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 1g0r_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.019 0.000 0.988 2 K CA 0.000 56.293 56.287 0.010 0.000 0.838 2 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 3 R N 2.983 123.508 120.500 0.041 0.000 2.670 3 R HA 0.461 4.801 4.340 -0.000 0.000 0.289 3 R C -1.053 175.274 176.300 0.045 0.000 0.965 3 R CA -0.871 55.264 56.100 0.059 0.000 0.899 3 R CB 1.476 31.847 30.300 0.119 0.000 1.173 3 R HN 0.659 nan 8.270 nan 0.000 0.456 4 K N 1.098 121.515 120.400 0.028 0.000 2.156 4 K HA 0.418 4.737 4.320 -0.000 0.000 0.271 4 K C -0.328 176.388 176.600 0.193 0.000 0.995 4 K CA -0.442 55.868 56.287 0.039 0.000 0.890 4 K CB 1.985 34.344 32.500 -0.234 0.000 1.073 4 K HN 0.745 nan 8.250 nan 0.000 0.454 5 G N 2.207 111.164 108.800 0.261 0.000 2.473 5 G HA2 0.701 4.661 3.960 -0.000 0.000 0.321 5 G HA3 0.701 4.661 3.960 -0.000 0.000 0.321 5 G C -0.861 174.120 174.900 0.135 0.000 1.200 5 G CA -0.692 44.511 45.100 0.173 0.000 0.963 5 G HN 0.489 nan 8.290 nan 0.000 0.483 6 I N 0.410 120.995 120.570 0.025 0.000 2.545 6 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 6 I C -0.689 175.376 176.117 -0.087 0.000 1.040 6 I CA -0.726 60.509 61.300 -0.109 0.000 1.068 6 I CB 2.515 40.415 38.000 -0.166 0.000 1.251 6 I HN 0.178 nan 8.210 nan 0.000 0.424 7 I N 6.063 126.554 120.570 -0.131 0.000 2.362 7 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 7 I C -0.702 175.345 176.117 -0.117 0.000 0.994 7 I CA -0.744 60.506 61.300 -0.083 0.000 1.158 7 I CB 1.790 39.740 38.000 -0.083 0.000 1.315 7 I HN 0.300 nan 8.210 nan 0.000 0.451 8 L N 7.343 128.531 121.223 -0.058 0.000 2.282 8 L HA 0.472 4.812 4.340 -0.000 0.000 0.287 8 L C 0.552 177.396 176.870 -0.044 0.000 1.075 8 L CA 0.279 55.082 54.840 -0.062 0.000 0.839 8 L CB 0.690 42.732 42.059 -0.029 0.000 1.219 8 L HN 0.714 nan 8.230 nan 0.000 0.434 9 A N 3.825 126.580 122.820 -0.109 0.000 2.855 9 A HA 0.715 5.035 4.320 -0.000 0.000 0.301 9 A C 0.621 178.173 177.584 -0.054 0.000 1.076 9 A CA 0.163 52.126 52.037 -0.123 0.000 1.004 9 A CB -0.320 18.455 19.000 -0.376 0.000 1.152 9 A HN 0.734 nan 8.150 nan 0.000 0.531 10 G N -0.597 108.201 108.800 -0.003 0.000 3.134 10 G HA2 0.681 4.641 3.960 -0.000 0.000 0.158 10 G HA3 0.681 4.641 3.960 -0.000 0.000 0.158 10 G C 0.694 175.626 174.900 0.053 0.000 1.334 10 G CA -0.105 45.022 45.100 0.045 0.000 1.001 10 G HN 1.754 nan 8.290 nan 0.000 0.600 11 G N -1.690 107.134 108.800 0.040 0.000 2.795 11 G HA2 0.132 4.092 3.960 -0.000 0.000 0.664 11 G HA3 0.132 4.092 3.960 -0.000 0.000 0.664 11 G C 0.947 175.865 174.900 0.030 0.000 1.381 11 G CA 0.796 45.913 45.100 0.028 0.000 0.853 11 G HN 1.685 nan 8.290 nan 0.000 0.545 12 S N -1.027 114.675 115.700 0.003 0.000 2.456 12 S HA 0.415 4.885 4.470 -0.000 0.000 0.224 12 S C 2.231 176.789 174.600 -0.071 0.000 1.035 12 S CA 1.301 59.496 58.200 -0.008 0.000 0.940 12 S CB 0.317 63.505 63.200 -0.021 0.000 0.799 12 S HN 2.866 nan 8.310 nan 0.000 0.508 13 G N 1.393 110.130 108.800 -0.103 0.000 2.272 13 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.280 13 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.280 13 G C 0.513 175.196 174.900 -0.362 0.000 1.067 13 G CA 0.601 45.612 45.100 -0.149 0.000 0.902 13 G HN 0.441 nan 8.290 nan 0.000 0.500 14 T N -0.169 114.132 114.554 -0.422 0.000 2.684 14 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 14 T C 2.515 176.981 174.700 -0.390 0.000 1.036 14 T CA 1.689 63.414 62.100 -0.626 0.000 1.148 14 T CB -0.148 68.563 68.868 -0.261 0.000 0.863 14 T HN 0.574 nan 8.240 nan 0.000 0.436 15 R N 0.414 120.763 120.500 -0.252 0.000 2.139 15 R HA -0.027 4.313 4.340 -0.000 0.000 0.243 15 R C 2.013 178.104 176.300 -0.347 0.000 1.145 15 R CA 1.092 57.049 56.100 -0.238 0.000 0.976 15 R CB -0.393 29.777 30.300 -0.217 0.000 0.866 15 R HN 0.389 nan 8.270 nan 0.000 0.449 16 L N -0.391 120.664 121.223 -0.281 0.000 2.591 16 L HA 0.060 4.400 4.340 -0.000 0.000 0.228 16 L C 0.265 177.253 176.870 0.196 0.000 1.133 16 L CA -0.276 54.471 54.840 -0.154 0.000 0.880 16 L CB -0.316 41.709 42.059 -0.057 0.000 1.033 16 L HN 0.249 nan 8.230 nan 0.000 0.450 17 H N 1.628 120.752 119.070 0.091 0.000 3.092 17 H HA -0.047 4.508 4.556 -0.000 0.000 0.332 17 H C -1.270 174.169 175.328 0.184 0.000 1.029 17 H CA -1.003 55.114 56.048 0.116 0.000 1.376 17 H CB 0.650 30.449 29.762 0.062 0.000 1.329 17 H HN 0.021 nan 8.280 nan 0.000 0.598 18 P HA 0.071 nan 4.420 nan 0.000 0.261 18 P C 1.015 178.399 177.300 0.141 0.000 1.268 18 P CA 0.475 63.650 63.100 0.124 0.000 0.833 18 P CB 0.255 31.957 31.700 0.003 0.000 1.231 19 A N 1.364 124.279 122.820 0.158 0.000 1.915 19 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 19 A C 2.074 179.731 177.584 0.122 0.000 1.198 19 A CA 2.848 54.953 52.037 0.114 0.000 0.647 19 A CB -1.988 17.089 19.000 0.130 0.000 0.825 19 A HN 0.384 nan 8.150 nan 0.000 0.456 20 T N -1.470 113.194 114.554 0.183 0.000 3.160 20 T HA 0.232 4.582 4.350 -0.000 0.000 0.257 20 T C 1.482 176.289 174.700 0.179 0.000 1.147 20 T CA 0.754 62.949 62.100 0.158 0.000 1.064 20 T CB -0.323 68.611 68.868 0.110 0.000 0.949 20 T HN 0.349 nan 8.240 nan 0.000 0.526 21 L N 0.438 121.763 121.223 0.170 0.000 2.141 21 L HA 0.073 4.413 4.340 -0.000 0.000 0.209 21 L C 3.117 180.012 176.870 0.043 0.000 1.094 21 L CA 1.156 56.038 54.840 0.070 0.000 0.763 21 L CB -0.622 41.423 42.059 -0.023 0.000 0.908 21 L HN 0.373 nan 8.230 nan 0.000 0.437 22 A N -0.801 122.043 122.820 0.040 0.000 1.968 22 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 22 A C 1.047 178.637 177.584 0.009 0.000 1.169 22 A CA 0.988 53.034 52.037 0.015 0.000 0.638 22 A CB 0.101 19.106 19.000 0.008 0.000 0.812 22 A HN 0.363 nan 8.150 nan 0.000 0.446 23 I N -3.721 116.864 120.570 0.026 0.000 2.581 23 I HA 0.167 4.337 4.170 -0.000 0.000 0.312 23 I C -0.476 175.662 176.117 0.036 0.000 2.084 23 I CA -0.474 60.831 61.300 0.009 0.000 0.936 23 I CB 1.212 39.194 38.000 -0.030 0.000 1.527 23 I HN -0.044 nan 8.210 nan 0.000 0.666 24 S N 2.102 117.822 115.700 0.033 0.000 2.552 24 S HA 0.049 4.519 4.470 -0.000 0.000 0.289 24 S C 1.124 175.786 174.600 0.103 0.000 1.304 24 S CA 0.736 58.995 58.200 0.099 0.000 1.063 24 S CB 0.659 63.974 63.200 0.192 0.000 0.848 24 S HN 0.709 nan 8.310 nan 0.000 0.499 25 K N 3.198 123.659 120.400 0.103 0.000 2.286 25 K HA -0.179 4.141 4.320 -0.000 0.000 0.203 25 K C 1.350 178.030 176.600 0.133 0.000 1.045 25 K CA 1.817 58.157 56.287 0.088 0.000 0.935 25 K CB -0.121 32.410 32.500 0.052 0.000 0.737 25 K HN 0.634 nan 8.250 nan 0.000 0.460 26 Q N 0.130 120.064 119.800 0.223 0.000 2.403 26 Q HA 0.155 4.495 4.340 -0.000 0.000 0.203 26 Q C 1.183 177.402 176.000 0.365 0.000 0.932 26 Q CA 0.471 56.461 55.803 0.312 0.000 0.945 26 Q CB 0.381 29.336 28.738 0.362 0.000 1.045 26 Q HN 0.354 nan 8.270 nan 0.000 0.511 27 L N -0.914 120.430 121.223 0.201 0.000 2.609 27 L HA 0.219 4.559 4.340 -0.000 0.000 0.230 27 L C 0.069 176.961 176.870 0.036 0.000 1.087 27 L CA -0.152 54.728 54.840 0.067 0.000 0.874 27 L CB 0.117 42.096 42.059 -0.133 0.000 1.114 27 L HN 0.098 nan 8.230 nan 0.000 0.488 28 L N 0.487 121.741 121.223 0.051 0.000 2.473 28 L HA 0.202 4.542 4.340 -0.000 0.000 0.268 28 L C -2.231 174.665 176.870 0.043 0.000 1.215 28 L CA -1.783 53.077 54.840 0.033 0.000 0.823 28 L CB -0.606 41.477 42.059 0.041 0.000 1.099 28 L HN -0.225 nan 8.230 nan 0.000 0.483 29 P HA 0.166 nan 4.420 nan 0.000 0.284 29 P C -0.918 176.424 177.300 0.070 0.000 1.253 29 P CA -0.341 62.779 63.100 0.033 0.000 0.800 29 P CB 1.166 32.863 31.700 -0.006 0.000 0.961 30 V N 5.662 125.656 119.914 0.133 0.000 2.294 30 V HA 0.147 4.267 4.120 -0.000 0.000 0.272 30 V C 0.566 176.802 176.094 0.237 0.000 1.027 30 V CA 0.113 62.477 62.300 0.106 0.000 0.823 30 V CB -0.899 30.855 31.823 -0.115 0.000 1.030 30 V HN 0.679 nan 8.190 nan 0.000 0.457 31 Y N 4.575 124.903 120.300 0.046 0.000 2.765 31 Y HA -0.432 4.117 4.550 -0.000 0.000 0.475 31 Y C 1.393 177.318 175.900 0.041 0.000 1.123 31 Y CA 2.539 60.666 58.100 0.046 0.000 2.832 31 Y CB -0.986 37.509 38.460 0.058 0.000 1.104 31 Y HN 0.736 nan 8.280 nan 0.000 0.602 32 D N 1.087 121.356 120.400 -0.218 0.000 2.500 32 D HA 0.217 4.857 4.640 -0.000 0.000 0.217 32 D C 0.008 176.186 176.300 -0.204 0.000 1.159 32 D CA 0.606 54.389 54.000 -0.362 0.000 0.828 32 D CB 0.230 40.758 40.800 -0.454 0.000 1.039 32 D HN 0.707 nan 8.370 nan 0.000 0.512 33 K N -0.574 119.757 120.400 -0.116 0.000 2.551 33 K HA 0.531 4.851 4.320 -0.000 0.000 0.269 33 K C -3.458 173.035 176.600 -0.179 0.000 0.949 33 K CA -1.845 54.272 56.287 -0.284 0.000 0.849 33 K CB 1.917 34.221 32.500 -0.327 0.000 1.411 33 K HN -0.364 nan 8.250 nan 0.000 0.432 34 P HA -0.039 nan 4.420 nan 0.000 0.265 34 P C 0.594 177.994 177.300 0.168 0.000 1.193 34 P CA -0.281 62.753 63.100 -0.110 0.000 0.765 34 P CB 0.426 32.021 31.700 -0.175 0.000 0.823 35 M N 4.955 124.708 119.600 0.255 0.000 2.108 35 M HA -0.210 4.270 4.480 -0.000 0.000 0.257 35 M C 1.634 178.210 176.300 0.460 0.000 1.071 35 M CA 1.917 57.432 55.300 0.358 0.000 1.093 35 M CB -1.152 31.570 32.600 0.204 0.000 1.345 35 M HN 0.380 nan 8.290 nan 0.000 0.403 36 I N -0.740 120.073 120.570 0.404 0.000 2.335 36 I HA -0.339 3.831 4.170 -0.000 0.000 0.251 36 I C 1.616 178.009 176.117 0.461 0.000 1.129 36 I CA 1.288 62.831 61.300 0.405 0.000 1.402 36 I CB -0.269 37.973 38.000 0.403 0.000 1.069 36 I HN 0.319 nan 8.210 nan 0.000 0.424 37 Y N 0.415 120.846 120.300 0.220 0.000 2.181 37 Y HA -0.333 4.217 4.550 -0.000 0.000 0.284 37 Y C 2.287 178.203 175.900 0.026 0.000 1.179 37 Y CA 1.754 59.901 58.100 0.078 0.000 1.179 37 Y CB -1.411 36.998 38.460 -0.084 0.000 0.973 37 Y HN 0.279 nan 8.280 nan 0.000 0.519 38 Y N -0.423 120.080 120.300 0.337 0.000 2.089 38 Y HA -0.174 4.376 4.550 -0.000 0.000 0.282 38 Y C -0.010 176.049 175.900 0.265 0.000 1.139 38 Y CA 1.598 59.861 58.100 0.272 0.000 1.123 38 Y CB -2.157 36.436 38.460 0.222 0.000 0.980 38 Y HN 0.093 nan 8.280 nan 0.000 0.493 39 P HA -0.147 nan 4.420 nan 0.000 0.219 39 P C 1.804 179.243 177.300 0.232 0.000 1.150 39 P CA 1.131 64.417 63.100 0.309 0.000 0.814 39 P CB -0.038 31.815 31.700 0.255 0.000 0.787 40 L N 0.482 121.833 121.223 0.213 0.000 2.012 40 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 40 L C 2.314 179.286 176.870 0.170 0.000 1.073 40 L CA 2.116 57.056 54.840 0.168 0.000 0.748 40 L CB -1.565 40.591 42.059 0.162 0.000 0.891 40 L HN -0.140 nan 8.230 nan 0.000 0.431 41 S N -1.230 114.572 115.700 0.169 0.000 2.399 41 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 41 S C 1.792 176.517 174.600 0.208 0.000 1.022 41 S CA 1.554 59.850 58.200 0.160 0.000 0.983 41 S CB -0.532 62.748 63.200 0.133 0.000 0.803 41 S HN 0.613 nan 8.310 nan 0.000 0.480 42 T N 2.905 117.609 114.554 0.251 0.000 2.708 42 T HA 0.027 4.377 4.350 -0.000 0.000 0.266 42 T C 1.752 176.528 174.700 0.127 0.000 1.037 42 T CA 1.022 63.266 62.100 0.240 0.000 1.146 42 T CB -0.441 68.603 68.868 0.295 0.000 0.865 42 T HN 0.272 nan 8.240 nan 0.000 0.435 43 L N 0.381 121.683 121.223 0.131 0.000 2.012 43 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 43 L C 2.727 179.714 176.870 0.196 0.000 1.073 43 L CA 1.471 56.385 54.840 0.123 0.000 0.748 43 L CB -0.670 41.451 42.059 0.103 0.000 0.891 43 L HN 0.308 nan 8.230 nan 0.000 0.431 44 M N -0.470 119.277 119.600 0.244 0.000 2.106 44 M HA -0.262 4.218 4.480 -0.000 0.000 0.259 44 M C 2.236 178.680 176.300 0.241 0.000 1.068 44 M CA 1.853 57.374 55.300 0.369 0.000 1.100 44 M CB -0.489 32.307 32.600 0.327 0.000 1.351 44 M HN 0.232 nan 8.290 nan 0.000 0.404 45 L N -0.497 120.818 121.223 0.153 0.000 2.376 45 L HA -0.043 4.297 4.340 -0.000 0.000 0.219 45 L C 2.296 179.229 176.870 0.105 0.000 1.133 45 L CA 0.276 55.206 54.840 0.150 0.000 0.816 45 L CB -0.494 41.656 42.059 0.151 0.000 0.933 45 L HN 0.255 nan 8.230 nan 0.000 0.449 46 A N -0.446 122.418 122.820 0.073 0.000 2.278 46 A HA 0.340 4.660 4.320 -0.000 0.000 0.212 46 A C 1.701 179.370 177.584 0.142 0.000 1.213 46 A CA 0.575 52.638 52.037 0.044 0.000 0.840 46 A CB -0.489 18.595 19.000 0.139 0.000 0.866 46 A HN 0.464 nan 8.150 nan 0.000 0.489 47 G N -0.654 108.304 108.800 0.264 0.000 2.153 47 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.252 47 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.252 47 G C 0.062 175.204 174.900 0.404 0.000 0.994 47 G CA 0.423 45.773 45.100 0.417 0.000 0.698 47 G HN 0.509 nan 8.290 nan 0.000 0.521 48 I N -0.123 120.642 120.570 0.325 0.000 2.325 48 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 48 I C 1.470 177.619 176.117 0.052 0.000 1.019 48 I CA -0.613 60.784 61.300 0.162 0.000 1.302 48 I CB 1.279 39.368 38.000 0.148 0.000 1.401 48 I HN 0.061 nan 8.210 nan 0.000 0.485 49 R N 3.262 123.657 120.500 -0.175 0.000 2.344 49 R HA 0.135 4.475 4.340 -0.000 0.000 0.209 49 R C 0.224 176.435 176.300 -0.149 0.000 0.886 49 R CA 0.016 55.902 56.100 -0.358 0.000 1.040 49 R CB 0.528 30.419 30.300 -0.682 0.000 1.114 49 R HN 0.541 nan 8.270 nan 0.000 0.547 50 E N 1.760 121.932 120.200 -0.047 0.000 2.092 50 E HA 0.350 4.700 4.350 -0.000 0.000 0.271 50 E C -1.126 175.608 176.600 0.224 0.000 0.919 50 E CA -0.259 56.177 56.400 0.059 0.000 0.760 50 E CB 0.679 30.395 29.700 0.027 0.000 1.106 50 E HN 0.055 nan 8.360 nan 0.000 0.408 51 I N 4.720 125.382 120.570 0.154 0.000 2.619 51 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 51 I C -1.231 174.692 176.117 -0.324 0.000 1.100 51 I CA -1.178 60.138 61.300 0.027 0.000 1.043 51 I CB 1.905 39.891 38.000 -0.023 0.000 1.239 51 I HN 0.477 nan 8.210 nan 0.000 0.420 52 L N 7.572 128.395 121.223 -0.665 0.000 2.296 52 L HA 0.618 4.958 4.340 -0.000 0.000 0.286 52 L C -0.981 175.556 176.870 -0.555 0.000 1.023 52 L CA 0.020 54.334 54.840 -0.878 0.000 0.812 52 L CB 1.112 42.302 42.059 -1.448 0.000 1.223 52 L HN 0.403 nan 8.230 nan 0.000 0.421 53 I N 6.461 126.706 120.570 -0.541 0.000 2.321 53 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 53 I C -0.366 175.587 176.117 -0.273 0.000 0.998 53 I CA -0.187 60.872 61.300 -0.401 0.000 1.227 53 I CB 1.126 38.855 38.000 -0.450 0.000 1.368 53 I HN 0.504 nan 8.210 nan 0.000 0.466 54 I N 5.587 126.017 120.570 -0.233 0.000 2.354 54 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 54 I C 0.230 176.271 176.117 -0.128 0.000 0.989 54 I CA 0.116 61.327 61.300 -0.150 0.000 1.188 54 I CB 1.693 39.603 38.000 -0.150 0.000 1.342 54 I HN 0.560 nan 8.210 nan 0.000 0.457 55 S N 3.073 118.750 115.700 -0.038 0.000 2.840 55 S HA 0.558 5.028 4.470 -0.000 0.000 0.307 55 S C -0.288 174.354 174.600 0.069 0.000 1.180 55 S CA -0.483 57.730 58.200 0.021 0.000 0.846 55 S CB 1.627 64.892 63.200 0.109 0.000 1.233 55 S HN 0.715 nan 8.310 nan 0.000 0.548 56 T N 0.727 115.346 114.554 0.109 0.000 2.813 56 T HA 0.380 4.730 4.350 -0.000 0.000 0.297 56 T C -2.068 172.682 174.700 0.084 0.000 1.036 56 T CA -0.973 61.177 62.100 0.084 0.000 1.044 56 T CB 0.278 69.198 68.868 0.087 0.000 0.993 56 T HN 0.341 nan 8.240 nan 0.000 0.535 57 P HA -0.137 nan 4.420 nan 0.000 0.217 57 P C 1.899 179.226 177.300 0.045 0.000 1.150 57 P CA 1.057 64.184 63.100 0.046 0.000 0.832 57 P CB -0.040 31.679 31.700 0.031 0.000 0.787 58 Q N -0.590 119.238 119.800 0.046 0.000 2.172 58 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 58 Q C 0.887 176.907 176.000 0.033 0.000 0.964 58 Q CA 1.472 57.295 55.803 0.033 0.000 0.855 58 Q CB -0.992 27.763 28.738 0.028 0.000 0.918 58 Q HN 0.295 nan 8.270 nan 0.000 0.444 59 D N 0.572 121.019 120.400 0.079 0.000 2.367 59 D HA 0.052 4.692 4.640 -0.000 0.000 0.207 59 D C 1.335 177.740 176.300 0.174 0.000 1.034 59 D CA 0.491 54.537 54.000 0.076 0.000 0.861 59 D CB 0.294 41.203 40.800 0.182 0.000 0.943 59 D HN 0.185 nan 8.370 nan 0.000 0.515 60 T N 1.931 116.614 114.554 0.214 0.000 2.653 60 T HA -0.137 4.212 4.350 -0.000 0.000 0.268 60 T C -0.851 173.899 174.700 0.083 0.000 1.035 60 T CA 1.313 63.551 62.100 0.231 0.000 1.154 60 T CB -0.949 67.999 68.868 0.133 0.000 0.862 60 T HN 0.185 nan 8.240 nan 0.000 0.441 61 P HA 0.004 nan 4.420 nan 0.000 0.218 61 P C 1.352 178.585 177.300 -0.111 0.000 1.149 61 P CA 1.008 64.057 63.100 -0.085 0.000 0.817 61 P CB 0.005 31.667 31.700 -0.064 0.000 0.785 62 R N -1.768 118.649 120.500 -0.137 0.000 2.090 62 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 62 R C 2.096 178.251 176.300 -0.242 0.000 1.110 62 R CA 1.097 57.063 56.100 -0.224 0.000 0.973 62 R CB -0.890 29.217 30.300 -0.322 0.000 0.869 62 R HN 0.218 nan 8.270 nan 0.000 0.440 63 F N 1.370 121.322 119.950 0.003 0.000 2.134 63 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 63 F C 2.524 178.318 175.800 -0.010 0.000 1.097 63 F CA 1.333 59.379 58.000 0.077 0.000 1.264 63 F CB -0.209 38.911 39.000 0.201 0.000 1.001 63 F HN 0.027 nan 8.300 nan 0.000 0.479 64 Q N -0.101 119.607 119.800 -0.153 0.000 2.084 64 Q HA -0.288 4.052 4.340 -0.000 0.000 0.202 64 Q C 2.248 178.144 176.000 -0.175 0.000 0.978 64 Q CA 1.788 57.304 55.803 -0.478 0.000 0.844 64 Q CB -0.412 27.969 28.738 -0.595 0.000 0.898 64 Q HN 0.532 nan 8.270 nan 0.000 0.426 65 Q N 0.613 120.340 119.800 -0.121 0.000 2.084 65 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 65 Q C 2.139 178.117 176.000 -0.035 0.000 0.978 65 Q CA 1.044 56.800 55.803 -0.078 0.000 0.844 65 Q CB -0.074 28.618 28.738 -0.077 0.000 0.898 65 Q HN 0.333 nan 8.270 nan 0.000 0.426 66 L N 0.352 121.576 121.223 0.001 0.000 2.012 66 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 66 L C 1.865 178.775 176.870 0.066 0.000 1.073 66 L CA 1.844 56.727 54.840 0.071 0.000 0.748 66 L CB -0.223 41.920 42.059 0.141 0.000 0.891 66 L HN 0.336 nan 8.230 nan 0.000 0.431 67 L N -1.836 119.432 121.223 0.075 0.000 2.575 67 L HA 0.404 4.743 4.340 -0.000 0.000 0.228 67 L C 1.440 178.236 176.870 -0.125 0.000 1.075 67 L CA 0.178 54.989 54.840 -0.048 0.000 0.867 67 L CB -0.652 41.488 42.059 0.136 0.000 1.097 67 L HN 0.472 nan 8.230 nan 0.000 0.485 68 G N 2.153 110.944 108.800 -0.014 0.000 2.575 68 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.267 68 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.267 68 G C 0.213 175.160 174.900 0.079 0.000 1.264 68 G CA 0.438 45.521 45.100 -0.029 0.000 0.935 68 G HN 0.514 nan 8.290 nan 0.000 0.568 69 D N 0.151 120.563 120.400 0.020 0.000 2.349 69 D HA 0.369 5.009 4.640 -0.000 0.000 0.224 69 D C 1.934 178.222 176.300 -0.020 0.000 1.029 69 D CA 1.386 55.414 54.000 0.047 0.000 0.879 69 D CB -0.382 40.438 40.800 0.033 0.000 0.906 69 D HN 2.209 nan 8.370 nan 0.000 0.528 70 G N 0.179 108.915 108.800 -0.106 0.000 2.184 70 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.264 70 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.264 70 G C 1.345 176.198 174.900 -0.079 0.000 0.975 70 G CA 1.074 46.085 45.100 -0.149 0.000 0.642 70 G HN 0.707 nan 8.290 nan 0.000 0.536 71 S N 0.592 116.258 115.700 -0.056 0.000 2.402 71 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 71 S C 1.891 176.507 174.600 0.027 0.000 1.030 71 S CA 1.679 59.874 58.200 -0.008 0.000 1.003 71 S CB -0.328 62.868 63.200 -0.007 0.000 0.813 71 S HN 0.471 nan 8.310 nan 0.000 0.477 72 N N 0.331 119.012 118.700 -0.031 0.000 2.443 72 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 72 N C 0.019 175.714 175.510 0.308 0.000 1.037 72 N CA 0.897 53.981 53.050 0.056 0.000 0.896 72 N CB -0.287 38.169 38.487 -0.052 0.000 0.959 72 N HN 0.666 nan 8.380 nan 0.000 0.442 73 W N -0.459 120.886 121.300 0.074 0.000 2.653 73 W HA 0.473 5.133 4.660 -0.000 0.000 0.391 73 W C 1.020 177.618 176.519 0.132 0.000 0.962 73 W CA -0.635 56.772 57.345 0.103 0.000 1.900 73 W CB -0.815 28.698 29.460 0.088 0.000 1.176 73 W HN -0.002 nan 8.180 nan 0.000 0.582 74 G N 1.364 110.319 108.800 0.258 0.000 2.179 74 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.257 74 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.257 74 G C -0.008 174.891 174.900 -0.001 0.000 1.010 74 G CA 0.498 45.686 45.100 0.147 0.000 0.736 74 G HN 0.221 nan 8.290 nan 0.000 0.513 75 L N -1.004 120.242 121.223 0.038 0.000 2.298 75 L HA 0.759 5.099 4.340 -0.000 0.000 0.268 75 L C -0.296 176.546 176.870 -0.046 0.000 1.010 75 L CA -1.078 53.736 54.840 -0.044 0.000 0.812 75 L CB 1.624 43.719 42.059 0.060 0.000 1.331 75 L HN 0.107 nan 8.230 nan 0.000 0.450 76 D N 1.327 121.695 120.400 -0.053 0.000 2.440 76 D HA 0.435 5.075 4.640 -0.000 0.000 0.252 76 D C -1.222 175.064 176.300 -0.024 0.000 1.180 76 D CA -0.210 53.775 54.000 -0.025 0.000 0.894 76 D CB 0.664 41.453 40.800 -0.019 0.000 1.111 76 D HN 0.267 nan 8.370 nan 0.000 0.544 77 L N 2.643 123.836 121.223 -0.049 0.000 2.309 77 L HA 0.552 4.891 4.340 -0.000 0.000 0.282 77 L C 0.408 177.163 176.870 -0.191 0.000 1.036 77 L CA -0.700 54.046 54.840 -0.156 0.000 0.806 77 L CB 1.681 43.634 42.059 -0.178 0.000 1.220 77 L HN 0.309 nan 8.230 nan 0.000 0.429 78 Q N 1.415 120.984 119.800 -0.385 0.000 2.528 78 Q HA 0.610 4.950 4.340 -0.000 0.000 0.289 78 Q C -1.874 173.758 176.000 -0.613 0.000 1.091 78 Q CA -0.800 54.836 55.803 -0.278 0.000 0.797 78 Q CB 3.068 31.716 28.738 -0.151 0.000 1.466 78 Q HN 0.343 nan 8.270 nan 0.000 0.436 79 Y N -0.632 119.598 120.300 -0.116 0.000 2.492 79 Y HA 0.801 5.350 4.550 -0.000 0.000 0.346 79 Y C -0.550 175.291 175.900 -0.098 0.000 0.997 79 Y CA -0.867 57.169 58.100 -0.107 0.000 1.025 79 Y CB 2.262 40.696 38.460 -0.044 0.000 1.263 79 Y HN 0.680 nan 8.280 nan 0.000 0.454 80 A N 1.211 124.041 122.820 0.017 0.000 2.566 80 A HA 0.860 5.180 4.320 -0.000 0.000 0.292 80 A C -1.764 175.829 177.584 0.015 0.000 1.112 80 A CA -0.839 51.202 52.037 0.006 0.000 0.707 80 A CB 1.253 20.224 19.000 -0.049 0.000 1.302 80 A HN 0.463 nan 8.150 nan 0.000 0.409 81 V N 1.415 121.340 119.914 0.018 0.000 2.439 81 V HA 0.416 4.536 4.120 -0.000 0.000 0.282 81 V C 0.233 176.329 176.094 0.003 0.000 1.039 81 V CA -0.305 62.007 62.300 0.021 0.000 0.913 81 V CB 1.381 33.221 31.823 0.028 0.000 0.983 81 V HN 0.887 nan 8.190 nan 0.000 0.460 82 Q N 6.209 126.011 119.800 0.003 0.000 2.340 82 Q HA 0.318 4.657 4.340 -0.000 0.000 0.259 82 Q C -1.948 174.059 176.000 0.012 0.000 0.964 82 Q CA -1.709 54.093 55.803 -0.001 0.000 0.900 82 Q CB 2.043 30.775 28.738 -0.011 0.000 1.228 82 Q HN 0.442 nan 8.270 nan 0.000 0.449 83 P HA -0.108 nan 4.420 nan 0.000 0.216 83 P C -0.326 176.984 177.300 0.017 0.000 1.150 83 P CA 0.917 64.026 63.100 0.015 0.000 0.837 83 P CB 0.330 32.037 31.700 0.011 0.000 0.786 84 S N -2.569 113.140 115.700 0.014 0.000 2.537 84 S HA 0.416 4.886 4.470 -0.000 0.000 0.270 84 S C -2.943 171.665 174.600 0.013 0.000 1.142 84 S CA -1.659 56.550 58.200 0.016 0.000 0.870 84 S CB 1.227 64.435 63.200 0.014 0.000 1.112 84 S HN -0.219 nan 8.310 nan 0.000 0.466 85 P HA 0.325 nan 4.420 nan 0.000 0.237 85 P C -0.765 176.542 177.300 0.011 0.000 1.788 85 P CA -0.078 63.030 63.100 0.013 0.000 1.061 85 P CB -0.296 31.413 31.700 0.015 0.000 1.967 86 D N 1.158 121.563 120.400 0.010 0.000 2.388 86 D HA 0.322 4.962 4.640 -0.000 0.000 0.221 86 D C 1.127 177.434 176.300 0.011 0.000 1.133 86 D CA 0.492 54.498 54.000 0.010 0.000 0.831 86 D CB 0.385 41.190 40.800 0.009 0.000 0.962 86 D HN 0.402 nan 8.370 nan 0.000 0.502 87 G N -0.281 108.526 108.800 0.013 0.000 2.326 87 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.478 87 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.478 87 G C 0.438 175.347 174.900 0.016 0.000 1.551 87 G CA -0.895 44.216 45.100 0.018 0.000 0.946 87 G HN 0.092 nan 8.290 nan 0.000 0.671 88 L N 1.038 122.276 121.223 0.025 0.000 2.042 88 L HA -0.116 4.223 4.340 -0.000 0.000 0.210 88 L C 3.240 180.121 176.870 0.018 0.000 1.076 88 L CA 2.259 57.111 54.840 0.020 0.000 0.749 88 L CB -0.522 41.555 42.059 0.031 0.000 0.893 88 L HN 0.878 nan 8.230 nan 0.000 0.432 89 A N -0.798 122.050 122.820 0.047 0.000 2.125 89 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 89 A C 2.139 179.782 177.584 0.098 0.000 1.156 89 A CA 1.089 53.198 52.037 0.119 0.000 0.671 89 A CB -0.398 18.647 19.000 0.074 0.000 0.794 89 A HN 0.503 nan 8.150 nan 0.000 0.459 90 Q N -0.691 119.124 119.800 0.025 0.000 2.291 90 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 90 Q C 2.293 178.256 176.000 -0.060 0.000 0.976 90 Q CA 0.932 56.735 55.803 -0.001 0.000 0.875 90 Q CB -0.378 28.355 28.738 -0.009 0.000 0.927 90 Q HN 0.741 nan 8.270 nan 0.000 0.450 91 A N 0.335 123.062 122.820 -0.154 0.000 1.978 91 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 91 A C 1.565 178.869 177.584 -0.467 0.000 1.170 91 A CA 1.197 53.024 52.037 -0.349 0.000 0.636 91 A CB -0.645 18.044 19.000 -0.518 0.000 0.810 91 A HN 0.345 nan 8.150 nan 0.000 0.448 92 F N -0.481 119.456 119.950 -0.021 0.000 2.456 92 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 92 F C 1.935 177.732 175.800 -0.005 0.000 1.104 92 F CA 0.549 58.539 58.000 -0.017 0.000 1.435 92 F CB -0.144 38.815 39.000 -0.070 0.000 1.078 92 F HN 0.105 nan 8.300 nan 0.000 0.546 93 L N -0.620 120.652 121.223 0.082 0.000 2.084 93 L HA -0.076 4.264 4.340 -0.000 0.000 0.202 93 L C 2.261 179.147 176.870 0.026 0.000 1.074 93 L CA 1.034 55.906 54.840 0.053 0.000 0.757 93 L CB -0.629 41.451 42.059 0.035 0.000 0.918 93 L HN 0.054 nan 8.230 nan 0.000 0.444 94 I N 0.433 120.998 120.570 -0.009 0.000 2.208 94 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 94 I C 2.131 178.240 176.117 -0.012 0.000 1.097 94 I CA 1.608 62.896 61.300 -0.021 0.000 1.363 94 I CB -0.527 37.441 38.000 -0.052 0.000 1.051 94 I HN 0.258 nan 8.210 nan 0.000 0.413 95 G N -0.286 108.498 108.800 -0.025 0.000 3.262 95 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.228 95 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.228 95 G C 1.251 176.243 174.900 0.153 0.000 1.197 95 G CA -0.030 45.100 45.100 0.050 0.000 0.819 95 G HN 0.443 nan 8.290 nan 0.000 0.531 96 E N 0.492 120.758 120.200 0.111 0.000 2.058 96 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 96 E C 2.247 178.909 176.600 0.104 0.000 0.997 96 E CA 1.491 57.959 56.400 0.113 0.000 0.801 96 E CB -0.095 29.652 29.700 0.078 0.000 0.746 96 E HN 0.324 nan 8.360 nan 0.000 0.450 97 S N -0.098 115.664 115.700 0.102 0.000 2.406 97 S HA -0.081 4.388 4.470 -0.000 0.000 0.228 97 S C 1.417 176.079 174.600 0.104 0.000 1.020 97 S CA 0.828 59.078 58.200 0.083 0.000 0.965 97 S CB -0.386 62.857 63.200 0.073 0.000 0.798 97 S HN 0.434 nan 8.310 nan 0.000 0.488 98 F N 2.574 122.526 119.950 0.003 0.000 2.102 98 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 98 F C 1.747 177.553 175.800 0.010 0.000 1.105 98 F CA 1.203 59.201 58.000 -0.004 0.000 1.239 98 F CB -0.428 38.558 39.000 -0.023 0.000 0.991 98 F HN 0.094 nan 8.300 nan 0.000 0.474 99 I N 0.365 120.898 120.570 -0.062 0.000 2.226 99 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 99 I C 2.140 178.176 176.117 -0.135 0.000 1.100 99 I CA 0.980 62.196 61.300 -0.140 0.000 1.374 99 I CB -1.434 36.623 38.000 0.095 0.000 1.057 99 I HN 0.480 nan 8.210 nan 0.000 0.413 100 G N 1.393 110.160 108.800 -0.056 0.000 2.611 100 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.301 100 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.301 100 G C 0.334 175.220 174.900 -0.025 0.000 1.233 100 G CA 0.534 45.609 45.100 -0.042 0.000 0.993 100 G HN 0.401 nan 8.290 nan 0.000 0.553 101 N N 2.625 121.306 118.700 -0.032 0.000 2.453 101 N HA 0.229 4.969 4.740 -0.000 0.000 0.270 101 N C -0.567 174.934 175.510 -0.015 0.000 1.195 101 N CA 0.208 53.250 53.050 -0.014 0.000 0.902 101 N CB 0.263 38.743 38.487 -0.012 0.000 1.186 101 N HN 0.501 nan 8.380 nan 0.000 0.510 102 D N 0.272 120.657 120.400 -0.025 0.000 2.326 102 D HA 0.319 4.959 4.640 -0.000 0.000 0.248 102 D C 0.717 177.034 176.300 0.027 0.000 1.001 102 D CA -0.514 53.475 54.000 -0.018 0.000 0.961 102 D CB 2.254 43.015 40.800 -0.066 0.000 1.183 102 D HN -0.074 nan 8.370 nan 0.000 0.502 103 L N 0.857 122.105 121.223 0.042 0.000 2.483 103 L HA 0.114 4.454 4.340 -0.000 0.000 0.275 103 L C 0.916 177.853 176.870 0.111 0.000 1.220 103 L CA 0.391 55.282 54.840 0.086 0.000 0.833 103 L CB 0.433 42.538 42.059 0.077 0.000 1.102 103 L HN 0.472 nan 8.230 nan 0.000 0.490 104 S N 0.753 116.563 115.700 0.183 0.000 2.685 104 S HA 0.939 5.409 4.470 -0.000 0.000 0.282 104 S C -0.954 173.777 174.600 0.218 0.000 1.159 104 S CA -0.614 57.723 58.200 0.229 0.000 0.833 104 S CB 2.298 65.710 63.200 0.353 0.000 1.151 104 S HN 0.823 nan 8.310 nan 0.000 0.485 105 A N 0.188 123.107 122.820 0.164 0.000 2.547 105 A HA 0.790 5.110 4.320 -0.000 0.000 0.297 105 A C -1.791 175.826 177.584 0.055 0.000 1.056 105 A CA -0.634 51.361 52.037 -0.070 0.000 0.688 105 A CB 1.568 20.329 19.000 -0.397 0.000 1.282 105 A HN 1.379 nan 8.150 nan 0.000 0.400 106 L N 2.163 123.441 121.223 0.093 0.000 2.385 106 L HA 0.844 5.184 4.340 -0.000 0.000 0.273 106 L C -1.313 175.655 176.870 0.163 0.000 0.990 106 L CA -0.596 54.342 54.840 0.163 0.000 0.821 106 L CB 1.829 44.083 42.059 0.324 0.000 1.279 106 L HN 0.848 nan 8.230 nan 0.000 0.412 107 V N 6.059 126.040 119.914 0.112 0.000 2.604 107 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 107 V C -0.482 175.718 176.094 0.178 0.000 1.043 107 V CA -0.736 61.653 62.300 0.148 0.000 0.888 107 V CB 2.079 33.971 31.823 0.114 0.000 0.995 107 V HN 0.748 nan 8.190 nan 0.000 0.429 108 L N 5.631 126.997 121.223 0.238 0.000 2.397 108 L HA 0.370 4.710 4.340 -0.000 0.000 0.271 108 L C 1.831 178.802 176.870 0.169 0.000 1.148 108 L CA 0.460 55.422 54.840 0.204 0.000 0.825 108 L CB 0.932 43.144 42.059 0.254 0.000 1.117 108 L HN 0.834 nan 8.230 nan 0.000 0.456 109 G N 1.290 110.158 108.800 0.113 0.000 2.448 109 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 109 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 109 G C 0.816 175.792 174.900 0.128 0.000 1.127 109 G CA 0.761 45.924 45.100 0.105 0.000 0.766 109 G HN 0.877 nan 8.290 nan 0.000 0.552 110 D N -0.656 119.807 120.400 0.105 0.000 2.368 110 D HA 0.029 4.669 4.640 -0.000 0.000 0.218 110 D C 0.256 176.565 176.300 0.015 0.000 1.112 110 D CA -0.473 53.563 54.000 0.061 0.000 0.834 110 D CB -0.667 40.152 40.800 0.031 0.000 0.953 110 D HN 0.194 nan 8.370 nan 0.000 0.505 111 N N 0.654 119.402 118.700 0.080 0.000 2.479 111 N HA 0.346 5.086 4.740 -0.000 0.000 0.285 111 N C -1.047 174.460 175.510 -0.006 0.000 1.075 111 N CA -0.507 52.553 53.050 0.017 0.000 0.967 111 N CB 1.953 40.573 38.487 0.221 0.000 1.137 111 N HN 0.122 nan 8.380 nan 0.000 0.472 112 L N 3.460 124.544 121.223 -0.231 0.000 2.356 112 L HA 0.485 4.825 4.340 -0.000 0.000 0.277 112 L C -1.575 175.122 176.870 -0.288 0.000 0.996 112 L CA -0.699 54.049 54.840 -0.154 0.000 0.822 112 L CB 0.884 42.764 42.059 -0.298 0.000 1.256 112 L HN 0.527 nan 8.230 nan 0.000 0.413 113 Y N 3.936 124.247 120.300 0.019 0.000 2.524 113 Y HA 0.610 5.160 4.550 -0.000 0.000 0.344 113 Y C -0.975 174.839 175.900 -0.142 0.000 1.012 113 Y CA -0.572 57.408 58.100 -0.200 0.000 1.068 113 Y CB 2.125 40.239 38.460 -0.578 0.000 1.249 113 Y HN 0.514 nan 8.280 nan 0.000 0.468 114 Y N 0.006 120.213 120.300 -0.156 0.000 2.465 114 Y HA 0.639 5.189 4.550 -0.000 0.000 0.323 114 Y C -0.885 175.116 175.900 0.168 0.000 1.191 114 Y CA -0.605 57.506 58.100 0.019 0.000 1.082 114 Y CB 1.769 40.353 38.460 0.206 0.000 1.334 114 Y HN 0.859 nan 8.280 nan 0.000 0.449 115 G N 2.782 111.105 108.800 -0.795 0.000 2.368 115 G HA2 0.225 4.185 3.960 -0.000 0.000 0.303 115 G HA3 0.225 4.185 3.960 -0.000 0.000 0.303 115 G C -2.254 172.545 174.900 -0.168 0.000 1.590 115 G CA -1.103 43.736 45.100 -0.435 0.000 0.938 115 G HN 1.088 nan 8.290 nan 0.000 0.675 116 H N 0.915 119.814 119.070 -0.283 0.000 3.070 116 H HA 0.357 4.912 4.556 -0.000 0.000 0.313 116 H C 0.798 176.134 175.328 0.015 0.000 0.997 116 H CA 2.010 57.984 56.048 -0.123 0.000 1.438 116 H CB 0.533 30.216 29.762 -0.132 0.000 1.455 116 H HN 0.634 nan 8.280 nan 0.000 0.575 117 D N 2.966 123.116 120.400 -0.415 0.000 3.041 117 D HA -0.271 4.368 4.640 -0.000 0.000 0.220 117 D C 0.785 177.173 176.300 0.147 0.000 1.157 117 D CA 0.958 54.833 54.000 -0.208 0.000 0.876 117 D CB -1.764 38.866 40.800 -0.284 0.000 1.107 117 D HN 0.517 nan 8.370 nan 0.000 0.422 118 F N 0.543 120.555 119.950 0.104 0.000 2.171 118 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 118 F C 2.314 178.081 175.800 -0.055 0.000 1.090 118 F CA 2.185 60.213 58.000 0.047 0.000 1.293 118 F CB -0.302 38.725 39.000 0.045 0.000 1.013 118 F HN 0.236 nan 8.300 nan 0.000 0.486 119 H N 0.200 119.231 119.070 -0.064 0.000 2.319 119 H HA -0.181 4.375 4.556 -0.000 0.000 0.297 119 H C 2.049 177.265 175.328 -0.186 0.000 1.097 119 H CA 2.557 58.507 56.048 -0.164 0.000 1.285 119 H CB -0.232 29.474 29.762 -0.094 0.000 1.368 119 H HN 0.265 nan 8.280 nan 0.000 0.495 120 E N -0.254 119.823 120.200 -0.206 0.000 2.077 120 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 120 E C 2.239 178.705 176.600 -0.223 0.000 0.989 120 E CA 0.972 57.254 56.400 -0.197 0.000 0.800 120 E CB -0.427 29.227 29.700 -0.077 0.000 0.746 120 E HN 0.368 nan 8.360 nan 0.000 0.452 121 L N 0.378 121.482 121.223 -0.198 0.000 2.046 121 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 121 L C 1.894 178.555 176.870 -0.349 0.000 1.077 121 L CA 1.603 56.313 54.840 -0.216 0.000 0.747 121 L CB -0.408 41.507 42.059 -0.240 0.000 0.896 121 L HN 0.164 nan 8.230 nan 0.000 0.432 122 L N -0.983 119.898 121.223 -0.570 0.000 2.046 122 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 122 L C 2.513 179.117 176.870 -0.443 0.000 1.077 122 L CA 1.288 55.807 54.840 -0.535 0.000 0.747 122 L CB -1.432 40.257 42.059 -0.615 0.000 0.896 122 L HN 0.460 nan 8.230 nan 0.000 0.432 123 G N -0.982 107.550 108.800 -0.446 0.000 2.421 123 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 123 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 123 G C 1.734 176.465 174.900 -0.281 0.000 1.171 123 G CA 0.855 45.740 45.100 -0.358 0.000 0.775 123 G HN 0.314 nan 8.290 nan 0.000 0.543 124 S N 1.017 116.564 115.700 -0.256 0.000 2.365 124 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 124 S C 2.773 177.203 174.600 -0.284 0.000 1.039 124 S CA 1.546 59.618 58.200 -0.212 0.000 1.033 124 S CB -0.444 62.662 63.200 -0.157 0.000 0.887 124 S HN 0.606 nan 8.310 nan 0.000 0.447 125 A N 0.395 122.962 122.820 -0.422 0.000 1.898 125 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 125 A C 2.299 179.432 177.584 -0.753 0.000 1.181 125 A CA 1.811 53.446 52.037 -0.670 0.000 0.620 125 A CB -1.017 17.394 19.000 -0.983 0.000 0.819 125 A HN 0.447 nan 8.150 nan 0.000 0.442 126 S N -0.660 114.604 115.700 -0.727 0.000 2.382 126 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 126 S C 2.055 176.566 174.600 -0.147 0.000 1.027 126 S CA 1.665 59.671 58.200 -0.323 0.000 0.991 126 S CB -0.299 62.849 63.200 -0.086 0.000 0.823 126 S HN 0.686 nan 8.310 nan 0.000 0.469 127 Q N 0.284 119.983 119.800 -0.169 0.000 2.435 127 Q HA 0.105 4.445 4.340 -0.000 0.000 0.207 127 Q C 0.483 176.428 176.000 -0.092 0.000 0.956 127 Q CA 0.348 56.091 55.803 -0.100 0.000 0.917 127 Q CB 0.133 28.814 28.738 -0.095 0.000 0.997 127 Q HN 0.414 nan 8.270 nan 0.000 0.497 128 R N 0.678 121.101 120.500 -0.129 0.000 2.738 128 R HA 0.046 4.386 4.340 -0.000 0.000 0.268 128 R C 0.485 176.751 176.300 -0.056 0.000 1.062 128 R CA 0.504 56.545 56.100 -0.098 0.000 1.158 128 R CB 0.323 30.546 30.300 -0.129 0.000 1.046 128 R HN 0.220 nan 8.270 nan 0.000 0.493 129 Q N -0.360 119.420 119.800 -0.034 0.000 2.139 129 Q HA 0.146 4.486 4.340 -0.000 0.000 0.219 129 Q C -0.409 175.596 176.000 0.008 0.000 0.805 129 Q CA 0.002 55.801 55.803 -0.007 0.000 1.024 129 Q CB 1.752 30.487 28.738 -0.005 0.000 1.163 129 Q HN 0.485 nan 8.270 nan 0.000 0.485 130 T N -1.061 113.494 114.554 0.002 0.000 2.853 130 T HA 0.598 4.948 4.350 -0.000 0.000 0.311 130 T C -0.138 174.575 174.700 0.021 0.000 1.307 130 T CA 0.423 62.539 62.100 0.027 0.000 1.019 130 T CB 1.378 70.258 68.868 0.021 0.000 1.264 130 T HN 0.459 nan 8.240 nan 0.000 0.497 131 G N 1.492 110.346 108.800 0.089 0.000 2.601 131 G HA2 0.305 4.265 3.960 -0.000 0.000 0.261 131 G HA3 0.305 4.265 3.960 -0.000 0.000 0.261 131 G C -0.071 174.719 174.900 -0.182 0.000 1.289 131 G CA -0.037 45.113 45.100 0.084 0.000 0.920 131 G HN 1.603 nan 8.290 nan 0.000 0.571 132 A N -1.103 121.465 122.820 -0.419 0.000 2.374 132 A HA 0.898 5.217 4.320 -0.000 0.000 0.317 132 A C -0.042 177.314 177.584 -0.381 0.000 1.094 132 A CA 0.656 52.321 52.037 -0.621 0.000 0.765 132 A CB 1.833 20.180 19.000 -1.088 0.000 1.268 132 A HN 1.861 nan 8.150 nan 0.000 0.438 133 S N 0.019 115.486 115.700 -0.388 0.000 2.532 133 S HA 0.721 5.191 4.470 -0.000 0.000 0.299 133 S C -0.379 173.968 174.600 -0.421 0.000 1.105 133 S CA -0.385 57.577 58.200 -0.397 0.000 1.018 133 S CB 1.475 64.403 63.200 -0.453 0.000 1.021 133 S HN 1.790 nan 8.310 nan 0.000 0.483 134 V N -0.073 119.533 119.914 -0.513 0.000 3.130 134 V HA 0.844 4.964 4.120 -0.000 0.000 0.310 134 V C -1.801 173.855 176.094 -0.730 0.000 1.158 134 V CA -1.093 60.922 62.300 -0.476 0.000 1.029 134 V CB 1.541 33.282 31.823 -0.136 0.000 1.057 134 V HN 0.701 nan 8.190 nan 0.000 0.436 135 F N 1.301 121.177 119.950 -0.124 0.000 2.482 135 F HA 0.878 5.405 4.527 -0.000 0.000 0.331 135 F C 0.562 176.324 175.800 -0.063 0.000 1.115 135 F CA -0.349 57.593 58.000 -0.097 0.000 0.955 135 F CB 2.133 41.042 39.000 -0.151 0.000 1.136 135 F HN 0.890 nan 8.300 nan 0.000 0.452 136 A N 3.377 126.334 122.820 0.229 0.000 2.276 136 A HA 0.640 4.960 4.320 -0.000 0.000 0.316 136 A C -1.959 175.899 177.584 0.458 0.000 1.229 136 A CA -0.513 51.705 52.037 0.301 0.000 0.851 136 A CB 0.379 19.602 19.000 0.371 0.000 1.165 136 A HN 0.746 nan 8.150 nan 0.000 0.513 137 Y N 2.561 123.020 120.300 0.264 0.000 2.406 137 Y HA 0.336 4.886 4.550 -0.000 0.000 0.340 137 Y C 0.017 176.030 175.900 0.188 0.000 0.975 137 Y CA -0.645 57.616 58.100 0.268 0.000 1.056 137 Y CB 1.240 39.773 38.460 0.123 0.000 1.210 137 Y HN 0.795 nan 8.280 nan 0.000 0.448 138 H N 5.975 124.864 119.070 -0.301 0.000 2.899 138 H HA 0.445 5.001 4.556 -0.000 0.000 0.303 138 H C -0.879 174.279 175.328 -0.283 0.000 1.042 138 H CA 0.624 56.314 56.048 -0.597 0.000 1.479 138 H CB 0.383 29.761 29.762 -0.640 0.000 1.493 138 H HN 0.615 nan 8.280 nan 0.000 0.534 139 V N 3.428 123.206 119.914 -0.226 0.000 3.001 139 V HA 0.184 4.304 4.120 -0.000 0.000 0.314 139 V C 0.956 177.010 176.094 -0.068 0.000 1.099 139 V CA -1.013 61.291 62.300 0.006 0.000 0.989 139 V CB 1.755 33.669 31.823 0.152 0.000 1.040 139 V HN 0.610 nan 8.190 nan 0.000 0.434 140 L N 0.620 121.864 121.223 0.035 0.000 2.046 140 L HA 0.185 4.525 4.340 -0.000 0.000 0.208 140 L C 1.012 177.899 176.870 0.028 0.000 1.077 140 L CA 1.989 56.847 54.840 0.031 0.000 0.747 140 L CB -0.395 41.691 42.059 0.044 0.000 0.896 140 L HN 0.892 nan 8.230 nan 0.000 0.432 141 D N -0.215 120.230 120.400 0.075 0.000 2.634 141 D HA 0.217 4.857 4.640 -0.000 0.000 0.318 141 D C -1.790 174.602 176.300 0.153 0.000 1.226 141 D CA -1.138 52.910 54.000 0.081 0.000 0.899 141 D CB 0.858 41.692 40.800 0.057 0.000 1.025 141 D HN 0.220 nan 8.370 nan 0.000 0.501 142 P HA -0.167 nan 4.420 nan 0.000 0.223 142 P C 1.342 178.754 177.300 0.187 0.000 1.144 142 P CA 0.855 64.079 63.100 0.205 0.000 0.783 142 P CB 0.373 32.123 31.700 0.083 0.000 0.771 143 E N 1.257 121.512 120.200 0.091 0.000 2.331 143 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 143 E C 1.489 178.078 176.600 -0.019 0.000 1.008 143 E CA 0.983 57.405 56.400 0.037 0.000 0.843 143 E CB -0.761 28.947 29.700 0.014 0.000 0.761 143 E HN 0.327 nan 8.360 nan 0.000 0.507 144 R N -0.696 119.746 120.500 -0.096 0.000 2.310 144 R HA 0.178 4.517 4.340 -0.000 0.000 0.202 144 R C 0.005 175.971 176.300 -0.558 0.000 0.933 144 R CA 0.273 56.152 56.100 -0.368 0.000 1.054 144 R CB 0.127 30.070 30.300 -0.595 0.000 0.985 144 R HN 0.181 nan 8.270 nan 0.000 0.489 145 Y N -1.620 118.743 120.300 0.105 0.000 2.705 145 Y HA 0.452 5.002 4.550 -0.000 0.000 0.332 145 Y C 0.866 176.842 175.900 0.125 0.000 1.157 145 Y CA -1.485 56.704 58.100 0.149 0.000 1.091 145 Y CB 0.806 39.400 38.460 0.223 0.000 1.301 145 Y HN -0.130 nan 8.280 nan 0.000 0.488 146 G N 0.592 109.604 108.800 0.354 0.000 2.378 146 G HA2 0.447 4.407 3.960 -0.000 0.000 0.255 146 G HA3 0.447 4.407 3.960 -0.000 0.000 0.255 146 G C -1.296 173.729 174.900 0.208 0.000 1.270 146 G CA -0.167 45.072 45.100 0.232 0.000 0.876 146 G HN 0.323 nan 8.290 nan 0.000 0.521 147 V N 3.062 123.060 119.914 0.141 0.000 2.487 147 V HA 0.412 4.532 4.120 -0.000 0.000 0.298 147 V C -0.046 176.073 176.094 0.042 0.000 1.028 147 V CA -0.913 61.455 62.300 0.113 0.000 0.860 147 V CB 1.567 33.453 31.823 0.106 0.000 0.991 147 V HN 0.601 nan 8.190 nan 0.000 0.427 148 V N 4.765 124.684 119.914 0.007 0.000 2.394 148 V HA 0.535 4.655 4.120 -0.000 0.000 0.282 148 V C -0.047 175.875 176.094 -0.286 0.000 1.031 148 V CA -0.121 62.069 62.300 -0.184 0.000 0.881 148 V CB 1.551 33.207 31.823 -0.278 0.000 0.982 148 V HN 1.037 nan 8.190 nan 0.000 0.451 149 E N 5.311 125.322 120.200 -0.315 0.000 2.216 149 E HA 0.488 4.838 4.350 -0.000 0.000 0.279 149 E C -1.560 174.756 176.600 -0.475 0.000 0.997 149 E CA -0.536 55.712 56.400 -0.254 0.000 0.817 149 E CB 1.213 30.862 29.700 -0.085 0.000 1.096 149 E HN 0.640 nan 8.360 nan 0.000 0.393 150 F N 2.035 121.996 119.950 0.018 0.000 2.556 150 F HA 0.232 4.758 4.527 -0.000 0.000 0.327 150 F C 0.581 176.384 175.800 0.005 0.000 1.059 150 F CA -0.911 57.085 58.000 -0.008 0.000 0.953 150 F CB 1.055 40.028 39.000 -0.045 0.000 1.227 150 F HN 0.471 nan 8.300 nan 0.000 0.478 151 D N -0.014 120.501 120.400 0.191 0.000 2.478 151 D HA 0.094 4.734 4.640 -0.000 0.000 0.269 151 D C 0.768 177.131 176.300 0.105 0.000 1.232 151 D CA -0.300 53.768 54.000 0.113 0.000 1.059 151 D CB 0.421 41.265 40.800 0.073 0.000 1.104 151 D HN 0.283 nan 8.370 nan 0.000 0.566 152 Q N -0.512 119.327 119.800 0.065 0.000 2.224 152 Q HA 0.047 4.387 4.340 -0.000 0.000 0.203 152 Q C 1.964 177.980 176.000 0.027 0.000 0.970 152 Q CA 1.634 57.464 55.803 0.045 0.000 0.865 152 Q CB -0.770 27.988 28.738 0.033 0.000 0.922 152 Q HN 0.772 nan 8.270 nan 0.000 0.445 153 G N -0.971 107.847 108.800 0.029 0.000 2.920 153 G HA2 0.213 4.173 3.960 -0.000 0.000 0.208 153 G HA3 0.213 4.173 3.960 -0.000 0.000 0.208 153 G C 0.875 175.774 174.900 -0.001 0.000 1.159 153 G CA 0.498 45.605 45.100 0.012 0.000 0.784 153 G HN 0.480 nan 8.290 nan 0.000 0.535 154 G N -0.453 108.353 108.800 0.011 0.000 2.157 154 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.239 154 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.239 154 G C 0.304 175.263 174.900 0.097 0.000 0.982 154 G CA 0.355 45.420 45.100 -0.058 0.000 0.650 154 G HN 0.697 nan 8.290 nan 0.000 0.527 155 K N 0.979 121.477 120.400 0.164 0.000 2.258 155 K HA 0.694 5.014 4.320 -0.000 0.000 0.284 155 K C 0.828 177.570 176.600 0.237 0.000 1.051 155 K CA 0.021 56.419 56.287 0.184 0.000 0.923 155 K CB 0.735 33.287 32.500 0.086 0.000 1.046 155 K HN 0.588 nan 8.250 nan 0.000 0.474 156 A N 5.011 127.939 122.820 0.180 0.000 2.520 156 A HA 0.178 4.498 4.320 -0.000 0.000 0.245 156 A C 0.909 178.444 177.584 -0.082 0.000 1.072 156 A CA -0.103 51.849 52.037 -0.141 0.000 0.761 156 A CB -0.350 18.538 19.000 -0.187 0.000 1.004 156 A HN 0.927 nan 8.150 nan 0.000 0.499 157 I N -0.078 120.421 120.570 -0.117 0.000 4.471 157 I HA 0.280 4.450 4.170 -0.000 0.000 0.326 157 I C 0.476 176.557 176.117 -0.059 0.000 1.300 157 I CA 0.449 61.715 61.300 -0.055 0.000 1.237 157 I CB 0.190 38.179 38.000 -0.019 0.000 1.195 157 I HN 0.556 nan 8.210 nan 0.000 0.427 158 S N 1.088 116.732 115.700 -0.094 0.000 2.550 158 S HA 0.757 5.227 4.470 -0.000 0.000 0.270 158 S C -1.191 173.366 174.600 -0.071 0.000 1.145 158 S CA -0.720 57.444 58.200 -0.059 0.000 0.852 158 S CB 2.285 65.464 63.200 -0.034 0.000 1.119 158 S HN 0.220 nan 8.310 nan 0.000 0.465 159 L N 1.308 122.513 121.223 -0.031 0.000 2.365 159 L HA 0.708 5.048 4.340 -0.000 0.000 0.273 159 L C -0.427 176.452 176.870 0.014 0.000 1.000 159 L CA -0.481 54.354 54.840 -0.008 0.000 0.819 159 L CB 2.042 44.110 42.059 0.015 0.000 1.284 159 L HN 0.781 nan 8.230 nan 0.000 0.418 160 E N 1.411 121.630 120.200 0.031 0.000 2.292 160 E HA 0.315 4.664 4.350 -0.000 0.000 0.272 160 E C -1.466 175.172 176.600 0.063 0.000 0.881 160 E CA -0.890 55.534 56.400 0.040 0.000 0.754 160 E CB 3.053 32.773 29.700 0.033 0.000 1.201 160 E HN 0.346 nan 8.360 nan 0.000 0.425 161 E N 2.615 122.850 120.200 0.059 0.000 2.167 161 E HA 0.113 4.463 4.350 -0.000 0.000 0.284 161 E C -1.070 175.564 176.600 0.057 0.000 1.016 161 E CA -0.354 56.089 56.400 0.072 0.000 0.817 161 E CB 0.345 30.082 29.700 0.062 0.000 1.080 161 E HN 0.398 nan 8.360 nan 0.000 0.397 162 K N 3.920 124.359 120.400 0.065 0.000 3.490 162 K HA -0.150 4.170 4.320 -0.000 0.000 0.273 162 K C -2.196 174.421 176.600 0.029 0.000 0.916 162 K CA 0.630 56.938 56.287 0.035 0.000 0.718 162 K CB -1.319 31.183 32.500 0.004 0.000 1.477 162 K HN 0.539 nan 8.250 nan 0.000 0.452 163 P HA -0.007 nan 4.420 nan 0.000 0.275 163 P C 0.854 178.168 177.300 0.023 0.000 1.227 163 P CA -0.130 62.988 63.100 0.030 0.000 0.781 163 P CB 0.828 32.550 31.700 0.036 0.000 0.906 164 L N 1.384 122.617 121.223 0.017 0.000 2.141 164 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 164 L C 1.108 177.987 176.870 0.017 0.000 1.094 164 L CA 1.525 56.372 54.840 0.013 0.000 0.763 164 L CB -0.372 41.692 42.059 0.010 0.000 0.908 164 L HN 0.444 nan 8.230 nan 0.000 0.437 165 E N 0.109 120.321 120.200 0.020 0.000 2.795 165 E HA 0.261 4.611 4.350 -0.000 0.000 0.226 165 E C -2.290 174.327 176.600 0.028 0.000 1.088 165 E CA -1.854 54.560 56.400 0.023 0.000 0.812 165 E CB 1.026 30.738 29.700 0.020 0.000 1.328 165 E HN 0.041 nan 8.360 nan 0.000 0.410 166 P HA 0.009 nan 4.420 nan 0.000 0.269 166 P C 0.233 177.558 177.300 0.043 0.000 1.209 166 P CA -0.013 63.112 63.100 0.041 0.000 0.776 166 P CB 0.903 32.631 31.700 0.046 0.000 0.876 167 K N 0.270 120.698 120.400 0.046 0.000 2.400 167 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 167 K C 0.803 177.450 176.600 0.078 0.000 1.033 167 K CA 0.410 56.727 56.287 0.051 0.000 1.021 167 K CB 0.177 32.699 32.500 0.037 0.000 0.808 167 K HN 0.640 nan 8.250 nan 0.000 0.505 168 S N -1.389 114.364 115.700 0.089 0.000 2.757 168 S HA 0.269 4.739 4.470 -0.000 0.000 0.285 168 S C -0.510 174.121 174.600 0.051 0.000 1.196 168 S CA -1.011 57.266 58.200 0.129 0.000 0.856 168 S CB 0.707 64.069 63.200 0.270 0.000 1.212 168 S HN -0.076 nan 8.310 nan 0.000 0.516 169 N N -0.230 118.438 118.700 -0.054 0.000 2.235 169 N HA 0.233 4.973 4.740 -0.000 0.000 0.209 169 N C -1.376 173.851 175.510 -0.472 0.000 1.122 169 N CA 0.171 53.013 53.050 -0.346 0.000 0.845 169 N CB -0.063 37.968 38.487 -0.759 0.000 1.004 169 N HN 0.531 nan 8.380 nan 0.000 0.499 170 Y N 1.073 121.383 120.300 0.017 0.000 2.404 170 Y HA 0.440 4.990 4.550 -0.000 0.000 0.344 170 Y C 0.584 176.548 175.900 0.107 0.000 0.970 170 Y CA -0.815 57.354 58.100 0.114 0.000 1.180 170 Y CB 0.866 39.504 38.460 0.297 0.000 1.138 170 Y HN -0.068 nan 8.280 nan 0.000 0.510 171 A N 3.216 126.153 122.820 0.195 0.000 2.310 171 A HA 0.614 4.934 4.320 -0.000 0.000 0.299 171 A C -0.582 177.036 177.584 0.058 0.000 1.147 171 A CA -0.707 51.414 52.037 0.141 0.000 0.818 171 A CB 0.458 19.496 19.000 0.063 0.000 1.096 171 A HN 0.534 nan 8.150 nan 0.000 0.495 172 V N 3.091 123.033 119.914 0.047 0.000 2.470 172 V HA 0.282 4.402 4.120 -0.000 0.000 0.276 172 V C 1.218 177.173 176.094 -0.231 0.000 1.040 172 V CA 0.261 62.546 62.300 -0.025 0.000 1.008 172 V CB 0.325 32.211 31.823 0.105 0.000 0.990 172 V HN 1.095 nan 8.190 nan 0.000 0.477 173 T N 1.943 116.188 114.554 -0.515 0.000 2.788 173 T HA 0.376 4.725 4.350 -0.000 0.000 0.280 173 T C 0.976 175.407 174.700 -0.448 0.000 0.984 173 T CA -0.003 61.511 62.100 -0.977 0.000 0.972 173 T CB 1.283 69.312 68.868 -1.397 0.000 1.039 173 T HN 0.819 nan 8.240 nan 0.000 0.530 174 G N 0.421 109.145 108.800 -0.127 0.000 3.581 174 G HA2 0.458 4.418 3.960 -0.000 0.000 0.255 174 G HA3 0.458 4.418 3.960 -0.000 0.000 0.255 174 G C -0.647 174.188 174.900 -0.109 0.000 1.121 174 G CA -0.305 44.810 45.100 0.024 0.000 1.739 174 G HN 0.678 nan 8.290 nan 0.000 0.646 175 L N 0.491 121.353 121.223 -0.602 0.000 2.516 175 L HA 0.663 5.003 4.340 -0.000 0.000 0.267 175 L C -1.978 174.570 176.870 -0.538 0.000 0.957 175 L CA -1.395 53.230 54.840 -0.359 0.000 0.860 175 L CB 1.339 43.284 42.059 -0.190 0.000 1.265 175 L HN 0.188 nan 8.230 nan 0.000 0.403 176 Y N 4.582 124.806 120.300 -0.127 0.000 2.396 176 Y HA 0.640 5.189 4.550 -0.000 0.000 0.332 176 Y C -1.023 174.539 175.900 -0.564 0.000 1.034 176 Y CA -0.771 57.169 58.100 -0.268 0.000 1.057 176 Y CB 1.754 40.151 38.460 -0.105 0.000 1.220 176 Y HN 0.362 nan 8.280 nan 0.000 0.440 177 F N 2.736 122.411 119.950 -0.458 0.000 2.469 177 F HA 0.645 5.172 4.527 -0.000 0.000 0.332 177 F C -0.741 174.630 175.800 -0.715 0.000 1.103 177 F CA -1.176 56.586 58.000 -0.398 0.000 0.979 177 F CB 1.179 40.032 39.000 -0.246 0.000 1.137 177 F HN 0.359 nan 8.300 nan 0.000 0.463 178 Y N 0.721 121.065 120.300 0.073 0.000 2.545 178 Y HA 0.329 4.879 4.550 -0.000 0.000 0.348 178 Y C -0.109 175.801 175.900 0.017 0.000 1.002 178 Y CA -1.423 56.640 58.100 -0.061 0.000 1.039 178 Y CB 1.464 39.847 38.460 -0.129 0.000 1.271 178 Y HN 0.594 nan 8.280 nan 0.000 0.467 179 D N -0.308 120.212 120.400 0.200 0.000 2.469 179 D HA 0.047 4.687 4.640 -0.000 0.000 0.278 179 D C 0.219 176.615 176.300 0.160 0.000 1.231 179 D CA -0.295 53.801 54.000 0.161 0.000 1.075 179 D CB 0.443 41.330 40.800 0.143 0.000 1.121 179 D HN 0.633 nan 8.370 nan 0.000 0.571 180 Q N -1.264 118.600 119.800 0.106 0.000 2.466 180 Q HA -0.007 4.333 4.340 -0.000 0.000 0.210 180 Q C 1.311 177.336 176.000 0.042 0.000 0.961 180 Q CA 0.348 56.190 55.803 0.066 0.000 0.953 180 Q CB 0.071 28.832 28.738 0.039 0.000 1.011 180 Q HN 0.465 nan 8.270 nan 0.000 0.516 181 Q N -0.718 119.124 119.800 0.069 0.000 2.402 181 Q HA -0.007 4.333 4.340 -0.000 0.000 0.206 181 Q C 1.993 177.936 176.000 -0.096 0.000 0.919 181 Q CA 0.130 55.920 55.803 -0.022 0.000 0.923 181 Q CB 0.432 29.128 28.738 -0.070 0.000 1.048 181 Q HN 0.199 nan 8.270 nan 0.000 0.515 182 V N 0.175 120.044 119.914 -0.075 0.000 2.295 182 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 182 V C 2.022 177.930 176.094 -0.309 0.000 1.049 182 V CA 1.620 63.717 62.300 -0.340 0.000 1.024 182 V CB -0.151 31.201 31.823 -0.785 0.000 0.648 182 V HN 0.178 nan 8.190 nan 0.000 0.447 183 V N 0.482 120.313 119.914 -0.137 0.000 2.332 183 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 183 V C 2.335 178.399 176.094 -0.051 0.000 1.055 183 V CA 2.513 64.794 62.300 -0.032 0.000 1.038 183 V CB -0.838 31.010 31.823 0.042 0.000 0.651 183 V HN 0.601 nan 8.190 nan 0.000 0.450 184 D N -0.383 119.975 120.400 -0.070 0.000 2.178 184 D HA -0.047 4.593 4.640 -0.000 0.000 0.202 184 D C 2.047 178.290 176.300 -0.095 0.000 0.974 184 D CA 1.000 54.958 54.000 -0.069 0.000 0.841 184 D CB -0.108 40.653 40.800 -0.065 0.000 0.953 184 D HN 0.402 nan 8.370 nan 0.000 0.478 185 I N 0.956 121.438 120.570 -0.147 0.000 2.202 185 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 185 I C 2.430 178.472 176.117 -0.124 0.000 1.091 185 I CA 0.889 62.090 61.300 -0.166 0.000 1.368 185 I CB -0.167 37.679 38.000 -0.257 0.000 1.058 185 I HN -0.075 nan 8.210 nan 0.000 0.410 186 A N 0.927 123.672 122.820 -0.125 0.000 1.908 186 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 186 A C 2.345 179.915 177.584 -0.023 0.000 1.181 186 A CA 1.585 53.589 52.037 -0.055 0.000 0.627 186 A CB -0.650 18.359 19.000 0.014 0.000 0.818 186 A HN 0.325 nan 8.150 nan 0.000 0.445 187 R N -0.607 119.880 120.500 -0.022 0.000 2.200 187 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 187 R C 0.552 176.839 176.300 -0.021 0.000 1.127 187 R CA 1.327 57.420 56.100 -0.013 0.000 0.989 187 R CB -0.177 30.116 30.300 -0.011 0.000 0.869 187 R HN 0.445 nan 8.270 nan 0.000 0.459 188 D N -0.258 120.121 120.400 -0.035 0.000 2.369 188 D HA 0.096 4.736 4.640 -0.000 0.000 0.211 188 D C 0.222 176.503 176.300 -0.031 0.000 1.077 188 D CA 0.159 54.138 54.000 -0.034 0.000 0.842 188 D CB 0.345 41.118 40.800 -0.046 0.000 0.947 188 D HN 0.083 nan 8.370 nan 0.000 0.509 189 L N 1.272 122.477 121.223 -0.030 0.000 2.426 189 L HA 0.127 4.466 4.340 -0.000 0.000 0.271 189 L C 0.757 177.619 176.870 -0.012 0.000 1.169 189 L CA 0.157 54.984 54.840 -0.022 0.000 0.836 189 L CB 0.587 42.635 42.059 -0.019 0.000 1.112 189 L HN -0.334 nan 8.230 nan 0.000 0.465 190 K N 2.626 123.021 120.400 -0.010 0.000 2.208 190 K HA 0.510 4.830 4.320 -0.000 0.000 0.247 190 K C -2.363 174.237 176.600 -0.002 0.000 0.953 190 K CA -2.071 54.213 56.287 -0.005 0.000 0.837 190 K CB 1.247 33.743 32.500 -0.006 0.000 1.131 190 K HN 0.206 nan 8.250 nan 0.000 0.431 191 P HA -0.022 nan 4.420 nan 0.000 0.266 191 P C -0.114 177.189 177.300 0.004 0.000 1.195 191 P CA 0.137 63.239 63.100 0.004 0.000 0.768 191 P CB 0.462 32.164 31.700 0.004 0.000 0.838 192 S N 3.804 119.508 115.700 0.007 0.000 2.645 192 S HA 0.290 4.760 4.470 -0.000 0.000 0.266 192 S C -1.365 173.239 174.600 0.007 0.000 1.258 192 S CA -0.930 57.275 58.200 0.008 0.000 0.990 192 S CB 0.063 63.270 63.200 0.011 0.000 0.967 192 S HN 0.318 nan 8.310 nan 0.000 0.556 193 P HA -0.158 nan 4.420 nan 0.000 0.216 193 P C 1.243 178.547 177.300 0.006 0.000 1.150 193 P CA 1.201 64.304 63.100 0.006 0.000 0.843 193 P CB -0.011 31.692 31.700 0.006 0.000 0.787 194 R N -0.982 119.523 120.500 0.008 0.000 2.200 194 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 194 R C 1.511 177.815 176.300 0.007 0.000 1.127 194 R CA 1.284 57.388 56.100 0.007 0.000 0.989 194 R CB -0.681 29.625 30.300 0.010 0.000 0.869 194 R HN 0.320 nan 8.270 nan 0.000 0.459 195 G N 0.008 108.812 108.800 0.007 0.000 2.134 195 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.209 195 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.209 195 G C -0.527 174.378 174.900 0.009 0.000 0.993 195 G CA -0.151 44.953 45.100 0.007 0.000 0.669 195 G HN 0.283 nan 8.290 nan 0.000 0.519 196 E N -0.394 119.813 120.200 0.011 0.000 2.312 196 E HA 0.540 4.890 4.350 -0.000 0.000 0.267 196 E C -0.087 176.521 176.600 0.013 0.000 0.894 196 E CA -0.995 55.413 56.400 0.013 0.000 0.773 196 E CB 1.802 31.512 29.700 0.017 0.000 1.241 196 E HN 0.206 nan 8.360 nan 0.000 0.432 197 L N 2.568 123.799 121.223 0.013 0.000 2.363 197 L HA 0.150 4.490 4.340 -0.000 0.000 0.286 197 L C 0.475 177.355 176.870 0.017 0.000 1.106 197 L CA -0.179 54.669 54.840 0.013 0.000 0.859 197 L CB -0.041 42.027 42.059 0.015 0.000 1.223 197 L HN 0.160 nan 8.230 nan 0.000 0.446 198 E N 2.562 122.771 120.200 0.015 0.000 2.283 198 E HA 0.056 4.406 4.350 -0.000 0.000 0.278 198 E C 0.857 177.462 176.600 0.009 0.000 1.027 198 E CA -0.457 55.955 56.400 0.021 0.000 0.843 198 E CB 2.427 32.144 29.700 0.028 0.000 1.062 198 E HN 0.428 nan 8.360 nan 0.000 0.401 199 I N 2.867 123.435 120.570 -0.003 0.000 2.361 199 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 199 I C 1.900 178.015 176.117 -0.004 0.000 1.133 199 I CA 1.695 62.958 61.300 -0.061 0.000 1.413 199 I CB -0.252 37.612 38.000 -0.226 0.000 1.073 199 I HN 0.482 nan 8.210 nan 0.000 0.424 200 T N 0.370 114.951 114.554 0.045 0.000 2.803 200 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 200 T C 1.490 176.221 174.700 0.051 0.000 1.052 200 T CA 1.713 63.857 62.100 0.073 0.000 1.136 200 T CB -0.330 68.587 68.868 0.082 0.000 0.864 200 T HN 0.370 nan 8.240 nan 0.000 0.467 201 D N 0.528 120.944 120.400 0.028 0.000 2.183 201 D HA 0.002 4.642 4.640 -0.000 0.000 0.203 201 D C 2.233 178.537 176.300 0.006 0.000 0.969 201 D CA 0.377 54.385 54.000 0.013 0.000 0.842 201 D CB -0.435 40.365 40.800 0.000 0.000 0.957 201 D HN 0.206 nan 8.370 nan 0.000 0.484 202 V N 1.743 121.654 119.914 -0.005 0.000 2.287 202 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 202 V C 1.985 178.167 176.094 0.145 0.000 1.053 202 V CA 1.544 63.836 62.300 -0.014 0.000 1.027 202 V CB -0.410 31.330 31.823 -0.138 0.000 0.646 202 V HN 0.184 nan 8.190 nan 0.000 0.447 203 N N -0.171 118.627 118.700 0.164 0.000 2.309 203 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 203 N C 1.938 177.549 175.510 0.169 0.000 1.018 203 N CA 1.033 54.219 53.050 0.226 0.000 0.876 203 N CB -0.413 38.181 38.487 0.178 0.000 0.972 203 N HN 0.449 nan 8.380 nan 0.000 0.434 204 R N 0.680 121.238 120.500 0.096 0.000 2.148 204 R HA 0.098 4.438 4.340 -0.000 0.000 0.223 204 R C 1.819 178.143 176.300 0.041 0.000 1.088 204 R CA 0.860 56.993 56.100 0.056 0.000 0.985 204 R CB 0.019 30.337 30.300 0.029 0.000 0.880 204 R HN 0.132 nan 8.270 nan 0.000 0.451 205 A N -0.129 122.705 122.820 0.024 0.000 1.930 205 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 205 A C 1.713 179.255 177.584 -0.071 0.000 1.175 205 A CA 0.912 52.916 52.037 -0.056 0.000 0.627 205 A CB -0.595 18.325 19.000 -0.133 0.000 0.815 205 A HN 0.413 nan 8.150 nan 0.000 0.443 206 Y N -0.912 119.385 120.300 -0.006 0.000 2.200 206 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 206 Y C 2.236 178.136 175.900 -0.001 0.000 1.137 206 Y CA 1.342 59.446 58.100 0.006 0.000 1.163 206 Y CB -0.310 38.176 38.460 0.042 0.000 0.988 206 Y HN 0.334 nan 8.280 nan 0.000 0.518 207 L N 0.648 121.959 121.223 0.147 0.000 2.012 207 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 207 L C 1.973 178.865 176.870 0.037 0.000 1.073 207 L CA 1.935 56.818 54.840 0.072 0.000 0.748 207 L CB -0.662 41.424 42.059 0.046 0.000 0.891 207 L HN 0.215 nan 8.230 nan 0.000 0.431 208 E N -0.730 119.483 120.200 0.020 0.000 2.160 208 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 208 E C 1.751 178.348 176.600 -0.005 0.000 0.991 208 E CA 1.180 57.579 56.400 -0.001 0.000 0.810 208 E CB -0.086 29.605 29.700 -0.015 0.000 0.742 208 E HN 0.482 nan 8.360 nan 0.000 0.466 209 R N -0.419 120.077 120.500 -0.006 0.000 2.426 209 R HA 0.130 4.470 4.340 -0.000 0.000 0.263 209 R C 0.705 177.014 176.300 0.015 0.000 0.961 209 R CA 0.383 56.477 56.100 -0.010 0.000 1.086 209 R CB 0.581 30.857 30.300 -0.039 0.000 1.186 209 R HN 0.167 nan 8.270 nan 0.000 0.537 210 G N 1.509 110.325 108.800 0.027 0.000 2.249 210 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.273 210 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.273 210 G C 0.349 175.278 174.900 0.049 0.000 1.036 210 G CA 0.327 45.445 45.100 0.031 0.000 0.824 210 G HN 0.479 nan 8.290 nan 0.000 0.504 211 Q N -1.581 118.275 119.800 0.093 0.000 2.112 211 Q HA 0.399 4.739 4.340 -0.000 0.000 0.222 211 Q C 0.137 176.220 176.000 0.137 0.000 0.798 211 Q CA -0.459 55.424 55.803 0.134 0.000 1.060 211 Q CB 1.043 29.902 28.738 0.201 0.000 1.184 211 Q HN 0.399 nan 8.270 nan 0.000 0.475 212 L N 1.183 122.459 121.223 0.088 0.000 2.265 212 L HA 0.383 4.722 4.340 -0.000 0.000 0.289 212 L C -0.438 176.408 176.870 -0.040 0.000 1.033 212 L CA -0.109 54.739 54.840 0.013 0.000 0.814 212 L CB 1.745 43.830 42.059 0.044 0.000 1.203 212 L HN -0.132 nan 8.230 nan 0.000 0.423 213 S N 4.681 120.318 115.700 -0.105 0.000 2.439 213 S HA 0.532 5.002 4.470 -0.000 0.000 0.282 213 S C -0.570 173.928 174.600 -0.171 0.000 1.170 213 S CA -0.602 57.522 58.200 -0.127 0.000 1.054 213 S CB 0.295 63.396 63.200 -0.166 0.000 0.956 213 S HN 0.442 nan 8.310 nan 0.000 0.490 214 V N 6.441 126.298 119.914 -0.095 0.000 2.328 214 V HA 0.453 4.573 4.120 -0.000 0.000 0.278 214 V C -0.196 175.867 176.094 -0.052 0.000 1.021 214 V CA -0.687 61.568 62.300 -0.075 0.000 0.838 214 V CB 1.277 33.129 31.823 0.048 0.000 0.999 214 V HN 0.767 nan 8.190 nan 0.000 0.447 215 E N 4.291 124.405 120.200 -0.143 0.000 2.151 215 E HA 0.433 4.783 4.350 -0.000 0.000 0.275 215 E C -0.435 176.225 176.600 0.100 0.000 0.936 215 E CA -0.831 55.538 56.400 -0.050 0.000 0.777 215 E CB 2.381 32.029 29.700 -0.085 0.000 1.108 215 E HN 0.363 nan 8.360 nan 0.000 0.401 216 I N 2.787 123.404 120.570 0.079 0.000 2.618 216 I HA 0.028 4.198 4.170 -0.000 0.000 0.284 216 I C 0.715 176.979 176.117 0.245 0.000 1.146 216 I CA 0.250 61.623 61.300 0.122 0.000 1.425 216 I CB -0.138 37.862 38.000 0.000 0.000 1.383 216 I HN 0.467 nan 8.210 nan 0.000 0.562 217 M N 6.132 125.925 119.600 0.323 0.000 2.055 217 M HA 0.457 4.937 4.480 -0.000 0.000 0.347 217 M C 0.399 176.985 176.300 0.477 0.000 1.123 217 M CA -0.384 55.125 55.300 0.348 0.000 1.035 217 M CB 0.779 33.541 32.600 0.269 0.000 1.484 217 M HN 0.700 nan 8.290 nan 0.000 0.428 218 G N 3.677 112.764 108.800 0.478 0.000 2.636 218 G HA2 0.128 4.088 3.960 -0.000 0.000 0.246 218 G HA3 0.128 4.088 3.960 -0.000 0.000 0.246 218 G C 0.726 175.804 174.900 0.298 0.000 1.216 218 G CA -0.646 44.647 45.100 0.322 0.000 0.854 218 G HN 0.978 nan 8.290 nan 0.000 0.572 219 R N -0.053 120.508 120.500 0.100 0.000 2.193 219 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 219 R C 1.966 178.328 176.300 0.103 0.000 1.110 219 R CA 1.333 57.444 56.100 0.019 0.000 0.988 219 R CB -0.510 29.755 30.300 -0.059 0.000 0.871 219 R HN 0.491 nan 8.270 nan 0.000 0.458 220 G N 0.220 109.065 108.800 0.076 0.000 2.598 220 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.215 220 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.215 220 G C -0.106 174.796 174.900 0.004 0.000 1.131 220 G CA 0.005 45.111 45.100 0.009 0.000 0.785 220 G HN 0.266 nan 8.290 nan 0.000 0.539 221 Y N -0.060 120.391 120.300 0.252 0.000 2.335 221 Y HA 0.540 5.090 4.550 -0.000 0.000 0.323 221 Y C 0.528 176.651 175.900 0.372 0.000 1.224 221 Y CA -0.815 57.443 58.100 0.263 0.000 1.241 221 Y CB 1.544 40.140 38.460 0.227 0.000 1.235 221 Y HN 0.065 nan 8.280 nan 0.000 0.492 222 A N 2.588 125.676 122.820 0.447 0.000 2.260 222 A HA 0.406 4.726 4.320 -0.000 0.000 0.314 222 A C -1.794 175.771 177.584 -0.032 0.000 1.257 222 A CA -0.427 51.721 52.037 0.186 0.000 0.871 222 A CB -0.124 18.873 19.000 -0.005 0.000 1.166 222 A HN 0.791 nan 8.150 nan 0.000 0.522 223 W N 5.025 125.999 121.300 -0.543 0.000 2.424 223 W HA 0.641 5.301 4.660 -0.000 0.000 0.318 223 W C -1.852 174.301 176.519 -0.610 0.000 1.016 223 W CA -0.700 56.136 57.345 -0.849 0.000 1.268 223 W CB 0.782 29.463 29.460 -1.297 0.000 1.297 223 W HN 0.554 nan 8.180 nan 0.000 0.428 224 L N 5.476 126.132 121.223 -0.945 0.000 2.301 224 L HA 0.633 4.973 4.340 -0.000 0.000 0.264 224 L C -0.746 175.575 176.870 -0.915 0.000 1.016 224 L CA -1.143 53.157 54.840 -0.900 0.000 0.821 224 L CB 2.292 43.992 42.059 -0.598 0.000 1.346 224 L HN 0.481 nan 8.230 nan 0.000 0.429 225 D N -2.441 117.553 120.400 -0.677 0.000 2.857 225 D HA 0.274 4.914 4.640 -0.000 0.000 0.227 225 D C -0.031 176.109 176.300 -0.267 0.000 1.192 225 D CA -0.553 53.185 54.000 -0.437 0.000 0.857 225 D CB 1.829 42.398 40.800 -0.386 0.000 1.645 225 D HN 0.497 nan 8.370 nan 0.000 0.482 226 T N -1.245 113.202 114.554 -0.179 0.000 3.312 226 T HA 0.306 4.656 4.350 -0.000 0.000 0.251 226 T C 1.508 176.150 174.700 -0.096 0.000 1.012 226 T CA -0.043 61.981 62.100 -0.127 0.000 0.925 226 T CB -0.269 68.542 68.868 -0.094 0.000 1.049 226 T HN 0.539 nan 8.240 nan 0.000 0.583 227 G N 1.770 110.506 108.800 -0.107 0.000 2.598 227 G HA2 0.170 4.130 3.960 -0.000 0.000 0.215 227 G HA3 0.170 4.130 3.960 -0.000 0.000 0.215 227 G C 0.731 175.542 174.900 -0.147 0.000 1.131 227 G CA 0.699 45.736 45.100 -0.105 0.000 0.785 227 G HN 0.745 nan 8.290 nan 0.000 0.539 228 T N -4.644 109.821 114.554 -0.148 0.000 2.930 228 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 228 T C 0.787 175.398 174.700 -0.149 0.000 1.052 228 T CA -0.582 61.399 62.100 -0.199 0.000 1.017 228 T CB 1.740 70.518 68.868 -0.150 0.000 1.137 228 T HN 0.224 nan 8.240 nan 0.000 0.511 229 H N 0.282 119.333 119.070 -0.032 0.000 2.319 229 H HA -0.109 4.447 4.556 -0.000 0.000 0.297 229 H C 1.507 176.818 175.328 -0.029 0.000 1.097 229 H CA 2.019 58.053 56.048 -0.023 0.000 1.285 229 H CB 0.071 29.825 29.762 -0.013 0.000 1.368 229 H HN 0.620 nan 8.280 nan 0.000 0.495 230 D N -0.286 120.163 120.400 0.082 0.000 2.144 230 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 230 D C 2.402 178.693 176.300 -0.015 0.000 0.978 230 D CA 1.507 55.524 54.000 0.028 0.000 0.833 230 D CB -0.354 40.453 40.800 0.012 0.000 0.961 230 D HN 0.435 nan 8.370 nan 0.000 0.470 231 S N 0.389 116.060 115.700 -0.047 0.000 2.406 231 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 231 S C 2.001 176.545 174.600 -0.093 0.000 1.020 231 S CA 0.275 58.421 58.200 -0.090 0.000 0.965 231 S CB -0.398 62.726 63.200 -0.126 0.000 0.798 231 S HN 0.179 nan 8.310 nan 0.000 0.488 232 L N 1.028 122.216 121.223 -0.059 0.000 2.056 232 L HA 0.173 4.513 4.340 -0.000 0.000 0.207 232 L C 2.217 179.070 176.870 -0.028 0.000 1.078 232 L CA 1.480 56.291 54.840 -0.048 0.000 0.749 232 L CB -0.912 41.141 42.059 -0.009 0.000 0.901 232 L HN 0.398 nan 8.230 nan 0.000 0.433 233 L N -0.221 120.999 121.223 -0.004 0.000 2.046 233 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 233 L C 2.348 179.211 176.870 -0.011 0.000 1.077 233 L CA 1.776 56.618 54.840 0.004 0.000 0.747 233 L CB -0.825 41.242 42.059 0.013 0.000 0.896 233 L HN 0.409 nan 8.230 nan 0.000 0.432 234 E N -0.325 119.858 120.200 -0.029 0.000 2.058 234 E HA -0.251 4.098 4.350 -0.000 0.000 0.194 234 E C 2.193 178.771 176.600 -0.036 0.000 0.997 234 E CA 1.321 57.701 56.400 -0.033 0.000 0.801 234 E CB -0.353 29.314 29.700 -0.056 0.000 0.746 234 E HN 0.666 nan 8.360 nan 0.000 0.450 235 A N 1.136 123.901 122.820 -0.091 0.000 1.883 235 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 235 A C 2.445 180.008 177.584 -0.035 0.000 1.186 235 A CA 1.956 53.919 52.037 -0.123 0.000 0.624 235 A CB -1.408 17.475 19.000 -0.195 0.000 0.822 235 A HN 0.395 nan 8.150 nan 0.000 0.444 236 G N -0.925 107.863 108.800 -0.020 0.000 2.491 236 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.218 236 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.218 236 G C 1.635 176.521 174.900 -0.022 0.000 1.180 236 G CA 1.544 46.665 45.100 0.036 0.000 0.774 236 G HN 0.562 nan 8.290 nan 0.000 0.562 237 Q N -0.196 119.587 119.800 -0.028 0.000 2.084 237 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 237 Q C 2.095 178.041 176.000 -0.090 0.000 0.978 237 Q CA 1.313 57.069 55.803 -0.078 0.000 0.844 237 Q CB -0.653 28.066 28.738 -0.033 0.000 0.898 237 Q HN 0.439 nan 8.270 nan 0.000 0.426 238 F N 0.044 119.891 119.950 -0.171 0.000 2.046 238 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 238 F C 1.728 177.387 175.800 -0.235 0.000 1.123 238 F CA 1.521 59.407 58.000 -0.190 0.000 1.199 238 F CB -0.271 38.622 39.000 -0.179 0.000 0.972 238 F HN 0.117 nan 8.300 nan 0.000 0.474 239 I N 0.708 121.265 120.570 -0.022 0.000 2.163 239 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 239 I C 2.771 178.713 176.117 -0.291 0.000 1.085 239 I CA 1.495 62.741 61.300 -0.090 0.000 1.347 239 I CB -2.239 35.833 38.000 0.120 0.000 1.044 239 I HN 0.261 nan 8.210 nan 0.000 0.408 240 A N 0.612 123.104 122.820 -0.546 0.000 1.873 240 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 240 A C 2.462 179.768 177.584 -0.463 0.000 1.193 240 A CA 2.828 54.311 52.037 -0.923 0.000 0.629 240 A CB -1.266 17.134 19.000 -0.999 0.000 0.826 240 A HN 0.426 nan 8.150 nan 0.000 0.447 241 T N 0.354 114.688 114.554 -0.367 0.000 2.720 241 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 241 T C 1.830 176.361 174.700 -0.282 0.000 1.037 241 T CA 1.574 63.501 62.100 -0.289 0.000 1.144 241 T CB -0.406 68.288 68.868 -0.289 0.000 0.864 241 T HN 0.362 nan 8.240 nan 0.000 0.444 242 L N 0.551 121.555 121.223 -0.364 0.000 2.005 242 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 242 L C 2.765 179.538 176.870 -0.160 0.000 1.072 242 L CA 1.477 56.142 54.840 -0.292 0.000 0.744 242 L CB -0.524 41.285 42.059 -0.417 0.000 0.895 242 L HN 0.312 nan 8.230 nan 0.000 0.433 243 E N -0.111 120.001 120.200 -0.145 0.000 2.153 243 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 243 E C 1.783 178.350 176.600 -0.055 0.000 0.988 243 E CA 0.945 57.304 56.400 -0.068 0.000 0.811 243 E CB -0.116 29.585 29.700 0.001 0.000 0.746 243 E HN 0.474 nan 8.360 nan 0.000 0.466 244 N N 0.698 119.350 118.700 -0.079 0.000 2.354 244 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 244 N C 1.745 177.227 175.510 -0.047 0.000 1.021 244 N CA 0.588 53.610 53.050 -0.048 0.000 0.887 244 N CB -0.046 38.404 38.487 -0.061 0.000 0.974 244 N HN 0.008 nan 8.380 nan 0.000 0.437 245 R N 1.577 122.036 120.500 -0.068 0.000 2.066 245 R HA 0.050 4.389 4.340 -0.000 0.000 0.232 245 R C 1.794 178.080 176.300 -0.024 0.000 1.131 245 R CA 1.569 57.639 56.100 -0.050 0.000 0.955 245 R CB -0.294 29.965 30.300 -0.070 0.000 0.851 245 R HN 0.291 nan 8.270 nan 0.000 0.432 246 Q N -1.470 118.318 119.800 -0.020 0.000 2.302 246 Q HA 0.199 4.539 4.340 -0.000 0.000 0.202 246 Q C 0.768 176.783 176.000 0.025 0.000 0.936 246 Q CA 0.628 56.438 55.803 0.011 0.000 0.886 246 Q CB 0.507 29.262 28.738 0.028 0.000 0.986 246 Q HN 0.590 nan 8.270 nan 0.000 0.487 247 G N 1.219 110.026 108.800 0.011 0.000 2.179 247 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 247 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 247 G C -0.157 174.780 174.900 0.061 0.000 1.010 247 G CA 0.289 45.406 45.100 0.029 0.000 0.736 247 G HN 0.201 nan 8.290 nan 0.000 0.513 248 L N -1.182 120.053 121.223 0.020 0.000 2.333 248 L HA 0.653 4.993 4.340 -0.000 0.000 0.263 248 L C 0.272 177.059 176.870 -0.139 0.000 1.014 248 L CA -1.138 53.734 54.840 0.053 0.000 0.820 248 L CB 2.014 44.151 42.059 0.129 0.000 1.352 248 L HN -0.033 nan 8.230 nan 0.000 0.421 249 K N 0.857 121.111 120.400 -0.242 0.000 2.164 249 K HA 0.569 4.889 4.320 -0.000 0.000 0.258 249 K C -1.164 175.469 176.600 0.054 0.000 0.951 249 K CA -0.751 55.416 56.287 -0.200 0.000 0.844 249 K CB 2.541 34.727 32.500 -0.522 0.000 1.099 249 K HN 0.201 nan 8.250 nan 0.000 0.435 250 V N 2.050 122.042 119.914 0.130 0.000 2.465 250 V HA 0.271 4.391 4.120 -0.000 0.000 0.279 250 V C 0.463 176.644 176.094 0.146 0.000 1.045 250 V CA -0.114 62.322 62.300 0.226 0.000 0.938 250 V CB 0.805 32.839 31.823 0.352 0.000 0.986 250 V HN 1.043 nan 8.190 nan 0.000 0.467 251 A N 3.208 126.104 122.820 0.126 0.000 2.846 251 A HA -0.209 4.111 4.320 -0.000 0.000 0.287 251 A C 0.519 178.098 177.584 -0.009 0.000 1.469 251 A CA 0.558 52.600 52.037 0.008 0.000 0.757 251 A CB -1.911 16.967 19.000 -0.205 0.000 1.033 251 A HN 1.363 nan 8.150 nan 0.000 0.516 252 C N 0.714 120.042 119.300 0.046 0.000 2.289 252 C HA 0.560 5.020 4.460 -0.000 0.000 0.340 252 C C -0.019 174.889 174.990 -0.136 0.000 1.152 252 C CA -1.303 57.746 59.018 0.051 0.000 1.650 252 C CB -0.487 27.283 27.740 0.049 0.000 2.203 252 C HN 0.542 nan 8.230 nan 0.000 0.511 253 P HA -0.156 nan 4.420 nan 0.000 0.216 253 P C 1.178 178.125 177.300 -0.589 0.000 1.154 253 P CA 1.686 64.430 63.100 -0.593 0.000 0.865 253 P CB 0.231 31.172 31.700 -1.265 0.000 0.789 254 E N -0.552 119.251 120.200 -0.661 0.000 2.077 254 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 254 E C 2.068 178.556 176.600 -0.186 0.000 0.989 254 E CA 1.126 57.254 56.400 -0.453 0.000 0.800 254 E CB -0.634 28.883 29.700 -0.305 0.000 0.746 254 E HN 0.417 nan 8.360 nan 0.000 0.452 255 E N 0.566 120.676 120.200 -0.150 0.000 2.031 255 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 255 E C 2.023 178.601 176.600 -0.037 0.000 0.994 255 E CA 1.205 57.568 56.400 -0.061 0.000 0.800 255 E CB -0.125 29.557 29.700 -0.030 0.000 0.752 255 E HN 0.230 nan 8.360 nan 0.000 0.447 256 I N 1.186 121.708 120.570 -0.079 0.000 2.163 256 I HA -0.293 3.876 4.170 -0.000 0.000 0.243 256 I C 2.661 178.682 176.117 -0.161 0.000 1.085 256 I CA 1.115 62.348 61.300 -0.111 0.000 1.347 256 I CB -0.430 37.523 38.000 -0.079 0.000 1.044 256 I HN 0.217 nan 8.210 nan 0.000 0.408 257 A N 0.350 123.141 122.820 -0.049 0.000 1.903 257 A HA -0.328 3.992 4.320 -0.000 0.000 0.219 257 A C 2.340 179.948 177.584 0.040 0.000 1.191 257 A CA 2.184 54.271 52.037 0.084 0.000 0.638 257 A CB -1.241 17.895 19.000 0.226 0.000 0.823 257 A HN 0.566 nan 8.150 nan 0.000 0.451 258 Y N 0.405 120.651 120.300 -0.089 0.000 2.224 258 Y HA -0.128 4.422 4.550 -0.000 0.000 0.289 258 Y C 2.409 178.226 175.900 -0.138 0.000 1.146 258 Y CA 1.872 59.921 58.100 -0.085 0.000 1.182 258 Y CB -0.280 38.123 38.460 -0.095 0.000 0.983 258 Y HN 0.263 nan 8.280 nan 0.000 0.524 259 R N -0.512 119.824 120.500 -0.273 0.000 2.153 259 R HA -0.060 4.280 4.340 -0.000 0.000 0.218 259 R C 1.742 177.795 176.300 -0.412 0.000 1.072 259 R CA 0.951 56.819 56.100 -0.386 0.000 0.990 259 R CB -0.051 30.091 30.300 -0.265 0.000 0.889 259 R HN 0.391 nan 8.270 nan 0.000 0.452 260 Q N 0.524 120.033 119.800 -0.485 0.000 2.403 260 Q HA 0.036 4.376 4.340 -0.000 0.000 0.203 260 Q C -0.014 175.669 176.000 -0.529 0.000 0.932 260 Q CA 0.287 55.680 55.803 -0.683 0.000 0.945 260 Q CB 0.513 28.413 28.738 -1.396 0.000 1.045 260 Q HN 0.227 nan 8.270 nan 0.000 0.511 261 K N -1.206 119.012 120.400 -0.303 0.000 3.160 261 K HA -0.178 4.142 4.320 -0.000 0.000 0.280 261 K C 0.084 176.777 176.600 0.154 0.000 1.154 261 K CA 0.615 56.850 56.287 -0.086 0.000 0.822 261 K CB -1.363 31.090 32.500 -0.078 0.000 1.239 261 K HN 0.250 nan 8.250 nan 0.000 0.489 262 W N 0.694 122.013 121.300 0.031 0.000 2.770 262 W HA 0.261 4.921 4.660 -0.000 0.000 0.256 262 W C 1.186 177.757 176.519 0.087 0.000 1.291 262 W CA 0.397 57.777 57.345 0.059 0.000 1.396 262 W CB -0.147 29.354 29.460 0.068 0.000 1.114 262 W HN 0.263 nan 8.180 nan 0.000 0.637 263 I N -1.194 119.559 120.570 0.304 0.000 2.894 263 I HA 0.460 4.630 4.170 -0.000 0.000 0.302 263 I C -0.581 175.688 176.117 0.254 0.000 1.188 263 I CA -1.195 60.253 61.300 0.246 0.000 1.014 263 I CB 2.133 40.277 38.000 0.241 0.000 1.242 263 I HN -0.290 nan 8.210 nan 0.000 0.430 264 D N 3.785 124.308 120.400 0.204 0.000 2.487 264 D HA 0.562 5.202 4.640 -0.000 0.000 0.262 264 D C 1.082 177.494 176.300 0.187 0.000 1.130 264 D CA -0.274 53.857 54.000 0.219 0.000 1.038 264 D CB 1.456 42.338 40.800 0.137 0.000 1.142 264 D HN 0.718 nan 8.370 nan 0.000 0.575 265 A N 0.286 123.224 122.820 0.197 0.000 1.892 265 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 265 A C 2.166 179.723 177.584 -0.044 0.000 1.188 265 A CA 2.940 54.987 52.037 0.017 0.000 0.631 265 A CB -1.473 17.569 19.000 0.069 0.000 0.822 265 A HN 0.739 nan 8.150 nan 0.000 0.447 266 A N -1.046 121.780 122.820 0.010 0.000 1.933 266 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 266 A C 2.118 179.706 177.584 0.007 0.000 1.175 266 A CA 1.665 53.704 52.037 0.004 0.000 0.628 266 A CB -0.538 18.475 19.000 0.023 0.000 0.814 266 A HN 0.671 nan 8.150 nan 0.000 0.444 267 Q N -1.134 118.685 119.800 0.031 0.000 2.050 267 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 267 Q C 2.087 178.102 176.000 0.024 0.000 0.980 267 Q CA 1.462 57.295 55.803 0.052 0.000 0.840 267 Q CB -0.327 28.467 28.738 0.094 0.000 0.898 267 Q HN 0.568 nan 8.270 nan 0.000 0.424 268 L N 1.187 122.381 121.223 -0.048 0.000 2.046 268 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 268 L C 2.174 178.981 176.870 -0.105 0.000 1.077 268 L CA 1.901 56.662 54.840 -0.131 0.000 0.747 268 L CB -0.400 41.420 42.059 -0.399 0.000 0.896 268 L HN 0.211 nan 8.230 nan 0.000 0.432 269 E N -0.678 119.462 120.200 -0.101 0.000 2.118 269 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 269 E C 2.133 178.722 176.600 -0.018 0.000 0.992 269 E CA 1.419 57.779 56.400 -0.066 0.000 0.804 269 E CB 0.008 29.675 29.700 -0.054 0.000 0.741 269 E HN 0.497 nan 8.360 nan 0.000 0.458 270 K N 0.054 120.456 120.400 0.004 0.000 2.057 270 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 270 K C 2.226 178.860 176.600 0.057 0.000 1.050 270 K CA 1.154 57.460 56.287 0.032 0.000 0.935 270 K CB -0.088 32.437 32.500 0.041 0.000 0.715 270 K HN 0.189 nan 8.250 nan 0.000 0.439 271 L N 0.412 121.681 121.223 0.077 0.000 2.083 271 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 271 L C 2.552 179.488 176.870 0.111 0.000 1.083 271 L CA 1.126 56.044 54.840 0.130 0.000 0.752 271 L CB -0.587 41.573 42.059 0.168 0.000 0.899 271 L HN 0.215 nan 8.230 nan 0.000 0.433 272 A N 0.055 122.907 122.820 0.053 0.000 1.930 272 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 272 A C 2.584 180.202 177.584 0.057 0.000 1.175 272 A CA 1.493 53.559 52.037 0.047 0.000 0.627 272 A CB -0.626 18.366 19.000 -0.013 0.000 0.815 272 A HN 0.383 nan 8.150 nan 0.000 0.443 273 A N 0.804 123.650 122.820 0.043 0.000 1.869 273 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 273 A C 0.491 178.105 177.584 0.050 0.000 1.203 273 A CA 2.039 54.099 52.037 0.038 0.000 0.638 273 A CB -1.847 17.172 19.000 0.030 0.000 0.831 273 A HN 0.517 nan 8.150 nan 0.000 0.450 274 P HA -0.077 nan 4.420 nan 0.000 0.222 274 P C 1.024 178.367 177.300 0.070 0.000 1.147 274 P CA 0.901 64.037 63.100 0.061 0.000 0.790 274 P CB -0.140 31.600 31.700 0.068 0.000 0.780 275 L N -1.209 120.072 121.223 0.095 0.000 2.592 275 L HA 0.234 4.574 4.340 -0.000 0.000 0.227 275 L C 2.363 179.294 176.870 0.101 0.000 1.127 275 L CA 0.142 55.051 54.840 0.116 0.000 0.884 275 L CB -0.595 41.581 42.059 0.194 0.000 1.065 275 L HN -0.122 nan 8.230 nan 0.000 0.457 276 A N 0.139 123.002 122.820 0.073 0.000 2.076 276 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 276 A C 2.064 179.677 177.584 0.048 0.000 1.160 276 A CA 1.239 53.309 52.037 0.055 0.000 0.653 276 A CB -0.174 18.848 19.000 0.037 0.000 0.801 276 A HN 0.212 nan 8.150 nan 0.000 0.455 277 K N 0.375 120.802 120.400 0.046 0.000 2.487 277 K HA 0.010 4.330 4.320 -0.000 0.000 0.192 277 K C 0.165 176.789 176.600 0.039 0.000 1.027 277 K CA 0.225 56.533 56.287 0.036 0.000 1.054 277 K CB -0.183 32.334 32.500 0.028 0.000 0.824 277 K HN 0.805 nan 8.250 nan 0.000 0.510 278 N N -2.022 116.712 118.700 0.056 0.000 2.571 278 N HA 0.089 4.829 4.740 -0.000 0.000 0.273 278 N C 0.896 176.459 175.510 0.089 0.000 1.340 278 N CA -0.156 52.931 53.050 0.060 0.000 0.789 278 N CB 1.087 39.602 38.487 0.047 0.000 1.514 278 N HN -0.132 nan 8.380 nan 0.000 0.499 279 G N 0.343 109.192 108.800 0.083 0.000 2.475 279 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 279 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 279 G C 0.982 175.973 174.900 0.151 0.000 1.125 279 G CA 0.838 45.995 45.100 0.094 0.000 0.755 279 G HN 0.668 nan 8.290 nan 0.000 0.565 280 Y N 1.670 121.995 120.300 0.042 0.000 2.200 280 Y HA 0.000 4.550 4.550 -0.000 0.000 0.290 280 Y C 2.803 178.781 175.900 0.129 0.000 1.137 280 Y CA 1.569 59.719 58.100 0.085 0.000 1.163 280 Y CB -0.330 38.161 38.460 0.051 0.000 0.988 280 Y HN 0.144 nan 8.280 nan 0.000 0.518 281 G N -0.597 108.355 108.800 0.254 0.000 2.404 281 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.215 281 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.215 281 G C 1.433 176.377 174.900 0.073 0.000 1.174 281 G CA 0.718 45.908 45.100 0.151 0.000 0.780 281 G HN 0.301 nan 8.290 nan 0.000 0.537 282 Q N -0.485 119.363 119.800 0.080 0.000 2.181 282 Q HA -0.140 4.199 4.340 -0.000 0.000 0.205 282 Q C 2.117 178.145 176.000 0.048 0.000 0.980 282 Q CA 1.131 56.965 55.803 0.051 0.000 0.862 282 Q CB -0.480 28.293 28.738 0.058 0.000 0.905 282 Q HN 0.707 nan 8.270 nan 0.000 0.429 283 Y N 1.018 121.274 120.300 -0.072 0.000 2.163 283 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 283 Y C 2.044 177.853 175.900 -0.152 0.000 1.136 283 Y CA 1.120 59.148 58.100 -0.120 0.000 1.147 283 Y CB -0.347 38.011 38.460 -0.170 0.000 0.987 283 Y HN -0.012 nan 8.280 nan 0.000 0.509 284 L N 0.213 121.301 121.223 -0.226 0.000 2.042 284 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 284 L C 2.463 179.161 176.870 -0.286 0.000 1.076 284 L CA 1.826 56.478 54.840 -0.314 0.000 0.749 284 L CB -0.632 41.325 42.059 -0.169 0.000 0.893 284 L HN 0.201 nan 8.230 nan 0.000 0.432 285 K N -0.030 120.265 120.400 -0.176 0.000 2.026 285 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 285 K C 2.213 178.716 176.600 -0.161 0.000 1.048 285 K CA 1.379 57.580 56.287 -0.143 0.000 0.929 285 K CB -0.247 32.209 32.500 -0.074 0.000 0.713 285 K HN 0.172 nan 8.250 nan 0.000 0.439 286 R N 1.556 121.962 120.500 -0.157 0.000 2.117 286 R HA -0.133 4.206 4.340 -0.000 0.000 0.243 286 R C 2.144 178.329 176.300 -0.192 0.000 1.143 286 R CA 1.185 57.201 56.100 -0.141 0.000 0.968 286 R CB -0.344 29.899 30.300 -0.094 0.000 0.863 286 R HN 0.147 nan 8.270 nan 0.000 0.444 287 L N 0.625 121.662 121.223 -0.310 0.000 2.261 287 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 287 L C 2.090 178.859 176.870 -0.169 0.000 1.114 287 L CA 0.939 55.610 54.840 -0.282 0.000 0.777 287 L CB -0.324 41.503 42.059 -0.387 0.000 0.910 287 L HN 0.328 nan 8.230 nan 0.000 0.440 288 L N -0.800 120.308 121.223 -0.192 0.000 2.240 288 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 288 L C 1.804 178.640 176.870 -0.058 0.000 1.106 288 L CA 1.336 56.094 54.840 -0.137 0.000 0.793 288 L CB -0.367 41.594 42.059 -0.162 0.000 0.927 288 L HN 0.348 nan 8.230 nan 0.000 0.446 289 T N -4.577 109.936 114.554 -0.068 0.000 3.252 289 T HA 0.234 4.584 4.350 -0.000 0.000 0.286 289 T C 0.075 174.744 174.700 -0.052 0.000 1.013 289 T CA -0.420 61.653 62.100 -0.046 0.000 0.914 289 T CB 0.226 69.069 68.868 -0.042 0.000 1.131 289 T HN 0.106 nan 8.240 nan 0.000 0.529 290 E N 1.224 121.383 120.200 -0.069 0.000 2.234 290 E HA 0.408 4.758 4.350 -0.000 0.000 0.266 290 E C -1.115 175.415 176.600 -0.117 0.000 0.877 290 E CA -0.530 55.820 56.400 -0.083 0.000 0.758 290 E CB 1.751 31.400 29.700 -0.085 0.000 1.170 290 E HN 0.131 nan 8.360 nan 0.000 0.415 291 T N 2.626 117.081 114.554 -0.165 0.000 2.780 291 T HA 0.302 4.652 4.350 -0.000 0.000 0.294 291 T C -0.522 173.923 174.700 -0.426 0.000 0.949 291 T CA -0.361 61.569 62.100 -0.282 0.000 1.074 291 T CB 0.857 69.525 68.868 -0.333 0.000 0.910 291 T HN 0.161 nan 8.240 nan 0.000 0.501 292 V N 4.968 124.657 119.914 -0.375 0.000 2.407 292 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 292 V C -0.659 175.261 176.094 -0.290 0.000 1.018 292 V CA -1.053 61.063 62.300 -0.307 0.000 0.842 292 V CB 0.573 32.327 31.823 -0.115 0.000 0.996 292 V HN 0.821 nan 8.190 nan 0.000 0.426 293 Y N 0.000 120.302 120.300 0.003 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 293 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758