REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2jib_1_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 0.000 176.097 176.094 0.006 0.000 1.182 7 V CA 0.000 62.303 62.300 0.005 0.000 1.235 7 V CB 0.000 31.826 31.823 0.005 0.000 1.184 8 E N 1.736 121.938 120.200 0.003 0.000 2.442 8 E HA 0.315 4.666 4.350 0.001 0.000 0.262 8 E C -0.892 175.712 176.600 0.007 0.000 1.004 8 E CA 0.160 56.560 56.400 0.001 0.000 0.928 8 E CB 0.668 30.364 29.700 -0.007 0.000 0.937 8 E HN 0.483 nan 8.360 nan 0.000 0.446 9 L N 3.183 124.413 121.223 0.012 0.000 2.334 9 L HA 0.368 4.708 4.340 0.001 0.000 0.276 9 L C 0.533 177.420 176.870 0.028 0.000 1.014 9 L CA -0.600 54.254 54.840 0.025 0.000 0.815 9 L CB 1.861 43.941 42.059 0.034 0.000 1.268 9 L HN 0.543 nan 8.230 nan 0.000 0.428 10 T N -0.001 114.581 114.554 0.046 0.000 2.876 10 T HA 0.527 4.878 4.350 0.001 0.000 0.277 10 T C -1.271 173.518 174.700 0.149 0.000 0.997 10 T CA -0.407 61.740 62.100 0.078 0.000 0.966 10 T CB 1.460 70.369 68.868 0.068 0.000 1.312 10 T HN 0.837 nan 8.240 nan 0.000 0.598 11 D N -1.639 118.916 120.400 0.259 0.000 2.652 11 D HA 0.407 5.047 4.640 0.001 0.000 0.285 11 D C 1.202 177.623 176.300 0.202 0.000 1.173 11 D CA -0.202 53.937 54.000 0.231 0.000 0.981 11 D CB 0.505 41.481 40.800 0.294 0.000 1.440 11 D HN 0.635 nan 8.370 nan 0.000 0.485 12 G N -0.328 108.522 108.800 0.084 0.000 2.442 12 G HA2 -0.223 3.738 3.960 0.001 0.000 0.219 12 G HA3 -0.223 3.738 3.960 0.001 0.000 0.219 12 G C 1.240 176.202 174.900 0.102 0.000 1.141 12 G CA 0.507 45.611 45.100 0.007 0.000 0.763 12 G HN 0.424 nan 8.290 nan 0.000 0.554 13 F N 0.510 120.563 119.950 0.171 0.000 2.065 13 F HA -0.117 4.411 4.527 0.001 0.000 0.298 13 F C 2.738 178.529 175.800 -0.016 0.000 1.112 13 F CA 1.896 59.922 58.000 0.042 0.000 1.212 13 F CB -0.399 38.464 39.000 -0.228 0.000 0.975 13 F HN 0.203 nan 8.300 nan 0.000 0.476 14 H N -1.359 117.906 119.070 0.324 0.000 2.395 14 H HA -0.074 4.483 4.556 0.001 0.000 0.299 14 H C 2.191 177.616 175.328 0.162 0.000 1.070 14 H CA 1.212 57.385 56.048 0.208 0.000 1.356 14 H CB -0.280 29.574 29.762 0.153 0.000 1.401 14 H HN 0.015 nan 8.280 nan 0.000 0.524 15 V N 0.652 120.717 119.914 0.252 0.000 2.427 15 V HA -0.191 3.930 4.120 0.001 0.000 0.248 15 V C 2.213 178.387 176.094 0.133 0.000 1.051 15 V CA 1.253 63.648 62.300 0.157 0.000 1.048 15 V CB -0.404 31.483 31.823 0.106 0.000 0.666 15 V HN 0.287 nan 8.190 nan 0.000 0.456 16 L N -0.312 120.998 121.223 0.145 0.000 2.156 16 L HA -0.023 4.317 4.340 0.001 0.000 0.208 16 L C 2.043 179.018 176.870 0.174 0.000 1.095 16 L CA 1.677 56.594 54.840 0.128 0.000 0.770 16 L CB -0.421 41.724 42.059 0.145 0.000 0.914 16 L HN 0.206 nan 8.230 nan 0.000 0.439 17 I N -0.628 120.094 120.570 0.253 0.000 2.193 17 I HA -0.242 3.929 4.170 0.001 0.000 0.240 17 I C 2.004 178.311 176.117 0.317 0.000 1.084 17 I CA 1.227 62.764 61.300 0.394 0.000 1.365 17 I CB -0.481 37.761 38.000 0.404 0.000 1.064 17 I HN 0.204 nan 8.210 nan 0.000 0.410 18 D N 1.136 121.664 120.400 0.214 0.000 2.149 18 D HA -0.191 4.450 4.640 0.001 0.000 0.198 18 D C 2.188 178.550 176.300 0.103 0.000 0.990 18 D CA 1.660 55.744 54.000 0.139 0.000 0.839 18 D CB -0.162 40.705 40.800 0.112 0.000 0.948 18 D HN 0.396 nan 8.370 nan 0.000 0.460 19 A N 0.488 123.363 122.820 0.091 0.000 1.897 19 A HA -0.057 4.263 4.320 0.001 0.000 0.215 19 A C 2.415 180.019 177.584 0.033 0.000 1.181 19 A CA 0.647 52.696 52.037 0.020 0.000 0.620 19 A CB -0.674 18.323 19.000 -0.004 0.000 0.821 19 A HN 0.163 nan 8.150 nan 0.000 0.443 20 L N -0.522 120.764 121.223 0.105 0.000 2.017 20 L HA -0.206 4.134 4.340 0.001 0.000 0.208 20 L C 2.577 179.568 176.870 0.201 0.000 1.073 20 L CA 1.755 56.679 54.840 0.140 0.000 0.745 20 L CB -0.431 41.715 42.059 0.145 0.000 0.894 20 L HN 0.319 nan 8.230 nan 0.000 0.432 21 K N -0.433 120.115 120.400 0.247 0.000 2.032 21 K HA -0.250 4.070 4.320 0.001 0.000 0.209 21 K C 2.144 178.793 176.600 0.081 0.000 1.048 21 K CA 1.855 58.238 56.287 0.160 0.000 0.927 21 K CB -0.256 32.304 32.500 0.099 0.000 0.712 21 K HN 0.161 nan 8.250 nan 0.000 0.441 22 M N 1.186 120.815 119.600 0.049 0.000 2.202 22 M HA -0.156 4.325 4.480 0.001 0.000 0.262 22 M C 0.660 176.952 176.300 -0.014 0.000 1.063 22 M CA 1.472 56.773 55.300 0.002 0.000 1.097 22 M CB 0.150 32.726 32.600 -0.039 0.000 1.382 22 M HN 0.063 nan 8.290 nan 0.000 0.413 23 N N 0.555 119.252 118.700 -0.004 0.000 2.322 23 N HA -0.008 4.732 4.740 0.001 0.000 0.216 23 N C -0.672 174.862 175.510 0.040 0.000 1.144 23 N CA 0.371 53.419 53.050 -0.002 0.000 0.830 23 N CB 0.144 38.619 38.487 -0.020 0.000 1.034 23 N HN 0.308 nan 8.380 nan 0.000 0.484 24 D N 0.346 120.778 120.400 0.054 0.000 2.981 24 D HA -0.152 4.489 4.640 0.001 0.000 0.223 24 D C -0.293 176.069 176.300 0.103 0.000 1.151 24 D CA 0.672 54.711 54.000 0.065 0.000 0.827 24 D CB -1.038 39.789 40.800 0.045 0.000 1.101 24 D HN 0.290 nan 8.370 nan 0.000 0.426 25 I N 1.653 122.316 120.570 0.155 0.000 2.325 25 I HA 0.130 4.300 4.170 0.001 0.000 0.291 25 I C 1.292 177.620 176.117 0.351 0.000 1.019 25 I CA 0.026 61.465 61.300 0.232 0.000 1.302 25 I CB 1.228 39.362 38.000 0.224 0.000 1.401 25 I HN -0.097 nan 8.210 nan 0.000 0.485 26 D N 2.075 122.652 120.400 0.295 0.000 2.500 26 D HA 0.086 4.727 4.640 0.001 0.000 0.217 26 D C -0.018 176.481 176.300 0.332 0.000 1.159 26 D CA -0.049 54.081 54.000 0.217 0.000 0.828 26 D CB 0.586 41.413 40.800 0.045 0.000 1.039 26 D HN 0.321 nan 8.370 nan 0.000 0.512 27 T N 0.374 115.185 114.554 0.428 0.000 2.952 27 T HA 0.559 4.910 4.350 0.001 0.000 0.305 27 T C -0.560 174.208 174.700 0.115 0.000 1.064 27 T CA -0.631 61.631 62.100 0.270 0.000 1.008 27 T CB 2.080 70.985 68.868 0.062 0.000 1.078 27 T HN -0.040 nan 8.240 nan 0.000 0.459 28 M N 2.110 121.688 119.600 -0.037 0.000 2.619 28 M HA 0.569 5.050 4.480 0.001 0.000 0.297 28 M C -1.699 174.243 176.300 -0.597 0.000 1.229 28 M CA -0.915 54.220 55.300 -0.275 0.000 0.860 28 M CB 2.480 34.944 32.600 -0.226 0.000 1.741 28 M HN 0.623 nan 8.290 nan 0.000 0.462 29 Y N -0.225 119.970 120.300 -0.175 0.000 2.409 29 Y HA 0.827 5.377 4.550 0.001 0.000 0.343 29 Y C 0.440 176.156 175.900 -0.307 0.000 0.973 29 Y CA -0.557 57.421 58.100 -0.203 0.000 1.064 29 Y CB 2.180 40.547 38.460 -0.155 0.000 1.207 29 Y HN 0.829 nan 8.280 nan 0.000 0.452 30 G N 0.350 109.063 108.800 -0.144 0.000 2.428 30 G HA2 0.551 4.512 3.960 0.001 0.000 0.305 30 G HA3 0.551 4.512 3.960 0.001 0.000 0.305 30 G C -2.237 172.843 174.900 0.300 0.000 1.260 30 G CA -0.740 44.414 45.100 0.090 0.000 0.853 30 G HN 0.439 nan 8.290 nan 0.000 0.480 31 V N 0.697 120.808 119.914 0.329 0.000 2.733 31 V HA 0.631 4.752 4.120 0.001 0.000 0.306 31 V C 0.669 176.923 176.094 0.267 0.000 1.084 31 V CA -0.411 62.074 62.300 0.308 0.000 0.905 31 V CB 1.102 33.040 31.823 0.191 0.000 1.010 31 V HN 1.300 nan 8.190 nan 0.000 0.424 32 V N 1.735 121.789 119.914 0.232 0.000 3.610 32 V HA 1.106 5.226 4.120 0.001 0.000 0.285 32 V C 0.555 176.704 176.094 0.091 0.000 1.012 32 V CA 0.300 62.671 62.300 0.118 0.000 0.975 32 V CB 1.012 32.856 31.823 0.035 0.000 1.247 32 V HN 2.076 nan 8.190 nan 0.000 0.424 33 G N -0.816 108.016 108.800 0.053 0.000 2.392 33 G HA2 0.035 3.996 3.960 0.001 0.000 0.677 33 G HA3 0.035 3.996 3.960 0.001 0.000 0.677 33 G C -0.874 174.067 174.900 0.067 0.000 1.334 33 G CA -0.584 44.556 45.100 0.066 0.000 0.961 33 G HN 1.106 nan 8.290 nan 0.000 0.616 34 I N 1.661 122.278 120.570 0.080 0.000 2.752 34 I HA 0.190 4.360 4.170 0.001 0.000 0.289 34 I C -1.153 175.056 176.117 0.152 0.000 1.197 34 I CA -0.763 60.578 61.300 0.069 0.000 1.432 34 I CB 1.026 39.008 38.000 -0.030 0.000 1.359 34 I HN 0.344 nan 8.210 nan 0.000 0.571 35 P HA 0.188 nan 4.420 nan 0.000 0.274 35 P C 0.212 177.512 177.300 0.000 0.000 1.673 35 P CA -0.014 63.139 63.100 0.088 0.000 1.193 35 P CB -0.073 31.724 31.700 0.163 0.000 1.571 36 I N -5.700 114.850 120.570 -0.033 0.000 4.147 36 I HA 0.285 4.455 4.170 0.001 0.000 0.329 36 I C 1.261 177.286 176.117 -0.152 0.000 1.424 36 I CA 0.020 61.227 61.300 -0.155 0.000 1.127 36 I CB -1.053 36.911 38.000 -0.059 0.000 1.128 36 I HN -0.383 nan 8.210 nan 0.000 0.417 37 T N 1.290 115.778 114.554 -0.110 0.000 2.684 37 T HA -0.114 4.237 4.350 0.001 0.000 0.267 37 T C 1.629 176.199 174.700 -0.217 0.000 1.036 37 T CA 2.110 64.125 62.100 -0.141 0.000 1.148 37 T CB -0.432 68.383 68.868 -0.089 0.000 0.863 37 T HN 0.455 nan 8.240 nan 0.000 0.436 38 N N 0.959 119.516 118.700 -0.239 0.000 2.512 38 N HA 0.040 4.780 4.740 0.001 0.000 0.183 38 N C 1.674 176.899 175.510 -0.476 0.000 1.073 38 N CA 0.301 53.120 53.050 -0.385 0.000 0.911 38 N CB -0.150 38.026 38.487 -0.519 0.000 0.964 38 N HN 0.242 nan 8.380 nan 0.000 0.447 39 L N 1.308 122.350 121.223 -0.300 0.000 2.044 39 L HA 0.045 4.386 4.340 0.001 0.000 0.205 39 L C 2.240 179.002 176.870 -0.179 0.000 1.075 39 L CA 1.253 55.997 54.840 -0.159 0.000 0.747 39 L CB -0.732 41.237 42.059 -0.150 0.000 0.903 39 L HN 0.040 nan 8.230 nan 0.000 0.435 40 A N -0.245 122.376 122.820 -0.332 0.000 1.883 40 A HA -0.246 4.074 4.320 0.001 0.000 0.217 40 A C 2.416 179.792 177.584 -0.347 0.000 1.186 40 A CA 1.972 53.642 52.037 -0.611 0.000 0.624 40 A CB -0.600 17.770 19.000 -1.050 0.000 0.822 40 A HN 0.488 nan 8.150 nan 0.000 0.444 41 R N -1.196 119.142 120.500 -0.269 0.000 2.083 41 R HA -0.105 4.236 4.340 0.001 0.000 0.237 41 R C 2.285 178.522 176.300 -0.106 0.000 1.137 41 R CA 1.975 57.973 56.100 -0.170 0.000 0.951 41 R CB -0.381 29.812 30.300 -0.178 0.000 0.851 41 R HN 0.561 nan 8.270 nan 0.000 0.434 42 M N -0.865 118.660 119.600 -0.125 0.000 2.254 42 M HA -0.161 4.319 4.480 0.001 0.000 0.265 42 M C 2.019 178.357 176.300 0.063 0.000 1.066 42 M CA 1.129 56.387 55.300 -0.070 0.000 1.123 42 M CB -0.257 32.234 32.600 -0.181 0.000 1.388 42 M HN 0.379 nan 8.290 nan 0.000 0.425 43 W N 1.855 123.091 121.300 -0.106 0.000 2.317 43 W HA -0.309 4.351 4.660 0.001 0.000 0.318 43 W C 1.947 178.451 176.519 -0.025 0.000 1.227 43 W CA 1.882 59.205 57.345 -0.037 0.000 1.269 43 W CB -0.325 29.125 29.460 -0.016 0.000 1.155 43 W HN 0.310 nan 8.180 nan 0.000 0.484 44 Q N -0.178 119.645 119.800 0.038 0.000 2.046 44 Q HA -0.211 4.129 4.340 0.001 0.000 0.200 44 Q C 1.706 177.655 176.000 -0.084 0.000 0.975 44 Q CA 1.744 57.514 55.803 -0.056 0.000 0.836 44 Q CB -0.534 28.208 28.738 0.008 0.000 0.896 44 Q HN 0.172 nan 8.270 nan 0.000 0.428 45 D N 1.029 121.396 120.400 -0.055 0.000 2.133 45 D HA -0.198 4.443 4.640 0.001 0.000 0.192 45 D C 1.379 177.642 176.300 -0.062 0.000 1.001 45 D CA 1.523 55.493 54.000 -0.049 0.000 0.844 45 D CB -0.363 40.417 40.800 -0.033 0.000 0.944 45 D HN 0.236 nan 8.370 nan 0.000 0.447 46 D N -1.227 119.126 120.400 -0.078 0.000 2.178 46 D HA -0.034 4.606 4.640 0.001 0.000 0.201 46 D C 1.174 177.376 176.300 -0.164 0.000 0.980 46 D CA 1.770 55.708 54.000 -0.103 0.000 0.842 46 D CB 0.052 40.784 40.800 -0.112 0.000 0.948 46 D HN 0.300 nan 8.370 nan 0.000 0.472 47 G N -0.684 107.985 108.800 -0.218 0.000 2.147 47 G HA2 -0.150 3.811 3.960 0.001 0.000 0.128 47 G HA3 -0.150 3.811 3.960 0.001 0.000 0.128 47 G C -0.322 174.396 174.900 -0.304 0.000 1.026 47 G CA -0.358 44.618 45.100 -0.207 0.000 0.693 47 G HN 0.199 nan 8.290 nan 0.000 0.499 48 Q N 0.208 119.696 119.800 -0.521 0.000 2.257 48 Q HA 0.572 4.913 4.340 0.001 0.000 0.262 48 Q C 0.523 176.257 176.000 -0.443 0.000 0.997 48 Q CA -0.715 54.663 55.803 -0.708 0.000 0.873 48 Q CB 1.461 29.142 28.738 -1.762 0.000 1.312 48 Q HN 0.734 nan 8.270 nan 0.000 0.450 49 R N 0.217 120.606 120.500 -0.185 0.000 2.357 49 R HA 0.618 4.959 4.340 0.001 0.000 0.296 49 R C -0.790 175.581 176.300 0.118 0.000 1.052 49 R CA -0.407 55.625 56.100 -0.113 0.000 0.988 49 R CB 0.609 30.744 30.300 -0.275 0.000 1.025 49 R HN 0.400 nan 8.270 nan 0.000 0.469 50 F N 2.766 122.649 119.950 -0.113 0.000 2.493 50 F HA 0.372 4.900 4.527 0.001 0.000 0.329 50 F C -1.301 174.335 175.800 -0.273 0.000 1.126 50 F CA -1.199 56.786 58.000 -0.026 0.000 0.937 50 F CB 1.350 40.445 39.000 0.158 0.000 1.146 50 F HN 0.449 nan 8.300 nan 0.000 0.442 51 Y N 3.721 123.726 120.300 -0.492 0.000 2.369 51 Y HA 0.364 4.915 4.550 0.001 0.000 0.337 51 Y C 0.396 176.226 175.900 -0.117 0.000 0.961 51 Y CA -0.571 57.298 58.100 -0.385 0.000 1.186 51 Y CB 1.328 39.612 38.460 -0.293 0.000 1.139 51 Y HN 0.410 nan 8.280 nan 0.000 0.494 52 S N 4.192 120.113 115.700 0.368 0.000 2.523 52 S HA 0.440 4.911 4.470 0.001 0.000 0.275 52 S C -0.536 174.298 174.600 0.390 0.000 1.281 52 S CA -0.441 58.039 58.200 0.467 0.000 1.050 52 S CB 0.213 63.703 63.200 0.483 0.000 0.937 52 S HN 0.375 nan 8.310 nan 0.000 0.492 53 F N 1.532 121.622 119.950 0.233 0.000 2.535 53 F HA 0.531 5.059 4.527 0.001 0.000 0.367 53 F C 1.674 177.579 175.800 0.176 0.000 1.096 53 F CA -1.002 57.124 58.000 0.211 0.000 1.088 53 F CB 0.687 39.807 39.000 0.200 0.000 1.387 53 F HN 0.320 nan 8.300 nan 0.000 0.494 54 R N -0.372 120.345 120.500 0.361 0.000 2.290 54 R HA 0.115 4.456 4.340 0.001 0.000 0.197 54 R C -0.325 176.159 176.300 0.307 0.000 0.913 54 R CA 0.431 56.678 56.100 0.245 0.000 1.040 54 R CB -0.437 29.949 30.300 0.142 0.000 0.992 54 R HN 0.483 nan 8.270 nan 0.000 0.500 55 H N -0.304 118.920 119.070 0.257 0.000 3.085 55 H HA 0.155 4.712 4.556 0.001 0.000 0.356 55 H C -0.260 175.108 175.328 0.067 0.000 1.178 55 H CA -0.220 55.919 56.048 0.150 0.000 1.214 55 H CB 1.807 31.676 29.762 0.178 0.000 1.881 55 H HN -0.216 nan 8.280 nan 0.000 0.538 56 E N 2.027 122.211 120.200 -0.025 0.000 2.204 56 E HA -0.152 4.198 4.350 0.001 0.000 0.194 56 E C 1.889 178.413 176.600 -0.125 0.000 0.989 56 E CA 1.047 57.416 56.400 -0.052 0.000 0.824 56 E CB 0.248 29.890 29.700 -0.097 0.000 0.756 56 E HN 0.592 nan 8.360 nan 0.000 0.477 57 Q N 0.051 119.831 119.800 -0.033 0.000 2.096 57 Q HA -0.234 4.106 4.340 0.001 0.000 0.204 57 Q C 1.532 177.158 176.000 -0.624 0.000 0.982 57 Q CA 1.490 57.031 55.803 -0.437 0.000 0.850 57 Q CB 0.020 28.408 28.738 -0.584 0.000 0.901 57 Q HN 0.487 nan 8.270 nan 0.000 0.422 58 H N -0.867 118.142 119.070 -0.103 0.000 2.470 58 H HA 0.100 4.656 4.556 0.001 0.000 0.289 58 H C 1.959 176.987 175.328 -0.499 0.000 1.033 58 H CA 0.955 56.971 56.048 -0.053 0.000 1.331 58 H CB -0.183 29.683 29.762 0.173 0.000 1.414 58 H HN 0.428 nan 8.280 nan 0.000 0.545 59 A N 1.094 123.452 122.820 -0.770 0.000 1.908 59 A HA -0.122 4.199 4.320 0.001 0.000 0.218 59 A C 2.793 180.035 177.584 -0.569 0.000 1.181 59 A CA 1.751 53.086 52.037 -1.170 0.000 0.627 59 A CB -1.106 17.531 19.000 -0.605 0.000 0.818 59 A HN 0.461 nan 8.150 nan 0.000 0.445 60 G N -2.243 106.324 108.800 -0.389 0.000 2.421 60 G HA2 -0.119 3.842 3.960 0.001 0.000 0.217 60 G HA3 -0.119 3.842 3.960 0.001 0.000 0.217 60 G C 1.458 176.250 174.900 -0.181 0.000 1.143 60 G CA 0.894 45.828 45.100 -0.275 0.000 0.784 60 G HN 0.628 nan 8.290 nan 0.000 0.541 61 Y N 0.993 121.232 120.300 -0.101 0.000 2.293 61 Y HA 0.040 4.590 4.550 0.001 0.000 0.291 61 Y C 3.118 179.067 175.900 0.081 0.000 1.137 61 Y CA 0.298 58.431 58.100 0.054 0.000 1.202 61 Y CB 0.111 38.565 38.460 -0.010 0.000 0.990 61 Y HN 0.284 nan 8.280 nan 0.000 0.537 62 A N 0.470 123.252 122.820 -0.063 0.000 1.841 62 A HA -0.175 4.146 4.320 0.001 0.000 0.214 62 A C 2.428 179.664 177.584 -0.580 0.000 1.195 62 A CA 1.722 53.520 52.037 -0.398 0.000 0.611 62 A CB -1.287 17.255 19.000 -0.764 0.000 0.835 62 A HN 0.396 nan 8.150 nan 0.000 0.443 63 A N 0.353 122.863 122.820 -0.516 0.000 1.917 63 A HA -0.191 4.129 4.320 0.001 0.000 0.219 63 A C 2.564 180.133 177.584 -0.025 0.000 1.182 63 A CA 2.877 54.816 52.037 -0.164 0.000 0.633 63 A CB -1.171 17.846 19.000 0.030 0.000 0.819 63 A HN 1.129 nan 8.150 nan 0.000 0.448 64 S N -0.603 115.133 115.700 0.060 0.000 2.368 64 S HA -0.155 4.315 4.470 0.001 0.000 0.225 64 S C 1.807 176.419 174.600 0.020 0.000 1.030 64 S CA 1.601 59.923 58.200 0.203 0.000 0.999 64 S CB -0.470 63.024 63.200 0.489 0.000 0.844 64 S HN 0.381 nan 8.310 nan 0.000 0.459 65 I N 2.131 122.604 120.570 -0.161 0.000 2.716 65 I HA 0.287 4.458 4.170 0.001 0.000 0.259 65 I C 2.485 178.438 176.117 -0.274 0.000 1.172 65 I CA 0.291 61.303 61.300 -0.479 0.000 1.478 65 I CB -0.810 36.592 38.000 -0.998 0.000 1.104 65 I HN 0.376 nan 8.210 nan 0.000 0.439 66 A N 0.027 122.746 122.820 -0.168 0.000 1.969 66 A HA -0.028 4.293 4.320 0.001 0.000 0.218 66 A C 2.392 179.974 177.584 -0.003 0.000 1.169 66 A CA 1.486 53.494 52.037 -0.048 0.000 0.635 66 A CB -1.455 17.586 19.000 0.069 0.000 0.810 66 A HN 0.447 nan 8.150 nan 0.000 0.445 67 G N -1.465 107.343 108.800 0.014 0.000 2.404 67 G HA2 -0.240 3.721 3.960 0.001 0.000 0.215 67 G HA3 -0.240 3.721 3.960 0.001 0.000 0.215 67 G C 1.526 176.500 174.900 0.122 0.000 1.174 67 G CA 1.187 46.340 45.100 0.088 0.000 0.780 67 G HN 0.552 nan 8.290 nan 0.000 0.537 68 Y N 1.444 121.606 120.300 -0.230 0.000 2.114 68 Y HA -0.147 4.403 4.550 0.001 0.000 0.282 68 Y C 2.524 178.390 175.900 -0.055 0.000 1.165 68 Y CA 1.569 59.510 58.100 -0.264 0.000 1.148 68 Y CB -0.324 37.500 38.460 -1.060 0.000 0.972 68 Y HN 0.199 nan 8.280 nan 0.000 0.504 69 I N -0.114 120.277 120.570 -0.299 0.000 2.252 69 I HA -0.235 3.936 4.170 0.001 0.000 0.245 69 I C 2.151 178.107 176.117 -0.268 0.000 1.102 69 I CA 1.824 62.909 61.300 -0.359 0.000 1.385 69 I CB -0.314 37.577 38.000 -0.181 0.000 1.064 69 I HN 0.284 nan 8.210 nan 0.000 0.414 70 E N 0.132 120.243 120.200 -0.148 0.000 2.276 70 E HA 0.079 4.430 4.350 0.001 0.000 0.193 70 E C 1.308 177.829 176.600 -0.132 0.000 0.983 70 E CA 0.584 56.919 56.400 -0.108 0.000 0.861 70 E CB 0.311 29.996 29.700 -0.026 0.000 0.817 70 E HN 0.517 nan 8.360 nan 0.000 0.485 71 G N 2.823 111.567 108.800 -0.092 0.000 2.198 71 G HA2 -0.313 3.647 3.960 0.001 0.000 0.257 71 G HA3 -0.313 3.647 3.960 0.001 0.000 0.257 71 G C -0.042 174.888 174.900 0.049 0.000 1.042 71 G CA 1.014 46.073 45.100 -0.069 0.000 0.791 71 G HN 0.313 nan 8.290 nan 0.000 0.502 72 K N -0.714 119.732 120.400 0.077 0.000 2.464 72 K HA 0.743 5.064 4.320 0.001 0.000 0.253 72 K C -3.076 173.594 176.600 0.117 0.000 0.933 72 K CA -2.467 53.876 56.287 0.093 0.000 0.801 72 K CB 3.109 35.649 32.500 0.066 0.000 1.271 72 K HN -0.037 nan 8.250 nan 0.000 0.430 73 P HA 0.023 nan 4.420 nan 0.000 0.267 73 P C 0.049 177.428 177.300 0.133 0.000 1.205 73 P CA 0.156 63.332 63.100 0.127 0.000 0.765 73 P CB 0.660 32.430 31.700 0.116 0.000 0.828 74 G N 2.417 111.302 108.800 0.142 0.000 2.398 74 G HA2 0.348 4.309 3.960 0.001 0.000 0.246 74 G HA3 0.348 4.309 3.960 0.001 0.000 0.246 74 G C -0.437 174.567 174.900 0.172 0.000 1.289 74 G CA -0.322 44.889 45.100 0.184 0.000 0.869 74 G HN 0.365 nan 8.290 nan 0.000 0.543 75 V N 2.423 122.455 119.914 0.196 0.000 2.347 75 V HA 0.312 4.433 4.120 0.001 0.000 0.280 75 V C 0.223 176.406 176.094 0.147 0.000 1.021 75 V CA -1.005 61.367 62.300 0.120 0.000 0.847 75 V CB 1.007 32.848 31.823 0.030 0.000 0.990 75 V HN 0.890 nan 8.190 nan 0.000 0.444 76 C N 7.195 126.564 119.300 0.115 0.000 2.355 76 C HA 0.825 5.286 4.460 0.001 0.000 0.332 76 C C -0.473 174.575 174.990 0.098 0.000 1.255 76 C CA -0.566 58.508 59.018 0.092 0.000 1.792 76 C CB 0.638 28.404 27.740 0.042 0.000 2.300 76 C HN 0.842 nan 8.230 nan 0.000 0.515 77 L N 6.733 128.028 121.223 0.119 0.000 2.349 77 L HA 0.769 5.110 4.340 0.001 0.000 0.278 77 L C 0.333 177.320 176.870 0.195 0.000 0.996 77 L CA 0.487 55.432 54.840 0.176 0.000 0.825 77 L CB 1.819 44.026 42.059 0.247 0.000 1.243 77 L HN 0.984 nan 8.230 nan 0.000 0.412 78 T N 1.826 116.492 114.554 0.187 0.000 2.858 78 T HA 0.796 5.147 4.350 0.001 0.000 0.285 78 T C 0.134 174.944 174.700 0.183 0.000 1.052 78 T CA -0.140 62.063 62.100 0.171 0.000 1.009 78 T CB 1.199 70.155 68.868 0.148 0.000 1.241 78 T HN 0.673 nan 8.240 nan 0.000 0.542 79 V N -0.314 119.697 119.914 0.162 0.000 3.513 79 V HA 0.726 4.847 4.120 0.001 0.000 0.297 79 V C 0.786 176.992 176.094 0.187 0.000 1.058 79 V CA -0.571 61.830 62.300 0.167 0.000 1.003 79 V CB 0.331 32.244 31.823 0.149 0.000 1.236 79 V HN 1.255 nan 8.190 nan 0.000 0.436 80 S N 0.212 116.013 115.700 0.169 0.000 2.641 80 S HA 0.457 4.928 4.470 0.001 0.000 0.251 80 S C 1.526 176.193 174.600 0.112 0.000 1.332 80 S CA 0.107 58.385 58.200 0.130 0.000 0.968 80 S CB -0.289 62.977 63.200 0.110 0.000 0.987 80 S HN 2.230 nan 8.310 nan 0.000 0.587 81 A N 2.079 124.943 122.820 0.073 0.000 2.459 81 A HA -0.288 4.032 4.320 0.001 0.000 0.278 81 A C 0.131 177.783 177.584 0.113 0.000 3.543 81 A CA 2.591 54.680 52.037 0.086 0.000 1.018 81 A CB -3.021 15.972 19.000 -0.011 0.000 0.454 81 A HN 0.791 nan 8.150 nan 0.000 0.404 82 P HA -0.084 nan 4.420 nan 0.000 0.216 82 P C 1.699 178.986 177.300 -0.022 0.000 1.150 82 P CA 2.206 65.300 63.100 -0.011 0.000 0.837 82 P CB -0.713 30.960 31.700 -0.045 0.000 0.786 83 G N -0.272 108.536 108.800 0.012 0.000 2.404 83 G HA2 -0.273 3.688 3.960 0.001 0.000 0.215 83 G HA3 -0.273 3.688 3.960 0.001 0.000 0.215 83 G C 1.426 176.340 174.900 0.023 0.000 1.174 83 G CA 0.525 45.625 45.100 0.001 0.000 0.780 83 G HN 0.199 nan 8.290 nan 0.000 0.537 84 F N 1.405 121.337 119.950 -0.030 0.000 2.063 84 F HA -0.135 4.393 4.527 0.001 0.000 0.298 84 F C 2.383 178.122 175.800 -0.101 0.000 1.109 84 F CA 1.550 59.522 58.000 -0.047 0.000 1.212 84 F CB -0.464 38.508 39.000 -0.047 0.000 0.973 84 F HN 0.068 nan 8.300 nan 0.000 0.480 85 L N 0.370 121.407 121.223 -0.310 0.000 2.013 85 L HA -0.329 4.012 4.340 0.001 0.000 0.212 85 L C 2.390 179.030 176.870 -0.384 0.000 1.073 85 L CA 1.760 56.345 54.840 -0.424 0.000 0.753 85 L CB -0.865 41.112 42.059 -0.136 0.000 0.890 85 L HN 0.259 nan 8.230 nan 0.000 0.432 86 N N 0.182 118.735 118.700 -0.244 0.000 2.069 86 N HA -0.153 4.588 4.740 0.001 0.000 0.191 86 N C 1.751 177.104 175.510 -0.262 0.000 1.031 86 N CA 1.634 54.575 53.050 -0.181 0.000 0.852 86 N CB -0.726 37.653 38.487 -0.179 0.000 1.018 86 N HN 0.386 nan 8.380 nan 0.000 0.423 87 G N 0.288 108.918 108.800 -0.282 0.000 2.422 87 G HA2 -0.151 3.810 3.960 0.001 0.000 0.218 87 G HA3 -0.151 3.810 3.960 0.001 0.000 0.218 87 G C 1.571 176.264 174.900 -0.345 0.000 1.140 87 G CA 0.413 45.349 45.100 -0.272 0.000 0.775 87 G HN 0.270 nan 8.290 nan 0.000 0.545 88 V N 1.700 121.292 119.914 -0.537 0.000 3.041 88 V HA -0.077 4.044 4.120 0.001 0.000 0.260 88 V C 3.193 179.036 176.094 -0.420 0.000 1.105 88 V CA 2.394 64.370 62.300 -0.541 0.000 1.125 88 V CB -0.420 30.841 31.823 -0.936 0.000 0.730 88 V HN 0.627 nan 8.190 nan 0.000 0.479 89 T N -2.671 111.646 114.554 -0.395 0.000 2.833 89 T HA -0.154 4.197 4.350 0.001 0.000 0.269 89 T C 1.906 176.495 174.700 -0.186 0.000 1.054 89 T CA 1.829 63.759 62.100 -0.284 0.000 1.135 89 T CB -0.431 68.291 68.868 -0.243 0.000 0.869 89 T HN 0.487 nan 8.240 nan 0.000 0.466 90 S N 1.594 117.096 115.700 -0.330 0.000 2.377 90 S HA 0.132 4.602 4.470 0.001 0.000 0.223 90 S C 1.829 176.417 174.600 -0.019 0.000 1.030 90 S CA 0.655 58.656 58.200 -0.331 0.000 0.970 90 S CB -0.599 62.242 63.200 -0.598 0.000 0.830 90 S HN 0.318 nan 8.310 nan 0.000 0.473 91 L N 2.364 123.547 121.223 -0.068 0.000 2.013 91 L HA -0.131 4.210 4.340 0.001 0.000 0.212 91 L C 2.481 179.364 176.870 0.022 0.000 1.073 91 L CA 1.892 56.734 54.840 0.004 0.000 0.753 91 L CB -1.025 41.033 42.059 -0.001 0.000 0.890 91 L HN 0.280 nan 8.230 nan 0.000 0.432 92 A N -1.121 121.711 122.820 0.020 0.000 1.903 92 A HA -0.386 3.935 4.320 0.001 0.000 0.219 92 A C 2.278 179.832 177.584 -0.050 0.000 1.191 92 A CA 2.253 54.347 52.037 0.094 0.000 0.638 92 A CB -1.250 17.844 19.000 0.157 0.000 0.823 92 A HN 0.787 nan 8.150 nan 0.000 0.451 93 H N -0.276 118.782 119.070 -0.019 0.000 2.353 93 H HA 0.046 4.603 4.556 0.001 0.000 0.300 93 H C 2.114 177.310 175.328 -0.220 0.000 1.090 93 H CA 2.123 58.108 56.048 -0.105 0.000 1.327 93 H CB -0.329 29.599 29.762 0.277 0.000 1.383 93 H HN 0.391 nan 8.280 nan 0.000 0.508 94 A N -0.283 122.440 122.820 -0.162 0.000 1.883 94 A HA -0.194 4.127 4.320 0.001 0.000 0.217 94 A C 2.507 179.887 177.584 -0.340 0.000 1.186 94 A CA 2.199 54.123 52.037 -0.188 0.000 0.624 94 A CB -1.163 17.884 19.000 0.078 0.000 0.822 94 A HN 0.604 nan 8.150 nan 0.000 0.444 95 T N -0.137 114.266 114.554 -0.251 0.000 2.788 95 T HA -0.118 4.232 4.350 0.001 0.000 0.268 95 T C 1.918 176.386 174.700 -0.387 0.000 1.044 95 T CA 1.912 63.866 62.100 -0.243 0.000 1.139 95 T CB -0.583 68.204 68.868 -0.136 0.000 0.867 95 T HN 0.559 nan 8.240 nan 0.000 0.454 96 T N 2.119 116.321 114.554 -0.586 0.000 2.867 96 T HA -0.025 4.326 4.350 0.001 0.000 0.268 96 T C 1.748 176.039 174.700 -0.682 0.000 1.057 96 T CA 0.759 62.419 62.100 -0.733 0.000 1.136 96 T CB -0.129 67.909 68.868 -1.384 0.000 0.874 96 T HN 0.373 nan 8.240 nan 0.000 0.466 97 N N -0.164 118.022 118.700 -0.857 0.000 2.254 97 N HA 0.088 4.828 4.740 0.001 0.000 0.190 97 N C 0.002 174.929 175.510 -0.972 0.000 1.107 97 N CA 0.226 52.641 53.050 -1.059 0.000 0.869 97 N CB 0.246 37.670 38.487 -1.772 0.000 0.983 97 N HN 0.287 nan 8.380 nan 0.000 0.487 98 C N 0.834 119.748 119.300 -0.642 0.000 4.614 98 C HA -0.154 4.306 4.460 0.001 0.000 0.300 98 C C -0.054 174.816 174.990 -0.200 0.000 1.301 98 C CA -0.558 58.244 59.018 -0.358 0.000 2.073 98 C CB -3.288 24.286 27.740 -0.278 0.000 1.219 98 C HN 0.273 nan 8.230 nan 0.000 0.772 99 F N 1.984 121.795 119.950 -0.233 0.000 2.427 99 F HA 0.457 4.985 4.527 0.001 0.000 0.346 99 F C -1.549 174.203 175.800 -0.079 0.000 1.120 99 F CA -2.559 55.346 58.000 -0.157 0.000 1.033 99 F CB 1.610 40.559 39.000 -0.085 0.000 1.126 99 F HN -0.017 nan 8.300 nan 0.000 0.462 100 P HA 0.075 nan 4.420 nan 0.000 0.271 100 P C -0.786 176.601 177.300 0.145 0.000 1.220 100 P CA 0.000 63.182 63.100 0.136 0.000 0.768 100 P CB 1.349 33.151 31.700 0.170 0.000 0.848 101 M N 4.173 123.847 119.600 0.124 0.000 2.294 101 M HA 0.363 4.843 4.480 0.001 0.000 0.280 101 M C -1.896 174.475 176.300 0.118 0.000 1.085 101 M CA -0.635 54.739 55.300 0.123 0.000 0.969 101 M CB 1.681 34.357 32.600 0.126 0.000 1.770 101 M HN 0.117 nan 8.290 nan 0.000 0.485 102 I N 5.253 125.894 120.570 0.118 0.000 2.321 102 I HA 0.306 4.477 4.170 0.001 0.000 0.291 102 I C -0.831 175.365 176.117 0.131 0.000 0.998 102 I CA -0.902 60.470 61.300 0.121 0.000 1.227 102 I CB 1.585 39.644 38.000 0.098 0.000 1.368 102 I HN 0.528 nan 8.210 nan 0.000 0.466 103 L N 8.752 130.084 121.223 0.182 0.000 2.257 103 L HA 0.492 4.833 4.340 0.001 0.000 0.290 103 L C -0.933 176.094 176.870 0.261 0.000 1.044 103 L CA 0.004 54.985 54.840 0.235 0.000 0.810 103 L CB 0.613 42.852 42.059 0.300 0.000 1.193 103 L HN 0.435 nan 8.230 nan 0.000 0.425 104 L N 5.002 126.338 121.223 0.188 0.000 2.282 104 L HA 0.637 4.978 4.340 0.001 0.000 0.288 104 L C -0.078 176.936 176.870 0.239 0.000 1.033 104 L CA -0.210 54.714 54.840 0.140 0.000 0.807 104 L CB 1.537 43.645 42.059 0.082 0.000 1.209 104 L HN 0.661 nan 8.230 nan 0.000 0.423 105 S N 0.867 116.730 115.700 0.270 0.000 2.547 105 S HA 0.575 5.045 4.470 0.001 0.000 0.281 105 S C 0.055 174.801 174.600 0.243 0.000 1.118 105 S CA -0.738 57.659 58.200 0.329 0.000 0.947 105 S CB 1.976 65.501 63.200 0.541 0.000 1.053 105 S HN 0.764 nan 8.310 nan 0.000 0.482 106 G N 1.683 110.631 108.800 0.247 0.000 2.544 106 G HA2 0.491 4.452 3.960 0.001 0.000 0.242 106 G HA3 0.491 4.452 3.960 0.001 0.000 0.242 106 G C -0.045 174.958 174.900 0.171 0.000 1.247 106 G CA -0.120 45.131 45.100 0.252 0.000 0.840 106 G HN 0.890 nan 8.290 nan 0.000 0.578 107 S N -0.102 115.674 115.700 0.127 0.000 2.685 107 S HA 0.784 5.255 4.470 0.001 0.000 0.282 107 S C 0.081 174.729 174.600 0.081 0.000 1.159 107 S CA -0.609 57.635 58.200 0.073 0.000 0.833 107 S CB 1.721 64.928 63.200 0.013 0.000 1.151 107 S HN 0.618 nan 8.310 nan 0.000 0.485 108 S N 0.201 115.941 115.700 0.067 0.000 2.414 108 S HA 0.413 4.883 4.470 0.001 0.000 0.267 108 S C -0.159 174.468 174.600 0.045 0.000 1.165 108 S CA -0.724 57.528 58.200 0.086 0.000 1.028 108 S CB -0.170 63.097 63.200 0.111 0.000 1.154 108 S HN 0.856 nan 8.310 nan 0.000 0.472 109 E N 0.541 120.768 120.200 0.044 0.000 2.194 109 E HA 0.188 4.539 4.350 0.001 0.000 0.284 109 E C 0.840 177.446 176.600 0.011 0.000 1.035 109 E CA -0.304 56.109 56.400 0.022 0.000 0.836 109 E CB 0.606 30.322 29.700 0.027 0.000 1.070 109 E HN 0.430 nan 8.360 nan 0.000 0.401 110 R N 3.680 124.178 120.500 -0.003 0.000 2.103 110 R HA -0.240 4.100 4.340 0.001 0.000 0.242 110 R C 1.205 177.504 176.300 -0.002 0.000 1.142 110 R CA 2.317 58.412 56.100 -0.007 0.000 0.960 110 R CB 0.000 30.291 30.300 -0.016 0.000 0.858 110 R HN 0.589 nan 8.270 nan 0.000 0.439 111 E N -0.051 120.149 120.200 -0.000 0.000 2.058 111 E HA -0.158 4.192 4.350 0.001 0.000 0.194 111 E C 1.910 178.513 176.600 0.006 0.000 0.997 111 E CA 1.929 58.331 56.400 0.002 0.000 0.801 111 E CB -0.179 29.523 29.700 0.003 0.000 0.746 111 E HN 0.471 nan 8.360 nan 0.000 0.450 112 I N -0.384 120.192 120.570 0.011 0.000 2.400 112 I HA -0.157 4.014 4.170 0.001 0.000 0.248 112 I C 2.033 178.158 176.117 0.012 0.000 1.109 112 I CA 0.375 61.684 61.300 0.015 0.000 1.425 112 I CB -0.181 37.834 38.000 0.025 0.000 1.094 112 I HN -0.030 nan 8.210 nan 0.000 0.425 113 V N 1.153 121.074 119.914 0.011 0.000 2.287 113 V HA -0.302 3.818 4.120 0.001 0.000 0.248 113 V C 2.038 178.132 176.094 0.001 0.000 1.053 113 V CA 2.120 64.423 62.300 0.005 0.000 1.027 113 V CB -0.738 31.085 31.823 0.000 0.000 0.646 113 V HN 0.374 nan 8.190 nan 0.000 0.447 114 D N 0.021 120.421 120.400 -0.000 0.000 2.178 114 D HA -0.098 4.542 4.640 0.001 0.000 0.201 114 D C 1.809 178.110 176.300 0.000 0.000 0.980 114 D CA 1.134 55.133 54.000 -0.001 0.000 0.842 114 D CB -0.182 40.617 40.800 -0.002 0.000 0.948 114 D HN 0.357 nan 8.370 nan 0.000 0.472 115 L N -0.069 121.155 121.223 0.002 0.000 2.592 115 L HA 0.091 4.432 4.340 0.001 0.000 0.227 115 L C 0.058 176.930 176.870 0.004 0.000 1.127 115 L CA 0.087 54.929 54.840 0.003 0.000 0.884 115 L CB -0.173 41.889 42.059 0.004 0.000 1.065 115 L HN -0.043 nan 8.230 nan 0.000 0.457 116 Q N 0.187 119.989 119.800 0.004 0.000 2.451 116 Q HA -0.294 4.047 4.340 0.001 0.000 0.305 116 Q C 0.820 176.823 176.000 0.006 0.000 1.345 116 Q CA 0.400 56.205 55.803 0.003 0.000 0.854 116 Q CB -1.174 27.564 28.738 0.002 0.000 1.162 116 Q HN 0.606 nan 8.270 nan 0.000 0.440 117 Q N -0.751 119.054 119.800 0.009 0.000 2.398 117 Q HA 0.135 4.476 4.340 0.001 0.000 0.204 117 Q C 1.083 177.091 176.000 0.014 0.000 0.932 117 Q CA 0.679 56.489 55.803 0.011 0.000 0.916 117 Q CB 0.774 29.520 28.738 0.014 0.000 1.024 117 Q HN 0.646 nan 8.270 nan 0.000 0.504 118 G N 2.252 111.061 108.800 0.015 0.000 2.455 118 G HA2 -0.150 3.811 3.960 0.001 0.000 0.169 118 G HA3 -0.150 3.811 3.960 0.001 0.000 0.169 118 G C -0.746 174.172 174.900 0.030 0.000 1.074 118 G CA -0.282 44.828 45.100 0.016 0.000 0.796 118 G HN 0.179 nan 8.290 nan 0.000 0.489 119 D N -0.674 119.747 120.400 0.035 0.000 2.360 119 D HA 0.318 4.958 4.640 0.001 0.000 0.242 119 D C 0.789 177.142 176.300 0.088 0.000 1.184 119 D CA -0.279 53.762 54.000 0.068 0.000 0.930 119 D CB 0.321 41.158 40.800 0.063 0.000 1.161 119 D HN 0.281 nan 8.370 nan 0.000 0.447 120 Y N 1.870 122.180 120.300 0.017 0.000 2.802 120 Y HA -0.049 4.501 4.550 0.001 0.000 0.333 120 Y C 0.578 176.493 175.900 0.024 0.000 1.244 120 Y CA 0.498 58.611 58.100 0.022 0.000 1.558 120 Y CB -0.195 38.280 38.460 0.025 0.000 1.233 120 Y HN 0.514 nan 8.280 nan 0.000 0.547 121 E N 3.287 123.192 120.200 -0.491 0.000 2.197 121 E HA -0.367 3.984 4.350 0.001 0.000 0.184 121 E C -0.477 176.059 176.600 -0.107 0.000 1.439 121 E CA 0.848 57.045 56.400 -0.338 0.000 0.688 121 E CB -0.774 28.671 29.700 -0.426 0.000 1.090 121 E HN 0.714 nan 8.360 nan 0.000 0.341 122 E N 1.407 121.566 120.200 -0.068 0.000 2.223 122 E HA 0.380 4.731 4.350 0.001 0.000 0.282 122 E C -0.239 176.346 176.600 -0.025 0.000 1.046 122 E CA 0.054 56.440 56.400 -0.025 0.000 0.857 122 E CB 0.671 30.364 29.700 -0.012 0.000 1.055 122 E HN 0.320 nan 8.360 nan 0.000 0.409 123 M N 4.167 123.749 119.600 -0.029 0.000 2.426 123 M HA 0.125 4.606 4.480 0.001 0.000 0.289 123 M C -1.917 174.343 176.300 -0.066 0.000 1.168 123 M CA -0.764 54.514 55.300 -0.038 0.000 0.933 123 M CB 1.957 34.539 32.600 -0.031 0.000 1.750 123 M HN 0.328 nan 8.290 nan 0.000 0.494 124 D N 3.265 123.633 120.400 -0.053 0.000 2.470 124 D HA 0.159 4.799 4.640 0.001 0.000 0.226 124 D C 0.546 176.773 176.300 -0.121 0.000 1.196 124 D CA 0.458 54.421 54.000 -0.062 0.000 0.979 124 D CB 0.691 41.474 40.800 -0.028 0.000 1.059 124 D HN 0.670 nan 8.370 nan 0.000 0.515 125 Q N 2.281 121.927 119.800 -0.257 0.000 2.172 125 Q HA -0.105 4.236 4.340 0.001 0.000 0.200 125 Q C 1.954 177.714 176.000 -0.401 0.000 0.964 125 Q CA 0.749 56.138 55.803 -0.689 0.000 0.855 125 Q CB 0.189 28.233 28.738 -1.157 0.000 0.918 125 Q HN 0.555 nan 8.270 nan 0.000 0.444 126 M N 1.016 120.609 119.600 -0.011 0.000 2.080 126 M HA -0.235 4.246 4.480 0.001 0.000 0.260 126 M C 2.015 178.360 176.300 0.074 0.000 1.068 126 M CA 1.535 56.938 55.300 0.171 0.000 1.109 126 M CB -0.177 32.486 32.600 0.106 0.000 1.342 126 M HN 0.246 nan 8.290 nan 0.000 0.405 127 N N -0.318 118.391 118.700 0.016 0.000 2.216 127 N HA -0.116 4.625 4.740 0.001 0.000 0.183 127 N C 1.436 176.957 175.510 0.019 0.000 1.017 127 N CA 1.356 54.413 53.050 0.011 0.000 0.861 127 N CB 0.078 38.566 38.487 0.001 0.000 0.986 127 N HN 0.258 nan 8.380 nan 0.000 0.428 128 V N 1.607 121.541 119.914 0.034 0.000 2.515 128 V HA -0.121 4.000 4.120 0.001 0.000 0.250 128 V C 2.519 178.720 176.094 0.179 0.000 1.058 128 V CA 1.619 63.986 62.300 0.112 0.000 1.064 128 V CB -0.770 31.169 31.823 0.192 0.000 0.675 128 V HN 0.402 nan 8.190 nan 0.000 0.461 129 A N -0.222 122.706 122.820 0.180 0.000 2.066 129 A HA -0.140 4.180 4.320 0.001 0.000 0.218 129 A C 2.341 179.966 177.584 0.069 0.000 1.157 129 A CA 1.027 53.180 52.037 0.193 0.000 0.670 129 A CB -0.407 18.649 19.000 0.095 0.000 0.804 129 A HN 0.495 nan 8.150 nan 0.000 0.453 130 R N -0.229 120.265 120.500 -0.009 0.000 2.091 130 R HA -0.124 4.216 4.340 0.001 0.000 0.238 130 R C -0.772 175.445 176.300 -0.137 0.000 1.136 130 R CA 1.717 57.782 56.100 -0.059 0.000 0.959 130 R CB -1.544 28.724 30.300 -0.053 0.000 0.856 130 R HN 0.422 nan 8.270 nan 0.000 0.437 131 P HA -0.084 nan 4.420 nan 0.000 0.230 131 P C 0.233 177.345 177.300 -0.314 0.000 1.158 131 P CA 1.233 64.115 63.100 -0.363 0.000 0.769 131 P CB 0.090 31.465 31.700 -0.540 0.000 0.807 132 H N -2.215 116.867 119.070 0.020 0.000 2.672 132 H HA 0.270 4.827 4.556 0.001 0.000 0.277 132 H C 0.732 176.058 175.328 -0.004 0.000 1.074 132 H CA -0.216 55.844 56.048 0.020 0.000 1.173 132 H CB -0.075 29.691 29.762 0.008 0.000 1.558 132 H HN 0.249 nan 8.280 nan 0.000 0.539 133 C N -1.349 117.990 119.300 0.065 0.000 3.291 133 C HA 0.439 4.900 4.460 0.001 0.000 0.316 133 C C 1.600 176.578 174.990 -0.020 0.000 1.391 133 C CA -1.052 57.985 59.018 0.031 0.000 1.394 133 C CB 2.689 30.469 27.740 0.067 0.000 1.744 133 C HN 0.067 nan 8.230 nan 0.000 0.461 134 K N 0.756 121.138 120.400 -0.029 0.000 2.025 134 K HA 0.260 4.581 4.320 0.001 0.000 0.207 134 K C 0.781 177.328 176.600 -0.088 0.000 1.049 134 K CA 1.974 58.236 56.287 -0.043 0.000 0.933 134 K CB -0.058 32.432 32.500 -0.018 0.000 0.714 134 K HN 0.889 nan 8.250 nan 0.000 0.438 135 A N 0.415 123.139 122.820 -0.160 0.000 2.515 135 A HA 0.448 4.768 4.320 0.001 0.000 0.298 135 A C -1.239 176.049 177.584 -0.494 0.000 1.059 135 A CA -0.600 51.193 52.037 -0.406 0.000 0.698 135 A CB 2.034 20.663 19.000 -0.620 0.000 1.289 135 A HN -0.026 nan 8.150 nan 0.000 0.404 136 S N 1.659 117.051 115.700 -0.514 0.000 2.640 136 S HA 0.763 5.234 4.470 0.001 0.000 0.320 136 S C -0.958 173.428 174.600 -0.357 0.000 1.097 136 S CA -0.402 57.646 58.200 -0.253 0.000 1.092 136 S CB -0.307 62.912 63.200 0.031 0.000 0.988 136 S HN 0.440 nan 8.310 nan 0.000 0.470 137 F N 2.738 122.685 119.950 -0.004 0.000 2.525 137 F HA 0.691 5.219 4.527 0.001 0.000 0.346 137 F C 0.708 176.432 175.800 -0.127 0.000 1.072 137 F CA -1.293 56.674 58.000 -0.056 0.000 1.033 137 F CB 1.272 40.233 39.000 -0.065 0.000 1.324 137 F HN 0.387 nan 8.300 nan 0.000 0.491 138 R N 1.246 121.819 120.500 0.121 0.000 2.510 138 R HA 0.476 4.817 4.340 0.001 0.000 0.287 138 R C -2.025 174.254 176.300 -0.036 0.000 1.084 138 R CA -0.498 55.591 56.100 -0.019 0.000 0.934 138 R CB 1.245 31.531 30.300 -0.023 0.000 1.201 138 R HN 0.701 nan 8.270 nan 0.000 0.431 139 I N 5.010 125.526 120.570 -0.090 0.000 2.322 139 I HA 0.105 4.276 4.170 0.001 0.000 0.292 139 I C 1.042 177.079 176.117 -0.134 0.000 1.060 139 I CA -0.296 60.939 61.300 -0.109 0.000 1.309 139 I CB 1.152 39.076 38.000 -0.128 0.000 1.415 139 I HN 0.613 nan 8.210 nan 0.000 0.492 140 N N 2.894 121.532 118.700 -0.103 0.000 2.368 140 N HA -0.023 4.718 4.740 0.001 0.000 0.176 140 N C 0.583 176.024 175.510 -0.115 0.000 1.021 140 N CA 0.490 53.477 53.050 -0.106 0.000 0.888 140 N CB 0.518 38.964 38.487 -0.069 0.000 0.995 140 N HN 0.538 nan 8.380 nan 0.000 0.437 141 S N -0.095 115.546 115.700 -0.099 0.000 2.542 141 S HA 0.342 4.813 4.470 0.001 0.000 0.293 141 S C 0.965 175.515 174.600 -0.083 0.000 1.089 141 S CA -0.735 57.414 58.200 -0.084 0.000 0.961 141 S CB 1.616 64.783 63.200 -0.055 0.000 1.062 141 S HN 0.151 nan 8.310 nan 0.000 0.483 142 I N 4.255 124.780 120.570 -0.075 0.000 2.194 142 I HA -0.245 3.926 4.170 0.001 0.000 0.246 142 I C 2.309 178.410 176.117 -0.027 0.000 1.093 142 I CA 2.221 63.488 61.300 -0.055 0.000 1.355 142 I CB -0.176 37.805 38.000 -0.032 0.000 1.046 142 I HN 0.903 nan 8.210 nan 0.000 0.413 143 K N -0.409 119.980 120.400 -0.019 0.000 2.280 143 K HA -0.165 4.156 4.320 0.001 0.000 0.202 143 K C 1.031 177.633 176.600 0.003 0.000 1.047 143 K CA 1.688 57.974 56.287 -0.002 0.000 0.942 143 K CB -0.293 32.205 32.500 -0.004 0.000 0.739 143 K HN 0.362 nan 8.250 nan 0.000 0.457 144 D N 0.675 121.064 120.400 -0.017 0.000 2.349 144 D HA 0.125 4.765 4.640 0.001 0.000 0.214 144 D C 1.601 177.886 176.300 -0.025 0.000 1.063 144 D CA 0.121 54.110 54.000 -0.019 0.000 0.847 144 D CB 0.155 40.930 40.800 -0.042 0.000 0.933 144 D HN 0.252 nan 8.370 nan 0.000 0.513 145 I N 1.734 122.289 120.570 -0.025 0.000 2.127 145 I HA -0.217 3.954 4.170 0.001 0.000 0.241 145 I C -0.587 175.515 176.117 -0.025 0.000 1.075 145 I CA 1.407 62.687 61.300 -0.032 0.000 1.334 145 I CB -1.234 36.754 38.000 -0.020 0.000 1.040 145 I HN -0.016 nan 8.210 nan 0.000 0.405 146 P HA -0.188 nan 4.420 nan 0.000 0.215 146 P C 1.850 179.139 177.300 -0.018 0.000 1.157 146 P CA 1.496 64.575 63.100 -0.035 0.000 0.868 146 P CB -0.011 31.742 31.700 0.088 0.000 0.788 147 I N -0.668 120.000 120.570 0.162 0.000 2.252 147 I HA -0.108 4.063 4.170 0.001 0.000 0.245 147 I C 2.414 178.514 176.117 -0.028 0.000 1.102 147 I CA 1.950 63.361 61.300 0.185 0.000 1.385 147 I CB -1.947 36.125 38.000 0.120 0.000 1.064 147 I HN 0.015 nan 8.210 nan 0.000 0.414 148 G N 1.525 110.271 108.800 -0.091 0.000 2.476 148 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 148 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 148 G C 1.584 176.384 174.900 -0.166 0.000 1.164 148 G CA 0.496 45.487 45.100 -0.183 0.000 0.768 148 G HN 0.206 nan 8.290 nan 0.000 0.560 149 I N 1.829 122.334 120.570 -0.109 0.000 2.252 149 I HA -0.045 4.126 4.170 0.001 0.000 0.245 149 I C 3.275 179.336 176.117 -0.094 0.000 1.102 149 I CA 0.902 62.151 61.300 -0.086 0.000 1.385 149 I CB -1.420 36.532 38.000 -0.079 0.000 1.064 149 I HN 0.259 nan 8.210 nan 0.000 0.414 150 A N 1.126 123.862 122.820 -0.139 0.000 1.917 150 A HA -0.231 4.090 4.320 0.001 0.000 0.219 150 A C 2.474 180.038 177.584 -0.032 0.000 1.182 150 A CA 1.525 53.503 52.037 -0.097 0.000 0.633 150 A CB -0.573 18.399 19.000 -0.047 0.000 0.819 150 A HN 0.331 nan 8.150 nan 0.000 0.448 151 R N -0.713 119.727 120.500 -0.100 0.000 2.073 151 R HA -0.109 4.232 4.340 0.001 0.000 0.234 151 R C 2.529 178.839 176.300 0.017 0.000 1.134 151 R CA 1.305 57.313 56.100 -0.154 0.000 0.952 151 R CB -0.638 29.309 30.300 -0.588 0.000 0.850 151 R HN 0.534 nan 8.270 nan 0.000 0.433 152 A N 0.843 123.683 122.820 0.034 0.000 1.902 152 A HA -0.118 4.202 4.320 0.001 0.000 0.217 152 A C 2.432 180.105 177.584 0.148 0.000 1.181 152 A CA 1.510 53.676 52.037 0.214 0.000 0.623 152 A CB -0.547 18.547 19.000 0.157 0.000 0.818 152 A HN 0.116 nan 8.150 nan 0.000 0.443 153 V N -0.180 119.782 119.914 0.080 0.000 2.358 153 V HA -0.228 3.893 4.120 0.001 0.000 0.246 153 V C 2.640 178.785 176.094 0.085 0.000 1.047 153 V CA 2.126 64.470 62.300 0.073 0.000 1.035 153 V CB -0.786 31.058 31.823 0.036 0.000 0.658 153 V HN 0.504 nan 8.190 nan 0.000 0.452 154 R N -0.221 120.327 120.500 0.081 0.000 2.081 154 R HA -0.128 4.213 4.340 0.001 0.000 0.235 154 R C 2.405 178.768 176.300 0.106 0.000 1.131 154 R CA 1.923 58.075 56.100 0.087 0.000 0.960 154 R CB -0.675 29.673 30.300 0.080 0.000 0.856 154 R HN 0.513 nan 8.270 nan 0.000 0.436 155 T N 0.823 115.462 114.554 0.141 0.000 2.746 155 T HA -0.114 4.237 4.350 0.001 0.000 0.267 155 T C 1.921 176.687 174.700 0.109 0.000 1.039 155 T CA 1.350 63.539 62.100 0.148 0.000 1.142 155 T CB -0.180 68.828 68.868 0.233 0.000 0.866 155 T HN 0.355 nan 8.240 nan 0.000 0.444 156 A N 1.452 124.342 122.820 0.115 0.000 1.873 156 A HA -0.027 4.294 4.320 0.001 0.000 0.215 156 A C 2.644 180.286 177.584 0.096 0.000 1.186 156 A CA 1.839 53.935 52.037 0.098 0.000 0.616 156 A CB -0.846 18.220 19.000 0.110 0.000 0.823 156 A HN 0.480 nan 8.150 nan 0.000 0.442 157 V N -1.636 118.343 119.914 0.108 0.000 2.725 157 V HA 0.077 4.198 4.120 0.001 0.000 0.247 157 V C 1.361 177.524 176.094 0.116 0.000 1.058 157 V CA 0.846 63.223 62.300 0.129 0.000 1.080 157 V CB -1.338 30.559 31.823 0.124 0.000 0.713 157 V HN 0.584 nan 8.190 nan 0.000 0.465 158 S N 0.357 116.111 115.700 0.091 0.000 2.614 158 S HA 0.618 5.088 4.470 0.001 0.000 0.265 158 S C 0.946 175.584 174.600 0.063 0.000 1.303 158 S CA 0.286 58.532 58.200 0.077 0.000 1.000 158 S CB 0.619 63.861 63.200 0.070 0.000 0.935 158 S HN 1.942 nan 8.310 nan 0.000 0.551 159 G N 1.663 110.496 108.800 0.054 0.000 2.574 159 G HA2 -0.339 3.621 3.960 0.001 0.000 0.282 159 G HA3 -0.339 3.621 3.960 0.001 0.000 0.282 159 G C -0.084 174.835 174.900 0.032 0.000 1.257 159 G CA 0.293 45.416 45.100 0.038 0.000 0.956 159 G HN 1.189 nan 8.290 nan 0.000 0.560 160 R N 1.623 122.127 120.500 0.007 0.000 2.404 160 R HA 0.374 4.714 4.340 0.001 0.000 0.315 160 R C -2.120 174.161 176.300 -0.031 0.000 1.032 160 R CA -0.652 55.435 56.100 -0.021 0.000 0.992 160 R CB 0.237 30.512 30.300 -0.042 0.000 0.959 160 R HN 0.313 nan 8.270 nan 0.000 0.428 161 P HA 0.307 nan 4.420 nan 0.000 0.272 161 P C -0.554 176.705 177.300 -0.068 0.000 1.240 161 P CA -0.248 62.825 63.100 -0.046 0.000 0.791 161 P CB 1.304 32.937 31.700 -0.111 0.000 0.978 162 G N -0.880 107.908 108.800 -0.020 0.000 2.342 162 G HA2 0.503 4.464 3.960 0.001 0.000 0.297 162 G HA3 0.503 4.464 3.960 0.001 0.000 0.297 162 G C -0.969 173.942 174.900 0.018 0.000 1.313 162 G CA -0.289 44.791 45.100 -0.033 0.000 0.830 162 G HN 0.582 nan 8.290 nan 0.000 0.506 163 G N -1.243 107.562 108.800 0.008 0.000 2.432 163 G HA2 0.575 4.536 3.960 0.001 0.000 0.257 163 G HA3 0.575 4.536 3.960 0.001 0.000 0.257 163 G C -0.515 174.423 174.900 0.063 0.000 1.238 163 G CA -0.035 45.096 45.100 0.051 0.000 0.838 163 G HN 1.083 nan 8.290 nan 0.000 0.547 164 V N 2.191 122.165 119.914 0.099 0.000 2.735 164 V HA 0.365 4.485 4.120 0.001 0.000 0.310 164 V C -1.099 175.102 176.094 0.180 0.000 1.061 164 V CA -0.945 61.417 62.300 0.102 0.000 0.913 164 V CB 1.768 33.674 31.823 0.138 0.000 1.005 164 V HN 0.711 nan 8.190 nan 0.000 0.428 165 Y N 4.145 124.468 120.300 0.038 0.000 2.331 165 Y HA 0.717 5.268 4.550 0.001 0.000 0.338 165 Y C -0.617 175.349 175.900 0.111 0.000 0.992 165 Y CA -1.029 57.132 58.100 0.101 0.000 1.121 165 Y CB 1.752 40.300 38.460 0.147 0.000 1.184 165 Y HN 0.371 nan 8.280 nan 0.000 0.469 166 V N 6.997 126.605 119.914 -0.510 0.000 2.378 166 V HA 0.190 4.311 4.120 0.001 0.000 0.288 166 V C -0.328 175.274 176.094 -0.820 0.000 1.016 166 V CA -1.026 60.998 62.300 -0.460 0.000 0.840 166 V CB 1.311 33.066 31.823 -0.114 0.000 0.994 166 V HN 0.787 nan 8.190 nan 0.000 0.431 167 D N 4.853 124.777 120.400 -0.793 0.000 2.264 167 D HA 0.359 5.000 4.640 0.001 0.000 0.250 167 D C -0.791 175.381 176.300 -0.215 0.000 1.113 167 D CA -0.256 53.465 54.000 -0.464 0.000 0.871 167 D CB 1.472 42.151 40.800 -0.202 0.000 1.167 167 D HN 0.425 nan 8.370 nan 0.000 0.447 168 L N 6.203 127.355 121.223 -0.119 0.000 2.408 168 L HA 0.283 4.624 4.340 0.001 0.000 0.257 168 L C -2.161 174.595 176.870 -0.190 0.000 1.053 168 L CA -1.836 52.895 54.840 -0.181 0.000 0.922 168 L CB 1.697 43.714 42.059 -0.071 0.000 1.261 168 L HN 0.194 nan 8.230 nan 0.000 0.458 169 P HA -0.078 nan 4.420 nan 0.000 0.264 169 P C 0.789 177.968 177.300 -0.202 0.000 1.179 169 P CA 0.192 63.205 63.100 -0.146 0.000 0.763 169 P CB 1.136 32.752 31.700 -0.140 0.000 0.806 170 A N 4.606 127.420 122.820 -0.010 0.000 1.997 170 A HA -0.245 4.075 4.320 0.001 0.000 0.221 170 A C 1.875 179.456 177.584 -0.005 0.000 1.172 170 A CA 1.695 53.795 52.037 0.106 0.000 0.645 170 A CB -0.948 18.123 19.000 0.118 0.000 0.813 170 A HN 0.549 nan 8.150 nan 0.000 0.454 171 K N -0.996 119.350 120.400 -0.090 0.000 2.459 171 K HA 0.072 4.393 4.320 0.001 0.000 0.193 171 K C 1.612 178.091 176.600 -0.201 0.000 1.030 171 K CA 0.426 56.653 56.287 -0.101 0.000 1.026 171 K CB -0.145 32.316 32.500 -0.065 0.000 0.809 171 K HN 0.434 nan 8.250 nan 0.000 0.504 172 L N 0.415 121.407 121.223 -0.384 0.000 2.083 172 L HA -0.118 4.222 4.340 0.001 0.000 0.209 172 L C 1.593 178.162 176.870 -0.502 0.000 1.083 172 L CA 1.773 56.313 54.840 -0.499 0.000 0.752 172 L CB -0.398 41.209 42.059 -0.754 0.000 0.899 172 L HN 0.047 nan 8.230 nan 0.000 0.433 173 F N -0.627 119.086 119.950 -0.395 0.000 2.234 173 F HA 0.066 4.594 4.527 0.001 0.000 0.296 173 F C 2.317 177.748 175.800 -0.615 0.000 1.089 173 F CA 0.778 58.282 58.000 -0.827 0.000 1.343 173 F CB -0.815 37.279 39.000 -1.509 0.000 1.040 173 F HN 0.183 nan 8.300 nan 0.000 0.498 174 G N -0.542 108.180 108.800 -0.129 0.000 2.985 174 G HA2 0.027 3.988 3.960 0.001 0.000 0.209 174 G HA3 0.027 3.988 3.960 0.001 0.000 0.209 174 G C 0.444 175.356 174.900 0.019 0.000 1.165 174 G CA -0.244 44.872 45.100 0.027 0.000 0.776 174 G HN 0.226 nan 8.290 nan 0.000 0.541 175 Q N 0.722 120.501 119.800 -0.034 0.000 2.394 175 Q HA 0.406 4.747 4.340 0.001 0.000 0.248 175 Q C 0.313 176.326 176.000 0.023 0.000 0.992 175 Q CA 0.248 56.040 55.803 -0.018 0.000 0.888 175 Q CB 0.887 29.592 28.738 -0.055 0.000 1.257 175 Q HN 0.330 nan 8.270 nan 0.000 0.462 176 T N -0.931 113.640 114.554 0.029 0.000 2.930 176 T HA 0.844 5.194 4.350 0.001 0.000 0.290 176 T C -0.529 174.191 174.700 0.034 0.000 1.052 176 T CA -0.837 61.291 62.100 0.048 0.000 1.017 176 T CB 1.365 70.264 68.868 0.051 0.000 1.137 176 T HN 0.616 nan 8.240 nan 0.000 0.511 177 I N 0.811 121.406 120.570 0.040 0.000 2.842 177 I HA 0.418 4.589 4.170 0.001 0.000 0.296 177 I C -0.336 175.800 176.117 0.032 0.000 1.538 177 I CA -0.715 60.603 61.300 0.031 0.000 0.994 177 I CB 2.234 40.252 38.000 0.031 0.000 1.372 177 I HN 1.098 nan 8.210 nan 0.000 0.478 178 S N 4.042 119.756 115.700 0.024 0.000 2.584 178 S HA 0.176 4.647 4.470 0.001 0.000 0.270 178 S C 0.913 175.527 174.600 0.022 0.000 1.346 178 S CA -0.430 57.782 58.200 0.020 0.000 1.018 178 S CB 1.547 64.756 63.200 0.015 0.000 0.899 178 S HN 0.459 nan 8.310 nan 0.000 0.542 179 V N 1.709 121.633 119.914 0.017 0.000 2.453 179 V HA -0.105 4.016 4.120 0.001 0.000 0.247 179 V C 2.709 178.814 176.094 0.018 0.000 1.048 179 V CA 2.083 64.393 62.300 0.016 0.000 1.049 179 V CB -1.293 30.533 31.823 0.004 0.000 0.672 179 V HN 1.049 nan 8.190 nan 0.000 0.457 180 E N 0.026 120.235 120.200 0.015 0.000 2.110 180 E HA -0.232 4.118 4.350 0.001 0.000 0.193 180 E C 2.252 178.864 176.600 0.020 0.000 0.988 180 E CA 1.166 57.575 56.400 0.016 0.000 0.804 180 E CB 0.020 29.727 29.700 0.011 0.000 0.745 180 E HN 0.537 nan 8.360 nan 0.000 0.458 181 E N 0.217 120.429 120.200 0.020 0.000 2.047 181 E HA -0.174 4.177 4.350 0.001 0.000 0.191 181 E C 2.004 178.623 176.600 0.032 0.000 0.987 181 E CA 1.033 57.447 56.400 0.023 0.000 0.799 181 E CB -0.274 29.438 29.700 0.019 0.000 0.752 181 E HN 0.361 nan 8.360 nan 0.000 0.449 182 A N 1.949 124.791 122.820 0.037 0.000 1.883 182 A HA -0.209 4.111 4.320 0.001 0.000 0.217 182 A C 1.916 179.532 177.584 0.054 0.000 1.186 182 A CA 1.663 53.729 52.037 0.048 0.000 0.624 182 A CB -0.535 18.497 19.000 0.052 0.000 0.822 182 A HN 0.168 nan 8.150 nan 0.000 0.444 183 N N -0.340 118.386 118.700 0.044 0.000 2.309 183 N HA -0.111 4.629 4.740 0.001 0.000 0.182 183 N C 1.586 177.127 175.510 0.052 0.000 1.018 183 N CA 1.329 54.406 53.050 0.046 0.000 0.876 183 N CB -0.299 38.208 38.487 0.033 0.000 0.972 183 N HN 0.613 nan 8.380 nan 0.000 0.434 184 K N 0.628 121.055 120.400 0.044 0.000 2.026 184 K HA 0.034 4.354 4.320 0.001 0.000 0.208 184 K C 1.805 178.442 176.600 0.061 0.000 1.048 184 K CA 0.829 57.141 56.287 0.041 0.000 0.929 184 K CB 0.004 32.520 32.500 0.026 0.000 0.713 184 K HN 0.094 nan 8.250 nan 0.000 0.439 185 L N 0.818 122.086 121.223 0.075 0.000 2.341 185 L HA 0.035 4.376 4.340 0.001 0.000 0.214 185 L C 0.528 177.528 176.870 0.217 0.000 1.115 185 L CA -0.055 54.853 54.840 0.113 0.000 0.820 185 L CB -0.034 42.076 42.059 0.086 0.000 0.944 185 L HN 0.092 nan 8.230 nan 0.000 0.452 186 L N 1.218 122.538 121.223 0.161 0.000 2.410 186 L HA 0.174 4.514 4.340 0.001 0.000 0.273 186 L C -0.488 176.520 176.870 0.230 0.000 1.152 186 L CA 0.104 55.031 54.840 0.144 0.000 0.855 186 L CB 0.290 42.393 42.059 0.074 0.000 1.129 186 L HN -0.003 nan 8.230 nan 0.000 0.463 187 F N 1.249 121.208 119.950 0.015 0.000 2.654 187 F HA 0.541 5.068 4.527 0.001 0.000 0.308 187 F C -0.980 174.830 175.800 0.017 0.000 1.108 187 F CA -1.351 56.657 58.000 0.013 0.000 0.957 187 F CB 1.427 40.430 39.000 0.005 0.000 1.309 187 F HN 0.190 nan 8.300 nan 0.000 0.446 188 K N 3.506 123.932 120.400 0.044 0.000 2.263 188 K HA 0.533 4.854 4.320 0.001 0.000 0.272 188 K C -2.669 173.999 176.600 0.113 0.000 1.033 188 K CA -1.802 54.463 56.287 -0.037 0.000 0.884 188 K CB 1.045 33.553 32.500 0.013 0.000 1.107 188 K HN 0.433 nan 8.250 nan 0.000 0.460 189 P HA -0.095 nan 4.420 nan 0.000 0.263 189 P C -0.594 176.774 177.300 0.112 0.000 1.175 189 P CA 0.027 63.225 63.100 0.162 0.000 0.761 189 P CB 0.282 32.031 31.700 0.081 0.000 0.794 190 I N 3.259 123.898 120.570 0.116 0.000 2.379 190 I HA 0.035 4.205 4.170 0.001 0.000 0.290 190 I C 0.740 176.893 176.117 0.060 0.000 1.063 190 I CA 0.210 61.554 61.300 0.074 0.000 1.351 190 I CB -0.499 37.538 38.000 0.062 0.000 1.410 190 I HN 0.561 nan 8.210 nan 0.000 0.505 191 D N 7.262 127.690 120.400 0.047 0.000 2.956 191 D HA -0.127 4.514 4.640 0.001 0.000 0.240 191 D C -1.815 174.514 176.300 0.047 0.000 1.141 191 D CA 0.101 54.126 54.000 0.041 0.000 0.820 191 D CB -0.035 40.786 40.800 0.035 0.000 0.988 191 D HN 0.341 nan 8.370 nan 0.000 0.417 192 P HA 0.146 nan 4.420 nan 0.000 0.227 192 P C 0.075 177.412 177.300 0.060 0.000 1.161 192 P CA 0.889 64.024 63.100 0.057 0.000 0.788 192 P CB 0.572 32.305 31.700 0.055 0.000 0.822 193 A N 1.089 123.943 122.820 0.056 0.000 2.786 193 A HA 0.490 4.810 4.320 0.001 0.000 0.346 193 A C -2.332 175.281 177.584 0.048 0.000 1.265 193 A CA -1.326 50.748 52.037 0.062 0.000 0.858 193 A CB -0.103 18.940 19.000 0.072 0.000 1.118 193 A HN 0.036 nan 8.150 nan 0.000 0.482 194 P HA 0.427 nan 4.420 nan 0.000 0.277 194 P C 0.127 177.447 177.300 0.033 0.000 1.240 194 P CA -0.102 63.019 63.100 0.035 0.000 0.798 194 P CB 1.193 32.913 31.700 0.034 0.000 0.979 195 A N 2.777 125.612 122.820 0.025 0.000 2.462 195 A HA 0.201 4.522 4.320 0.001 0.000 0.243 195 A C 0.183 177.781 177.584 0.023 0.000 1.076 195 A CA 0.028 52.078 52.037 0.022 0.000 0.773 195 A CB -0.191 18.818 19.000 0.015 0.000 1.010 195 A HN 0.497 nan 8.150 nan 0.000 0.493 196 Q N 1.790 121.604 119.800 0.023 0.000 2.347 196 Q HA 0.395 4.735 4.340 0.001 0.000 0.265 196 Q C -1.097 174.914 176.000 0.017 0.000 1.024 196 Q CA 0.047 55.862 55.803 0.021 0.000 0.731 196 Q CB 1.556 30.309 28.738 0.024 0.000 1.245 196 Q HN 0.708 nan 8.270 nan 0.000 0.472 197 I N 4.758 125.336 120.570 0.014 0.000 2.342 197 I HA 0.293 4.464 4.170 0.001 0.000 0.291 197 I C -1.677 174.446 176.117 0.011 0.000 1.010 197 I CA -1.761 59.546 61.300 0.012 0.000 1.308 197 I CB 1.035 39.041 38.000 0.010 0.000 1.400 197 I HN 0.240 nan 8.210 nan 0.000 0.488 198 P HA 0.258 nan 4.420 nan 0.000 0.276 198 P C -0.562 176.743 177.300 0.007 0.000 1.244 198 P CA -0.468 62.637 63.100 0.009 0.000 0.801 198 P CB 0.819 32.525 31.700 0.010 0.000 1.006 199 A N 1.786 124.609 122.820 0.007 0.000 2.425 199 A HA 0.058 4.378 4.320 0.001 0.000 0.242 199 A C 1.499 179.086 177.584 0.005 0.000 1.077 199 A CA -0.195 51.845 52.037 0.005 0.000 0.781 199 A CB -0.116 18.887 19.000 0.005 0.000 1.020 199 A HN 0.596 nan 8.150 nan 0.000 0.494 200 E N 0.982 121.185 120.200 0.005 0.000 2.118 200 E HA -0.216 4.135 4.350 0.001 0.000 0.195 200 E C 1.344 177.947 176.600 0.004 0.000 0.992 200 E CA 1.670 58.073 56.400 0.004 0.000 0.804 200 E CB -0.213 29.489 29.700 0.004 0.000 0.741 200 E HN 0.889 nan 8.360 nan 0.000 0.458 201 D N 0.633 121.035 120.400 0.003 0.000 2.183 201 D HA -0.064 4.576 4.640 0.001 0.000 0.203 201 D C 1.819 178.121 176.300 0.004 0.000 0.969 201 D CA 1.220 55.221 54.000 0.003 0.000 0.842 201 D CB -0.334 40.467 40.800 0.002 0.000 0.957 201 D HN 0.070 nan 8.370 nan 0.000 0.484 202 A N 1.253 124.076 122.820 0.004 0.000 1.877 202 A HA -0.095 4.226 4.320 0.001 0.000 0.216 202 A C 2.392 179.980 177.584 0.007 0.000 1.186 202 A CA 1.239 53.279 52.037 0.006 0.000 0.620 202 A CB -0.573 18.430 19.000 0.006 0.000 0.822 202 A HN 0.231 nan 8.150 nan 0.000 0.443 203 I N -0.209 120.365 120.570 0.007 0.000 2.315 203 I HA -0.187 3.984 4.170 0.001 0.000 0.248 203 I C 2.865 178.986 176.117 0.007 0.000 1.117 203 I CA 1.411 62.716 61.300 0.008 0.000 1.404 203 I CB -1.484 36.520 38.000 0.007 0.000 1.071 203 I HN 0.368 nan 8.210 nan 0.000 0.419 204 A N 0.540 123.364 122.820 0.005 0.000 1.969 204 A HA -0.192 4.129 4.320 0.001 0.000 0.218 204 A C 2.516 180.102 177.584 0.003 0.000 1.169 204 A CA 1.210 53.249 52.037 0.004 0.000 0.635 204 A CB -0.568 18.434 19.000 0.003 0.000 0.810 204 A HN 0.318 nan 8.150 nan 0.000 0.445 205 R N -0.403 120.099 120.500 0.003 0.000 2.075 205 R HA -0.057 4.284 4.340 0.001 0.000 0.232 205 R C 2.310 178.612 176.300 0.003 0.000 1.126 205 R CA 1.304 57.405 56.100 0.002 0.000 0.963 205 R CB -0.346 29.955 30.300 0.002 0.000 0.858 205 R HN 0.438 nan 8.270 nan 0.000 0.435 206 A N 0.864 123.688 122.820 0.007 0.000 1.858 206 A HA -0.103 4.218 4.320 0.001 0.000 0.216 206 A C 2.379 179.968 177.584 0.009 0.000 1.190 206 A CA 1.673 53.716 52.037 0.011 0.000 0.617 206 A CB -0.962 18.048 19.000 0.016 0.000 0.827 206 A HN 0.511 nan 8.150 nan 0.000 0.443 207 A N 0.045 122.870 122.820 0.008 0.000 1.917 207 A HA -0.286 4.035 4.320 0.001 0.000 0.219 207 A C 1.818 179.404 177.584 0.004 0.000 1.182 207 A CA 2.487 54.529 52.037 0.007 0.000 0.633 207 A CB -0.889 18.115 19.000 0.007 0.000 0.819 207 A HN 0.625 nan 8.150 nan 0.000 0.448 208 D N -0.381 120.020 120.400 0.000 0.000 2.097 208 D HA -0.137 4.504 4.640 0.001 0.000 0.195 208 D C 1.843 178.137 176.300 -0.009 0.000 0.989 208 D CA 1.436 55.434 54.000 -0.004 0.000 0.827 208 D CB -0.206 40.591 40.800 -0.005 0.000 0.966 208 D HN 0.431 nan 8.370 nan 0.000 0.456 209 L N -0.025 121.192 121.223 -0.010 0.000 2.046 209 L HA -0.122 4.219 4.340 0.001 0.000 0.208 209 L C 2.586 179.444 176.870 -0.019 0.000 1.077 209 L CA 0.785 55.614 54.840 -0.018 0.000 0.747 209 L CB -0.382 41.667 42.059 -0.016 0.000 0.896 209 L HN 0.197 nan 8.230 nan 0.000 0.432 210 I N -0.318 120.249 120.570 -0.006 0.000 2.252 210 I HA -0.277 3.894 4.170 0.001 0.000 0.245 210 I C 2.470 178.587 176.117 -0.001 0.000 1.102 210 I CA 1.304 62.605 61.300 0.001 0.000 1.385 210 I CB -0.226 37.783 38.000 0.017 0.000 1.064 210 I HN 0.162 nan 8.210 nan 0.000 0.414 211 K N 0.460 120.860 120.400 -0.000 0.000 2.209 211 K HA -0.101 4.220 4.320 0.001 0.000 0.204 211 K C 1.295 177.890 176.600 -0.008 0.000 1.048 211 K CA 0.956 57.243 56.287 0.001 0.000 0.940 211 K CB -0.111 32.390 32.500 0.001 0.000 0.729 211 K HN 0.359 nan 8.250 nan 0.000 0.451 212 N N 0.193 118.882 118.700 -0.018 0.000 2.236 212 N HA 0.061 4.802 4.740 0.001 0.000 0.196 212 N C -0.343 175.139 175.510 -0.047 0.000 1.114 212 N CA 0.007 53.040 53.050 -0.028 0.000 0.859 212 N CB 0.721 39.191 38.487 -0.029 0.000 0.982 212 N HN 0.038 nan 8.380 nan 0.000 0.493 213 A N 1.276 124.064 122.820 -0.053 0.000 2.488 213 A HA 0.103 4.424 4.320 0.001 0.000 0.249 213 A C 1.232 178.752 177.584 -0.107 0.000 1.083 213 A CA 0.113 52.096 52.037 -0.091 0.000 0.768 213 A CB 0.582 19.533 19.000 -0.082 0.000 1.017 213 A HN 0.013 nan 8.150 nan 0.000 0.496 214 K N 1.669 121.970 120.400 -0.164 0.000 2.242 214 K HA 0.060 4.381 4.320 0.001 0.000 0.200 214 K C 0.258 176.653 176.600 -0.342 0.000 1.050 214 K CA 0.828 57.010 56.287 -0.175 0.000 0.981 214 K CB 0.362 32.768 32.500 -0.156 0.000 0.795 214 K HN 0.731 nan 8.250 nan 0.000 0.477 215 R N 1.162 121.306 120.500 -0.593 0.000 2.638 215 R HA 0.198 4.539 4.340 0.001 0.000 0.261 215 R C -2.691 173.047 176.300 -0.938 0.000 1.515 215 R CA -1.163 54.089 56.100 -1.415 0.000 1.623 215 R CB 1.420 30.715 30.300 -1.675 0.000 1.347 215 R HN 0.025 nan 8.270 nan 0.000 0.705 216 P HA 0.186 nan 4.420 nan 0.000 0.277 216 P C -0.447 176.990 177.300 0.229 0.000 1.240 216 P CA -0.255 62.824 63.100 -0.035 0.000 0.798 216 P CB 1.945 33.665 31.700 0.034 0.000 0.979 217 V N 3.617 123.655 119.914 0.206 0.000 2.888 217 V HA 0.419 4.540 4.120 0.001 0.000 0.309 217 V C -0.429 175.794 176.094 0.215 0.000 1.114 217 V CA -0.934 61.529 62.300 0.271 0.000 0.940 217 V CB 2.213 34.212 31.823 0.294 0.000 1.021 217 V HN 0.347 nan 8.190 nan 0.000 0.426 218 I N 5.871 126.576 120.570 0.225 0.000 2.354 218 I HA 0.467 4.638 4.170 0.001 0.000 0.292 218 I C -0.453 175.795 176.117 0.218 0.000 0.989 218 I CA -0.485 60.936 61.300 0.201 0.000 1.188 218 I CB 1.743 39.851 38.000 0.180 0.000 1.342 218 I HN 0.341 nan 8.210 nan 0.000 0.457 219 M N 7.564 127.278 119.600 0.190 0.000 2.101 219 M HA 0.442 4.923 4.480 0.001 0.000 0.340 219 M C -0.719 175.664 176.300 0.138 0.000 1.057 219 M CA -0.427 54.978 55.300 0.174 0.000 0.984 219 M CB 1.207 33.920 32.600 0.187 0.000 1.560 219 M HN 0.383 nan 8.290 nan 0.000 0.435 220 L N 2.912 124.221 121.223 0.144 0.000 2.264 220 L HA 0.699 5.040 4.340 0.001 0.000 0.289 220 L C 0.848 177.773 176.870 0.092 0.000 1.044 220 L CA -0.537 54.367 54.840 0.107 0.000 0.807 220 L CB 1.280 43.404 42.059 0.107 0.000 1.192 220 L HN 0.762 nan 8.230 nan 0.000 0.425 221 G N 1.655 110.499 108.800 0.074 0.000 2.705 221 G HA2 0.330 4.290 3.960 0.001 0.000 0.299 221 G HA3 0.330 4.290 3.960 0.001 0.000 0.299 221 G C 0.512 175.470 174.900 0.096 0.000 1.315 221 G CA -0.533 44.604 45.100 0.061 0.000 1.045 221 G HN 0.779 nan 8.290 nan 0.000 0.517 222 K N -1.411 119.049 120.400 0.100 0.000 2.366 222 K HA 0.118 4.438 4.320 0.001 0.000 0.198 222 K C 1.951 178.727 176.600 0.293 0.000 1.044 222 K CA 1.056 57.460 56.287 0.196 0.000 0.973 222 K CB -0.031 32.541 32.500 0.121 0.000 0.767 222 K HN 0.435 nan 8.250 nan 0.000 0.475 223 G N 1.386 110.296 108.800 0.184 0.000 2.432 223 G HA2 -0.221 3.740 3.960 0.001 0.000 0.219 223 G HA3 -0.221 3.740 3.960 0.001 0.000 0.219 223 G C 1.660 176.693 174.900 0.222 0.000 1.135 223 G CA 0.697 45.917 45.100 0.201 0.000 0.767 223 G HN 0.432 nan 8.290 nan 0.000 0.550 224 A N 1.151 124.063 122.820 0.153 0.000 1.898 224 A HA 0.329 4.650 4.320 0.001 0.000 0.216 224 A C 2.807 180.455 177.584 0.106 0.000 1.181 224 A CA 2.094 54.195 52.037 0.107 0.000 0.620 224 A CB -0.744 18.297 19.000 0.069 0.000 0.819 224 A HN 0.693 nan 8.150 nan 0.000 0.442 225 A N -1.282 121.630 122.820 0.152 0.000 1.858 225 A HA -0.147 4.173 4.320 0.001 0.000 0.216 225 A C 2.137 179.762 177.584 0.068 0.000 1.190 225 A CA 1.673 53.785 52.037 0.124 0.000 0.617 225 A CB -1.002 18.134 19.000 0.227 0.000 0.827 225 A HN 0.756 nan 8.150 nan 0.000 0.443 226 Y N 0.925 121.266 120.300 0.068 0.000 2.241 226 Y HA -0.199 4.352 4.550 0.001 0.000 0.286 226 Y C 2.491 178.363 175.900 -0.046 0.000 1.166 226 Y CA 1.205 59.283 58.100 -0.037 0.000 1.203 226 Y CB -0.411 38.155 38.460 0.175 0.000 0.977 226 Y HN 0.315 nan 8.280 nan 0.000 0.529 227 A N -0.088 122.736 122.820 0.007 0.000 2.019 227 A HA -0.183 4.138 4.320 0.001 0.000 0.219 227 A C 1.048 178.540 177.584 -0.153 0.000 1.164 227 A CA 1.234 53.235 52.037 -0.060 0.000 0.644 227 A CB -0.531 18.490 19.000 0.035 0.000 0.805 227 A HN 0.645 nan 8.150 nan 0.000 0.449 228 Q N -2.106 117.599 119.800 -0.157 0.000 2.457 228 Q HA -0.192 4.149 4.340 0.001 0.000 0.333 228 Q C -0.241 175.702 176.000 -0.096 0.000 1.448 228 Q CA 0.514 56.229 55.803 -0.148 0.000 0.891 228 Q CB -2.511 26.108 28.738 -0.199 0.000 1.142 228 Q HN 1.222 nan 8.270 nan 0.000 0.375 229 C N -2.193 117.066 119.300 -0.069 0.000 3.471 229 C HA 0.317 4.778 4.460 0.001 0.000 0.191 229 C C 0.900 175.859 174.990 -0.052 0.000 1.480 229 C CA -0.859 58.128 59.018 -0.052 0.000 1.281 229 C CB 0.337 28.053 27.740 -0.039 0.000 1.898 229 C HN 0.391 nan 8.230 nan 0.000 0.533 230 D N 1.259 121.625 120.400 -0.057 0.000 2.137 230 D HA -0.097 4.544 4.640 0.001 0.000 0.202 230 D C 1.355 177.616 176.300 -0.066 0.000 0.970 230 D CA 1.481 55.444 54.000 -0.061 0.000 0.837 230 D CB 0.152 40.919 40.800 -0.055 0.000 0.981 230 D HN 0.549 nan 8.370 nan 0.000 0.475 231 D N 1.229 121.599 120.400 -0.051 0.000 2.117 231 D HA -0.130 4.510 4.640 0.001 0.000 0.197 231 D C 2.108 178.380 176.300 -0.047 0.000 0.987 231 D CA 0.855 54.829 54.000 -0.043 0.000 0.829 231 D CB -0.063 40.719 40.800 -0.030 0.000 0.961 231 D HN 0.441 nan 8.370 nan 0.000 0.460 232 E N 0.862 121.035 120.200 -0.045 0.000 2.112 232 E HA -0.080 4.271 4.350 0.001 0.000 0.190 232 E C 2.492 179.060 176.600 -0.053 0.000 0.979 232 E CA 0.293 56.669 56.400 -0.040 0.000 0.814 232 E CB -0.551 29.131 29.700 -0.030 0.000 0.762 232 E HN 0.329 nan 8.360 nan 0.000 0.460 233 I N 1.255 121.785 120.570 -0.067 0.000 2.226 233 I HA -0.231 3.940 4.170 0.001 0.000 0.245 233 I C 3.010 179.038 176.117 -0.148 0.000 1.100 233 I CA 1.326 62.571 61.300 -0.092 0.000 1.374 233 I CB -0.268 37.675 38.000 -0.095 0.000 1.057 233 I HN 0.055 nan 8.210 nan 0.000 0.413 234 R N 1.235 121.640 120.500 -0.158 0.000 2.092 234 R HA -0.120 4.221 4.340 0.001 0.000 0.231 234 R C 2.332 178.557 176.300 -0.125 0.000 1.119 234 R CA 1.371 57.348 56.100 -0.205 0.000 0.970 234 R CB -0.178 30.028 30.300 -0.156 0.000 0.864 234 R HN 0.321 nan 8.270 nan 0.000 0.440 235 A N 1.079 123.857 122.820 -0.071 0.000 1.969 235 A HA -0.132 4.188 4.320 0.001 0.000 0.218 235 A C 1.987 179.552 177.584 -0.032 0.000 1.169 235 A CA 1.059 53.075 52.037 -0.035 0.000 0.635 235 A CB -0.502 18.484 19.000 -0.023 0.000 0.810 235 A HN 0.390 nan 8.150 nan 0.000 0.445 236 L N -0.033 121.162 121.223 -0.047 0.000 1.994 236 L HA -0.115 4.226 4.340 0.001 0.000 0.208 236 L C 2.394 179.247 176.870 -0.029 0.000 1.071 236 L CA 2.025 56.846 54.840 -0.031 0.000 0.745 236 L CB -0.631 41.408 42.059 -0.034 0.000 0.892 236 L HN 0.148 nan 8.230 nan 0.000 0.431 237 V N -0.145 119.721 119.914 -0.081 0.000 2.287 237 V HA -0.307 3.814 4.120 0.001 0.000 0.248 237 V C 2.539 178.635 176.094 0.004 0.000 1.053 237 V CA 2.223 64.478 62.300 -0.075 0.000 1.027 237 V CB -0.669 30.984 31.823 -0.283 0.000 0.646 237 V HN 0.521 nan 8.190 nan 0.000 0.447 238 E N -0.399 119.802 120.200 0.002 0.000 2.072 238 E HA -0.195 4.155 4.350 0.001 0.000 0.190 238 E C 2.259 178.894 176.600 0.058 0.000 0.982 238 E CA 1.174 57.616 56.400 0.070 0.000 0.803 238 E CB -0.084 29.664 29.700 0.081 0.000 0.755 238 E HN 0.682 nan 8.360 nan 0.000 0.453 239 E N -0.009 120.211 120.200 0.034 0.000 2.106 239 E HA -0.134 4.217 4.350 0.001 0.000 0.192 239 E C 2.212 178.836 176.600 0.040 0.000 0.984 239 E CA 1.664 58.083 56.400 0.032 0.000 0.806 239 E CB -0.005 29.707 29.700 0.019 0.000 0.750 239 E HN 0.294 nan 8.360 nan 0.000 0.458 240 T N -2.834 111.746 114.554 0.044 0.000 3.023 240 T HA 0.091 4.441 4.350 0.001 0.000 0.266 240 T C 1.712 176.459 174.700 0.078 0.000 1.093 240 T CA 0.578 62.711 62.100 0.055 0.000 1.129 240 T CB 0.074 68.975 68.868 0.055 0.000 0.899 240 T HN 0.291 nan 8.240 nan 0.000 0.491 241 G N 1.549 110.403 108.800 0.091 0.000 2.166 241 G HA2 -0.238 3.723 3.960 0.001 0.000 0.260 241 G HA3 -0.238 3.723 3.960 0.001 0.000 0.260 241 G C 0.050 175.040 174.900 0.150 0.000 0.986 241 G CA 0.261 45.430 45.100 0.116 0.000 0.683 241 G HN 0.696 nan 8.290 nan 0.000 0.527 242 I N 2.602 123.266 120.570 0.156 0.000 2.441 242 I HA 0.255 4.425 4.170 0.001 0.000 0.287 242 I C -1.399 174.864 176.117 0.244 0.000 1.049 242 I CA -2.222 59.198 61.300 0.201 0.000 1.381 242 I CB 1.000 39.103 38.000 0.172 0.000 1.409 242 I HN -0.078 nan 8.210 nan 0.000 0.523 243 P HA 0.096 nan 4.420 nan 0.000 0.271 243 P C -1.019 176.429 177.300 0.247 0.000 1.216 243 P CA 0.146 63.360 63.100 0.189 0.000 0.776 243 P CB 0.381 32.111 31.700 0.050 0.000 0.881 244 F N 1.379 121.361 119.950 0.054 0.000 2.593 244 F HA 0.788 5.316 4.527 0.001 0.000 0.320 244 F C -1.703 174.117 175.800 0.033 0.000 1.060 244 F CA -1.534 56.493 58.000 0.045 0.000 0.940 244 F CB 1.266 40.271 39.000 0.007 0.000 1.268 244 F HN 0.005 nan 8.300 nan 0.000 0.475 245 L N 3.115 124.397 121.223 0.098 0.000 2.410 245 L HA 0.626 4.967 4.340 0.001 0.000 0.270 245 L C -2.673 174.286 176.870 0.149 0.000 0.983 245 L CA -1.735 53.099 54.840 -0.010 0.000 0.822 245 L CB 2.714 44.775 42.059 0.002 0.000 1.285 245 L HN 0.475 nan 8.230 nan 0.000 0.409 246 P HA 0.373 nan 4.420 nan 0.000 0.296 246 P C -0.999 176.339 177.300 0.065 0.000 1.301 246 P CA -0.698 62.486 63.100 0.141 0.000 0.862 246 P CB 1.411 33.211 31.700 0.167 0.000 1.046 247 M N 1.369 121.003 119.600 0.056 0.000 2.114 247 M HA 0.172 4.653 4.480 0.001 0.000 0.293 247 M C 2.126 178.438 176.300 0.020 0.000 1.201 247 M CA 0.153 55.460 55.300 0.012 0.000 1.107 247 M CB -0.471 32.125 32.600 -0.007 0.000 1.405 247 M HN 0.592 nan 8.290 nan 0.000 0.486 248 G N 1.070 109.866 108.800 -0.006 0.000 2.624 248 G HA2 -0.247 3.714 3.960 0.001 0.000 0.221 248 G HA3 -0.247 3.714 3.960 0.001 0.000 0.221 248 G C 1.175 176.103 174.900 0.046 0.000 1.169 248 G CA 1.150 46.258 45.100 0.013 0.000 0.771 248 G HN 0.648 nan 8.290 nan 0.000 0.598 249 M N 0.734 120.365 119.600 0.052 0.000 2.428 249 M HA 0.340 4.821 4.480 0.001 0.000 0.239 249 M C 2.301 178.686 176.300 0.141 0.000 1.121 249 M CA 0.349 55.701 55.300 0.087 0.000 1.019 249 M CB 0.749 33.366 32.600 0.028 0.000 1.485 249 M HN 0.299 nan 8.290 nan 0.000 0.484 250 A N 0.299 123.189 122.820 0.116 0.000 2.251 250 A HA 0.111 4.432 4.320 0.001 0.000 0.209 250 A C 0.620 178.277 177.584 0.121 0.000 1.187 250 A CA 0.027 52.140 52.037 0.127 0.000 0.823 250 A CB -0.144 18.924 19.000 0.113 0.000 0.846 250 A HN 0.285 nan 8.150 nan 0.000 0.486 251 K N -0.328 120.138 120.400 0.109 0.000 2.484 251 K HA 0.310 4.631 4.320 0.001 0.000 0.280 251 K C 1.220 177.881 176.600 0.103 0.000 1.013 251 K CA 0.833 57.184 56.287 0.106 0.000 1.029 251 K CB 0.130 32.680 32.500 0.084 0.000 0.902 251 K HN 0.550 nan 8.250 nan 0.000 0.481 252 G N 1.995 110.858 108.800 0.106 0.000 2.225 252 G HA2 -0.277 3.683 3.960 0.001 0.000 0.254 252 G HA3 -0.277 3.683 3.960 0.001 0.000 0.254 252 G C 0.610 175.546 174.900 0.059 0.000 0.988 252 G CA 0.277 45.426 45.100 0.082 0.000 0.625 252 G HN 0.538 nan 8.290 nan 0.000 0.527 253 L N -0.007 121.251 121.223 0.058 0.000 1.989 253 L HA 0.327 4.668 4.340 0.001 0.000 0.211 253 L C 1.257 178.105 176.870 -0.037 0.000 1.071 253 L CA 1.899 56.746 54.840 0.013 0.000 0.749 253 L CB -0.610 41.460 42.059 0.018 0.000 0.890 253 L HN 0.323 nan 8.230 nan 0.000 0.431 254 L N 0.037 121.224 121.223 -0.059 0.000 2.343 254 L HA 0.427 4.768 4.340 0.001 0.000 0.275 254 L C -2.097 174.828 176.870 0.092 0.000 1.056 254 L CA -1.760 53.029 54.840 -0.085 0.000 0.804 254 L CB 0.355 42.163 42.059 -0.418 0.000 1.203 254 L HN -0.050 nan 8.230 nan 0.000 0.440 255 P HA 0.005 nan 4.420 nan 0.000 0.262 255 P C -0.267 177.161 177.300 0.214 0.000 1.182 255 P CA 0.098 63.289 63.100 0.152 0.000 0.761 255 P CB 0.495 32.283 31.700 0.146 0.000 0.795 256 D N 1.777 122.268 120.400 0.152 0.000 2.309 256 D HA -0.122 4.519 4.640 0.001 0.000 0.212 256 D C 1.139 177.505 176.300 0.110 0.000 0.968 256 D CA 1.120 55.202 54.000 0.135 0.000 0.882 256 D CB -0.407 40.442 40.800 0.083 0.000 0.918 256 D HN 0.458 nan 8.370 nan 0.000 0.503 257 N N -0.178 118.589 118.700 0.110 0.000 2.313 257 N HA -0.130 4.611 4.740 0.001 0.000 0.207 257 N C 0.228 175.801 175.510 0.105 0.000 1.141 257 N CA -0.144 52.951 53.050 0.075 0.000 0.830 257 N CB -0.681 37.830 38.487 0.039 0.000 1.008 257 N HN 0.172 nan 8.380 nan 0.000 0.481 258 H N 2.283 121.419 119.070 0.111 0.000 2.928 258 H HA 0.064 4.621 4.556 0.001 0.000 0.338 258 H C -1.298 174.093 175.328 0.106 0.000 1.047 258 H CA -0.843 55.298 56.048 0.156 0.000 1.435 258 H CB 1.459 31.421 29.762 0.335 0.000 1.428 258 H HN 0.051 nan 8.280 nan 0.000 0.590 259 P HA -0.130 nan 4.420 nan 0.000 0.221 259 P C 0.581 177.941 177.300 0.101 0.000 1.145 259 P CA 1.197 64.287 63.100 -0.017 0.000 0.795 259 P CB 0.263 31.905 31.700 -0.097 0.000 0.775 260 Q N -0.663 119.360 119.800 0.372 0.000 2.360 260 Q HA 0.105 4.446 4.340 0.001 0.000 0.202 260 Q C 0.724 176.722 176.000 -0.002 0.000 0.915 260 Q CA -0.131 55.858 55.803 0.309 0.000 0.943 260 Q CB 0.065 29.108 28.738 0.510 0.000 1.064 260 Q HN 0.074 nan 8.270 nan 0.000 0.511 261 S N 0.014 115.576 115.700 -0.229 0.000 2.533 261 S HA 0.292 4.763 4.470 0.001 0.000 0.282 261 S C 0.510 174.860 174.600 -0.416 0.000 1.304 261 S CA -0.152 57.575 58.200 -0.788 0.000 1.063 261 S CB 0.918 63.792 63.200 -0.543 0.000 0.881 261 S HN 0.365 nan 8.310 nan 0.000 0.493 262 A N 4.405 126.972 122.820 -0.422 0.000 2.465 262 A HA 0.589 4.910 4.320 0.001 0.000 0.255 262 A C 1.805 179.270 177.584 -0.197 0.000 1.274 262 A CA 0.435 52.326 52.037 -0.243 0.000 0.920 262 A CB -0.520 18.370 19.000 -0.184 0.000 1.033 262 A HN 1.039 nan 8.150 nan 0.000 0.516 263 A N 0.233 122.913 122.820 -0.233 0.000 1.948 263 A HA 0.073 4.394 4.320 0.001 0.000 0.220 263 A C 2.117 179.636 177.584 -0.108 0.000 1.177 263 A CA 1.834 53.780 52.037 -0.152 0.000 0.636 263 A CB -0.535 18.382 19.000 -0.139 0.000 0.815 263 A HN 1.181 nan 8.150 nan 0.000 0.449 264 A N -2.064 120.690 122.820 -0.111 0.000 2.259 264 A HA 0.314 4.634 4.320 0.001 0.000 0.208 264 A C 1.329 178.861 177.584 -0.087 0.000 1.201 264 A CA 1.381 53.365 52.037 -0.087 0.000 0.824 264 A CB -0.417 18.534 19.000 -0.082 0.000 0.838 264 A HN 0.385 nan 8.150 nan 0.000 0.485 265 T N -1.447 113.053 114.554 -0.090 0.000 3.748 265 T HA 0.187 4.537 4.350 0.001 0.000 0.281 265 T C 1.137 175.822 174.700 -0.025 0.000 0.977 265 T CA -0.255 61.806 62.100 -0.064 0.000 1.056 265 T CB -0.507 68.303 68.868 -0.096 0.000 1.138 265 T HN 0.518 nan 8.240 nan 0.000 0.498 266 R N 0.734 121.203 120.500 -0.052 0.000 2.082 266 R HA -0.019 4.321 4.340 0.001 0.000 0.234 266 R C 2.442 178.694 176.300 -0.079 0.000 1.136 266 R CA 1.986 58.043 56.100 -0.073 0.000 0.935 266 R CB -0.545 29.700 30.300 -0.093 0.000 0.842 266 R HN 0.437 nan 8.270 nan 0.000 0.430 267 A N 0.607 123.390 122.820 -0.062 0.000 1.903 267 A HA -0.253 4.068 4.320 0.001 0.000 0.219 267 A C 2.077 179.648 177.584 -0.022 0.000 1.191 267 A CA 1.776 53.772 52.037 -0.069 0.000 0.638 267 A CB -0.973 18.011 19.000 -0.027 0.000 0.823 267 A HN 0.574 nan 8.150 nan 0.000 0.451 268 F N 0.624 120.525 119.950 -0.083 0.000 2.113 268 F HA -0.000 4.527 4.527 0.001 0.000 0.297 268 F C 2.594 178.402 175.800 0.013 0.000 1.103 268 F CA 1.312 59.288 58.000 -0.039 0.000 1.248 268 F CB -0.503 38.464 39.000 -0.056 0.000 0.999 268 F HN 0.253 nan 8.300 nan 0.000 0.475 269 A N 0.628 123.513 122.820 0.108 0.000 1.908 269 A HA -0.162 4.159 4.320 0.001 0.000 0.218 269 A C 2.304 179.935 177.584 0.078 0.000 1.181 269 A CA 1.960 54.067 52.037 0.116 0.000 0.627 269 A CB -1.159 17.878 19.000 0.062 0.000 0.818 269 A HN 0.509 nan 8.150 nan 0.000 0.445 270 L N -1.250 119.902 121.223 -0.119 0.000 2.072 270 L HA -0.100 4.241 4.340 0.001 0.000 0.205 270 L C 3.063 179.787 176.870 -0.243 0.000 1.079 270 L CA 0.984 55.630 54.840 -0.323 0.000 0.752 270 L CB -0.617 40.975 42.059 -0.778 0.000 0.906 270 L HN 0.432 nan 8.230 nan 0.000 0.436 271 A N -0.843 121.839 122.820 -0.229 0.000 2.015 271 A HA -0.161 4.160 4.320 0.001 0.000 0.219 271 A C 2.110 179.614 177.584 -0.134 0.000 1.163 271 A CA 1.209 53.158 52.037 -0.148 0.000 0.646 271 A CB -0.148 18.765 19.000 -0.146 0.000 0.806 271 A HN 0.412 nan 8.150 nan 0.000 0.448 272 Q N -0.780 118.902 119.800 -0.197 0.000 2.352 272 Q HA 0.092 4.433 4.340 0.001 0.000 0.212 272 Q C 1.042 176.908 176.000 -0.224 0.000 0.888 272 Q CA 0.522 56.192 55.803 -0.222 0.000 0.934 272 Q CB -0.458 28.025 28.738 -0.425 0.000 1.093 272 Q HN 0.840 nan 8.270 nan 0.000 0.523 273 C N 1.408 120.629 119.300 -0.133 0.000 2.700 273 C HA 0.255 4.716 4.460 0.001 0.000 0.397 273 C C 1.473 176.316 174.990 -0.244 0.000 1.301 273 C CA -0.329 58.524 59.018 -0.275 0.000 2.219 273 C CB 0.568 28.302 27.740 -0.010 0.000 2.699 273 C HN 0.444 nan 8.230 nan 0.000 0.669 274 D N 1.022 121.238 120.400 -0.307 0.000 2.566 274 D HA 0.070 4.710 4.640 0.001 0.000 0.253 274 D C 0.330 176.513 176.300 -0.195 0.000 0.992 274 D CA 0.374 54.239 54.000 -0.225 0.000 0.940 274 D CB -0.558 40.107 40.800 -0.224 0.000 1.095 274 D HN 0.472 nan 8.370 nan 0.000 0.480 275 V N 0.704 120.515 119.914 -0.171 0.000 2.435 275 V HA 0.380 4.501 4.120 0.001 0.000 0.290 275 V C -0.327 175.738 176.094 -0.048 0.000 1.030 275 V CA -1.130 61.097 62.300 -0.121 0.000 0.881 275 V CB 1.730 33.506 31.823 -0.079 0.000 0.983 275 V HN 0.479 nan 8.190 nan 0.000 0.445 276 C N 5.838 125.119 119.300 -0.032 0.000 2.346 276 C HA 0.680 5.140 4.460 0.001 0.000 0.326 276 C C -0.227 174.874 174.990 0.184 0.000 1.224 276 C CA -0.341 58.756 59.018 0.131 0.000 1.408 276 C CB 0.461 28.340 27.740 0.233 0.000 2.089 276 C HN 0.699 nan 8.230 nan 0.000 0.456 277 V N 8.390 128.403 119.914 0.165 0.000 2.304 277 V HA 0.263 4.384 4.120 0.001 0.000 0.262 277 V C 0.197 176.374 176.094 0.138 0.000 1.061 277 V CA -0.052 62.328 62.300 0.133 0.000 0.872 277 V CB 0.516 32.398 31.823 0.099 0.000 1.077 277 V HN 0.747 nan 8.190 nan 0.000 0.480 278 L N 6.345 127.645 121.223 0.128 0.000 2.315 278 L HA 0.466 4.806 4.340 0.001 0.000 0.283 278 L C -0.163 176.742 176.870 0.059 0.000 1.089 278 L CA 0.134 55.028 54.840 0.090 0.000 0.833 278 L CB 0.509 42.589 42.059 0.035 0.000 1.170 278 L HN 0.474 nan 8.230 nan 0.000 0.442 279 I N 3.536 124.143 120.570 0.061 0.000 2.405 279 I HA 0.279 4.450 4.170 0.001 0.000 0.280 279 I C 0.964 177.109 176.117 0.047 0.000 1.027 279 I CA -0.388 60.940 61.300 0.047 0.000 1.161 279 I CB 1.302 39.328 38.000 0.043 0.000 1.300 279 I HN 0.868 nan 8.210 nan 0.000 0.463 280 G N 4.856 113.679 108.800 0.038 0.000 2.246 280 G HA2 -0.123 3.838 3.960 0.001 0.000 0.273 280 G HA3 -0.123 3.838 3.960 0.001 0.000 0.273 280 G C 0.042 174.958 174.900 0.027 0.000 1.055 280 G CA 0.226 45.351 45.100 0.042 0.000 0.851 280 G HN 0.932 nan 8.290 nan 0.000 0.500 281 A N -0.015 122.809 122.820 0.008 0.000 2.385 281 A HA 0.804 5.125 4.320 0.001 0.000 0.290 281 A C 0.341 177.899 177.584 -0.044 0.000 1.094 281 A CA -0.598 51.433 52.037 -0.011 0.000 0.729 281 A CB 0.978 19.987 19.000 0.015 0.000 1.194 281 A HN 0.460 nan 8.150 nan 0.000 0.442 282 R N 0.989 121.449 120.500 -0.066 0.000 2.594 282 R HA 0.224 4.564 4.340 0.001 0.000 0.272 282 R C -0.200 176.038 176.300 -0.103 0.000 1.074 282 R CA -0.578 55.473 56.100 -0.082 0.000 1.105 282 R CB 0.589 30.846 30.300 -0.072 0.000 1.008 282 R HN 0.523 nan 8.270 nan 0.000 0.472 283 L N 4.381 125.526 121.223 -0.131 0.000 2.955 283 L HA 0.046 4.387 4.340 0.001 0.000 0.238 283 L C 0.025 176.841 176.870 -0.090 0.000 1.359 283 L CA 0.121 54.862 54.840 -0.164 0.000 1.214 283 L CB -1.440 40.426 42.059 -0.322 0.000 1.600 283 L HN 0.602 nan 8.230 nan 0.000 0.442 284 N N -1.607 117.034 118.700 -0.099 0.000 2.465 284 N HA -0.009 4.732 4.740 0.001 0.000 0.294 284 N C 1.321 176.594 175.510 -0.394 0.000 1.333 284 N CA 0.196 53.207 53.050 -0.064 0.000 0.932 284 N CB -0.609 37.908 38.487 0.051 0.000 1.092 284 N HN 0.324 nan 8.380 nan 0.000 0.519 285 W N -0.746 120.307 121.300 -0.411 0.000 2.374 285 W HA 0.034 4.694 4.660 0.001 0.000 0.288 285 W C 1.141 177.537 176.519 -0.205 0.000 1.218 285 W CA 0.260 57.333 57.345 -0.453 0.000 1.245 285 W CB -1.235 28.165 29.460 -0.099 0.000 1.126 285 W HN 0.254 nan 8.180 nan 0.000 0.545 286 L N 1.001 121.528 121.223 -1.160 0.000 2.261 286 L HA -0.147 4.193 4.340 0.001 0.000 0.216 286 L C 2.270 178.903 176.870 -0.395 0.000 1.114 286 L CA 1.192 55.450 54.840 -0.969 0.000 0.777 286 L CB -0.496 41.052 42.059 -0.851 0.000 0.910 286 L HN -0.056 nan 8.230 nan 0.000 0.440 287 M N -0.952 118.508 119.600 -0.235 0.000 2.484 287 M HA 0.139 4.619 4.480 0.001 0.000 0.307 287 M C -0.030 176.392 176.300 0.204 0.000 1.149 287 M CA 0.007 55.340 55.300 0.055 0.000 0.972 287 M CB 0.833 33.535 32.600 0.169 0.000 1.400 287 M HN 0.021 nan 8.290 nan 0.000 0.508 288 Q N 0.002 119.806 119.800 0.006 0.000 2.461 288 Q HA -0.212 4.128 4.340 0.001 0.000 0.273 288 Q C -0.069 176.028 176.000 0.162 0.000 1.163 288 Q CA 0.941 56.801 55.803 0.096 0.000 0.929 288 Q CB -2.558 26.309 28.738 0.216 0.000 1.334 288 Q HN 0.600 nan 8.270 nan 0.000 0.499 289 H N -3.989 115.166 119.070 0.142 0.000 3.047 289 H HA -0.236 4.320 4.556 0.001 0.000 0.263 289 H C 1.302 176.577 175.328 -0.089 0.000 1.168 289 H CA 1.816 57.883 56.048 0.033 0.000 1.152 289 H CB -1.713 28.082 29.762 0.054 0.000 1.278 289 H HN 1.044 nan 8.280 nan 0.000 0.339 290 G N 0.221 108.956 108.800 -0.109 0.000 2.155 290 G HA2 -0.334 3.627 3.960 0.001 0.000 0.257 290 G HA3 -0.334 3.627 3.960 0.001 0.000 0.257 290 G C 0.252 174.927 174.900 -0.375 0.000 0.983 290 G CA 1.091 45.817 45.100 -0.624 0.000 0.676 290 G HN 0.811 nan 8.290 nan 0.000 0.528 291 K N -1.195 119.238 120.400 0.056 0.000 2.480 291 K HA 0.826 5.146 4.320 0.001 0.000 0.258 291 K C 0.504 177.284 176.600 0.300 0.000 0.990 291 K CA -0.575 55.813 56.287 0.169 0.000 0.857 291 K CB 2.045 34.609 32.500 0.106 0.000 1.384 291 K HN 1.718 nan 8.250 nan 0.000 0.446 292 G N 1.065 109.999 108.800 0.223 0.000 2.582 292 G HA2 -0.284 3.676 3.960 0.001 0.000 0.222 292 G HA3 -0.284 3.676 3.960 0.001 0.000 0.222 292 G C 0.239 175.245 174.900 0.176 0.000 1.311 292 G CA 0.025 45.234 45.100 0.181 0.000 0.915 292 G HN 0.858 nan 8.290 nan 0.000 0.528 293 K N -1.411 119.056 120.400 0.112 0.000 2.283 293 K HA 0.002 4.323 4.320 0.001 0.000 0.202 293 K C 2.255 178.873 176.600 0.030 0.000 1.048 293 K CA 2.419 58.747 56.287 0.068 0.000 0.948 293 K CB -0.443 32.082 32.500 0.041 0.000 0.742 293 K HN 0.918 nan 8.250 nan 0.000 0.458 294 T N -2.502 112.059 114.554 0.010 0.000 3.007 294 T HA -0.089 4.261 4.350 0.001 0.000 0.270 294 T C 0.769 175.233 174.700 -0.392 0.000 1.107 294 T CA 0.386 62.376 62.100 -0.184 0.000 1.118 294 T CB -0.355 68.379 68.868 -0.223 0.000 0.889 294 T HN 0.520 nan 8.240 nan 0.000 0.506 295 W N 1.032 122.347 121.300 0.024 0.000 2.966 295 W HA 0.593 5.253 4.660 0.001 0.000 0.406 295 W C 1.420 177.930 176.519 -0.015 0.000 1.027 295 W CA -0.523 56.830 57.345 0.014 0.000 1.930 295 W CB 0.106 29.597 29.460 0.051 0.000 1.144 295 W HN 0.347 nan 8.180 nan 0.000 0.626 296 G N 1.471 110.342 108.800 0.117 0.000 2.160 296 G HA2 -0.339 3.621 3.960 0.001 0.000 0.251 296 G HA3 -0.339 3.621 3.960 0.001 0.000 0.251 296 G C 0.178 175.124 174.900 0.076 0.000 1.008 296 G CA 0.256 45.393 45.100 0.062 0.000 0.724 296 G HN 0.339 nan 8.290 nan 0.000 0.514 297 D N -0.400 120.069 120.400 0.114 0.000 2.723 297 D HA -0.157 4.484 4.640 0.001 0.000 0.236 297 D C 0.522 176.862 176.300 0.067 0.000 1.138 297 D CA 2.003 56.057 54.000 0.090 0.000 0.676 297 D CB -1.105 39.730 40.800 0.059 0.000 1.069 297 D HN 1.169 nan 8.370 nan 0.000 0.430 298 E N -1.119 119.129 120.200 0.080 0.000 2.413 298 E HA 0.477 4.827 4.350 0.001 0.000 0.277 298 E C -0.970 175.635 176.600 0.008 0.000 0.958 298 E CA -1.138 55.281 56.400 0.032 0.000 0.779 298 E CB 1.559 31.264 29.700 0.008 0.000 1.278 298 E HN -0.022 nan 8.360 nan 0.000 0.456 299 L N 2.465 123.670 121.223 -0.029 0.000 2.385 299 L HA 0.253 4.594 4.340 0.001 0.000 0.281 299 L C -0.428 176.342 176.870 -0.168 0.000 1.106 299 L CA -0.194 54.603 54.840 -0.072 0.000 0.856 299 L CB 0.021 42.057 42.059 -0.038 0.000 1.186 299 L HN 0.413 nan 8.230 nan 0.000 0.453 300 K N 4.407 124.592 120.400 -0.359 0.000 2.180 300 K HA 0.148 4.469 4.320 0.001 0.000 0.251 300 K C -0.238 176.057 176.600 -0.509 0.000 1.014 300 K CA -0.210 55.772 56.287 -0.508 0.000 0.913 300 K CB 0.270 32.282 32.500 -0.812 0.000 1.008 300 K HN 0.472 nan 8.250 nan 0.000 0.490 301 K N 2.306 122.487 120.400 -0.365 0.000 2.219 301 K HA 0.132 4.453 4.320 0.001 0.000 0.280 301 K C -0.594 175.858 176.600 -0.247 0.000 1.104 301 K CA -0.032 56.116 56.287 -0.231 0.000 0.925 301 K CB -0.119 32.299 32.500 -0.136 0.000 1.261 301 K HN 0.347 nan 8.250 nan 0.000 0.445 302 Y N 1.306 121.561 120.300 -0.076 0.000 2.359 302 Y HA 0.102 4.653 4.550 0.001 0.000 0.334 302 Y C 0.560 176.433 175.900 -0.043 0.000 1.058 302 Y CA -0.872 57.185 58.100 -0.072 0.000 1.244 302 Y CB 0.932 39.324 38.460 -0.114 0.000 1.187 302 Y HN 0.183 nan 8.280 nan 0.000 0.510 303 V N 4.617 124.612 119.914 0.135 0.000 2.439 303 V HA 0.284 4.405 4.120 0.001 0.000 0.282 303 V C -0.371 175.775 176.094 0.087 0.000 1.039 303 V CA -0.707 61.643 62.300 0.084 0.000 0.913 303 V CB 1.367 33.224 31.823 0.057 0.000 0.983 303 V HN 0.731 nan 8.190 nan 0.000 0.460 304 Q N 4.325 124.155 119.800 0.050 0.000 2.304 304 Q HA 0.591 4.932 4.340 0.001 0.000 0.270 304 Q C -1.565 174.445 176.000 0.017 0.000 1.035 304 Q CA -0.567 55.250 55.803 0.025 0.000 0.781 304 Q CB 1.980 30.708 28.738 -0.016 0.000 1.261 304 Q HN 0.757 nan 8.270 nan 0.000 0.444 305 I N 3.568 124.150 120.570 0.020 0.000 2.312 305 I HA 0.435 4.606 4.170 0.001 0.000 0.290 305 I C -0.604 175.522 176.117 0.015 0.000 1.008 305 I CA -0.317 60.994 61.300 0.018 0.000 1.226 305 I CB 1.253 39.268 38.000 0.024 0.000 1.371 305 I HN 0.564 nan 8.210 nan 0.000 0.468 306 D N 4.998 125.405 120.400 0.011 0.000 2.803 306 D HA 0.215 4.856 4.640 0.001 0.000 0.218 306 D C 0.192 176.499 176.300 0.011 0.000 1.245 306 D CA -0.504 53.501 54.000 0.008 0.000 0.821 306 D CB 2.757 43.553 40.800 -0.008 0.000 1.626 306 D HN 0.438 nan 8.370 nan 0.000 0.487 307 I N 1.582 122.162 120.570 0.017 0.000 2.546 307 I HA -0.117 4.054 4.170 0.001 0.000 0.255 307 I C 0.701 176.823 176.117 0.009 0.000 1.163 307 I CA 0.916 62.228 61.300 0.020 0.000 1.457 307 I CB 0.264 38.284 38.000 0.034 0.000 1.092 307 I HN 0.230 nan 8.210 nan 0.000 0.434 308 Q N 0.415 120.215 119.800 -0.001 0.000 2.337 308 Q HA 0.309 4.650 4.340 0.001 0.000 0.255 308 Q C 0.837 176.831 176.000 -0.009 0.000 0.997 308 Q CA 0.449 56.247 55.803 -0.008 0.000 0.925 308 Q CB 1.409 30.135 28.738 -0.020 0.000 1.212 308 Q HN 0.369 nan 8.270 nan 0.000 0.436 309 A N 4.285 127.102 122.820 -0.005 0.000 1.902 309 A HA -0.175 4.146 4.320 0.001 0.000 0.217 309 A C 1.389 178.967 177.584 -0.011 0.000 1.181 309 A CA 1.763 53.797 52.037 -0.006 0.000 0.623 309 A CB -0.516 18.483 19.000 -0.002 0.000 0.818 309 A HN 0.892 nan 8.150 nan 0.000 0.443 310 N N -0.381 118.311 118.700 -0.013 0.000 2.398 310 N HA -0.051 4.690 4.740 0.001 0.000 0.188 310 N C 0.988 176.485 175.510 -0.022 0.000 1.122 310 N CA 1.115 54.156 53.050 -0.016 0.000 0.866 310 N CB 0.004 38.483 38.487 -0.013 0.000 0.970 310 N HN 0.414 nan 8.380 nan 0.000 0.462 311 E N 0.506 120.691 120.200 -0.026 0.000 2.204 311 E HA 0.013 4.364 4.350 0.001 0.000 0.194 311 E C 0.432 177.007 176.600 -0.042 0.000 0.989 311 E CA 0.475 56.855 56.400 -0.034 0.000 0.824 311 E CB -0.112 29.565 29.700 -0.038 0.000 0.756 311 E HN 0.271 nan 8.360 nan 0.000 0.477 312 M N 1.348 120.927 119.600 -0.036 0.000 2.249 312 M HA -0.000 4.480 4.480 0.001 0.000 0.340 312 M C -0.045 176.231 176.300 -0.041 0.000 1.166 312 M CA 0.664 55.939 55.300 -0.040 0.000 1.115 312 M CB 0.146 32.730 32.600 -0.026 0.000 1.606 312 M HN 0.012 nan 8.290 nan 0.000 0.448 313 D N 0.125 120.494 120.400 -0.052 0.000 2.983 313 D HA -0.162 4.479 4.640 0.001 0.000 0.225 313 D C 1.179 177.452 176.300 -0.046 0.000 1.174 313 D CA 1.341 55.313 54.000 -0.046 0.000 0.831 313 D CB -1.281 39.501 40.800 -0.029 0.000 1.104 313 D HN 0.829 nan 8.370 nan 0.000 0.421 314 S N -1.509 114.160 115.700 -0.051 0.000 2.423 314 S HA -0.088 4.382 4.470 0.001 0.000 0.231 314 S C 1.468 176.047 174.600 -0.036 0.000 1.014 314 S CA 1.063 59.240 58.200 -0.037 0.000 0.965 314 S CB 0.438 63.620 63.200 -0.031 0.000 0.785 314 S HN 0.392 nan 8.310 nan 0.000 0.495 315 N N -0.648 118.019 118.700 -0.055 0.000 2.631 315 N HA 0.186 4.927 4.740 0.001 0.000 0.255 315 N C -0.327 175.145 175.510 -0.064 0.000 1.037 315 N CA 0.153 53.176 53.050 -0.046 0.000 0.919 315 N CB 0.654 39.131 38.487 -0.017 0.000 1.708 315 N HN 0.274 nan 8.380 nan 0.000 0.530 316 Q N 0.859 120.595 119.800 -0.107 0.000 2.451 316 Q HA 0.495 4.836 4.340 0.001 0.000 0.281 316 Q C -2.735 173.236 176.000 -0.049 0.000 1.099 316 Q CA -1.696 54.065 55.803 -0.071 0.000 0.806 316 Q CB 2.145 30.842 28.738 -0.068 0.000 1.419 316 Q HN 0.010 nan 8.270 nan 0.000 0.427 317 P HA 0.060 nan 4.420 nan 0.000 0.263 317 P C -0.567 176.760 177.300 0.045 0.000 1.195 317 P CA 0.221 63.326 63.100 0.008 0.000 0.762 317 P CB 0.311 32.018 31.700 0.011 0.000 0.799 318 I N 3.016 123.599 120.570 0.021 0.000 2.304 318 I HA 0.172 4.343 4.170 0.001 0.000 0.291 318 I C 1.401 177.542 176.117 0.040 0.000 1.018 318 I CA -0.432 60.896 61.300 0.047 0.000 1.260 318 I CB 0.661 38.661 38.000 0.000 0.000 1.390 318 I HN 0.390 nan 8.210 nan 0.000 0.475 319 A N 5.750 128.601 122.820 0.052 0.000 1.897 319 A HA 0.227 4.547 4.320 0.001 0.000 0.215 319 A C 1.234 178.827 177.584 0.016 0.000 1.181 319 A CA 1.154 53.203 52.037 0.020 0.000 0.620 319 A CB 0.088 19.089 19.000 0.002 0.000 0.821 319 A HN 0.723 nan 8.150 nan 0.000 0.443 320 A N 0.735 123.571 122.820 0.025 0.000 2.802 320 A HA 0.593 4.914 4.320 0.001 0.000 0.344 320 A C -2.915 174.681 177.584 0.021 0.000 1.215 320 A CA -1.562 50.486 52.037 0.019 0.000 0.821 320 A CB 0.294 19.305 19.000 0.018 0.000 1.099 320 A HN 0.206 nan 8.150 nan 0.000 0.479 321 P HA 0.251 nan 4.420 nan 0.000 0.276 321 P C -0.455 176.849 177.300 0.008 0.000 1.253 321 P CA 0.152 63.257 63.100 0.008 0.000 0.766 321 P CB 1.446 33.147 31.700 0.001 0.000 0.845 322 V N 5.500 125.420 119.914 0.010 0.000 2.304 322 V HA 0.157 4.278 4.120 0.001 0.000 0.278 322 V C 0.363 176.463 176.094 0.009 0.000 1.018 322 V CA -0.708 61.598 62.300 0.010 0.000 0.814 322 V CB 1.729 33.560 31.823 0.014 0.000 1.021 322 V HN 0.256 nan 8.190 nan 0.000 0.440 323 V N 4.735 124.654 119.914 0.008 0.000 2.383 323 V HA 0.956 5.077 4.120 0.001 0.000 0.275 323 V C 0.737 176.838 176.094 0.012 0.000 1.036 323 V CA 0.522 62.827 62.300 0.008 0.000 0.889 323 V CB 0.850 32.676 31.823 0.005 0.000 0.985 323 V HN 1.075 nan 8.190 nan 0.000 0.459 324 G N 3.938 112.748 108.800 0.016 0.000 2.313 324 G HA2 0.235 4.196 3.960 0.001 0.000 0.296 324 G HA3 0.235 4.196 3.960 0.001 0.000 0.296 324 G C -1.464 173.452 174.900 0.027 0.000 1.356 324 G CA -0.553 44.559 45.100 0.020 0.000 0.833 324 G HN 0.715 nan 8.290 nan 0.000 0.552 325 D N -0.500 119.918 120.400 0.031 0.000 2.345 325 D HA 0.195 4.836 4.640 0.001 0.000 0.247 325 D C 1.191 177.511 176.300 0.033 0.000 1.108 325 D CA -0.539 53.485 54.000 0.040 0.000 0.894 325 D CB 1.929 42.754 40.800 0.042 0.000 1.203 325 D HN 0.270 nan 8.370 nan 0.000 0.430 326 I N 1.594 122.189 120.570 0.040 0.000 2.264 326 I HA -0.266 3.905 4.170 0.001 0.000 0.248 326 I C 2.700 178.827 176.117 0.016 0.000 1.111 326 I CA 1.092 62.410 61.300 0.031 0.000 1.382 326 I CB -0.247 37.778 38.000 0.042 0.000 1.060 326 I HN 0.516 nan 8.210 nan 0.000 0.418 327 K N 0.497 120.903 120.400 0.011 0.000 2.026 327 K HA -0.177 4.143 4.320 0.001 0.000 0.208 327 K C 2.297 178.898 176.600 0.001 0.000 1.048 327 K CA 1.859 58.145 56.287 -0.001 0.000 0.929 327 K CB -0.017 32.478 32.500 -0.009 0.000 0.713 327 K HN 0.191 nan 8.250 nan 0.000 0.439 328 S N 0.512 116.216 115.700 0.007 0.000 2.356 328 S HA -0.145 4.326 4.470 0.001 0.000 0.223 328 S C 2.023 176.628 174.600 0.007 0.000 1.032 328 S CA 1.263 59.467 58.200 0.007 0.000 1.005 328 S CB -0.282 62.924 63.200 0.011 0.000 0.867 328 S HN 0.521 nan 8.310 nan 0.000 0.449 329 A N 1.141 123.967 122.820 0.010 0.000 1.858 329 A HA -0.062 4.259 4.320 0.001 0.000 0.216 329 A C 2.355 179.944 177.584 0.008 0.000 1.190 329 A CA 1.678 53.721 52.037 0.011 0.000 0.617 329 A CB -1.001 18.008 19.000 0.015 0.000 0.827 329 A HN 0.342 nan 8.150 nan 0.000 0.443 330 V N -0.295 119.622 119.914 0.006 0.000 2.343 330 V HA -0.212 3.908 4.120 0.001 0.000 0.247 330 V C 2.798 178.891 176.094 -0.002 0.000 1.051 330 V CA 2.247 64.548 62.300 0.001 0.000 1.036 330 V CB -0.832 30.988 31.823 -0.006 0.000 0.654 330 V HN 0.676 nan 8.190 nan 0.000 0.451 331 S N -0.341 115.358 115.700 -0.002 0.000 2.370 331 S HA -0.184 4.287 4.470 0.001 0.000 0.226 331 S C 1.935 176.535 174.600 0.000 0.000 1.033 331 S CA 1.826 60.025 58.200 -0.003 0.000 1.011 331 S CB -0.298 62.900 63.200 -0.003 0.000 0.852 331 S HN 0.520 nan 8.310 nan 0.000 0.457 332 L N 0.463 121.687 121.223 0.003 0.000 2.072 332 L HA -0.014 4.327 4.340 0.001 0.000 0.205 332 L C 2.455 179.328 176.870 0.005 0.000 1.079 332 L CA 0.752 55.594 54.840 0.004 0.000 0.752 332 L CB -0.454 41.608 42.059 0.005 0.000 0.906 332 L HN 0.349 nan 8.230 nan 0.000 0.436 333 L N -0.015 121.212 121.223 0.006 0.000 2.083 333 L HA -0.181 4.160 4.340 0.001 0.000 0.209 333 L C 2.667 179.541 176.870 0.007 0.000 1.083 333 L CA 1.660 56.504 54.840 0.008 0.000 0.752 333 L CB -0.519 41.546 42.059 0.010 0.000 0.899 333 L HN 0.084 nan 8.230 nan 0.000 0.433 334 R N -0.416 120.087 120.500 0.004 0.000 2.070 334 R HA -0.161 4.180 4.340 0.001 0.000 0.233 334 R C 2.242 178.545 176.300 0.005 0.000 1.137 334 R CA 1.899 58.001 56.100 0.004 0.000 0.945 334 R CB -0.297 30.003 30.300 -0.001 0.000 0.845 334 R HN 0.368 nan 8.270 nan 0.000 0.430 335 K N 0.101 120.503 120.400 0.004 0.000 2.147 335 K HA -0.076 4.245 4.320 0.001 0.000 0.205 335 K C 2.058 178.661 176.600 0.005 0.000 1.049 335 K CA 1.269 57.559 56.287 0.004 0.000 0.936 335 K CB -0.082 32.420 32.500 0.003 0.000 0.722 335 K HN 0.161 nan 8.250 nan 0.000 0.446 336 A N 0.984 123.808 122.820 0.006 0.000 1.969 336 A HA -0.056 4.264 4.320 0.001 0.000 0.218 336 A C 1.874 179.463 177.584 0.008 0.000 1.169 336 A CA 1.095 53.136 52.037 0.007 0.000 0.635 336 A CB -0.265 18.739 19.000 0.007 0.000 0.810 336 A HN 0.173 nan 8.150 nan 0.000 0.445 337 L N -1.159 120.069 121.223 0.009 0.000 2.607 337 L HA 0.141 4.482 4.340 0.001 0.000 0.228 337 L C 0.597 177.474 176.870 0.012 0.000 1.123 337 L CA -0.288 54.559 54.840 0.012 0.000 0.890 337 L CB -0.069 41.999 42.059 0.015 0.000 1.103 337 L HN 0.102 nan 8.230 nan 0.000 0.468 338 K N 0.963 121.369 120.400 0.010 0.000 2.491 338 K HA 0.143 4.464 4.320 0.001 0.000 0.279 338 K C 1.204 177.811 176.600 0.011 0.000 1.026 338 K CA 1.205 57.498 56.287 0.010 0.000 1.070 338 K CB 0.117 32.622 32.500 0.008 0.000 0.887 338 K HN 0.235 nan 8.250 nan 0.000 0.481 339 G N 1.976 110.784 108.800 0.013 0.000 2.179 339 G HA2 -0.302 3.659 3.960 0.001 0.000 0.260 339 G HA3 -0.302 3.659 3.960 0.001 0.000 0.260 339 G C 0.241 175.150 174.900 0.015 0.000 0.977 339 G CA 0.117 45.225 45.100 0.013 0.000 0.641 339 G HN 0.927 nan 8.290 nan 0.000 0.533 340 A N 0.722 123.552 122.820 0.016 0.000 2.445 340 A HA 0.644 4.965 4.320 0.001 0.000 0.242 340 A C -0.906 176.691 177.584 0.022 0.000 1.075 340 A CA -0.326 51.721 52.037 0.017 0.000 0.777 340 A CB -0.059 18.951 19.000 0.017 0.000 1.013 340 A HN 0.261 nan 8.150 nan 0.000 0.493 341 P HA 0.109 nan 4.420 nan 0.000 0.268 341 P C -0.165 177.157 177.300 0.037 0.000 1.208 341 P CA 0.085 63.202 63.100 0.028 0.000 0.777 341 P CB 0.400 32.116 31.700 0.026 0.000 0.875 342 K N 0.962 121.389 120.400 0.045 0.000 2.120 342 K HA 0.466 4.786 4.320 0.001 0.000 0.245 342 K C 0.361 177.005 176.600 0.073 0.000 1.024 342 K CA -0.622 55.701 56.287 0.060 0.000 0.906 342 K CB 0.366 32.904 32.500 0.063 0.000 1.051 342 K HN 0.535 nan 8.250 nan 0.000 0.491 343 A N 1.424 124.304 122.820 0.099 0.000 2.507 343 A HA -0.073 4.248 4.320 0.001 0.000 0.235 343 A C 0.030 177.698 177.584 0.141 0.000 1.070 343 A CA -0.114 52.001 52.037 0.130 0.000 0.768 343 A CB -0.033 19.085 19.000 0.197 0.000 1.011 343 A HN 0.752 nan 8.150 nan 0.000 0.502 344 D N 1.213 121.702 120.400 0.149 0.000 2.586 344 D HA 0.173 4.814 4.640 0.001 0.000 0.234 344 D C 1.226 177.635 176.300 0.182 0.000 1.132 344 D CA 1.070 55.160 54.000 0.149 0.000 0.860 344 D CB 0.651 41.538 40.800 0.145 0.000 1.159 344 D HN 0.567 nan 8.370 nan 0.000 0.490 345 A N 4.135 127.029 122.820 0.123 0.000 2.015 345 A HA -0.166 4.155 4.320 0.001 0.000 0.219 345 A C 1.767 179.411 177.584 0.100 0.000 1.163 345 A CA 1.565 53.660 52.037 0.098 0.000 0.646 345 A CB -0.423 18.617 19.000 0.065 0.000 0.806 345 A HN 0.791 nan 8.150 nan 0.000 0.448 346 E N -1.687 118.590 120.200 0.128 0.000 2.442 346 E HA -0.092 4.258 4.350 0.001 0.000 0.195 346 E C 1.735 178.458 176.600 0.205 0.000 1.030 346 E CA 0.003 56.479 56.400 0.126 0.000 0.869 346 E CB -0.329 29.437 29.700 0.110 0.000 0.857 346 E HN 0.840 nan 8.360 nan 0.000 0.505 347 W N 2.848 124.177 121.300 0.048 0.000 2.501 347 W HA -0.161 4.499 4.660 0.001 0.000 0.309 347 W C 1.962 178.521 176.519 0.066 0.000 1.165 347 W CA 2.187 59.571 57.345 0.065 0.000 1.381 347 W CB -0.272 29.219 29.460 0.052 0.000 1.142 347 W HN 0.200 nan 8.180 nan 0.000 0.509 348 T N -1.179 113.378 114.554 0.005 0.000 2.759 348 T HA -0.140 4.211 4.350 0.001 0.000 0.269 348 T C 1.988 176.612 174.700 -0.126 0.000 1.042 348 T CA 1.831 63.863 62.100 -0.114 0.000 1.140 348 T CB -1.353 67.534 68.868 0.032 0.000 0.864 348 T HN 0.168 nan 8.240 nan 0.000 0.455 349 G N 1.317 110.085 108.800 -0.053 0.000 2.418 349 G HA2 0.079 4.040 3.960 0.001 0.000 0.217 349 G HA3 0.079 4.040 3.960 0.001 0.000 0.217 349 G C 1.955 176.794 174.900 -0.101 0.000 1.158 349 G CA 0.875 45.942 45.100 -0.056 0.000 0.771 349 G HN 0.758 nan 8.290 nan 0.000 0.545 350 A N 0.593 123.348 122.820 -0.108 0.000 1.902 350 A HA 0.078 4.399 4.320 0.001 0.000 0.217 350 A C 2.437 179.870 177.584 -0.251 0.000 1.181 350 A CA 1.294 53.248 52.037 -0.138 0.000 0.623 350 A CB -0.395 18.587 19.000 -0.030 0.000 0.818 350 A HN 0.354 nan 8.150 nan 0.000 0.443 351 L N -1.045 119.969 121.223 -0.349 0.000 2.093 351 L HA -0.161 4.179 4.340 0.001 0.000 0.208 351 L C 2.604 179.329 176.870 -0.242 0.000 1.085 351 L CA 1.762 56.390 54.840 -0.353 0.000 0.755 351 L CB -0.445 41.320 42.059 -0.491 0.000 0.904 351 L HN 0.371 nan 8.230 nan 0.000 0.435 352 K N 0.974 121.257 120.400 -0.196 0.000 2.057 352 K HA -0.120 4.201 4.320 0.001 0.000 0.207 352 K C 2.047 178.570 176.600 -0.129 0.000 1.049 352 K CA 1.607 57.812 56.287 -0.137 0.000 0.931 352 K CB -0.363 32.078 32.500 -0.099 0.000 0.714 352 K HN 0.188 nan 8.250 nan 0.000 0.440 353 A N 0.591 123.330 122.820 -0.135 0.000 1.908 353 A HA -0.193 4.127 4.320 0.001 0.000 0.218 353 A C 2.018 179.510 177.584 -0.152 0.000 1.181 353 A CA 2.088 54.048 52.037 -0.128 0.000 0.627 353 A CB -0.505 18.421 19.000 -0.124 0.000 0.818 353 A HN 0.334 nan 8.150 nan 0.000 0.445 354 K N -0.653 119.625 120.400 -0.204 0.000 2.057 354 K HA -0.006 4.315 4.320 0.001 0.000 0.206 354 K C 1.834 178.339 176.600 -0.159 0.000 1.050 354 K CA 1.241 57.396 56.287 -0.220 0.000 0.935 354 K CB -0.433 31.879 32.500 -0.313 0.000 0.715 354 K HN 0.251 nan 8.250 nan 0.000 0.439 355 V N 1.724 121.550 119.914 -0.148 0.000 2.261 355 V HA -0.293 3.828 4.120 0.001 0.000 0.246 355 V C 1.476 177.514 176.094 -0.093 0.000 1.047 355 V CA 2.092 64.322 62.300 -0.118 0.000 1.015 355 V CB -0.470 31.281 31.823 -0.121 0.000 0.642 355 V HN 0.333 nan 8.190 nan 0.000 0.446 356 D N 0.601 120.947 120.400 -0.090 0.000 2.106 356 D HA -0.145 4.496 4.640 0.001 0.000 0.191 356 D C 2.178 178.438 176.300 -0.068 0.000 0.997 356 D CA 1.784 55.742 54.000 -0.071 0.000 0.834 356 D CB -0.795 39.964 40.800 -0.068 0.000 0.956 356 D HN 0.460 nan 8.370 nan 0.000 0.448 357 G N 0.637 109.389 108.800 -0.080 0.000 2.421 357 G HA2 -0.264 3.696 3.960 0.001 0.000 0.216 357 G HA3 -0.264 3.696 3.960 0.001 0.000 0.216 357 G C 1.608 176.469 174.900 -0.066 0.000 1.171 357 G CA 0.589 45.644 45.100 -0.074 0.000 0.775 357 G HN 0.168 nan 8.290 nan 0.000 0.543 358 N N 0.630 119.285 118.700 -0.075 0.000 2.244 358 N HA -0.027 4.714 4.740 0.001 0.000 0.183 358 N C 2.100 177.581 175.510 -0.049 0.000 1.016 358 N CA 0.805 53.818 53.050 -0.063 0.000 0.866 358 N CB -0.192 38.252 38.487 -0.071 0.000 0.980 358 N HN 0.374 nan 8.380 nan 0.000 0.430 359 K N 0.743 121.113 120.400 -0.050 0.000 2.062 359 K HA 0.099 4.420 4.320 0.001 0.000 0.205 359 K C 2.052 178.634 176.600 -0.030 0.000 1.051 359 K CA 0.957 57.221 56.287 -0.038 0.000 0.941 359 K CB -0.089 32.387 32.500 -0.040 0.000 0.719 359 K HN 0.085 nan 8.250 nan 0.000 0.440 360 A N 1.735 124.535 122.820 -0.034 0.000 1.940 360 A HA -0.238 4.082 4.320 0.001 0.000 0.219 360 A C 1.995 179.564 177.584 -0.024 0.000 1.176 360 A CA 1.713 53.733 52.037 -0.028 0.000 0.631 360 A CB -0.313 18.668 19.000 -0.032 0.000 0.814 360 A HN 0.179 nan 8.150 nan 0.000 0.446 361 K N -1.204 119.179 120.400 -0.028 0.000 2.062 361 K HA -0.027 4.294 4.320 0.001 0.000 0.205 361 K C 1.864 178.455 176.600 -0.016 0.000 1.051 361 K CA 1.128 57.401 56.287 -0.023 0.000 0.941 361 K CB -0.214 32.268 32.500 -0.029 0.000 0.719 361 K HN 0.376 nan 8.250 nan 0.000 0.440 362 L N 0.654 121.867 121.223 -0.016 0.000 2.093 362 L HA -0.033 4.308 4.340 0.001 0.000 0.208 362 L C 2.017 178.885 176.870 -0.002 0.000 1.085 362 L CA 1.787 56.622 54.840 -0.008 0.000 0.755 362 L CB -0.630 41.423 42.059 -0.010 0.000 0.904 362 L HN 0.131 nan 8.230 nan 0.000 0.435 363 A N -0.469 122.348 122.820 -0.006 0.000 1.978 363 A HA -0.098 4.222 4.320 0.001 0.000 0.220 363 A C 2.335 179.918 177.584 -0.001 0.000 1.170 363 A CA 1.519 53.554 52.037 -0.003 0.000 0.636 363 A CB -1.544 17.452 19.000 -0.007 0.000 0.810 363 A HN 0.530 nan 8.150 nan 0.000 0.448 364 G N -0.356 108.441 108.800 -0.004 0.000 2.422 364 G HA2 -0.227 3.734 3.960 0.001 0.000 0.218 364 G HA3 -0.227 3.734 3.960 0.001 0.000 0.218 364 G C 1.675 176.576 174.900 0.002 0.000 1.146 364 G CA 1.100 46.199 45.100 -0.003 0.000 0.769 364 G HN 0.592 nan 8.290 nan 0.000 0.547 365 K N -0.398 120.005 120.400 0.004 0.000 2.155 365 K HA 0.168 4.489 4.320 0.001 0.000 0.203 365 K C 2.576 179.185 176.600 0.014 0.000 1.052 365 K CA 0.726 57.019 56.287 0.011 0.000 0.948 365 K CB -0.156 32.354 32.500 0.016 0.000 0.728 365 K HN 0.275 nan 8.250 nan 0.000 0.448 366 M N 0.540 120.148 119.600 0.013 0.000 2.296 366 M HA -0.103 4.378 4.480 0.001 0.000 0.265 366 M C 2.078 178.384 176.300 0.010 0.000 1.064 366 M CA 1.552 56.862 55.300 0.015 0.000 1.109 366 M CB -0.366 32.244 32.600 0.016 0.000 1.396 366 M HN 0.233 nan 8.290 nan 0.000 0.430 367 T N -1.988 112.570 114.554 0.007 0.000 3.081 367 T HA 0.359 4.709 4.350 0.001 0.000 0.255 367 T C 0.790 175.492 174.700 0.003 0.000 1.113 367 T CA 0.083 62.186 62.100 0.004 0.000 1.082 367 T CB -0.234 68.635 68.868 0.003 0.000 0.939 367 T HN 0.241 nan 8.240 nan 0.000 0.506 368 A N 1.575 124.398 122.820 0.004 0.000 2.483 368 A HA 0.383 4.704 4.320 0.001 0.000 0.238 368 A C 0.125 177.710 177.584 0.001 0.000 1.070 368 A CA -0.440 51.598 52.037 0.003 0.000 0.770 368 A CB 0.074 19.077 19.000 0.005 0.000 1.008 368 A HN 0.641 nan 8.150 nan 0.000 0.497 369 E N 0.487 120.687 120.200 -0.000 0.000 2.266 369 E HA 0.498 4.849 4.350 0.001 0.000 0.277 369 E C -0.043 176.555 176.600 -0.004 0.000 1.018 369 E CA -0.290 56.108 56.400 -0.003 0.000 0.840 369 E CB 1.324 31.022 29.700 -0.002 0.000 1.082 369 E HN 0.757 nan 8.360 nan 0.000 0.395 370 T N -0.419 114.130 114.554 -0.007 0.000 2.901 370 T HA 0.519 4.870 4.350 0.001 0.000 0.293 370 T C -2.572 172.122 174.700 -0.010 0.000 1.084 370 T CA -2.244 59.851 62.100 -0.009 0.000 1.008 370 T CB 1.174 70.033 68.868 -0.015 0.000 1.170 370 T HN 0.087 nan 8.240 nan 0.000 0.509 371 P HA 0.226 nan 4.420 nan 0.000 0.269 371 P C -0.080 177.212 177.300 -0.013 0.000 1.217 371 P CA -0.323 62.772 63.100 -0.009 0.000 0.783 371 P CB 0.232 31.928 31.700 -0.008 0.000 0.898 372 S N 0.893 116.586 115.700 -0.011 0.000 2.544 372 S HA 0.321 4.791 4.470 0.001 0.000 0.290 372 S C 1.374 175.965 174.600 -0.014 0.000 1.276 372 S CA 0.802 58.995 58.200 -0.012 0.000 1.075 372 S CB -1.293 61.902 63.200 -0.008 0.000 0.849 372 S HN 0.897 nan 8.310 nan 0.000 0.494 373 G N 4.398 113.187 108.800 -0.018 0.000 2.148 373 G HA2 -0.213 3.748 3.960 0.001 0.000 0.254 373 G HA3 -0.213 3.748 3.960 0.001 0.000 0.254 373 G C 0.190 175.074 174.900 -0.027 0.000 0.981 373 G CA 0.511 45.599 45.100 -0.021 0.000 0.670 373 G HN 0.709 nan 8.290 nan 0.000 0.528 374 M N 0.396 119.978 119.600 -0.030 0.000 3.402 374 M HA 0.390 4.871 4.480 0.001 0.000 0.372 374 M C 0.616 176.887 176.300 -0.047 0.000 1.610 374 M CA -0.198 55.081 55.300 -0.035 0.000 0.650 374 M CB 0.551 33.139 32.600 -0.020 0.000 1.421 374 M HN 0.175 nan 8.290 nan 0.000 0.493 375 M N 1.656 121.216 119.600 -0.067 0.000 2.245 375 M HA 0.108 4.588 4.480 0.001 0.000 0.330 375 M C 0.515 176.743 176.300 -0.120 0.000 1.098 375 M CA 0.376 55.627 55.300 -0.082 0.000 1.172 375 M CB 0.375 32.919 32.600 -0.094 0.000 1.467 375 M HN 0.388 nan 8.290 nan 0.000 0.454 376 N N 0.268 118.910 118.700 -0.095 0.000 2.530 376 N HA 0.187 4.928 4.740 0.001 0.000 0.283 376 N C -0.165 175.265 175.510 -0.134 0.000 1.238 376 N CA -0.407 52.583 53.050 -0.100 0.000 0.971 376 N CB 0.203 38.696 38.487 0.009 0.000 1.195 376 N HN 0.492 nan 8.380 nan 0.000 0.583 377 Y N -0.922 119.383 120.300 0.009 0.000 2.373 377 Y HA 0.018 4.569 4.550 0.001 0.000 0.293 377 Y C 2.307 178.210 175.900 0.006 0.000 1.129 377 Y CA 1.038 59.143 58.100 0.009 0.000 1.226 377 Y CB -0.043 38.425 38.460 0.013 0.000 1.000 377 Y HN 0.471 nan 8.280 nan 0.000 0.549 378 S N 0.398 116.179 115.700 0.135 0.000 2.345 378 S HA -0.166 4.305 4.470 0.001 0.000 0.219 378 S C 1.928 176.555 174.600 0.045 0.000 1.031 378 S CA 1.425 59.672 58.200 0.079 0.000 0.984 378 S CB -0.440 62.795 63.200 0.058 0.000 0.874 378 S HN 0.671 nan 8.310 nan 0.000 0.451 379 N N 2.162 120.876 118.700 0.024 0.000 2.216 379 N HA -0.074 4.667 4.740 0.001 0.000 0.183 379 N C 1.643 177.151 175.510 -0.003 0.000 1.017 379 N CA 1.752 54.806 53.050 0.008 0.000 0.861 379 N CB -1.002 37.484 38.487 -0.001 0.000 0.986 379 N HN 0.448 nan 8.380 nan 0.000 0.428 380 S N 1.410 117.099 115.700 -0.018 0.000 2.343 380 S HA -0.055 4.416 4.470 0.001 0.000 0.219 380 S C 2.113 176.710 174.600 -0.005 0.000 1.033 380 S CA 0.962 59.143 58.200 -0.033 0.000 1.014 380 S CB -1.032 62.121 63.200 -0.080 0.000 0.915 380 S HN 0.296 nan 8.310 nan 0.000 0.435 381 L N 1.642 122.882 121.223 0.027 0.000 2.291 381 L HA 0.140 4.481 4.340 0.001 0.000 0.214 381 L C 2.876 179.771 176.870 0.042 0.000 1.120 381 L CA 0.680 55.548 54.840 0.046 0.000 0.799 381 L CB -0.976 41.133 42.059 0.083 0.000 0.925 381 L HN 0.548 nan 8.230 nan 0.000 0.446 382 G N -0.313 108.508 108.800 0.036 0.000 2.462 382 G HA2 -0.176 3.785 3.960 0.001 0.000 0.220 382 G HA3 -0.176 3.785 3.960 0.001 0.000 0.220 382 G C 1.550 176.472 174.900 0.037 0.000 1.121 382 G CA 0.784 45.904 45.100 0.033 0.000 0.758 382 G HN 0.210 nan 8.290 nan 0.000 0.559 383 V N 0.403 120.334 119.914 0.029 0.000 2.379 383 V HA -0.132 3.989 4.120 0.001 0.000 0.245 383 V C 2.980 179.113 176.094 0.065 0.000 1.044 383 V CA 1.374 63.694 62.300 0.034 0.000 1.036 383 V CB -0.122 31.700 31.823 -0.001 0.000 0.664 383 V HN 0.260 nan 8.190 nan 0.000 0.453 384 V N 0.399 120.343 119.914 0.048 0.000 2.427 384 V HA -0.250 3.870 4.120 0.001 0.000 0.248 384 V C 2.518 178.688 176.094 0.128 0.000 1.051 384 V CA 2.270 64.618 62.300 0.080 0.000 1.048 384 V CB -0.893 30.956 31.823 0.042 0.000 0.666 384 V HN 0.541 nan 8.190 nan 0.000 0.456 385 R N 0.561 121.113 120.500 0.087 0.000 2.103 385 R HA -0.235 4.105 4.340 0.001 0.000 0.234 385 R C 2.101 178.450 176.300 0.081 0.000 1.132 385 R CA 2.480 58.625 56.100 0.075 0.000 0.925 385 R CB -0.606 29.724 30.300 0.051 0.000 0.842 385 R HN 0.459 nan 8.270 nan 0.000 0.430 386 D N -0.271 120.177 120.400 0.079 0.000 2.123 386 D HA -0.200 4.440 4.640 0.001 0.000 0.196 386 D C 1.678 178.027 176.300 0.082 0.000 0.992 386 D CA 1.272 55.312 54.000 0.066 0.000 0.833 386 D CB -0.332 40.507 40.800 0.064 0.000 0.954 386 D HN 0.248 nan 8.370 nan 0.000 0.455 387 F N 0.928 120.876 119.950 -0.002 0.000 2.102 387 F HA -0.169 4.359 4.527 0.001 0.000 0.298 387 F C 2.279 178.080 175.800 0.002 0.000 1.105 387 F CA 1.117 59.115 58.000 -0.004 0.000 1.239 387 F CB -0.055 38.938 39.000 -0.011 0.000 0.991 387 F HN -0.178 nan 8.300 nan 0.000 0.474 388 M N -0.162 119.518 119.600 0.134 0.000 2.229 388 M HA -0.128 4.353 4.480 0.001 0.000 0.264 388 M C 2.277 178.554 176.300 -0.039 0.000 1.063 388 M CA 1.237 56.568 55.300 0.050 0.000 1.114 388 M CB -1.224 31.446 32.600 0.116 0.000 1.387 388 M HN 0.268 nan 8.290 nan 0.000 0.420 389 L N -0.447 120.758 121.223 -0.030 0.000 2.083 389 L HA -0.163 4.178 4.340 0.001 0.000 0.209 389 L C 2.573 179.391 176.870 -0.087 0.000 1.083 389 L CA 1.180 55.997 54.840 -0.039 0.000 0.752 389 L CB -0.718 41.330 42.059 -0.018 0.000 0.899 389 L HN 0.256 nan 8.230 nan 0.000 0.433 390 A N -0.552 122.172 122.820 -0.159 0.000 1.975 390 A HA -0.016 4.305 4.320 0.001 0.000 0.215 390 A C 0.652 178.070 177.584 -0.277 0.000 1.170 390 A CA 0.698 52.610 52.037 -0.207 0.000 0.656 390 A CB -0.207 18.648 19.000 -0.240 0.000 0.821 390 A HN 0.427 nan 8.150 nan 0.000 0.449 391 N N -0.160 118.304 118.700 -0.393 0.000 2.904 391 N HA 0.316 5.056 4.740 0.001 0.000 0.257 391 N C -2.531 172.893 175.510 -0.144 0.000 1.363 391 N CA -1.193 51.658 53.050 -0.332 0.000 0.856 391 N CB 1.487 39.610 38.487 -0.607 0.000 1.166 391 N HN 0.130 nan 8.380 nan 0.000 0.499 392 P HA -0.027 nan 4.420 nan 0.000 0.224 392 P C 0.155 177.456 177.300 0.000 0.000 1.157 392 P CA 0.774 63.860 63.100 -0.023 0.000 0.799 392 P CB 0.383 32.072 31.700 -0.018 0.000 0.809 393 D N 0.392 120.788 120.400 -0.007 0.000 3.032 393 D HA 0.186 4.827 4.640 0.001 0.000 0.241 393 D C -0.237 176.080 176.300 0.027 0.000 1.196 393 D CA 0.136 54.140 54.000 0.007 0.000 0.927 393 D CB -1.033 39.767 40.800 -0.000 0.000 1.129 393 D HN 0.155 nan 8.370 nan 0.000 0.458 394 I N -0.060 120.536 120.570 0.044 0.000 2.656 394 I HA 0.133 4.304 4.170 0.001 0.000 0.292 394 I C 0.012 176.172 176.117 0.071 0.000 1.144 394 I CA -0.809 60.533 61.300 0.070 0.000 1.038 394 I CB 2.253 40.323 38.000 0.116 0.000 1.244 394 I HN -0.265 nan 8.210 nan 0.000 0.420 395 S N 5.392 121.132 115.700 0.068 0.000 2.528 395 S HA 0.379 4.849 4.470 0.001 0.000 0.277 395 S C -0.425 174.225 174.600 0.084 0.000 1.297 395 S CA -0.360 57.881 58.200 0.069 0.000 1.052 395 S CB 0.792 64.027 63.200 0.058 0.000 0.917 395 S HN 0.358 nan 8.310 nan 0.000 0.492 396 L N 5.680 126.957 121.223 0.089 0.000 2.277 396 L HA 0.452 4.793 4.340 0.001 0.000 0.284 396 L C -0.756 176.178 176.870 0.106 0.000 1.028 396 L CA -0.312 54.584 54.840 0.092 0.000 0.835 396 L CB 0.680 42.792 42.059 0.089 0.000 1.215 396 L HN 0.404 nan 8.230 nan 0.000 0.425 397 V N 5.573 125.554 119.914 0.111 0.000 2.546 397 V HA 0.369 4.490 4.120 0.001 0.000 0.284 397 V C 0.053 176.204 176.094 0.095 0.000 1.050 397 V CA -0.451 61.933 62.300 0.140 0.000 0.981 397 V CB 1.339 33.254 31.823 0.153 0.000 0.990 397 V HN 0.880 nan 8.190 nan 0.000 0.474 398 N N 3.364 122.115 118.700 0.085 0.000 2.406 398 N HA 0.476 5.217 4.740 0.001 0.000 0.283 398 N C -1.575 173.947 175.510 0.019 0.000 1.074 398 N CA -0.475 52.607 53.050 0.053 0.000 0.916 398 N CB 2.333 40.857 38.487 0.062 0.000 1.639 398 N HN 0.963 nan 8.380 nan 0.000 0.485 399 E N 2.114 122.318 120.200 0.007 0.000 2.388 399 E HA 0.675 5.026 4.350 0.001 0.000 0.280 399 E C -0.597 176.008 176.600 0.008 0.000 1.019 399 E CA -0.975 55.413 56.400 -0.020 0.000 0.806 399 E CB 1.859 31.503 29.700 -0.093 0.000 1.246 399 E HN 0.727 nan 8.360 nan 0.000 0.443 400 G N -0.110 108.694 108.800 0.007 0.000 2.340 400 G HA2 0.397 4.358 3.960 0.001 0.000 0.282 400 G HA3 0.397 4.358 3.960 0.001 0.000 0.282 400 G C -0.180 174.753 174.900 0.054 0.000 1.312 400 G CA -0.009 45.116 45.100 0.041 0.000 0.942 400 G HN 0.919 nan 8.290 nan 0.000 0.495 401 A N -0.607 122.270 122.820 0.094 0.000 2.179 401 A HA 0.376 4.697 4.320 0.001 0.000 0.224 401 A C 1.901 179.481 177.584 -0.008 0.000 1.759 401 A CA 1.371 53.470 52.037 0.104 0.000 0.688 401 A CB -0.548 18.628 19.000 0.293 0.000 1.342 401 A HN 0.638 nan 8.150 nan 0.000 0.543 402 N N 0.689 119.343 118.700 -0.076 0.000 2.166 402 N HA -0.121 4.620 4.740 0.001 0.000 0.186 402 N C 1.867 177.144 175.510 -0.388 0.000 1.019 402 N CA 1.269 54.093 53.050 -0.376 0.000 0.856 402 N CB -0.245 37.811 38.487 -0.718 0.000 0.993 402 N HN 0.483 nan 8.380 nan 0.000 0.426 403 A N 1.215 123.979 122.820 -0.094 0.000 1.972 403 A HA -0.092 4.229 4.320 0.001 0.000 0.219 403 A C 2.199 179.805 177.584 0.038 0.000 1.169 403 A CA 0.891 52.982 52.037 0.089 0.000 0.635 403 A CB -0.364 18.730 19.000 0.156 0.000 0.810 403 A HN 0.224 nan 8.150 nan 0.000 0.446 404 L N -0.642 120.585 121.223 0.007 0.000 2.130 404 L HA 0.030 4.370 4.340 0.001 0.000 0.200 404 L C 1.688 178.555 176.870 -0.005 0.000 1.075 404 L CA 2.088 56.937 54.840 0.014 0.000 0.768 404 L CB -0.445 41.627 42.059 0.022 0.000 0.933 404 L HN 0.226 nan 8.230 nan 0.000 0.451 405 D N 0.062 120.441 120.400 -0.034 0.000 2.092 405 D HA -0.184 4.457 4.640 0.001 0.000 0.193 405 D C 1.875 178.147 176.300 -0.047 0.000 0.994 405 D CA 1.444 55.418 54.000 -0.044 0.000 0.828 405 D CB -0.350 40.410 40.800 -0.067 0.000 0.963 405 D HN 0.394 nan 8.370 nan 0.000 0.450 406 N N -0.028 118.625 118.700 -0.077 0.000 2.244 406 N HA -0.076 4.665 4.740 0.001 0.000 0.183 406 N C 1.713 177.234 175.510 0.018 0.000 1.016 406 N CA 0.953 53.980 53.050 -0.038 0.000 0.866 406 N CB -0.274 38.178 38.487 -0.058 0.000 0.980 406 N HN 0.190 nan 8.380 nan 0.000 0.430 407 T N 0.924 115.496 114.554 0.031 0.000 2.821 407 T HA -0.069 4.282 4.350 0.001 0.000 0.267 407 T C 1.944 176.666 174.700 0.036 0.000 1.046 407 T CA 0.644 62.773 62.100 0.048 0.000 1.139 407 T CB 0.124 69.026 68.868 0.057 0.000 0.871 407 T HN 0.274 nan 8.240 nan 0.000 0.454 408 R N 0.515 121.029 120.500 0.023 0.000 2.092 408 R HA 0.058 4.398 4.340 0.001 0.000 0.231 408 R C 2.452 178.759 176.300 0.011 0.000 1.119 408 R CA 1.129 57.241 56.100 0.019 0.000 0.970 408 R CB -0.251 30.054 30.300 0.008 0.000 0.864 408 R HN 0.389 nan 8.270 nan 0.000 0.440 409 M N -0.105 119.496 119.600 0.003 0.000 2.123 409 M HA -0.068 4.413 4.480 0.001 0.000 0.263 409 M C 1.679 177.983 176.300 0.006 0.000 1.069 409 M CA 1.631 56.928 55.300 -0.004 0.000 1.133 409 M CB 0.139 32.732 32.600 -0.012 0.000 1.356 409 M HN 0.169 nan 8.290 nan 0.000 0.415 410 I N -0.419 120.163 120.570 0.019 0.000 2.429 410 I HA -0.030 4.141 4.170 0.001 0.000 0.247 410 I C 0.386 176.523 176.117 0.034 0.000 1.099 410 I CA 0.024 61.340 61.300 0.027 0.000 1.422 410 I CB 0.307 38.331 38.000 0.040 0.000 1.112 410 I HN -0.076 nan 8.210 nan 0.000 0.430 411 V N 3.089 123.028 119.914 0.042 0.000 2.370 411 V HA 0.058 4.178 4.120 0.001 0.000 0.257 411 V C -0.714 175.409 176.094 0.049 0.000 1.064 411 V CA -0.272 62.059 62.300 0.051 0.000 0.975 411 V CB -0.149 31.710 31.823 0.061 0.000 1.067 411 V HN 0.146 nan 8.190 nan 0.000 0.485 412 D N 5.624 126.051 120.400 0.045 0.000 2.383 412 D HA 0.252 4.893 4.640 0.001 0.000 0.252 412 D C 0.114 176.445 176.300 0.053 0.000 1.166 412 D CA 0.096 54.123 54.000 0.045 0.000 0.879 412 D CB 0.777 41.600 40.800 0.038 0.000 1.164 412 D HN 0.225 nan 8.370 nan 0.000 0.462 413 M N 2.918 122.554 119.600 0.060 0.000 2.157 413 M HA 0.207 4.687 4.480 0.001 0.000 0.354 413 M C 0.818 177.156 176.300 0.063 0.000 1.170 413 M CA -0.265 55.072 55.300 0.062 0.000 1.060 413 M CB 1.205 33.848 32.600 0.071 0.000 1.615 413 M HN 0.336 nan 8.290 nan 0.000 0.460 414 L N 0.960 122.212 121.223 0.049 0.000 2.554 414 L HA 0.203 4.544 4.340 0.001 0.000 0.225 414 L C 0.614 177.508 176.870 0.040 0.000 1.104 414 L CA 0.494 55.363 54.840 0.048 0.000 0.866 414 L CB 0.051 42.128 42.059 0.030 0.000 1.047 414 L HN 0.622 nan 8.230 nan 0.000 0.468 415 K N 0.715 121.136 120.400 0.036 0.000 2.318 415 K HA 0.428 4.749 4.320 0.001 0.000 0.249 415 K C -2.543 174.074 176.600 0.028 0.000 0.942 415 K CA -1.866 54.435 56.287 0.024 0.000 0.808 415 K CB 2.508 35.016 32.500 0.014 0.000 1.189 415 K HN -0.285 nan 8.250 nan 0.000 0.428 416 P HA 0.183 nan 4.420 nan 0.000 0.281 416 P C -0.955 176.344 177.300 -0.001 0.000 1.249 416 P CA -0.144 62.963 63.100 0.011 0.000 0.810 416 P CB 0.783 32.473 31.700 -0.017 0.000 1.008 417 R N -0.375 120.140 120.500 0.023 0.000 3.758 417 R HA -0.154 4.186 4.340 0.001 0.000 0.299 417 R C 0.938 177.266 176.300 0.046 0.000 1.182 417 R CA 0.668 56.769 56.100 0.001 0.000 0.809 417 R CB -1.221 28.951 30.300 -0.213 0.000 1.249 417 R HN 0.497 nan 8.270 nan 0.000 0.497 418 K N 0.451 120.894 120.400 0.072 0.000 2.244 418 K HA 0.063 4.384 4.320 0.001 0.000 0.200 418 K C 0.954 177.612 176.600 0.096 0.000 1.052 418 K CA 0.308 56.636 56.287 0.068 0.000 0.980 418 K CB 0.141 32.675 32.500 0.056 0.000 0.838 418 K HN 0.223 nan 8.250 nan 0.000 0.481 419 R N 1.845 122.414 120.500 0.114 0.000 2.267 419 R HA 0.213 4.554 4.340 0.001 0.000 0.319 419 R C -0.844 175.536 176.300 0.133 0.000 1.067 419 R CA 0.013 56.182 56.100 0.116 0.000 0.936 419 R CB 0.054 30.416 30.300 0.102 0.000 1.006 419 R HN -0.048 nan 8.270 nan 0.000 0.452 420 L N 5.652 126.962 121.223 0.144 0.000 2.377 420 L HA 0.398 4.739 4.340 0.001 0.000 0.270 420 L C -0.781 176.268 176.870 0.299 0.000 0.991 420 L CA -0.923 54.029 54.840 0.187 0.000 0.851 420 L CB 1.351 43.494 42.059 0.140 0.000 1.218 420 L HN 0.773 nan 8.230 nan 0.000 0.420 421 D N 0.243 120.799 120.400 0.260 0.000 2.758 421 D HA 0.311 4.952 4.640 0.001 0.000 0.262 421 D C 0.688 177.064 176.300 0.126 0.000 1.113 421 D CA -0.657 53.436 54.000 0.156 0.000 1.114 421 D CB 0.800 41.657 40.800 0.095 0.000 1.363 421 D HN 0.093 nan 8.370 nan 0.000 0.617 422 S N -1.206 114.520 115.700 0.043 0.000 2.399 422 S HA 0.304 4.775 4.470 0.001 0.000 0.231 422 S C 1.313 175.990 174.600 0.128 0.000 1.022 422 S CA 1.017 59.221 58.200 0.008 0.000 0.983 422 S CB -1.009 62.193 63.200 0.003 0.000 0.803 422 S HN 1.007 nan 8.310 nan 0.000 0.480 423 G N 0.686 109.571 108.800 0.140 0.000 2.584 423 G HA2 -0.294 3.666 3.960 0.001 0.000 0.229 423 G HA3 -0.294 3.666 3.960 0.001 0.000 0.229 423 G C 0.643 175.636 174.900 0.155 0.000 1.320 423 G CA 0.096 45.267 45.100 0.118 0.000 0.891 423 G HN 0.189 nan 8.290 nan 0.000 0.573 424 T N -0.230 114.359 114.554 0.058 0.000 2.759 424 T HA -0.109 4.242 4.350 0.001 0.000 0.269 424 T C 1.660 176.646 174.700 0.476 0.000 1.042 424 T CA 2.453 64.652 62.100 0.164 0.000 1.140 424 T CB -0.156 68.648 68.868 -0.106 0.000 0.864 424 T HN 0.423 nan 8.240 nan 0.000 0.455 425 W N 0.944 122.343 121.300 0.164 0.000 3.256 425 W HA 0.446 5.107 4.660 0.001 0.000 0.269 425 W C 1.546 178.085 176.519 0.033 0.000 1.310 425 W CA -0.404 56.986 57.345 0.075 0.000 1.673 425 W CB -0.970 28.518 29.460 0.046 0.000 1.115 425 W HN 0.401 nan 8.180 nan 0.000 0.686 426 G N 1.652 110.646 108.800 0.324 0.000 2.338 426 G HA2 -0.254 3.706 3.960 0.001 0.000 0.296 426 G HA3 -0.254 3.706 3.960 0.001 0.000 0.296 426 G C -0.098 174.816 174.900 0.024 0.000 1.040 426 G CA 0.126 45.331 45.100 0.175 0.000 1.004 426 G HN -0.019 nan 8.290 nan 0.000 0.509 427 V N 2.405 122.325 119.914 0.010 0.000 2.470 427 V HA 0.307 4.428 4.120 0.001 0.000 0.276 427 V C 0.977 176.871 176.094 -0.332 0.000 1.040 427 V CA -0.200 62.002 62.300 -0.164 0.000 1.008 427 V CB 1.161 32.867 31.823 -0.195 0.000 0.990 427 V HN 0.440 nan 8.190 nan 0.000 0.477 428 M N 4.561 123.869 119.600 -0.488 0.000 2.105 428 M HA 0.466 4.947 4.480 0.001 0.000 0.350 428 M C 1.043 176.933 176.300 -0.684 0.000 1.308 428 M CA 0.205 55.113 55.300 -0.653 0.000 1.108 428 M CB 0.000 31.944 32.600 -1.093 0.000 1.622 428 M HN 0.949 nan 8.290 nan 0.000 0.468 429 G N 3.023 111.573 108.800 -0.416 0.000 2.935 429 G HA2 -0.153 3.807 3.960 0.001 0.000 0.213 429 G HA3 -0.153 3.807 3.960 0.001 0.000 0.213 429 G C 0.392 175.020 174.900 -0.454 0.000 0.984 429 G CA 0.119 45.084 45.100 -0.226 0.000 0.790 429 G HN 0.648 nan 8.290 nan 0.000 0.538 430 I N 0.767 120.843 120.570 -0.823 0.000 3.059 430 I HA 0.424 4.594 4.170 0.001 0.000 0.270 430 I C 2.238 177.952 176.117 -0.672 0.000 1.238 430 I CA 1.193 61.813 61.300 -1.134 0.000 1.478 430 I CB -0.954 36.032 38.000 -1.689 0.000 1.097 430 I HN 0.096 nan 8.210 nan 0.000 0.455 431 G N 1.640 110.228 108.800 -0.355 0.000 2.545 431 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 431 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 431 G C 1.460 176.363 174.900 0.005 0.000 1.218 431 G CA 1.416 46.438 45.100 -0.130 0.000 0.787 431 G HN 0.308 nan 8.290 nan 0.000 0.571 432 M N 1.103 120.702 119.600 -0.003 0.000 2.254 432 M HA 0.087 4.568 4.480 0.001 0.000 0.265 432 M C 2.810 179.217 176.300 0.178 0.000 1.066 432 M CA 1.051 56.389 55.300 0.063 0.000 1.123 432 M CB -1.627 30.956 32.600 -0.028 0.000 1.388 432 M HN 0.287 nan 8.290 nan 0.000 0.425 433 G N -0.644 108.301 108.800 0.242 0.000 2.421 433 G HA2 -0.232 3.729 3.960 0.001 0.000 0.216 433 G HA3 -0.232 3.729 3.960 0.001 0.000 0.216 433 G C 1.332 176.416 174.900 0.306 0.000 1.171 433 G CA 0.460 45.774 45.100 0.357 0.000 0.775 433 G HN 0.276 nan 8.290 nan 0.000 0.543 434 Y N 0.656 120.985 120.300 0.050 0.000 2.207 434 Y HA -0.137 4.414 4.550 0.001 0.000 0.287 434 Y C 3.138 179.049 175.900 0.018 0.000 1.156 434 Y CA 0.081 58.189 58.100 0.014 0.000 1.182 434 Y CB -1.038 37.428 38.460 0.010 0.000 0.979 434 Y HN 0.222 nan 8.280 nan 0.000 0.521 435 C N -1.359 118.064 119.300 0.205 0.000 2.462 435 C HA -0.124 4.336 4.460 0.001 0.000 0.278 435 C C 2.856 177.893 174.990 0.078 0.000 1.253 435 C CA 0.966 60.058 59.018 0.124 0.000 1.713 435 C CB -1.195 26.613 27.740 0.114 0.000 2.049 435 C HN 0.330 nan 8.230 nan 0.000 0.477 436 V N 1.491 121.456 119.914 0.084 0.000 2.287 436 V HA -0.233 3.887 4.120 0.001 0.000 0.248 436 V C 2.695 178.751 176.094 -0.062 0.000 1.053 436 V CA 2.371 64.669 62.300 -0.003 0.000 1.027 436 V CB -1.370 30.466 31.823 0.023 0.000 0.646 436 V HN 0.614 nan 8.190 nan 0.000 0.447 437 A N -0.033 122.761 122.820 -0.044 0.000 1.877 437 A HA -0.094 4.227 4.320 0.001 0.000 0.216 437 A C 2.447 180.013 177.584 -0.031 0.000 1.186 437 A CA 2.123 54.101 52.037 -0.099 0.000 0.620 437 A CB -0.916 17.899 19.000 -0.308 0.000 0.822 437 A HN 0.579 nan 8.150 nan 0.000 0.443 438 A N -0.081 122.722 122.820 -0.027 0.000 1.908 438 A HA 0.093 4.414 4.320 0.001 0.000 0.218 438 A C 2.519 180.112 177.584 0.014 0.000 1.181 438 A CA 2.366 54.398 52.037 -0.008 0.000 0.627 438 A CB -1.079 17.928 19.000 0.012 0.000 0.818 438 A HN 1.088 nan 8.150 nan 0.000 0.445 439 A N -0.210 122.621 122.820 0.018 0.000 1.877 439 A HA 0.150 4.471 4.320 0.001 0.000 0.216 439 A C 2.549 180.152 177.584 0.031 0.000 1.186 439 A CA 2.281 54.336 52.037 0.029 0.000 0.620 439 A CB -1.139 17.880 19.000 0.032 0.000 0.822 439 A HN 1.093 nan 8.150 nan 0.000 0.443 440 A N -0.138 122.678 122.820 -0.006 0.000 1.858 440 A HA -0.048 4.272 4.320 0.001 0.000 0.216 440 A C 2.322 179.959 177.584 0.089 0.000 1.190 440 A CA 2.565 54.625 52.037 0.038 0.000 0.617 440 A CB -1.282 17.667 19.000 -0.086 0.000 0.827 440 A HN 1.202 nan 8.150 nan 0.000 0.443 441 V N -2.098 117.863 119.914 0.077 0.000 2.871 441 V HA -0.066 4.055 4.120 0.001 0.000 0.256 441 V C 2.165 178.282 176.094 0.039 0.000 1.082 441 V CA 2.254 64.596 62.300 0.071 0.000 1.105 441 V CB -1.338 30.524 31.823 0.065 0.000 0.713 441 V HN 0.689 nan 8.190 nan 0.000 0.473 442 T N -3.085 111.487 114.554 0.031 0.000 3.031 442 T HA 0.338 4.689 4.350 0.001 0.000 0.254 442 T C 1.828 176.547 174.700 0.032 0.000 1.060 442 T CA 0.987 63.100 62.100 0.022 0.000 1.135 442 T CB -0.089 68.789 68.868 0.016 0.000 0.896 442 T HN 1.622 nan 8.240 nan 0.000 0.472 443 G N 1.604 110.431 108.800 0.045 0.000 2.176 443 G HA2 -0.228 3.733 3.960 0.001 0.000 0.252 443 G HA3 -0.228 3.733 3.960 0.001 0.000 0.252 443 G C -0.115 174.813 174.900 0.048 0.000 1.024 443 G CA 0.562 45.693 45.100 0.051 0.000 0.755 443 G HN 0.748 nan 8.290 nan 0.000 0.507 444 K N -0.537 119.891 120.400 0.047 0.000 2.466 444 K HA 0.584 4.905 4.320 0.001 0.000 0.260 444 K C -2.762 173.873 176.600 0.057 0.000 1.011 444 K CA -2.293 54.022 56.287 0.048 0.000 0.871 444 K CB 2.100 34.623 32.500 0.038 0.000 1.404 444 K HN -0.056 nan 8.250 nan 0.000 0.450 445 P HA 0.133 nan 4.420 nan 0.000 0.272 445 P C -1.158 176.187 177.300 0.076 0.000 1.230 445 P CA -0.468 62.678 63.100 0.077 0.000 0.788 445 P CB 0.595 32.354 31.700 0.098 0.000 0.949 446 V N 2.823 122.781 119.914 0.073 0.000 2.709 446 V HA 0.437 4.557 4.120 0.001 0.000 0.308 446 V C 0.025 176.157 176.094 0.064 0.000 1.062 446 V CA -0.493 61.850 62.300 0.072 0.000 0.901 446 V CB 1.823 33.687 31.823 0.069 0.000 1.003 446 V HN 0.375 nan 8.190 nan 0.000 0.425 447 I N 3.291 123.900 120.570 0.065 0.000 2.433 447 I HA 0.763 4.934 4.170 0.001 0.000 0.292 447 I C 0.185 176.330 176.117 0.046 0.000 1.001 447 I CA -0.615 60.708 61.300 0.037 0.000 1.119 447 I CB 1.978 39.997 38.000 0.031 0.000 1.289 447 I HN 0.711 nan 8.210 nan 0.000 0.438 448 A N 6.315 129.154 122.820 0.031 0.000 2.303 448 A HA 0.695 5.016 4.320 0.001 0.000 0.320 448 A C -0.682 176.911 177.584 0.016 0.000 1.192 448 A CA -0.482 51.580 52.037 0.042 0.000 0.821 448 A CB 1.162 20.197 19.000 0.057 0.000 1.188 448 A HN 0.447 nan 8.150 nan 0.000 0.492 449 V N 4.152 124.082 119.914 0.027 0.000 2.304 449 V HA 0.279 4.400 4.120 0.001 0.000 0.269 449 V C -0.319 175.791 176.094 0.027 0.000 1.036 449 V CA -0.346 61.965 62.300 0.019 0.000 0.840 449 V CB 0.667 32.513 31.823 0.038 0.000 1.036 449 V HN 0.848 nan 8.190 nan 0.000 0.466 450 E N 3.334 123.536 120.200 0.004 0.000 2.151 450 E HA 0.431 4.781 4.350 0.001 0.000 0.275 450 E C 0.491 177.103 176.600 0.020 0.000 0.936 450 E CA -0.298 56.115 56.400 0.021 0.000 0.777 450 E CB 2.354 32.070 29.700 0.026 0.000 1.108 450 E HN 0.713 nan 8.360 nan 0.000 0.401 451 G N 2.231 111.068 108.800 0.062 0.000 2.554 451 G HA2 -0.057 3.904 3.960 0.001 0.000 0.238 451 G HA3 -0.057 3.904 3.960 0.001 0.000 0.238 451 G C 0.790 175.725 174.900 0.057 0.000 1.259 451 G CA -0.243 44.906 45.100 0.081 0.000 0.843 451 G HN 0.516 nan 8.290 nan 0.000 0.582 452 D N 0.483 120.903 120.400 0.034 0.000 2.123 452 D HA -0.158 4.483 4.640 0.001 0.000 0.200 452 D C 2.197 178.560 176.300 0.106 0.000 0.976 452 D CA 1.280 55.273 54.000 -0.012 0.000 0.831 452 D CB -0.611 40.191 40.800 0.003 0.000 0.974 452 D HN 0.358 nan 8.370 nan 0.000 0.469 453 S N 0.649 116.416 115.700 0.111 0.000 2.348 453 S HA -0.125 4.345 4.470 0.001 0.000 0.221 453 S C 2.236 176.998 174.600 0.269 0.000 1.033 453 S CA 1.978 60.260 58.200 0.137 0.000 1.010 453 S CB -0.667 62.595 63.200 0.104 0.000 0.891 453 S HN 0.418 nan 8.310 nan 0.000 0.442 454 A N 1.133 124.098 122.820 0.241 0.000 1.896 454 A HA -0.183 4.138 4.320 0.001 0.000 0.220 454 A C 2.051 179.791 177.584 0.259 0.000 1.206 454 A CA 2.207 54.380 52.037 0.228 0.000 0.647 454 A CB -1.493 17.558 19.000 0.085 0.000 0.828 454 A HN 0.746 nan 8.150 nan 0.000 0.455 455 F N 1.257 121.222 119.950 0.023 0.000 2.161 455 F HA -0.080 4.448 4.527 0.001 0.000 0.300 455 F C 2.228 178.018 175.800 -0.017 0.000 1.089 455 F CA 1.592 59.562 58.000 -0.049 0.000 1.282 455 F CB -0.686 38.201 39.000 -0.189 0.000 1.010 455 F HN 0.186 nan 8.300 nan 0.000 0.485 456 G N -0.716 108.043 108.800 -0.069 0.000 2.470 456 G HA2 -0.269 3.692 3.960 0.001 0.000 0.220 456 G HA3 -0.269 3.692 3.960 0.001 0.000 0.220 456 G C 1.484 176.200 174.900 -0.307 0.000 1.121 456 G CA 0.739 45.709 45.100 -0.217 0.000 0.766 456 G HN 0.431 nan 8.290 nan 0.000 0.553 457 F N 1.390 121.234 119.950 -0.176 0.000 2.293 457 F HA 0.039 4.567 4.527 0.001 0.000 0.300 457 F C 2.574 178.289 175.800 -0.141 0.000 1.086 457 F CA 1.377 59.307 58.000 -0.117 0.000 1.375 457 F CB 0.301 39.255 39.000 -0.077 0.000 1.045 457 F HN 0.257 nan 8.300 nan 0.000 0.516 458 S N -1.537 114.026 115.700 -0.229 0.000 2.900 458 S HA 0.282 4.753 4.470 0.001 0.000 0.253 458 S C 1.778 175.977 174.600 -0.668 0.000 1.029 458 S CA 0.129 57.936 58.200 -0.655 0.000 1.096 458 S CB -0.257 62.554 63.200 -0.649 0.000 1.067 458 S HN 0.210 nan 8.310 nan 0.000 0.610 459 G N 2.387 110.705 108.800 -0.804 0.000 2.442 459 G HA2 -0.220 3.740 3.960 0.001 0.000 0.219 459 G HA3 -0.220 3.740 3.960 0.001 0.000 0.219 459 G C 1.220 175.892 174.900 -0.381 0.000 1.141 459 G CA 1.298 45.723 45.100 -1.125 0.000 0.763 459 G HN 0.512 nan 8.290 nan 0.000 0.554 460 M N 0.857 120.315 119.600 -0.236 0.000 2.358 460 M HA 0.034 4.515 4.480 0.001 0.000 0.264 460 M C 1.886 178.099 176.300 -0.146 0.000 1.064 460 M CA 0.886 56.118 55.300 -0.113 0.000 1.093 460 M CB -0.217 32.350 32.600 -0.055 0.000 1.401 460 M HN 0.080 nan 8.290 nan 0.000 0.440 461 E N -0.318 119.792 120.200 -0.151 0.000 2.472 461 E HA -0.103 4.247 4.350 0.001 0.000 0.200 461 E C 1.843 178.404 176.600 -0.065 0.000 1.046 461 E CA 0.388 56.734 56.400 -0.089 0.000 0.871 461 E CB -0.549 29.123 29.700 -0.047 0.000 0.806 461 E HN 0.374 nan 8.360 nan 0.000 0.533 462 L N 1.766 122.980 121.223 -0.015 0.000 2.034 462 L HA -0.243 4.098 4.340 0.001 0.000 0.217 462 L C 2.347 179.203 176.870 -0.024 0.000 1.077 462 L CA 1.786 56.676 54.840 0.084 0.000 0.769 462 L CB -0.703 41.510 42.059 0.256 0.000 0.890 462 L HN 0.142 nan 8.230 nan 0.000 0.435 463 E N -0.979 119.052 120.200 -0.282 0.000 2.118 463 E HA -0.201 4.150 4.350 0.001 0.000 0.195 463 E C 1.917 178.389 176.600 -0.213 0.000 0.992 463 E CA 1.864 57.983 56.400 -0.470 0.000 0.804 463 E CB 0.041 29.168 29.700 -0.955 0.000 0.741 463 E HN 0.533 nan 8.360 nan 0.000 0.458 464 T N 1.441 115.899 114.554 -0.159 0.000 2.777 464 T HA -0.077 4.274 4.350 0.001 0.000 0.266 464 T C 2.102 176.820 174.700 0.030 0.000 1.040 464 T CA 1.283 63.329 62.100 -0.090 0.000 1.141 464 T CB -0.189 68.553 68.868 -0.210 0.000 0.868 464 T HN 0.181 nan 8.240 nan 0.000 0.444 465 I N 0.819 121.400 120.570 0.019 0.000 2.208 465 I HA -0.222 3.948 4.170 0.001 0.000 0.245 465 I C 2.634 178.807 176.117 0.094 0.000 1.097 465 I CA 0.914 62.262 61.300 0.079 0.000 1.363 465 I CB -0.482 37.565 38.000 0.078 0.000 1.051 465 I HN 0.345 nan 8.210 nan 0.000 0.413 466 C N 0.091 119.427 119.300 0.060 0.000 2.453 466 C HA -0.141 4.320 4.460 0.001 0.000 0.277 466 C C 2.947 177.940 174.990 0.005 0.000 1.262 466 C CA 0.760 59.816 59.018 0.063 0.000 1.718 466 C CB -1.125 26.679 27.740 0.105 0.000 2.031 466 C HN 0.467 nan 8.230 nan 0.000 0.480 467 R N -0.485 119.959 120.500 -0.094 0.000 2.152 467 R HA -0.133 4.208 4.340 0.001 0.000 0.232 467 R C 1.145 177.208 176.300 -0.396 0.000 1.117 467 R CA 1.711 57.646 56.100 -0.275 0.000 0.981 467 R CB -0.238 29.802 30.300 -0.434 0.000 0.870 467 R HN 0.692 nan 8.270 nan 0.000 0.451 468 Y N -0.734 119.600 120.300 0.056 0.000 2.467 468 Y HA 0.229 4.780 4.550 0.001 0.000 0.250 468 Y C 0.228 176.182 175.900 0.090 0.000 1.155 468 Y CA -0.347 57.811 58.100 0.097 0.000 1.249 468 Y CB 0.423 38.992 38.460 0.181 0.000 1.146 468 Y HN 0.108 nan 8.280 nan 0.000 0.524 469 N N 0.983 119.774 118.700 0.152 0.000 2.740 469 N HA -0.196 4.545 4.740 0.001 0.000 0.248 469 N C -1.115 174.474 175.510 0.132 0.000 1.062 469 N CA 0.331 53.452 53.050 0.119 0.000 0.704 469 N CB -1.292 37.254 38.487 0.098 0.000 0.968 469 N HN 0.314 nan 8.380 nan 0.000 0.547 470 L N 0.327 121.636 121.223 0.143 0.000 2.371 470 L HA 0.361 4.702 4.340 0.001 0.000 0.272 470 L C -1.313 175.616 176.870 0.098 0.000 1.124 470 L CA -1.676 53.240 54.840 0.126 0.000 0.816 470 L CB 0.589 42.720 42.059 0.119 0.000 1.129 470 L HN 0.039 nan 8.230 nan 0.000 0.448 471 P HA 0.069 nan 4.420 nan 0.000 0.235 471 P C -0.717 176.626 177.300 0.072 0.000 1.765 471 P CA 0.146 63.292 63.100 0.078 0.000 1.034 471 P CB -0.076 31.669 31.700 0.075 0.000 1.984 472 V N 1.753 121.711 119.914 0.073 0.000 2.495 472 V HA 0.366 4.487 4.120 0.001 0.000 0.298 472 V C 0.413 176.539 176.094 0.053 0.000 1.031 472 V CA -0.186 62.153 62.300 0.066 0.000 0.871 472 V CB 2.217 34.085 31.823 0.075 0.000 0.988 472 V HN 0.141 nan 8.190 nan 0.000 0.432 473 T N 4.012 118.583 114.554 0.028 0.000 2.809 473 T HA 0.410 4.760 4.350 0.001 0.000 0.296 473 T C -0.304 174.388 174.700 -0.013 0.000 1.015 473 T CA -0.328 61.768 62.100 -0.008 0.000 0.954 473 T CB 1.234 70.058 68.868 -0.074 0.000 0.950 473 T HN 0.338 nan 8.240 nan 0.000 0.450 474 V N 5.683 125.593 119.914 -0.006 0.000 2.368 474 V HA 0.336 4.457 4.120 0.001 0.000 0.266 474 V C 0.305 176.344 176.094 -0.091 0.000 1.045 474 V CA -0.585 61.697 62.300 -0.031 0.000 0.899 474 V CB 0.222 32.034 31.823 -0.019 0.000 1.006 474 V HN 0.807 nan 8.190 nan 0.000 0.470 475 I N 6.234 126.748 120.570 -0.093 0.000 2.291 475 I HA 0.294 4.465 4.170 0.001 0.000 0.290 475 I C -0.229 175.804 176.117 -0.140 0.000 1.050 475 I CA -0.310 60.923 61.300 -0.112 0.000 1.245 475 I CB 0.828 38.773 38.000 -0.091 0.000 1.405 475 I HN 0.356 nan 8.210 nan 0.000 0.478 476 I N 7.252 127.699 120.570 -0.205 0.000 2.352 476 I HA 0.164 4.335 4.170 0.001 0.000 0.290 476 I C 0.454 176.480 176.117 -0.152 0.000 1.036 476 I CA -0.385 60.749 61.300 -0.275 0.000 1.336 476 I CB 1.155 38.862 38.000 -0.490 0.000 1.407 476 I HN 0.491 nan 8.210 nan 0.000 0.497 477 M N 5.706 125.248 119.600 -0.096 0.000 3.213 477 M HA 0.083 4.564 4.480 0.001 0.000 0.275 477 M C 0.372 176.648 176.300 -0.041 0.000 1.424 477 M CA -0.116 55.152 55.300 -0.053 0.000 1.561 477 M CB -1.217 31.413 32.600 0.049 0.000 1.109 477 M HN 0.344 nan 8.290 nan 0.000 0.552 478 N N 3.444 122.117 118.700 -0.045 0.000 2.739 478 N HA 0.021 4.762 4.740 0.001 0.000 0.266 478 N C 0.458 175.977 175.510 0.015 0.000 1.168 478 N CA 0.081 53.143 53.050 0.020 0.000 1.055 478 N CB 0.199 38.734 38.487 0.079 0.000 1.393 478 N HN 0.404 nan 8.380 nan 0.000 0.514 479 N N 1.904 120.620 118.700 0.027 0.000 2.280 479 N HA 0.082 4.823 4.740 0.001 0.000 0.192 479 N C 0.813 176.355 175.510 0.054 0.000 1.109 479 N CA 0.401 53.468 53.050 0.028 0.000 0.855 479 N CB -0.057 38.456 38.487 0.044 0.000 0.974 479 N HN 0.376 nan 8.380 nan 0.000 0.482 480 G N -1.381 107.461 108.800 0.070 0.000 2.149 480 G HA2 0.113 4.074 3.960 0.001 0.000 0.235 480 G HA3 0.113 4.074 3.960 0.001 0.000 0.235 480 G C 0.252 175.186 174.900 0.057 0.000 1.018 480 G CA 0.237 45.377 45.100 0.066 0.000 0.728 480 G HN 1.002 nan 8.290 nan 0.000 0.508 481 G N -1.433 107.403 108.800 0.059 0.000 2.317 481 G HA2 0.486 4.446 3.960 0.001 0.000 0.293 481 G HA3 0.486 4.446 3.960 0.001 0.000 0.293 481 G C -0.807 174.090 174.900 -0.006 0.000 1.287 481 G CA -0.476 44.639 45.100 0.026 0.000 0.850 481 G HN 0.809 nan 8.290 nan 0.000 0.515 482 I N 1.987 122.494 120.570 -0.104 0.000 2.322 482 I HA 0.287 4.458 4.170 0.001 0.000 0.292 482 I C 1.119 177.013 176.117 -0.373 0.000 1.060 482 I CA 0.138 61.242 61.300 -0.327 0.000 1.309 482 I CB -0.424 37.286 38.000 -0.482 0.000 1.415 482 I HN 0.849 nan 8.210 nan 0.000 0.492 483 Y N 3.001 123.344 120.300 0.071 0.000 2.740 483 Y HA -0.404 4.147 4.550 0.001 0.000 0.482 483 Y C 0.705 176.660 175.900 0.092 0.000 1.156 483 Y CA 0.941 59.078 58.100 0.062 0.000 2.839 483 Y CB -1.166 37.316 38.460 0.037 0.000 0.979 483 Y HN 0.476 nan 8.280 nan 0.000 0.561 484 K N -0.004 120.530 120.400 0.224 0.000 2.444 484 K HA 0.629 4.950 4.320 0.001 0.000 0.252 484 K C 0.455 177.112 176.600 0.095 0.000 0.993 484 K CA -0.089 56.290 56.287 0.154 0.000 0.847 484 K CB 2.024 34.607 32.500 0.139 0.000 1.340 484 K HN 0.249 nan 8.250 nan 0.000 0.446 485 G N 0.685 109.531 108.800 0.077 0.000 3.651 485 G HA2 -0.014 3.947 3.960 0.001 0.000 0.279 485 G HA3 -0.014 3.947 3.960 0.001 0.000 0.279 485 G C 0.048 174.973 174.900 0.041 0.000 1.024 485 G CA -0.252 44.879 45.100 0.052 0.000 0.813 485 G HN 0.623 nan 8.290 nan 0.000 0.518 486 N N -0.441 118.287 118.700 0.046 0.000 2.241 486 N HA 0.064 4.805 4.740 0.001 0.000 0.238 486 N C -0.062 175.469 175.510 0.035 0.000 1.244 486 N CA -0.533 52.538 53.050 0.036 0.000 0.880 486 N CB 0.166 38.675 38.487 0.036 0.000 1.179 486 N HN 0.306 nan 8.380 nan 0.000 0.513 487 E N 1.151 121.374 120.200 0.039 0.000 2.366 487 E HA 0.363 4.714 4.350 0.001 0.000 0.266 487 E C -0.118 176.497 176.600 0.026 0.000 1.015 487 E CA -0.425 55.997 56.400 0.037 0.000 0.906 487 E CB 0.623 30.349 29.700 0.042 0.000 0.979 487 E HN 0.385 nan 8.360 nan 0.000 0.443 488 A N 4.806 127.640 122.820 0.023 0.000 2.520 488 A HA -0.005 4.316 4.320 0.001 0.000 0.235 488 A C -0.315 177.277 177.584 0.015 0.000 1.065 488 A CA -0.277 51.770 52.037 0.017 0.000 0.764 488 A CB 0.222 19.232 19.000 0.016 0.000 1.002 488 A HN 0.723 nan 8.150 nan 0.000 0.502 489 D N 3.343 123.749 120.400 0.011 0.000 2.451 489 D HA 0.140 4.780 4.640 0.001 0.000 0.254 489 D C -0.998 175.307 176.300 0.008 0.000 1.204 489 D CA -0.854 53.151 54.000 0.008 0.000 0.896 489 D CB 0.614 41.418 40.800 0.006 0.000 1.136 489 D HN 0.322 nan 8.370 nan 0.000 0.499 490 P HA -0.136 nan 4.420 nan 0.000 0.218 490 P C 0.163 177.467 177.300 0.006 0.000 1.149 490 P CA 1.130 64.235 63.100 0.008 0.000 0.817 490 P CB 0.635 32.340 31.700 0.008 0.000 0.785 491 Q N -1.644 118.158 119.800 0.004 0.000 2.501 491 Q HA 0.405 4.745 4.340 0.001 0.000 0.288 491 Q C -2.826 173.176 176.000 0.003 0.000 1.051 491 Q CA -2.530 53.275 55.803 0.003 0.000 0.788 491 Q CB 0.938 29.677 28.738 0.002 0.000 1.469 491 Q HN -0.111 nan 8.270 nan 0.000 0.416 492 P HA 0.028 nan 4.420 nan 0.000 0.258 492 P C 0.517 177.817 177.300 0.001 0.000 1.187 492 P CA 1.283 64.384 63.100 0.001 0.000 0.767 492 P CB -0.112 31.589 31.700 0.001 0.000 0.770 493 G N 1.948 110.749 108.800 0.000 0.000 2.153 493 G HA2 -0.213 3.748 3.960 0.001 0.000 0.252 493 G HA3 -0.213 3.748 3.960 0.001 0.000 0.252 493 G C 0.021 174.920 174.900 -0.001 0.000 0.994 493 G CA -0.176 44.923 45.100 -0.001 0.000 0.698 493 G HN 0.523 nan 8.290 nan 0.000 0.521 494 V N 1.358 121.272 119.914 -0.000 0.000 2.384 494 V HA 0.543 4.664 4.120 0.001 0.000 0.287 494 V C 0.848 176.942 176.094 0.001 0.000 1.020 494 V CA -0.898 61.402 62.300 -0.000 0.000 0.850 494 V CB 1.802 33.625 31.823 0.000 0.000 0.987 494 V HN 0.396 nan 8.190 nan 0.000 0.436 495 I N 3.653 124.223 120.570 -0.001 0.000 2.575 495 I HA 0.219 4.389 4.170 0.001 0.000 0.285 495 I C 1.006 177.124 176.117 0.001 0.000 1.085 495 I CA 0.471 61.771 61.300 0.000 0.000 1.403 495 I CB 1.413 39.411 38.000 -0.002 0.000 1.409 495 I HN 0.758 nan 8.210 nan 0.000 0.557 496 S N 5.411 121.114 115.700 0.004 0.000 2.579 496 S HA -0.012 4.459 4.470 0.001 0.000 0.275 496 S C 1.394 175.995 174.600 0.001 0.000 1.345 496 S CA -0.364 57.840 58.200 0.006 0.000 1.031 496 S CB 0.699 63.907 63.200 0.013 0.000 0.892 496 S HN 0.860 nan 8.310 nan 0.000 0.529 497 C N 2.409 121.710 119.300 0.001 0.000 2.432 497 C HA 0.063 4.524 4.460 0.001 0.000 0.282 497 C C 2.348 177.327 174.990 -0.018 0.000 1.388 497 C CA 0.837 59.850 59.018 -0.007 0.000 1.777 497 C CB -2.310 25.428 27.740 -0.004 0.000 1.882 497 C HN 0.962 nan 8.230 nan 0.000 0.520 498 T N -2.735 111.810 114.554 -0.015 0.000 3.107 498 T HA 0.193 4.543 4.350 0.001 0.000 0.249 498 T C 0.764 175.446 174.700 -0.029 0.000 1.096 498 T CA -0.109 61.967 62.100 -0.040 0.000 1.012 498 T CB -0.241 68.611 68.868 -0.026 0.000 0.977 498 T HN 0.494 nan 8.240 nan 0.000 0.527 499 R N 0.947 121.441 120.500 -0.010 0.000 2.490 499 R HA 0.643 4.984 4.340 0.001 0.000 0.278 499 R C -0.407 175.894 176.300 0.002 0.000 1.069 499 R CA -0.318 55.783 56.100 0.002 0.000 1.080 499 R CB 0.869 31.172 30.300 0.005 0.000 1.030 499 R HN 0.371 nan 8.270 nan 0.000 0.491 500 L N 0.376 121.610 121.223 0.018 0.000 2.393 500 L HA 0.320 4.661 4.340 0.001 0.000 0.260 500 L C 0.027 176.917 176.870 0.033 0.000 1.002 500 L CA -0.920 53.940 54.840 0.033 0.000 0.818 500 L CB 2.466 44.565 42.059 0.067 0.000 1.369 500 L HN 0.509 nan 8.230 nan 0.000 0.412 501 T N 0.900 115.466 114.554 0.020 0.000 2.867 501 T HA 0.023 4.374 4.350 0.001 0.000 0.297 501 T C 0.582 175.281 174.700 -0.001 0.000 0.989 501 T CA 0.091 62.185 62.100 -0.010 0.000 1.159 501 T CB 0.085 68.924 68.868 -0.049 0.000 0.928 501 T HN 0.347 nan 8.240 nan 0.000 0.538 502 R N 2.876 123.374 120.500 -0.004 0.000 4.576 502 R HA 0.285 4.626 4.340 0.001 0.000 0.185 502 R C 0.976 177.243 176.300 -0.055 0.000 1.837 502 R CA -0.261 55.846 56.100 0.012 0.000 1.520 502 R CB -0.702 29.604 30.300 0.011 0.000 1.403 502 R HN 0.777 nan 8.270 nan 0.000 0.831 503 G N 0.386 109.079 108.800 -0.179 0.000 2.557 503 G HA2 0.149 4.110 3.960 0.001 0.000 0.292 503 G HA3 0.149 4.110 3.960 0.001 0.000 0.292 503 G C -0.405 174.280 174.900 -0.358 0.000 1.237 503 G CA -0.729 44.173 45.100 -0.330 0.000 0.978 503 G HN 0.355 nan 8.290 nan 0.000 0.498 504 R N 0.561 120.881 120.500 -0.300 0.000 3.171 504 R HA 0.157 4.498 4.340 0.001 0.000 0.241 504 R C 0.112 176.317 176.300 -0.158 0.000 1.421 504 R CA -0.426 55.576 56.100 -0.164 0.000 1.444 504 R CB -0.265 29.972 30.300 -0.105 0.000 1.247 504 R HN 0.602 nan 8.270 nan 0.000 0.636 505 Y N 0.950 121.230 120.300 -0.034 0.000 2.333 505 Y HA -0.230 4.320 4.550 0.001 0.000 0.290 505 Y C 2.092 177.971 175.900 -0.035 0.000 1.144 505 Y CA 1.456 59.530 58.100 -0.044 0.000 1.228 505 Y CB 0.024 38.382 38.460 -0.170 0.000 0.985 505 Y HN 0.450 nan 8.280 nan 0.000 0.542 506 D N -0.212 120.245 120.400 0.096 0.000 2.123 506 D HA -0.239 4.401 4.640 0.001 0.000 0.196 506 D C 1.935 178.242 176.300 0.012 0.000 0.992 506 D CA 1.429 55.459 54.000 0.051 0.000 0.833 506 D CB -0.627 40.192 40.800 0.031 0.000 0.954 506 D HN 0.352 nan 8.370 nan 0.000 0.455 507 M N -0.147 119.442 119.600 -0.018 0.000 2.117 507 M HA -0.096 4.385 4.480 0.001 0.000 0.262 507 M C 2.611 178.871 176.300 -0.066 0.000 1.065 507 M CA 1.186 56.454 55.300 -0.054 0.000 1.114 507 M CB -0.236 32.320 32.600 -0.072 0.000 1.361 507 M HN 0.029 nan 8.290 nan 0.000 0.408 508 M N -0.170 119.421 119.600 -0.016 0.000 2.080 508 M HA -0.285 4.195 4.480 0.001 0.000 0.260 508 M C 2.262 178.593 176.300 0.052 0.000 1.068 508 M CA 1.821 57.132 55.300 0.018 0.000 1.109 508 M CB -0.164 32.548 32.600 0.187 0.000 1.342 508 M HN 0.258 nan 8.290 nan 0.000 0.405 509 M N 1.022 120.704 119.600 0.138 0.000 2.080 509 M HA -0.214 4.267 4.480 0.001 0.000 0.260 509 M C 1.692 178.044 176.300 0.086 0.000 1.068 509 M CA 1.998 57.406 55.300 0.179 0.000 1.109 509 M CB -0.660 32.024 32.600 0.140 0.000 1.342 509 M HN 0.328 nan 8.290 nan 0.000 0.405 510 E N -0.415 119.782 120.200 -0.006 0.000 2.265 510 E HA -0.117 4.234 4.350 0.001 0.000 0.196 510 E C 1.870 178.390 176.600 -0.133 0.000 0.996 510 E CA 0.977 57.346 56.400 -0.052 0.000 0.832 510 E CB -0.357 29.302 29.700 -0.069 0.000 0.756 510 E HN 0.665 nan 8.360 nan 0.000 0.491 511 A N 0.497 123.143 122.820 -0.290 0.000 2.070 511 A HA -0.122 4.199 4.320 0.001 0.000 0.220 511 A C 1.396 178.604 177.584 -0.627 0.000 1.159 511 A CA 0.977 52.690 52.037 -0.540 0.000 0.656 511 A CB -0.443 18.065 19.000 -0.821 0.000 0.800 511 A HN 0.208 nan 8.150 nan 0.000 0.453 512 F N -1.684 118.279 119.950 0.021 0.000 2.683 512 F HA 0.423 4.951 4.527 0.001 0.000 0.306 512 F C 1.551 177.357 175.800 0.011 0.000 1.102 512 F CA 0.404 58.414 58.000 0.017 0.000 1.244 512 F CB 0.629 39.646 39.000 0.027 0.000 1.029 512 F HN 0.287 nan 8.300 nan 0.000 0.545 513 G N 0.660 109.518 108.800 0.095 0.000 2.141 513 G HA2 -0.172 3.789 3.960 0.001 0.000 0.231 513 G HA3 -0.172 3.789 3.960 0.001 0.000 0.231 513 G C 0.552 175.495 174.900 0.070 0.000 0.984 513 G CA -0.310 44.829 45.100 0.066 0.000 0.660 513 G HN 0.707 nan 8.290 nan 0.000 0.525 514 G N -0.575 108.280 108.800 0.091 0.000 2.547 514 G HA2 0.580 4.540 3.960 0.001 0.000 0.291 514 G HA3 0.580 4.540 3.960 0.001 0.000 0.291 514 G C -0.161 174.765 174.900 0.043 0.000 1.211 514 G CA -0.655 44.498 45.100 0.088 0.000 0.950 514 G HN 0.362 nan 8.290 nan 0.000 0.504 515 K N 0.029 120.460 120.400 0.052 0.000 2.263 515 K HA 0.476 4.797 4.320 0.001 0.000 0.272 515 K C 0.219 176.813 176.600 -0.009 0.000 1.033 515 K CA -0.291 55.988 56.287 -0.014 0.000 0.884 515 K CB 1.694 34.211 32.500 0.029 0.000 1.107 515 K HN 0.497 nan 8.250 nan 0.000 0.460 516 G N 2.455 111.184 108.800 -0.118 0.000 2.348 516 G HA2 0.442 4.402 3.960 0.001 0.000 0.312 516 G HA3 0.442 4.402 3.960 0.001 0.000 0.312 516 G C -1.277 173.499 174.900 -0.206 0.000 1.126 516 G CA -0.262 44.804 45.100 -0.057 0.000 0.865 516 G HN 0.402 nan 8.290 nan 0.000 0.474 517 Y N 0.311 120.601 120.300 -0.017 0.000 2.536 517 Y HA 0.547 5.097 4.550 0.001 0.000 0.347 517 Y C -0.003 175.883 175.900 -0.024 0.000 1.000 517 Y CA -0.935 57.151 58.100 -0.023 0.000 1.051 517 Y CB 2.684 41.124 38.460 -0.032 0.000 1.259 517 Y HN 0.373 nan 8.280 nan 0.000 0.468 518 V N 2.013 122.008 119.914 0.135 0.000 2.459 518 V HA 0.813 4.933 4.120 0.001 0.000 0.295 518 V C -0.534 175.599 176.094 0.065 0.000 1.029 518 V CA -0.909 61.435 62.300 0.072 0.000 0.874 518 V CB 1.430 33.272 31.823 0.032 0.000 0.985 518 V HN 0.850 nan 8.190 nan 0.000 0.438 519 A N 3.299 126.136 122.820 0.028 0.000 2.285 519 A HA 0.579 4.899 4.320 0.001 0.000 0.310 519 A C 0.376 177.953 177.584 -0.011 0.000 1.266 519 A CA -0.558 51.480 52.037 0.002 0.000 0.832 519 A CB 0.375 19.358 19.000 -0.028 0.000 1.163 519 A HN 0.738 nan 8.150 nan 0.000 0.499 520 N N 0.826 119.521 118.700 -0.008 0.000 2.325 520 N HA 0.044 4.785 4.740 0.001 0.000 0.182 520 N C 0.414 175.912 175.510 -0.020 0.000 1.088 520 N CA 1.253 54.294 53.050 -0.014 0.000 0.879 520 N CB 0.833 39.315 38.487 -0.008 0.000 0.983 520 N HN 0.832 nan 8.380 nan 0.000 0.471 521 T N -3.383 111.160 114.554 -0.019 0.000 2.864 521 T HA 0.400 4.751 4.350 0.001 0.000 0.299 521 T C -2.435 172.250 174.700 -0.024 0.000 1.166 521 T CA -1.690 60.398 62.100 -0.020 0.000 1.007 521 T CB 2.612 71.473 68.868 -0.012 0.000 1.219 521 T HN -0.355 nan 8.240 nan 0.000 0.506 522 P HA -0.042 nan 4.420 nan 0.000 0.216 522 P C 1.630 178.918 177.300 -0.019 0.000 1.150 522 P CA 1.770 64.857 63.100 -0.022 0.000 0.843 522 P CB -0.232 31.460 31.700 -0.013 0.000 0.787 523 A N -0.096 122.717 122.820 -0.012 0.000 1.898 523 A HA -0.226 4.095 4.320 0.001 0.000 0.216 523 A C 2.151 179.728 177.584 -0.012 0.000 1.181 523 A CA 1.611 53.644 52.037 -0.007 0.000 0.620 523 A CB -1.155 17.844 19.000 -0.002 0.000 0.819 523 A HN 0.179 nan 8.150 nan 0.000 0.442 524 E N -0.776 119.417 120.200 -0.012 0.000 2.110 524 E HA -0.178 4.172 4.350 0.001 0.000 0.193 524 E C 1.940 178.519 176.600 -0.035 0.000 0.988 524 E CA 1.191 57.586 56.400 -0.008 0.000 0.804 524 E CB -0.241 29.461 29.700 0.003 0.000 0.745 524 E HN 0.511 nan 8.360 nan 0.000 0.458 525 L N 1.764 122.956 121.223 -0.052 0.000 2.056 525 L HA -0.163 4.177 4.340 0.001 0.000 0.207 525 L C 2.220 179.017 176.870 -0.123 0.000 1.078 525 L CA 1.845 56.629 54.840 -0.094 0.000 0.749 525 L CB -0.312 41.699 42.059 -0.080 0.000 0.901 525 L HN -0.097 nan 8.230 nan 0.000 0.433 526 K N -0.504 119.851 120.400 -0.077 0.000 2.009 526 K HA -0.192 4.129 4.320 0.001 0.000 0.210 526 K C 2.018 178.571 176.600 -0.078 0.000 1.049 526 K CA 1.575 57.824 56.287 -0.062 0.000 0.929 526 K CB -0.349 32.144 32.500 -0.011 0.000 0.714 526 K HN 0.428 nan 8.250 nan 0.000 0.440 527 A N 1.086 123.873 122.820 -0.055 0.000 1.883 527 A HA -0.150 4.171 4.320 0.001 0.000 0.217 527 A C 2.380 179.897 177.584 -0.112 0.000 1.186 527 A CA 2.155 54.166 52.037 -0.043 0.000 0.624 527 A CB -1.031 17.966 19.000 -0.004 0.000 0.822 527 A HN 0.538 nan 8.150 nan 0.000 0.444 528 A N -0.763 121.941 122.820 -0.192 0.000 1.902 528 A HA -0.042 4.279 4.320 0.001 0.000 0.217 528 A C 2.152 179.374 177.584 -0.604 0.000 1.181 528 A CA 1.813 53.551 52.037 -0.498 0.000 0.623 528 A CB -0.603 18.074 19.000 -0.538 0.000 0.818 528 A HN 0.698 nan 8.150 nan 0.000 0.443 529 L N 0.082 121.041 121.223 -0.441 0.000 2.056 529 L HA -0.111 4.230 4.340 0.001 0.000 0.207 529 L C 2.170 178.730 176.870 -0.517 0.000 1.078 529 L CA 2.336 56.870 54.840 -0.510 0.000 0.749 529 L CB -0.727 41.005 42.059 -0.545 0.000 0.901 529 L HN 0.520 nan 8.230 nan 0.000 0.433 530 E N -0.523 119.487 120.200 -0.316 0.000 2.077 530 E HA -0.245 4.106 4.350 0.001 0.000 0.193 530 E C 2.028 178.617 176.600 -0.019 0.000 0.989 530 E CA 1.607 57.979 56.400 -0.047 0.000 0.800 530 E CB -0.099 29.652 29.700 0.085 0.000 0.746 530 E HN 0.628 nan 8.360 nan 0.000 0.452 531 E N 0.573 120.732 120.200 -0.068 0.000 2.072 531 E HA -0.143 4.207 4.350 0.001 0.000 0.191 531 E C 2.073 178.669 176.600 -0.006 0.000 0.985 531 E CA 0.819 57.218 56.400 -0.002 0.000 0.801 531 E CB -0.084 29.647 29.700 0.051 0.000 0.750 531 E HN 0.210 nan 8.360 nan 0.000 0.452 532 A N 0.940 123.677 122.820 -0.137 0.000 1.858 532 A HA -0.167 4.154 4.320 0.001 0.000 0.216 532 A C 2.518 180.085 177.584 -0.028 0.000 1.190 532 A CA 1.375 53.359 52.037 -0.088 0.000 0.617 532 A CB -0.840 18.009 19.000 -0.253 0.000 0.827 532 A HN 0.123 nan 8.150 nan 0.000 0.443 533 V N -0.164 119.711 119.914 -0.066 0.000 2.343 533 V HA -0.248 3.872 4.120 0.001 0.000 0.247 533 V C 3.019 179.168 176.094 0.091 0.000 1.051 533 V CA 2.045 64.367 62.300 0.036 0.000 1.036 533 V CB -1.178 30.723 31.823 0.131 0.000 0.654 533 V HN 0.624 nan 8.190 nan 0.000 0.451 534 A N 0.513 123.390 122.820 0.094 0.000 2.014 534 A HA -0.156 4.164 4.320 0.001 0.000 0.218 534 A C 2.520 180.148 177.584 0.073 0.000 1.163 534 A CA 1.802 53.894 52.037 0.092 0.000 0.652 534 A CB -0.626 18.430 19.000 0.092 0.000 0.808 534 A HN 0.688 nan 8.150 nan 0.000 0.449 535 S N -0.923 114.820 115.700 0.071 0.000 2.370 535 S HA 0.172 4.643 4.470 0.001 0.000 0.226 535 S C 1.651 176.292 174.600 0.068 0.000 1.033 535 S CA 1.495 59.738 58.200 0.072 0.000 1.011 535 S CB -0.993 62.260 63.200 0.088 0.000 0.852 535 S HN 2.027 nan 8.310 nan 0.000 0.457 536 G N 0.872 109.714 108.800 0.070 0.000 2.160 536 G HA2 -0.213 3.747 3.960 0.001 0.000 0.244 536 G HA3 -0.213 3.747 3.960 0.001 0.000 0.244 536 G C -0.172 174.771 174.900 0.072 0.000 1.022 536 G CA 0.393 45.534 45.100 0.069 0.000 0.741 536 G HN 0.702 nan 8.290 nan 0.000 0.508 537 K N -0.009 120.437 120.400 0.076 0.000 2.444 537 K HA 0.562 4.883 4.320 0.001 0.000 0.252 537 K C -2.720 173.932 176.600 0.087 0.000 0.993 537 K CA -2.341 53.994 56.287 0.080 0.000 0.847 537 K CB 2.756 35.302 32.500 0.078 0.000 1.340 537 K HN -0.077 nan 8.250 nan 0.000 0.446 538 P HA 0.061 nan 4.420 nan 0.000 0.265 538 P C -0.783 176.583 177.300 0.110 0.000 1.222 538 P CA -0.144 63.014 63.100 0.098 0.000 0.767 538 P CB 0.053 31.813 31.700 0.101 0.000 0.801 539 C N 3.993 123.360 119.300 0.112 0.000 2.889 539 C HA 0.715 5.176 4.460 0.001 0.000 0.307 539 C C -0.118 174.941 174.990 0.115 0.000 1.251 539 C CA -0.636 58.473 59.018 0.152 0.000 1.593 539 C CB 1.662 29.513 27.740 0.185 0.000 2.104 539 C HN 0.551 nan 8.230 nan 0.000 0.476 540 L N 2.064 123.376 121.223 0.148 0.000 2.438 540 L HA 0.725 5.066 4.340 0.001 0.000 0.270 540 L C -1.416 175.523 176.870 0.116 0.000 0.972 540 L CA -0.362 54.523 54.840 0.074 0.000 0.831 540 L CB 1.019 43.107 42.059 0.048 0.000 1.273 540 L HN 0.694 nan 8.230 nan 0.000 0.405 541 I N 4.223 124.797 120.570 0.006 0.000 2.354 541 I HA 0.272 4.443 4.170 0.001 0.000 0.286 541 I C -0.233 175.866 176.117 -0.029 0.000 1.007 541 I CA -0.429 60.869 61.300 -0.004 0.000 1.167 541 I CB 1.390 39.308 38.000 -0.136 0.000 1.320 541 I HN 0.544 nan 8.210 nan 0.000 0.458 542 N N 6.130 124.842 118.700 0.019 0.000 2.807 542 N HA 0.252 4.993 4.740 0.001 0.000 0.259 542 N C -0.180 175.327 175.510 -0.006 0.000 1.149 542 N CA -0.198 52.858 53.050 0.010 0.000 1.042 542 N CB 0.503 39.029 38.487 0.066 0.000 1.367 542 N HN 0.658 nan 8.380 nan 0.000 0.516 543 A N 3.642 126.435 122.820 -0.044 0.000 2.444 543 A HA 0.256 4.577 4.320 0.001 0.000 0.273 543 A C 0.287 177.839 177.584 -0.054 0.000 1.136 543 A CA -0.238 51.766 52.037 -0.055 0.000 0.799 543 A CB -0.084 18.869 19.000 -0.079 0.000 1.081 543 A HN 0.510 nan 8.150 nan 0.000 0.509 544 M N 4.328 123.901 119.600 -0.045 0.000 2.108 544 M HA 0.314 4.795 4.480 0.001 0.000 0.347 544 M C -0.413 175.841 176.300 -0.076 0.000 1.326 544 M CA -0.268 55.007 55.300 -0.042 0.000 1.126 544 M CB -0.259 32.327 32.600 -0.024 0.000 1.606 544 M HN 0.371 nan 8.290 nan 0.000 0.462 545 I N 1.831 122.341 120.570 -0.100 0.000 2.460 545 I HA 0.227 4.398 4.170 0.001 0.000 0.298 545 I C 0.414 176.468 176.117 -0.106 0.000 0.989 545 I CA -0.782 60.417 61.300 -0.169 0.000 1.173 545 I CB 1.480 39.290 38.000 -0.316 0.000 1.338 545 I HN 0.501 nan 8.210 nan 0.000 0.456 546 D N 7.591 127.932 120.400 -0.099 0.000 2.451 546 D HA 0.018 4.659 4.640 0.001 0.000 0.254 546 D C -1.651 174.644 176.300 -0.009 0.000 1.204 546 D CA -1.263 52.713 54.000 -0.040 0.000 0.896 546 D CB 1.280 42.065 40.800 -0.025 0.000 1.136 546 D HN 0.193 nan 8.370 nan 0.000 0.499 547 P HA -0.118 nan 4.420 nan 0.000 0.220 547 P C 0.533 177.870 177.300 0.062 0.000 1.144 547 P CA 0.914 64.037 63.100 0.039 0.000 0.800 547 P CB 0.309 32.027 31.700 0.031 0.000 0.772 548 D N -1.773 118.658 120.400 0.053 0.000 2.349 548 D HA 0.143 4.784 4.640 0.001 0.000 0.214 548 D C 1.751 178.103 176.300 0.087 0.000 1.063 548 D CA 0.118 54.157 54.000 0.064 0.000 0.847 548 D CB -0.277 40.550 40.800 0.044 0.000 0.933 548 D HN -0.079 nan 8.370 nan 0.000 0.513 549 A N -0.101 122.783 122.820 0.107 0.000 1.873 549 A HA 0.231 4.551 4.320 0.001 0.000 0.215 549 A C 1.628 179.364 177.584 0.254 0.000 1.186 549 A CA 1.163 53.295 52.037 0.158 0.000 0.616 549 A CB -0.837 18.225 19.000 0.103 0.000 0.823 549 A HN 0.290 nan 8.150 nan 0.000 0.442 550 G N -1.047 107.946 108.800 0.321 0.000 2.572 550 G HA2 0.472 4.433 3.960 0.001 0.000 0.261 550 G HA3 0.472 4.433 3.960 0.001 0.000 0.261 550 G C -0.017 174.941 174.900 0.098 0.000 1.197 550 G CA 0.305 45.537 45.100 0.220 0.000 0.870 550 G HN 1.093 nan 8.290 nan 0.000 0.548 551 V N -1.375 118.544 119.914 0.008 0.000 2.994 551 V HA 0.686 4.807 4.120 0.001 0.000 0.318 551 V C 0.053 176.065 176.094 -0.136 0.000 1.085 551 V CA -1.312 60.964 62.300 -0.039 0.000 0.998 551 V CB 1.771 33.556 31.823 -0.064 0.000 1.063 551 V HN 0.749 nan 8.190 nan 0.000 0.447 552 E N 1.966 122.036 120.200 -0.216 0.000 2.406 552 E HA 0.241 4.592 4.350 0.001 0.000 0.258 552 E C 0.707 176.861 176.600 -0.743 0.000 1.043 552 E CA 1.274 57.335 56.400 -0.565 0.000 0.929 552 E CB -0.127 29.388 29.700 -0.308 0.000 0.969 552 E HN 1.099 nan 8.360 nan 0.000 0.462 553 S N 2.444 117.304 115.700 -1.401 0.000 3.380 553 S HA -0.262 4.208 4.470 0.001 0.000 0.300 553 S C 0.955 175.408 174.600 -0.244 0.000 1.255 553 S CA 0.657 58.461 58.200 -0.660 0.000 0.963 553 S CB -2.260 60.705 63.200 -0.393 0.000 1.106 553 S HN 1.357 nan 8.310 nan 0.000 0.629 554 G N 1.958 110.624 108.800 -0.223 0.000 2.583 554 G HA2 -0.420 3.541 3.960 0.001 0.000 0.292 554 G HA3 -0.420 3.541 3.960 0.001 0.000 0.292 554 G C 0.514 175.351 174.900 -0.105 0.000 1.203 554 G CA 0.586 45.604 45.100 -0.137 0.000 0.987 554 G HN 0.418 nan 8.290 nan 0.000 0.554 555 R N 0.675 121.135 120.500 -0.066 0.000 2.148 555 R HA -0.020 4.321 4.340 0.001 0.000 0.227 555 R C 2.298 178.587 176.300 -0.020 0.000 1.103 555 R CA 1.614 57.689 56.100 -0.042 0.000 0.983 555 R CB -0.668 29.614 30.300 -0.031 0.000 0.874 555 R HN 0.892 nan 8.270 nan 0.000 0.451 556 I N -1.312 119.255 120.570 -0.005 0.000 3.764 556 I HA 0.188 4.359 4.170 0.001 0.000 0.336 556 I C 1.484 177.583 176.117 -0.030 0.000 1.465 556 I CA -0.112 61.204 61.300 0.027 0.000 1.221 556 I CB 0.224 38.295 38.000 0.118 0.000 1.348 556 I HN -0.163 nan 8.210 nan 0.000 0.432 557 K N 1.906 122.266 120.400 -0.068 0.000 2.057 557 K HA -0.166 4.154 4.320 0.001 0.000 0.207 557 K C 2.200 178.766 176.600 -0.056 0.000 1.049 557 K CA 1.998 58.225 56.287 -0.101 0.000 0.931 557 K CB 0.028 32.466 32.500 -0.104 0.000 0.714 557 K HN 0.671 nan 8.250 nan 0.000 0.440 558 S N 1.097 116.781 115.700 -0.025 0.000 2.440 558 S HA -0.115 4.356 4.470 0.001 0.000 0.238 558 S C 1.854 176.457 174.600 0.004 0.000 1.010 558 S CA 0.932 59.128 58.200 -0.006 0.000 0.972 558 S CB -0.537 62.668 63.200 0.009 0.000 0.774 558 S HN 0.327 nan 8.310 nan 0.000 0.501 559 L N 1.019 122.246 121.223 0.007 0.000 2.465 559 L HA 0.092 4.433 4.340 0.001 0.000 0.224 559 L C 0.797 177.660 176.870 -0.013 0.000 1.145 559 L CA 0.141 54.986 54.840 0.008 0.000 0.834 559 L CB -0.918 41.149 42.059 0.014 0.000 0.944 559 L HN 0.302 nan 8.230 nan 0.000 0.451 560 N N 0.713 119.400 118.700 -0.022 0.000 2.479 560 N HA 0.104 4.845 4.740 0.001 0.000 0.257 560 N C -0.420 175.084 175.510 -0.011 0.000 1.232 560 N CA 0.061 53.099 53.050 -0.020 0.000 0.920 560 N CB 2.100 40.568 38.487 -0.031 0.000 1.105 560 N HN -0.183 nan 8.380 nan 0.000 0.444 561 V N 2.678 122.587 119.914 -0.007 0.000 2.383 561 V HA 0.313 4.433 4.120 0.001 0.000 0.275 561 V C 0.406 176.500 176.094 0.001 0.000 1.036 561 V CA -0.585 61.713 62.300 -0.004 0.000 0.889 561 V CB 1.431 33.250 31.823 -0.006 0.000 0.985 561 V HN 0.263 nan 8.190 nan 0.000 0.459 562 V N 3.300 123.215 119.914 0.001 0.000 2.769 562 V HA 0.455 4.576 4.120 0.001 0.000 0.312 562 V C 0.231 176.327 176.094 0.004 0.000 1.061 562 V CA -0.538 61.764 62.300 0.003 0.000 0.931 562 V CB 2.291 34.115 31.823 0.002 0.000 1.010 562 V HN 0.844 nan 8.190 nan 0.000 0.433 563 S N 2.193 117.896 115.700 0.005 0.000 2.523 563 S HA 0.293 4.764 4.470 0.001 0.000 0.275 563 S C 0.724 175.326 174.600 0.004 0.000 1.281 563 S CA -0.372 57.831 58.200 0.004 0.000 1.050 563 S CB 0.369 63.572 63.200 0.005 0.000 0.937 563 S HN 0.736 nan 8.310 nan 0.000 0.492 564 K N 2.972 123.374 120.400 0.003 0.000 2.358 564 K HA 0.214 4.535 4.320 0.001 0.000 0.197 564 K C -0.089 176.513 176.600 0.003 0.000 1.025 564 K CA -0.018 56.271 56.287 0.004 0.000 1.104 564 K CB 0.550 33.052 32.500 0.003 0.000 0.855 564 K HN 0.380 nan 8.250 nan 0.000 0.531 565 V N 0.000 119.916 119.914 0.003 0.000 2.409 565 V HA 0.000 4.121 4.120 0.001 0.000 0.244 565 V CA 0.000 62.302 62.300 0.003 0.000 1.235 565 V CB 0.000 31.824 31.823 0.002 0.000 1.184 565 V HN 0.000 nan 8.190 nan 0.000 0.556