 0.000 1.224 318 I CB 0.603 38.602 38.000 -0.002 0.000 1.376 318 I HN 0.405 nan 8.210 nan 0.000 0.470 319 A N 5.732 128.588 122.820 0.059 0.000 1.933 319 A HA 0.110 4.431 4.320 0.002 0.000 0.218 319 A C 1.218 178.815 177.584 0.022 0.000 1.175 319 A CA 1.508 53.561 52.037 0.027 0.000 0.628 319 A CB 0.062 19.068 19.000 0.010 0.000 0.814 319 A HN 0.744 nan 8.150 nan 0.000 0.444 320 A N 0.263 123.103 122.820 0.033 0.000 2.763 320 A HA 0.595 4.916 4.320 0.002 0.000 0.325 320 A C -2.989 174.611 177.584 0.027 0.000 1.209 320 A CA -1.505 50.547 52.037 0.025 0.000 0.764 320 A CB 0.544 19.558 19.000 0.024 0.000 1.120 320 A HN 0.182 nan 8.150 nan 0.000 0.463 321 P HA 0.296 nan 4.420 nan 0.000 0.282 321 P C -0.484 176.823 177.300 0.011 0.000 1.274 321 P CA 0.086 63.193 63.100 0.011 0.000 0.770 321 P CB 1.495 33.197 31.700 0.003 0.000 0.867 322 V N 5.427 125.349 119.914 0.013 0.000 2.326 322 V HA 0.190 4.311 4.120 0.002 0.000 0.281 322 V C 0.294 176.395 176.094 0.012 0.000 1.015 322 V CA -0.704 61.604 62.300 0.014 0.000 0.823 322 V CB 1.878 33.711 31.823 0.018 0.000 1.009 322 V HN 0.253 nan 8.190 nan 0.000 0.436 323 V N 4.787 124.707 119.914 0.010 0.000 2.350 323 V HA 0.973 5.094 4.120 0.002 0.000 0.276 323 V C 0.687 176.789 176.094 0.013 0.000 1.028 323 V CA 0.463 62.769 62.300 0.010 0.000 0.860 323 V CB 0.860 32.687 31.823 0.007 0.000 0.990 323 V HN 1.088 nan 8.190 nan 0.000 0.453 324 G N 4.131 112.941 108.800 0.017 0.000 2.321 324 G HA2 0.375 4.336 3.960 0.002 0.000 0.296 324 G HA3 0.375 4.336 3.960 0.002 0.000 0.296 324 G C -1.515 173.401 174.900 0.027 0.000 1.287 324 G CA -0.445 44.668 45.100 0.021 0.000 0.846 324 G HN 0.828 nan 8.290 nan 0.000 0.508 325 D N -0.865 119.553 120.400 0.031 0.000 2.345 325 D HA 0.388 5.029 4.640 0.002 0.000 0.247 325 D C 1.431 177.751 176.300 0.033 0.000 1.108 325 D CA -0.638 53.385 54.000 0.039 0.000 0.894 325 D CB 1.365 42.190 40.800 0.042 0.000 1.203 325 D HN 0.323 nan 8.370 nan 0.000 0.430 326 I N 1.339 121.933 120.570 0.041 0.000 2.194 326 I HA -0.278 3.893 4.170 0.002 0.000 0.246 326 I C 2.510 178.638 176.117 0.018 0.000 1.093 326 I CA 1.293 62.613 61.300 0.033 0.000 1.355 326 I CB -0.314 37.712 38.000 0.044 0.000 1.046 326 I HN 0.589 nan 8.210 nan 0.000 0.413 327 K N 0.591 120.999 120.400 0.013 0.000 2.009 327 K HA -0.201 4.120 4.320 0.002 0.000 0.210 327 K C 2.292 178.894 176.600 0.003 0.000 1.049 327 K CA 2.107 58.395 56.287 0.001 0.000 0.929 327 K CB -0.058 32.438 32.500 -0.007 0.000 0.714 327 K HN 0.203 nan 8.250 nan 0.000 0.440 328 S N 0.477 116.182 115.700 0.008 0.000 2.356 328 S HA -0.154 4.317 4.470 0.002 0.000 0.223 328 S C 2.036 176.641 174.600 0.009 0.000 1.032 328 S CA 1.253 59.458 58.200 0.008 0.000 1.005 328 S CB -0.299 62.908 63.200 0.012 0.000 0.867 328 S HN 0.527 nan 8.310 nan 0.000 0.449 329 A N 1.183 124.011 122.820 0.013 0.000 1.873 329 A HA -0.015 4.306 4.320 0.002 0.000 0.215 329 A C 2.365 179.956 177.584 0.011 0.000 1.186 329 A CA 1.469 53.514 52.037 0.013 0.000 0.616 329 A CB -0.929 18.081 19.000 0.017 0.000 0.823 329 A HN 0.333 nan 8.150 nan 0.000 0.442 330 V N -0.205 119.715 119.914 0.009 0.000 2.343 330 V HA -0.217 3.904 4.120 0.002 0.000 0.247 330 V C 2.813 178.908 176.094 0.002 0.000 1.051 330 V CA 2.289 64.592 62.300 0.005 0.000 1.036 330 V CB -0.870 30.952 31.823 -0.001 0.000 0.654 330 V HN 0.674 nan 8.190 nan 0.000 0.451 331 S N -0.392 115.308 115.700 0.000 0.000 2.370 331 S HA -0.169 4.302 4.470 0.002 0.000 0.226 331 S C 1.919 176.521 174.600 0.002 0.000 1.033 331 S CA 1.782 59.982 58.200 -0.001 0.000 1.011 331 S CB -0.288 62.911 63.200 -0.001 0.000 0.852 331 S HN 0.520 nan 8.310 nan 0.000 0.457 332 L N 0.378 121.604 121.223 0.005 0.000 2.095 332 L HA 0.042 4.383 4.340 0.002 0.000 0.204 332 L C 2.435 179.310 176.870 0.007 0.000 1.080 332 L CA 0.644 55.487 54.840 0.006 0.000 0.759 332 L CB -0.445 41.618 42.059 0.007 0.000 0.914 332 L HN 0.334 nan 8.230 nan 0.000 0.439 333 L N 0.058 121.286 121.223 0.009 0.000 2.083 333 L HA -0.188 4.153 4.340 0.002 0.000 0.209 333 L C 2.679 179.555 176.870 0.010 0.000 1.083 333 L CA 1.663 56.510 54.840 0.011 0.000 0.752 333 L CB -0.486 41.581 42.059 0.014 0.000 0.899 333 L HN 0.079 nan 8.230 nan 0.000 0.433 334 R N -0.474 120.031 120.500 0.007 0.000 2.096 334 R HA -0.198 4.143 4.340 0.002 0.000 0.240 334 R C 2.302 178.606 176.300 0.007 0.000 1.139 334 R CA 2.044 58.147 56.100 0.006 0.000 0.952 334 R CB -0.286 30.015 30.300 0.001 0.000 0.854 334 R HN 0.371 nan 8.270 nan 0.000 0.436 335 K N -0.193 120.210 120.400 0.006 0.000 2.097 335 K HA -0.040 4.281 4.320 0.002 0.000 0.205 335 K C 2.117 178.722 176.600 0.007 0.000 1.050 335 K CA 1.099 57.389 56.287 0.006 0.000 0.938 335 K CB -0.065 32.438 32.500 0.005 0.000 0.718 335 K HN 0.157 nan 8.250 nan 0.000 0.442 336 A N 1.249 124.074 122.820 0.008 0.000 1.908 336 A HA -0.134 4.187 4.320 0.002 0.000 0.218 336 A C 1.923 179.513 177.584 0.010 0.000 1.181 336 A CA 1.355 53.397 52.037 0.008 0.000 0.627 336 A CB -0.479 18.526 19.000 0.009 0.000 0.818 336 A HN 0.193 nan 8.150 nan 0.000 0.445 337 L N -1.022 120.207 121.223 0.012 0.000 2.591 337 L HA 0.093 4.434 4.340 0.002 0.000 0.228 337 L C 0.678 177.556 176.870 0.014 0.000 1.133 337 L CA -0.194 54.655 54.840 0.014 0.000 0.880 337 L CB -0.160 41.909 42.059 0.018 0.000 1.033 337 L HN 0.117 nan 8.230 nan 0.000 0.450 338 K N 1.293 121.700 120.400 0.012 0.000 2.430 338 K HA 0.189 4.510 4.320 0.002 0.000 0.280 338 K C 1.058 177.665 176.600 0.012 0.000 1.063 338 K CA 1.010 57.304 56.287 0.011 0.000 1.071 338 K CB -0.082 32.423 32.500 0.009 0.000 0.899 338 K HN 0.235 nan 8.250 nan 0.000 0.473 339 G N 2.132 110.940 108.800 0.014 0.000 2.176 339 G HA2 -0.253 3.708 3.960 0.002 0.000 0.253 339 G HA3 -0.253 3.708 3.960 0.002 0.000 0.253 339 G C 0.229 175.138 174.900 0.015 0.000 0.979 339 G CA 0.034 45.142 45.100 0.014 0.000 0.641 339 G HN 0.916 nan 8.290 nan 0.000 0.530 340 A N 0.412 123.242 122.820 0.017 0.000 2.332 340 A HA 0.730 5.051 4.320 0.002 0.000 0.258 340 A C -1.169 176.429 177.584 0.023 0.000 1.087 340 A CA -0.626 51.422 52.037 0.018 0.000 0.802 340 A CB 0.041 19.051 19.000 0.018 0.000 1.042 340 A HN 0.227 nan 8.150 nan 0.000 0.489 341 P HA 0.152 nan 4.420 nan 0.000 0.269 341 P C -0.342 176.982 177.300 0.040 0.000 1.209 341 P CA -0.005 63.113 63.100 0.030 0.000 0.776 341 P CB 0.407 32.123 31.700 0.027 0.000 0.876 342 K N 1.198 121.626 120.400 0.047 0.000 2.180 342 K HA 0.427 4.748 4.320 0.002 0.000 0.251 342 K C 0.375 177.022 176.600 0.078 0.000 1.014 342 K CA -0.535 55.790 56.287 0.062 0.000 0.913 342 K CB 0.417 32.954 32.500 0.063 0.000 1.008 342 K HN 0.540 nan 8.250 nan 0.000 0.490 343 A N 1.726 124.611 122.820 0.107 0.000 2.520 343 A HA -0.071 4.250 4.320 0.002 0.000 0.235 343 A C 0.024 177.705 177.584 0.161 0.000 1.065 343 A CA -0.134 51.994 52.037 0.151 0.000 0.764 343 A CB -0.015 19.123 19.000 0.229 0.000 1.002 343 A HN 0.762 nan 8.150 nan 0.000 0.502 344 D N 1.563 122.069 120.400 0.176 0.000 2.586 344 D HA 0.199 4.840 4.640 0.002 0.000 0.234 344 D C 1.193 177.608 176.300 0.192 0.000 1.132 344 D CA 1.038 55.138 54.000 0.166 0.000 0.860 344 D CB 0.692 41.590 40.800 0.164 0.000 1.159 344 D HN 0.562 nan 8.370 nan 0.000 0.490 345 A N 4.831 127.725 122.820 0.124 0.000 2.015 345 A HA -0.144 4.177 4.320 0.002 0.000 0.219 345 A C 1.875 179.515 177.584 0.095 0.000 1.163 345 A CA 0.912 53.004 52.037 0.092 0.000 0.646 345 A CB -0.264 18.772 19.000 0.060 0.000 0.806 345 A HN 0.674 nan 8.150 nan 0.000 0.448 346 E N -0.882 119.393 120.200 0.125 0.000 2.150 346 E HA -0.171 4.181 4.350 0.002 0.000 0.193 346 E C 1.803 178.522 176.600 0.198 0.000 0.985 346 E CA 0.812 57.290 56.400 0.130 0.000 0.814 346 E CB -0.331 29.445 29.700 0.126 0.000 0.752 346 E HN 0.950 nan 8.360 nan 0.000 0.466 347 W N 2.099 123.426 121.300 0.046 0.000 2.452 347 W HA -0.183 4.478 4.660 0.001 0.000 0.313 347 W C 2.206 178.762 176.519 0.062 0.000 1.176 347 W CA 2.231 59.613 57.345 0.061 0.000 1.350 347 W CB -0.169 29.321 29.460 0.050 0.000 1.148 347 W HN 0.101 nan 8.180 nan 0.000 0.498 348 T N -1.598 112.886 114.554 -0.117 0.000 2.867 348 T HA -0.059 4.293 4.350 0.002 0.000 0.268 348 T C 1.977 176.571 174.700 -0.176 0.000 1.057 348 T CA 1.624 63.578 62.100 -0.243 0.000 1.136 348 T CB -1.147 67.694 68.868 -0.046 0.000 0.874 348 T HN 0.149 nan 8.240 nan 0.000 0.466 349 G N 0.827 109.579 108.800 -0.080 0.000 2.448 349 G HA2 0.188 4.149 3.960 0.002 0.000 0.218 349 G HA3 0.188 4.149 3.960 0.002 0.000 0.218 349 G C 1.837 176.680 174.900 -0.095 0.000 1.135 349 G CA 0.634 45.694 45.100 -0.066 0.000 0.784 349 G HN 0.731 nan 8.290 nan 0.000 0.543 350 A N 0.665 123.424 122.820 -0.101 0.000 1.898 350 A HA 0.159 4.480 4.320 0.002 0.000 0.216 350 A C 2.393 179.843 177.584 -0.223 0.000 1.181 350 A CA 1.024 52.990 52.037 -0.119 0.000 0.620 350 A CB -0.334 18.663 19.000 -0.005 0.000 0.819 350 A HN 0.335 nan 8.150 nan 0.000 0.442 351 L N -0.874 120.160 121.223 -0.315 0.000 2.027 351 L HA -0.149 4.192 4.340 0.002 0.000 0.206 351 L C 2.574 179.303 176.870 -0.234 0.000 1.074 351 L CA 1.727 56.371 54.840 -0.327 0.000 0.745 351 L CB -0.463 41.307 42.059 -0.481 0.000 0.898 351 L HN 0.308 nan 8.230 nan 0.000 0.433 352 K N 0.933 121.214 120.400 -0.198 0.000 2.152 352 K HA -0.130 4.191 4.320 0.002 0.000 0.206 352 K C 1.956 178.483 176.600 -0.123 0.000 1.048 352 K CA 1.550 57.755 56.287 -0.138 0.000 0.933 352 K CB -0.303 32.135 32.500 -0.102 0.000 0.721 352 K HN 0.245 nan 8.250 nan 0.000 0.447 353 A N 0.443 123.183 122.820 -0.132 0.000 1.898 353 A HA -0.107 4.214 4.320 0.002 0.000 0.216 353 A C 1.946 179.446 177.584 -0.141 0.000 1.181 353 A CA 1.644 53.609 52.037 -0.120 0.000 0.620 353 A CB -0.348 18.583 19.000 -0.114 0.000 0.819 353 A HN 0.340 nan 8.150 nan 0.000 0.442 354 K N -0.495 119.791 120.400 -0.189 0.000 2.217 354 K HA 0.029 4.350 4.320 0.002 0.000 0.202 354 K C 1.741 178.250 176.600 -0.152 0.000 1.051 354 K CA 0.978 57.142 56.287 -0.204 0.000 0.952 354 K CB -0.106 32.206 32.500 -0.314 0.000 0.736 354 K HN 0.296 nan 8.250 nan 0.000 0.453 355 V N 1.762 121.591 119.914 -0.141 0.000 2.358 355 V HA -0.244 3.877 4.120 0.002 0.000 0.246 355 V C 1.475 177.516 176.094 -0.089 0.000 1.047 355 V CA 1.863 64.095 62.300 -0.113 0.000 1.035 355 V CB -0.369 31.384 31.823 -0.117 0.000 0.658 355 V HN 0.280 nan 8.190 nan 0.000 0.452 356 D N 0.828 121.177 120.400 -0.085 0.000 2.097 356 D HA -0.111 4.530 4.640 0.002 0.000 0.195 356 D C 2.225 178.487 176.300 -0.063 0.000 0.989 356 D CA 1.688 55.648 54.000 -0.067 0.000 0.827 356 D CB -0.714 40.049 40.800 -0.063 0.000 0.966 356 D HN 0.446 nan 8.370 nan 0.000 0.456 357 G N 0.860 109.615 108.800 -0.074 0.000 2.421 357 G HA2 -0.276 3.685 3.960 0.002 0.000 0.216 357 G HA3 -0.276 3.685 3.960 0.002 0.000 0.216 357 G C 1.642 176.506 174.900 -0.060 0.000 1.171 357 G CA 0.626 45.685 45.100 -0.068 0.000 0.775 357 G HN 0.167 nan 8.290 nan 0.000 0.543 358 N N 0.702 119.360 118.700 -0.069 0.000 2.142 358 N HA -0.037 4.704 4.740 0.002 0.000 0.186 358 N C 2.128 177.611 175.510 -0.045 0.000 1.023 358 N CA 0.880 53.895 53.050 -0.058 0.000 0.852 358 N CB -0.259 38.188 38.487 -0.066 0.000 0.998 358 N HN 0.358 nan 8.380 nan 0.000 0.424 359 K N 0.661 121.033 120.400 -0.046 0.000 2.097 359 K HA 0.041 4.362 4.320 0.002 0.000 0.206 359 K C 1.994 178.578 176.600 -0.027 0.000 1.049 359 K CA 1.082 57.348 56.287 -0.035 0.000 0.933 359 K CB -0.097 32.382 32.500 -0.036 0.000 0.717 359 K HN 0.126 nan 8.250 nan 0.000 0.442 360 A N 1.834 124.635 122.820 -0.031 0.000 1.933 360 A HA -0.187 4.134 4.320 0.002 0.000 0.218 360 A C 1.895 179.467 177.584 -0.021 0.000 1.175 360 A CA 1.460 53.481 52.037 -0.025 0.000 0.628 360 A CB -0.251 18.732 19.000 -0.029 0.000 0.814 360 A HN 0.183 nan 8.150 nan 0.000 0.444 361 K N -0.988 119.397 120.400 -0.025 0.000 2.057 361 K HA -0.104 4.217 4.320 0.002 0.000 0.207 361 K C 1.896 178.488 176.600 -0.013 0.000 1.049 361 K CA 1.330 57.605 56.287 -0.020 0.000 0.931 361 K CB -0.310 32.175 32.500 -0.024 0.000 0.714 361 K HN 0.392 nan 8.250 nan 0.000 0.440 362 L N 1.029 122.243 121.223 -0.014 0.000 2.056 362 L HA -0.083 4.258 4.340 0.002 0.000 0.207 362 L C 2.155 179.024 176.870 -0.001 0.000 1.078 362 L CA 1.725 56.562 54.840 -0.006 0.000 0.749 362 L CB -0.726 41.328 42.059 -0.008 0.000 0.901 362 L HN 0.109 nan 8.230 nan 0.000 0.433 363 A N -0.499 122.318 122.820 -0.005 0.000 1.940 363 A HA -0.120 4.201 4.320 0.002 0.000 0.219 363 A C 2.340 179.924 177.584 -0.001 0.000 1.176 363 A CA 1.658 53.693 52.037 -0.003 0.000 0.631 363 A CB -1.577 17.419 19.000 -0.007 0.000 0.814 363 A HN 0.537 nan 8.150 nan 0.000 0.446 364 G N -0.338 108.460 108.800 -0.003 0.000 2.421 364 G HA2 -0.229 3.732 3.960 0.002 0.000 0.216 364 G HA3 -0.229 3.732 3.960 0.002 0.000 0.216 364 G C 1.671 176.573 174.900 0.002 0.000 1.171 364 G CA 1.056 46.155 45.100 -0.002 0.000 0.775 364 G HN 0.584 nan 8.290 nan 0.000 0.543 365 K N -0.257 120.146 120.400 0.005 0.000 2.097 365 K HA 0.059 4.380 4.320 0.002 0.000 0.206 365 K C 2.620 179.229 176.600 0.014 0.000 1.049 365 K CA 1.101 57.395 56.287 0.011 0.000 0.933 365 K CB -0.228 32.282 32.500 0.016 0.000 0.717 365 K HN 0.309 nan 8.250 nan 0.000 0.442 366 M N 0.570 120.178 119.600 0.013 0.000 2.229 366 M HA -0.106 4.375 4.480 0.002 0.000 0.264 366 M C 2.209 178.514 176.300 0.009 0.000 1.063 366 M CA 1.642 56.950 55.300 0.014 0.000 1.114 366 M CB -0.482 32.127 32.600 0.015 0.000 1.387 366 M HN 0.242 nan 8.290 nan 0.000 0.420 367 T N -1.666 112.892 114.554 0.006 0.000 3.088 367 T HA 0.330 4.681 4.350 0.002 0.000 0.259 367 T C 0.811 175.513 174.700 0.002 0.000 1.122 367 T CA 0.148 62.250 62.100 0.003 0.000 1.095 367 T CB -0.322 68.547 68.868 0.002 0.000 0.930 367 T HN 0.259 nan 8.240 nan 0.000 0.508 368 A N 1.160 123.982 122.820 0.004 0.000 2.466 368 A HA 0.370 4.691 4.320 0.002 0.000 0.238 368 A C 0.197 177.781 177.584 0.001 0.000 1.074 368 A CA -0.380 51.659 52.037 0.003 0.000 0.774 368 A CB 0.012 19.016 19.000 0.006 0.000 1.015 368 A HN 0.617 nan 8.150 nan 0.000 0.498 369 E N 0.366 120.566 120.200 -0.000 0.000 2.156 369 E HA 0.476 4.827 4.350 0.002 0.000 0.279 369 E C -0.349 176.250 176.600 -0.003 0.000 0.965 369 E CA -0.355 56.043 56.400 -0.002 0.000 0.789 369 E CB 0.884 30.583 29.700 -0.002 0.000 1.098 369 E HN 0.769 nan 8.360 nan 0.000 0.397 370 T N 1.546 116.096 114.554 -0.006 0.000 2.908 370 T HA 0.569 4.920 4.350 0.002 0.000 0.290 370 T C -2.485 172.209 174.700 -0.009 0.000 1.034 370 T CA -2.053 60.043 62.100 -0.008 0.000 1.010 370 T CB 1.354 70.214 68.868 -0.014 0.000 1.068 370 T HN 0.213 nan 8.240 nan 0.000 0.481 371 P HA 0.235 nan 4.420 nan 0.000 0.269 371 P C -0.006 177.287 177.300 -0.012 0.000 1.215 371 P CA -0.318 62.777 63.100 -0.008 0.000 0.780 371 P CB 0.312 32.008 31.700 -0.006 0.000 0.898 372 S N 1.393 117.087 115.700 -0.010 0.000 2.563 372 S HA 0.283 4.754 4.470 0.002 0.000 0.294 372 S C 1.538 176.130 174.600 -0.014 0.000 1.279 372 S CA 0.940 59.133 58.200 -0.012 0.000 1.069 372 S CB -1.142 62.053 63.200 -0.008 0.000 0.828 372 S HN 0.902 nan 8.310 nan 0.000 0.497 373 G N 3.942 112.731 108.800 -0.018 0.000 2.184 373 G HA2 -0.226 3.735 3.960 0.002 0.000 0.264 373 G HA3 -0.226 3.735 3.960 0.002 0.000 0.264 373 G C 0.175 175.060 174.900 -0.026 0.000 0.975 373 G CA 0.637 45.725 45.100 -0.020 0.000 0.642 373 G HN 0.697 nan 8.290 nan 0.000 0.536 374 M N 0.773 120.357 119.600 -0.027 0.000 3.101 374 M HA 0.571 5.052 4.480 0.002 0.000 0.307 374 M C 0.672 176.948 176.300 -0.041 0.000 1.315 374 M CA -0.520 54.762 55.300 -0.030 0.000 0.734 374 M CB 0.346 32.936 32.600 -0.015 0.000 1.392 374 M HN 0.272 nan 8.290 nan 0.000 0.496 375 M N 1.084 120.647 119.600 -0.062 0.000 2.207 375 M HA 0.197 4.678 4.480 0.002 0.000 0.311 375 M C 0.807 177.039 176.300 -0.113 0.000 1.127 375 M CA 0.432 55.685 55.300 -0.077 0.000 1.181 375 M CB 0.635 33.181 32.600 -0.091 0.000 1.409 375 M HN 0.512 nan 8.290 nan 0.000 0.461 376 N N -0.546 118.096 118.700 -0.097 0.000 2.592 376 N HA 0.222 4.963 4.740 0.002 0.000 0.292 376 N C -0.222 175.199 175.510 -0.148 0.000 1.260 376 N CA -0.782 52.206 53.050 -0.103 0.000 0.910 376 N CB 0.728 39.222 38.487 0.012 0.000 1.257 376 N HN 0.513 nan 8.380 nan 0.000 0.569 377 Y N 0.029 120.335 120.300 0.011 0.000 2.352 377 Y HA -0.050 4.501 4.550 0.002 0.000 0.292 377 Y C 2.662 178.566 175.900 0.007 0.000 1.136 377 Y CA 0.980 59.087 58.100 0.011 0.000 1.227 377 Y CB 0.048 38.517 38.460 0.015 0.000 0.991 377 Y HN 0.496 nan 8.280 nan 0.000 0.545 378 S N 0.315 116.090 115.700 0.126 0.000 2.348 378 S HA -0.149 4.322 4.470 0.002 0.000 0.219 378 S C 1.857 176.481 174.600 0.039 0.000 1.033 378 S CA 1.356 59.601 58.200 0.074 0.000 0.974 378 S CB -0.416 62.818 63.200 0.056 0.000 0.868 378 S HN 0.671 nan 8.310 nan 0.000 0.459 379 N N 2.108 120.819 118.700 0.018 0.000 2.354 379 N HA -0.057 4.684 4.740 0.002 0.000 0.179 379 N C 1.571 177.076 175.510 -0.008 0.000 1.021 379 N CA 1.568 54.620 53.050 0.003 0.000 0.887 379 N CB -0.871 37.614 38.487 -0.003 0.000 0.974 379 N HN 0.448 nan 8.380 nan 0.000 0.437 380 S N 1.153 116.839 115.700 -0.024 0.000 2.345 380 S HA 0.019 4.490 4.470 0.002 0.000 0.219 380 S C 1.984 176.577 174.600 -0.011 0.000 1.031 380 S CA 0.608 58.785 58.200 -0.038 0.000 0.984 380 S CB -0.949 62.201 63.200 -0.084 0.000 0.874 380 S HN 0.270 nan 8.310 nan 0.000 0.451 381 L N 1.615 122.848 121.223 0.018 0.000 2.376 381 L HA 0.140 4.481 4.340 0.002 0.000 0.219 381 L C 2.821 179.714 176.870 0.038 0.000 1.133 381 L CA 0.630 55.493 54.840 0.039 0.000 0.816 381 L CB -1.008 41.097 42.059 0.077 0.000 0.933 381 L HN 0.543 nan 8.230 nan 0.000 0.449 382 G N -0.075 108.744 108.800 0.031 0.000 2.432 382 G HA2 -0.186 3.775 3.960 0.002 0.000 0.219 382 G HA3 -0.186 3.775 3.960 0.002 0.000 0.219 382 G C 1.572 176.492 174.900 0.034 0.000 1.135 382 G CA 0.801 45.919 45.100 0.030 0.000 0.767 382 G HN 0.196 nan 8.290 nan 0.000 0.550 383 V N 0.520 120.449 119.914 0.025 0.000 2.307 383 V HA -0.162 3.959 4.120 0.002 0.000 0.245 383 V C 3.012 179.143 176.094 0.062 0.000 1.045 383 V CA 1.522 63.840 62.300 0.030 0.000 1.024 383 V CB -0.334 31.486 31.823 -0.005 0.000 0.651 383 V HN 0.262 nan 8.190 nan 0.000 0.449 384 V N 0.156 120.097 119.914 0.045 0.000 2.358 384 V HA -0.253 3.868 4.120 0.002 0.000 0.246 384 V C 2.542 178.707 176.094 0.117 0.000 1.047 384 V CA 2.281 64.624 62.300 0.072 0.000 1.035 384 V CB -0.869 30.977 31.823 0.038 0.000 0.658 384 V HN 0.513 nan 8.190 nan 0.000 0.452 385 R N 0.377 120.925 120.500 0.081 0.000 2.094 385 R HA -0.236 4.105 4.340 0.002 0.000 0.239 385 R C 2.056 178.401 176.300 0.075 0.000 1.137 385 R CA 2.435 58.577 56.100 0.070 0.000 0.943 385 R CB -0.468 29.860 30.300 0.048 0.000 0.850 385 R HN 0.496 nan 8.270 nan 0.000 0.433 386 D N -0.281 120.166 120.400 0.078 0.000 2.117 386 D HA -0.177 4.464 4.640 0.002 0.000 0.197 386 D C 1.638 177.985 176.300 0.078 0.000 0.987 386 D CA 1.095 55.133 54.000 0.064 0.000 0.829 386 D CB -0.379 40.458 40.800 0.060 0.000 0.961 386 D HN 0.215 nan 8.370 nan 0.000 0.460 387 F N 0.948 120.896 119.950 -0.004 0.000 2.102 387 F HA -0.172 4.356 4.527 0.002 0.000 0.298 387 F C 2.246 178.047 175.800 0.002 0.000 1.105 387 F CA 1.140 59.137 58.000 -0.005 0.000 1.239 387 F CB -0.032 38.961 39.000 -0.012 0.000 0.991 387 F HN -0.172 nan 8.300 nan 0.000 0.474 388 M N -0.333 119.360 119.600 0.156 0.000 2.374 388 M HA -0.110 4.371 4.480 0.002 0.000 0.264 388 M C 2.175 178.471 176.300 -0.006 0.000 1.067 388 M CA 1.188 56.535 55.300 0.079 0.000 1.103 388 M CB -1.184 31.486 32.600 0.116 0.000 1.402 388 M HN 0.264 nan 8.290 nan 0.000 0.444 389 L N -0.627 120.587 121.223 -0.015 0.000 2.109 389 L HA -0.089 4.252 4.340 0.002 0.000 0.207 389 L C 2.533 179.360 176.870 -0.072 0.000 1.086 389 L CA 0.986 55.810 54.840 -0.028 0.000 0.760 389 L CB -0.602 41.450 42.059 -0.012 0.000 0.910 389 L HN 0.235 nan 8.230 nan 0.000 0.437 390 A N -0.961 121.777 122.820 -0.135 0.000 2.030 390 A HA 0.031 4.352 4.320 0.002 0.000 0.215 390 A C 0.887 178.327 177.584 -0.240 0.000 1.164 390 A CA 0.575 52.505 52.037 -0.179 0.000 0.697 390 A CB 0.008 18.881 19.000 -0.210 0.000 0.827 390 A HN 0.381 nan 8.150 nan 0.000 0.457 391 N N 0.250 118.755 118.700 -0.325 0.000 2.813 391 N HA 0.176 4.917 4.740 0.002 0.000 0.282 391 N C -2.444 172.995 175.510 -0.118 0.000 1.748 391 N CA -0.954 51.920 53.050 -0.293 0.000 0.860 391 N CB 1.275 39.401 38.487 -0.602 0.000 1.204 391 N HN 0.276 nan 8.380 nan 0.000 0.490 392 P HA -0.043 nan 4.420 nan 0.000 0.225 392 P C 0.347 177.653 177.300 0.011 0.000 1.156 392 P CA 0.841 63.935 63.100 -0.010 0.000 0.787 392 P CB 0.444 32.138 31.700 -0.010 0.000 0.802 393 D N 0.506 120.908 120.400 0.003 0.000 3.032 393 D HA 0.230 4.871 4.640 0.002 0.000 0.241 393 D C -0.213 176.108 176.300 0.035 0.000 1.196 393 D CA -0.003 54.006 54.000 0.015 0.000 0.927 393 D CB -1.133 39.670 40.800 0.005 0.000 1.129 393 D HN 0.167 nan 8.370 nan 0.000 0.458 394 I N 0.166 120.767 120.570 0.052 0.000 2.656 394 I HA 0.139 4.310 4.170 0.002 0.000 0.292 394 I C -0.014 176.147 176.117 0.074 0.000 1.144 394 I CA -0.810 60.537 61.300 0.078 0.000 1.038 394 I CB 2.215 40.292 38.000 0.127 0.000 1.244 394 I HN -0.221 nan 8.210 nan 0.000 0.420 395 S N 5.490 121.231 115.700 0.069 0.000 2.548 395 S HA 0.385 4.856 4.470 0.002 0.000 0.277 395 S C -0.429 174.218 174.600 0.078 0.000 1.315 395 S CA -0.328 57.912 58.200 0.066 0.000 1.050 395 S CB 0.827 64.059 63.200 0.054 0.000 0.918 395 S HN 0.350 nan 8.310 nan 0.000 0.497 396 L N 5.537 126.810 121.223 0.082 0.000 2.295 396 L HA 0.479 4.820 4.340 0.002 0.000 0.281 396 L C -0.831 176.096 176.870 0.094 0.000 1.018 396 L CA -0.308 54.583 54.840 0.085 0.000 0.841 396 L CB 0.827 42.935 42.059 0.083 0.000 1.218 396 L HN 0.405 nan 8.230 nan 0.000 0.424 397 V N 5.270 125.244 119.914 0.100 0.000 2.607 397 V HA 0.443 4.564 4.120 0.002 0.000 0.289 397 V C -0.020 176.127 176.094 0.088 0.000 1.053 397 V CA -0.535 61.842 62.300 0.128 0.000 0.996 397 V CB 1.497 33.409 31.823 0.149 0.000 0.995 397 V HN 0.876 nan 8.190 nan 0.000 0.476 398 N N 2.989 121.736 118.700 0.078 0.000 2.452 398 N HA 0.452 5.193 4.740 0.002 0.000 0.277 398 N C -1.663 173.856 175.510 0.014 0.000 1.078 398 N CA -0.456 52.623 53.050 0.048 0.000 0.947 398 N CB 2.302 40.823 38.487 0.056 0.000 1.655 398 N HN 0.968 nan 8.380 nan 0.000 0.490 399 E N 2.006 122.208 120.200 0.003 0.000 2.396 399 E HA 0.685 5.036 4.350 0.002 0.000 0.280 399 E C -0.494 176.107 176.600 0.002 0.000 1.065 399 E CA -0.988 55.396 56.400 -0.027 0.000 0.831 399 E CB 1.812 31.450 29.700 -0.104 0.000 1.272 399 E HN 0.741 nan 8.360 nan 0.000 0.443 400 G N -0.236 108.563 108.800 -0.002 0.000 2.325 400 G HA2 0.399 4.360 3.960 0.002 0.000 0.285 400 G HA3 0.399 4.360 3.960 0.002 0.000 0.285 400 G C -0.239 174.690 174.900 0.048 0.000 1.303 400 G CA 0.020 45.139 45.100 0.032 0.000 0.970 400 G HN 0.945 nan 8.290 nan 0.000 0.490 401 A N -0.747 122.125 122.820 0.085 0.000 2.686 401 A HA 0.444 4.765 4.320 0.002 0.000 0.221 401 A C 1.949 179.530 177.584 -0.004 0.000 2.249 401 A CA 1.250 53.348 52.037 0.102 0.000 1.005 401 A CB -0.629 18.548 19.000 0.294 0.000 1.391 401 A HN 0.673 nan 8.150 nan 0.000 0.536 402 N N 0.807 119.462 118.700 -0.075 0.000 2.094 402 N HA -0.199 4.542 4.740 0.002 0.000 0.191 402 N C 1.860 177.157 175.510 -0.356 0.000 1.023 402 N CA 1.589 54.410 53.050 -0.382 0.000 0.857 402 N CB -0.375 37.639 38.487 -0.788 0.000 1.013 402 N HN 0.510 nan 8.380 nan 0.000 0.426 403 A N 1.214 123.994 122.820 -0.066 0.000 1.972 403 A HA -0.101 4.220 4.320 0.002 0.000 0.219 403 A C 2.230 179.849 177.584 0.058 0.000 1.169 403 A CA 0.881 52.994 52.037 0.125 0.000 0.635 403 A CB -0.457 18.650 19.000 0.179 0.000 0.810 403 A HN 0.243 nan 8.150 nan 0.000 0.446 404 L N -0.216 121.020 121.223 0.021 0.000 2.034 404 L HA -0.047 4.294 4.340 0.002 0.000 0.203 404 L C 1.587 178.459 176.870 0.003 0.000 1.074 404 L CA 2.502 57.353 54.840 0.019 0.000 0.748 404 L CB -0.645 41.427 42.059 0.022 0.000 0.905 404 L HN 0.261 nan 8.230 nan 0.000 0.439 405 D N -0.268 120.117 120.400 -0.025 0.000 2.144 405 D HA -0.139 4.502 4.640 0.002 0.000 0.200 405 D C 1.871 178.150 176.300 -0.035 0.000 0.978 405 D CA 0.996 54.976 54.000 -0.034 0.000 0.833 405 D CB -0.243 40.526 40.800 -0.052 0.000 0.961 405 D HN 0.424 nan 8.370 nan 0.000 0.470 406 N N -0.009 118.661 118.700 -0.050 0.000 2.216 406 N HA -0.061 4.680 4.740 0.002 0.000 0.183 406 N C 1.725 177.255 175.510 0.034 0.000 1.017 406 N CA 0.870 53.915 53.050 -0.009 0.000 0.861 406 N CB -0.278 38.211 38.487 0.003 0.000 0.986 406 N HN 0.151 nan 8.380 nan 0.000 0.428 407 T N 1.119 115.700 114.554 0.045 0.000 2.777 407 T HA -0.090 4.261 4.350 0.002 0.000 0.266 407 T C 1.961 176.684 174.700 0.038 0.000 1.040 407 T CA 0.757 62.889 62.100 0.052 0.000 1.141 407 T CB 0.053 68.956 68.868 0.059 0.000 0.868 407 T HN 0.260 nan 8.240 nan 0.000 0.444 408 R N 0.566 121.082 120.500 0.025 0.000 2.091 408 R HA -0.055 4.286 4.340 0.002 0.000 0.238 408 R C 2.506 178.812 176.300 0.010 0.000 1.136 408 R CA 1.515 57.626 56.100 0.018 0.000 0.959 408 R CB -0.317 29.986 30.300 0.006 0.000 0.856 408 R HN 0.403 nan 8.270 nan 0.000 0.437 409 M N -0.114 119.488 119.600 0.003 0.000 2.123 409 M HA -0.105 4.376 4.480 0.002 0.000 0.263 409 M C 1.807 178.112 176.300 0.007 0.000 1.069 409 M CA 1.686 56.984 55.300 -0.003 0.000 1.133 409 M CB 0.079 32.673 32.600 -0.010 0.000 1.356 409 M HN 0.204 nan 8.290 nan 0.000 0.415 410 I N -0.323 120.260 120.570 0.021 0.000 2.494 410 I HA -0.045 4.126 4.170 0.002 0.000 0.250 410 I C 0.414 176.551 176.117 0.033 0.000 1.112 410 I CA 0.035 61.352 61.300 0.028 0.000 1.438 410 I CB 0.326 38.351 38.000 0.042 0.000 1.111 410 I HN -0.064 nan 8.210 nan 0.000 0.431 411 V N 3.182 123.120 119.914 0.041 0.000 2.370 411 V HA 0.044 4.165 4.120 0.002 0.000 0.257 411 V C -0.586 175.536 176.094 0.047 0.000 1.064 411 V CA -0.253 62.077 62.300 0.049 0.000 0.975 411 V CB -0.194 31.664 31.823 0.059 0.000 1.067 411 V HN 0.146 nan 8.190 nan 0.000 0.485 412 D N 5.709 126.135 120.400 0.043 0.000 2.417 412 D HA 0.213 4.854 4.640 0.002 0.000 0.250 412 D C 0.120 176.451 176.300 0.053 0.000 1.166 412 D CA 0.111 54.137 54.000 0.044 0.000 0.881 412 D CB 0.899 41.721 40.800 0.037 0.000 1.164 412 D HN 0.233 nan 8.370 nan 0.000 0.467 413 M N 2.795 122.431 119.600 0.061 0.000 2.209 413 M HA 0.213 4.694 4.480 0.002 0.000 0.355 413 M C 0.943 177.283 176.300 0.067 0.000 1.171 413 M CA -0.315 55.023 55.300 0.064 0.000 1.069 413 M CB 1.368 34.011 32.600 0.072 0.000 1.622 413 M HN 0.300 nan 8.290 nan 0.000 0.459 414 L N 0.922 122.177 121.223 0.053 0.000 2.638 414 L HA 0.227 4.568 4.340 0.002 0.000 0.232 414 L C 0.477 177.373 176.870 0.044 0.000 1.099 414 L CA 0.407 55.278 54.840 0.051 0.000 0.883 414 L CB 0.112 42.191 42.059 0.033 0.000 1.136 414 L HN 0.625 nan 8.230 nan 0.000 0.492 415 K N 0.900 121.324 120.400 0.040 0.000 2.318 415 K HA 0.450 4.771 4.320 0.002 0.000 0.249 415 K C -2.574 174.048 176.600 0.035 0.000 0.942 415 K CA -1.847 54.457 56.287 0.029 0.000 0.808 415 K CB 2.267 34.779 32.500 0.019 0.000 1.189 415 K HN -0.281 nan 8.250 nan 0.000 0.428 416 P HA 0.184 nan 4.420 nan 0.000 0.279 416 P C -0.897 176.415 177.300 0.019 0.000 1.252 416 P CA -0.227 62.887 63.100 0.024 0.000 0.811 416 P CB 0.722 32.419 31.700 -0.006 0.000 1.035 417 R N -0.544 119.990 120.500 0.057 0.000 3.863 417 R HA -0.164 4.177 4.340 0.002 0.000 0.313 417 R C 0.949 177.308 176.300 0.097 0.000 1.202 417 R CA 0.678 56.824 56.100 0.076 0.000 0.852 417 R CB -1.326 28.887 30.300 -0.146 0.000 1.292 417 R HN 0.489 nan 8.270 nan 0.000 0.519 418 K N 0.590 121.046 120.400 0.092 0.000 2.202 418 K HA 0.052 4.373 4.320 0.002 0.000 0.201 418 K C 0.978 177.635 176.600 0.094 0.000 1.051 418 K CA 0.355 56.688 56.287 0.077 0.000 0.977 418 K CB 0.122 32.660 32.500 0.062 0.000 0.792 418 K HN 0.224 nan 8.250 nan 0.000 0.469 419 R N 1.867 122.432 120.500 0.108 0.000 2.242 419 R HA 0.205 4.546 4.340 0.002 0.000 0.334 419 R C -0.849 175.511 176.300 0.100 0.000 1.071 419 R CA -0.003 56.157 56.100 0.100 0.000 0.922 419 R CB -0.059 30.295 30.300 0.090 0.000 1.023 419 R HN -0.040 nan 8.270 nan 0.000 0.458 420 L N 5.507 126.792 121.223 0.104 0.000 2.319 420 L HA 0.427 4.768 4.340 0.002 0.000 0.281 420 L C -0.645 176.373 176.870 0.246 0.000 1.005 420 L CA -0.868 54.044 54.840 0.119 0.000 0.828 420 L CB 1.482 43.577 42.059 0.059 0.000 1.227 420 L HN 0.753 nan 8.230 nan 0.000 0.415 421 D N 0.206 120.751 120.400 0.241 0.000 2.781 421 D HA 0.277 4.918 4.640 0.002 0.000 0.295 421 D C 0.571 176.947 176.300 0.128 0.000 1.143 421 D CA -0.702 53.389 54.000 0.153 0.000 1.076 421 D CB 0.958 41.808 40.800 0.084 0.000 1.444 421 D HN 0.122 nan 8.370 nan 0.000 0.567 422 S N -0.976 114.741 115.700 0.028 0.000 2.420 422 S HA 0.248 4.719 4.470 0.002 0.000 0.237 422 S C 1.359 176.026 174.600 0.111 0.000 1.023 422 S CA 1.182 59.377 58.200 -0.010 0.000 0.991 422 S CB -1.153 62.044 63.200 -0.005 0.000 0.792 422 S HN 1.054 nan 8.310 nan 0.000 0.488 423 G N 0.590 109.465 108.800 0.126 0.000 2.593 423 G HA2 -0.295 3.666 3.960 0.002 0.000 0.237 423 G HA3 -0.295 3.666 3.960 0.002 0.000 0.237 423 G C 0.614 175.590 174.900 0.126 0.000 1.312 423 G CA 0.082 45.239 45.100 0.095 0.000 0.896 423 G HN 0.208 nan 8.290 nan 0.000 0.574 424 T N -0.280 114.293 114.554 0.031 0.000 2.833 424 T HA -0.082 4.269 4.350 0.002 0.000 0.269 424 T C 1.519 176.512 174.700 0.489 0.000 1.054 424 T CA 2.301 64.492 62.100 0.152 0.000 1.135 424 T CB -0.126 68.681 68.868 -0.101 0.000 0.869 424 T HN 0.421 nan 8.240 nan 0.000 0.466 425 W N 1.181 122.589 121.300 0.179 0.000 3.353 425 W HA 0.471 5.132 4.660 0.002 0.000 0.304 425 W C 1.473 178.026 176.519 0.057 0.000 1.273 425 W CA -0.909 56.495 57.345 0.098 0.000 1.773 425 W CB -1.008 28.488 29.460 0.061 0.000 1.095 425 W HN 0.366 nan 8.180 nan 0.000 0.676 426 G N 1.787 110.803 108.800 0.359 0.000 2.395 426 G HA2 -0.273 3.688 3.960 0.002 0.000 0.300 426 G HA3 -0.273 3.688 3.960 0.002 0.000 0.300 426 G C 0.045 174.965 174.900 0.035 0.000 0.998 426 G CA 0.167 45.388 45.100 0.202 0.000 1.046 426 G HN -0.009 nan 8.290 nan 0.000 0.513 427 V N 2.233 122.156 119.914 0.015 0.000 2.479 427 V HA 0.250 4.371 4.120 0.002 0.000 0.281 427 V C 0.919 176.816 176.094 -0.329 0.000 1.031 427 V CA -0.125 62.080 62.300 -0.159 0.000 1.038 427 V CB 1.096 32.802 31.823 -0.195 0.000 0.981 427 V HN 0.427 nan 8.190 nan 0.000 0.478 428 M N 4.450 123.762 119.600 -0.481 0.000 2.120 428 M HA 0.488 4.969 4.480 0.002 0.000 0.354 428 M C 1.030 176.897 176.300 -0.722 0.000 1.287 428 M CA 0.117 55.017 55.300 -0.668 0.000 1.103 428 M CB 0.087 32.038 32.600 -1.082 0.000 1.623 428 M HN 0.927 nan 8.290 nan 0.000 0.471 429 G N 3.059 111.597 108.800 -0.436 0.000 2.672 429 G HA2 -0.169 3.792 3.960 0.002 0.000 0.197 429 G HA3 -0.169 3.792 3.960 0.002 0.000 0.197 429 G C 0.381 175.065 174.900 -0.361 0.000 0.995 429 G CA 0.121 45.108 45.100 -0.188 0.000 0.754 429 G HN 0.664 nan 8.290 nan 0.000 0.505 430 I N 1.168 121.261 120.570 -0.795 0.000 3.291 430 I HA 0.422 4.593 4.170 0.002 0.000 0.279 430 I C 2.106 177.814 176.117 -0.681 0.000 1.294 430 I CA 1.066 61.669 61.300 -1.162 0.000 1.428 430 I CB -0.950 35.992 38.000 -1.764 0.000 1.070 430 I HN 0.117 nan 8.210 nan 0.000 0.478 431 G N 1.385 109.979 108.800 -0.344 0.000 2.511 431 G HA2 -0.170 3.791 3.960 0.002 0.000 0.216 431 G HA3 -0.170 3.791 3.960 0.002 0.000 0.216 431 G C 1.427 176.329 174.900 0.003 0.000 1.218 431 G CA 1.195 46.220 45.100 -0.126 0.000 0.788 431 G HN 0.311 nan 8.290 nan 0.000 0.560 432 M N 1.139 120.726 119.600 -0.021 0.000 2.254 432 M HA 0.090 4.571 4.480 0.002 0.000 0.265 432 M C 2.820 179.216 176.300 0.161 0.000 1.066 432 M CA 1.048 56.376 55.300 0.048 0.000 1.123 432 M CB -1.592 30.982 32.600 -0.044 0.000 1.388 432 M HN 0.289 nan 8.290 nan 0.000 0.425 433 G N -0.678 108.257 108.800 0.224 0.000 2.421 433 G HA2 -0.237 3.724 3.960 0.002 0.000 0.216 433 G HA3 -0.237 3.724 3.960 0.002 0.000 0.216 433 G C 1.354 176.448 174.900 0.322 0.000 1.171 433 G CA 0.516 45.838 45.100 0.370 0.000 0.775 433 G HN 0.276 nan 8.290 nan 0.000 0.543 434 Y N 0.696 121.030 120.300 0.056 0.000 2.165 434 Y HA -0.128 4.423 4.550 0.002 0.000 0.286 434 Y C 3.165 179.074 175.900 0.015 0.000 1.155 434 Y CA 0.132 58.240 58.100 0.012 0.000 1.164 434 Y CB -1.026 37.432 38.460 -0.002 0.000 0.978 434 Y HN 0.228 nan 8.280 nan 0.000 0.513 435 C N -1.303 118.113 119.300 0.193 0.000 2.432 435 C HA -0.134 4.327 4.460 0.002 0.000 0.277 435 C C 2.862 177.891 174.990 0.065 0.000 1.249 435 C CA 0.942 60.029 59.018 0.114 0.000 1.725 435 C CB -1.238 26.566 27.740 0.107 0.000 2.028 435 C HN 0.330 nan 8.230 nan 0.000 0.477 436 V N 1.436 121.393 119.914 0.071 0.000 2.287 436 V HA -0.230 3.891 4.120 0.002 0.000 0.248 436 V C 2.679 178.725 176.094 -0.081 0.000 1.053 436 V CA 2.363 64.650 62.300 -0.020 0.000 1.027 436 V CB -1.290 30.535 31.823 0.004 0.000 0.646 436 V HN 0.619 nan 8.190 nan 0.000 0.447 437 A N -0.160 122.627 122.820 -0.056 0.000 1.872 437 A HA -0.004 4.317 4.320 0.002 0.000 0.214 437 A C 2.444 180.005 177.584 -0.040 0.000 1.187 437 A CA 1.817 53.792 52.037 -0.103 0.000 0.614 437 A CB -0.836 17.976 19.000 -0.314 0.000 0.826 437 A HN 0.551 nan 8.150 nan 0.000 0.442 438 A N 0.128 122.924 122.820 -0.039 0.000 1.892 438 A HA 0.061 4.382 4.320 0.002 0.000 0.218 438 A C 2.526 180.114 177.584 0.008 0.000 1.188 438 A CA 2.459 54.487 52.037 -0.015 0.000 0.631 438 A CB -1.136 17.866 19.000 0.003 0.000 0.822 438 A HN 1.088 nan 8.150 nan 0.000 0.447 439 A N -0.230 122.595 122.820 0.009 0.000 1.877 439 A HA 0.123 4.444 4.320 0.002 0.000 0.216 439 A C 2.564 180.159 177.584 0.019 0.000 1.186 439 A CA 2.420 54.469 52.037 0.019 0.000 0.620 439 A CB -1.199 17.812 19.000 0.020 0.000 0.822 439 A HN 1.165 nan 8.150 nan 0.000 0.443 440 A N -0.207 122.598 122.820 -0.025 0.000 1.883 440 A HA -0.068 4.253 4.320 0.002 0.000 0.217 440 A C 2.351 179.985 177.584 0.083 0.000 1.186 440 A CA 2.734 54.780 52.037 0.016 0.000 0.624 440 A CB -1.259 17.679 19.000 -0.102 0.000 0.822 440 A HN 1.218 nan 8.150 nan 0.000 0.444 441 V N -2.350 117.607 119.914 0.072 0.000 2.788 441 V HA -0.065 4.056 4.120 0.002 0.000 0.251 441 V C 2.297 178.414 176.094 0.039 0.000 1.068 441 V CA 2.233 64.574 62.300 0.067 0.000 1.090 441 V CB -1.371 30.489 31.823 0.062 0.000 0.710 441 V HN 0.682 nan 8.190 nan 0.000 0.467 442 T N -2.541 112.031 114.554 0.030 0.000 3.009 442 T HA 0.277 4.628 4.350 0.002 0.000 0.258 442 T C 1.829 176.548 174.700 0.033 0.000 1.063 442 T CA 1.039 63.153 62.100 0.023 0.000 1.139 442 T CB -0.329 68.551 68.868 0.020 0.000 0.890 442 T HN 1.680 nan 8.240 nan 0.000 0.471 443 G N 1.603 110.429 108.800 0.044 0.000 2.249 443 G HA2 -0.243 3.718 3.960 0.002 0.000 0.273 443 G HA3 -0.243 3.718 3.960 0.002 0.000 0.273 443 G C -0.120 174.808 174.900 0.047 0.000 1.036 443 G CA 0.645 45.775 45.100 0.050 0.000 0.824 443 G HN 0.757 nan 8.290 nan 0.000 0.504 444 K N -0.577 119.850 120.400 0.046 0.000 2.466 444 K HA 0.574 4.895 4.320 0.002 0.000 0.260 444 K C -2.734 173.900 176.600 0.057 0.000 1.011 444 K CA -2.344 53.972 56.287 0.048 0.000 0.871 444 K CB 2.152 34.676 32.500 0.040 0.000 1.404 444 K HN -0.072 nan 8.250 nan 0.000 0.450 445 P HA 0.089 nan 4.420 nan 0.000 0.272 445 P C -1.145 176.200 177.300 0.074 0.000 1.223 445 P CA -0.422 62.724 63.100 0.077 0.000 0.784 445 P CB 0.579 32.339 31.700 0.100 0.000 0.923 446 V N 3.184 123.140 119.914 0.069 0.000 2.604 446 V HA 0.466 4.587 4.120 0.002 0.000 0.305 446 V C 0.151 176.280 176.094 0.059 0.000 1.043 446 V CA -0.543 61.797 62.300 0.067 0.000 0.888 446 V CB 1.777 33.638 31.823 0.064 0.000 0.995 446 V HN 0.365 nan 8.190 nan 0.000 0.429 447 I N 3.045 123.651 120.570 0.059 0.000 2.433 447 I HA 0.768 4.939 4.170 0.002 0.000 0.292 447 I C 0.133 176.276 176.117 0.043 0.000 1.001 447 I CA -0.573 60.746 61.300 0.032 0.000 1.119 447 I CB 1.969 39.983 38.000 0.023 0.000 1.289 447 I HN 0.734 nan 8.210 nan 0.000 0.438 448 A N 6.238 129.077 122.820 0.031 0.000 2.318 448 A HA 0.738 5.059 4.320 0.002 0.000 0.317 448 A C -0.795 176.799 177.584 0.017 0.000 1.159 448 A CA -0.497 51.565 52.037 0.042 0.000 0.799 448 A CB 1.246 20.281 19.000 0.059 0.000 1.194 448 A HN 0.435 nan 8.150 nan 0.000 0.479 449 V N 4.003 123.933 119.914 0.027 0.000 2.294 449 V HA 0.309 4.430 4.120 0.002 0.000 0.272 449 V C -0.405 175.706 176.094 0.028 0.000 1.027 449 V CA -0.411 61.901 62.300 0.020 0.000 0.823 449 V CB 0.778 32.623 31.823 0.036 0.000 1.030 449 V HN 0.850 nan 8.190 nan 0.000 0.457 450 E N 3.232 123.437 120.200 0.008 0.000 2.151 450 E HA 0.453 4.804 4.350 0.002 0.000 0.275 450 E C 0.455 177.069 176.600 0.023 0.000 0.936 450 E CA -0.276 56.139 56.400 0.024 0.000 0.777 450 E CB 2.381 32.096 29.700 0.025 0.000 1.108 450 E HN 0.713 nan 8.360 nan 0.000 0.401 451 G N 2.033 110.869 108.800 0.061 0.000 2.544 451 G HA2 -0.015 3.946 3.960 0.002 0.000 0.242 451 G HA3 -0.015 3.946 3.960 0.002 0.000 0.242 451 G C 0.797 175.732 174.900 0.058 0.000 1.247 451 G CA -0.301 44.848 45.100 0.082 0.000 0.840 451 G HN 0.498 nan 8.290 nan 0.000 0.578 452 D N 0.499 120.923 120.400 0.040 0.000 2.144 452 D HA -0.175 4.466 4.640 0.002 0.000 0.200 452 D C 2.163 178.535 176.300 0.121 0.000 0.978 452 D CA 1.437 55.441 54.000 0.007 0.000 0.833 452 D CB -0.562 40.267 40.800 0.049 0.000 0.961 452 D HN 0.346 nan 8.370 nan 0.000 0.470 453 S N 0.436 116.209 115.700 0.122 0.000 2.345 453 S HA -0.066 4.405 4.470 0.002 0.000 0.220 453 S C 2.234 177.002 174.600 0.280 0.000 1.031 453 S CA 1.784 60.074 58.200 0.151 0.000 0.996 453 S CB -0.668 62.591 63.200 0.098 0.000 0.882 453 S HN 0.414 nan 8.310 nan 0.000 0.445 454 A N 1.083 124.038 122.820 0.226 0.000 1.903 454 A HA -0.157 4.164 4.320 0.002 0.000 0.219 454 A C 2.053 179.788 177.584 0.252 0.000 1.191 454 A CA 2.130 54.289 52.037 0.203 0.000 0.638 454 A CB -1.411 17.625 19.000 0.060 0.000 0.823 454 A HN 0.757 nan 8.150 nan 0.000 0.451 455 F N 1.219 121.184 119.950 0.025 0.000 2.161 455 F HA -0.046 4.482 4.527 0.002 0.000 0.300 455 F C 2.187 177.982 175.800 -0.009 0.000 1.089 455 F CA 1.591 59.561 58.000 -0.050 0.000 1.282 455 F CB -0.666 38.212 39.000 -0.203 0.000 1.010 455 F HN 0.176 nan 8.300 nan 0.000 0.485 456 G N -0.896 107.861 108.800 -0.071 0.000 2.509 456 G HA2 -0.236 3.725 3.960 0.002 0.000 0.218 456 G HA3 -0.236 3.725 3.960 0.002 0.000 0.218 456 G C 1.430 176.142 174.900 -0.312 0.000 1.124 456 G CA 0.529 45.495 45.100 -0.223 0.000 0.776 456 G HN 0.423 nan 8.290 nan 0.000 0.547 457 F N 1.583 121.415 119.950 -0.197 0.000 2.293 457 F HA 0.018 4.545 4.527 0.001 0.000 0.300 457 F C 2.514 178.203 175.800 -0.184 0.000 1.086 457 F CA 1.442 59.360 58.000 -0.137 0.000 1.375 457 F CB 0.325 39.272 39.000 -0.087 0.000 1.045 457 F HN 0.235 nan 8.300 nan 0.000 0.516 458 S N -1.862 113.668 115.700 -0.282 0.000 2.900 458 S HA 0.293 4.764 4.470 0.002 0.000 0.253 458 S C 1.748 175.953 174.600 -0.658 0.000 1.029 458 S CA 0.099 57.877 58.200 -0.703 0.000 1.096 458 S CB -0.175 62.599 63.200 -0.709 0.000 1.067 458 S HN 0.211 nan 8.310 nan 0.000 0.610 459 G N 2.258 110.582 108.800 -0.793 0.000 2.432 459 G HA2 -0.179 3.782 3.960 0.002 0.000 0.219 459 G HA3 -0.179 3.782 3.960 0.002 0.000 0.219 459 G C 1.209 175.899 174.900 -0.349 0.000 1.135 459 G CA 1.171 45.610 45.100 -1.101 0.000 0.767 459 G HN 0.479 nan 8.290 nan 0.000 0.550 460 M N 0.905 120.374 119.600 -0.218 0.000 2.358 460 M HA 0.046 4.527 4.480 0.002 0.000 0.264 460 M C 1.856 178.073 176.300 -0.138 0.000 1.064 460 M CA 0.799 56.040 55.300 -0.099 0.000 1.093 460 M CB -0.191 32.386 32.600 -0.037 0.000 1.401 460 M HN 0.076 nan 8.290 nan 0.000 0.440 461 E N -0.154 119.966 120.200 -0.133 0.000 2.478 461 E HA -0.072 4.279 4.350 0.002 0.000 0.198 461 E C 1.974 178.538 176.600 -0.059 0.000 1.046 461 E CA 0.447 56.804 56.400 -0.072 0.000 0.870 461 E CB -0.567 29.120 29.700 -0.021 0.000 0.818 461 E HN 0.547 nan 8.360 nan 0.000 0.527 462 L N 1.028 122.240 121.223 -0.018 0.000 2.051 462 L HA -0.232 4.109 4.340 0.002 0.000 0.214 462 L C 2.617 179.460 176.870 -0.044 0.000 1.076 462 L CA 1.470 56.352 54.840 0.070 0.000 0.758 462 L CB -0.380 41.824 42.059 0.240 0.000 0.890 462 L HN 0.137 nan 8.230 nan 0.000 0.433 463 E N -0.110 119.899 120.200 -0.319 0.000 2.110 463 E HA -0.187 4.164 4.350 0.002 0.000 0.193 463 E C 1.949 178.420 176.600 -0.216 0.000 0.988 463 E CA 1.871 57.980 56.400 -0.485 0.000 0.804 463 E CB 0.012 29.075 29.700 -1.063 0.000 0.745 463 E HN 0.458 nan 8.360 nan 0.000 0.458 464 T N 1.521 115.980 114.554 -0.158 0.000 2.708 464 T HA -0.098 4.253 4.350 0.002 0.000 0.266 464 T C 2.108 176.822 174.700 0.023 0.000 1.037 464 T CA 1.450 63.497 62.100 -0.088 0.000 1.146 464 T CB -0.211 68.551 68.868 -0.176 0.000 0.865 464 T HN 0.182 nan 8.240 nan 0.000 0.435 465 I N 0.804 121.386 120.570 0.019 0.000 2.226 465 I HA -0.202 3.969 4.170 0.002 0.000 0.245 465 I C 2.653 178.822 176.117 0.087 0.000 1.100 465 I CA 0.869 62.215 61.300 0.077 0.000 1.374 465 I CB -0.491 37.554 38.000 0.075 0.000 1.057 465 I HN 0.341 nan 8.210 nan 0.000 0.413 466 C N 0.149 119.482 119.300 0.055 0.000 2.453 466 C HA -0.143 4.318 4.460 0.002 0.000 0.277 466 C C 2.951 177.945 174.990 0.007 0.000 1.262 466 C CA 0.781 59.835 59.018 0.061 0.000 1.718 466 C CB -1.150 26.653 27.740 0.104 0.000 2.031 466 C HN 0.469 nan 8.230 nan 0.000 0.480 467 R N -0.324 120.123 120.500 -0.088 0.000 2.127 467 R HA -0.154 4.187 4.340 0.002 0.000 0.238 467 R C 1.255 177.348 176.300 -0.344 0.000 1.134 467 R CA 1.829 57.775 56.100 -0.257 0.000 0.975 467 R CB -0.260 29.781 30.300 -0.431 0.000 0.865 467 R HN 0.631 nan 8.270 nan 0.000 0.447 468 Y N 0.533 120.869 120.300 0.060 0.000 2.458 468 Y HA 0.265 4.816 4.550 0.002 0.000 0.256 468 Y C 0.020 175.975 175.900 0.091 0.000 1.159 468 Y CA -0.440 57.721 58.100 0.101 0.000 1.261 468 Y CB 0.274 38.850 38.460 0.193 0.000 1.119 468 Y HN 0.070 nan 8.280 nan 0.000 0.524 469 N N 0.989 119.780 118.700 0.152 0.000 2.725 469 N HA -0.199 4.542 4.740 0.002 0.000 0.251 469 N C -0.924 174.665 175.510 0.132 0.000 1.031 469 N CA 0.625 53.746 53.050 0.118 0.000 0.720 469 N CB -1.460 37.085 38.487 0.097 0.000 0.930 469 N HN 0.360 nan 8.380 nan 0.000 0.543 470 L N 0.819 122.125 121.223 0.139 0.000 2.375 470 L HA 0.332 4.673 4.340 0.002 0.000 0.271 470 L C -1.329 175.598 176.870 0.094 0.000 1.107 470 L CA -1.632 53.280 54.840 0.119 0.000 0.806 470 L CB 0.643 42.768 42.059 0.110 0.000 1.146 470 L HN -0.107 nan 8.230 nan 0.000 0.447 471 P HA 0.091 nan 4.420 nan 0.000 0.226 471 P C -0.718 176.624 177.300 0.070 0.000 1.783 471 P CA 0.084 63.229 63.100 0.076 0.000 0.980 471 P CB 0.001 31.745 31.700 0.073 0.000 1.967 472 V N 1.372 121.329 119.914 0.071 0.000 2.459 472 V HA 0.372 4.493 4.120 0.002 0.000 0.295 472 V C 0.443 176.571 176.094 0.057 0.000 1.029 472 V CA -0.138 62.201 62.300 0.065 0.000 0.874 472 V CB 2.102 33.969 31.823 0.073 0.000 0.985 472 V HN 0.131 nan 8.190 nan 0.000 0.438 473 T N 4.171 118.746 114.554 0.034 0.000 2.809 473 T HA 0.432 4.783 4.350 0.002 0.000 0.296 473 T C -0.345 174.354 174.700 -0.003 0.000 1.015 473 T CA -0.306 61.798 62.100 0.006 0.000 0.954 473 T CB 1.283 70.118 68.868 -0.054 0.000 0.950 473 T HN 0.331 nan 8.240 nan 0.000 0.450 474 V N 5.692 125.609 119.914 0.005 0.000 2.364 474 V HA 0.394 4.515 4.120 0.002 0.000 0.272 474 V C 0.161 176.210 176.094 -0.075 0.000 1.036 474 V CA -0.648 61.640 62.300 -0.019 0.000 0.880 474 V CB 0.642 32.461 31.823 -0.006 0.000 0.991 474 V HN 0.795 nan 8.190 nan 0.000 0.460 475 I N 6.214 126.734 120.570 -0.083 0.000 2.304 475 I HA 0.343 4.514 4.170 0.002 0.000 0.291 475 I C -0.346 175.687 176.117 -0.140 0.000 1.018 475 I CA -0.391 60.847 61.300 -0.104 0.000 1.260 475 I CB 1.137 39.087 38.000 -0.083 0.000 1.390 475 I HN 0.339 nan 8.210 nan 0.000 0.475 476 I N 7.297 127.745 120.570 -0.203 0.000 2.312 476 I HA 0.188 4.359 4.170 0.002 0.000 0.291 476 I C 0.337 176.368 176.117 -0.143 0.000 1.031 476 I CA -0.529 60.607 61.300 -0.274 0.000 1.293 476 I CB 1.149 38.853 38.000 -0.492 0.000 1.403 476 I HN 0.494 nan 8.210 nan 0.000 0.484 477 M N 5.528 125.075 119.600 -0.089 0.000 3.011 477 M HA 0.074 4.555 4.480 0.002 0.000 0.292 477 M C 0.421 176.702 176.300 -0.032 0.000 1.440 477 M CA -0.094 55.174 55.300 -0.052 0.000 1.552 477 M CB -1.388 31.234 32.600 0.037 0.000 1.187 477 M HN 0.337 nan 8.290 nan 0.000 0.520 478 N N 3.493 122.174 118.700 -0.031 0.000 2.605 478 N HA 0.004 4.745 4.740 0.002 0.000 0.258 478 N C 0.543 176.066 175.510 0.022 0.000 1.156 478 N CA 0.081 53.155 53.050 0.040 0.000 1.008 478 N CB 0.177 38.727 38.487 0.104 0.000 1.354 478 N HN 0.400 nan 8.380 nan 0.000 0.509 479 N N 1.972 120.694 118.700 0.037 0.000 2.280 479 N HA 0.070 4.811 4.740 0.002 0.000 0.192 479 N C 0.827 176.373 175.510 0.061 0.000 1.109 479 N CA 0.480 53.554 53.050 0.039 0.000 0.855 479 N CB -0.134 38.397 38.487 0.073 0.000 0.974 479 N HN 0.368 nan 8.380 nan 0.000 0.482 480 G N -1.361 107.485 108.800 0.076 0.000 2.171 480 G HA2 0.166 4.127 3.960 0.002 0.000 0.238 480 G HA3 0.166 4.127 3.960 0.002 0.000 0.238 480 G C 0.248 175.184 174.900 0.060 0.000 1.039 480 G CA 0.290 45.431 45.100 0.068 0.000 0.759 480 G HN 1.011 nan 8.290 nan 0.000 0.501 481 G N -1.453 107.386 108.800 0.065 0.000 2.327 481 G HA2 0.486 4.447 3.960 0.002 0.000 0.291 481 G HA3 0.486 4.447 3.960 0.002 0.000 0.291 481 G C -0.867 174.029 174.900 -0.007 0.000 1.290 481 G CA -0.439 44.678 45.100 0.029 0.000 0.857 481 G HN 0.855 nan 8.290 nan 0.000 0.520 482 I N 1.747 122.253 120.570 -0.107 0.000 2.301 482 I HA 0.357 4.528 4.170 0.002 0.000 0.292 482 I C 0.904 176.776 176.117 -0.409 0.000 1.046 482 I CA -0.053 61.039 61.300 -0.347 0.000 1.282 482 I CB 0.138 37.837 38.000 -0.501 0.000 1.409 482 I HN 0.718 nan 8.210 nan 0.000 0.484 483 Y N 3.346 123.684 120.300 0.064 0.000 2.760 483 Y HA -0.371 4.180 4.550 0.002 0.000 0.484 483 Y C 0.562 176.511 175.900 0.081 0.000 1.172 483 Y CA 0.655 58.785 58.100 0.050 0.000 2.808 483 Y CB -1.371 37.105 38.460 0.026 0.000 0.948 483 Y HN 0.487 nan 8.280 nan 0.000 0.551 484 K N -0.483 120.042 120.400 0.208 0.000 2.482 484 K HA 0.690 5.011 4.320 0.002 0.000 0.257 484 K C 0.738 177.394 176.600 0.095 0.000 0.969 484 K CA -0.134 56.245 56.287 0.152 0.000 0.842 484 K CB 2.110 34.696 32.500 0.143 0.000 1.359 484 K HN 0.210 nan 8.250 nan 0.000 0.441 485 G N 0.811 109.660 108.800 0.082 0.000 3.453 485 G HA2 -0.033 3.928 3.960 0.002 0.000 0.263 485 G HA3 -0.033 3.928 3.960 0.002 0.000 0.263 485 G C 0.183 175.109 174.900 0.044 0.000 1.060 485 G CA -0.181 44.953 45.100 0.057 0.000 0.793 485 G HN 0.627 nan 8.290 nan 0.000 0.532 486 N N -0.231 118.498 118.700 0.048 0.000 2.305 486 N HA 0.065 4.806 4.740 0.002 0.000 0.248 486 N C -0.234 175.298 175.510 0.037 0.000 1.290 486 N CA -0.497 52.576 53.050 0.038 0.000 0.873 486 N CB 0.138 38.648 38.487 0.039 0.000 1.261 486 N HN 0.302 nan 8.380 nan 0.000 0.504 487 E N 1.147 121.371 120.200 0.039 0.000 2.324 487 E HA 0.403 4.754 4.350 0.002 0.000 0.271 487 E C -0.160 176.456 176.600 0.026 0.000 1.028 487 E CA -0.450 55.973 56.400 0.037 0.000 0.890 487 E CB 0.714 30.439 29.700 0.043 0.000 1.004 487 E HN 0.383 nan 8.360 nan 0.000 0.431 488 A N 4.754 127.588 122.820 0.024 0.000 2.483 488 A HA 0.032 4.353 4.320 0.002 0.000 0.238 488 A C -0.326 177.267 177.584 0.015 0.000 1.070 488 A CA -0.429 51.619 52.037 0.018 0.000 0.770 488 A CB 0.264 19.274 19.000 0.016 0.000 1.008 488 A HN 0.726 nan 8.150 nan 0.000 0.497 489 D N 3.128 123.535 120.400 0.011 0.000 2.520 489 D HA 0.094 4.735 4.640 0.002 0.000 0.243 489 D C -1.041 175.264 176.300 0.009 0.000 1.160 489 D CA -0.657 53.348 54.000 0.009 0.000 0.877 489 D CB 0.534 41.338 40.800 0.006 0.000 1.150 489 D HN 0.336 nan 8.370 nan 0.000 0.494 490 P HA -0.114 nan 4.420 nan 0.000 0.219 490 P C 0.270 177.573 177.300 0.006 0.000 1.150 490 P CA 1.062 64.167 63.100 0.008 0.000 0.814 490 P CB 0.703 32.408 31.700 0.008 0.000 0.787 491 Q N -1.229 118.573 119.800 0.005 0.000 2.528 491 Q HA 0.447 4.788 4.340 0.002 0.000 0.289 491 Q C -2.797 173.204 176.000 0.003 0.000 1.091 491 Q CA -2.435 53.370 55.803 0.003 0.000 0.797 491 Q CB 1.269 30.008 28.738 0.002 0.000 1.466 491 Q HN -0.057 nan 8.270 nan 0.000 0.436 492 P HA 0.171 nan 4.420 nan 0.000 0.271 492 P C 0.471 177.772 177.300 0.001 0.000 1.226 492 P CA 0.672 63.773 63.100 0.002 0.000 0.765 492 P CB 0.323 32.023 31.700 0.001 0.000 0.835 493 G N 1.754 110.554 108.800 0.000 0.000 2.179 493 G HA2 -0.197 3.764 3.960 0.002 0.000 0.260 493 G HA3 -0.197 3.764 3.960 0.002 0.000 0.260 493 G C -0.071 174.828 174.900 -0.001 0.000 0.977 493 G CA -0.084 45.015 45.100 -0.001 0.000 0.641 493 G HN 0.522 nan 8.290 nan 0.000 0.533 494 V N 1.520 121.434 119.914 0.000 0.000 2.370 494 V HA 0.588 4.709 4.120 0.002 0.000 0.283 494 V C 0.756 176.851 176.094 0.001 0.000 1.023 494 V CA -0.809 61.491 62.300 0.000 0.000 0.857 494 V CB 1.769 33.592 31.823 0.001 0.000 0.985 494 V HN 0.405 nan 8.190 nan 0.000 0.443 495 I N 3.946 124.516 120.570 -0.000 0.000 2.529 495 I HA 0.222 4.393 4.170 0.002 0.000 0.284 495 I C 1.041 177.159 176.117 0.002 0.000 1.082 495 I CA 0.578 61.878 61.300 0.001 0.000 1.406 495 I CB 1.241 39.240 38.000 -0.002 0.000 1.405 495 I HN 0.792 nan 8.210 nan 0.000 0.548 496 S N 5.853 121.556 115.700 0.006 0.000 2.568 496 S HA -0.035 4.436 4.470 0.002 0.000 0.282 496 S C 1.465 176.067 174.600 0.004 0.000 1.338 496 S CA -0.245 57.960 58.200 0.008 0.000 1.045 496 S CB 0.563 63.771 63.200 0.015 0.000 0.873 496 S HN 0.883 nan 8.310 nan 0.000 0.516 497 C N 2.560 121.862 119.300 0.003 0.000 2.437 497 C HA 0.080 4.542 4.460 0.002 0.000 0.283 497 C C 2.277 177.258 174.990 -0.014 0.000 1.424 497 C CA 0.672 59.688 59.018 -0.004 0.000 1.782 497 C CB -2.320 25.419 27.740 -0.001 0.000 1.833 497 C HN 0.957 nan 8.230 nan 0.000 0.532 498 T N -3.050 111.498 114.554 -0.010 0.000 3.081 498 T HA 0.170 4.521 4.350 0.002 0.000 0.250 498 T C 0.799 175.485 174.700 -0.023 0.000 1.100 498 T CA -0.039 62.041 62.100 -0.034 0.000 1.038 498 T CB -0.188 68.669 68.868 -0.019 0.000 0.962 498 T HN 0.459 nan 8.240 nan 0.000 0.516 499 R N 1.151 121.649 120.500 -0.004 0.000 2.490 499 R HA 0.576 4.917 4.340 0.002 0.000 0.280 499 R C -0.430 175.874 176.300 0.006 0.000 1.077 499 R CA -0.216 55.888 56.100 0.006 0.000 1.065 499 R CB 0.750 31.055 30.300 0.008 0.000 1.003 499 R HN 0.381 nan 8.270 nan 0.000 0.470 500 L N 0.753 121.990 121.223 0.022 0.000 2.354 500 L HA 0.325 4.666 4.340 0.002 0.000 0.264 500 L C 0.142 177.032 176.870 0.034 0.000 1.008 500 L CA -0.886 53.975 54.840 0.036 0.000 0.819 500 L CB 2.411 44.513 42.059 0.072 0.000 1.339 500 L HN 0.515 nan 8.230 nan 0.000 0.420 501 T N 1.192 115.757 114.554 0.019 0.000 2.829 501 T HA 0.016 4.367 4.350 0.002 0.000 0.293 501 T C 0.514 175.207 174.700 -0.011 0.000 0.970 501 T CA 0.079 62.172 62.100 -0.012 0.000 1.168 501 T CB -0.047 68.793 68.868 -0.047 0.000 0.911 501 T HN 0.327 nan 8.240 nan 0.000 0.535 502 R N 3.061 123.555 120.500 -0.011 0.000 3.641 502 R HA 0.303 4.644 4.340 0.002 0.000 0.189 502 R C 0.846 177.102 176.300 -0.073 0.000 1.706 502 R CA -0.186 55.913 56.100 -0.001 0.000 1.311 502 R CB -0.632 29.671 30.300 0.004 0.000 1.330 502 R HN 0.762 nan 8.270 nan 0.000 0.727 503 G N 1.023 109.704 108.800 -0.199 0.000 2.502 503 G HA2 0.189 4.150 3.960 0.002 0.000 0.305 503 G HA3 0.189 4.150 3.960 0.002 0.000 0.305 503 G C -0.445 174.216 174.900 -0.399 0.000 1.190 503 G CA -0.787 44.091 45.100 -0.370 0.000 0.933 503 G HN 0.393 nan 8.290 nan 0.000 0.503 504 R N 1.104 121.424 120.500 -0.300 0.000 3.266 504 R HA 0.107 4.448 4.340 0.002 0.000 0.224 504 R C 0.140 176.332 176.300 -0.179 0.000 1.525 504 R CA -0.327 55.668 56.100 -0.175 0.000 1.364 504 R CB -0.422 29.813 30.300 -0.109 0.000 1.276 504 R HN 0.619 nan 8.270 nan 0.000 0.660 505 Y N 0.996 121.273 120.300 -0.038 0.000 2.333 505 Y HA -0.245 4.306 4.550 0.002 0.000 0.290 505 Y C 2.122 177.997 175.900 -0.042 0.000 1.144 505 Y CA 1.561 59.629 58.100 -0.054 0.000 1.228 505 Y CB -0.018 38.329 38.460 -0.189 0.000 0.985 505 Y HN 0.470 nan 8.280 nan 0.000 0.542 506 D N -0.296 120.156 120.400 0.088 0.000 2.144 506 D HA -0.233 4.408 4.640 0.002 0.000 0.199 506 D C 1.908 178.210 176.300 0.004 0.000 0.984 506 D CA 1.448 55.472 54.000 0.041 0.000 0.834 506 D CB -0.618 40.194 40.800 0.020 0.000 0.955 506 D HN 0.353 nan 8.370 nan 0.000 0.465 507 M N -0.132 119.455 119.600 -0.022 0.000 2.132 507 M HA -0.069 4.412 4.480 0.002 0.000 0.263 507 M C 2.617 178.884 176.300 -0.055 0.000 1.065 507 M CA 1.128 56.396 55.300 -0.053 0.000 1.122 507 M CB -0.231 32.327 32.600 -0.070 0.000 1.365 507 M HN 0.016 nan 8.290 nan 0.000 0.411 508 M N -0.142 119.457 119.600 -0.002 0.000 2.108 508 M HA -0.275 4.206 4.480 0.002 0.000 0.261 508 M C 2.232 178.584 176.300 0.087 0.000 1.066 508 M CA 1.781 57.109 55.300 0.047 0.000 1.107 508 M CB -0.124 32.602 32.600 0.210 0.000 1.356 508 M HN 0.261 nan 8.290 nan 0.000 0.406 509 M N 0.898 120.586 119.600 0.147 0.000 2.117 509 M HA -0.187 4.294 4.480 0.002 0.000 0.262 509 M C 1.625 177.978 176.300 0.088 0.000 1.065 509 M CA 1.950 57.360 55.300 0.183 0.000 1.114 509 M CB -0.469 32.210 32.600 0.133 0.000 1.361 509 M HN 0.327 nan 8.290 nan 0.000 0.408 510 E N -0.558 119.635 120.200 -0.011 0.000 2.274 510 E HA -0.041 4.310 4.350 0.002 0.000 0.194 510 E C 1.888 178.408 176.600 -0.134 0.000 0.996 510 E CA 0.745 57.111 56.400 -0.057 0.000 0.840 510 E CB -0.274 29.382 29.700 -0.074 0.000 0.772 510 E HN 0.641 nan 8.360 nan 0.000 0.491 511 A N 0.769 123.423 122.820 -0.277 0.000 2.024 511 A HA -0.146 4.175 4.320 0.002 0.000 0.220 511 A C 1.254 178.441 177.584 -0.662 0.000 1.164 511 A CA 1.136 52.847 52.037 -0.543 0.000 0.643 511 A CB -0.365 18.140 19.000 -0.825 0.000 0.806 511 A HN 0.179 nan 8.150 nan 0.000 0.451 512 F N -1.661 118.301 119.950 0.019 0.000 2.698 512 F HA 0.459 4.987 4.527 0.002 0.000 0.304 512 F C 1.560 177.364 175.800 0.007 0.000 1.108 512 F CA 0.036 58.044 58.000 0.015 0.000 1.263 512 F CB 0.231 39.246 39.000 0.025 0.000 1.013 512 F HN 0.278 nan 8.300 nan 0.000 0.532 513 G N 0.023 108.879 108.800 0.092 0.000 2.176 513 G HA2 -0.167 3.794 3.960 0.002 0.000 0.232 513 G HA3 -0.167 3.794 3.960 0.002 0.000 0.232 513 G C 0.722 175.658 174.900 0.060 0.000 0.986 513 G CA -0.298 44.838 45.100 0.061 0.000 0.643 513 G HN 0.762 nan 8.290 nan 0.000 0.522 514 G N -0.399 108.453 108.800 0.085 0.000 2.580 514 G HA2 0.559 4.520 3.960 0.002 0.000 0.278 514 G HA3 0.559 4.520 3.960 0.002 0.000 0.278 514 G C -0.090 174.823 174.900 0.022 0.000 1.212 514 G CA 0.181 45.326 45.100 0.074 0.000 0.939 514 G HN 0.560 nan 8.290 nan 0.000 0.513 515 K N -0.445 119.964 120.400 0.014 0.000 2.183 515 K HA 0.589 4.910 4.320 0.002 0.000 0.274 515 K C 0.214 176.755 176.600 -0.099 0.000 1.009 515 K CA -0.224 56.016 56.287 -0.078 0.000 0.888 515 K CB 1.082 33.545 32.500 -0.061 0.000 1.078 515 K HN 0.591 nan 8.250 nan 0.000 0.459 516 G N 2.949 111.615 108.800 -0.222 0.000 2.416 516 G HA2 0.587 4.548 3.960 0.002 0.000 0.329 516 G HA3 0.587 4.548 3.960 0.002 0.000 0.329 516 G C -1.615 173.076 174.900 -0.348 0.000 1.173 516 G CA -0.448 44.563 45.100 -0.148 0.000 0.929 516 G HN 0.476 nan 8.290 nan 0.000 0.475 517 Y N -0.166 120.125 120.300 -0.016 0.000 2.545 517 Y HA 0.540 5.091 4.550 0.002 0.000 0.348 517 Y C -0.145 175.742 175.900 -0.023 0.000 1.002 517 Y CA -0.977 57.109 58.100 -0.022 0.000 1.039 517 Y CB 2.716 41.157 38.460 -0.030 0.000 1.271 517 Y HN 0.382 nan 8.280 nan 0.000 0.467 518 V N 2.103 122.099 119.914 0.135 0.000 2.417 518 V HA 0.791 4.912 4.120 0.002 0.000 0.291 518 V C -0.451 175.678 176.094 0.059 0.000 1.024 518 V CA -0.859 61.483 62.300 0.071 0.000 0.861 518 V CB 1.291 33.133 31.823 0.032 0.000 0.985 518 V HN 0.851 nan 8.190 nan 0.000 0.436 519 A N 3.314 126.148 122.820 0.024 0.000 2.293 519 A HA 0.530 4.851 4.320 0.002 0.000 0.312 519 A C 0.345 177.920 177.584 -0.015 0.000 1.309 519 A CA -0.567 51.468 52.037 -0.005 0.000 0.839 519 A CB 0.096 19.075 19.000 -0.036 0.000 1.155 519 A HN 0.909 nan 8.150 nan 0.000 0.501 520 N N 0.523 119.217 118.700 -0.011 0.000 2.392 520 N HA 0.053 4.794 4.740 0.002 0.000 0.177 520 N C 0.417 175.914 175.510 -0.022 0.000 1.066 520 N CA 0.981 54.021 53.050 -0.016 0.000 0.895 520 N CB 0.597 39.078 38.487 -0.009 0.000 0.988 520 N HN 0.753 nan 8.380 nan 0.000 0.457 521 T N -3.683 110.857 114.554 -0.022 0.000 2.883 521 T HA 0.325 4.676 4.350 0.002 0.000 0.296 521 T C -2.461 172.222 174.700 -0.029 0.000 1.117 521 T CA -1.937 60.149 62.100 -0.023 0.000 1.006 521 T CB 2.140 70.999 68.868 -0.015 0.000 1.191 521 T HN -0.354 nan 8.240 nan 0.000 0.508 522 P HA -0.028 nan 4.420 nan 0.000 0.216 522 P C 1.657 178.942 177.300 -0.024 0.000 1.150 522 P CA 1.700 64.785 63.100 -0.026 0.000 0.837 522 P CB -0.262 31.428 31.700 -0.017 0.000 0.786 523 A N 0.004 122.814 122.820 -0.017 0.000 1.902 523 A HA -0.241 4.080 4.320 0.002 0.000 0.217 523 A C 2.155 179.726 177.584 -0.021 0.000 1.181 523 A CA 1.699 53.728 52.037 -0.014 0.000 0.623 523 A CB -1.182 17.814 19.000 -0.007 0.000 0.818 523 A HN 0.188 nan 8.150 nan 0.000 0.443 524 E N -0.815 119.372 120.200 -0.022 0.000 2.072 524 E HA -0.165 4.186 4.350 0.002 0.000 0.191 524 E C 1.945 178.510 176.600 -0.059 0.000 0.985 524 E CA 1.103 57.488 56.400 -0.025 0.000 0.801 524 E CB -0.252 29.442 29.700 -0.009 0.000 0.750 524 E HN 0.482 nan 8.360 nan 0.000 0.452 525 L N 1.929 123.113 121.223 -0.065 0.000 2.046 525 L HA -0.192 4.149 4.340 0.002 0.000 0.208 525 L C 2.205 178.998 176.870 -0.128 0.000 1.077 525 L CA 1.899 56.679 54.840 -0.100 0.000 0.747 525 L CB -0.380 41.632 42.059 -0.079 0.000 0.896 525 L HN -0.082 nan 8.230 nan 0.000 0.432 526 K N -0.730 119.620 120.400 -0.083 0.000 2.025 526 K HA -0.140 4.181 4.320 0.002 0.000 0.207 526 K C 2.010 178.556 176.600 -0.091 0.000 1.049 526 K CA 1.364 57.610 56.287 -0.069 0.000 0.933 526 K CB -0.278 32.213 32.500 -0.014 0.000 0.714 526 K HN 0.401 nan 8.250 nan 0.000 0.438 527 A N 1.120 123.894 122.820 -0.075 0.000 1.908 527 A HA -0.127 4.194 4.320 0.002 0.000 0.218 527 A C 2.352 179.843 177.584 -0.156 0.000 1.181 527 A CA 2.010 54.005 52.037 -0.070 0.000 0.627 527 A CB -0.901 18.081 19.000 -0.030 0.000 0.818 527 A HN 0.519 nan 8.150 nan 0.000 0.445 528 A N -0.706 121.955 122.820 -0.264 0.000 1.902 528 A HA 0.001 4.322 4.320 0.002 0.000 0.217 528 A C 2.138 179.340 177.584 -0.636 0.000 1.181 528 A CA 1.726 53.384 52.037 -0.632 0.000 0.623 528 A CB -0.601 17.983 19.000 -0.695 0.000 0.818 528 A HN 0.642 nan 8.150 nan 0.000 0.443 529 L N 0.189 121.146 121.223 -0.444 0.000 1.994 529 L HA -0.141 4.200 4.340 0.002 0.000 0.208 529 L C 2.202 178.775 176.870 -0.494 0.000 1.071 529 L CA 2.462 57.005 54.840 -0.495 0.000 0.745 529 L CB -0.846 40.899 42.059 -0.522 0.000 0.892 529 L HN 0.531 nan 8.230 nan 0.000 0.431 530 E N -0.637 119.379 120.200 -0.306 0.000 2.058 530 E HA -0.308 4.043 4.350 0.002 0.000 0.194 530 E C 2.091 178.677 176.600 -0.023 0.000 0.997 530 E CA 1.594 57.970 56.400 -0.040 0.000 0.801 530 E CB -0.161 29.592 29.700 0.089 0.000 0.746 530 E HN 0.638 nan 8.360 nan 0.000 0.450 531 E N 0.371 120.524 120.200 -0.077 0.000 2.072 531 E HA -0.177 4.174 4.350 0.002 0.000 0.191 531 E C 2.020 178.620 176.600 0.001 0.000 0.985 531 E CA 0.889 57.283 56.400 -0.011 0.000 0.801 531 E CB -0.026 29.692 29.700 0.030 0.000 0.750 531 E HN 0.226 nan 8.360 nan 0.000 0.452 532 A N 0.433 123.187 122.820 -0.110 0.000 1.873 532 A HA -0.122 4.199 4.320 0.002 0.000 0.215 532 A C 2.389 179.969 177.584 -0.007 0.000 1.186 532 A CA 1.424 53.441 52.037 -0.033 0.000 0.616 532 A CB -0.658 18.259 19.000 -0.140 0.000 0.823 532 A HN 0.218 nan 8.150 nan 0.000 0.442 533 V N -0.084 119.796 119.914 -0.056 0.000 2.358 533 V HA -0.215 3.907 4.120 0.002 0.000 0.246 533 V C 3.054 179.206 176.094 0.096 0.000 1.047 533 V CA 1.839 64.161 62.300 0.036 0.000 1.035 533 V CB -1.244 30.639 31.823 0.101 0.000 0.658 533 V HN 0.605 nan 8.190 nan 0.000 0.452 534 A N 0.849 123.729 122.820 0.099 0.000 1.940 534 A HA -0.234 4.087 4.320 0.002 0.000 0.219 534 A C 2.552 180.181 177.584 0.075 0.000 1.176 534 A CA 2.311 54.404 52.037 0.094 0.000 0.631 534 A CB -0.781 18.271 19.000 0.087 0.000 0.814 534 A HN 0.705 nan 8.150 nan 0.000 0.446 535 S N -1.220 114.524 115.700 0.073 0.000 2.399 535 S HA 0.194 4.665 4.470 0.002 0.000 0.231 535 S C 1.692 176.333 174.600 0.068 0.000 1.022 535 S CA 1.448 59.691 58.200 0.073 0.000 0.983 535 S CB -0.953 62.300 63.200 0.088 0.000 0.803 535 S HN 2.051 nan 8.310 nan 0.000 0.480 536 G N 0.908 109.751 108.800 0.071 0.000 2.168 536 G HA2 -0.269 3.692 3.960 0.002 0.000 0.257 536 G HA3 -0.269 3.692 3.960 0.002 0.000 0.257 536 G C -0.048 174.895 174.900 0.072 0.000 0.997 536 G CA 0.727 45.869 45.100 0.070 0.000 0.708 536 G HN 0.674 nan 8.290 nan 0.000 0.520 537 K N -0.126 120.320 120.400 0.076 0.000 2.352 537 K HA 0.574 4.895 4.320 0.002 0.000 0.240 537 K C -2.827 173.824 176.600 0.085 0.000 1.017 537 K CA -2.364 53.970 56.287 0.078 0.000 0.851 537 K CB 2.177 34.721 32.500 0.072 0.000 1.261 537 K HN -0.096 nan 8.250 nan 0.000 0.451 538 P HA 0.186 nan 4.420 nan 0.000 0.276 538 P C -0.996 176.366 177.300 0.102 0.000 1.253 538 P CA -0.372 62.784 63.100 0.093 0.000 0.766 538 P CB 0.383 32.141 31.700 0.096 0.000 0.845 539 C N 3.752 123.118 119.300 0.110 0.000 2.802 539 C HA 0.707 5.168 4.460 0.002 0.000 0.307 539 C C -0.314 174.750 174.990 0.123 0.000 1.222 539 C CA -0.585 58.522 59.018 0.148 0.000 1.580 539 C CB 1.517 29.384 27.740 0.211 0.000 2.119 539 C HN 0.526 nan 8.230 nan 0.000 0.479 540 L N 2.330 123.642 121.223 0.148 0.000 2.410 540 L HA 0.734 5.075 4.340 0.002 0.000 0.270 540 L C -1.361 175.600 176.870 0.151 0.000 0.983 540 L CA -0.403 54.490 54.840 0.089 0.000 0.822 540 L CB 1.093 43.180 42.059 0.046 0.000 1.285 540 L HN 0.673 nan 8.230 nan 0.000 0.409 541 I N 4.058 124.660 120.570 0.054 0.000 2.355 541 I HA 0.283 4.454 4.170 0.002 0.000 0.288 541 I C -0.374 175.739 176.117 -0.007 0.000 0.999 541 I CA -0.503 60.824 61.300 0.044 0.000 1.163 541 I CB 1.480 39.432 38.000 -0.081 0.000 1.316 541 I HN 0.534 nan 8.210 nan 0.000 0.454 542 N N 5.966 124.686 118.700 0.033 0.000 2.663 542 N HA 0.298 5.039 4.740 0.002 0.000 0.250 542 N C -0.338 175.174 175.510 0.004 0.000 1.129 542 N CA -0.193 52.872 53.050 0.026 0.000 0.995 542 N CB 0.742 39.272 38.487 0.071 0.000 1.324 542 N HN 0.677 nan 8.380 nan 0.000 0.512 543 A N 4.057 126.857 122.820 -0.033 0.000 2.347 543 A HA 0.321 4.642 4.320 0.002 0.000 0.287 543 A C 0.256 177.810 177.584 -0.050 0.000 1.199 543 A CA -0.420 51.587 52.037 -0.050 0.000 0.851 543 A CB -0.058 18.896 19.000 -0.076 0.000 1.118 543 A HN 0.519 nan 8.150 nan 0.000 0.525 544 M N 4.378 123.953 119.600 -0.042 0.000 2.193 544 M HA 0.283 4.764 4.480 0.002 0.000 0.342 544 M C -0.387 175.869 176.300 -0.074 0.000 1.413 544 M CA -0.216 55.060 55.300 -0.039 0.000 1.191 544 M CB -0.434 32.153 32.600 -0.022 0.000 1.633 544 M HN 0.367 nan 8.290 nan 0.000 0.458 545 I N 1.901 122.412 120.570 -0.098 0.000 2.437 545 I HA 0.210 4.381 4.170 0.002 0.000 0.298 545 I C 0.536 176.594 176.117 -0.099 0.000 0.984 545 I CA -0.743 60.457 61.300 -0.166 0.000 1.214 545 I CB 1.271 39.082 38.000 -0.316 0.000 1.365 545 I HN 0.506 nan 8.210 nan 0.000 0.469 546 D N 7.646 127.992 120.400 -0.090 0.000 2.451 546 D HA 0.010 4.651 4.640 0.002 0.000 0.254 546 D C -1.644 174.659 176.300 0.005 0.000 1.204 546 D CA -1.231 52.752 54.000 -0.029 0.000 0.896 546 D CB 1.320 42.112 40.800 -0.014 0.000 1.136 546 D HN 0.199 nan 8.370 nan 0.000 0.499 547 P HA -0.132 nan 4.420 nan 0.000 0.218 547 P C 0.524 177.869 177.300 0.075 0.000 1.146 547 P CA 1.007 64.137 63.100 0.050 0.000 0.813 547 P CB 0.305 32.027 31.700 0.038 0.000 0.778 548 D N -2.013 118.427 120.400 0.066 0.000 2.340 548 D HA 0.162 4.803 4.640 0.002 0.000 0.217 548 D C 1.674 178.033 176.300 0.100 0.000 1.081 548 D CA 0.046 54.092 54.000 0.076 0.000 0.842 548 D CB -0.290 40.541 40.800 0.052 0.000 0.934 548 D HN -0.072 nan 8.370 nan 0.000 0.511 549 A N -0.267 122.632 122.820 0.131 0.000 2.016 549 A HA 0.318 4.639 4.320 0.002 0.000 0.217 549 A C 1.563 179.315 177.584 0.280 0.000 1.162 549 A CA 0.783 52.931 52.037 0.186 0.000 0.662 549 A CB -0.475 18.618 19.000 0.155 0.000 0.812 549 A HN 0.270 nan 8.150 nan 0.000 0.450 550 G N -0.617 108.376 108.800 0.321 0.000 2.572 550 G HA2 0.472 4.433 3.960 0.002 0.000 0.261 550 G HA3 0.472 4.433 3.960 0.002 0.000 0.261 550 G C 0.026 174.972 174.900 0.076 0.000 1.197 550 G CA 0.321 45.525 45.100 0.173 0.000 0.870 550 G HN 0.944 nan 8.290 nan 0.000 0.548 551 V N -1.201 118.706 119.914 -0.011 0.000 2.994 551 V HA 0.678 4.799 4.120 0.002 0.000 0.318 551 V C 0.100 176.120 176.094 -0.124 0.000 1.085 551 V CA -1.344 60.930 62.300 -0.042 0.000 0.998 551 V CB 1.738 33.520 31.823 -0.068 0.000 1.063 551 V HN 0.728 nan 8.190 nan 0.000 0.447 552 E N 1.646 121.726 120.200 -0.200 0.000 2.493 552 E HA 0.223 4.574 4.350 0.002 0.000 0.255 552 E C 0.748 176.921 176.600 -0.710 0.000 0.999 552 E CA 1.312 57.396 56.400 -0.526 0.000 0.934 552 E CB 0.046 29.563 29.700 -0.306 0.000 0.940 552 E HN 1.056 nan 8.360 nan 0.000 0.473 553 S N 2.533 117.377 115.700 -1.426 0.000 3.358 553 S HA -0.276 4.195 4.470 0.002 0.000 0.309 553 S C 0.937 175.394 174.600 -0.240 0.000 1.247 553 S CA 0.763 58.545 58.200 -0.697 0.000 0.961 553 S CB -2.169 60.783 63.200 -0.412 0.000 1.074 553 S HN 1.324 nan 8.310 nan 0.000 0.625 554 G N 1.738 110.411 108.800 -0.212 0.000 2.583 554 G HA2 -0.413 3.548 3.960 0.002 0.000 0.292 554 G HA3 -0.413 3.548 3.960 0.002 0.000 0.292 554 G C 0.492 175.330 174.900 -0.102 0.000 1.203 554 G CA 0.547 45.570 45.100 -0.127 0.000 0.987 554 G HN 0.424 nan 8.290 nan 0.000 0.554 555 R N 0.761 121.224 120.500 -0.061 0.000 2.189 555 R HA 0.040 4.381 4.340 0.002 0.000 0.218 555 R C 2.268 178.558 176.300 -0.016 0.000 1.074 555 R CA 1.486 57.563 56.100 -0.039 0.000 0.991 555 R CB -0.533 29.751 30.300 -0.028 0.000 0.883 555 R HN 0.866 nan 8.270 nan 0.000 0.457 556 I N -1.544 119.026 120.570 0.000 0.000 3.801 556 I HA 0.197 4.368 4.170 0.002 0.000 0.338 556 I C 1.489 177.589 176.117 -0.027 0.000 1.513 556 I CA -0.166 61.154 61.300 0.034 0.000 1.197 556 I CB 0.233 38.313 38.000 0.132 0.000 1.300 556 I HN -0.178 nan 8.210 nan 0.000 0.433 557 K N 1.999 122.357 120.400 -0.071 0.000 2.103 557 K HA -0.196 4.125 4.320 0.002 0.000 0.207 557 K C 2.182 178.744 176.600 -0.063 0.000 1.048 557 K CA 2.060 58.282 56.287 -0.109 0.000 0.930 557 K CB 0.015 32.450 32.500 -0.108 0.000 0.716 557 K HN 0.664 nan 8.250 nan 0.000 0.444 558 S N 0.535 116.219 115.700 -0.027 0.000 2.500 558 S HA -0.076 4.395 4.470 0.002 0.000 0.239 558 S C 1.769 176.371 174.600 0.004 0.000 0.989 558 S CA 0.695 58.891 58.200 -0.006 0.000 0.951 558 S CB -0.352 62.855 63.200 0.011 0.000 0.759 558 S HN 0.333 nan 8.310 nan 0.000 0.523 559 L N 0.733 121.958 121.223 0.004 0.000 2.492 559 L HA 0.159 4.500 4.340 0.002 0.000 0.223 559 L C 0.715 177.575 176.870 -0.018 0.000 1.132 559 L CA -0.074 54.769 54.840 0.004 0.000 0.850 559 L CB -0.697 41.368 42.059 0.011 0.000 0.966 559 L HN 0.275 nan 8.230 nan 0.000 0.454 560 N N 0.934 119.616 118.700 -0.030 0.000 2.454 560 N HA 0.052 4.793 4.740 0.002 0.000 0.254 560 N C -0.408 175.093 175.510 -0.016 0.000 1.228 560 N CA 0.175 53.208 53.050 -0.028 0.000 0.900 560 N CB 1.951 40.412 38.487 -0.043 0.000 1.089 560 N HN -0.173 nan 8.380 nan 0.000 0.449 561 V N 3.040 122.948 119.914 -0.011 0.000 2.383 561 V HA 0.261 4.382 4.120 0.002 0.000 0.275 561 V C 0.361 176.453 176.094 -0.003 0.000 1.036 561 V CA -0.599 61.696 62.300 -0.008 0.000 0.889 561 V CB 1.341 33.158 31.823 -0.010 0.000 0.985 561 V HN 0.269 nan 8.190 nan 0.000 0.459 562 V N 3.373 123.285 119.914 -0.002 0.000 2.715 562 V HA 0.464 4.585 4.120 0.002 0.000 0.310 562 V C 0.352 176.446 176.094 0.001 0.000 1.054 562 V CA -0.566 61.735 62.300 0.000 0.000 0.928 562 V CB 2.053 33.876 31.823 -0.001 0.000 1.007 562 V HN 0.807 nan 8.190 nan 0.000 0.437 563 S N 1.842 117.543 115.700 0.003 0.000 2.548 563 S HA 0.339 4.810 4.470 0.002 0.000 0.277 563 S C 0.537 175.139 174.600 0.002 0.000 1.315 563 S CA -0.313 57.889 58.200 0.002 0.000 1.050 563 S CB 0.411 63.613 63.200 0.003 0.000 0.918 563 S HN 0.764 nan 8.310 nan 0.000 0.497 564 K N 2.635 123.036 120.400 0.002 0.000 2.438 564 K HA 0.302 4.623 4.320 0.002 0.000 0.205 564 K C -0.560 176.041 176.600 0.002 0.000 1.033 564 K CA -0.143 56.146 56.287 0.002 0.000 1.089 564 K CB 0.928 33.429 32.500 0.002 0.000 0.857 564 K HN 0.348 nan 8.250 nan 0.000 0.522 565 V N 0.000 119.915 119.914 0.002 0.000 2.409 565 V HA 0.000 4.121 4.120 0.002 0.000 0.244 565 V CA 0.000 62.301 62.300 0.002 0.000 1.235 565 V CB 0.000 31.824 31.823 0.001 0.000 1.184 565 V HN 0.000 nan 8.190 nan 0.000 0.556