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 3duh_1_A DATA FIRST_RESID 0 DATA SEQUENCE EIWELKKDVY VVELDWYPDA PGEMVVLTcD TPEEDGITWT LDQSSEVLGS DATA SEQUENCE GKTLTIQVKE FGDAGQYTcH KGGEVLSHSL LLLHKKEDGI WSTDILKDQK DATA SEQUENCE EPKNKTFLRc EAKNYSGRFT cWWLTTISTD LTFSVKSSRG SSDPQGVTcG DATA SEQUENCE AATLSAEXXX XXXXEYEYSV EcQEDSACPA AEESLPIEVM VDAVHKLKYE DATA SEQUENCE NYTSSFFIRD IIKPDPPKNL QLKPLKNSRQ VEVSWEYPDT WSTPHSYFSL DATA SEQUENCE TFCVQVQGKS KREKKDRVFT DKTSATVIcR KNASISVRAQ DRYYSSSWSE DATA SEQUENCE WASVPcS 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.732 176.600 0.221 0.000 1.382 0 E CA 0.000 56.523 56.400 0.204 0.000 0.976 0 E CB 0.000 29.815 29.700 0.192 0.000 0.812 1 I N 2.507 123.194 120.570 0.195 0.000 2.500 1 I HA 0.451 4.618 4.170 -0.004 0.000 0.286 1 I C -0.758 175.465 176.117 0.176 0.000 1.063 1 I CA -0.772 60.581 61.300 0.088 0.000 1.062 1 I CB 1.066 39.065 38.000 -0.003 0.000 1.223 1 I HN 0.072 nan 8.210 nan 0.000 0.435 2 W N 4.481 125.802 121.300 0.034 0.000 3.033 2 W HA 0.551 5.208 4.660 -0.004 0.000 0.336 2 W C -1.019 175.556 176.519 0.092 0.000 1.173 2 W CA -0.920 56.452 57.345 0.045 0.000 1.185 2 W CB 1.013 30.467 29.460 -0.009 0.000 1.425 2 W HN 0.498 nan 8.180 nan 0.000 0.536 3 E N 1.834 122.251 120.200 0.363 0.000 2.257 3 E HA 0.096 4.444 4.350 -0.004 0.000 0.278 3 E C 0.253 176.933 176.600 0.133 0.000 1.049 3 E CA -0.281 56.223 56.400 0.172 0.000 0.876 3 E CB 1.200 31.027 29.700 0.211 0.000 1.035 3 E HN 0.496 nan 8.360 nan 0.000 0.419 4 L N 6.000 127.113 121.223 -0.183 0.000 2.084 4 L HA 0.092 4.429 4.340 -0.004 0.000 0.202 4 L C 0.370 177.222 176.870 -0.030 0.000 1.074 4 L CA 1.573 56.366 54.840 -0.079 0.000 0.757 4 L CB -0.198 41.665 42.059 -0.326 0.000 0.918 4 L HN 0.624 nan 8.230 nan 0.000 0.444 5 K N -1.261 119.054 120.400 -0.143 0.000 2.367 5 K HA 0.214 4.531 4.320 -0.004 0.000 0.272 5 K C -0.896 175.603 176.600 -0.168 0.000 1.046 5 K CA -1.001 55.226 56.287 -0.099 0.000 0.895 5 K CB 0.680 33.141 32.500 -0.067 0.000 1.512 5 K HN -0.206 nan 8.250 nan 0.000 0.433 6 K N 1.374 121.713 120.400 -0.101 0.000 2.440 6 K HA -0.134 4.184 4.320 -0.004 0.000 0.275 6 K C -0.818 175.689 176.600 -0.155 0.000 1.082 6 K CA 1.373 57.606 56.287 -0.090 0.000 1.135 6 K CB -0.448 32.031 32.500 -0.035 0.000 0.864 6 K HN 0.679 nan 8.250 nan 0.000 0.479 7 D N 1.053 121.328 120.400 -0.209 0.000 3.076 7 D HA -0.151 4.487 4.640 -0.004 0.000 0.218 7 D C -0.778 175.229 176.300 -0.487 0.000 1.156 7 D CA 0.890 54.765 54.000 -0.208 0.000 0.921 7 D CB -1.203 39.600 40.800 0.005 0.000 1.113 7 D HN 0.242 nan 8.370 nan 0.000 0.418 8 V N 0.923 120.362 119.914 -0.791 0.000 2.444 8 V HA 0.487 4.604 4.120 -0.004 0.000 0.294 8 V C -0.396 175.157 176.094 -0.901 0.000 1.022 8 V CA -0.778 61.134 62.300 -0.646 0.000 0.850 8 V CB 1.406 33.029 31.823 -0.334 0.000 0.992 8 V HN -0.018 nan 8.190 nan 0.000 0.426 9 Y N 2.754 122.937 120.300 -0.196 0.000 2.376 9 Y HA 0.655 5.203 4.550 -0.004 0.000 0.340 9 Y C -0.049 175.576 175.900 -0.458 0.000 0.965 9 Y CA -1.098 56.818 58.100 -0.306 0.000 1.078 9 Y CB 2.057 40.409 38.460 -0.179 0.000 1.193 9 Y HN 0.349 nan 8.280 nan 0.000 0.452 10 V N 4.422 123.907 119.914 -0.715 0.000 2.407 10 V HA 0.371 4.489 4.120 -0.004 0.000 0.278 10 V C -0.430 175.335 176.094 -0.547 0.000 1.037 10 V CA -0.814 60.960 62.300 -0.876 0.000 0.900 10 V CB 1.436 32.180 31.823 -1.798 0.000 0.983 10 V HN 0.565 nan 8.190 nan 0.000 0.459 11 V N 5.128 124.908 119.914 -0.222 0.000 2.350 11 V HA 0.297 4.415 4.120 -0.004 0.000 0.276 11 V C 0.279 176.416 176.094 0.072 0.000 1.028 11 V CA -0.735 61.527 62.300 -0.064 0.000 0.860 11 V CB 1.326 33.130 31.823 -0.031 0.000 0.990 11 V HN 0.891 nan 8.190 nan 0.000 0.453 12 E N 3.991 124.291 120.200 0.165 0.000 2.265 12 E HA 0.221 4.568 4.350 -0.004 0.000 0.272 12 E C -0.724 176.010 176.600 0.222 0.000 1.067 12 E CA -0.230 56.371 56.400 0.335 0.000 0.900 12 E CB 0.998 30.973 29.700 0.457 0.000 1.017 12 E HN 0.396 nan 8.360 nan 0.000 0.431 13 L N 4.309 125.663 121.223 0.218 0.000 2.324 13 L HA 0.209 4.546 4.340 -0.004 0.000 0.274 13 L C -0.836 176.067 176.870 0.055 0.000 1.012 13 L CA -0.392 54.504 54.840 0.094 0.000 0.859 13 L CB 1.214 43.298 42.059 0.042 0.000 1.224 13 L HN 0.366 nan 8.230 nan 0.000 0.429 14 D N 3.499 123.902 120.400 0.004 0.000 2.339 14 D HA 0.178 4.815 4.640 -0.004 0.000 0.256 14 D C -1.304 174.971 176.300 -0.043 0.000 1.214 14 D CA 0.195 54.180 54.000 -0.025 0.000 0.877 14 D CB 0.441 41.234 40.800 -0.013 0.000 1.111 14 D HN 0.458 nan 8.370 nan 0.000 0.478 15 W N 5.992 127.182 121.300 -0.183 0.000 2.632 15 W HA 0.502 5.159 4.660 -0.004 0.000 0.328 15 W C -1.561 174.881 176.519 -0.128 0.000 1.044 15 W CA -0.631 56.555 57.345 -0.266 0.000 1.225 15 W CB 0.845 30.200 29.460 -0.175 0.000 1.396 15 W HN 0.346 nan 8.180 nan 0.000 0.499 16 Y N 3.332 123.104 120.300 -0.880 0.000 2.513 16 Y HA 0.448 4.995 4.550 -0.004 0.000 0.340 16 Y C -2.177 172.857 175.900 -1.443 0.000 1.055 16 Y CA -3.158 54.354 58.100 -0.981 0.000 1.020 16 Y CB 0.891 39.091 38.460 -0.433 0.000 1.301 16 Y HN 0.191 nan 8.280 nan 0.000 0.453 17 P HA -0.220 nan 4.420 nan 0.000 0.219 17 P C 0.026 177.093 177.300 -0.387 0.000 1.153 17 P CA 2.257 64.937 63.100 -0.700 0.000 0.865 17 P CB 0.069 31.638 31.700 -0.218 0.000 0.788 18 D N -1.321 118.926 120.400 -0.255 0.000 3.110 18 D HA 0.282 4.920 4.640 -0.004 0.000 0.254 18 D C -0.147 176.039 176.300 -0.190 0.000 1.283 18 D CA -0.786 53.133 54.000 -0.137 0.000 0.944 18 D CB -0.841 39.936 40.800 -0.038 0.000 1.066 18 D HN 0.021 nan 8.370 nan 0.000 0.496 19 A N 2.383 124.944 122.820 -0.433 0.000 2.522 19 A HA 0.280 4.597 4.320 -0.004 0.000 0.256 19 A C -0.800 176.631 177.584 -0.255 0.000 1.086 19 A CA -0.861 50.847 52.037 -0.549 0.000 0.763 19 A CB 0.448 19.111 19.000 -0.562 0.000 1.024 19 A HN 0.235 nan 8.150 nan 0.000 0.502 20 P HA 0.046 nan 4.420 nan 0.000 0.221 20 P C 0.758 178.003 177.300 -0.091 0.000 1.150 20 P CA 1.369 64.412 63.100 -0.095 0.000 0.800 20 P CB -0.173 31.498 31.700 -0.049 0.000 0.787 21 G N 0.710 109.439 108.800 -0.119 0.000 3.019 21 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.686 21 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.686 21 G C -1.008 173.850 174.900 -0.071 0.000 1.056 21 G CA -0.653 44.398 45.100 -0.083 0.000 0.774 21 G HN 0.342 nan 8.290 nan 0.000 0.583 22 E N 2.125 122.286 120.200 -0.064 0.000 2.283 22 E HA 0.617 4.964 4.350 -0.004 0.000 0.278 22 E C 0.812 177.374 176.600 -0.064 0.000 1.027 22 E CA -0.767 55.601 56.400 -0.054 0.000 0.843 22 E CB 0.495 30.171 29.700 -0.040 0.000 1.062 22 E HN 0.407 nan 8.360 nan 0.000 0.401 23 M N 3.703 123.263 119.600 -0.066 0.000 2.146 23 M HA 0.283 4.761 4.480 -0.004 0.000 0.357 23 M C -0.812 175.428 176.300 -0.101 0.000 1.261 23 M CA -0.757 54.491 55.300 -0.086 0.000 1.106 23 M CB 0.911 33.465 32.600 -0.078 0.000 1.612 23 M HN 0.216 nan 8.290 nan 0.000 0.470 24 V N 4.370 124.199 119.914 -0.141 0.000 2.495 24 V HA 0.486 4.604 4.120 -0.004 0.000 0.298 24 V C -0.143 175.822 176.094 -0.216 0.000 1.031 24 V CA -0.872 61.327 62.300 -0.169 0.000 0.871 24 V CB 2.210 33.919 31.823 -0.190 0.000 0.988 24 V HN 0.618 nan 8.190 nan 0.000 0.432 25 V N 6.321 126.116 119.914 -0.198 0.000 2.370 25 V HA 0.444 4.561 4.120 -0.004 0.000 0.279 25 V C -0.123 175.821 176.094 -0.250 0.000 1.029 25 V CA -0.423 61.742 62.300 -0.225 0.000 0.870 25 V CB 1.375 33.102 31.823 -0.160 0.000 0.984 25 V HN 0.606 nan 8.190 nan 0.000 0.451 26 L N 4.620 125.635 121.223 -0.346 0.000 2.282 26 L HA 0.551 4.888 4.340 -0.004 0.000 0.288 26 L C 0.212 176.988 176.870 -0.158 0.000 1.033 26 L CA -0.152 54.505 54.840 -0.306 0.000 0.807 26 L CB 1.806 43.583 42.059 -0.471 0.000 1.209 26 L HN 0.578 nan 8.230 nan 0.000 0.423 27 T N 1.287 115.855 114.554 0.024 0.000 2.824 27 T HA 0.168 4.515 4.350 -0.004 0.000 0.280 27 T C -0.261 174.617 174.700 0.296 0.000 0.995 27 T CA -0.375 61.817 62.100 0.152 0.000 1.009 27 T CB 1.576 70.472 68.868 0.047 0.000 0.955 27 T HN 0.600 nan 8.240 nan 0.000 0.452 28 c N 3.175 121.991 118.600 0.361 0.000 2.637 28 c HA 0.179 4.747 4.570 -0.004 0.000 0.418 28 c C 0.801 174.910 174.090 0.031 0.000 1.319 28 c CA -0.321 56.066 56.329 0.097 0.000 1.949 28 c CB -0.555 41.909 42.510 -0.076 0.000 2.639 28 c HN 0.851 nan 8.230 nan 0.000 0.594 29 D N 3.411 123.800 120.400 -0.018 0.000 2.522 29 D HA 0.283 4.920 4.640 -0.004 0.000 0.218 29 D C -0.139 176.141 176.300 -0.033 0.000 1.149 29 D CA 0.601 54.598 54.000 -0.006 0.000 0.981 29 D CB 0.140 40.947 40.800 0.012 0.000 1.041 29 D HN 0.739 nan 8.370 nan 0.000 0.518 30 T N 1.772 116.312 114.554 -0.024 0.000 2.932 30 T HA 0.360 4.707 4.350 -0.004 0.000 0.318 30 T C -2.307 172.384 174.700 -0.014 0.000 1.265 30 T CA -1.233 60.847 62.100 -0.033 0.000 1.036 30 T CB 1.845 70.676 68.868 -0.061 0.000 1.209 30 T HN -0.021 nan 8.240 nan 0.000 0.484 31 P HA 0.123 nan 4.420 nan 0.000 0.242 31 P C 0.046 177.343 177.300 -0.005 0.000 1.197 31 P CA 0.373 63.470 63.100 -0.006 0.000 0.765 31 P CB 0.186 31.882 31.700 -0.007 0.000 0.936 32 E N 0.546 120.740 120.200 -0.009 0.000 2.281 32 E HA 0.258 4.605 4.350 -0.004 0.000 0.262 32 E C 0.085 176.686 176.600 0.002 0.000 0.933 32 E CA -0.676 55.721 56.400 -0.005 0.000 0.809 32 E CB 1.295 30.988 29.700 -0.011 0.000 1.242 32 E HN -0.063 nan 8.360 nan 0.000 0.418 33 E N 0.738 120.943 120.200 0.009 0.000 2.676 33 E HA 0.180 4.527 4.350 -0.004 0.000 0.225 33 E C -0.806 175.808 176.600 0.024 0.000 0.944 33 E CA -0.229 56.185 56.400 0.022 0.000 1.156 33 E CB 0.383 30.099 29.700 0.027 0.000 1.117 33 E HN 0.341 nan 8.360 nan 0.000 0.523 34 D N 0.730 121.138 120.400 0.013 0.000 2.163 34 D HA 0.411 5.048 4.640 -0.004 0.000 0.248 34 D C 0.884 177.189 176.300 0.008 0.000 1.035 34 D CA 0.483 54.491 54.000 0.013 0.000 0.872 34 D CB 1.560 42.364 40.800 0.008 0.000 1.183 34 D HN 0.175 nan 8.370 nan 0.000 0.445 35 G N 1.371 110.180 108.800 0.014 0.000 2.155 35 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.257 35 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.257 35 G C 0.248 175.154 174.900 0.009 0.000 0.983 35 G CA -0.137 44.969 45.100 0.010 0.000 0.676 35 G HN 0.504 nan 8.290 nan 0.000 0.528 36 I N 2.047 122.627 120.570 0.016 0.000 2.342 36 I HA 0.508 4.675 4.170 -0.004 0.000 0.291 36 I C 0.921 177.069 176.117 0.051 0.000 1.010 36 I CA 0.189 61.486 61.300 -0.006 0.000 1.308 36 I CB 1.461 39.450 38.000 -0.019 0.000 1.400 36 I HN 0.286 nan 8.210 nan 0.000 0.488 37 T N 1.034 115.606 114.554 0.029 0.000 2.916 37 T HA 0.604 4.951 4.350 -0.004 0.000 0.292 37 T C -1.232 173.538 174.700 0.117 0.000 1.064 37 T CA -0.798 61.385 62.100 0.138 0.000 1.011 37 T CB 1.432 70.364 68.868 0.107 0.000 1.152 37 T HN 0.366 nan 8.240 nan 0.000 0.510 38 W N 1.097 122.484 121.300 0.145 0.000 2.736 38 W HA 0.643 5.300 4.660 -0.004 0.000 0.335 38 W C 0.039 176.672 176.519 0.189 0.000 1.059 38 W CA -0.395 57.058 57.345 0.180 0.000 1.226 38 W CB 2.173 31.714 29.460 0.135 0.000 1.416 38 W HN 1.078 nan 8.180 nan 0.000 0.505 39 T N 0.034 114.858 114.554 0.450 0.000 2.903 39 T HA 0.699 5.046 4.350 -0.004 0.000 0.299 39 T C -1.720 173.110 174.700 0.217 0.000 1.093 39 T CA -0.914 61.358 62.100 0.287 0.000 1.002 39 T CB 1.682 70.684 68.868 0.223 0.000 1.127 39 T HN 0.285 nan 8.240 nan 0.000 0.488 40 L N 2.950 124.199 121.223 0.045 0.000 2.272 40 L HA 0.556 4.893 4.340 -0.004 0.000 0.289 40 L C 0.177 176.990 176.870 -0.095 0.000 1.032 40 L CA 0.981 55.713 54.840 -0.181 0.000 0.810 40 L CB -0.406 41.463 42.059 -0.317 0.000 1.205 40 L HN 0.989 nan 8.230 nan 0.000 0.422 41 D N 1.958 122.311 120.400 -0.078 0.000 3.307 41 D HA -0.258 4.380 4.640 -0.004 0.000 0.197 41 D C 0.141 176.449 176.300 0.015 0.000 1.363 41 D CA 1.142 55.121 54.000 -0.035 0.000 1.100 41 D CB -0.091 40.669 40.800 -0.067 0.000 0.616 41 D HN 0.654 nan 8.370 nan 0.000 0.719 42 Q N 0.030 119.830 119.800 0.001 0.000 2.253 42 Q HA 0.171 4.508 4.340 -0.004 0.000 0.210 42 Q C 0.257 176.262 176.000 0.007 0.000 0.907 42 Q CA 0.256 56.067 55.803 0.012 0.000 0.948 42 Q CB 0.383 29.120 28.738 -0.002 0.000 1.033 42 Q HN 0.263 nan 8.270 nan 0.000 0.471 43 S N 0.154 115.858 115.700 0.008 0.000 2.565 43 S HA 0.249 4.717 4.470 -0.004 0.000 0.290 43 S C 1.029 175.625 174.600 -0.006 0.000 1.150 43 S CA -0.400 57.800 58.200 0.000 0.000 1.058 43 S CB 1.299 64.498 63.200 -0.001 0.000 1.032 43 S HN 0.260 nan 8.310 nan 0.000 0.510 44 S N 2.207 117.893 115.700 -0.024 0.000 2.593 44 S HA 0.103 4.571 4.470 -0.004 0.000 0.217 44 S C 0.474 175.052 174.600 -0.037 0.000 0.966 44 S CA -0.149 58.017 58.200 -0.056 0.000 0.914 44 S CB -0.436 62.730 63.200 -0.056 0.000 0.776 44 S HN 0.843 nan 8.310 nan 0.000 0.523 45 E N 2.127 122.324 120.200 -0.005 0.000 2.406 45 E HA 0.173 4.520 4.350 -0.004 0.000 0.258 45 E C -0.828 175.799 176.600 0.044 0.000 1.043 45 E CA -0.387 56.023 56.400 0.016 0.000 0.929 45 E CB 0.554 30.267 29.700 0.022 0.000 0.969 45 E HN 0.187 nan 8.360 nan 0.000 0.462 46 V N 7.288 127.230 119.914 0.046 0.000 2.479 46 V HA -0.020 4.097 4.120 -0.004 0.000 0.281 46 V C 1.151 177.309 176.094 0.107 0.000 1.031 46 V CA 0.215 62.567 62.300 0.087 0.000 1.038 46 V CB 0.710 32.573 31.823 0.067 0.000 0.981 46 V HN 0.795 nan 8.190 nan 0.000 0.478 47 L N 4.088 125.409 121.223 0.162 0.000 2.590 47 L HA 0.520 4.857 4.340 -0.004 0.000 0.227 47 L C 1.014 177.952 176.870 0.112 0.000 1.099 47 L CA 0.617 55.541 54.840 0.140 0.000 0.872 47 L CB 0.229 42.400 42.059 0.187 0.000 1.088 47 L HN 0.839 nan 8.230 nan 0.000 0.479 48 G N -1.364 107.534 108.800 0.163 0.000 2.368 48 G HA2 0.353 4.310 3.960 -0.004 0.000 0.293 48 G HA3 0.353 4.310 3.960 -0.004 0.000 0.293 48 G C -1.868 173.174 174.900 0.237 0.000 1.467 48 G CA -0.288 44.886 45.100 0.124 0.000 0.804 48 G HN -0.230 nan 8.290 nan 0.000 0.535 49 S N -1.403 114.405 115.700 0.180 0.000 2.638 49 S HA 0.925 5.393 4.470 -0.004 0.000 0.302 49 S C 0.450 175.176 174.600 0.210 0.000 1.096 49 S CA 1.219 59.537 58.200 0.197 0.000 0.953 49 S CB 1.261 64.526 63.200 0.109 0.000 1.107 49 S HN 2.678 nan 8.310 nan 0.000 0.503 50 G N 2.165 111.084 108.800 0.199 0.000 2.756 50 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.678 50 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.678 50 G C 0.173 175.255 174.900 0.303 0.000 1.349 50 G CA 0.181 45.388 45.100 0.179 0.000 0.847 50 G HN 0.791 nan 8.290 nan 0.000 0.548 51 K N -0.514 120.013 120.400 0.212 0.000 2.362 51 K HA 0.094 4.411 4.320 -0.004 0.000 0.200 51 K C 1.344 178.166 176.600 0.370 0.000 1.046 51 K CA 1.776 58.204 56.287 0.236 0.000 0.952 51 K CB -0.245 32.324 32.500 0.114 0.000 0.753 51 K HN 0.980 nan 8.250 nan 0.000 0.466 52 T N -1.192 113.512 114.554 0.250 0.000 2.887 52 T HA 0.517 4.865 4.350 -0.004 0.000 0.288 52 T C -0.964 173.544 174.700 -0.321 0.000 1.021 52 T CA -1.098 61.021 62.100 0.032 0.000 1.000 52 T CB 1.969 70.809 68.868 -0.047 0.000 1.034 52 T HN 0.003 nan 8.240 nan 0.000 0.467 53 L N 1.880 122.618 121.223 -0.809 0.000 2.381 53 L HA 0.662 4.999 4.340 -0.004 0.000 0.274 53 L C -0.520 175.991 176.870 -0.599 0.000 0.988 53 L CA -0.157 54.111 54.840 -0.953 0.000 0.824 53 L CB 2.252 43.261 42.059 -1.750 0.000 1.263 53 L HN 0.930 nan 8.230 nan 0.000 0.410 54 T N 6.691 121.010 114.554 -0.392 0.000 2.743 54 T HA 0.644 4.992 4.350 -0.004 0.000 0.292 54 T C -0.159 174.385 174.700 -0.259 0.000 0.972 54 T CA -0.140 61.790 62.100 -0.285 0.000 0.967 54 T CB 0.302 69.057 68.868 -0.188 0.000 0.926 54 T HN 0.576 nan 8.240 nan 0.000 0.459 55 I N 0.570 120.974 120.570 -0.277 0.000 3.002 55 I HA 0.719 4.886 4.170 -0.004 0.000 0.310 55 I C -0.719 175.302 176.117 -0.160 0.000 1.087 55 I CA -1.320 59.841 61.300 -0.231 0.000 1.017 55 I CB 2.222 39.999 38.000 -0.371 0.000 1.226 55 I HN 0.376 nan 8.210 nan 0.000 0.443 56 Q N 2.717 122.457 119.800 -0.100 0.000 2.312 56 Q HA 0.682 5.020 4.340 -0.004 0.000 0.263 56 Q C -1.385 174.586 176.000 -0.050 0.000 0.995 56 Q CA -0.959 54.801 55.803 -0.072 0.000 0.853 56 Q CB 2.281 30.988 28.738 -0.050 0.000 1.300 56 Q HN 0.725 nan 8.270 nan 0.000 0.448 57 V N 1.188 121.071 119.914 -0.052 0.000 2.409 57 V HA 0.546 4.663 4.120 -0.004 0.000 0.291 57 V C -0.127 175.945 176.094 -0.038 0.000 1.020 57 V CA -0.504 61.775 62.300 -0.035 0.000 0.848 57 V CB 1.522 33.323 31.823 -0.036 0.000 0.990 57 V HN 0.978 nan 8.190 nan 0.000 0.430 58 K N 2.780 123.162 120.400 -0.030 0.000 2.603 58 K HA 0.316 4.634 4.320 -0.004 0.000 0.205 58 K C 0.361 176.945 176.600 -0.026 0.000 1.500 58 K CA 0.499 56.782 56.287 -0.006 0.000 1.059 58 K CB 0.983 33.489 32.500 0.010 0.000 1.416 58 K HN 1.002 nan 8.250 nan 0.000 0.562 59 E N -1.731 118.414 120.200 -0.092 0.000 2.449 59 E HA 0.188 4.535 4.350 -0.004 0.000 0.278 59 E C -0.256 176.239 176.600 -0.174 0.000 0.992 59 E CA -0.787 55.486 56.400 -0.212 0.000 0.807 59 E CB 0.290 29.946 29.700 -0.073 0.000 1.350 59 E HN -0.188 nan 8.360 nan 0.000 0.462 60 F N 0.700 120.645 119.950 -0.009 0.000 2.250 60 F HA 0.034 4.558 4.527 -0.004 0.000 0.301 60 F C 2.221 178.021 175.800 0.000 0.000 1.077 60 F CA 1.774 59.768 58.000 -0.009 0.000 1.348 60 F CB -0.398 38.582 39.000 -0.034 0.000 1.040 60 F HN 0.764 nan 8.300 nan 0.000 0.509 61 G N -0.979 107.912 108.800 0.151 0.000 2.572 61 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.216 61 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.216 61 G C 1.245 176.197 174.900 0.087 0.000 1.133 61 G CA 0.465 45.622 45.100 0.094 0.000 0.791 61 G HN 0.201 nan 8.290 nan 0.000 0.538 62 D N 0.709 121.160 120.400 0.085 0.000 2.371 62 D HA 0.181 4.819 4.640 -0.004 0.000 0.221 62 D C 1.525 177.939 176.300 0.191 0.000 0.986 62 D CA 0.650 54.714 54.000 0.107 0.000 0.899 62 D CB 0.383 41.215 40.800 0.053 0.000 0.902 62 D HN 0.372 nan 8.370 nan 0.000 0.530 63 A N -0.591 122.336 122.820 0.179 0.000 2.452 63 A HA 0.817 5.135 4.320 -0.004 0.000 0.285 63 A C 0.678 178.368 177.584 0.176 0.000 1.209 63 A CA 0.176 52.361 52.037 0.247 0.000 0.940 63 A CB 1.415 20.522 19.000 0.179 0.000 1.440 63 A HN 0.239 nan 8.150 nan 0.000 0.480 64 G N -1.562 107.337 108.800 0.165 0.000 2.315 64 G HA2 0.248 4.205 3.960 -0.004 0.000 0.296 64 G HA3 0.248 4.205 3.960 -0.004 0.000 0.296 64 G C -0.914 174.010 174.900 0.039 0.000 1.289 64 G CA -0.169 44.937 45.100 0.011 0.000 0.996 64 G HN 0.878 nan 8.290 nan 0.000 0.487 65 Q N 0.375 120.152 119.800 -0.037 0.000 2.441 65 Q HA 0.509 4.846 4.340 -0.004 0.000 0.234 65 Q C -0.872 175.146 176.000 0.030 0.000 1.078 65 Q CA -0.441 55.401 55.803 0.064 0.000 0.907 65 Q CB 0.095 28.862 28.738 0.047 0.000 1.269 65 Q HN 0.416 nan 8.270 nan 0.000 0.502 66 Y N 1.614 122.032 120.300 0.198 0.000 2.359 66 Y HA 0.200 4.748 4.550 -0.004 0.000 0.330 66 Y C 0.436 176.503 175.900 0.278 0.000 1.143 66 Y CA 0.206 58.478 58.100 0.287 0.000 1.318 66 Y CB 1.365 40.021 38.460 0.326 0.000 1.234 66 Y HN 0.352 nan 8.280 nan 0.000 0.522 67 T N 2.835 117.564 114.554 0.292 0.000 2.893 67 T HA 0.501 4.848 4.350 -0.004 0.000 0.293 67 T C -0.974 173.353 174.700 -0.623 0.000 1.027 67 T CA -0.841 61.142 62.100 -0.194 0.000 0.988 67 T CB 0.537 69.270 68.868 -0.225 0.000 1.043 67 T HN 0.786 nan 8.240 nan 0.000 0.461 68 c N 2.142 120.101 118.600 -1.068 0.000 2.435 68 c HA 0.850 5.418 4.570 -0.004 0.000 0.333 68 c C -0.411 173.114 174.090 -0.942 0.000 1.202 68 c CA -0.925 54.672 56.329 -1.220 0.000 1.830 68 c CB 0.237 41.826 42.510 -1.534 0.000 2.326 68 c HN 0.916 nan 8.230 nan 0.000 0.507 69 H N 0.955 119.791 119.070 -0.390 0.000 2.717 69 H HA 0.614 5.167 4.556 -0.004 0.000 0.366 69 H C -1.120 174.105 175.328 -0.172 0.000 1.132 69 H CA -0.470 55.440 56.048 -0.229 0.000 1.180 69 H CB 2.203 31.873 29.762 -0.154 0.000 1.678 69 H HN 0.742 nan 8.280 nan 0.000 0.537 70 K N 0.766 121.159 120.400 -0.012 0.000 2.535 70 K HA 0.343 4.660 4.320 -0.004 0.000 0.250 70 K C 0.116 176.711 176.600 -0.008 0.000 0.948 70 K CA -0.147 56.129 56.287 -0.018 0.000 0.796 70 K CB 1.523 33.997 32.500 -0.044 0.000 1.216 70 K HN 0.955 nan 8.250 nan 0.000 0.432 71 G N 2.550 111.347 108.800 -0.005 0.000 2.323 71 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.292 71 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.292 71 G C 0.766 175.663 174.900 -0.005 0.000 1.040 71 G CA 0.910 46.006 45.100 -0.007 0.000 0.942 71 G HN 1.429 nan 8.290 nan 0.000 0.506 72 G N -1.258 107.540 108.800 -0.003 0.000 2.205 72 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.261 72 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.261 72 G C 0.231 175.148 174.900 0.029 0.000 0.980 72 G CA 1.295 46.393 45.100 -0.003 0.000 0.632 72 G HN 1.444 nan 8.290 nan 0.000 0.533 73 E N 0.283 120.500 120.200 0.029 0.000 2.191 73 E HA 0.539 4.886 4.350 -0.004 0.000 0.278 73 E C 0.279 176.875 176.600 -0.007 0.000 0.972 73 E CA -0.808 55.600 56.400 0.014 0.000 0.804 73 E CB 1.536 31.226 29.700 -0.016 0.000 1.110 73 E HN 0.086 nan 8.360 nan 0.000 0.394 74 V N 6.471 126.356 119.914 -0.048 0.000 2.521 74 V HA -0.030 4.088 4.120 -0.004 0.000 0.286 74 V C 1.219 177.161 176.094 -0.254 0.000 1.034 74 V CA 0.444 62.594 62.300 -0.251 0.000 1.045 74 V CB 0.730 32.377 31.823 -0.293 0.000 0.974 74 V HN 0.808 nan 8.190 nan 0.000 0.480 75 L N 3.707 124.724 121.223 -0.344 0.000 2.200 75 L HA 0.210 4.547 4.340 -0.004 0.000 0.200 75 L C 0.909 177.623 176.870 -0.259 0.000 1.072 75 L CA 0.837 55.523 54.840 -0.257 0.000 0.787 75 L CB 0.239 42.143 42.059 -0.259 0.000 0.957 75 L HN 0.821 nan 8.230 nan 0.000 0.459 76 S N -1.920 113.552 115.700 -0.380 0.000 2.547 76 S HA 0.422 4.890 4.470 -0.004 0.000 0.270 76 S C -1.172 173.192 174.600 -0.394 0.000 1.150 76 S CA -0.927 57.106 58.200 -0.278 0.000 0.850 76 S CB 1.659 64.777 63.200 -0.136 0.000 1.118 76 S HN 0.088 nan 8.310 nan 0.000 0.461 77 H N 0.968 120.009 119.070 -0.049 0.000 2.469 77 H HA 0.642 5.196 4.556 -0.004 0.000 0.342 77 H C -0.781 174.615 175.328 0.113 0.000 1.115 77 H CA -0.711 55.342 56.048 0.007 0.000 1.204 77 H CB 1.977 31.738 29.762 -0.001 0.000 1.492 77 H HN 0.653 nan 8.280 nan 0.000 0.499 78 S N 3.300 119.197 115.700 0.329 0.000 2.733 78 S HA 0.134 4.601 4.470 -0.004 0.000 0.307 78 S C -0.333 174.480 174.600 0.355 0.000 1.127 78 S CA -0.665 57.776 58.200 0.402 0.000 1.097 78 S CB 0.880 64.338 63.200 0.429 0.000 1.003 78 S HN 0.343 nan 8.310 nan 0.000 0.477 79 L N 5.119 126.474 121.223 0.220 0.000 2.290 79 L HA 0.544 4.881 4.340 -0.004 0.000 0.284 79 L C -1.134 175.825 176.870 0.148 0.000 1.078 79 L CA -0.088 54.837 54.840 0.141 0.000 0.815 79 L CB 0.233 42.301 42.059 0.015 0.000 1.162 79 L HN 0.571 nan 8.230 nan 0.000 0.435 80 L N 6.734 128.066 121.223 0.182 0.000 2.287 80 L HA 0.499 4.836 4.340 -0.004 0.000 0.287 80 L C -0.581 176.332 176.870 0.072 0.000 1.022 80 L CA -0.430 54.488 54.840 0.131 0.000 0.814 80 L CB 1.292 43.445 42.059 0.156 0.000 1.217 80 L HN 0.571 nan 8.230 nan 0.000 0.420 81 L N 4.313 125.530 121.223 -0.010 0.000 2.330 81 L HA 0.622 4.960 4.340 -0.004 0.000 0.271 81 L C -0.616 176.286 176.870 0.053 0.000 1.013 81 L CA -0.781 54.073 54.840 0.023 0.000 0.816 81 L CB 2.123 44.161 42.059 -0.035 0.000 1.287 81 L HN 0.444 nan 8.230 nan 0.000 0.435 82 L N 1.188 122.540 121.223 0.215 0.000 2.322 82 L HA 0.431 4.769 4.340 -0.004 0.000 0.281 82 L C -0.424 176.714 176.870 0.447 0.000 1.014 82 L CA -0.463 54.529 54.840 0.254 0.000 0.815 82 L CB 1.535 43.689 42.059 0.158 0.000 1.247 82 L HN 0.558 nan 8.230 nan 0.000 0.421 83 H N 3.762 122.999 119.070 0.278 0.000 2.641 83 H HA 0.203 4.756 4.556 -0.004 0.000 0.295 83 H C -0.499 175.109 175.328 0.466 0.000 1.070 83 H CA -0.779 55.513 56.048 0.408 0.000 1.257 83 H CB 1.115 31.095 29.762 0.364 0.000 1.393 83 H HN 0.478 nan 8.280 nan 0.000 0.464 84 K N 5.105 125.808 120.400 0.505 0.000 2.285 84 K HA 0.081 4.399 4.320 -0.004 0.000 0.286 84 K C -0.568 176.144 176.600 0.187 0.000 1.072 84 K CA -0.628 55.810 56.287 0.253 0.000 0.913 84 K CB 0.537 33.106 32.500 0.114 0.000 1.067 84 K HN 0.443 nan 8.250 nan 0.000 0.479 85 K N 4.754 125.125 120.400 -0.049 0.000 2.266 85 K HA 0.023 4.341 4.320 -0.004 0.000 0.274 85 K C 0.520 177.024 176.600 -0.160 0.000 1.090 85 K CA -0.471 55.563 56.287 -0.422 0.000 0.925 85 K CB 0.840 32.672 32.500 -1.115 0.000 1.225 85 K HN 0.670 nan 8.250 nan 0.000 0.458 86 E N 2.258 122.422 120.200 -0.059 0.000 2.021 86 E HA -0.191 4.157 4.350 -0.004 0.000 0.200 86 E C -0.337 176.309 176.600 0.076 0.000 1.015 86 E CA 1.722 58.167 56.400 0.075 0.000 0.824 86 E CB 0.201 29.943 29.700 0.071 0.000 0.762 86 E HN 0.825 nan 8.360 nan 0.000 0.454 87 D N -3.106 117.282 120.400 -0.019 0.000 3.250 87 D HA 0.300 4.938 4.640 -0.004 0.000 0.252 87 D C 0.621 176.869 176.300 -0.086 0.000 1.342 87 D CA 0.431 54.419 54.000 -0.020 0.000 0.807 87 D CB 0.207 41.021 40.800 0.023 0.000 1.449 87 D HN 0.265 nan 8.370 nan 0.000 0.610 88 G N 0.709 109.401 108.800 -0.181 0.000 2.299 88 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.237 88 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.237 88 G C 0.071 174.789 174.900 -0.303 0.000 1.027 88 G CA 0.048 45.019 45.100 -0.215 0.000 0.619 88 G HN 0.627 nan 8.290 nan 0.000 0.513 89 I N 0.888 121.309 120.570 -0.249 0.000 2.412 89 I HA 0.640 4.808 4.170 -0.004 0.000 0.296 89 I C 0.086 176.058 176.117 -0.241 0.000 0.987 89 I CA -1.512 59.674 61.300 -0.189 0.000 1.180 89 I CB 0.590 38.581 38.000 -0.014 0.000 1.340 89 I HN 0.190 nan 8.210 nan 0.000 0.455 90 W N 5.552 126.840 121.300 -0.019 0.000 2.237 90 W HA 0.352 5.010 4.660 -0.004 0.000 0.335 90 W C 0.689 177.211 176.519 0.006 0.000 1.230 90 W CA -0.316 56.994 57.345 -0.058 0.000 1.253 90 W CB 0.694 30.091 29.460 -0.105 0.000 1.129 90 W HN 0.510 nan 8.180 nan 0.000 0.590 91 S N 0.439 116.316 115.700 0.295 0.000 2.592 91 S HA 0.513 4.980 4.470 -0.004 0.000 0.271 91 S C 0.123 174.767 174.600 0.074 0.000 1.326 91 S CA -0.326 57.979 58.200 0.175 0.000 1.024 91 S CB 0.977 64.287 63.200 0.184 0.000 0.921 91 S HN 0.530 nan 8.310 nan 0.000 0.527 92 T N -0.755 113.819 114.554 0.032 0.000 3.734 92 T HA 0.355 4.702 4.350 -0.004 0.000 0.238 92 T C -0.522 174.207 174.700 0.049 0.000 1.205 92 T CA -0.776 61.288 62.100 -0.060 0.000 1.606 92 T CB 0.174 68.888 68.868 -0.257 0.000 0.832 92 T HN 0.535 nan 8.240 nan 0.000 0.655 93 D N 0.974 121.415 120.400 0.068 0.000 2.213 93 D HA 0.138 4.775 4.640 -0.004 0.000 0.205 93 D C 1.870 178.211 176.300 0.068 0.000 0.961 93 D CA 0.357 54.401 54.000 0.072 0.000 0.853 93 D CB 0.427 41.256 40.800 0.049 0.000 0.967 93 D HN 0.488 nan 8.370 nan 0.000 0.496 94 I N 0.660 121.276 120.570 0.076 0.000 2.233 94 I HA -0.116 4.052 4.170 -0.004 0.000 0.243 94 I C 1.069 177.228 176.117 0.070 0.000 1.093 94 I CA 0.664 61.997 61.300 0.055 0.000 1.380 94 I CB 0.021 38.057 38.000 0.060 0.000 1.067 94 I HN -0.156 nan 8.210 nan 0.000 0.413 95 L N 1.686 122.894 121.223 -0.024 0.000 2.312 95 L HA 0.241 4.578 4.340 -0.004 0.000 0.281 95 L C 0.201 177.165 176.870 0.157 0.000 1.070 95 L CA -0.430 54.360 54.840 -0.084 0.000 0.805 95 L CB 1.157 42.815 42.059 -0.669 0.000 1.174 95 L HN 0.098 nan 8.230 nan 0.000 0.434 96 K N 2.932 123.471 120.400 0.231 0.000 2.258 96 K HA 0.073 4.391 4.320 -0.004 0.000 0.284 96 K C -0.147 176.631 176.600 0.296 0.000 1.051 96 K CA -0.636 55.807 56.287 0.259 0.000 0.923 96 K CB 0.828 33.438 32.500 0.184 0.000 1.046 96 K HN 0.444 nan 8.250 nan 0.000 0.474 97 D N 3.684 124.253 120.400 0.281 0.000 2.493 97 D HA -0.073 4.564 4.640 -0.004 0.000 0.240 97 D C 0.310 176.596 176.300 -0.023 0.000 1.142 97 D CA 0.695 54.676 54.000 -0.032 0.000 0.872 97 D CB 1.079 41.815 40.800 -0.107 0.000 1.173 97 D HN 0.653 nan 8.370 nan 0.000 0.467 98 Q N 2.768 122.512 119.800 -0.094 0.000 2.354 98 Q HA -0.029 4.309 4.340 -0.004 0.000 0.203 98 Q C 1.375 177.351 176.000 -0.040 0.000 0.933 98 Q CA 0.940 56.727 55.803 -0.025 0.000 0.901 98 Q CB 0.121 28.845 28.738 -0.023 0.000 1.007 98 Q HN 0.724 nan 8.270 nan 0.000 0.495 99 K N -0.874 119.468 120.400 -0.096 0.000 3.529 99 K HA -0.335 3.983 4.320 -0.004 0.000 0.313 99 K C 1.089 177.661 176.600 -0.047 0.000 1.316 99 K CA 2.057 58.301 56.287 -0.072 0.000 0.988 99 K CB -2.900 29.579 32.500 -0.035 0.000 1.252 99 K HN 0.615 nan 8.250 nan 0.000 0.438 100 E N 0.216 120.391 120.200 -0.043 0.000 2.030 100 E HA 0.214 4.562 4.350 -0.004 0.000 0.189 100 E C 0.749 177.331 176.600 -0.030 0.000 0.974 100 E CA 1.172 57.558 56.400 -0.023 0.000 0.807 100 E CB -1.406 28.294 29.700 0.000 0.000 0.771 100 E HN 0.650 nan 8.360 nan 0.000 0.451 101 P HA 0.142 nan 4.420 nan 0.000 0.212 101 P C 0.861 178.140 177.300 -0.035 0.000 1.180 101 P CA 2.766 65.841 63.100 -0.042 0.000 0.902 101 P CB 0.013 31.674 31.700 -0.066 0.000 0.778 102 K N -1.481 118.888 120.400 -0.052 0.000 2.208 102 K HA 0.671 4.988 4.320 -0.004 0.000 0.241 102 K C 0.143 176.699 176.600 -0.073 0.000 1.087 102 K CA 0.010 56.270 56.287 -0.045 0.000 0.883 102 K CB -0.853 31.628 32.500 -0.032 0.000 1.360 102 K HN 0.189 nan 8.250 nan 0.000 0.496 103 N N -0.827 117.834 118.700 -0.065 0.000 2.408 103 N HA 0.502 5.239 4.740 -0.004 0.000 0.260 103 N C 0.986 176.405 175.510 -0.151 0.000 1.242 103 N CA 1.128 54.121 53.050 -0.095 0.000 0.959 103 N CB -0.084 38.375 38.487 -0.046 0.000 1.201 103 N HN 2.002 nan 8.380 nan 0.000 0.511 104 K N -1.048 119.198 120.400 -0.257 0.000 3.071 104 K HA -0.105 4.212 4.320 -0.004 0.000 0.265 104 K C 0.345 176.619 176.600 -0.544 0.000 1.060 104 K CA 1.459 57.504 56.287 -0.404 0.000 0.767 104 K CB -2.572 29.906 32.500 -0.036 0.000 1.241 104 K HN 1.122 nan 8.250 nan 0.000 0.486 105 T N 0.148 114.334 114.554 -0.612 0.000 2.947 105 T HA 0.645 4.993 4.350 -0.004 0.000 0.337 105 T C 0.836 175.263 174.700 -0.455 0.000 1.139 105 T CA -0.306 61.560 62.100 -0.390 0.000 0.992 105 T CB -0.064 68.678 68.868 -0.211 0.000 1.043 105 T HN 0.352 nan 8.240 nan 0.000 0.498 106 F N 1.550 121.495 119.950 -0.009 0.000 2.446 106 F HA 0.366 4.890 4.527 -0.004 0.000 0.292 106 F C 0.771 176.510 175.800 -0.101 0.000 1.096 106 F CA -0.129 57.826 58.000 -0.076 0.000 1.438 106 F CB 0.273 39.168 39.000 -0.175 0.000 1.107 106 F HN 0.237 nan 8.300 nan 0.000 0.546 107 L N 1.140 122.399 121.223 0.060 0.000 2.313 107 L HA 0.525 4.863 4.340 -0.004 0.000 0.283 107 L C -0.350 176.402 176.870 -0.198 0.000 1.013 107 L CA -0.540 54.297 54.840 -0.006 0.000 0.816 107 L CB 1.647 43.739 42.059 0.054 0.000 1.236 107 L HN -0.110 nan 8.230 nan 0.000 0.419 108 R N 2.119 122.323 120.500 -0.493 0.000 2.393 108 R HA 0.604 4.941 4.340 -0.004 0.000 0.315 108 R C -1.326 174.466 176.300 -0.847 0.000 0.952 108 R CA -0.461 55.161 56.100 -0.797 0.000 0.842 108 R CB 1.783 31.311 30.300 -1.287 0.000 1.163 108 R HN 0.640 nan 8.270 nan 0.000 0.450 109 c N 2.341 120.622 118.600 -0.532 0.000 2.456 109 c HA 0.545 5.113 4.570 -0.004 0.000 0.325 109 c C -0.228 173.669 174.090 -0.321 0.000 1.217 109 c CA -0.693 55.401 56.329 -0.390 0.000 1.687 109 c CB 1.128 43.310 42.510 -0.548 0.000 2.270 109 c HN 0.885 nan 8.230 nan 0.000 0.499 110 E N 1.322 121.485 120.200 -0.063 0.000 2.390 110 E HA 0.784 5.131 4.350 -0.004 0.000 0.277 110 E C -1.558 175.084 176.600 0.070 0.000 0.939 110 E CA -0.628 55.766 56.400 -0.009 0.000 0.769 110 E CB 1.958 31.729 29.700 0.118 0.000 1.251 110 E HN 0.770 nan 8.360 nan 0.000 0.450 111 A N 1.828 124.663 122.820 0.026 0.000 2.401 111 A HA 0.495 4.813 4.320 -0.004 0.000 0.310 111 A C 0.025 177.618 177.584 0.015 0.000 1.075 111 A CA -0.806 51.258 52.037 0.045 0.000 0.746 111 A CB 1.644 20.651 19.000 0.011 0.000 1.277 111 A HN 0.553 nan 8.150 nan 0.000 0.425 112 K N 0.553 120.968 120.400 0.024 0.000 2.379 112 K HA 0.083 4.401 4.320 -0.004 0.000 0.194 112 K C -0.092 176.534 176.600 0.044 0.000 1.031 112 K CA 0.890 57.220 56.287 0.071 0.000 1.037 112 K CB -0.105 32.442 32.500 0.077 0.000 0.824 112 K HN 0.890 nan 8.250 nan 0.000 0.516 113 N N -2.305 116.276 118.700 -0.198 0.000 3.339 113 N HA 0.035 4.773 4.740 -0.004 0.000 0.275 113 N C -0.486 174.661 175.510 -0.606 0.000 1.514 113 N CA -0.681 52.040 53.050 -0.548 0.000 0.879 113 N CB -0.314 37.928 38.487 -0.408 0.000 1.557 113 N HN -0.204 nan 8.380 nan 0.000 0.524 114 Y N -0.276 119.730 120.300 -0.489 0.000 2.524 114 Y HA 0.231 4.777 4.550 -0.006 0.000 0.266 114 Y C 1.902 177.687 175.900 -0.192 0.000 1.180 114 Y CA 0.178 58.099 58.100 -0.298 0.000 1.244 114 Y CB -0.003 38.244 38.460 -0.356 0.000 1.125 114 Y HN 0.681 nan 8.280 nan 0.000 0.524 115 S N -1.312 114.337 115.700 -0.085 0.000 2.442 115 S HA 0.006 4.473 4.470 -0.004 0.000 0.236 115 S C 2.074 176.696 174.600 0.037 0.000 1.007 115 S CA 1.080 59.258 58.200 -0.037 0.000 0.965 115 S CB -0.364 62.804 63.200 -0.054 0.000 0.773 115 S HN 0.641 nan 8.310 nan 0.000 0.504 116 G N 0.866 109.720 108.800 0.089 0.000 2.218 116 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.216 116 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.216 116 G C 0.120 175.148 174.900 0.212 0.000 0.994 116 G CA -0.242 44.955 45.100 0.161 0.000 0.637 116 G HN 0.578 nan 8.290 nan 0.000 0.505 117 R N 0.203 120.776 120.500 0.122 0.000 2.357 117 R HA 0.635 4.973 4.340 -0.004 0.000 0.296 117 R C -0.024 176.393 176.300 0.195 0.000 1.052 117 R CA 0.240 56.379 56.100 0.065 0.000 0.988 117 R CB 0.443 30.743 30.300 0.001 0.000 1.025 117 R HN 0.525 nan 8.270 nan 0.000 0.469 118 F N -2.167 117.819 119.950 0.060 0.000 2.685 118 F HA 0.574 5.098 4.527 -0.005 0.000 0.315 118 F C -0.964 174.885 175.800 0.081 0.000 1.126 118 F CA -1.074 56.963 58.000 0.061 0.000 0.950 118 F CB 1.754 40.808 39.000 0.090 0.000 1.360 118 F HN 0.133 nan 8.300 nan 0.000 0.469 119 T N 1.262 115.982 114.554 0.276 0.000 2.824 119 T HA 0.559 4.907 4.350 -0.004 0.000 0.282 119 T C -1.189 173.708 174.700 0.327 0.000 0.993 119 T CA -0.430 61.802 62.100 0.220 0.000 0.967 119 T CB 1.157 70.143 68.868 0.196 0.000 0.960 119 T HN 0.835 nan 8.240 nan 0.000 0.441 120 c N 4.383 123.167 118.600 0.307 0.000 2.435 120 c HA 0.844 5.411 4.570 -0.004 0.000 0.333 120 c C -0.488 173.739 174.090 0.229 0.000 1.202 120 c CA -1.022 55.439 56.329 0.220 0.000 1.830 120 c CB 0.409 43.123 42.510 0.341 0.000 2.326 120 c HN 0.907 nan 8.230 nan 0.000 0.507 121 W N 0.874 122.216 121.300 0.069 0.000 3.029 121 W HA 0.744 5.400 4.660 -0.005 0.000 0.339 121 W C -1.539 175.029 176.519 0.080 0.000 1.198 121 W CA -1.455 55.786 57.345 -0.173 0.000 1.148 121 W CB 0.453 29.788 29.460 -0.208 0.000 1.451 121 W HN 0.975 nan 8.180 nan 0.000 0.564 122 W N 0.345 121.748 121.300 0.172 0.000 3.137 122 W HA 0.762 5.419 4.660 -0.005 0.000 0.324 122 W C -2.371 174.228 176.519 0.134 0.000 1.253 122 W CA -1.406 55.960 57.345 0.035 0.000 1.183 122 W CB 0.460 29.814 29.460 -0.177 0.000 1.424 122 W HN 0.275 nan 8.180 nan 0.000 0.566 123 L N 2.220 123.647 121.223 0.340 0.000 2.362 123 L HA 0.864 5.202 4.340 -0.004 0.000 0.271 123 L C -0.116 176.944 176.870 0.317 0.000 1.002 123 L CA -0.780 54.227 54.840 0.278 0.000 0.818 123 L CB 2.209 44.392 42.059 0.208 0.000 1.298 123 L HN 0.629 nan 8.230 nan 0.000 0.420 124 T N -1.294 113.474 114.554 0.357 0.000 2.900 124 T HA 0.290 4.637 4.350 -0.004 0.000 0.303 124 T C 0.707 175.615 174.700 0.347 0.000 1.142 124 T CA 0.076 62.382 62.100 0.344 0.000 1.007 124 T CB 1.601 70.725 68.868 0.426 0.000 1.156 124 T HN 0.803 nan 8.240 nan 0.000 0.490 125 T N 1.301 116.004 114.554 0.249 0.000 2.978 125 T HA 0.263 4.610 4.350 -0.004 0.000 0.262 125 T C 1.166 176.061 174.700 0.325 0.000 1.063 125 T CA 0.373 62.623 62.100 0.251 0.000 1.140 125 T CB -0.483 68.468 68.868 0.138 0.000 0.886 125 T HN 0.572 nan 8.240 nan 0.000 0.470 126 I N 3.190 123.846 120.570 0.144 0.000 2.618 126 I HA 0.077 4.245 4.170 -0.004 0.000 0.284 126 I C 1.113 177.089 176.117 -0.234 0.000 1.146 126 I CA -0.275 60.982 61.300 -0.072 0.000 1.425 126 I CB 1.065 38.878 38.000 -0.312 0.000 1.383 126 I HN 0.271 nan 8.210 nan 0.000 0.562 127 S N 2.037 117.545 115.700 -0.319 0.000 2.523 127 S HA 0.162 4.629 4.470 -0.004 0.000 0.217 127 S C 0.475 174.909 174.600 -0.277 0.000 0.996 127 S CA -0.185 57.650 58.200 -0.608 0.000 0.921 127 S CB 0.004 62.964 63.200 -0.400 0.000 0.829 127 S HN 0.808 nan 8.310 nan 0.000 0.495 128 T N -1.363 113.114 114.554 -0.129 0.000 2.792 128 T HA 0.565 4.913 4.350 -0.004 0.000 0.303 128 T C -1.611 173.120 174.700 0.053 0.000 1.310 128 T CA -0.740 61.342 62.100 -0.030 0.000 1.007 128 T CB 0.891 69.759 68.868 0.000 0.000 1.335 128 T HN -0.087 nan 8.240 nan 0.000 0.504 129 D N -0.357 120.059 120.400 0.027 0.000 2.697 129 D HA -0.068 4.569 4.640 -0.004 0.000 0.238 129 D C -1.044 175.277 176.300 0.036 0.000 1.152 129 D CA 0.490 54.497 54.000 0.012 0.000 0.666 129 D CB -1.064 39.712 40.800 -0.039 0.000 1.037 129 D HN 0.454 nan 8.370 nan 0.000 0.423 130 L N 1.035 122.213 121.223 -0.074 0.000 2.406 130 L HA 0.611 4.949 4.340 -0.004 0.000 0.272 130 L C -0.234 176.419 176.870 -0.362 0.000 0.980 130 L CA -0.304 54.378 54.840 -0.263 0.000 0.831 130 L CB 1.912 43.801 42.059 -0.282 0.000 1.253 130 L HN 0.158 nan 8.230 nan 0.000 0.406 131 T N 0.930 115.188 114.554 -0.494 0.000 2.848 131 T HA 0.735 5.083 4.350 -0.004 0.000 0.285 131 T C -0.745 173.622 174.700 -0.555 0.000 0.995 131 T CA -0.440 61.434 62.100 -0.377 0.000 0.970 131 T CB 0.979 69.746 68.868 -0.167 0.000 0.976 131 T HN 0.125 nan 8.240 nan 0.000 0.441 132 F N 1.413 121.343 119.950 -0.033 0.000 2.507 132 F HA 0.701 5.226 4.527 -0.004 0.000 0.325 132 F C 0.593 176.402 175.800 0.016 0.000 1.116 132 F CA -0.838 57.141 58.000 -0.036 0.000 0.930 132 F CB 2.449 41.493 39.000 0.074 0.000 1.146 132 F HN 0.675 nan 8.300 nan 0.000 0.447 133 S N 2.502 118.300 115.700 0.165 0.000 2.478 133 S HA 0.800 5.268 4.470 -0.004 0.000 0.312 133 S C -1.284 173.367 174.600 0.085 0.000 1.094 133 S CA -0.504 57.766 58.200 0.116 0.000 1.081 133 S CB 0.918 64.166 63.200 0.080 0.000 1.007 133 S HN 0.351 nan 8.310 nan 0.000 0.475 134 V N 5.530 125.505 119.914 0.103 0.000 2.448 134 V HA 0.571 4.688 4.120 -0.004 0.000 0.295 134 V C -0.265 175.877 176.094 0.079 0.000 1.025 134 V CA -0.737 61.616 62.300 0.088 0.000 0.859 134 V CB 1.554 33.469 31.823 0.154 0.000 0.988 134 V HN 0.803 nan 8.190 nan 0.000 0.431 135 K N 1.981 122.421 120.400 0.065 0.000 2.318 135 K HA 0.828 5.145 4.320 -0.004 0.000 0.249 135 K C -0.762 175.884 176.600 0.077 0.000 0.942 135 K CA -0.317 56.007 56.287 0.061 0.000 0.808 135 K CB 2.204 34.728 32.500 0.040 0.000 1.189 135 K HN 0.734 nan 8.250 nan 0.000 0.428 136 S N 0.622 116.372 115.700 0.082 0.000 2.579 136 S HA 0.758 5.225 4.470 -0.004 0.000 0.272 136 S C -1.842 172.797 174.600 0.065 0.000 1.141 136 S CA -0.528 57.735 58.200 0.105 0.000 0.843 136 S CB 1.270 64.614 63.200 0.239 0.000 1.122 136 S HN 0.671 nan 8.310 nan 0.000 0.468 137 S N 2.262 117.978 115.700 0.027 0.000 2.565 137 S HA 0.596 5.063 4.470 -0.004 0.000 0.269 137 S C -1.269 173.309 174.600 -0.037 0.000 1.153 137 S CA -1.003 57.202 58.200 0.008 0.000 0.835 137 S CB 1.433 64.628 63.200 -0.007 0.000 1.122 137 S HN 0.869 nan 8.310 nan 0.000 0.462 138 R N 0.738 121.226 120.500 -0.020 0.000 2.221 138 R HA 0.564 4.901 4.340 -0.004 0.000 0.327 138 R C 0.739 177.013 176.300 -0.043 0.000 1.033 138 R CA 1.127 57.199 56.100 -0.046 0.000 0.887 138 R CB 0.091 30.389 30.300 -0.005 0.000 1.057 138 R HN 1.677 nan 8.270 nan 0.000 0.455 139 G N 1.525 110.282 108.800 -0.071 0.000 2.795 139 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.664 139 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.664 139 G C -0.096 174.770 174.900 -0.056 0.000 1.381 139 G CA -0.216 44.852 45.100 -0.053 0.000 0.853 139 G HN 0.569 nan 8.290 nan 0.000 0.545 140 S N -1.066 114.607 115.700 -0.045 0.000 3.019 140 S HA 0.243 4.710 4.470 -0.004 0.000 0.258 140 S C 2.433 177.014 174.600 -0.031 0.000 1.082 140 S CA 1.223 59.396 58.200 -0.044 0.000 0.836 140 S CB 0.053 63.222 63.200 -0.051 0.000 0.834 140 S HN 0.852 nan 8.310 nan 0.000 0.457 141 S N 2.414 118.100 115.700 -0.023 0.000 2.398 141 S HA -0.123 4.345 4.470 -0.004 0.000 0.220 141 S C 0.448 175.039 174.600 -0.014 0.000 1.038 141 S CA 1.807 59.998 58.200 -0.016 0.000 1.080 141 S CB -0.356 62.839 63.200 -0.010 0.000 1.039 141 S HN 0.749 nan 8.310 nan 0.000 0.419 142 D N 1.452 121.846 120.400 -0.010 0.000 2.462 142 D HA 0.320 4.958 4.640 -0.004 0.000 0.249 142 D C -2.919 173.376 176.300 -0.008 0.000 1.117 142 D CA -2.246 51.750 54.000 -0.008 0.000 0.900 142 D CB 0.453 41.251 40.800 -0.003 0.000 1.039 142 D HN 0.117 nan 8.370 nan 0.000 0.516 143 P HA 0.004 nan 4.420 nan 0.000 0.265 143 P C -0.226 177.073 177.300 -0.002 0.000 1.187 143 P CA 0.056 63.149 63.100 -0.012 0.000 0.766 143 P CB 0.945 32.636 31.700 -0.014 0.000 0.820 144 Q N 0.874 120.675 119.800 0.002 0.000 2.306 144 Q HA 0.459 4.796 4.340 -0.004 0.000 0.265 144 Q C 0.515 176.527 176.000 0.021 0.000 1.022 144 Q CA -0.555 55.255 55.803 0.012 0.000 0.853 144 Q CB 2.230 30.977 28.738 0.016 0.000 1.327 144 Q HN 0.574 nan 8.270 nan 0.000 0.449 145 G N 0.401 109.216 108.800 0.025 0.000 2.398 145 G HA2 0.389 4.347 3.960 -0.004 0.000 0.246 145 G HA3 0.389 4.347 3.960 -0.004 0.000 0.246 145 G C -0.629 174.301 174.900 0.050 0.000 1.289 145 G CA -0.089 45.030 45.100 0.032 0.000 0.869 145 G HN 0.291 nan 8.290 nan 0.000 0.543 146 V N 1.680 121.630 119.914 0.059 0.000 2.623 146 V HA 0.421 4.538 4.120 -0.004 0.000 0.304 146 V C -0.089 176.035 176.094 0.050 0.000 1.054 146 V CA -0.761 61.588 62.300 0.083 0.000 0.882 146 V CB 2.299 34.219 31.823 0.162 0.000 1.002 146 V HN 0.818 nan 8.190 nan 0.000 0.424 147 T N 3.797 118.363 114.554 0.021 0.000 2.758 147 T HA 0.463 4.811 4.350 -0.004 0.000 0.285 147 T C -0.257 174.424 174.700 -0.032 0.000 0.981 147 T CA -0.211 61.890 62.100 0.003 0.000 0.965 147 T CB 0.732 69.600 68.868 -0.001 0.000 0.927 147 T HN 0.730 nan 8.240 nan 0.000 0.448 148 c N 2.641 121.233 118.600 -0.013 0.000 2.470 148 c HA 0.910 5.477 4.570 -0.004 0.000 0.341 148 c C 1.475 175.569 174.090 0.006 0.000 1.190 148 c CA -0.693 55.622 56.329 -0.023 0.000 1.904 148 c CB 1.086 43.607 42.510 0.018 0.000 2.354 148 c HN 1.069 nan 8.230 nan 0.000 0.509 149 G N 0.300 109.106 108.800 0.010 0.000 2.543 149 G HA2 0.605 4.562 3.960 -0.004 0.000 0.267 149 G HA3 0.605 4.562 3.960 -0.004 0.000 0.267 149 G C -0.384 174.557 174.900 0.069 0.000 1.406 149 G CA -0.117 45.001 45.100 0.030 0.000 1.048 149 G HN 1.143 nan 8.290 nan 0.000 0.548 150 A N -0.995 121.872 122.820 0.077 0.000 2.354 150 A HA 0.654 4.971 4.320 -0.004 0.000 0.269 150 A C 0.604 178.282 177.584 0.156 0.000 1.109 150 A CA 0.286 52.392 52.037 0.117 0.000 0.800 150 A CB 0.351 19.411 19.000 0.099 0.000 1.045 150 A HN 1.653 nan 8.150 nan 0.000 0.489 151 A N 2.287 125.255 122.820 0.247 0.000 2.404 151 A HA 0.567 4.884 4.320 -0.004 0.000 0.273 151 A C 0.638 178.399 177.584 0.296 0.000 1.144 151 A CA 0.463 52.689 52.037 0.314 0.000 0.806 151 A CB -0.574 18.779 19.000 0.589 0.000 1.080 151 A HN 1.474 nan 8.150 nan 0.000 0.509 152 T N 0.877 115.544 114.554 0.187 0.000 2.893 152 T HA 0.558 4.905 4.350 -0.004 0.000 0.291 152 T C -0.186 174.551 174.700 0.061 0.000 1.028 152 T CA -0.753 61.453 62.100 0.177 0.000 0.995 152 T CB 1.002 69.915 68.868 0.074 0.000 1.051 152 T HN 0.612 nan 8.240 nan 0.000 0.470 153 L N 2.478 123.684 121.223 -0.028 0.000 2.559 153 L HA 0.256 4.593 4.340 -0.004 0.000 0.274 153 L C 1.193 177.915 176.870 -0.246 0.000 1.205 153 L CA 0.368 54.965 54.840 -0.405 0.000 0.907 153 L CB 1.046 42.905 42.059 -0.334 0.000 1.153 153 L HN 1.008 nan 8.230 nan 0.000 0.490 154 S N 3.072 118.592 115.700 -0.301 0.000 2.665 154 S HA 0.524 4.991 4.470 -0.004 0.000 0.240 154 S C 0.204 174.684 174.600 -0.201 0.000 1.081 154 S CA 0.420 58.489 58.200 -0.219 0.000 0.887 154 S CB 0.364 63.420 63.200 -0.240 0.000 0.805 154 S HN 0.883 nan 8.310 nan 0.000 0.486 155 A N 0.154 122.839 122.820 -0.224 0.000 2.588 155 A HA 0.801 5.119 4.320 -0.004 0.000 0.309 155 A C -1.369 176.106 177.584 -0.183 0.000 1.173 155 A CA -0.565 51.361 52.037 -0.184 0.000 0.631 155 A CB 0.739 19.625 19.000 -0.190 0.000 1.364 155 A HN 0.371 nan 8.150 nan 0.000 0.526 165 Y N 1.149 121.467 120.300 0.030 0.000 2.328 165 Y HA 0.315 4.862 4.550 -0.004 0.000 0.337 165 Y C 0.242 176.113 175.900 -0.048 0.000 1.008 165 Y CA -0.380 57.707 58.100 -0.022 0.000 1.129 165 Y CB 1.420 39.930 38.460 0.083 0.000 1.185 165 Y HN 0.320 nan 8.280 nan 0.000 0.476 166 E N 3.692 123.817 120.200 -0.126 0.000 2.165 166 E HA 0.339 4.687 4.350 -0.004 0.000 0.266 166 E C -1.809 174.494 176.600 -0.495 0.000 0.889 166 E CA -0.708 55.572 56.400 -0.200 0.000 0.756 166 E CB 0.900 30.490 29.700 -0.183 0.000 1.131 166 E HN 0.611 nan 8.360 nan 0.000 0.411 167 Y N 1.467 121.447 120.300 -0.532 0.000 2.377 167 Y HA 0.323 4.871 4.550 -0.005 0.000 0.339 167 Y C 0.408 175.644 175.900 -1.107 0.000 1.011 167 Y CA -0.644 56.952 58.100 -0.840 0.000 1.093 167 Y CB 2.037 39.803 38.460 -1.158 0.000 1.201 167 Y HN 0.438 nan 8.280 nan 0.000 0.455 168 S N 1.669 117.035 115.700 -0.558 0.000 2.600 168 S HA 0.858 5.325 4.470 -0.004 0.000 0.300 168 S C -1.486 172.972 174.600 -0.235 0.000 1.087 168 S CA -0.797 57.181 58.200 -0.370 0.000 0.965 168 S CB 1.991 65.102 63.200 -0.148 0.000 1.089 168 S HN 0.580 nan 8.310 nan 0.000 0.496 169 V N 0.960 120.852 119.914 -0.036 0.000 2.808 169 V HA 0.534 4.652 4.120 -0.004 0.000 0.308 169 V C -1.488 174.635 176.094 0.047 0.000 1.099 169 V CA -0.597 61.755 62.300 0.087 0.000 0.920 169 V CB 1.997 33.984 31.823 0.272 0.000 1.014 169 V HN 1.078 nan 8.190 nan 0.000 0.425 170 E N 4.990 125.183 120.200 -0.012 0.000 2.175 170 E HA 0.553 4.901 4.350 -0.004 0.000 0.278 170 E C -1.171 175.311 176.600 -0.197 0.000 0.969 170 E CA -0.461 55.880 56.400 -0.098 0.000 0.796 170 E CB 1.713 31.372 29.700 -0.068 0.000 1.104 170 E HN 0.707 nan 8.360 nan 0.000 0.395 171 c N 2.027 120.346 118.600 -0.467 0.000 2.614 171 c HA 0.471 5.038 4.570 -0.004 0.000 0.320 171 c C -0.443 173.326 174.090 -0.535 0.000 1.200 171 c CA -0.636 55.337 56.329 -0.594 0.000 1.700 171 c CB 1.459 43.347 42.510 -1.036 0.000 2.275 171 c HN 0.758 nan 8.230 nan 0.000 0.492 172 Q N 1.333 120.985 119.800 -0.247 0.000 2.292 172 Q HA 0.290 4.628 4.340 -0.004 0.000 0.270 172 Q C -0.821 175.195 176.000 0.028 0.000 1.024 172 Q CA -0.161 55.591 55.803 -0.086 0.000 0.768 172 Q CB 1.437 30.146 28.738 -0.049 0.000 1.250 172 Q HN 0.839 nan 8.270 nan 0.000 0.447 173 E N 2.863 123.141 120.200 0.130 0.000 2.415 173 E HA -0.083 4.264 4.350 -0.004 0.000 0.263 173 E C -0.174 176.472 176.600 0.076 0.000 0.995 173 E CA 0.028 56.511 56.400 0.138 0.000 0.915 173 E CB 0.751 30.552 29.700 0.169 0.000 0.951 173 E HN 0.615 nan 8.360 nan 0.000 0.449 174 D N 2.118 122.554 120.400 0.059 0.000 2.097 174 D HA -0.072 4.565 4.640 -0.004 0.000 0.197 174 D C 0.157 176.479 176.300 0.035 0.000 0.984 174 D CA 1.142 55.165 54.000 0.038 0.000 0.826 174 D CB 0.177 40.995 40.800 0.031 0.000 0.973 174 D HN 0.155 nan 8.370 nan 0.000 0.460 175 S N 0.712 116.436 115.700 0.040 0.000 2.514 175 S HA 0.532 4.999 4.470 -0.004 0.000 0.179 175 S C 0.007 174.633 174.600 0.043 0.000 1.409 175 S CA -0.640 57.581 58.200 0.035 0.000 1.138 175 S CB 0.821 64.037 63.200 0.028 0.000 1.217 175 S HN 0.278 nan 8.310 nan 0.000 0.493 176 A N 0.800 123.650 122.820 0.049 0.000 2.498 176 A HA 0.279 4.597 4.320 -0.004 0.000 0.239 176 A C 0.471 178.085 177.584 0.050 0.000 1.068 176 A CA -0.230 51.843 52.037 0.061 0.000 0.766 176 A CB 0.025 19.061 19.000 0.061 0.000 1.003 176 A HN 0.728 nan 8.150 nan 0.000 0.497 177 C N 5.684 125.020 119.300 0.060 0.000 3.003 177 C HA 0.555 5.012 4.460 -0.004 0.000 0.241 177 C C -1.247 173.788 174.990 0.074 0.000 1.224 177 C CA -1.496 57.553 59.018 0.051 0.000 1.560 177 C CB -0.648 27.114 27.740 0.037 0.000 1.768 177 C HN 0.791 nan 8.230 nan 0.000 0.440 178 P HA -0.125 nan 4.420 nan 0.000 0.217 178 P C 1.293 178.703 177.300 0.182 0.000 1.151 178 P CA 1.862 65.044 63.100 0.136 0.000 0.849 178 P CB 0.218 31.970 31.700 0.086 0.000 0.787 179 A N -1.718 121.199 122.820 0.161 0.000 2.275 179 A HA 0.474 4.792 4.320 -0.004 0.000 0.212 179 A C 1.186 178.796 177.584 0.043 0.000 1.201 179 A CA 0.250 52.366 52.037 0.131 0.000 0.843 179 A CB -0.701 18.285 19.000 -0.023 0.000 0.873 179 A HN 0.240 nan 8.150 nan 0.000 0.492 180 A N 0.167 123.003 122.820 0.026 0.000 2.332 180 A HA 0.437 4.755 4.320 -0.004 0.000 0.258 180 A C 0.265 177.827 177.584 -0.035 0.000 1.087 180 A CA -0.317 51.718 52.037 -0.002 0.000 0.802 180 A CB 0.112 19.118 19.000 0.009 0.000 1.042 180 A HN 0.426 nan 8.150 nan 0.000 0.489 181 E N 1.214 121.379 120.200 -0.059 0.000 2.105 181 E HA 0.166 4.514 4.350 -0.004 0.000 0.285 181 E C -0.684 175.851 176.600 -0.107 0.000 1.055 181 E CA -0.140 56.197 56.400 -0.106 0.000 0.843 181 E CB 0.242 29.877 29.700 -0.109 0.000 1.067 181 E HN 0.627 nan 8.360 nan 0.000 0.398 182 E N 2.301 122.420 120.200 -0.136 0.000 2.376 182 E HA -0.005 4.343 4.350 -0.004 0.000 0.266 182 E C 0.457 176.930 176.600 -0.212 0.000 1.009 182 E CA 0.234 56.584 56.400 -0.083 0.000 0.902 182 E CB 0.969 30.701 29.700 0.054 0.000 0.972 182 E HN 0.597 nan 8.360 nan 0.000 0.439 183 S N 3.038 118.741 115.700 0.005 0.000 2.539 183 S HA 0.151 4.618 4.470 -0.004 0.000 0.226 183 S C 0.512 175.295 174.600 0.305 0.000 1.054 183 S CA -0.356 57.882 58.200 0.063 0.000 0.910 183 S CB 0.356 63.574 63.200 0.031 0.000 0.818 183 S HN 0.269 nan 8.310 nan 0.000 0.490 184 L N 3.751 125.146 121.223 0.288 0.000 2.307 184 L HA 0.552 4.890 4.340 -0.004 0.000 0.284 184 L C -2.641 174.308 176.870 0.131 0.000 1.023 184 L CA -2.459 52.495 54.840 0.190 0.000 0.810 184 L CB 1.656 43.754 42.059 0.065 0.000 1.231 184 L HN 0.018 nan 8.230 nan 0.000 0.423 185 P HA 0.149 nan 4.420 nan 0.000 0.274 185 P C -0.512 176.548 177.300 -0.400 0.000 1.231 185 P CA -0.424 62.349 63.100 -0.544 0.000 0.790 185 P CB 1.075 32.295 31.700 -0.799 0.000 0.951 186 I N 2.134 122.361 120.570 -0.571 0.000 2.556 186 I HA 0.083 4.251 4.170 -0.004 0.000 0.284 186 I C 1.053 176.724 176.117 -0.743 0.000 1.114 186 I CA 0.364 61.276 61.300 -0.647 0.000 1.418 186 I CB -0.109 37.325 38.000 -0.943 0.000 1.394 186 I HN 0.281 nan 8.210 nan 0.000 0.552 187 E N 5.843 125.799 120.200 -0.407 0.000 2.166 187 E HA 0.450 4.798 4.350 -0.004 0.000 0.275 187 E C -0.867 175.644 176.600 -0.147 0.000 0.941 187 E CA -0.671 55.564 56.400 -0.274 0.000 0.784 187 E CB 2.656 32.263 29.700 -0.155 0.000 1.115 187 E HN 0.210 nan 8.360 nan 0.000 0.399 188 V N 3.922 123.794 119.914 -0.071 0.000 2.448 188 V HA 0.393 4.511 4.120 -0.004 0.000 0.295 188 V C -0.480 175.640 176.094 0.042 0.000 1.025 188 V CA -0.724 61.621 62.300 0.074 0.000 0.859 188 V CB 1.287 33.248 31.823 0.231 0.000 0.988 188 V HN 0.595 nan 8.190 nan 0.000 0.431 189 M N 5.666 125.285 119.600 0.033 0.000 2.134 189 M HA 0.555 5.032 4.480 -0.004 0.000 0.310 189 M C -0.822 175.469 176.300 -0.015 0.000 0.966 189 M CA -0.182 55.119 55.300 0.002 0.000 0.922 189 M CB 1.905 34.500 32.600 -0.009 0.000 1.537 189 M HN 0.318 nan 8.290 nan 0.000 0.424 190 V N 2.493 122.369 119.914 -0.063 0.000 2.384 190 V HA 0.419 4.537 4.120 -0.004 0.000 0.287 190 V C -0.531 175.503 176.094 -0.100 0.000 1.020 190 V CA -0.908 61.303 62.300 -0.149 0.000 0.850 190 V CB 1.615 33.167 31.823 -0.451 0.000 0.987 190 V HN 0.667 nan 8.190 nan 0.000 0.436 191 D N 4.008 124.374 120.400 -0.058 0.000 2.277 191 D HA 0.561 5.198 4.640 -0.004 0.000 0.249 191 D C 0.018 176.258 176.300 -0.099 0.000 1.134 191 D CA 0.168 54.112 54.000 -0.094 0.000 0.863 191 D CB 2.095 42.938 40.800 0.073 0.000 1.143 191 D HN 0.713 nan 8.370 nan 0.000 0.458 192 A N 2.546 125.215 122.820 -0.253 0.000 2.291 192 A HA 0.516 4.833 4.320 -0.004 0.000 0.311 192 A C -0.604 176.794 177.584 -0.310 0.000 1.224 192 A CA -0.665 51.263 52.037 -0.182 0.000 0.821 192 A CB 0.887 19.925 19.000 0.063 0.000 1.172 192 A HN 0.320 nan 8.150 nan 0.000 0.494 193 V N 3.580 123.305 119.914 -0.315 0.000 2.378 193 V HA 0.318 4.435 4.120 -0.004 0.000 0.288 193 V C -0.672 175.300 176.094 -0.203 0.000 1.016 193 V CA -0.430 61.744 62.300 -0.210 0.000 0.840 193 V CB 1.162 32.914 31.823 -0.118 0.000 0.994 193 V HN 0.927 nan 8.190 nan 0.000 0.431 194 H N 4.765 123.678 119.070 -0.262 0.000 2.595 194 H HA 0.490 5.044 4.556 -0.004 0.000 0.313 194 H C 0.572 175.768 175.328 -0.221 0.000 1.023 194 H CA -0.543 55.360 56.048 -0.243 0.000 1.218 194 H CB 0.661 30.289 29.762 -0.223 0.000 1.403 194 H HN 0.729 nan 8.280 nan 0.000 0.477 195 K N 1.767 121.890 120.400 -0.463 0.000 3.138 195 K HA -0.260 4.057 4.320 -0.004 0.000 0.187 195 K C 0.316 176.783 176.600 -0.223 0.000 0.767 195 K CA 2.079 58.148 56.287 -0.363 0.000 0.521 195 K CB -1.010 31.205 32.500 -0.475 0.000 0.757 195 K HN 0.408 nan 8.250 nan 0.000 0.792 196 L N 0.801 121.896 121.223 -0.213 0.000 2.693 196 L HA 0.173 4.511 4.340 -0.004 0.000 0.235 196 L C 0.341 177.201 176.870 -0.016 0.000 1.127 196 L CA 0.599 55.406 54.840 -0.055 0.000 0.914 196 L CB -0.105 41.990 42.059 0.060 0.000 1.193 196 L HN 0.295 nan 8.230 nan 0.000 0.502 197 K N 0.553 120.780 120.400 -0.289 0.000 2.262 197 K HA 0.116 4.434 4.320 -0.004 0.000 0.282 197 K C -1.089 175.475 176.600 -0.060 0.000 1.066 197 K CA -0.395 55.691 56.287 -0.336 0.000 0.901 197 K CB 0.596 32.621 32.500 -0.791 0.000 1.089 197 K HN -0.072 nan 8.250 nan 0.000 0.476 198 Y N 3.312 123.590 120.300 -0.038 0.000 2.342 198 Y HA 0.303 4.850 4.550 -0.004 0.000 0.334 198 Y C -0.904 174.854 175.900 -0.237 0.000 1.067 198 Y CA -0.242 57.773 58.100 -0.143 0.000 1.128 198 Y CB 1.223 39.577 38.460 -0.177 0.000 1.200 198 Y HN 0.644 nan 8.280 nan 0.000 0.464 199 E N 3.617 123.161 120.200 -1.094 0.000 2.340 199 E HA 0.272 4.619 4.350 -0.004 0.000 0.273 199 E C -1.536 174.328 176.600 -1.228 0.000 0.891 199 E CA -1.323 54.477 56.400 -0.999 0.000 0.757 199 E CB 1.580 30.978 29.700 -0.503 0.000 1.231 199 E HN 0.552 nan 8.360 nan 0.000 0.439 200 N N 1.066 119.169 118.700 -0.996 0.000 2.430 200 N HA 0.381 5.119 4.740 -0.004 0.000 0.292 200 N C -1.662 173.328 175.510 -0.867 0.000 1.051 200 N CA -0.166 52.470 53.050 -0.689 0.000 0.917 200 N CB 0.644 38.904 38.487 -0.379 0.000 1.164 200 N HN 0.320 nan 8.380 nan 0.000 0.484 201 Y N -0.480 119.681 120.300 -0.232 0.000 2.477 201 Y HA 0.486 5.034 4.550 -0.004 0.000 0.347 201 Y C 0.472 176.315 175.900 -0.095 0.000 0.981 201 Y CA -0.686 57.316 58.100 -0.164 0.000 1.033 201 Y CB 2.357 40.678 38.460 -0.233 0.000 1.245 201 Y HN 0.248 nan 8.280 nan 0.000 0.455 202 T N 1.420 116.055 114.554 0.135 0.000 2.909 202 T HA 0.705 5.053 4.350 -0.004 0.000 0.299 202 T C -1.440 173.322 174.700 0.104 0.000 1.073 202 T CA -0.530 61.615 62.100 0.075 0.000 0.999 202 T CB 1.311 70.195 68.868 0.027 0.000 1.098 202 T HN 0.548 nan 8.240 nan 0.000 0.477 203 S N 1.675 117.420 115.700 0.075 0.000 2.546 203 S HA 0.701 5.169 4.470 -0.004 0.000 0.272 203 S C -1.451 173.161 174.600 0.020 0.000 1.140 203 S CA -0.509 57.755 58.200 0.107 0.000 0.920 203 S CB 1.640 64.957 63.200 0.196 0.000 1.083 203 S HN 0.682 nan 8.310 nan 0.000 0.476 204 S N 3.224 118.927 115.700 0.005 0.000 2.521 204 S HA 0.958 5.426 4.470 -0.004 0.000 0.295 204 S C -1.417 173.100 174.600 -0.139 0.000 1.098 204 S CA -0.568 57.507 58.200 -0.208 0.000 0.999 204 S CB 0.402 63.497 63.200 -0.174 0.000 1.034 204 S HN 0.783 nan 8.310 nan 0.000 0.483 205 F N 0.872 120.635 119.950 -0.310 0.000 2.799 205 F HA 0.612 5.136 4.527 -0.005 0.000 0.316 205 F C -2.050 173.489 175.800 -0.436 0.000 1.155 205 F CA -1.697 56.101 58.000 -0.336 0.000 0.916 205 F CB 0.396 39.274 39.000 -0.204 0.000 1.294 205 F HN 0.391 nan 8.300 nan 0.000 0.447 206 F N 2.773 122.840 119.950 0.195 0.000 2.394 206 F HA 0.433 4.957 4.527 -0.004 0.000 0.340 206 F C 1.626 177.575 175.800 0.248 0.000 1.105 206 F CA -0.922 57.157 58.000 0.133 0.000 1.124 206 F CB 1.040 40.083 39.000 0.072 0.000 1.145 206 F HN 0.409 nan 8.300 nan 0.000 0.505 207 I N 2.294 123.082 120.570 0.362 0.000 2.185 207 I HA -0.325 3.843 4.170 -0.004 0.000 0.246 207 I C 2.535 178.735 176.117 0.139 0.000 1.088 207 I CA 1.708 63.136 61.300 0.214 0.000 1.347 207 I CB -0.834 37.270 38.000 0.173 0.000 1.041 207 I HN 0.699 nan 8.210 nan 0.000 0.415 208 R N 0.907 121.517 120.500 0.183 0.000 2.170 208 R HA -0.192 4.146 4.340 -0.004 0.000 0.242 208 R C 1.254 177.632 176.300 0.130 0.000 1.145 208 R CA 1.868 58.021 56.100 0.089 0.000 0.984 208 R CB -0.559 29.600 30.300 -0.236 0.000 0.869 208 R HN 0.352 nan 8.270 nan 0.000 0.455 209 D N 1.046 121.579 120.400 0.222 0.000 2.348 209 D HA 0.039 4.677 4.640 -0.004 0.000 0.211 209 D C 1.645 178.002 176.300 0.095 0.000 0.998 209 D CA 0.831 54.988 54.000 0.262 0.000 0.873 209 D CB 0.296 41.276 40.800 0.300 0.000 0.925 209 D HN 0.577 nan 8.370 nan 0.000 0.524 210 I N -2.500 118.067 120.570 -0.004 0.000 3.976 210 I HA 0.188 4.355 4.170 -0.004 0.000 0.337 210 I C 0.268 176.339 176.117 -0.076 0.000 1.359 210 I CA -0.359 60.862 61.300 -0.132 0.000 1.098 210 I CB 0.407 38.153 38.000 -0.423 0.000 1.027 210 I HN -0.323 nan 8.210 nan 0.000 0.394 211 I N 3.260 123.809 120.570 -0.035 0.000 2.668 211 I HA 0.073 4.240 4.170 -0.004 0.000 0.285 211 I C 0.206 176.322 176.117 -0.000 0.000 1.168 211 I CA 0.702 61.978 61.300 -0.040 0.000 1.424 211 I CB 0.526 38.486 38.000 -0.066 0.000 1.377 211 I HN 0.381 nan 8.210 nan 0.000 0.560 212 K N 8.918 129.330 120.400 0.020 0.000 2.668 212 K HA 0.437 4.754 4.320 -0.004 0.000 0.246 212 K C -2.727 173.895 176.600 0.038 0.000 0.976 212 K CA -1.346 54.946 56.287 0.007 0.000 0.902 212 K CB 2.075 34.589 32.500 0.024 0.000 1.172 212 K HN 0.177 nan 8.250 nan 0.000 0.452 213 P HA 0.114 nan 4.420 nan 0.000 0.274 213 P C -0.690 176.615 177.300 0.008 0.000 1.256 213 P CA -0.313 62.807 63.100 0.035 0.000 0.795 213 P CB 0.568 32.095 31.700 -0.289 0.000 1.038 214 D N 0.634 121.069 120.400 0.058 0.000 2.368 214 D HA 0.149 4.786 4.640 -0.004 0.000 0.240 214 D C -1.980 174.318 176.300 -0.003 0.000 1.169 214 D CA -0.848 53.173 54.000 0.035 0.000 0.906 214 D CB -0.667 40.178 40.800 0.073 0.000 1.187 214 D HN 0.214 nan 8.370 nan 0.000 0.435 215 P HA 0.133 nan 4.420 nan 0.000 0.269 215 P C -2.486 174.824 177.300 0.016 0.000 1.215 215 P CA -0.902 62.189 63.100 -0.015 0.000 0.780 215 P CB -0.428 31.270 31.700 -0.004 0.000 0.898 216 P HA -0.006 nan 4.420 nan 0.000 0.265 216 P C -0.246 177.100 177.300 0.077 0.000 1.187 216 P CA 0.398 63.527 63.100 0.047 0.000 0.766 216 P CB 0.159 31.734 31.700 -0.208 0.000 0.820 217 K N 1.790 122.280 120.400 0.150 0.000 2.123 217 K HA 0.442 4.759 4.320 -0.004 0.000 0.248 217 K C 0.116 176.804 176.600 0.146 0.000 0.969 217 K CA -0.879 55.486 56.287 0.131 0.000 0.882 217 K CB 0.470 33.052 32.500 0.137 0.000 1.080 217 K HN 0.191 nan 8.250 nan 0.000 0.441 218 N N 0.210 118.974 118.700 0.107 0.000 2.725 218 N HA -0.181 4.556 4.740 -0.004 0.000 0.251 218 N C -1.295 174.287 175.510 0.120 0.000 1.031 218 N CA 0.378 53.487 53.050 0.098 0.000 0.720 218 N CB -0.916 37.626 38.487 0.092 0.000 0.930 218 N HN 0.638 nan 8.380 nan 0.000 0.543 219 L N 1.335 122.627 121.223 0.115 0.000 2.477 219 L HA 0.258 4.595 4.340 -0.004 0.000 0.272 219 L C 0.481 177.406 176.870 0.092 0.000 1.157 219 L CA 0.631 55.548 54.840 0.128 0.000 0.889 219 L CB 0.345 42.440 42.059 0.059 0.000 1.158 219 L HN 0.404 nan 8.230 nan 0.000 0.473 220 Q N 4.856 124.721 119.800 0.108 0.000 2.377 220 Q HA 0.591 4.928 4.340 -0.004 0.000 0.279 220 Q C -1.909 174.130 176.000 0.065 0.000 1.049 220 Q CA -0.990 54.853 55.803 0.068 0.000 0.825 220 Q CB 1.577 30.346 28.738 0.051 0.000 1.401 220 Q HN 0.600 nan 8.270 nan 0.000 0.404 221 L N 1.583 122.830 121.223 0.040 0.000 2.331 221 L HA 0.649 4.987 4.340 -0.004 0.000 0.275 221 L C -0.538 176.344 176.870 0.020 0.000 1.022 221 L CA -0.842 54.017 54.840 0.031 0.000 0.812 221 L CB 1.776 43.846 42.059 0.019 0.000 1.257 221 L HN 0.751 nan 8.230 nan 0.000 0.435 222 K N 4.188 124.597 120.400 0.016 0.000 2.705 222 K HA 0.374 4.691 4.320 -0.004 0.000 0.238 222 K C -2.645 173.959 176.600 0.005 0.000 0.996 222 K CA -1.336 54.956 56.287 0.008 0.000 1.007 222 K CB 1.651 34.154 32.500 0.004 0.000 1.206 222 K HN 0.180 nan 8.250 nan 0.000 0.488 223 P HA 0.011 nan 4.420 nan 0.000 0.271 223 P C -0.379 176.920 177.300 -0.000 0.000 1.216 223 P CA -0.523 62.577 63.100 0.001 0.000 0.776 223 P CB 0.775 32.474 31.700 -0.001 0.000 0.881 224 L N 2.510 123.733 121.223 -0.001 0.000 2.417 224 L HA 0.188 4.526 4.340 -0.004 0.000 0.268 224 L C 1.018 177.886 176.870 -0.002 0.000 1.158 224 L CA -0.344 54.496 54.840 -0.001 0.000 0.819 224 L CB 0.387 42.446 42.059 -0.001 0.000 1.112 224 L HN 0.454 nan 8.230 nan 0.000 0.458 225 K N 3.394 123.793 120.400 -0.002 0.000 2.402 225 K HA -0.021 4.297 4.320 -0.004 0.000 0.285 225 K C 0.602 177.200 176.600 -0.002 0.000 1.054 225 K CA 0.695 56.981 56.287 -0.002 0.000 1.001 225 K CB -0.410 32.089 32.500 -0.002 0.000 0.946 225 K HN 0.550 nan 8.250 nan 0.000 0.473 226 N N 2.375 121.073 118.700 -0.003 0.000 2.705 226 N HA -0.265 4.473 4.740 -0.004 0.000 0.255 226 N C -1.382 174.126 175.510 -0.003 0.000 1.008 226 N CA 0.865 53.913 53.050 -0.003 0.000 0.742 226 N CB -0.435 38.050 38.487 -0.003 0.000 0.906 226 N HN 0.559 nan 8.380 nan 0.000 0.541 227 S N -1.252 114.446 115.700 -0.004 0.000 2.685 227 S HA 0.609 5.076 4.470 -0.004 0.000 0.282 227 S C 0.439 175.036 174.600 -0.005 0.000 1.159 227 S CA -0.708 57.489 58.200 -0.004 0.000 0.833 227 S CB 1.557 64.755 63.200 -0.002 0.000 1.151 227 S HN 0.294 nan 8.310 nan 0.000 0.485 228 R N 0.587 121.083 120.500 -0.006 0.000 2.300 228 R HA 0.339 4.676 4.340 -0.004 0.000 0.199 228 R C 0.301 176.597 176.300 -0.007 0.000 0.920 228 R CA 0.182 56.278 56.100 -0.007 0.000 1.046 228 R CB -0.090 30.204 30.300 -0.010 0.000 0.984 228 R HN 0.496 nan 8.270 nan 0.000 0.493 229 Q N 0.294 120.092 119.800 -0.004 0.000 2.327 229 Q HA 0.316 4.653 4.340 -0.004 0.000 0.254 229 Q C -1.002 174.998 176.000 0.001 0.000 0.952 229 Q CA -0.084 55.718 55.803 -0.001 0.000 0.884 229 Q CB 1.949 30.688 28.738 0.001 0.000 1.224 229 Q HN -0.055 nan 8.270 nan 0.000 0.422 230 V N 2.684 122.600 119.914 0.004 0.000 2.604 230 V HA 0.222 4.340 4.120 -0.004 0.000 0.305 230 V C -0.976 175.128 176.094 0.018 0.000 1.043 230 V CA -0.599 61.706 62.300 0.009 0.000 0.888 230 V CB 1.930 33.757 31.823 0.007 0.000 0.995 230 V HN 0.809 nan 8.190 nan 0.000 0.429 231 E N 5.038 125.248 120.200 0.016 0.000 2.105 231 E HA 0.343 4.690 4.350 -0.004 0.000 0.285 231 E C -0.995 175.629 176.600 0.040 0.000 1.055 231 E CA -0.429 55.983 56.400 0.020 0.000 0.843 231 E CB 1.313 31.014 29.700 0.001 0.000 1.067 231 E HN 0.598 nan 8.360 nan 0.000 0.398 232 V N 4.159 124.123 119.914 0.083 0.000 2.530 232 V HA 0.215 4.332 4.120 -0.004 0.000 0.282 232 V C 0.416 176.605 176.094 0.158 0.000 1.048 232 V CA -0.291 62.111 62.300 0.170 0.000 0.997 232 V CB 0.869 32.858 31.823 0.278 0.000 0.987 232 V HN 0.699 nan 8.190 nan 0.000 0.477 233 S N 4.424 120.219 115.700 0.159 0.000 2.599 233 S HA 0.938 5.405 4.470 -0.004 0.000 0.287 233 S C -1.235 173.483 174.600 0.197 0.000 1.105 233 S CA -0.718 57.468 58.200 -0.022 0.000 0.899 233 S CB 2.458 65.603 63.200 -0.091 0.000 1.100 233 S HN 1.176 nan 8.310 nan 0.000 0.482 234 W N 0.023 121.262 121.300 -0.101 0.000 2.881 234 W HA 0.813 5.471 4.660 -0.004 0.000 0.380 234 W C -1.750 174.723 176.519 -0.075 0.000 1.170 234 W CA -0.805 56.479 57.345 -0.102 0.000 1.171 234 W CB 0.164 29.525 29.460 -0.165 0.000 1.464 234 W HN 0.739 nan 8.180 nan 0.000 0.574 235 E N 0.001 120.354 120.200 0.255 0.000 2.392 235 E HA 0.336 4.683 4.350 -0.004 0.000 0.269 235 E C -1.558 175.283 176.600 0.401 0.000 0.924 235 E CA -1.309 55.229 56.400 0.229 0.000 0.784 235 E CB 2.089 31.895 29.700 0.176 0.000 1.292 235 E HN 0.308 nan 8.360 nan 0.000 0.447 236 Y N 1.863 122.248 120.300 0.141 0.000 2.497 236 Y HA 0.076 4.627 4.550 0.002 0.000 0.334 236 Y C -1.760 174.241 175.900 0.169 0.000 1.199 236 Y CA -1.926 56.245 58.100 0.118 0.000 1.425 236 Y CB -0.260 38.067 38.460 -0.221 0.000 1.291 236 Y HN 0.248 nan 8.280 nan 0.000 0.562 237 P HA -0.032 nan 4.420 nan 0.000 0.269 237 P C -0.008 177.487 177.300 0.326 0.000 1.215 237 P CA 0.011 63.259 63.100 0.247 0.000 0.780 237 P CB 1.018 32.826 31.700 0.181 0.000 0.898 238 D N 0.579 121.129 120.400 0.250 0.000 2.269 238 D HA -0.091 4.547 4.640 -0.004 0.000 0.208 238 D C 1.615 178.051 176.300 0.227 0.000 0.963 238 D CA 1.623 55.766 54.000 0.239 0.000 0.864 238 D CB -0.418 40.478 40.800 0.160 0.000 0.936 238 D HN 0.508 nan 8.370 nan 0.000 0.505 239 T N -2.739 111.942 114.554 0.213 0.000 3.085 239 T HA -0.116 4.231 4.350 -0.004 0.000 0.263 239 T C 0.909 175.734 174.700 0.208 0.000 1.127 239 T CA -0.253 61.949 62.100 0.170 0.000 1.103 239 T CB -0.192 68.757 68.868 0.136 0.000 0.921 239 T HN 0.200 nan 8.240 nan 0.000 0.510 240 W N 2.874 124.252 121.300 0.130 0.000 2.158 240 W HA 0.349 5.006 4.660 -0.005 0.000 0.339 240 W C -0.556 176.079 176.519 0.193 0.000 1.294 240 W CA -0.696 56.739 57.345 0.151 0.000 1.231 240 W CB 0.607 30.187 29.460 0.199 0.000 1.143 240 W HN 0.073 nan 8.180 nan 0.000 0.571 241 S N 2.754 117.854 115.700 -1.000 0.000 2.552 241 S HA 0.053 4.521 4.470 -0.004 0.000 0.289 241 S C 0.310 174.847 174.600 -0.105 0.000 1.304 241 S CA 0.165 57.914 58.200 -0.751 0.000 1.063 241 S CB 0.677 62.992 63.200 -1.475 0.000 0.848 241 S HN 0.442 nan 8.310 nan 0.000 0.499 242 T N 0.784 115.347 114.554 0.015 0.000 2.932 242 T HA 0.672 5.019 4.350 -0.004 0.000 0.289 242 T C -2.987 171.856 174.700 0.239 0.000 1.039 242 T CA -2.157 60.020 62.100 0.128 0.000 1.024 242 T CB 1.130 69.963 68.868 -0.059 0.000 1.090 242 T HN 0.317 nan 8.240 nan 0.000 0.496 243 P HA 0.278 nan 4.420 nan 0.000 0.275 243 P C 0.354 177.875 177.300 0.369 0.000 1.227 243 P CA -0.309 62.880 63.100 0.148 0.000 0.781 243 P CB 0.535 32.292 31.700 0.095 0.000 0.906 244 H N 0.402 119.653 119.070 0.302 0.000 2.421 244 H HA -0.134 4.427 4.556 0.008 0.000 0.298 244 H C 2.116 177.614 175.328 0.284 0.000 1.087 244 H CA 1.354 57.605 56.048 0.338 0.000 1.330 244 H CB -0.063 29.662 29.762 -0.062 0.000 1.388 244 H HN 0.504 nan 8.280 nan 0.000 0.526 245 S N 0.062 115.935 115.700 0.289 0.000 2.440 245 S HA -0.266 4.202 4.470 -0.004 0.000 0.240 245 S C 1.826 176.567 174.600 0.234 0.000 1.014 245 S CA 1.485 59.815 58.200 0.217 0.000 0.980 245 S CB -0.368 62.917 63.200 0.142 0.000 0.775 245 S HN 0.542 nan 8.310 nan 0.000 0.499 246 Y N 0.777 121.147 120.300 0.116 0.000 2.351 246 Y HA 0.418 4.967 4.550 -0.001 0.000 0.291 246 Y C 0.257 176.139 175.900 -0.030 0.000 1.153 246 Y CA -0.345 57.712 58.100 -0.072 0.000 1.193 246 Y CB 0.211 38.493 38.460 -0.297 0.000 1.187 246 Y HN 0.187 nan 8.280 nan 0.000 0.524 247 F N 2.198 122.474 119.950 0.544 0.000 2.626 247 F HA 0.257 4.777 4.527 -0.011 0.000 0.353 247 F C 0.589 176.859 175.800 0.785 0.000 1.230 247 F CA -0.396 57.959 58.000 0.592 0.000 1.298 247 F CB -0.458 38.831 39.000 0.483 0.000 1.670 247 F HN -0.154 nan 8.300 nan 0.000 0.633 248 S N 2.242 118.309 115.700 0.611 0.000 2.568 248 S HA 0.393 4.860 4.470 -0.004 0.000 0.282 248 S C 0.166 174.826 174.600 0.099 0.000 1.338 248 S CA -0.370 58.067 58.200 0.396 0.000 1.045 248 S CB 0.842 64.114 63.200 0.120 0.000 0.873 248 S HN 0.351 nan 8.310 nan 0.000 0.516 249 L N 1.125 122.249 121.223 -0.165 0.000 2.303 249 L HA 0.662 4.999 4.340 -0.004 0.000 0.266 249 L C 0.333 176.738 176.870 -0.774 0.000 1.011 249 L CA -0.558 53.815 54.840 -0.779 0.000 0.818 249 L CB 2.282 43.446 42.059 -1.491 0.000 1.326 249 L HN 0.552 nan 8.230 nan 0.000 0.435 250 T N 0.086 114.058 114.554 -0.969 0.000 2.906 250 T HA 0.724 5.071 4.350 -0.004 0.000 0.295 250 T C -1.308 172.933 174.700 -0.765 0.000 1.075 250 T CA -0.293 61.419 62.100 -0.646 0.000 1.005 250 T CB 0.993 69.684 68.868 -0.296 0.000 1.136 250 T HN 0.224 nan 8.240 nan 0.000 0.498 251 F N 0.967 121.068 119.950 0.252 0.000 2.577 251 F HA 0.689 5.212 4.527 -0.007 0.000 0.318 251 F C 0.060 176.026 175.800 0.277 0.000 1.065 251 F CA -0.953 57.215 58.000 0.279 0.000 0.929 251 F CB 1.562 40.718 39.000 0.261 0.000 1.237 251 F HN 0.548 nan 8.300 nan 0.000 0.468 252 C N 2.955 122.372 119.300 0.196 0.000 2.322 252 C HA 0.833 5.290 4.460 -0.004 0.000 0.324 252 C C -0.910 173.991 174.990 -0.149 0.000 1.249 252 C CA -0.517 58.387 59.018 -0.189 0.000 1.453 252 C CB -0.119 27.251 27.740 -0.618 0.000 2.145 252 C HN 0.591 nan 8.230 nan 0.000 0.466 253 V N 6.827 126.637 119.914 -0.174 0.000 2.370 253 V HA 0.458 4.575 4.120 -0.004 0.000 0.279 253 V C -0.042 175.960 176.094 -0.152 0.000 1.029 253 V CA -0.132 62.082 62.300 -0.143 0.000 0.870 253 V CB 1.315 33.088 31.823 -0.083 0.000 0.984 253 V HN 0.887 nan 8.190 nan 0.000 0.451 254 Q N 3.110 122.822 119.800 -0.146 0.000 2.353 254 Q HA 0.686 5.023 4.340 -0.004 0.000 0.268 254 Q C -1.595 174.265 176.000 -0.233 0.000 1.045 254 Q CA -0.539 55.120 55.803 -0.240 0.000 0.811 254 Q CB 2.406 30.886 28.738 -0.430 0.000 1.305 254 Q HN 0.610 nan 8.270 nan 0.000 0.447 255 V N 4.693 124.494 119.914 -0.188 0.000 2.378 255 V HA 0.393 4.511 4.120 -0.004 0.000 0.288 255 V C -0.652 175.343 176.094 -0.165 0.000 1.016 255 V CA -0.516 61.690 62.300 -0.157 0.000 0.840 255 V CB 1.246 33.007 31.823 -0.103 0.000 0.994 255 V HN 0.798 nan 8.190 nan 0.000 0.431 256 Q N 3.618 123.310 119.800 -0.180 0.000 2.379 256 Q HA 0.774 5.112 4.340 -0.004 0.000 0.278 256 Q C -0.174 175.745 176.000 -0.135 0.000 1.068 256 Q CA -0.797 54.907 55.803 -0.165 0.000 0.816 256 Q CB 2.429 31.039 28.738 -0.212 0.000 1.387 256 Q HN 0.654 nan 8.270 nan 0.000 0.413 257 G N 0.217 108.952 108.800 -0.109 0.000 2.588 257 G HA2 0.425 4.382 3.960 -0.004 0.000 0.281 257 G HA3 0.425 4.382 3.960 -0.004 0.000 0.281 257 G C 0.558 175.403 174.900 -0.092 0.000 1.236 257 G CA 0.064 45.111 45.100 -0.089 0.000 0.969 257 G HN 0.796 nan 8.290 nan 0.000 0.504 258 K N -0.814 119.541 120.400 -0.075 0.000 2.186 258 K HA 0.512 4.829 4.320 -0.004 0.000 0.202 258 K C 1.858 178.421 176.600 -0.063 0.000 1.052 258 K CA 1.602 57.846 56.287 -0.071 0.000 0.965 258 K CB -1.051 31.413 32.500 -0.060 0.000 0.746 258 K HN 1.147 nan 8.250 nan 0.000 0.457 259 S N 0.402 116.068 115.700 -0.056 0.000 2.633 259 S HA 0.485 4.953 4.470 -0.004 0.000 0.257 259 S C 1.804 176.374 174.600 -0.050 0.000 1.265 259 S CA 0.575 58.747 58.200 -0.047 0.000 0.980 259 S CB 0.258 63.434 63.200 -0.040 0.000 1.017 259 S HN 0.696 nan 8.310 nan 0.000 0.577 260 K N 0.040 120.415 120.400 -0.042 0.000 2.063 260 K HA 0.184 4.502 4.320 -0.004 0.000 0.204 260 K C 1.967 178.544 176.600 -0.038 0.000 1.039 260 K CA 1.271 57.534 56.287 -0.040 0.000 0.957 260 K CB -0.569 31.912 32.500 -0.032 0.000 0.764 260 K HN 0.561 nan 8.250 nan 0.000 0.447 261 R N 1.383 121.863 120.500 -0.033 0.000 2.319 261 R HA 0.193 4.531 4.340 -0.004 0.000 0.204 261 R C 0.945 177.225 176.300 -0.033 0.000 0.954 261 R CA 0.662 56.744 56.100 -0.030 0.000 1.066 261 R CB -0.530 29.755 30.300 -0.024 0.000 0.991 261 R HN 0.697 nan 8.270 nan 0.000 0.486 262 E N 0.543 120.719 120.200 -0.040 0.000 2.349 262 E HA 0.491 4.839 4.350 -0.004 0.000 0.262 262 E C 0.063 176.635 176.600 -0.047 0.000 1.088 262 E CA -0.074 56.301 56.400 -0.043 0.000 0.899 262 E CB -0.022 29.649 29.700 -0.048 0.000 1.044 262 E HN 0.388 nan 8.360 nan 0.000 0.420 263 K N 0.809 121.182 120.400 -0.045 0.000 2.380 263 K HA 0.425 4.742 4.320 -0.004 0.000 0.267 263 K C 0.218 176.782 176.600 -0.060 0.000 0.990 263 K CA 0.758 57.018 56.287 -0.046 0.000 0.946 263 K CB 0.166 32.642 32.500 -0.039 0.000 0.937 263 K HN 0.697 nan 8.250 nan 0.000 0.491 264 K N 0.700 121.064 120.400 -0.060 0.000 2.469 264 K HA 0.488 4.806 4.320 -0.004 0.000 0.254 264 K C -1.813 174.744 176.600 -0.071 0.000 0.939 264 K CA -0.689 55.551 56.287 -0.078 0.000 0.812 264 K CB 1.847 34.300 32.500 -0.080 0.000 1.301 264 K HN 0.756 nan 8.250 nan 0.000 0.433 265 D N 1.868 122.214 120.400 -0.092 0.000 2.936 265 D HA 0.301 4.939 4.640 -0.004 0.000 0.238 265 D C -1.483 174.744 176.300 -0.121 0.000 1.248 265 D CA -0.411 53.539 54.000 -0.084 0.000 0.903 265 D CB 1.760 42.516 40.800 -0.073 0.000 1.544 265 D HN 0.414 nan 8.370 nan 0.000 0.543 266 R N 2.079 122.501 120.500 -0.129 0.000 2.510 266 R HA 0.646 4.983 4.340 -0.004 0.000 0.287 266 R C -2.132 173.984 176.300 -0.306 0.000 1.084 266 R CA -0.593 55.371 56.100 -0.227 0.000 0.934 266 R CB 1.401 31.577 30.300 -0.206 0.000 1.201 266 R HN 0.227 nan 8.270 nan 0.000 0.431 267 V N 5.362 125.034 119.914 -0.403 0.000 2.735 267 V HA 0.589 4.707 4.120 -0.004 0.000 0.310 267 V C -1.118 174.696 176.094 -0.467 0.000 1.061 267 V CA -0.609 61.517 62.300 -0.290 0.000 0.913 267 V CB 2.034 33.814 31.823 -0.072 0.000 1.005 267 V HN 0.591 nan 8.190 nan 0.000 0.428 268 F N 2.226 122.240 119.950 0.106 0.000 2.469 268 F HA 0.775 5.299 4.527 -0.005 0.000 0.332 268 F C 0.368 176.276 175.800 0.180 0.000 1.103 268 F CA -0.440 57.650 58.000 0.150 0.000 0.979 268 F CB 2.173 41.254 39.000 0.134 0.000 1.137 268 F HN 0.425 nan 8.300 nan 0.000 0.463 269 T N 0.920 115.721 114.554 0.412 0.000 3.047 269 T HA 0.219 4.566 4.350 -0.004 0.000 0.340 269 T C -0.451 174.500 174.700 0.417 0.000 1.421 269 T CA -0.654 61.658 62.100 0.353 0.000 1.090 269 T CB 1.211 70.274 68.868 0.326 0.000 1.292 269 T HN 0.565 nan 8.240 nan 0.000 0.480 270 D N 2.124 122.707 120.400 0.304 0.000 2.350 270 D HA 0.178 4.816 4.640 -0.004 0.000 0.213 270 D C 0.560 177.080 176.300 0.366 0.000 1.031 270 D CA 0.451 54.627 54.000 0.294 0.000 0.861 270 D CB 0.503 41.398 40.800 0.158 0.000 0.926 270 D HN 0.467 nan 8.370 nan 0.000 0.520 271 K N 0.053 120.615 120.400 0.270 0.000 2.120 271 K HA 0.207 4.524 4.320 -0.004 0.000 0.245 271 K C 0.920 177.459 176.600 -0.101 0.000 1.024 271 K CA -0.035 56.307 56.287 0.093 0.000 0.906 271 K CB 0.700 33.198 32.500 -0.002 0.000 1.051 271 K HN -0.096 nan 8.250 nan 0.000 0.491 272 T N -1.953 112.319 114.554 -0.471 0.000 3.264 272 T HA 0.153 4.501 4.350 -0.004 0.000 0.257 272 T C -0.135 173.563 174.700 -1.670 0.000 0.976 272 T CA -0.651 60.618 62.100 -1.384 0.000 0.908 272 T CB -0.606 67.722 68.868 -0.900 0.000 1.082 272 T HN 0.491 nan 8.240 nan 0.000 0.567 273 S N -0.586 114.442 115.700 -1.120 0.000 2.596 273 S HA 0.894 5.362 4.470 -0.004 0.000 0.270 273 S C -1.264 173.195 174.600 -0.235 0.000 1.155 273 S CA -0.829 56.957 58.200 -0.691 0.000 0.827 273 S CB 1.717 64.706 63.200 -0.352 0.000 1.130 273 S HN 1.037 nan 8.310 nan 0.000 0.467 274 A N 0.676 123.495 122.820 -0.002 0.000 2.605 274 A HA 0.771 5.089 4.320 -0.004 0.000 0.294 274 A C -0.834 176.796 177.584 0.076 0.000 1.062 274 A CA -0.785 51.317 52.037 0.107 0.000 0.682 274 A CB 1.312 20.459 19.000 0.245 0.000 1.278 274 A HN 0.903 nan 8.150 nan 0.000 0.410 275 T N 1.807 116.392 114.554 0.052 0.000 2.758 275 T HA 0.592 4.940 4.350 -0.004 0.000 0.285 275 T C 0.139 174.858 174.700 0.031 0.000 0.981 275 T CA -0.156 61.965 62.100 0.035 0.000 0.965 275 T CB 0.686 69.566 68.868 0.019 0.000 0.927 275 T HN 1.644 nan 8.240 nan 0.000 0.448 276 V N 1.089 121.018 119.914 0.025 0.000 3.046 276 V HA 0.738 4.855 4.120 -0.004 0.000 0.316 276 V C -0.503 175.590 176.094 -0.001 0.000 1.104 276 V CA -1.443 60.862 62.300 0.008 0.000 1.006 276 V CB 1.505 33.328 31.823 -0.001 0.000 1.058 276 V HN 0.788 nan 8.190 nan 0.000 0.440 277 I N 1.790 122.353 120.570 -0.011 0.000 2.304 277 I HA 0.379 4.547 4.170 -0.004 0.000 0.291 277 I C 0.258 176.362 176.117 -0.022 0.000 1.018 277 I CA 0.082 61.373 61.300 -0.014 0.000 1.260 277 I CB 0.936 38.927 38.000 -0.014 0.000 1.390 277 I HN 0.647 nan 8.210 nan 0.000 0.475 278 c N 6.133 124.721 118.600 -0.020 0.000 2.422 278 c HA 0.709 5.277 4.570 -0.004 0.000 0.364 278 c C 0.341 174.415 174.090 -0.027 0.000 1.251 278 c CA -0.345 55.969 56.329 -0.026 0.000 2.441 278 c CB 0.475 42.972 42.510 -0.022 0.000 2.393 278 c HN 0.885 nan 8.230 nan 0.000 0.606 279 R N 1.180 121.660 120.500 -0.032 0.000 2.629 279 R HA 0.386 4.723 4.340 -0.004 0.000 0.266 279 R C -1.528 174.752 176.300 -0.034 0.000 1.051 279 R CA -0.889 55.193 56.100 -0.031 0.000 0.895 279 R CB 0.642 30.922 30.300 -0.033 0.000 1.246 279 R HN 0.473 nan 8.270 nan 0.000 0.459 280 K N 1.802 122.184 120.400 -0.030 0.000 2.550 280 K HA -0.094 4.224 4.320 -0.004 0.000 0.280 280 K C -0.185 176.393 176.600 -0.037 0.000 0.987 280 K CA 1.109 57.378 56.287 -0.030 0.000 1.048 280 K CB -0.027 32.458 32.500 -0.026 0.000 0.879 280 K HN 0.867 nan 8.250 nan 0.000 0.491 281 N N -1.125 117.552 118.700 -0.039 0.000 2.741 281 N HA -0.251 4.486 4.740 -0.004 0.000 0.250 281 N C -0.834 174.642 175.510 -0.058 0.000 1.115 281 N CA 0.610 53.632 53.050 -0.046 0.000 0.724 281 N CB -0.681 37.780 38.487 -0.043 0.000 1.090 281 N HN 0.674 nan 8.380 nan 0.000 0.558 282 A N 0.341 123.125 122.820 -0.060 0.000 2.325 282 A HA 0.773 5.090 4.320 -0.004 0.000 0.333 282 A C 0.375 177.910 177.584 -0.082 0.000 1.155 282 A CA -0.109 51.882 52.037 -0.076 0.000 0.814 282 A CB 1.136 20.093 19.000 -0.072 0.000 1.206 282 A HN 0.331 nan 8.150 nan 0.000 0.482 283 S N 1.243 116.878 115.700 -0.108 0.000 2.568 283 S HA 0.739 5.207 4.470 -0.004 0.000 0.302 283 S C -0.509 174.009 174.600 -0.137 0.000 1.082 283 S CA -0.693 57.438 58.200 -0.114 0.000 1.009 283 S CB 1.095 64.217 63.200 -0.129 0.000 1.069 283 S HN 0.474 nan 8.310 nan 0.000 0.500 284 I N 2.671 123.172 120.570 -0.114 0.000 2.307 284 I HA 0.351 4.519 4.170 -0.004 0.000 0.289 284 I C 0.002 176.033 176.117 -0.143 0.000 1.021 284 I CA -0.359 60.868 61.300 -0.121 0.000 1.224 284 I CB 0.375 38.334 38.000 -0.068 0.000 1.376 284 I HN 0.635 nan 8.210 nan 0.000 0.470 285 S N 5.529 121.102 115.700 -0.211 0.000 2.525 285 S HA 0.727 5.195 4.470 -0.004 0.000 0.290 285 S C -0.056 174.542 174.600 -0.003 0.000 1.152 285 S CA -0.636 57.467 58.200 -0.162 0.000 1.072 285 S CB 2.422 65.287 63.200 -0.559 0.000 1.027 285 S HN 0.355 nan 8.310 nan 0.000 0.500 286 V N 3.875 123.822 119.914 0.054 0.000 2.525 286 V HA 0.574 4.691 4.120 -0.004 0.000 0.299 286 V C -0.067 175.967 176.094 -0.100 0.000 1.034 286 V CA -0.896 61.290 62.300 -0.191 0.000 0.863 286 V CB 1.527 32.869 31.823 -0.802 0.000 0.999 286 V HN 0.975 nan 8.190 nan 0.000 0.423 287 R N 3.686 124.059 120.500 -0.212 0.000 2.919 287 R HA 0.996 5.334 4.340 -0.004 0.000 0.260 287 R C -0.756 175.584 176.300 0.066 0.000 1.067 287 R CA -0.807 55.131 56.100 -0.270 0.000 1.003 287 R CB 2.316 32.148 30.300 -0.781 0.000 1.192 287 R HN 0.696 nan 8.270 nan 0.000 0.488 288 A N 0.579 123.446 122.820 0.078 0.000 2.413 288 A HA 0.537 4.854 4.320 -0.004 0.000 0.307 288 A C -1.358 176.026 177.584 -0.333 0.000 1.087 288 A CA -0.733 51.219 52.037 -0.142 0.000 0.750 288 A CB 2.151 20.960 19.000 -0.318 0.000 1.296 288 A HN 0.748 nan 8.150 nan 0.000 0.423 289 Q N 1.200 120.529 119.800 -0.784 0.000 2.353 289 Q HA 0.208 4.546 4.340 -0.004 0.000 0.275 289 Q C -1.402 174.114 176.000 -0.807 0.000 1.029 289 Q CA -0.692 54.539 55.803 -0.953 0.000 0.848 289 Q CB 1.813 29.491 28.738 -1.767 0.000 1.390 289 Q HN 0.899 nan 8.270 nan 0.000 0.401 290 D N 2.198 122.261 120.400 -0.560 0.000 2.730 290 D HA -0.138 4.499 4.640 -0.004 0.000 0.225 290 D C 0.758 176.849 176.300 -0.348 0.000 1.107 290 D CA 0.708 54.547 54.000 -0.268 0.000 0.837 290 D CB 0.882 41.772 40.800 0.149 0.000 1.171 290 D HN 0.627 nan 8.370 nan 0.000 0.498 291 R N 2.883 123.134 120.500 -0.414 0.000 2.081 291 R HA -0.182 4.156 4.340 -0.004 0.000 0.235 291 R C 1.299 177.275 176.300 -0.540 0.000 1.131 291 R CA 1.586 57.307 56.100 -0.631 0.000 0.960 291 R CB -0.073 29.639 30.300 -0.980 0.000 0.856 291 R HN 0.630 nan 8.270 nan 0.000 0.436 292 Y N -2.842 117.473 120.300 0.025 0.000 2.449 292 Y HA 0.191 4.737 4.550 -0.007 0.000 0.254 292 Y C -0.387 175.579 175.900 0.110 0.000 1.140 292 Y CA -0.534 57.590 58.100 0.040 0.000 1.272 292 Y CB 0.585 39.062 38.460 0.027 0.000 1.114 292 Y HN -0.019 nan 8.280 nan 0.000 0.525 293 Y N -0.616 119.714 120.300 0.050 0.000 2.433 293 Y HA 0.373 4.921 4.550 -0.004 0.000 0.337 293 Y C -0.107 175.759 175.900 -0.057 0.000 1.026 293 Y CA -1.310 56.811 58.100 0.035 0.000 1.037 293 Y CB 1.927 40.453 38.460 0.111 0.000 1.245 293 Y HN -0.305 nan 8.280 nan 0.000 0.443 294 S N 4.135 119.553 115.700 -0.470 0.000 3.983 294 S HA 0.208 4.675 4.470 -0.004 0.000 0.194 294 S C -0.127 174.317 174.600 -0.259 0.000 1.464 294 S CA -0.099 57.891 58.200 -0.350 0.000 1.021 294 S CB -1.112 61.896 63.200 -0.320 0.000 1.424 294 S HN 0.672 nan 8.310 nan 0.000 0.473 295 S N 1.707 117.350 115.700 -0.094 0.000 2.546 295 S HA 0.457 4.925 4.470 -0.004 0.000 0.265 295 S C 0.429 174.932 174.600 -0.163 0.000 1.190 295 S CA -0.749 57.445 58.200 -0.011 0.000 1.014 295 S CB 0.045 63.328 63.200 0.138 0.000 1.087 295 S HN 0.393 nan 8.310 nan 0.000 0.525 296 S N 0.558 116.194 115.700 -0.107 0.000 2.565 296 S HA 0.263 4.730 4.470 -0.004 0.000 0.274 296 S C -0.651 173.843 174.600 -0.177 0.000 1.309 296 S CA -0.516 57.629 58.200 -0.093 0.000 1.043 296 S CB -0.143 63.049 63.200 -0.014 0.000 0.939 296 S HN 0.489 nan 8.310 nan 0.000 0.504 297 W N 2.746 123.958 121.300 -0.147 0.000 2.181 297 W HA 0.209 4.867 4.660 -0.004 0.000 0.335 297 W C 1.242 177.615 176.519 -0.243 0.000 1.310 297 W CA -0.340 56.865 57.345 -0.234 0.000 1.226 297 W CB 0.246 29.529 29.460 -0.294 0.000 1.155 297 W HN 0.719 nan 8.180 nan 0.000 0.565 298 S N 1.879 117.564 115.700 -0.024 0.000 2.587 298 S HA 0.047 4.515 4.470 -0.004 0.000 0.260 298 S C 0.229 174.735 174.600 -0.158 0.000 1.353 298 S CA -0.857 57.291 58.200 -0.086 0.000 0.995 298 S CB 0.566 63.704 63.200 -0.104 0.000 0.912 298 S HN 0.445 nan 8.310 nan 0.000 0.568 299 E N 0.241 120.370 120.200 -0.119 0.000 2.436 299 E HA 0.039 4.387 4.350 -0.004 0.000 0.262 299 E C -0.522 175.980 176.600 -0.164 0.000 1.063 299 E CA 0.091 56.417 56.400 -0.124 0.000 0.944 299 E CB 0.182 29.867 29.700 -0.024 0.000 0.950 299 E HN 0.707 nan 8.360 nan 0.000 0.444 300 W N 0.675 121.940 121.300 -0.058 0.000 2.223 300 W HA 0.223 4.881 4.660 -0.004 0.000 0.334 300 W C 0.635 177.101 176.519 -0.090 0.000 1.334 300 W CA -0.169 57.119 57.345 -0.095 0.000 1.246 300 W CB 0.421 29.814 29.460 -0.111 0.000 1.184 300 W HN 0.363 nan 8.180 nan 0.000 0.563 301 A N 3.248 126.150 122.820 0.137 0.000 2.301 301 A HA 0.793 5.111 4.320 -0.004 0.000 0.312 301 A C -0.311 177.301 177.584 0.046 0.000 1.182 301 A CA -0.459 51.612 52.037 0.057 0.000 0.826 301 A CB 0.716 19.712 19.000 -0.007 0.000 1.134 301 A HN 0.598 nan 8.150 nan 0.000 0.501 302 S N 0.168 115.873 115.700 0.010 0.000 2.579 302 S HA 0.771 5.238 4.470 -0.004 0.000 0.272 302 S C -1.227 173.351 174.600 -0.036 0.000 1.141 302 S CA -0.690 57.488 58.200 -0.037 0.000 0.843 302 S CB 1.517 64.667 63.200 -0.084 0.000 1.122 302 S HN 1.799 nan 8.310 nan 0.000 0.468 303 V N 1.849 121.734 119.914 -0.048 0.000 2.817 303 V HA 0.613 4.731 4.120 -0.004 0.000 0.303 303 V C -2.970 173.097 176.094 -0.045 0.000 1.151 303 V CA -1.914 60.366 62.300 -0.033 0.000 0.929 303 V CB 2.370 34.186 31.823 -0.012 0.000 1.030 303 V HN 0.885 nan 8.190 nan 0.000 0.427 304 P HA 0.243 nan 4.420 nan 0.000 0.271 304 P C 0.825 178.103 177.300 -0.036 0.000 1.216 304 P CA -0.129 62.944 63.100 -0.045 0.000 0.776 304 P CB 0.778 32.454 31.700 -0.039 0.000 0.881 305 c N 1.017 119.592 118.600 -0.041 0.000 2.395 305 c HA -0.129 4.438 4.570 -0.004 0.000 0.287 305 c C 1.444 175.520 174.090 -0.022 0.000 1.281 305 c CA 1.345 57.656 56.329 -0.031 0.000 1.818 305 c CB -1.502 40.987 42.510 -0.035 0.000 1.990 305 c HN 0.624 nan 8.230 nan 0.000 0.516 306 S N 0.000 115.686 115.700 -0.023 0.000 2.498 306 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 306 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 306 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517