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 3i2t_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHKIcIGTKS RLSVPSNKEH HYRNLRDRYT NcTYVDGNLE LTWLPNENLD DATA SEQUENCE LSFLDNIREV TGYILISHVD VKKVVFPKLQ IIRGRTLFSL SVEEEKYALF DATA SEQUENCE VTYSKMYTLE IPDLRDVLNG QVGFHNNYNL cHMRTIQWSE IVSNGTDAYY DATA SEQUENCE NYDFTXXERE cPKcHEScTH GcWGEGPKNc QKFSKLTcSP QcAGGRcYGP DATA SEQUENCE KPREccHLFc AGGcTGPTQK DcIAcKNFFD EGVcKEEcPP MRKYNPTTYV DATA SEQUENCE LETNPEGKYA YGATcVKEcP GHLLRDNGAc VRScPQDKMD KGGEcVPcNG DATA SEQUENCE PcPKTcPGVT VLHAGNIDSF RNcTVIDGNI RILDQTFSGF QDVYANYTMG DATA SEQUENCE PRYIPLDPER LEVFSTVKEI TGYLNIEGTH PQFRNLSYFR NLETIHGRQL DATA SEQUENCE MESMFAALAI VKSSLYSLEM RNLKQISSGS VVIQHNRDLc YVSNIRWPAI DATA SEQUENCE QKEPEQKVWV NENLRADLcE KNGTIcSDQc NEDGcWGAGT DQcLNcKNFN DATA SEQUENCE FNGTcIADcG YISNAYKFDN RTcKIcHPEc RTcNGXXXDH cQECVHV 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.416 175.328 0.147 0.000 0.993 -1 H CA 0.000 56.109 56.048 0.102 0.000 1.023 -1 H CB 0.000 29.805 29.762 0.072 0.000 1.292 0 H N 1.118 120.042 119.070 -0.243 0.000 2.609 0 H HA 0.641 5.204 4.556 0.011 0.000 0.344 0 H C -1.198 174.005 175.328 -0.207 0.000 1.040 0 H CA -0.491 55.402 56.048 -0.257 0.000 1.216 0 H CB 1.360 31.071 29.762 -0.085 0.000 1.529 0 H HN 0.743 nan 8.280 nan 0.000 0.519 1 K N 5.869 125.838 120.400 -0.719 0.000 2.525 1 K HA 0.357 4.684 4.320 0.011 0.000 0.254 1 K C -1.502 174.908 176.600 -0.317 0.000 0.934 1 K CA -0.701 55.340 56.287 -0.410 0.000 0.802 1 K CB 1.686 34.133 32.500 -0.087 0.000 1.295 1 K HN 0.657 nan 8.250 nan 0.000 0.433 2 I N 3.541 124.001 120.570 -0.183 0.000 2.359 2 I HA 0.277 4.454 4.170 0.011 0.000 0.294 2 I C -0.348 175.798 176.117 0.048 0.000 0.987 2 I CA -0.758 60.558 61.300 0.026 0.000 1.225 2 I CB 1.445 39.517 38.000 0.120 0.000 1.366 2 I HN 0.578 nan 8.210 nan 0.000 0.466 3 c N 6.765 125.422 118.600 0.095 0.000 2.376 3 c HA 0.498 5.074 4.570 0.011 0.000 0.335 3 c C 0.096 174.196 174.090 0.016 0.000 1.229 3 c CA -0.700 55.646 56.329 0.029 0.000 1.867 3 c CB 1.025 43.593 42.510 0.096 0.000 2.319 3 c HN 0.403 nan 8.230 nan 0.000 0.515 4 I N 3.234 123.769 120.570 -0.058 0.000 2.371 4 I HA 0.301 4.478 4.170 0.011 0.000 0.290 4 I C 1.140 177.240 176.117 -0.029 0.000 1.028 4 I CA 0.309 61.571 61.300 -0.063 0.000 1.345 4 I CB 0.035 37.961 38.000 -0.122 0.000 1.407 4 I HN 0.876 nan 8.210 nan 0.000 0.501 5 G N 5.039 113.852 108.800 0.021 0.000 2.611 5 G HA2 0.471 4.438 3.960 0.011 0.000 0.273 5 G HA3 0.471 4.438 3.960 0.011 0.000 0.273 5 G C 0.025 174.953 174.900 0.046 0.000 1.305 5 G CA -0.129 45.013 45.100 0.070 0.000 1.010 5 G HN 0.675 nan 8.290 nan 0.000 0.509 6 T N -3.235 111.362 114.554 0.072 0.000 2.940 6 T HA 0.622 4.978 4.350 0.011 0.000 0.288 6 T C 0.081 174.821 174.700 0.067 0.000 1.045 6 T CA -0.828 61.317 62.100 0.075 0.000 1.018 6 T CB 2.086 71.020 68.868 0.111 0.000 1.151 6 T HN 0.639 nan 8.240 nan 0.000 0.529 7 K N -0.153 120.312 120.400 0.109 0.000 2.860 7 K HA 0.348 4.674 4.320 0.011 0.000 0.204 7 K C 0.565 177.281 176.600 0.194 0.000 1.127 7 K CA -0.606 55.772 56.287 0.151 0.000 1.050 7 K CB 0.333 32.908 32.500 0.125 0.000 0.745 7 K HN 0.330 nan 8.250 nan 0.000 0.459 8 S N 1.381 117.197 115.700 0.194 0.000 2.555 8 S HA 0.012 4.489 4.470 0.011 0.000 0.230 8 S C 0.593 175.332 174.600 0.230 0.000 0.978 8 S CA 0.127 58.444 58.200 0.195 0.000 0.934 8 S CB -0.390 62.922 63.200 0.187 0.000 0.766 8 S HN 0.449 nan 8.310 nan 0.000 0.533 9 R N -0.317 120.354 120.500 0.285 0.000 3.812 9 R HA -0.257 4.090 4.340 0.011 0.000 0.448 9 R C 0.533 177.005 176.300 0.285 0.000 0.241 9 R CA 1.846 58.152 56.100 0.343 0.000 1.418 9 R CB -1.409 29.120 30.300 0.381 0.000 0.951 9 R HN 0.277 nan 8.270 nan 0.000 0.584 10 L N 1.631 123.035 121.223 0.301 0.000 2.685 10 L HA 0.167 4.514 4.340 0.011 0.000 0.233 10 L C 0.115 177.163 176.870 0.297 0.000 1.173 10 L CA -0.243 54.784 54.840 0.311 0.000 0.961 10 L CB 0.558 42.811 42.059 0.324 0.000 1.217 10 L HN 0.275 nan 8.230 nan 0.000 0.478 11 S N 0.386 116.224 115.700 0.229 0.000 2.558 11 S HA 0.064 4.541 4.470 0.011 0.000 0.293 11 S C 0.204 174.845 174.600 0.069 0.000 1.292 11 S CA -0.230 58.056 58.200 0.143 0.000 1.063 11 S CB 1.127 64.393 63.200 0.111 0.000 0.831 11 S HN -0.022 nan 8.310 nan 0.000 0.499 12 V N 6.653 126.499 119.914 -0.115 0.000 2.350 12 V HA 0.296 4.423 4.120 0.011 0.000 0.276 12 V C -1.631 174.161 176.094 -0.503 0.000 1.028 12 V CA -1.643 60.323 62.300 -0.557 0.000 0.860 12 V CB 0.741 32.175 31.823 -0.647 0.000 0.990 12 V HN 0.720 nan 8.190 nan 0.000 0.453 13 P HA 0.216 nan 4.420 nan 0.000 0.275 13 P C 0.720 177.798 177.300 -0.370 0.000 1.227 13 P CA -0.184 62.679 63.100 -0.396 0.000 0.781 13 P CB 1.373 32.795 31.700 -0.463 0.000 0.906 14 S N 2.952 118.517 115.700 -0.224 0.000 2.355 14 S HA -0.154 4.323 4.470 0.011 0.000 0.210 14 S C 0.909 175.404 174.600 -0.176 0.000 1.035 14 S CA 0.564 58.647 58.200 -0.195 0.000 1.011 14 S CB -1.329 61.793 63.200 -0.129 0.000 1.000 14 S HN 0.593 nan 8.310 nan 0.000 0.423 15 N N 2.169 120.792 118.700 -0.129 0.000 2.400 15 N HA 0.136 4.882 4.740 0.011 0.000 0.267 15 N C 0.819 176.276 175.510 -0.089 0.000 1.208 15 N CA -0.183 52.776 53.050 -0.153 0.000 0.951 15 N CB 0.403 38.731 38.487 -0.264 0.000 1.227 15 N HN 0.212 nan 8.380 nan 0.000 0.488 16 K N 2.177 122.536 120.400 -0.069 0.000 2.280 16 K HA -0.148 4.179 4.320 0.011 0.000 0.202 16 K C 0.820 177.491 176.600 0.120 0.000 1.047 16 K CA 1.066 57.381 56.287 0.048 0.000 0.942 16 K CB 0.173 32.710 32.500 0.062 0.000 0.739 16 K HN 0.700 nan 8.250 nan 0.000 0.457 17 E N -0.025 120.176 120.200 0.002 0.000 2.072 17 E HA -0.124 4.232 4.350 0.011 0.000 0.190 17 E C 1.874 178.553 176.600 0.131 0.000 0.982 17 E CA 0.677 57.092 56.400 0.026 0.000 0.803 17 E CB -0.022 29.627 29.700 -0.084 0.000 0.755 17 E HN 0.369 nan 8.360 nan 0.000 0.453 18 H N -0.515 118.587 119.070 0.053 0.000 2.389 18 H HA -0.102 4.460 4.556 0.011 0.000 0.299 18 H C 2.026 177.370 175.328 0.026 0.000 1.081 18 H CA 1.396 57.447 56.048 0.005 0.000 1.345 18 H CB -0.541 29.194 29.762 -0.045 0.000 1.393 18 H HN 0.275 nan 8.280 nan 0.000 0.520 19 H N 0.005 119.135 119.070 0.100 0.000 2.319 19 H HA -0.210 4.352 4.556 0.011 0.000 0.297 19 H C 2.236 177.604 175.328 0.068 0.000 1.097 19 H CA 2.104 58.191 56.048 0.065 0.000 1.285 19 H CB -0.546 29.272 29.762 0.093 0.000 1.368 19 H HN 0.331 nan 8.280 nan 0.000 0.495 20 Y N 1.123 121.445 120.300 0.038 0.000 2.081 20 Y HA -0.284 4.273 4.550 0.010 0.000 0.280 20 Y C 2.940 178.744 175.900 -0.160 0.000 1.163 20 Y CA 2.344 60.417 58.100 -0.046 0.000 1.135 20 Y CB -0.430 38.061 38.460 0.051 0.000 0.970 20 Y HN 0.127 nan 8.280 nan 0.000 0.498 21 R N 0.271 120.769 120.500 -0.004 0.000 2.096 21 R HA -0.230 4.117 4.340 0.011 0.000 0.240 21 R C 1.946 178.038 176.300 -0.346 0.000 1.139 21 R CA 1.959 57.969 56.100 -0.150 0.000 0.952 21 R CB -0.379 29.908 30.300 -0.021 0.000 0.854 21 R HN 0.423 nan 8.270 nan 0.000 0.436 22 N N 0.777 119.284 118.700 -0.321 0.000 2.043 22 N HA -0.182 4.565 4.740 0.011 0.000 0.193 22 N C 1.930 177.143 175.510 -0.496 0.000 1.037 22 N CA 1.411 54.219 53.050 -0.402 0.000 0.851 22 N CB -0.458 37.843 38.487 -0.310 0.000 1.027 22 N HN 0.229 nan 8.380 nan 0.000 0.422 23 L N 0.801 121.681 121.223 -0.572 0.000 2.013 23 L HA -0.162 4.184 4.340 0.011 0.000 0.212 23 L C 2.701 179.016 176.870 -0.925 0.000 1.073 23 L CA 1.200 55.676 54.840 -0.607 0.000 0.753 23 L CB -0.370 41.332 42.059 -0.596 0.000 0.890 23 L HN 0.209 nan 8.230 nan 0.000 0.432 24 R N 0.336 120.113 120.500 -1.205 0.000 2.073 24 R HA -0.185 4.161 4.340 0.011 0.000 0.234 24 R C 1.758 177.777 176.300 -0.469 0.000 1.134 24 R CA 2.077 57.505 56.100 -1.120 0.000 0.952 24 R CB -0.351 29.442 30.300 -0.845 0.000 0.850 24 R HN 0.348 nan 8.270 nan 0.000 0.433 25 D N -0.172 120.016 120.400 -0.353 0.000 2.218 25 D HA -0.155 4.492 4.640 0.011 0.000 0.204 25 D C 1.935 178.242 176.300 0.012 0.000 0.976 25 D CA 0.908 54.837 54.000 -0.119 0.000 0.853 25 D CB -0.144 40.570 40.800 -0.144 0.000 0.939 25 D HN 0.314 nan 8.370 nan 0.000 0.481 26 R N -0.691 119.680 120.500 -0.216 0.000 2.062 26 R HA -0.072 4.274 4.340 0.011 0.000 0.226 26 R C 1.548 177.634 176.300 -0.356 0.000 1.125 26 R CA 1.018 56.951 56.100 -0.278 0.000 0.966 26 R CB -0.147 29.770 30.300 -0.638 0.000 0.861 26 R HN 0.204 nan 8.270 nan 0.000 0.433 27 Y N 0.334 120.626 120.300 -0.013 0.000 2.478 27 Y HA 0.223 4.780 4.550 0.011 0.000 0.261 27 Y C 0.334 176.317 175.900 0.138 0.000 1.127 27 Y CA -0.185 57.974 58.100 0.098 0.000 1.288 27 Y CB 0.607 39.197 38.460 0.217 0.000 1.084 27 Y HN -0.075 nan 8.280 nan 0.000 0.530 28 T N 3.076 117.759 114.554 0.215 0.000 2.866 28 T HA -0.104 4.253 4.350 0.011 0.000 0.293 28 T C 0.452 175.249 174.700 0.162 0.000 1.005 28 T CA 0.491 62.707 62.100 0.193 0.000 1.162 28 T CB -0.159 68.783 68.868 0.123 0.000 0.968 28 T HN 0.461 nan 8.240 nan 0.000 0.530 29 N N -1.037 117.769 118.700 0.176 0.000 2.828 29 N HA -0.181 4.566 4.740 0.011 0.000 0.248 29 N C 0.192 175.852 175.510 0.250 0.000 1.044 29 N CA 0.722 53.900 53.050 0.213 0.000 0.851 29 N CB -1.882 36.706 38.487 0.168 0.000 1.136 29 N HN 0.736 nan 8.380 nan 0.000 0.572 30 c N 1.130 119.841 118.600 0.185 0.000 2.463 30 c HA 0.564 5.140 4.570 0.011 0.000 0.380 30 c C 2.184 176.329 174.090 0.092 0.000 1.264 30 c CA 0.653 57.057 56.329 0.127 0.000 2.161 30 c CB 0.633 43.255 42.510 0.187 0.000 2.515 30 c HN 0.547 nan 8.230 nan 0.000 0.565 31 T N 1.080 115.631 114.554 -0.004 0.000 2.969 31 T HA 0.200 4.557 4.350 0.011 0.000 0.250 31 T C -0.198 174.564 174.700 0.102 0.000 1.021 31 T CA 0.222 62.321 62.100 -0.003 0.000 1.003 31 T CB -0.111 68.673 68.868 -0.141 0.000 1.040 31 T HN 0.780 nan 8.240 nan 0.000 0.492 32 Y N 1.551 121.816 120.300 -0.059 0.000 2.332 32 Y HA 0.573 5.130 4.550 0.011 0.000 0.325 32 Y C -1.543 174.374 175.900 0.029 0.000 1.054 32 Y CA -1.373 56.714 58.100 -0.023 0.000 1.119 32 Y CB 1.852 40.292 38.460 -0.034 0.000 1.168 32 Y HN -0.063 nan 8.280 nan 0.000 0.439 33 V N 5.503 125.278 119.914 -0.232 0.000 2.385 33 V HA 0.142 4.269 4.120 0.011 0.000 0.269 33 V C -0.320 175.605 176.094 -0.282 0.000 1.043 33 V CA -0.495 61.737 62.300 -0.113 0.000 0.906 33 V CB 1.083 32.903 31.823 -0.005 0.000 0.995 33 V HN 0.699 nan 8.190 nan 0.000 0.467 34 D N 4.378 124.753 120.400 -0.043 0.000 2.453 34 D HA 0.535 5.181 4.640 0.011 0.000 0.223 34 D C 0.516 176.814 176.300 -0.003 0.000 1.183 34 D CA 1.509 55.524 54.000 0.026 0.000 0.933 34 D CB 0.396 41.355 40.800 0.266 0.000 1.038 34 D HN 0.885 nan 8.370 nan 0.000 0.513 35 G N 3.160 111.916 108.800 -0.073 0.000 2.297 35 G HA2 -0.149 3.818 3.960 0.011 0.000 0.209 35 G HA3 -0.149 3.818 3.960 0.011 0.000 0.209 35 G C -0.990 173.807 174.900 -0.171 0.000 1.267 35 G CA -0.976 44.070 45.100 -0.090 0.000 1.127 35 G HN 0.425 nan 8.290 nan 0.000 0.498 36 N N 0.616 119.173 118.700 -0.238 0.000 2.438 36 N HA 0.474 5.220 4.740 0.011 0.000 0.282 36 N C -0.543 174.892 175.510 -0.125 0.000 1.037 36 N CA -0.510 52.299 53.050 -0.402 0.000 0.942 36 N CB 2.014 39.930 38.487 -0.951 0.000 1.136 36 N HN 0.573 nan 8.380 nan 0.000 0.481 37 L N 2.171 123.342 121.223 -0.087 0.000 2.342 37 L HA 0.190 4.537 4.340 0.011 0.000 0.285 37 L C -0.042 176.857 176.870 0.049 0.000 1.095 37 L CA 0.019 54.851 54.840 -0.013 0.000 0.843 37 L CB -0.599 41.392 42.059 -0.112 0.000 1.201 37 L HN 0.438 nan 8.230 nan 0.000 0.445 38 E N 6.216 126.498 120.200 0.136 0.000 2.070 38 E HA 0.221 4.577 4.350 0.011 0.000 0.261 38 E C -0.686 176.038 176.600 0.206 0.000 0.926 38 E CA -0.295 56.214 56.400 0.181 0.000 0.760 38 E CB 1.266 31.095 29.700 0.216 0.000 1.133 38 E HN 0.514 nan 8.360 nan 0.000 0.420 39 L N 4.603 125.937 121.223 0.185 0.000 2.288 39 L HA 0.275 4.621 4.340 0.011 0.000 0.283 39 L C -0.332 176.679 176.870 0.234 0.000 1.072 39 L CA 0.160 55.130 54.840 0.216 0.000 0.862 39 L CB 0.276 42.470 42.059 0.224 0.000 1.245 39 L HN 0.532 nan 8.230 nan 0.000 0.432 40 T N -1.010 113.752 114.554 0.346 0.000 2.906 40 T HA 0.438 4.794 4.350 0.011 0.000 0.295 40 T C -0.750 174.263 174.700 0.522 0.000 1.061 40 T CA -0.515 61.796 62.100 0.351 0.000 1.000 40 T CB 1.051 70.141 68.868 0.370 0.000 1.103 40 T HN 0.534 nan 8.240 nan 0.000 0.486 41 W N 0.981 122.440 121.300 0.265 0.000 6.010 41 W HA -0.081 4.586 4.660 0.011 0.000 0.428 41 W C -0.774 175.898 176.519 0.255 0.000 1.718 41 W CA -0.080 57.374 57.345 0.182 0.000 1.002 41 W CB -1.386 28.040 29.460 -0.057 0.000 2.937 41 W HN 0.646 nan 8.180 nan 0.000 1.351 42 L N 3.426 124.874 121.223 0.375 0.000 2.457 42 L HA 0.219 4.566 4.340 0.011 0.000 0.252 42 L C -0.921 176.085 176.870 0.227 0.000 1.132 42 L CA -1.812 53.222 54.840 0.325 0.000 0.938 42 L CB 0.907 43.151 42.059 0.308 0.000 1.246 42 L HN -0.204 nan 8.230 nan 0.000 0.476 43 P HA -0.158 nan 4.420 nan 0.000 0.215 43 P C 0.478 177.845 177.300 0.110 0.000 1.153 43 P CA 0.955 64.161 63.100 0.176 0.000 0.853 43 P CB 0.138 31.950 31.700 0.186 0.000 0.788 44 N N 0.774 119.523 118.700 0.081 0.000 2.458 44 N HA -0.061 4.685 4.740 0.011 0.000 0.258 44 N C 1.000 176.530 175.510 0.034 0.000 1.219 44 N CA 0.494 53.565 53.050 0.036 0.000 0.902 44 N CB 0.537 39.018 38.487 -0.010 0.000 1.076 44 N HN 0.096 nan 8.380 nan 0.000 0.455 45 E N 1.524 121.733 120.200 0.015 0.000 2.299 45 E HA 0.007 4.364 4.350 0.011 0.000 0.193 45 E C 0.106 176.696 176.600 -0.016 0.000 0.998 45 E CA 0.588 56.990 56.400 0.002 0.000 0.851 45 E CB 0.250 29.938 29.700 -0.019 0.000 0.795 45 E HN 0.581 nan 8.360 nan 0.000 0.492 46 N N 0.545 119.233 118.700 -0.021 0.000 2.235 46 N HA 0.122 4.868 4.740 0.011 0.000 0.231 46 N C -0.195 175.299 175.510 -0.026 0.000 1.177 46 N CA -0.058 52.974 53.050 -0.029 0.000 0.874 46 N CB 1.101 39.567 38.487 -0.035 0.000 1.097 46 N HN 0.054 nan 8.380 nan 0.000 0.518 47 L N 1.554 122.766 121.223 -0.019 0.000 2.525 47 L HA -0.014 4.332 4.340 0.011 0.000 0.278 47 L C 0.740 177.637 176.870 0.045 0.000 1.218 47 L CA 0.455 55.288 54.840 -0.011 0.000 0.878 47 L CB 0.289 42.368 42.059 0.033 0.000 1.127 47 L HN 0.036 nan 8.230 nan 0.000 0.492 48 D N 4.630 125.081 120.400 0.085 0.000 2.316 48 D HA 0.147 4.794 4.640 0.011 0.000 0.245 48 D C 0.191 176.568 176.300 0.129 0.000 1.171 48 D CA -0.117 53.933 54.000 0.084 0.000 0.856 48 D CB 1.041 41.895 40.800 0.091 0.000 1.090 48 D HN 0.369 nan 8.370 nan 0.000 0.476 49 L N 3.477 124.633 121.223 -0.111 0.000 2.912 49 L HA 0.047 4.393 4.340 0.011 0.000 0.240 49 L C 1.944 178.386 176.870 -0.715 0.000 1.262 49 L CA -0.204 54.305 54.840 -0.551 0.000 1.058 49 L CB -0.121 41.591 42.059 -0.578 0.000 1.383 49 L HN 0.328 nan 8.230 nan 0.000 0.512 50 S N -0.309 115.206 115.700 -0.307 0.000 2.507 50 S HA -0.187 4.289 4.470 0.011 0.000 0.235 50 S C 1.708 176.222 174.600 -0.144 0.000 0.988 50 S CA 0.371 58.452 58.200 -0.199 0.000 0.944 50 S CB -0.651 62.517 63.200 -0.053 0.000 0.762 50 S HN 0.593 nan 8.310 nan 0.000 0.526 51 F N 1.000 120.930 119.950 -0.034 0.000 2.494 51 F HA 0.243 4.777 4.527 0.012 0.000 0.298 51 F C 1.428 177.218 175.800 -0.017 0.000 1.106 51 F CA 0.194 58.188 58.000 -0.011 0.000 1.452 51 F CB -0.744 38.247 39.000 -0.015 0.000 1.085 51 F HN 0.157 nan 8.300 nan 0.000 0.569 52 L N 0.145 121.138 121.223 -0.383 0.000 2.509 52 L HA 0.019 4.366 4.340 0.011 0.000 0.222 52 L C 1.462 178.238 176.870 -0.157 0.000 1.123 52 L CA 0.268 54.915 54.840 -0.321 0.000 0.856 52 L CB -0.650 40.958 42.059 -0.752 0.000 0.985 52 L HN -0.019 nan 8.230 nan 0.000 0.456 53 D N 0.716 121.043 120.400 -0.121 0.000 2.271 53 D HA -0.164 4.483 4.640 0.011 0.000 0.207 53 D C 1.461 177.771 176.300 0.017 0.000 0.983 53 D CA 1.093 55.059 54.000 -0.057 0.000 0.878 53 D CB -0.030 40.745 40.800 -0.040 0.000 0.920 53 D HN 0.369 nan 8.370 nan 0.000 0.479 54 N N -0.289 118.449 118.700 0.064 0.000 2.184 54 N HA 0.087 4.834 4.740 0.011 0.000 0.206 54 N C 0.309 175.869 175.510 0.083 0.000 1.151 54 N CA -0.139 52.970 53.050 0.099 0.000 0.878 54 N CB 1.378 39.972 38.487 0.179 0.000 1.014 54 N HN 0.202 nan 8.380 nan 0.000 0.512 55 I N 1.630 122.251 120.570 0.085 0.000 2.664 55 I HA -0.057 4.120 4.170 0.011 0.000 0.284 55 I C 1.667 177.821 176.117 0.062 0.000 1.154 55 I CA 0.406 61.757 61.300 0.085 0.000 1.402 55 I CB 0.785 38.848 38.000 0.104 0.000 1.395 55 I HN -0.040 nan 8.210 nan 0.000 0.545 56 R N 4.263 124.791 120.500 0.047 0.000 2.164 56 R HA 0.198 4.544 4.340 0.011 0.000 0.198 56 R C 0.253 176.558 176.300 0.009 0.000 1.028 56 R CA 0.244 56.364 56.100 0.034 0.000 1.083 56 R CB 0.579 30.908 30.300 0.049 0.000 1.026 56 R HN 0.738 nan 8.270 nan 0.000 0.514 57 E N 0.051 120.248 120.200 -0.006 0.000 2.331 57 E HA 0.311 4.667 4.350 0.011 0.000 0.275 57 E C -1.715 174.761 176.600 -0.208 0.000 0.895 57 E CA -0.790 55.564 56.400 -0.076 0.000 0.753 57 E CB 2.391 32.079 29.700 -0.019 0.000 1.216 57 E HN -0.118 nan 8.360 nan 0.000 0.434 58 V N 3.624 123.411 119.914 -0.211 0.000 2.448 58 V HA 0.184 4.311 4.120 0.011 0.000 0.295 58 V C 1.209 177.148 176.094 -0.260 0.000 1.025 58 V CA 0.060 62.210 62.300 -0.250 0.000 0.859 58 V CB 1.468 33.194 31.823 -0.161 0.000 0.988 58 V HN 0.999 nan 8.190 nan 0.000 0.431 59 T N 1.401 115.753 114.554 -0.336 0.000 2.942 59 T HA 0.077 4.433 4.350 0.011 0.000 0.265 59 T C 1.147 175.765 174.700 -0.136 0.000 1.062 59 T CA 0.960 62.920 62.100 -0.234 0.000 1.139 59 T CB 0.090 68.819 68.868 -0.231 0.000 0.883 59 T HN 0.756 nan 8.240 nan 0.000 0.468 60 G N 0.828 109.539 108.800 -0.149 0.000 3.182 60 G HA2 0.531 4.498 3.960 0.011 0.000 0.167 60 G HA3 0.531 4.498 3.960 0.011 0.000 0.167 60 G C -0.566 174.296 174.900 -0.062 0.000 1.537 60 G CA -0.585 44.438 45.100 -0.129 0.000 1.046 60 G HN 0.609 nan 8.290 nan 0.000 0.580 61 Y N -1.119 119.188 120.300 0.012 0.000 2.496 61 Y HA 0.774 5.331 4.550 0.011 0.000 0.331 61 Y C -0.328 175.559 175.900 -0.022 0.000 1.140 61 Y CA -2.212 55.897 58.100 0.014 0.000 1.166 61 Y CB 0.987 39.493 38.460 0.077 0.000 1.249 61 Y HN 0.240 nan 8.280 nan 0.000 0.479 62 I N 3.628 124.325 120.570 0.213 0.000 2.321 62 I HA 0.268 4.445 4.170 0.011 0.000 0.291 62 I C -1.149 175.057 176.117 0.148 0.000 0.998 62 I CA -0.763 60.593 61.300 0.093 0.000 1.227 62 I CB 1.552 39.479 38.000 -0.120 0.000 1.368 62 I HN 0.551 nan 8.210 nan 0.000 0.466 63 L N 9.102 130.410 121.223 0.142 0.000 2.343 63 L HA 0.578 4.925 4.340 0.011 0.000 0.278 63 L C -0.934 175.944 176.870 0.013 0.000 0.996 63 L CA -0.074 54.749 54.840 -0.028 0.000 0.831 63 L CB 1.099 43.039 42.059 -0.198 0.000 1.232 63 L HN 0.389 nan 8.230 nan 0.000 0.413 64 I N 4.272 124.835 120.570 -0.012 0.000 2.354 64 I HA 0.450 4.626 4.170 0.011 0.000 0.286 64 I C -0.159 175.949 176.117 -0.016 0.000 1.007 64 I CA -0.281 61.040 61.300 0.035 0.000 1.167 64 I CB 1.498 39.542 38.000 0.072 0.000 1.320 64 I HN 0.647 nan 8.210 nan 0.000 0.458 65 S N 5.547 121.251 115.700 0.006 0.000 2.614 65 S HA 0.387 4.864 4.470 0.011 0.000 0.288 65 S C -0.065 174.465 174.600 -0.117 0.000 1.137 65 S CA -0.331 57.848 58.200 -0.034 0.000 0.992 65 S CB 0.426 63.661 63.200 0.059 0.000 1.026 65 S HN 0.775 nan 8.310 nan 0.000 0.486 66 H N 1.052 119.943 119.070 -0.298 0.000 2.756 66 H HA -0.106 4.457 4.556 0.011 0.000 0.315 66 H C -0.861 174.327 175.328 -0.234 0.000 1.210 66 H CA 0.789 56.543 56.048 -0.491 0.000 1.150 66 H CB -1.799 27.104 29.762 -1.431 0.000 1.463 66 H HN 0.326 nan 8.280 nan 0.000 0.427 67 V N 1.875 121.770 119.914 -0.031 0.000 2.334 67 V HA 0.134 4.260 4.120 0.011 0.000 0.281 67 V C 0.654 176.787 176.094 0.065 0.000 1.016 67 V CA -0.330 62.007 62.300 0.061 0.000 0.832 67 V CB 1.848 33.725 31.823 0.090 0.000 0.999 67 V HN 0.288 nan 8.190 nan 0.000 0.439 68 D N 2.769 123.222 120.400 0.088 0.000 2.538 68 D HA 0.094 4.740 4.640 0.011 0.000 0.231 68 D C 0.470 176.822 176.300 0.086 0.000 1.229 68 D CA 0.113 54.168 54.000 0.091 0.000 0.828 68 D CB 1.478 42.333 40.800 0.092 0.000 1.035 68 D HN 0.465 nan 8.370 nan 0.000 0.495 69 V N -0.519 119.444 119.914 0.082 0.000 2.572 69 V HA 0.119 4.245 4.120 0.011 0.000 0.291 69 V C 1.444 177.567 176.094 0.048 0.000 1.039 69 V CA -0.283 62.049 62.300 0.052 0.000 1.055 69 V CB 1.910 33.762 31.823 0.048 0.000 0.969 69 V HN -0.116 nan 8.190 nan 0.000 0.482 70 K N 3.085 123.483 120.400 -0.003 0.000 2.020 70 K HA -0.130 4.197 4.320 0.011 0.000 0.212 70 K C 0.882 177.509 176.600 0.044 0.000 1.050 70 K CA 1.901 58.166 56.287 -0.036 0.000 0.929 70 K CB 0.050 32.429 32.500 -0.201 0.000 0.714 70 K HN 0.754 nan 8.250 nan 0.000 0.443 71 K N 1.054 121.464 120.400 0.017 0.000 2.449 71 K HA 0.134 4.460 4.320 0.011 0.000 0.257 71 K C -1.435 175.172 176.600 0.011 0.000 0.989 71 K CA -0.336 55.972 56.287 0.035 0.000 0.916 71 K CB 1.787 34.290 32.500 0.004 0.000 1.136 71 K HN -0.115 nan 8.250 nan 0.000 0.439 72 V N 5.864 125.805 119.914 0.045 0.000 2.313 72 V HA 0.552 4.678 4.120 0.011 0.000 0.278 72 V C -1.075 175.007 176.094 -0.019 0.000 1.017 72 V CA -0.524 61.764 62.300 -0.020 0.000 0.823 72 V CB 1.274 33.103 31.823 0.011 0.000 1.010 72 V HN 0.485 nan 8.190 nan 0.000 0.443 73 V N 6.782 126.608 119.914 -0.148 0.000 2.459 73 V HA 0.676 4.803 4.120 0.011 0.000 0.295 73 V C -0.971 174.955 176.094 -0.281 0.000 1.029 73 V CA -0.486 61.746 62.300 -0.113 0.000 0.874 73 V CB 1.634 33.411 31.823 -0.076 0.000 0.985 73 V HN 0.738 nan 8.190 nan 0.000 0.438 74 F N 8.198 128.050 119.950 -0.163 0.000 2.359 74 F HA 0.507 5.040 4.527 0.010 0.000 0.355 74 F C -1.304 174.390 175.800 -0.177 0.000 1.132 74 F CA -2.124 55.773 58.000 -0.172 0.000 1.246 74 F CB 1.327 40.218 39.000 -0.181 0.000 1.569 74 F HN 0.468 nan 8.300 nan 0.000 0.561 75 P HA -0.109 nan 4.420 nan 0.000 0.233 75 P C 0.628 177.908 177.300 -0.034 0.000 1.167 75 P CA 1.142 64.212 63.100 -0.050 0.000 0.770 75 P CB 0.439 32.107 31.700 -0.054 0.000 0.837 76 K N -1.099 119.298 120.400 -0.005 0.000 2.477 76 K HA 0.182 4.509 4.320 0.011 0.000 0.208 76 K C 0.480 177.083 176.600 0.004 0.000 1.117 76 K CA -0.632 55.657 56.287 0.003 0.000 1.039 76 K CB 0.291 32.805 32.500 0.024 0.000 0.937 76 K HN 0.091 nan 8.250 nan 0.000 0.570 77 L N 2.137 123.364 121.223 0.007 0.000 2.513 77 L HA -0.040 4.307 4.340 0.011 0.000 0.272 77 L C 0.977 177.812 176.870 -0.058 0.000 1.187 77 L CA 1.049 55.875 54.840 -0.023 0.000 0.895 77 L CB 0.564 42.589 42.059 -0.057 0.000 1.147 77 L HN 0.131 nan 8.230 nan 0.000 0.483 78 Q N 4.252 124.030 119.800 -0.037 0.000 2.477 78 Q HA 0.401 4.748 4.340 0.011 0.000 0.252 78 Q C -0.551 175.439 176.000 -0.016 0.000 0.869 78 Q CA 0.235 56.025 55.803 -0.022 0.000 0.969 78 Q CB 1.096 29.836 28.738 0.004 0.000 1.144 78 Q HN 0.625 nan 8.270 nan 0.000 0.577 79 I N 1.171 121.725 120.570 -0.027 0.000 2.548 79 I HA 0.319 4.496 4.170 0.011 0.000 0.287 79 I C -1.263 174.826 176.117 -0.047 0.000 1.103 79 I CA -0.426 60.863 61.300 -0.019 0.000 1.049 79 I CB 2.408 40.404 38.000 -0.006 0.000 1.232 79 I HN -0.027 nan 8.210 nan 0.000 0.429 80 I N 6.320 126.873 120.570 -0.028 0.000 2.330 80 I HA 0.407 4.584 4.170 0.011 0.000 0.289 80 I C 1.163 177.273 176.117 -0.011 0.000 1.001 80 I CA -0.517 60.763 61.300 -0.035 0.000 1.193 80 I CB 1.383 39.375 38.000 -0.014 0.000 1.345 80 I HN 0.594 nan 8.210 nan 0.000 0.461 81 R N 3.969 124.448 120.500 -0.036 0.000 2.119 81 R HA 0.074 4.420 4.340 0.011 0.000 0.222 81 R C 1.285 177.586 176.300 0.001 0.000 1.088 81 R CA 0.684 56.771 56.100 -0.023 0.000 0.984 81 R CB -0.008 30.260 30.300 -0.053 0.000 0.884 81 R HN 1.001 nan 8.270 nan 0.000 0.447 82 G N 1.800 110.607 108.800 0.012 0.000 2.295 82 G HA2 -0.316 3.650 3.960 0.011 0.000 0.287 82 G HA3 -0.316 3.650 3.960 0.011 0.000 0.287 82 G C 0.568 175.489 174.900 0.035 0.000 1.055 82 G CA 0.551 45.682 45.100 0.051 0.000 0.922 82 G HN 0.349 nan 8.290 nan 0.000 0.503 83 R N -0.471 120.034 120.500 0.008 0.000 2.148 83 R HA 0.043 4.390 4.340 0.011 0.000 0.223 83 R C 1.303 177.620 176.300 0.028 0.000 1.088 83 R CA 1.593 57.695 56.100 0.003 0.000 0.985 83 R CB -0.007 30.280 30.300 -0.022 0.000 0.880 83 R HN 0.652 nan 8.270 nan 0.000 0.451 84 T N -1.425 113.164 114.554 0.057 0.000 2.876 84 T HA 0.620 4.976 4.350 0.011 0.000 0.289 84 T C -0.317 174.550 174.700 0.278 0.000 1.014 84 T CA -0.903 61.269 62.100 0.120 0.000 0.986 84 T CB 2.055 70.980 68.868 0.094 0.000 1.021 84 T HN -0.108 nan 8.240 nan 0.000 0.458 85 L N 1.623 123.008 121.223 0.271 0.000 2.279 85 L HA 0.765 5.112 4.340 0.011 0.000 0.262 85 L C -0.958 175.949 176.870 0.063 0.000 1.019 85 L CA -1.336 53.648 54.840 0.240 0.000 0.823 85 L CB 1.940 44.029 42.059 0.051 0.000 1.358 85 L HN 0.686 nan 8.230 nan 0.000 0.432 86 F N 0.067 119.770 119.950 -0.412 0.000 2.480 86 F HA 0.678 5.212 4.527 0.011 0.000 0.329 86 F C -0.346 175.214 175.800 -0.400 0.000 1.091 86 F CA -0.063 57.542 58.000 -0.659 0.000 0.972 86 F CB 1.862 40.143 39.000 -1.199 0.000 1.150 86 F HN 0.351 nan 8.300 nan 0.000 0.467 87 S N 5.247 120.130 115.700 -1.362 0.000 2.556 87 S HA 0.419 4.896 4.470 0.011 0.000 0.271 87 S C 0.491 174.306 174.600 -1.308 0.000 1.135 87 S CA -0.752 56.828 58.200 -1.034 0.000 0.858 87 S CB 1.850 64.721 63.200 -0.549 0.000 1.114 87 S HN 0.753 nan 8.310 nan 0.000 0.468 88 L N 1.259 121.982 121.223 -0.834 0.000 2.109 88 L HA 0.055 4.401 4.340 0.011 0.000 0.207 88 L C 1.050 177.713 176.870 -0.345 0.000 1.086 88 L CA 0.791 55.339 54.840 -0.488 0.000 0.760 88 L CB -0.261 41.652 42.059 -0.243 0.000 0.910 88 L HN 0.768 nan 8.230 nan 0.000 0.437 89 S N -3.526 111.983 115.700 -0.318 0.000 2.688 89 S HA 0.315 4.792 4.470 0.011 0.000 0.275 89 S C 0.526 174.994 174.600 -0.221 0.000 1.175 89 S CA -0.708 57.355 58.200 -0.228 0.000 0.818 89 S CB 1.627 64.734 63.200 -0.155 0.000 1.157 89 S HN -0.239 nan 8.310 nan 0.000 0.482 90 V N 1.926 121.738 119.914 -0.170 0.000 2.324 90 V HA -0.229 3.898 4.120 0.011 0.000 0.250 90 V C 2.769 178.773 176.094 -0.150 0.000 1.060 90 V CA 2.615 64.824 62.300 -0.152 0.000 1.042 90 V CB -1.424 30.330 31.823 -0.116 0.000 0.650 90 V HN 1.024 nan 8.190 nan 0.000 0.450 91 E N -0.008 120.111 120.200 -0.135 0.000 2.274 91 E HA -0.107 4.249 4.350 0.011 0.000 0.194 91 E C 0.740 177.247 176.600 -0.155 0.000 0.996 91 E CA 0.403 56.728 56.400 -0.125 0.000 0.840 91 E CB -0.151 29.492 29.700 -0.095 0.000 0.772 91 E HN 0.584 nan 8.360 nan 0.000 0.491 92 E N 1.937 122.026 120.200 -0.184 0.000 2.392 92 E HA 0.046 4.403 4.350 0.011 0.000 0.259 92 E C 0.189 176.615 176.600 -0.289 0.000 1.108 92 E CA -0.096 56.177 56.400 -0.212 0.000 0.916 92 E CB 0.562 30.142 29.700 -0.200 0.000 0.989 92 E HN 0.189 nan 8.360 nan 0.000 0.432 93 E N 1.390 121.347 120.200 -0.405 0.000 2.459 93 E HA -0.043 4.314 4.350 0.011 0.000 0.264 93 E C -0.183 175.975 176.600 -0.736 0.000 1.055 93 E CA 0.404 56.411 56.400 -0.656 0.000 0.957 93 E CB 0.403 29.432 29.700 -1.117 0.000 0.952 93 E HN 0.118 nan 8.360 nan 0.000 0.448 94 K N 2.689 122.719 120.400 -0.616 0.000 2.248 94 K HA 0.271 4.598 4.320 0.011 0.000 0.281 94 K C -0.501 175.814 176.600 -0.474 0.000 1.054 94 K CA -0.293 55.730 56.287 -0.440 0.000 0.903 94 K CB 0.308 32.661 32.500 -0.246 0.000 1.077 94 K HN 0.365 nan 8.250 nan 0.000 0.474 95 Y N -0.202 120.017 120.300 -0.135 0.000 2.377 95 Y HA 0.306 4.863 4.550 0.011 0.000 0.339 95 Y C 1.033 176.942 175.900 0.016 0.000 1.011 95 Y CA -0.601 57.473 58.100 -0.044 0.000 1.093 95 Y CB 2.044 40.506 38.460 0.003 0.000 1.201 95 Y HN 0.693 nan 8.280 nan 0.000 0.455 96 A N 2.499 125.443 122.820 0.206 0.000 1.997 96 A HA 0.184 4.511 4.320 0.011 0.000 0.212 96 A C -0.239 177.447 177.584 0.170 0.000 1.178 96 A CA 0.523 52.674 52.037 0.190 0.000 0.698 96 A CB 0.299 19.374 19.000 0.125 0.000 0.842 96 A HN 0.498 nan 8.150 nan 0.000 0.458 97 L N -0.841 120.459 121.223 0.128 0.000 2.372 97 L HA 0.734 5.080 4.340 0.011 0.000 0.274 97 L C -1.712 175.121 176.870 -0.062 0.000 0.988 97 L CA -0.807 54.037 54.840 0.007 0.000 0.833 97 L CB 1.340 43.372 42.059 -0.046 0.000 1.236 97 L HN 0.144 nan 8.230 nan 0.000 0.410 98 F N 5.414 125.186 119.950 -0.296 0.000 2.539 98 F HA 0.704 5.238 4.527 0.012 0.000 0.328 98 F C -1.139 174.429 175.800 -0.387 0.000 1.148 98 F CA -0.588 57.140 58.000 -0.453 0.000 0.940 98 F CB 1.844 40.609 39.000 -0.392 0.000 1.194 98 F HN 0.191 nan 8.300 nan 0.000 0.438 99 V N 4.586 124.009 119.914 -0.818 0.000 2.409 99 V HA 0.684 4.810 4.120 0.011 0.000 0.291 99 V C -0.358 175.370 176.094 -0.611 0.000 1.020 99 V CA -0.506 61.503 62.300 -0.486 0.000 0.848 99 V CB 1.569 33.254 31.823 -0.230 0.000 0.990 99 V HN 0.790 nan 8.190 nan 0.000 0.430 100 T N 3.114 117.437 114.554 -0.384 0.000 2.956 100 T HA 0.517 4.873 4.350 0.011 0.000 0.312 100 T C -0.612 173.930 174.700 -0.263 0.000 1.151 100 T CA -0.224 61.648 62.100 -0.380 0.000 1.024 100 T CB 0.619 69.424 68.868 -0.104 0.000 1.140 100 T HN 0.676 nan 8.240 nan 0.000 0.473 101 Y N 1.514 121.609 120.300 -0.340 0.000 3.054 101 Y HA -0.187 4.370 4.550 0.011 0.000 0.210 101 Y C 0.515 176.132 175.900 -0.472 0.000 1.212 101 Y CA 0.603 58.425 58.100 -0.465 0.000 1.118 101 Y CB -1.778 36.261 38.460 -0.701 0.000 1.292 101 Y HN 0.495 nan 8.280 nan 0.000 0.533 102 S N -0.776 114.825 115.700 -0.165 0.000 2.536 102 S HA 0.479 4.956 4.470 0.011 0.000 0.298 102 S C 0.628 175.221 174.600 -0.012 0.000 1.083 102 S CA -1.296 56.852 58.200 -0.087 0.000 0.995 102 S CB 2.080 65.256 63.200 -0.041 0.000 1.058 102 S HN 0.268 nan 8.310 nan 0.000 0.488 103 K N 1.337 121.757 120.400 0.034 0.000 2.373 103 K HA 0.190 4.516 4.320 0.011 0.000 0.202 103 K C 0.640 177.334 176.600 0.157 0.000 1.025 103 K CA -0.103 56.232 56.287 0.080 0.000 1.115 103 K CB 0.174 32.732 32.500 0.096 0.000 0.858 103 K HN 0.647 nan 8.250 nan 0.000 0.525 104 M N -0.021 119.667 119.600 0.147 0.000 2.246 104 M HA -0.077 4.410 4.480 0.011 0.000 0.327 104 M C -0.123 176.346 176.300 0.281 0.000 1.090 104 M CA 1.029 56.454 55.300 0.208 0.000 1.087 104 M CB 0.045 32.746 32.600 0.167 0.000 1.587 104 M HN 0.014 nan 8.290 nan 0.000 0.444 105 Y N 1.811 122.139 120.300 0.046 0.000 2.314 105 Y HA 0.072 4.627 4.550 0.010 0.000 0.294 105 Y C 1.637 177.578 175.900 0.069 0.000 1.119 105 Y CA 1.286 59.408 58.100 0.037 0.000 1.179 105 Y CB -0.221 38.259 38.460 0.033 0.000 1.025 105 Y HN 0.850 nan 8.280 nan 0.000 0.541 106 T N -2.161 112.557 114.554 0.273 0.000 2.896 106 T HA 0.571 4.927 4.350 0.011 0.000 0.297 106 T C -1.532 173.320 174.700 0.254 0.000 1.108 106 T CA -0.894 61.367 62.100 0.267 0.000 1.004 106 T CB 2.048 71.090 68.868 0.289 0.000 1.159 106 T HN -0.097 nan 8.240 nan 0.000 0.499 107 L N 1.239 122.655 121.223 0.321 0.000 2.457 107 L HA 0.579 4.926 4.340 0.011 0.000 0.266 107 L C -1.049 176.054 176.870 0.388 0.000 0.979 107 L CA -0.381 54.667 54.840 0.348 0.000 0.857 107 L CB 1.357 43.674 42.059 0.431 0.000 1.213 107 L HN 0.859 nan 8.230 nan 0.000 0.418 108 E N 6.591 126.923 120.200 0.219 0.000 2.145 108 E HA 0.497 4.854 4.350 0.011 0.000 0.270 108 E C -0.636 175.826 176.600 -0.230 0.000 0.906 108 E CA -0.283 56.159 56.400 0.070 0.000 0.761 108 E CB 1.966 31.709 29.700 0.071 0.000 1.116 108 E HN 0.581 nan 8.360 nan 0.000 0.408 109 I N 3.642 123.652 120.570 -0.933 0.000 2.956 109 I HA 0.182 4.359 4.170 0.011 0.000 0.311 109 I C -2.049 173.350 176.117 -1.197 0.000 1.436 109 I CA -1.756 58.932 61.300 -1.021 0.000 0.872 109 I CB 0.700 38.004 38.000 -1.162 0.000 2.099 109 I HN 0.235 nan 8.210 nan 0.000 0.624 110 P HA -0.111 nan 4.420 nan 0.000 0.222 110 P C 0.886 178.074 177.300 -0.187 0.000 1.147 110 P CA 1.236 64.120 63.100 -0.360 0.000 0.790 110 P CB 0.320 31.938 31.700 -0.136 0.000 0.780 111 D N -1.633 118.649 120.400 -0.198 0.000 2.369 111 D HA 0.053 4.699 4.640 0.011 0.000 0.211 111 D C 0.215 176.463 176.300 -0.086 0.000 1.077 111 D CA -0.367 53.576 54.000 -0.096 0.000 0.842 111 D CB -0.363 40.398 40.800 -0.065 0.000 0.947 111 D HN -0.052 nan 8.370 nan 0.000 0.509 112 L N 0.725 121.860 121.223 -0.148 0.000 2.499 112 L HA 0.184 4.531 4.340 0.011 0.000 0.273 112 L C 1.080 177.955 176.870 0.009 0.000 1.195 112 L CA 0.547 55.340 54.840 -0.078 0.000 0.882 112 L CB 0.758 42.752 42.059 -0.108 0.000 1.133 112 L HN -0.219 nan 8.230 nan 0.000 0.483 113 R N 1.550 122.063 120.500 0.022 0.000 2.197 113 R HA 0.336 4.682 4.340 0.011 0.000 0.188 113 R C -0.670 175.664 176.300 0.057 0.000 1.015 113 R CA 0.264 56.385 56.100 0.035 0.000 1.132 113 R CB 0.337 30.660 30.300 0.038 0.000 1.134 113 R HN 0.794 nan 8.270 nan 0.000 0.560 114 D N -0.953 119.485 120.400 0.063 0.000 2.990 114 D HA 0.291 4.938 4.640 0.011 0.000 0.227 114 D C -1.665 174.682 176.300 0.078 0.000 1.249 114 D CA -0.363 53.683 54.000 0.077 0.000 0.891 114 D CB 2.159 42.999 40.800 0.067 0.000 1.647 114 D HN -0.215 nan 8.370 nan 0.000 0.530 115 V N 5.515 125.491 119.914 0.103 0.000 2.328 115 V HA 0.218 4.344 4.120 0.011 0.000 0.278 115 V C 1.361 177.501 176.094 0.077 0.000 1.021 115 V CA -0.447 61.909 62.300 0.094 0.000 0.838 115 V CB 1.321 33.224 31.823 0.133 0.000 0.999 115 V HN 0.666 nan 8.190 nan 0.000 0.447 116 L N 3.193 124.448 121.223 0.053 0.000 2.217 116 L HA 0.125 4.471 4.340 0.011 0.000 0.211 116 L C 0.787 177.682 176.870 0.042 0.000 1.107 116 L CA 0.984 55.851 54.840 0.045 0.000 0.783 116 L CB -0.060 42.016 42.059 0.028 0.000 0.919 116 L HN 0.730 nan 8.230 nan 0.000 0.442 117 N N -1.191 117.534 118.700 0.042 0.000 2.446 117 N HA 0.485 5.231 4.740 0.011 0.000 0.272 117 N C -0.473 175.058 175.510 0.035 0.000 1.127 117 N CA 0.658 53.727 53.050 0.032 0.000 0.896 117 N CB 1.637 40.136 38.487 0.021 0.000 1.658 117 N HN 0.171 nan 8.380 nan 0.000 0.483 118 G N 1.220 110.028 108.800 0.014 0.000 2.760 118 G HA2 -0.080 3.886 3.960 0.011 0.000 0.246 118 G HA3 -0.080 3.886 3.960 0.011 0.000 0.246 118 G C -1.506 173.400 174.900 0.010 0.000 1.359 118 G CA -0.635 44.458 45.100 -0.011 0.000 0.861 118 G HN 0.635 nan 8.290 nan 0.000 0.541 119 Q N -1.538 118.246 119.800 -0.028 0.000 2.333 119 Q HA 0.729 5.076 4.340 0.011 0.000 0.266 119 Q C -0.123 176.006 176.000 0.214 0.000 1.053 119 Q CA -0.831 55.006 55.803 0.055 0.000 0.890 119 Q CB 1.989 30.698 28.738 -0.049 0.000 1.337 119 Q HN 0.839 nan 8.270 nan 0.000 0.474 120 V N 0.205 120.207 119.914 0.147 0.000 2.384 120 V HA 0.743 4.870 4.120 0.011 0.000 0.287 120 V C 0.018 175.971 176.094 -0.235 0.000 1.020 120 V CA -0.601 61.624 62.300 -0.125 0.000 0.850 120 V CB 1.527 33.061 31.823 -0.481 0.000 0.987 120 V HN 0.799 nan 8.190 nan 0.000 0.436 121 G N 3.432 111.903 108.800 -0.548 0.000 2.542 121 G HA2 0.754 4.721 3.960 0.011 0.000 0.311 121 G HA3 0.754 4.721 3.960 0.011 0.000 0.311 121 G C -1.549 172.570 174.900 -1.301 0.000 1.298 121 G CA -0.416 44.220 45.100 -0.773 0.000 0.973 121 G HN 0.402 nan 8.290 nan 0.000 0.487 122 F N 1.410 120.956 119.950 -0.673 0.000 2.507 122 F HA 0.427 4.961 4.527 0.012 0.000 0.328 122 F C 0.075 175.512 175.800 -0.606 0.000 1.136 122 F CA -0.771 56.883 58.000 -0.576 0.000 0.930 122 F CB 2.388 41.220 39.000 -0.279 0.000 1.166 122 F HN 0.476 nan 8.300 nan 0.000 0.436 123 H N 4.180 122.826 119.070 -0.706 0.000 3.092 123 H HA 0.271 4.834 4.556 0.011 0.000 0.308 123 H C -0.666 174.197 175.328 -0.774 0.000 1.047 123 H CA -0.690 54.911 56.048 -0.745 0.000 1.466 123 H CB 0.569 29.941 29.762 -0.649 0.000 1.597 123 H HN 0.901 nan 8.280 nan 0.000 0.512 124 N N 3.650 121.712 118.700 -1.063 0.000 2.708 124 N HA -0.195 4.552 4.740 0.011 0.000 0.255 124 N C -1.288 173.997 175.510 -0.375 0.000 1.046 124 N CA 0.268 52.873 53.050 -0.741 0.000 0.715 124 N CB -0.647 37.167 38.487 -1.122 0.000 0.895 124 N HN 0.619 nan 8.380 nan 0.000 0.545 125 N N 0.293 118.990 118.700 -0.006 0.000 2.511 125 N HA 0.159 4.905 4.740 0.011 0.000 0.249 125 N C 1.266 176.853 175.510 0.129 0.000 0.971 125 N CA 0.225 53.315 53.050 0.067 0.000 0.938 125 N CB 0.245 38.786 38.487 0.089 0.000 1.131 125 N HN 0.426 nan 8.380 nan 0.000 0.505 126 Y N 1.319 121.634 120.300 0.025 0.000 2.274 126 Y HA -0.127 4.430 4.550 0.011 0.000 0.290 126 Y C 1.524 177.339 175.900 -0.143 0.000 1.145 126 Y CA 1.429 59.505 58.100 -0.040 0.000 1.203 126 Y CB -0.412 38.029 38.460 -0.031 0.000 0.984 126 Y HN 0.469 nan 8.280 nan 0.000 0.533 127 N N -0.688 117.917 118.700 -0.159 0.000 2.227 127 N HA 0.125 4.872 4.740 0.011 0.000 0.196 127 N C 0.130 175.480 175.510 -0.266 0.000 1.142 127 N CA 0.004 52.857 53.050 -0.328 0.000 0.887 127 N CB 0.248 38.406 38.487 -0.549 0.000 1.022 127 N HN 0.453 nan 8.380 nan 0.000 0.500 128 L N 1.839 122.990 121.223 -0.120 0.000 2.559 128 L HA 0.033 4.380 4.340 0.011 0.000 0.274 128 L C -0.123 176.648 176.870 -0.164 0.000 1.205 128 L CA -0.074 54.729 54.840 -0.060 0.000 0.907 128 L CB -0.221 41.864 42.059 0.043 0.000 1.153 128 L HN 0.079 nan 8.230 nan 0.000 0.490 129 c N 3.880 122.373 118.600 -0.178 0.000 2.486 129 c HA 0.539 5.115 4.570 0.011 0.000 0.348 129 c C 1.021 174.920 174.090 -0.319 0.000 1.203 129 c CA 0.040 56.128 56.329 -0.401 0.000 1.911 129 c CB 0.779 42.878 42.510 -0.685 0.000 2.340 129 c HN 1.096 nan 8.230 nan 0.000 0.511 130 H N -0.577 118.448 119.070 -0.075 0.000 4.339 130 H HA -0.208 4.355 4.556 0.011 0.000 0.128 130 H C 1.396 176.643 175.328 -0.135 0.000 0.719 130 H CA 1.489 57.485 56.048 -0.088 0.000 1.252 130 H CB -1.147 28.586 29.762 -0.048 0.000 0.741 130 H HN 0.536 nan 8.280 nan 0.000 0.528 131 M N 0.539 120.105 119.600 -0.057 0.000 2.267 131 M HA -0.083 4.403 4.480 0.011 0.000 0.263 131 M C 1.915 178.304 176.300 0.148 0.000 1.063 131 M CA 1.651 56.926 55.300 -0.042 0.000 1.090 131 M CB -0.638 31.695 32.600 -0.445 0.000 1.392 131 M HN 0.358 nan 8.290 nan 0.000 0.422 132 R N -0.341 120.165 120.500 0.009 0.000 2.275 132 R HA -0.014 4.333 4.340 0.011 0.000 0.199 132 R C 2.092 178.394 176.300 0.002 0.000 0.989 132 R CA 1.329 57.429 56.100 -0.001 0.000 1.016 132 R CB -0.167 30.014 30.300 -0.199 0.000 0.918 132 R HN 0.536 nan 8.270 nan 0.000 0.473 133 T N -1.623 112.908 114.554 -0.039 0.000 3.054 133 T HA 0.109 4.466 4.350 0.011 0.000 0.259 133 T C 1.030 175.640 174.700 -0.149 0.000 1.092 133 T CA 0.003 62.068 62.100 -0.057 0.000 1.121 133 T CB 0.141 68.991 68.868 -0.031 0.000 0.912 133 T HN -0.142 nan 8.240 nan 0.000 0.489 134 I N 2.921 123.298 120.570 -0.320 0.000 2.587 134 I HA 0.110 4.287 4.170 0.011 0.000 0.284 134 I C 0.448 176.230 176.117 -0.558 0.000 1.134 134 I CA 0.190 61.070 61.300 -0.699 0.000 1.410 134 I CB 0.005 37.162 38.000 -1.406 0.000 1.392 134 I HN 0.458 nan 8.210 nan 0.000 0.545 135 Q N 5.472 125.050 119.800 -0.369 0.000 2.369 135 Q HA 0.008 4.354 4.340 0.011 0.000 0.247 135 Q C 0.168 176.057 176.000 -0.185 0.000 1.083 135 Q CA -0.008 55.719 55.803 -0.127 0.000 0.905 135 Q CB 0.539 29.319 28.738 0.070 0.000 1.305 135 Q HN 0.594 nan 8.270 nan 0.000 0.465 136 W N 0.535 121.850 121.300 0.025 0.000 2.436 136 W HA -0.152 4.516 4.660 0.012 0.000 0.284 136 W C 2.360 178.908 176.519 0.047 0.000 1.225 136 W CA 1.043 58.410 57.345 0.037 0.000 1.271 136 W CB -0.010 29.484 29.460 0.057 0.000 1.114 136 W HN 0.574 nan 8.180 nan 0.000 0.559 137 S N 0.323 116.164 115.700 0.235 0.000 2.493 137 S HA -0.257 4.219 4.470 0.011 0.000 0.243 137 S C 1.567 176.245 174.600 0.130 0.000 0.991 137 S CA 1.536 59.832 58.200 0.159 0.000 0.957 137 S CB -0.395 62.874 63.200 0.114 0.000 0.756 137 S HN 0.317 nan 8.310 nan 0.000 0.521 138 E N 1.703 121.971 120.200 0.113 0.000 2.150 138 E HA -0.020 4.336 4.350 0.011 0.000 0.193 138 E C 1.506 178.149 176.600 0.072 0.000 0.985 138 E CA 1.383 57.839 56.400 0.094 0.000 0.814 138 E CB -0.339 29.383 29.700 0.037 0.000 0.752 138 E HN 0.752 nan 8.360 nan 0.000 0.466 139 I N -0.878 119.751 120.570 0.099 0.000 3.300 139 I HA 0.076 4.252 4.170 0.011 0.000 0.279 139 I C 0.075 176.294 176.117 0.170 0.000 1.172 139 I CA -0.085 61.295 61.300 0.133 0.000 1.431 139 I CB 0.648 38.755 38.000 0.179 0.000 1.240 139 I HN -0.193 nan 8.210 nan 0.000 0.453 140 V N 1.758 121.798 119.914 0.210 0.000 2.427 140 V HA 0.082 4.208 4.120 0.011 0.000 0.268 140 V C 1.174 177.342 176.094 0.123 0.000 1.046 140 V CA 0.280 62.687 62.300 0.178 0.000 0.970 140 V CB 1.058 32.997 31.823 0.193 0.000 1.001 140 V HN 0.225 nan 8.190 nan 0.000 0.476 141 S N 3.538 119.297 115.700 0.099 0.000 2.357 141 S HA -0.086 4.391 4.470 0.011 0.000 0.221 141 S C 1.313 175.952 174.600 0.066 0.000 1.031 141 S CA 1.212 59.459 58.200 0.078 0.000 0.982 141 S CB -0.164 63.077 63.200 0.068 0.000 0.853 141 S HN 0.813 nan 8.310 nan 0.000 0.458 142 N N 1.124 119.859 118.700 0.059 0.000 3.040 142 N HA 0.441 5.187 4.740 0.011 0.000 0.305 142 N C -0.552 174.988 175.510 0.050 0.000 1.611 142 N CA -0.063 53.015 53.050 0.047 0.000 1.049 142 N CB 0.403 38.909 38.487 0.032 0.000 1.342 142 N HN 0.342 nan 8.380 nan 0.000 0.497 143 G N -1.227 107.610 108.800 0.061 0.000 2.632 143 G HA2 0.239 4.206 3.960 0.011 0.000 0.292 143 G HA3 0.239 4.206 3.960 0.011 0.000 0.292 143 G C 0.232 175.166 174.900 0.056 0.000 1.465 143 G CA -0.460 44.675 45.100 0.058 0.000 0.824 143 G HN 0.101 nan 8.290 nan 0.000 0.509 144 T N -0.439 114.129 114.554 0.024 0.000 2.781 144 T HA 0.202 4.559 4.350 0.011 0.000 0.252 144 T C 0.244 174.975 174.700 0.052 0.000 1.039 144 T CA 1.563 63.679 62.100 0.027 0.000 1.147 144 T CB -0.053 68.813 68.868 -0.003 0.000 0.865 144 T HN 0.561 nan 8.240 nan 0.000 0.423 145 D N -1.242 119.143 120.400 -0.025 0.000 2.615 145 D HA 0.599 5.246 4.640 0.011 0.000 0.267 145 D C -1.262 174.896 176.300 -0.235 0.000 1.236 145 D CA -0.559 53.444 54.000 0.006 0.000 0.839 145 D CB 1.550 42.351 40.800 0.002 0.000 1.380 145 D HN 0.235 nan 8.370 nan 0.000 0.433 146 A N 0.406 122.994 122.820 -0.387 0.000 2.346 146 A HA 0.443 4.770 4.320 0.011 0.000 0.252 146 A C -0.863 176.300 177.584 -0.702 0.000 1.089 146 A CA 0.127 51.721 52.037 -0.738 0.000 0.797 146 A CB -0.001 18.226 19.000 -1.289 0.000 1.047 146 A HN 0.461 nan 8.150 nan 0.000 0.494 147 Y N -0.088 119.955 120.300 -0.429 0.000 2.335 147 Y HA 0.468 5.024 4.550 0.011 0.000 0.339 147 Y C -0.690 174.966 175.900 -0.407 0.000 0.987 147 Y CA 0.399 58.359 58.100 -0.232 0.000 1.140 147 Y CB 1.034 39.522 38.460 0.046 0.000 1.173 147 Y HN 0.552 nan 8.280 nan 0.000 0.486 148 Y N 1.774 122.173 120.300 0.165 0.000 2.487 148 Y HA 0.485 5.041 4.550 0.011 0.000 0.337 148 Y C -0.005 175.894 175.900 -0.002 0.000 1.076 148 Y CA -1.146 57.010 58.100 0.092 0.000 1.115 148 Y CB 1.631 40.205 38.460 0.190 0.000 1.235 148 Y HN 0.531 nan 8.280 nan 0.000 0.468 149 N N 1.360 119.974 118.700 -0.142 0.000 2.537 149 N HA 0.292 5.039 4.740 0.011 0.000 0.281 149 N C -2.398 172.732 175.510 -0.633 0.000 1.097 149 N CA -0.887 52.069 53.050 -0.157 0.000 0.964 149 N CB 0.763 39.289 38.487 0.065 0.000 1.588 149 N HN 0.542 nan 8.380 nan 0.000 0.511 150 Y N 1.604 121.929 120.300 0.041 0.000 2.386 150 Y HA 0.359 4.915 4.550 0.012 0.000 0.334 150 Y C -0.179 175.713 175.900 -0.012 0.000 1.002 150 Y CA -0.655 57.427 58.100 -0.030 0.000 1.068 150 Y CB 1.671 40.110 38.460 -0.035 0.000 1.203 150 Y HN 0.562 nan 8.280 nan 0.000 0.443 151 D N -0.802 119.651 120.400 0.088 0.000 3.344 151 D HA 0.470 5.117 4.640 0.011 0.000 0.308 151 D C 0.543 176.881 176.300 0.065 0.000 1.356 151 D CA -0.134 53.910 54.000 0.075 0.000 0.998 151 D CB -0.160 40.681 40.800 0.069 0.000 1.370 151 D HN 0.760 nan 8.370 nan 0.000 0.610 152 F N -1.128 118.860 119.950 0.064 0.000 3.093 152 F HA 0.249 4.782 4.527 0.011 0.000 0.287 152 F C 1.151 176.980 175.800 0.049 0.000 0.882 152 F CA 1.508 59.546 58.000 0.063 0.000 1.063 152 F CB -2.556 36.493 39.000 0.083 0.000 1.097 152 F HN 1.935 nan 8.300 nan 0.000 0.604 157 R N 2.106 122.490 120.500 -0.193 0.000 2.531 157 R HA 0.463 4.810 4.340 0.011 0.000 0.273 157 R C 0.216 176.422 176.300 -0.157 0.000 1.070 157 R CA -0.734 55.266 56.100 -0.167 0.000 1.112 157 R CB 0.720 30.893 30.300 -0.213 0.000 1.049 157 R HN 0.425 nan 8.270 nan 0.000 0.508 158 E N 1.358 121.490 120.200 -0.113 0.000 2.408 158 E HA 0.123 4.479 4.350 0.011 0.000 0.259 158 E C -1.027 175.509 176.600 -0.107 0.000 1.110 158 E CA -0.742 55.598 56.400 -0.099 0.000 0.929 158 E CB 1.037 30.698 29.700 -0.064 0.000 0.971 158 E HN 0.577 nan 8.360 nan 0.000 0.438 159 c N 3.238 121.776 118.600 -0.103 0.000 2.698 159 c HA 0.616 5.193 4.570 0.011 0.000 0.309 159 c C -2.516 171.550 174.090 -0.041 0.000 1.186 159 c CA -1.436 54.818 56.329 -0.125 0.000 1.474 159 c CB 0.735 43.112 42.510 -0.222 0.000 2.020 159 c HN 0.853 nan 8.230 nan 0.000 0.474 160 P HA 0.325 nan 4.420 nan 0.000 0.276 160 P C -0.983 176.414 177.300 0.162 0.000 1.244 160 P CA -0.225 62.946 63.100 0.118 0.000 0.801 160 P CB 0.467 32.275 31.700 0.181 0.000 1.006 161 K N 0.407 120.863 120.400 0.094 0.000 2.219 161 K HA 0.211 4.537 4.320 0.011 0.000 0.258 161 K C 0.030 176.672 176.600 0.070 0.000 1.008 161 K CA -0.403 55.925 56.287 0.069 0.000 0.928 161 K CB 0.253 32.768 32.500 0.024 0.000 0.983 161 K HN 0.474 nan 8.250 nan 0.000 0.484 162 c N 1.460 120.082 118.600 0.038 0.000 2.758 162 c HA 0.002 4.578 4.570 0.011 0.000 0.371 162 c C 0.993 175.105 174.090 0.036 0.000 1.342 162 c CA -0.332 56.001 56.329 0.006 0.000 2.257 162 c CB -0.690 41.819 42.510 -0.002 0.000 2.621 162 c HN 0.763 nan 8.230 nan 0.000 0.730 163 H N 0.484 119.535 119.070 -0.031 0.000 2.948 163 H HA 0.053 4.610 4.556 0.002 0.000 0.351 163 H C 1.185 176.507 175.328 -0.010 0.000 1.079 163 H CA 1.139 57.178 56.048 -0.014 0.000 1.407 163 H CB 0.487 30.243 29.762 -0.011 0.000 1.373 163 H HN 0.744 nan 8.280 nan 0.000 0.605 164 E N 2.092 121.859 120.200 -0.722 0.000 2.113 164 E HA -0.308 4.048 4.350 0.011 0.000 0.210 164 E C 1.745 178.184 176.600 -0.268 0.000 1.040 164 E CA 2.849 58.962 56.400 -0.479 0.000 0.847 164 E CB -0.590 28.799 29.700 -0.518 0.000 0.755 164 E HN 0.631 nan 8.360 nan 0.000 0.459 165 S N -1.056 114.521 115.700 -0.205 0.000 2.561 165 S HA 0.060 4.536 4.470 0.011 0.000 0.225 165 S C 0.811 175.445 174.600 0.057 0.000 0.977 165 S CA 0.203 58.420 58.200 0.029 0.000 0.926 165 S CB -0.800 62.513 63.200 0.189 0.000 0.769 165 S HN 0.317 nan 8.310 nan 0.000 0.533 166 c N 3.865 122.500 118.600 0.058 0.000 2.648 166 c HA 0.332 4.908 4.570 0.011 0.000 0.419 166 c C 2.445 176.534 174.090 -0.002 0.000 1.352 166 c CA 0.198 56.563 56.329 0.060 0.000 1.816 166 c CB 0.169 42.716 42.510 0.062 0.000 2.598 166 c HN 0.732 nan 8.230 nan 0.000 0.598 167 T N 0.075 114.634 114.554 0.009 0.000 2.951 167 T HA -0.051 4.305 4.350 0.011 0.000 0.268 167 T C 0.949 175.364 174.700 -0.475 0.000 1.073 167 T CA 1.356 63.346 62.100 -0.184 0.000 1.134 167 T CB -0.009 68.798 68.868 -0.101 0.000 0.884 167 T HN 0.855 nan 8.240 nan 0.000 0.479 168 H N -0.008 119.121 119.070 0.098 0.000 4.382 168 H HA 0.549 5.113 4.556 0.012 0.000 0.429 168 H C 0.904 176.264 175.328 0.053 0.000 1.194 168 H CA -0.486 55.617 56.048 0.092 0.000 0.703 168 H CB 0.163 30.046 29.762 0.201 0.000 1.005 168 H HN 0.359 nan 8.280 nan 0.000 0.764 169 G N 0.147 109.066 108.800 0.197 0.000 2.616 169 G HA2 0.450 4.416 3.960 0.011 0.000 0.268 169 G HA3 0.450 4.416 3.960 0.011 0.000 0.268 169 G C 0.161 175.013 174.900 -0.079 0.000 1.213 169 G CA 0.319 45.420 45.100 0.002 0.000 0.926 169 G HN 0.776 nan 8.290 nan 0.000 0.523 170 c N -3.266 115.236 118.600 -0.164 0.000 3.285 170 c HA 0.708 5.285 4.570 0.011 0.000 0.320 170 c C 0.222 174.147 174.090 -0.275 0.000 1.411 170 c CA -1.184 55.044 56.329 -0.168 0.000 1.429 170 c CB 0.471 42.918 42.510 -0.106 0.000 1.812 170 c HN 0.777 nan 8.230 nan 0.000 0.454 171 W N 0.805 122.033 121.300 -0.120 0.000 3.107 171 W HA 0.539 5.204 4.660 0.008 0.000 0.293 171 W C 1.174 177.638 176.519 -0.090 0.000 1.239 171 W CA 0.982 58.298 57.345 -0.047 0.000 1.653 171 W CB 0.381 29.834 29.460 -0.012 0.000 1.068 171 W HN 1.325 nan 8.180 nan 0.000 0.615 172 G N -0.288 108.432 108.800 -0.133 0.000 2.321 172 G HA2 0.184 4.151 3.960 0.011 0.000 0.296 172 G HA3 0.184 4.151 3.960 0.011 0.000 0.296 172 G C -1.374 173.388 174.900 -0.230 0.000 1.287 172 G CA -1.131 43.798 45.100 -0.284 0.000 0.846 172 G HN -0.133 nan 8.290 nan 0.000 0.508 173 E N -0.711 119.431 120.200 -0.096 0.000 2.425 173 E HA 0.457 4.814 4.350 0.011 0.000 0.258 173 E C 0.769 177.353 176.600 -0.026 0.000 1.151 173 E CA 1.425 57.812 56.400 -0.021 0.000 0.958 173 E CB 0.543 30.267 29.700 0.039 0.000 0.968 173 E HN 1.920 nan 8.360 nan 0.000 0.451 174 G N 1.527 110.305 108.800 -0.037 0.000 2.731 174 G HA2 -0.155 3.811 3.960 0.011 0.000 0.686 174 G HA3 -0.155 3.811 3.960 0.011 0.000 0.686 174 G C -1.964 172.765 174.900 -0.285 0.000 1.395 174 G CA -0.542 44.423 45.100 -0.225 0.000 0.870 174 G HN 0.446 nan 8.290 nan 0.000 0.591 175 P HA -0.031 nan 4.420 nan 0.000 0.222 175 P C 1.886 179.140 177.300 -0.076 0.000 1.147 175 P CA 2.463 65.416 63.100 -0.245 0.000 0.790 175 P CB -0.115 31.437 31.700 -0.246 0.000 0.780 176 K N 0.392 120.743 120.400 -0.081 0.000 2.211 176 K HA -0.096 4.230 4.320 0.011 0.000 0.203 176 K C 1.722 178.327 176.600 0.008 0.000 1.050 176 K CA 1.356 57.625 56.287 -0.030 0.000 0.945 176 K CB -1.487 30.991 32.500 -0.037 0.000 0.732 176 K HN 0.168 nan 8.250 nan 0.000 0.451 177 N N 0.030 118.742 118.700 0.021 0.000 2.398 177 N HA 0.048 4.794 4.740 0.011 0.000 0.188 177 N C -0.395 175.199 175.510 0.139 0.000 1.122 177 N CA 0.011 53.118 53.050 0.095 0.000 0.866 177 N CB -0.626 37.906 38.487 0.075 0.000 0.970 177 N HN 0.431 nan 8.380 nan 0.000 0.462 178 c N 2.004 120.656 118.600 0.088 0.000 2.648 178 c HA 0.042 4.619 4.570 0.011 0.000 0.415 178 c C 1.319 175.454 174.090 0.075 0.000 1.366 178 c CA -0.858 55.520 56.329 0.081 0.000 1.756 178 c CB -1.087 41.479 42.510 0.095 0.000 2.549 178 c HN 0.415 nan 8.230 nan 0.000 0.597 179 Q N 2.965 122.757 119.800 -0.012 0.000 2.263 179 Q HA 0.075 4.422 4.340 0.011 0.000 0.289 179 Q C -0.181 175.669 176.000 -0.249 0.000 1.061 179 Q CA 0.855 56.551 55.803 -0.177 0.000 0.927 179 Q CB 0.440 28.913 28.738 -0.443 0.000 1.154 179 Q HN 0.644 nan 8.270 nan 0.000 0.378 180 K N 2.817 123.071 120.400 -0.243 0.000 2.106 180 K HA 0.501 4.827 4.320 0.011 0.000 0.246 180 K C -1.145 175.188 176.600 -0.445 0.000 0.987 180 K CA -0.422 55.762 56.287 -0.171 0.000 0.904 180 K CB 1.007 33.507 32.500 -0.001 0.000 1.071 180 K HN 0.393 nan 8.250 nan 0.000 0.453 181 F N 0.023 119.994 119.950 0.035 0.000 2.556 181 F HA 0.241 4.774 4.527 0.009 0.000 0.314 181 F C 0.501 176.318 175.800 0.028 0.000 1.106 181 F CA -0.610 57.398 58.000 0.013 0.000 0.911 181 F CB 2.255 41.244 39.000 -0.019 0.000 1.190 181 F HN 0.614 nan 8.300 nan 0.000 0.448 182 S N 0.168 115.978 115.700 0.183 0.000 2.993 182 S HA 0.194 4.671 4.470 0.011 0.000 0.257 182 S C 0.473 175.138 174.600 0.110 0.000 0.997 182 S CA -0.345 57.933 58.200 0.131 0.000 1.191 182 S CB 0.237 63.501 63.200 0.108 0.000 1.143 182 S HN 0.748 nan 8.310 nan 0.000 0.655 183 K N 0.774 121.249 120.400 0.125 0.000 2.556 183 K HA 0.435 4.761 4.320 0.011 0.000 0.201 183 K C 1.184 177.831 176.600 0.079 0.000 1.423 183 K CA 0.099 56.442 56.287 0.093 0.000 1.010 183 K CB 0.075 32.631 32.500 0.093 0.000 1.409 183 K HN 0.309 nan 8.250 nan 0.000 0.538 184 L N 1.538 122.825 121.223 0.108 0.000 2.209 184 L HA 0.010 4.356 4.340 0.011 0.000 0.207 184 L C 2.062 178.917 176.870 -0.025 0.000 1.094 184 L CA 1.438 56.302 54.840 0.039 0.000 0.790 184 L CB -0.039 42.041 42.059 0.035 0.000 0.932 184 L HN 0.295 nan 8.230 nan 0.000 0.447 185 T N -3.669 110.880 114.554 -0.009 0.000 3.088 185 T HA 0.020 4.376 4.350 0.011 0.000 0.259 185 T C 0.940 175.628 174.700 -0.020 0.000 1.122 185 T CA -0.286 61.790 62.100 -0.040 0.000 1.095 185 T CB -0.840 68.016 68.868 -0.019 0.000 0.930 185 T HN 0.142 nan 8.240 nan 0.000 0.508 186 c N 3.707 122.304 118.600 -0.005 0.000 2.689 186 c HA 0.553 5.130 4.570 0.011 0.000 0.409 186 c C 1.618 175.692 174.090 -0.027 0.000 1.293 186 c CA -0.840 55.477 56.329 -0.021 0.000 2.136 186 c CB 0.117 42.620 42.510 -0.011 0.000 2.719 186 c HN 0.743 nan 8.230 nan 0.000 0.644 187 S N 2.740 118.419 115.700 -0.037 0.000 2.661 187 S HA 0.576 5.053 4.470 0.011 0.000 0.265 187 S C -2.310 172.275 174.600 -0.025 0.000 1.225 187 S CA -0.672 57.509 58.200 -0.031 0.000 0.986 187 S CB 0.089 63.267 63.200 -0.035 0.000 1.008 187 S HN 0.643 nan 8.310 nan 0.000 0.565 188 P HA 0.298 nan 4.420 nan 0.000 0.329 188 P C 0.270 177.556 177.300 -0.022 0.000 1.319 188 P CA -0.106 62.984 63.100 -0.017 0.000 0.742 188 P CB 0.041 31.733 31.700 -0.013 0.000 1.564 189 Q N -2.963 116.825 119.800 -0.020 0.000 2.281 189 Q HA -0.254 4.093 4.340 0.011 0.000 0.148 189 Q C 1.485 177.469 176.000 -0.026 0.000 1.069 189 Q CA 1.795 57.584 55.803 -0.024 0.000 1.297 189 Q CB -2.714 26.007 28.738 -0.028 0.000 1.268 189 Q HN 0.410 nan 8.270 nan 0.000 0.952 190 c N 0.594 119.180 118.600 -0.024 0.000 2.539 190 c HA 0.377 4.953 4.570 0.011 0.000 0.268 190 c C 1.647 175.733 174.090 -0.006 0.000 1.395 190 c CA 0.694 57.011 56.329 -0.019 0.000 1.757 190 c CB -1.063 41.436 42.510 -0.018 0.000 1.851 190 c HN 0.708 nan 8.230 nan 0.000 0.545 191 A N -0.392 122.425 122.820 -0.006 0.000 2.744 191 A HA -0.013 4.314 4.320 0.011 0.000 0.300 191 A C 1.580 179.170 177.584 0.011 0.000 1.512 191 A CA 1.434 53.472 52.037 0.002 0.000 0.851 191 A CB -1.714 17.287 19.000 0.001 0.000 0.987 191 A HN 1.826 nan 8.150 nan 0.000 0.507 192 G N -3.473 105.335 108.800 0.012 0.000 2.213 192 G HA2 0.129 4.096 3.960 0.011 0.000 0.236 192 G HA3 0.129 4.096 3.960 0.011 0.000 0.236 192 G C 1.630 176.549 174.900 0.033 0.000 0.991 192 G CA 0.920 46.034 45.100 0.022 0.000 0.629 192 G HN 2.382 nan 8.290 nan 0.000 0.517 193 G N -0.174 108.644 108.800 0.031 0.000 2.611 193 G HA2 0.531 4.497 3.960 0.011 0.000 0.273 193 G HA3 0.531 4.497 3.960 0.011 0.000 0.273 193 G C 0.456 175.385 174.900 0.048 0.000 1.305 193 G CA -0.182 44.944 45.100 0.044 0.000 1.010 193 G HN 0.584 nan 8.290 nan 0.000 0.509 194 R N -1.762 118.777 120.500 0.065 0.000 2.541 194 R HA 0.581 4.927 4.340 0.011 0.000 0.263 194 R C -0.179 176.161 176.300 0.066 0.000 1.112 194 R CA -0.134 56.010 56.100 0.073 0.000 1.170 194 R CB 0.783 31.139 30.300 0.093 0.000 1.167 194 R HN 0.798 nan 8.270 nan 0.000 0.582 195 c N -1.349 117.293 118.600 0.070 0.000 3.292 195 c HA 0.355 4.931 4.570 0.011 0.000 0.338 195 c C 0.215 174.352 174.090 0.079 0.000 1.323 195 c CA -1.072 55.275 56.329 0.030 0.000 1.232 195 c CB 0.162 42.626 42.510 -0.076 0.000 1.517 195 c HN 1.063 nan 8.230 nan 0.000 0.470 196 Y N 0.647 120.977 120.300 0.050 0.000 2.457 196 Y HA 0.650 5.206 4.550 0.010 0.000 0.263 196 Y C 0.601 176.529 175.900 0.047 0.000 1.164 196 Y CA 0.108 58.239 58.100 0.051 0.000 1.274 196 Y CB -0.125 38.364 38.460 0.049 0.000 1.097 196 Y HN 1.241 nan 8.280 nan 0.000 0.523 197 G N -0.212 108.414 108.800 -0.291 0.000 2.645 197 G HA2 0.423 4.390 3.960 0.011 0.000 0.292 197 G HA3 0.423 4.390 3.960 0.011 0.000 0.292 197 G C -2.632 172.175 174.900 -0.155 0.000 1.415 197 G CA -1.356 43.643 45.100 -0.169 0.000 0.785 197 G HN -0.236 nan 8.290 nan 0.000 0.483 198 P HA 0.149 nan 4.420 nan 0.000 0.215 198 P C 1.318 178.572 177.300 -0.077 0.000 1.157 198 P CA 1.720 64.783 63.100 -0.063 0.000 0.856 198 P CB -0.059 31.620 31.700 -0.034 0.000 0.786 199 K N 0.765 121.116 120.400 -0.083 0.000 2.285 199 K HA 0.156 4.482 4.320 0.011 0.000 0.255 199 K C -2.088 174.461 176.600 -0.085 0.000 1.000 199 K CA -0.776 55.469 56.287 -0.070 0.000 0.887 199 K CB -2.199 30.267 32.500 -0.056 0.000 0.997 199 K HN 0.075 nan 8.250 nan 0.000 0.510 200 P HA 0.154 nan 4.420 nan 0.000 0.330 200 P C 1.288 178.544 177.300 -0.074 0.000 1.377 200 P CA 1.294 64.358 63.100 -0.060 0.000 0.793 200 P CB -0.093 31.583 31.700 -0.040 0.000 1.813 201 R N -0.731 119.738 120.500 -0.052 0.000 3.361 201 R HA -0.299 4.048 4.340 0.011 0.000 0.238 201 R C 1.255 177.529 176.300 -0.044 0.000 0.840 201 R CA 2.661 58.739 56.100 -0.038 0.000 1.710 201 R CB -3.133 27.156 30.300 -0.018 0.000 1.549 201 R HN 0.840 nan 8.270 nan 0.000 0.547 202 E N -0.005 120.120 120.200 -0.126 0.000 2.320 202 E HA 0.334 4.691 4.350 0.011 0.000 0.234 202 E C -0.173 176.239 176.600 -0.313 0.000 1.290 202 E CA 0.137 56.369 56.400 -0.280 0.000 1.545 202 E CB -0.500 28.800 29.700 -0.666 0.000 1.379 202 E HN 0.590 nan 8.360 nan 0.000 0.437 203 c N 1.336 119.884 118.600 -0.087 0.000 2.293 203 c HA 0.239 4.816 4.570 0.011 0.000 0.380 203 c C 0.605 174.727 174.090 0.055 0.000 1.343 203 c CA -0.413 55.893 56.329 -0.038 0.000 1.754 203 c CB -2.450 40.038 42.510 -0.038 0.000 2.265 203 c HN 0.844 nan 8.230 nan 0.000 0.579 204 c N -0.559 118.147 118.600 0.177 0.000 0.168 204 c HA -0.215 4.362 4.570 0.011 0.000 0.017 204 c C 1.255 175.443 174.090 0.163 0.000 0.171 204 c CA 0.502 56.968 56.329 0.229 0.000 0.499 204 c CB -1.319 41.303 42.510 0.188 0.000 3.212 204 c HN 0.794 nan 8.230 nan 0.000 1.118 205 H N -1.267 117.851 119.070 0.081 0.000 2.839 205 H HA 0.517 5.079 4.556 0.011 0.000 0.211 205 H C 0.975 176.298 175.328 -0.009 0.000 1.535 205 H CA 0.823 56.878 56.048 0.011 0.000 1.621 205 H CB 0.076 29.846 29.762 0.013 0.000 1.522 205 H HN 0.460 nan 8.280 nan 0.000 0.873 206 L N -0.823 120.468 121.223 0.113 0.000 2.730 206 L HA 0.052 4.398 4.340 0.011 0.000 0.236 206 L C 1.463 178.520 176.870 0.311 0.000 1.061 206 L CA 0.559 55.454 54.840 0.091 0.000 0.898 206 L CB -0.251 41.744 42.059 -0.106 0.000 1.270 206 L HN 0.493 nan 8.230 nan 0.000 0.500 207 F N 0.675 120.842 119.950 0.361 0.000 2.365 207 F HA -0.047 4.487 4.527 0.011 0.000 0.300 207 F C 1.862 177.727 175.800 0.108 0.000 1.090 207 F CA -0.567 57.524 58.000 0.151 0.000 1.408 207 F CB -1.406 37.586 39.000 -0.012 0.000 1.060 207 F HN 0.040 nan 8.300 nan 0.000 0.534 208 c N 1.128 119.924 118.600 0.327 0.000 2.679 208 c HA 0.470 5.046 4.570 0.011 0.000 0.417 208 c C 0.814 175.009 174.090 0.176 0.000 1.302 208 c CA -0.528 55.936 56.329 0.224 0.000 1.973 208 c CB -0.812 41.823 42.510 0.209 0.000 2.715 208 c HN 0.384 nan 8.230 nan 0.000 0.628 209 A N 2.553 125.460 122.820 0.145 0.000 2.353 209 A HA 0.650 4.976 4.320 0.011 0.000 0.299 209 A C 0.611 178.254 177.584 0.098 0.000 1.089 209 A CA 0.378 52.481 52.037 0.110 0.000 0.736 209 A CB 0.731 19.784 19.000 0.089 0.000 1.195 209 A HN 2.116 nan 8.150 nan 0.000 0.447 210 G N 1.100 109.953 108.800 0.089 0.000 2.176 210 G HA2 0.330 4.297 3.960 0.011 0.000 0.253 210 G HA3 0.330 4.297 3.960 0.011 0.000 0.253 210 G C 1.647 176.601 174.900 0.090 0.000 0.979 210 G CA 0.868 46.015 45.100 0.079 0.000 0.641 210 G HN 3.147 nan 8.290 nan 0.000 0.530 211 G N -1.849 107.016 108.800 0.108 0.000 2.526 211 G HA2 0.435 4.402 3.960 0.011 0.000 0.250 211 G HA3 0.435 4.402 3.960 0.011 0.000 0.250 211 G C 0.446 175.425 174.900 0.133 0.000 1.289 211 G CA 0.824 45.997 45.100 0.122 0.000 0.947 211 G HN 2.634 nan 8.290 nan 0.000 0.517 212 c N -3.461 115.227 118.600 0.147 0.000 3.285 212 c HA 0.852 5.428 4.570 0.011 0.000 0.325 212 c C 1.094 175.244 174.090 0.101 0.000 1.304 212 c CA 0.589 56.997 56.329 0.132 0.000 1.319 212 c CB 1.180 43.786 42.510 0.160 0.000 1.640 212 c HN 1.790 nan 8.230 nan 0.000 0.477 213 T N -0.141 114.424 114.554 0.018 0.000 3.057 213 T HA 0.508 4.864 4.350 0.011 0.000 0.254 213 T C 0.715 175.272 174.700 -0.237 0.000 1.094 213 T CA 1.527 63.601 62.100 -0.044 0.000 1.088 213 T CB -0.452 68.405 68.868 -0.018 0.000 0.934 213 T HN 1.589 nan 8.240 nan 0.000 0.497 214 G N 0.187 108.766 108.800 -0.369 0.000 2.634 214 G HA2 0.442 4.408 3.960 0.011 0.000 0.309 214 G HA3 0.442 4.408 3.960 0.011 0.000 0.309 214 G C -2.367 172.175 174.900 -0.598 0.000 1.299 214 G CA -0.617 44.028 45.100 -0.760 0.000 0.798 214 G HN -0.250 nan 8.290 nan 0.000 0.490 215 P HA -0.032 nan 4.420 nan 0.000 0.218 215 P C 0.643 178.025 177.300 0.137 0.000 1.165 215 P CA 2.032 65.166 63.100 0.056 0.000 0.922 215 P CB 0.097 31.819 31.700 0.036 0.000 0.794 216 T N -5.900 108.713 114.554 0.098 0.000 2.907 216 T HA 0.443 4.800 4.350 0.011 0.000 0.344 216 T C 0.402 175.198 174.700 0.161 0.000 1.675 216 T CA 0.073 62.291 62.100 0.197 0.000 1.076 216 T CB 1.169 70.164 68.868 0.212 0.000 1.483 216 T HN 0.112 nan 8.240 nan 0.000 0.487 217 Q N 0.468 120.365 119.800 0.161 0.000 1.801 217 Q HA -0.437 3.909 4.340 0.011 0.000 0.175 217 Q C 1.832 177.826 176.000 -0.011 0.000 2.936 217 Q CA 4.335 60.105 55.803 -0.056 0.000 0.206 217 Q CB -2.576 26.088 28.738 -0.123 0.000 0.263 217 Q HN 1.838 nan 8.270 nan 0.000 0.367 218 K N 1.148 121.546 120.400 -0.003 0.000 2.555 218 K HA 0.146 4.473 4.320 0.011 0.000 0.193 218 K C 1.239 177.836 176.600 -0.004 0.000 1.032 218 K CA 1.439 57.714 56.287 -0.021 0.000 1.004 218 K CB -0.039 32.447 32.500 -0.023 0.000 0.804 218 K HN 0.868 nan 8.250 nan 0.000 0.496 219 D N -1.065 119.347 120.400 0.019 0.000 2.479 219 D HA 0.141 4.787 4.640 0.011 0.000 0.218 219 D C -0.321 176.010 176.300 0.052 0.000 1.177 219 D CA -0.340 53.669 54.000 0.015 0.000 0.830 219 D CB -0.726 40.059 40.800 -0.025 0.000 1.014 219 D HN 0.344 nan 8.370 nan 0.000 0.503 220 c N 1.553 120.203 118.600 0.084 0.000 2.644 220 c HA 0.135 4.711 4.570 0.011 0.000 0.417 220 c C 2.364 176.535 174.090 0.135 0.000 1.304 220 c CA -0.634 55.770 56.329 0.124 0.000 2.035 220 c CB 0.549 43.148 42.510 0.148 0.000 2.673 220 c HN 0.255 nan 8.230 nan 0.000 0.602 221 I N 1.629 122.276 120.570 0.128 0.000 2.202 221 I HA -0.042 4.134 4.170 0.011 0.000 0.242 221 I C 1.360 177.561 176.117 0.140 0.000 1.091 221 I CA 1.793 63.165 61.300 0.119 0.000 1.368 221 I CB -1.102 36.954 38.000 0.094 0.000 1.058 221 I HN 0.835 nan 8.210 nan 0.000 0.410 222 A N -0.991 121.916 122.820 0.145 0.000 2.534 222 A HA 0.603 4.930 4.320 0.011 0.000 0.300 222 A C -1.429 176.263 177.584 0.180 0.000 1.223 222 A CA -0.426 51.703 52.037 0.153 0.000 0.666 222 A CB 1.179 20.216 19.000 0.061 0.000 1.316 222 A HN 0.179 nan 8.150 nan 0.000 0.468 223 c N 0.144 118.843 118.600 0.165 0.000 2.498 223 c HA 0.503 5.079 4.570 0.011 0.000 0.316 223 c C 1.465 175.596 174.090 0.068 0.000 1.209 223 c CA -0.642 55.774 56.329 0.145 0.000 1.518 223 c CB 1.484 44.102 42.510 0.180 0.000 2.147 223 c HN 0.946 nan 8.230 nan 0.000 0.483 224 K N 1.246 121.690 120.400 0.073 0.000 2.217 224 K HA -0.071 4.256 4.320 0.011 0.000 0.202 224 K C 0.817 177.381 176.600 -0.060 0.000 1.051 224 K CA 1.320 57.627 56.287 0.033 0.000 0.952 224 K CB 0.063 32.623 32.500 0.100 0.000 0.736 224 K HN 0.810 nan 8.250 nan 0.000 0.453 225 N N -0.046 118.586 118.700 -0.113 0.000 2.996 225 N HA 0.103 4.850 4.740 0.011 0.000 0.312 225 N C -0.039 175.320 175.510 -0.251 0.000 1.362 225 N CA -0.515 52.401 53.050 -0.222 0.000 0.714 225 N CB -0.668 37.671 38.487 -0.248 0.000 1.171 225 N HN -0.230 nan 8.380 nan 0.000 0.478 226 F N -0.678 119.216 119.950 -0.094 0.000 2.389 226 F HA 0.357 4.891 4.527 0.011 0.000 0.337 226 F C 0.101 175.924 175.800 0.037 0.000 1.112 226 F CA -0.514 57.476 58.000 -0.017 0.000 1.192 226 F CB 0.456 39.432 39.000 -0.041 0.000 1.185 226 F HN 0.296 nan 8.300 nan 0.000 0.552 227 F N 2.967 122.968 119.950 0.085 0.000 2.444 227 F HA 0.421 4.954 4.527 0.011 0.000 0.342 227 F C -0.971 174.843 175.800 0.025 0.000 1.121 227 F CA -0.638 57.377 58.000 0.025 0.000 0.997 227 F CB 0.846 39.840 39.000 -0.011 0.000 1.130 227 F HN 0.341 nan 8.300 nan 0.000 0.454 228 D N 5.517 125.596 120.400 -0.535 0.000 2.473 228 D HA 0.171 4.818 4.640 0.011 0.000 0.253 228 D C -0.175 175.832 176.300 -0.488 0.000 1.233 228 D CA -0.128 53.660 54.000 -0.353 0.000 0.908 228 D CB 1.058 41.760 40.800 -0.165 0.000 1.170 228 D HN 0.791 nan 8.370 nan 0.000 0.558 229 E N 2.000 121.988 120.200 -0.354 0.000 2.312 229 E HA -0.278 4.079 4.350 0.011 0.000 0.232 229 E C 0.917 177.295 176.600 -0.369 0.000 1.355 229 E CA 1.037 57.287 56.400 -0.250 0.000 0.713 229 E CB -0.923 28.706 29.700 -0.119 0.000 1.178 229 E HN 0.828 nan 8.360 nan 0.000 0.378 230 G N -1.749 106.539 108.800 -0.854 0.000 2.296 230 G HA2 -0.196 3.771 3.960 0.011 0.000 0.188 230 G HA3 -0.196 3.771 3.960 0.011 0.000 0.188 230 G C 0.079 174.711 174.900 -0.448 0.000 1.000 230 G CA -0.174 44.592 45.100 -0.557 0.000 0.672 230 G HN 0.824 nan 8.290 nan 0.000 0.483 231 V N 0.062 119.696 119.914 -0.466 0.000 2.628 231 V HA 0.782 4.908 4.120 0.011 0.000 0.306 231 V C 0.336 176.299 176.094 -0.218 0.000 1.045 231 V CA -0.788 61.367 62.300 -0.242 0.000 0.905 231 V CB 1.659 33.394 31.823 -0.146 0.000 0.997 231 V HN 0.619 nan 8.190 nan 0.000 0.436 232 c N 5.979 124.527 118.600 -0.088 0.000 2.435 232 c HA 0.624 5.200 4.570 0.011 0.000 0.375 232 c C 0.387 174.427 174.090 -0.084 0.000 1.281 232 c CA -0.493 55.809 56.329 -0.045 0.000 1.963 232 c CB -0.594 41.940 42.510 0.040 0.000 2.490 232 c HN 0.977 nan 8.230 nan 0.000 0.557 233 K N 1.568 121.894 120.400 -0.124 0.000 2.385 233 K HA 0.301 4.628 4.320 0.011 0.000 0.248 233 K C 0.321 176.776 176.600 -0.242 0.000 0.955 233 K CA -0.567 55.630 56.287 -0.150 0.000 0.816 233 K CB 1.755 34.210 32.500 -0.075 0.000 1.250 233 K HN 0.509 nan 8.250 nan 0.000 0.434 234 E N 1.095 121.131 120.200 -0.274 0.000 2.347 234 E HA -0.069 4.288 4.350 0.011 0.000 0.196 234 E C -0.652 175.932 176.600 -0.026 0.000 1.008 234 E CA 1.288 57.561 56.400 -0.211 0.000 0.852 234 E CB 0.362 29.994 29.700 -0.114 0.000 0.783 234 E HN 0.470 nan 8.360 nan 0.000 0.505 235 E N -2.035 118.088 120.200 -0.127 0.000 2.401 235 E HA 0.307 4.664 4.350 0.011 0.000 0.280 235 E C -1.586 174.779 176.600 -0.391 0.000 1.039 235 E CA -0.618 55.554 56.400 -0.381 0.000 0.814 235 E CB 1.216 30.760 29.700 -0.261 0.000 1.275 235 E HN 0.013 nan 8.360 nan 0.000 0.448 236 c N 3.431 121.681 118.600 -0.584 0.000 2.601 236 c HA 0.370 4.946 4.570 0.011 0.000 0.409 236 c C -1.999 171.955 174.090 -0.227 0.000 1.293 236 c CA -1.169 54.962 56.329 -0.330 0.000 2.101 236 c CB -0.449 41.877 42.510 -0.307 0.000 2.639 236 c HN 0.473 nan 8.230 nan 0.000 0.592 237 P HA 0.077 nan 4.420 nan 0.000 0.255 237 P C -2.218 174.995 177.300 -0.144 0.000 1.173 237 P CA -0.383 62.642 63.100 -0.126 0.000 0.780 237 P CB -0.450 31.189 31.700 -0.102 0.000 0.758 238 P HA 0.083 nan 4.420 nan 0.000 0.271 238 P C 1.092 178.307 177.300 -0.141 0.000 1.233 238 P CA -0.058 62.962 63.100 -0.134 0.000 0.789 238 P CB 0.595 32.241 31.700 -0.090 0.000 0.951 239 M N -0.018 119.481 119.600 -0.169 0.000 2.419 239 M HA 0.006 4.492 4.480 0.011 0.000 0.264 239 M C 0.793 177.033 176.300 -0.100 0.000 1.082 239 M CA 1.519 56.708 55.300 -0.184 0.000 1.119 239 M CB -0.818 31.633 32.600 -0.249 0.000 1.398 239 M HN 0.387 nan 8.290 nan 0.000 0.453 240 R N -0.496 119.966 120.500 -0.063 0.000 2.673 240 R HA 0.478 4.825 4.340 0.011 0.000 0.281 240 R C -0.799 175.502 176.300 0.002 0.000 0.991 240 R CA -0.594 55.493 56.100 -0.021 0.000 0.896 240 R CB 2.320 32.622 30.300 0.003 0.000 1.201 240 R HN -0.084 nan 8.270 nan 0.000 0.457 241 K N 1.424 121.834 120.400 0.017 0.000 2.159 241 K HA 0.259 4.586 4.320 0.011 0.000 0.266 241 K C -1.336 175.323 176.600 0.099 0.000 0.975 241 K CA -0.670 55.642 56.287 0.042 0.000 0.865 241 K CB 1.159 33.664 32.500 0.008 0.000 1.087 241 K HN 0.451 nan 8.250 nan 0.000 0.446 242 Y N 3.375 123.668 120.300 -0.011 0.000 2.383 242 Y HA 0.151 4.707 4.550 0.011 0.000 0.344 242 Y C -0.287 175.614 175.900 0.001 0.000 0.986 242 Y CA -0.833 57.270 58.100 0.005 0.000 1.175 242 Y CB 0.470 38.940 38.460 0.018 0.000 1.152 242 Y HN 0.489 nan 8.280 nan 0.000 0.511 243 N N 8.999 127.436 118.700 -0.439 0.000 2.439 243 N HA 0.163 4.910 4.740 0.011 0.000 0.243 243 N C -2.082 172.957 175.510 -0.784 0.000 1.088 243 N CA -2.109 50.668 53.050 -0.455 0.000 0.940 243 N CB 1.188 39.505 38.487 -0.284 0.000 1.180 243 N HN 0.448 nan 8.380 nan 0.000 0.505 244 P HA -0.003 nan 4.420 nan 0.000 0.234 244 P C 0.688 177.712 177.300 -0.461 0.000 1.167 244 P CA 0.789 63.599 63.100 -0.485 0.000 0.763 244 P CB 0.489 32.124 31.700 -0.108 0.000 0.835 245 T N -1.527 112.732 114.554 -0.491 0.000 2.983 245 T HA 0.009 4.365 4.350 0.011 0.000 0.250 245 T C 1.722 175.987 174.700 -0.725 0.000 1.037 245 T CA 1.394 63.198 62.100 -0.493 0.000 1.142 245 T CB -0.507 68.193 68.868 -0.280 0.000 0.876 245 T HN 0.098 nan 8.240 nan 0.000 0.455 246 T N 0.438 114.646 114.554 -0.577 0.000 3.044 246 T HA 0.162 4.519 4.350 0.011 0.000 0.250 246 T C -0.310 174.203 174.700 -0.312 0.000 1.081 246 T CA -0.313 61.555 62.100 -0.386 0.000 1.040 246 T CB -0.274 68.456 68.868 -0.230 0.000 0.962 246 T HN 0.536 nan 8.240 nan 0.000 0.506 247 Y N 0.224 120.428 120.300 -0.160 0.000 3.078 247 Y HA -0.169 4.388 4.550 0.011 0.000 0.202 247 Y C -0.375 175.526 175.900 0.002 0.000 1.322 247 Y CA -0.726 57.334 58.100 -0.067 0.000 1.118 247 Y CB -2.290 36.206 38.460 0.060 0.000 1.343 247 Y HN 0.003 nan 8.280 nan 0.000 0.499 248 V N 1.758 121.666 119.914 -0.010 0.000 2.709 248 V HA 0.346 4.472 4.120 0.011 0.000 0.308 248 V C 0.177 176.324 176.094 0.088 0.000 1.062 248 V CA -1.101 61.232 62.300 0.055 0.000 0.901 248 V CB 2.243 34.062 31.823 -0.007 0.000 1.003 248 V HN 0.234 nan 8.190 nan 0.000 0.425 249 L N 4.263 125.585 121.223 0.164 0.000 2.356 249 L HA 0.328 4.675 4.340 0.011 0.000 0.282 249 L C 0.462 177.368 176.870 0.061 0.000 1.132 249 L CA -0.046 54.882 54.840 0.146 0.000 0.923 249 L CB 0.119 42.256 42.059 0.130 0.000 1.278 249 L HN 0.685 nan 8.230 nan 0.000 0.436 250 E N 1.563 121.780 120.200 0.029 0.000 2.360 250 E HA 0.106 4.462 4.350 0.011 0.000 0.269 250 E C 0.373 176.973 176.600 0.001 0.000 1.022 250 E CA -0.268 56.134 56.400 0.003 0.000 0.887 250 E CB 0.764 30.454 29.700 -0.017 0.000 0.990 250 E HN 0.475 nan 8.360 nan 0.000 0.426 251 T N 1.018 115.569 114.554 -0.005 0.000 2.918 251 T HA 0.097 4.453 4.350 0.011 0.000 0.302 251 T C 0.151 174.836 174.700 -0.025 0.000 1.045 251 T CA -0.910 61.181 62.100 -0.015 0.000 1.114 251 T CB 0.773 69.633 68.868 -0.012 0.000 0.965 251 T HN 0.278 nan 8.240 nan 0.000 0.540 252 N N 3.157 121.833 118.700 -0.040 0.000 2.424 252 N HA 0.345 5.092 4.740 0.011 0.000 0.271 252 N C -1.540 173.940 175.510 -0.049 0.000 0.985 252 N CA -2.588 50.434 53.050 -0.046 0.000 0.921 252 N CB 1.725 40.178 38.487 -0.058 0.000 1.149 252 N HN 0.400 nan 8.380 nan 0.000 0.492 253 P HA 0.014 nan 4.420 nan 0.000 0.229 253 P C -0.235 177.043 177.300 -0.037 0.000 1.160 253 P CA 1.014 64.095 63.100 -0.031 0.000 0.777 253 P CB 0.462 32.148 31.700 -0.022 0.000 0.814 254 E N -0.033 120.140 120.200 -0.045 0.000 2.465 254 E HA 0.250 4.607 4.350 0.011 0.000 0.195 254 E C 1.099 177.656 176.600 -0.072 0.000 1.028 254 E CA -0.447 55.923 56.400 -0.050 0.000 0.899 254 E CB 0.154 29.827 29.700 -0.045 0.000 1.032 254 E HN 0.157 nan 8.360 nan 0.000 0.468 255 G N 1.425 110.169 108.800 -0.092 0.000 2.569 255 G HA2 0.276 4.243 3.960 0.011 0.000 0.249 255 G HA3 0.276 4.243 3.960 0.011 0.000 0.249 255 G C -0.245 174.552 174.900 -0.173 0.000 1.216 255 G CA -0.150 44.865 45.100 -0.141 0.000 0.845 255 G HN -0.040 nan 8.290 nan 0.000 0.568 256 K N -0.604 119.661 120.400 -0.224 0.000 2.555 256 K HA 0.301 4.627 4.320 0.011 0.000 0.279 256 K C -1.648 174.792 176.600 -0.267 0.000 0.986 256 K CA -0.766 55.406 56.287 -0.192 0.000 0.880 256 K CB 1.993 34.456 32.500 -0.061 0.000 1.474 256 K HN 0.502 nan 8.250 nan 0.000 0.433 257 Y N 0.394 120.695 120.300 0.002 0.000 2.334 257 Y HA 0.409 4.965 4.550 0.011 0.000 0.328 257 Y C 0.385 176.321 175.900 0.060 0.000 1.130 257 Y CA -0.746 57.364 58.100 0.017 0.000 1.163 257 Y CB 1.538 40.012 38.460 0.024 0.000 1.207 257 Y HN 0.573 nan 8.280 nan 0.000 0.471 258 A N 3.376 126.326 122.820 0.216 0.000 2.347 258 A HA 0.266 4.592 4.320 0.011 0.000 0.287 258 A C -1.478 176.312 177.584 0.343 0.000 1.199 258 A CA -0.207 51.986 52.037 0.260 0.000 0.851 258 A CB -0.611 18.506 19.000 0.196 0.000 1.118 258 A HN 0.637 nan 8.150 nan 0.000 0.525 259 Y N 3.626 124.049 120.300 0.204 0.000 2.555 259 Y HA 0.491 5.047 4.550 0.011 0.000 0.326 259 Y C 0.711 176.703 175.900 0.154 0.000 0.984 259 Y CA -0.087 58.096 58.100 0.138 0.000 1.298 259 Y CB 0.241 38.755 38.460 0.091 0.000 1.094 259 Y HN 1.571 nan 8.280 nan 0.000 0.500 260 G N 3.476 112.262 108.800 -0.025 0.000 2.566 260 G HA2 -0.233 3.733 3.960 0.011 0.000 0.280 260 G HA3 -0.233 3.733 3.960 0.011 0.000 0.280 260 G C 0.462 175.291 174.900 -0.117 0.000 1.225 260 G CA 0.127 45.141 45.100 -0.144 0.000 0.966 260 G HN 1.588 nan 8.290 nan 0.000 0.560 261 A N -0.025 122.653 122.820 -0.236 0.000 2.543 261 A HA 0.591 4.917 4.320 0.011 0.000 0.258 261 A C 0.818 178.360 177.584 -0.070 0.000 1.391 261 A CA 1.666 53.466 52.037 -0.396 0.000 1.066 261 A CB -0.493 18.306 19.000 -0.333 0.000 0.972 261 A HN 1.198 nan 8.150 nan 0.000 0.560 262 T N -0.405 114.208 114.554 0.098 0.000 2.876 262 T HA 0.431 4.787 4.350 0.011 0.000 0.289 262 T C -0.685 174.207 174.700 0.321 0.000 1.014 262 T CA -0.300 61.916 62.100 0.193 0.000 0.986 262 T CB 1.235 70.111 68.868 0.012 0.000 1.021 262 T HN 0.272 nan 8.240 nan 0.000 0.458 263 c N 2.742 121.508 118.600 0.277 0.000 2.355 263 c HA 0.902 5.478 4.570 0.011 0.000 0.332 263 c C -0.081 174.104 174.090 0.159 0.000 1.255 263 c CA -0.634 55.806 56.329 0.186 0.000 1.792 263 c CB 0.539 43.100 42.510 0.085 0.000 2.300 263 c HN 0.696 nan 8.230 nan 0.000 0.515 264 V N 3.562 123.576 119.914 0.166 0.000 2.932 264 V HA 0.326 4.452 4.120 0.011 0.000 0.307 264 V C 0.512 176.714 176.094 0.180 0.000 1.147 264 V CA -0.473 61.926 62.300 0.164 0.000 0.951 264 V CB 2.282 34.228 31.823 0.205 0.000 1.031 264 V HN 0.929 nan 8.190 nan 0.000 0.426 265 K N 1.724 122.204 120.400 0.133 0.000 2.148 265 K HA 0.076 4.402 4.320 0.011 0.000 0.204 265 K C 0.162 176.908 176.600 0.244 0.000 1.050 265 K CA 1.033 57.409 56.287 0.148 0.000 0.942 265 K CB 0.350 32.899 32.500 0.082 0.000 0.724 265 K HN 0.620 nan 8.250 nan 0.000 0.446 266 E N -0.816 119.469 120.200 0.143 0.000 2.331 266 E HA 0.182 4.539 4.350 0.011 0.000 0.275 266 E C -1.401 175.121 176.600 -0.131 0.000 0.895 266 E CA -0.606 55.794 56.400 -0.001 0.000 0.753 266 E CB 2.278 31.964 29.700 -0.024 0.000 1.216 266 E HN 0.007 nan 8.360 nan 0.000 0.434 267 c N 4.284 122.684 118.600 -0.333 0.000 2.653 267 c HA 0.199 4.775 4.570 0.011 0.000 0.421 267 c C -1.751 172.156 174.090 -0.305 0.000 1.334 267 c CA -1.057 55.073 56.329 -0.330 0.000 1.885 267 c CB -0.987 41.291 42.510 -0.387 0.000 2.645 267 c HN 0.507 nan 8.230 nan 0.000 0.601 268 P HA 0.077 nan 4.420 nan 0.000 0.267 268 P C 0.831 177.979 177.300 -0.254 0.000 1.200 268 P CA 0.487 63.401 63.100 -0.310 0.000 0.772 268 P CB 0.403 31.846 31.700 -0.428 0.000 0.855 269 G N 1.730 110.466 108.800 -0.107 0.000 2.499 269 G HA2 -0.266 3.700 3.960 0.011 0.000 0.221 269 G HA3 -0.266 3.700 3.960 0.011 0.000 0.221 269 G C 1.270 176.150 174.900 -0.033 0.000 1.109 269 G CA 0.602 45.664 45.100 -0.063 0.000 0.749 269 G HN 0.817 nan 8.290 nan 0.000 0.568 270 H N -0.721 118.301 119.070 -0.081 0.000 2.556 270 H HA 0.303 4.866 4.556 0.011 0.000 0.268 270 H C 0.453 175.753 175.328 -0.047 0.000 0.996 270 H CA -0.002 56.021 56.048 -0.042 0.000 1.157 270 H CB -0.129 29.628 29.762 -0.009 0.000 1.355 270 H HN 0.217 nan 8.280 nan 0.000 0.597 271 L N 0.873 121.831 121.223 -0.441 0.000 2.309 271 L HA 0.453 4.800 4.340 0.011 0.000 0.261 271 L C -0.442 176.290 176.870 -0.230 0.000 1.021 271 L CA -1.187 53.453 54.840 -0.333 0.000 0.823 271 L CB 2.587 44.406 42.059 -0.401 0.000 1.366 271 L HN -0.020 nan 8.230 nan 0.000 0.423 272 L N 0.452 121.573 121.223 -0.169 0.000 2.331 272 L HA 0.566 4.913 4.340 0.011 0.000 0.268 272 L C -0.197 176.585 176.870 -0.148 0.000 1.015 272 L CA -0.798 53.952 54.840 -0.152 0.000 0.807 272 L CB 1.415 43.404 42.059 -0.116 0.000 1.293 272 L HN 0.447 nan 8.230 nan 0.000 0.451 273 R N 0.871 121.281 120.500 -0.151 0.000 2.207 273 R HA 0.289 4.636 4.340 0.011 0.000 0.334 273 R C -1.336 174.945 176.300 -0.032 0.000 1.013 273 R CA -0.449 55.566 56.100 -0.142 0.000 0.858 273 R CB 0.864 31.036 30.300 -0.213 0.000 1.094 273 R HN 0.406 nan 8.270 nan 0.000 0.457 274 D N 3.438 123.850 120.400 0.020 0.000 2.542 274 D HA 0.162 4.809 4.640 0.011 0.000 0.252 274 D C 0.119 176.465 176.300 0.076 0.000 1.222 274 D CA -0.227 53.795 54.000 0.037 0.000 0.895 274 D CB 0.511 41.324 40.800 0.020 0.000 1.207 274 D HN 0.477 nan 8.370 nan 0.000 0.558 275 N N 2.491 121.238 118.700 0.077 0.000 1.293 275 N HA -0.252 4.495 4.740 0.011 0.000 0.140 275 N C 0.893 176.476 175.510 0.122 0.000 0.753 275 N CA 2.289 55.382 53.050 0.072 0.000 0.979 275 N CB -1.246 37.265 38.487 0.039 0.000 1.228 275 N HN 0.542 nan 8.380 nan 0.000 0.509 276 G N -0.137 108.708 108.800 0.075 0.000 3.284 276 G HA2 0.576 4.543 3.960 0.011 0.000 0.236 276 G HA3 0.576 4.543 3.960 0.011 0.000 0.236 276 G C 0.053 175.069 174.900 0.193 0.000 1.158 276 G CA 0.973 46.111 45.100 0.063 0.000 0.774 276 G HN 0.750 nan 8.290 nan 0.000 0.545 277 A N -0.650 122.290 122.820 0.201 0.000 2.355 277 A HA 0.607 4.933 4.320 0.011 0.000 0.324 277 A C -0.465 177.204 177.584 0.140 0.000 1.117 277 A CA -0.514 51.629 52.037 0.175 0.000 0.785 277 A CB 1.162 20.233 19.000 0.119 0.000 1.254 277 A HN 0.197 nan 8.150 nan 0.000 0.453 278 c N 2.193 120.871 118.600 0.130 0.000 2.325 278 c HA 0.609 5.186 4.570 0.011 0.000 0.347 278 c C 0.632 174.754 174.090 0.053 0.000 1.263 278 c CA -0.472 55.880 56.329 0.037 0.000 1.806 278 c CB -0.840 41.700 42.510 0.050 0.000 2.405 278 c HN 0.782 nan 8.230 nan 0.000 0.537 279 V N 2.604 122.515 119.914 -0.004 0.000 3.074 279 V HA 0.634 4.761 4.120 0.011 0.000 0.314 279 V C 0.590 176.673 176.094 -0.019 0.000 1.117 279 V CA -0.885 61.421 62.300 0.010 0.000 1.014 279 V CB 1.773 33.604 31.823 0.013 0.000 1.057 279 V HN 0.801 nan 8.190 nan 0.000 0.438 280 R N 0.899 121.404 120.500 0.008 0.000 2.080 280 R HA 0.315 4.661 4.340 0.011 0.000 0.222 280 R C 0.719 177.015 176.300 -0.007 0.000 1.107 280 R CA 1.179 57.285 56.100 0.010 0.000 0.980 280 R CB 0.162 30.488 30.300 0.044 0.000 0.879 280 R HN 0.877 nan 8.270 nan 0.000 0.439 281 S N -1.397 114.300 115.700 -0.005 0.000 2.599 281 S HA 0.396 4.872 4.470 0.011 0.000 0.287 281 S C -1.036 173.555 174.600 -0.015 0.000 1.105 281 S CA -0.944 57.248 58.200 -0.014 0.000 0.899 281 S CB 1.971 65.168 63.200 -0.004 0.000 1.100 281 S HN 0.244 nan 8.310 nan 0.000 0.482 282 c N 3.792 122.380 118.600 -0.020 0.000 2.605 282 c HA 0.442 5.019 4.570 0.011 0.000 0.404 282 c C -1.731 172.355 174.090 -0.007 0.000 1.284 282 c CA -1.006 55.314 56.329 -0.014 0.000 2.199 282 c CB -0.493 42.006 42.510 -0.017 0.000 2.647 282 c HN 0.608 nan 8.230 nan 0.000 0.604 283 P HA 0.109 nan 4.420 nan 0.000 0.272 283 P C 0.300 177.597 177.300 -0.005 0.000 1.240 283 P CA -0.058 63.041 63.100 -0.002 0.000 0.791 283 P CB 0.378 32.078 31.700 -0.000 0.000 0.978 284 Q N 1.151 120.947 119.800 -0.006 0.000 2.156 284 Q HA -0.261 4.085 4.340 0.011 0.000 0.211 284 Q C 1.055 177.051 176.000 -0.006 0.000 0.995 284 Q CA 2.270 58.068 55.803 -0.008 0.000 0.877 284 Q CB -0.923 27.810 28.738 -0.009 0.000 0.920 284 Q HN 0.528 nan 8.270 nan 0.000 0.416 285 D N -0.361 120.036 120.400 -0.005 0.000 2.350 285 D HA 0.032 4.678 4.640 0.011 0.000 0.213 285 D C 0.250 176.549 176.300 -0.003 0.000 1.031 285 D CA 0.236 54.233 54.000 -0.004 0.000 0.861 285 D CB 0.187 40.985 40.800 -0.004 0.000 0.926 285 D HN 0.107 nan 8.370 nan 0.000 0.520 286 K N 0.399 120.797 120.400 -0.003 0.000 2.210 286 K HA 0.655 4.982 4.320 0.011 0.000 0.236 286 K C 0.489 177.087 176.600 -0.003 0.000 1.016 286 K CA -0.598 55.688 56.287 -0.002 0.000 0.913 286 K CB 1.803 34.301 32.500 -0.003 0.000 1.141 286 K HN 0.154 nan 8.250 nan 0.000 0.462 287 M N -1.377 118.222 119.600 -0.003 0.000 2.755 287 M HA 0.402 4.888 4.480 0.011 0.000 0.273 287 M C -1.137 175.157 176.300 -0.010 0.000 1.278 287 M CA -1.022 54.277 55.300 -0.003 0.000 0.819 287 M CB 1.566 34.169 32.600 0.005 0.000 1.694 287 M HN 0.201 nan 8.290 nan 0.000 0.460 288 D N 1.411 121.803 120.400 -0.015 0.000 2.295 288 D HA 0.364 5.010 4.640 0.011 0.000 0.248 288 D C -0.470 175.824 176.300 -0.008 0.000 1.154 288 D CA 0.098 54.080 54.000 -0.031 0.000 0.857 288 D CB 1.483 42.240 40.800 -0.070 0.000 1.117 288 D HN 0.625 nan 8.370 nan 0.000 0.468 289 K N 2.150 122.545 120.400 -0.010 0.000 3.590 289 K HA 0.421 4.747 4.320 0.011 0.000 0.170 289 K C 1.169 177.773 176.600 0.007 0.000 1.138 289 K CA 0.538 56.828 56.287 0.005 0.000 1.560 289 K CB -0.543 31.960 32.500 0.006 0.000 2.149 289 K HN 0.366 nan 8.250 nan 0.000 0.487 290 G N -0.641 108.160 108.800 0.002 0.000 3.882 290 G HA2 0.406 4.373 3.960 0.011 0.000 0.283 290 G HA3 0.406 4.373 3.960 0.011 0.000 0.283 290 G C 0.361 175.250 174.900 -0.019 0.000 1.283 290 G CA 0.070 45.172 45.100 0.004 0.000 1.402 290 G HN 0.730 nan 8.290 nan 0.000 0.618 291 G N -0.348 108.429 108.800 -0.038 0.000 2.132 291 G HA2 -0.218 3.749 3.960 0.011 0.000 0.228 291 G HA3 -0.218 3.749 3.960 0.011 0.000 0.228 291 G C -0.076 174.772 174.900 -0.086 0.000 1.000 291 G CA 0.333 45.385 45.100 -0.079 0.000 0.693 291 G HN 0.766 nan 8.290 nan 0.000 0.515 292 E N -0.694 119.472 120.200 -0.056 0.000 2.272 292 E HA 0.571 4.928 4.350 0.011 0.000 0.269 292 E C 0.071 176.654 176.600 -0.028 0.000 0.877 292 E CA -0.826 55.548 56.400 -0.043 0.000 0.755 292 E CB 1.237 30.925 29.700 -0.019 0.000 1.192 292 E HN 0.222 nan 8.360 nan 0.000 0.422 293 c N 3.478 122.064 118.600 -0.023 0.000 2.576 293 c HA 0.550 5.127 4.570 0.011 0.000 0.401 293 c C -0.308 173.781 174.090 -0.001 0.000 1.314 293 c CA -0.407 55.913 56.329 -0.014 0.000 1.855 293 c CB -0.591 41.912 42.510 -0.012 0.000 2.537 293 c HN 0.428 nan 8.230 nan 0.000 0.578 294 V N 5.848 125.762 119.914 -0.001 0.000 2.932 294 V HA 0.389 4.515 4.120 0.011 0.000 0.307 294 V C -2.358 173.738 176.094 0.003 0.000 1.147 294 V CA -1.409 60.893 62.300 0.004 0.000 0.951 294 V CB 2.402 34.228 31.823 0.006 0.000 1.031 294 V HN 0.601 nan 8.190 nan 0.000 0.426 295 P HA 0.144 nan 4.420 nan 0.000 0.266 295 P C -0.354 176.949 177.300 0.004 0.000 1.193 295 P CA 0.029 63.131 63.100 0.003 0.000 0.770 295 P CB 0.339 32.040 31.700 0.003 0.000 0.836 296 c N 2.049 120.651 118.600 0.003 0.000 2.638 296 c HA 0.232 4.809 4.570 0.011 0.000 0.348 296 c C 1.741 175.833 174.090 0.004 0.000 1.860 296 c CA 0.055 56.386 56.329 0.004 0.000 1.955 296 c CB -0.438 42.074 42.510 0.003 0.000 1.922 296 c HN 0.657 nan 8.230 nan 0.000 0.519 297 N N -0.628 118.075 118.700 0.004 0.000 2.262 297 N HA 0.356 5.103 4.740 0.011 0.000 0.145 297 N C 0.924 176.435 175.510 0.002 0.000 1.399 297 N CA 0.303 53.355 53.050 0.003 0.000 1.086 297 N CB -0.794 37.696 38.487 0.005 0.000 1.203 297 N HN 0.779 nan 8.380 nan 0.000 0.365 298 G N 1.270 110.071 108.800 0.002 0.000 2.332 298 G HA2 0.083 4.050 3.960 0.011 0.000 0.311 298 G HA3 0.083 4.050 3.960 0.011 0.000 0.311 298 G C -2.135 172.765 174.900 -0.001 0.000 1.392 298 G CA -0.300 44.800 45.100 0.000 0.000 1.110 298 G HN 0.149 nan 8.290 nan 0.000 0.594 299 P HA 0.080 nan 4.420 nan 0.000 0.264 299 P C 0.199 177.499 177.300 -0.000 0.000 1.179 299 P CA -0.151 62.948 63.100 -0.002 0.000 0.763 299 P CB 0.197 31.895 31.700 -0.004 0.000 0.806 300 c N 5.657 124.257 118.600 -0.000 0.000 2.679 300 c HA 0.110 4.687 4.570 0.011 0.000 0.417 300 c C -1.468 172.625 174.090 0.005 0.000 1.302 300 c CA -0.598 55.733 56.329 0.002 0.000 1.973 300 c CB -0.946 41.564 42.510 0.000 0.000 2.715 300 c HN 0.551 nan 8.230 nan 0.000 0.628 301 P HA 0.046 nan 4.420 nan 0.000 0.263 301 P C -0.622 176.687 177.300 0.015 0.000 1.195 301 P CA 0.154 63.263 63.100 0.015 0.000 0.762 301 P CB 0.304 32.018 31.700 0.024 0.000 0.799 302 K N 2.973 123.381 120.400 0.013 0.000 2.395 302 K HA 0.127 4.454 4.320 0.011 0.000 0.283 302 K C -0.003 176.610 176.600 0.023 0.000 1.068 302 K CA -0.008 56.284 56.287 0.008 0.000 1.039 302 K CB -0.191 32.310 32.500 0.001 0.000 0.924 302 K HN 0.551 nan 8.250 nan 0.000 0.468 303 T N 1.526 116.090 114.554 0.017 0.000 2.807 303 T HA 0.497 4.854 4.350 0.011 0.000 0.279 303 T C -0.271 174.436 174.700 0.012 0.000 0.993 303 T CA -0.921 61.198 62.100 0.032 0.000 0.970 303 T CB 0.760 69.645 68.868 0.028 0.000 0.950 303 T HN 0.499 nan 8.240 nan 0.000 0.441 304 c N 5.011 123.630 118.600 0.032 0.000 2.493 304 c HA 0.728 5.305 4.570 0.011 0.000 0.326 304 c C -2.223 171.862 174.090 -0.008 0.000 1.200 304 c CA -1.527 54.781 56.329 -0.035 0.000 1.739 304 c CB 1.439 43.885 42.510 -0.106 0.000 2.300 304 c HN 0.750 nan 8.230 nan 0.000 0.500 305 P HA 0.198 nan 4.420 nan 0.000 0.268 305 P C 0.225 177.537 177.300 0.019 0.000 1.205 305 P CA 0.635 63.715 63.100 -0.035 0.000 0.771 305 P CB 0.383 32.038 31.700 -0.076 0.000 0.858 306 G N 1.411 110.272 108.800 0.101 0.000 2.684 306 G HA2 0.436 4.403 3.960 0.011 0.000 0.255 306 G HA3 0.436 4.403 3.960 0.011 0.000 0.255 306 G C -0.261 174.716 174.900 0.128 0.000 1.219 306 G CA -0.325 44.893 45.100 0.197 0.000 0.901 306 G HN 0.526 nan 8.290 nan 0.000 0.548 307 V N -3.068 116.948 119.914 0.169 0.000 2.914 307 V HA 0.689 4.815 4.120 0.011 0.000 0.314 307 V C 1.083 177.183 176.094 0.011 0.000 1.084 307 V CA 0.149 62.478 62.300 0.048 0.000 0.963 307 V CB 1.244 33.075 31.823 0.013 0.000 1.025 307 V HN 0.911 nan 8.190 nan 0.000 0.432 308 T N 1.295 115.846 114.554 -0.006 0.000 2.904 308 T HA 0.094 4.451 4.350 0.011 0.000 0.267 308 T C 0.442 175.150 174.700 0.014 0.000 1.059 308 T CA 1.495 63.610 62.100 0.025 0.000 1.137 308 T CB -0.117 68.792 68.868 0.068 0.000 0.879 308 T HN 0.811 nan 8.240 nan 0.000 0.467 309 V N 2.119 121.985 119.914 -0.079 0.000 2.711 309 V HA 0.415 4.542 4.120 0.011 0.000 0.304 309 V C -0.409 175.524 176.094 -0.268 0.000 1.097 309 V CA -1.168 61.061 62.300 -0.119 0.000 0.906 309 V CB 1.993 33.778 31.823 -0.064 0.000 1.015 309 V HN 0.357 nan 8.190 nan 0.000 0.427 310 L N 6.478 127.579 121.223 -0.203 0.000 2.426 310 L HA 0.563 4.910 4.340 0.011 0.000 0.271 310 L C -0.152 176.553 176.870 -0.276 0.000 1.169 310 L CA 0.484 55.171 54.840 -0.254 0.000 0.836 310 L CB 0.560 42.517 42.059 -0.169 0.000 1.112 310 L HN 1.016 nan 8.230 nan 0.000 0.465 311 H N 1.948 120.858 119.070 -0.265 0.000 2.950 311 H HA 0.215 4.777 4.556 0.011 0.000 0.307 311 H C 0.052 175.252 175.328 -0.213 0.000 1.403 311 H CA -0.300 55.600 56.048 -0.246 0.000 1.145 311 H CB 1.072 30.666 29.762 -0.280 0.000 1.844 311 H HN 0.506 nan 8.280 nan 0.000 0.515 312 A N 0.497 123.400 122.820 0.139 0.000 2.032 312 A HA -0.109 4.218 4.320 0.011 0.000 0.221 312 A C 2.144 179.751 177.584 0.038 0.000 1.165 312 A CA 2.200 54.285 52.037 0.079 0.000 0.645 312 A CB -1.240 17.847 19.000 0.144 0.000 0.807 312 A HN 0.824 nan 8.150 nan 0.000 0.453 313 G N -0.190 108.650 108.800 0.067 0.000 2.603 313 G HA2 -0.032 3.934 3.960 0.011 0.000 0.214 313 G HA3 -0.032 3.934 3.960 0.011 0.000 0.214 313 G C 0.950 175.690 174.900 -0.267 0.000 1.140 313 G CA 0.974 45.925 45.100 -0.249 0.000 0.800 313 G HN 0.758 nan 8.290 nan 0.000 0.533 314 N N -0.396 118.031 118.700 -0.455 0.000 2.159 314 N HA 0.136 4.883 4.740 0.011 0.000 0.217 314 N C 1.480 176.875 175.510 -0.192 0.000 1.223 314 N CA -0.322 52.497 53.050 -0.385 0.000 0.896 314 N CB -0.137 38.021 38.487 -0.548 0.000 1.064 314 N HN 0.243 nan 8.380 nan 0.000 0.518 315 I N 0.625 121.108 120.570 -0.145 0.000 2.361 315 I HA -0.171 4.006 4.170 0.011 0.000 0.251 315 I C 0.474 176.573 176.117 -0.031 0.000 1.133 315 I CA 1.464 62.746 61.300 -0.029 0.000 1.413 315 I CB 0.080 38.010 38.000 -0.116 0.000 1.073 315 I HN -0.031 nan 8.210 nan 0.000 0.424 316 D N 0.056 120.400 120.400 -0.093 0.000 2.371 316 D HA -0.083 4.564 4.640 0.011 0.000 0.221 316 D C 2.286 178.504 176.300 -0.138 0.000 0.986 316 D CA 1.160 55.096 54.000 -0.107 0.000 0.899 316 D CB 0.026 40.772 40.800 -0.090 0.000 0.902 316 D HN 0.489 nan 8.370 nan 0.000 0.530 317 S N -0.500 115.075 115.700 -0.208 0.000 2.522 317 S HA -0.049 4.427 4.470 0.011 0.000 0.227 317 S C 1.398 175.723 174.600 -0.459 0.000 0.986 317 S CA 0.034 58.027 58.200 -0.345 0.000 0.929 317 S CB -0.530 62.393 63.200 -0.462 0.000 0.769 317 S HN 0.120 nan 8.310 nan 0.000 0.529 318 F N 1.492 121.321 119.950 -0.201 0.000 2.732 318 F HA 0.447 4.981 4.527 0.011 0.000 0.303 318 F C 1.085 176.746 175.800 -0.233 0.000 1.110 318 F CA -0.856 57.013 58.000 -0.219 0.000 1.355 318 F CB -0.070 38.713 39.000 -0.363 0.000 1.081 318 F HN 0.013 nan 8.300 nan 0.000 0.565 319 R N 2.139 122.591 120.500 -0.079 0.000 2.486 319 R HA -0.067 4.279 4.340 0.011 0.000 0.303 319 R C 0.586 176.852 176.300 -0.058 0.000 0.958 319 R CA 0.376 56.424 56.100 -0.087 0.000 1.077 319 R CB -0.757 29.491 30.300 -0.087 0.000 0.921 319 R HN 0.254 nan 8.270 nan 0.000 0.406 320 N N 1.257 119.928 118.700 -0.048 0.000 2.828 320 N HA -0.214 4.533 4.740 0.011 0.000 0.248 320 N C -0.822 174.691 175.510 0.004 0.000 1.044 320 N CA 1.245 54.281 53.050 -0.024 0.000 0.851 320 N CB -2.111 36.359 38.487 -0.027 0.000 1.136 320 N HN 0.579 nan 8.380 nan 0.000 0.572 321 c N 0.502 119.123 118.600 0.034 0.000 2.648 321 c HA 0.205 4.782 4.570 0.011 0.000 0.415 321 c C 2.215 176.359 174.090 0.091 0.000 1.366 321 c CA -0.262 56.116 56.329 0.081 0.000 1.756 321 c CB 0.244 42.858 42.510 0.173 0.000 2.549 321 c HN 0.374 nan 8.230 nan 0.000 0.597 322 T N 1.596 116.194 114.554 0.075 0.000 2.953 322 T HA 0.020 4.377 4.350 0.011 0.000 0.247 322 T C 0.639 175.398 174.700 0.100 0.000 1.029 322 T CA 0.841 62.986 62.100 0.074 0.000 1.144 322 T CB 0.134 69.031 68.868 0.048 0.000 0.870 322 T HN 0.698 nan 8.240 nan 0.000 0.446 323 V N 1.285 121.259 119.914 0.098 0.000 2.555 323 V HA 0.627 4.753 4.120 0.011 0.000 0.302 323 V C -1.137 175.039 176.094 0.138 0.000 1.038 323 V CA -1.140 61.228 62.300 0.114 0.000 0.887 323 V CB 1.343 33.223 31.823 0.095 0.000 0.991 323 V HN 0.276 nan 8.190 nan 0.000 0.434 324 I N 5.049 125.718 120.570 0.165 0.000 2.307 324 I HA 0.354 4.531 4.170 0.011 0.000 0.289 324 I C -0.411 175.781 176.117 0.125 0.000 1.021 324 I CA -0.241 61.177 61.300 0.196 0.000 1.224 324 I CB 1.343 39.495 38.000 0.255 0.000 1.376 324 I HN 0.656 nan 8.210 nan 0.000 0.470 325 D N 6.209 126.665 120.400 0.094 0.000 2.517 325 D HA 0.503 5.149 4.640 0.011 0.000 0.220 325 D C 0.275 176.596 176.300 0.035 0.000 1.158 325 D CA 0.558 54.589 54.000 0.050 0.000 0.992 325 D CB 0.239 41.055 40.800 0.027 0.000 1.058 325 D HN 0.793 nan 8.370 nan 0.000 0.516 326 G N 2.435 111.244 108.800 0.015 0.000 2.403 326 G HA2 -0.007 3.959 3.960 0.011 0.000 0.223 326 G HA3 -0.007 3.959 3.960 0.011 0.000 0.223 326 G C -1.141 173.684 174.900 -0.125 0.000 1.287 326 G CA -0.931 44.144 45.100 -0.041 0.000 0.982 326 G HN 0.445 nan 8.290 nan 0.000 0.471 327 N N -0.778 117.788 118.700 -0.223 0.000 2.457 327 N HA 0.772 5.519 4.740 0.011 0.000 0.290 327 N C -0.992 174.389 175.510 -0.216 0.000 1.232 327 N CA -0.847 51.948 53.050 -0.426 0.000 0.852 327 N CB 2.219 40.074 38.487 -1.053 0.000 1.313 327 N HN 0.397 nan 8.380 nan 0.000 0.522 328 I N 1.035 121.480 120.570 -0.208 0.000 2.478 328 I HA 0.333 4.509 4.170 0.011 0.000 0.287 328 I C -0.721 175.353 176.117 -0.071 0.000 1.042 328 I CA -0.394 60.808 61.300 -0.163 0.000 1.067 328 I CB 1.488 39.319 38.000 -0.282 0.000 1.233 328 I HN 0.471 nan 8.210 nan 0.000 0.431 329 R N 6.764 127.244 120.500 -0.033 0.000 2.409 329 R HA 0.645 4.992 4.340 0.011 0.000 0.313 329 R C -0.843 175.438 176.300 -0.032 0.000 0.953 329 R CA -0.686 55.433 56.100 0.032 0.000 0.849 329 R CB 2.297 32.656 30.300 0.100 0.000 1.171 329 R HN 0.485 nan 8.270 nan 0.000 0.458 330 I N 4.762 125.316 120.570 -0.027 0.000 2.328 330 I HA 0.234 4.410 4.170 0.011 0.000 0.287 330 I C -0.591 175.518 176.117 -0.014 0.000 1.012 330 I CA -0.692 60.551 61.300 -0.096 0.000 1.195 330 I CB 0.971 38.913 38.000 -0.097 0.000 1.350 330 I HN 0.233 nan 8.210 nan 0.000 0.464 331 L N 5.095 126.287 121.223 -0.051 0.000 2.271 331 L HA 0.423 4.769 4.340 0.011 0.000 0.265 331 L C 1.119 178.046 176.870 0.095 0.000 1.013 331 L CA -0.132 54.747 54.840 0.065 0.000 0.820 331 L CB 0.979 43.099 42.059 0.102 0.000 1.352 331 L HN 0.404 nan 8.230 nan 0.000 0.443 332 D N -0.448 120.059 120.400 0.179 0.000 2.116 332 D HA -0.186 4.461 4.640 0.011 0.000 0.193 332 D C 1.758 178.176 176.300 0.197 0.000 0.998 332 D CA 1.431 55.571 54.000 0.233 0.000 0.836 332 D CB 0.229 41.130 40.800 0.169 0.000 0.951 332 D HN 0.523 nan 8.370 nan 0.000 0.449 333 Q N 0.244 120.137 119.800 0.156 0.000 2.224 333 Q HA -0.083 4.264 4.340 0.011 0.000 0.203 333 Q C 1.993 178.110 176.000 0.195 0.000 0.970 333 Q CA 0.985 56.892 55.803 0.174 0.000 0.865 333 Q CB -1.354 27.490 28.738 0.176 0.000 0.922 333 Q HN 0.206 nan 8.270 nan 0.000 0.445 334 T N 1.581 116.176 114.554 0.069 0.000 2.624 334 T HA -0.166 4.190 4.350 0.011 0.000 0.268 334 T C 1.552 176.132 174.700 -0.201 0.000 1.041 334 T CA 1.999 64.001 62.100 -0.164 0.000 1.159 334 T CB -0.435 68.095 68.868 -0.563 0.000 0.863 334 T HN 0.350 nan 8.240 nan 0.000 0.434 335 F N 1.311 121.296 119.950 0.060 0.000 2.335 335 F HA 0.042 4.576 4.527 0.011 0.000 0.296 335 F C 2.812 178.679 175.800 0.110 0.000 1.091 335 F CA 0.722 58.760 58.000 0.064 0.000 1.399 335 F CB -0.258 38.788 39.000 0.077 0.000 1.067 335 F HN 0.174 nan 8.300 nan 0.000 0.520 336 S N -0.507 115.353 115.700 0.267 0.000 2.528 336 S HA 0.428 4.905 4.470 0.011 0.000 0.219 336 S C 1.005 175.686 174.600 0.134 0.000 0.985 336 S CA 0.324 58.633 58.200 0.183 0.000 0.914 336 S CB 0.037 63.319 63.200 0.137 0.000 0.776 336 S HN 0.460 nan 8.310 nan 0.000 0.526 337 G N 1.213 110.103 108.800 0.150 0.000 3.199 337 G HA2 0.004 3.970 3.960 0.011 0.000 0.680 337 G HA3 0.004 3.970 3.960 0.011 0.000 0.680 337 G C -0.745 174.237 174.900 0.136 0.000 1.197 337 G CA -0.797 44.387 45.100 0.139 0.000 1.143 337 G HN 0.448 nan 8.290 nan 0.000 0.492 338 F N 2.351 122.330 119.950 0.048 0.000 2.429 338 F HA 0.673 5.207 4.527 0.011 0.000 0.348 338 F C 0.405 176.199 175.800 -0.010 0.000 1.109 338 F CA -0.317 57.697 58.000 0.022 0.000 1.232 338 F CB 1.556 40.552 39.000 -0.006 0.000 1.157 338 F HN 0.595 nan 8.300 nan 0.000 0.564 339 Q N 4.702 123.973 119.800 -0.881 0.000 2.341 339 Q HA 0.250 4.597 4.340 0.011 0.000 0.268 339 Q C -1.619 173.947 176.000 -0.724 0.000 1.013 339 Q CA -0.688 54.757 55.803 -0.597 0.000 0.798 339 Q CB 0.981 29.486 28.738 -0.389 0.000 1.253 339 Q HN 0.523 nan 8.270 nan 0.000 0.457 340 D N 2.998 123.238 120.400 -0.267 0.000 2.382 340 D HA 0.148 4.794 4.640 0.011 0.000 0.259 340 D C -0.603 175.543 176.300 -0.256 0.000 1.224 340 D CA 0.289 54.255 54.000 -0.057 0.000 0.894 340 D CB 0.772 41.662 40.800 0.150 0.000 1.127 340 D HN 0.291 nan 8.370 nan 0.000 0.487 341 V N 3.755 123.591 119.914 -0.131 0.000 2.630 341 V HA 0.379 4.505 4.120 0.011 0.000 0.305 341 V C -0.131 176.011 176.094 0.081 0.000 1.046 341 V CA -0.824 61.406 62.300 -0.116 0.000 0.934 341 V CB 1.055 32.889 31.823 0.019 0.000 1.003 341 V HN 0.395 nan 8.190 nan 0.000 0.451 342 Y N 0.943 121.268 120.300 0.042 0.000 2.487 342 Y HA 0.524 5.080 4.550 0.011 0.000 0.337 342 Y C 1.538 177.382 175.900 -0.093 0.000 1.076 342 Y CA -0.797 57.302 58.100 -0.002 0.000 1.115 342 Y CB 1.879 40.337 38.460 -0.005 0.000 1.235 342 Y HN 0.719 nan 8.280 nan 0.000 0.468 343 A N 1.980 124.824 122.820 0.041 0.000 1.887 343 A HA -0.409 3.917 4.320 0.011 0.000 0.225 343 A C 1.717 179.089 177.584 -0.354 0.000 1.464 343 A CA 2.719 54.649 52.037 -0.177 0.000 0.717 343 A CB -1.300 17.631 19.000 -0.116 0.000 0.848 343 A HN 0.958 nan 8.150 nan 0.000 0.477 344 N N -1.463 117.158 118.700 -0.132 0.000 2.696 344 N HA -0.133 4.613 4.740 0.011 0.000 0.196 344 N C -0.242 175.282 175.510 0.023 0.000 1.220 344 N CA 1.072 54.078 53.050 -0.073 0.000 0.940 344 N CB -1.028 37.472 38.487 0.021 0.000 0.999 344 N HN 0.592 nan 8.380 nan 0.000 0.447 345 Y N -1.873 118.467 120.300 0.067 0.000 3.305 345 Y HA -0.249 4.308 4.550 0.011 0.000 0.212 345 Y C 0.068 175.959 175.900 -0.015 0.000 1.248 345 Y CA 0.509 58.620 58.100 0.017 0.000 1.359 345 Y CB -2.816 35.647 38.460 0.006 0.000 1.407 345 Y HN 0.066 nan 8.280 nan 0.000 0.572 346 T N 2.295 116.912 114.554 0.105 0.000 2.767 346 T HA 0.499 4.856 4.350 0.011 0.000 0.284 346 T C 0.662 175.220 174.700 -0.236 0.000 0.973 346 T CA -0.810 61.299 62.100 0.015 0.000 0.996 346 T CB 0.431 69.366 68.868 0.111 0.000 0.927 346 T HN 0.090 nan 8.240 nan 0.000 0.456 347 M N 3.589 123.053 119.600 -0.228 0.000 2.246 347 M HA 0.241 4.728 4.480 0.011 0.000 0.350 347 M C 1.141 177.148 176.300 -0.489 0.000 1.406 347 M CA -0.095 55.003 55.300 -0.337 0.000 1.089 347 M CB 0.105 32.586 32.600 -0.200 0.000 1.782 347 M HN 0.747 nan 8.290 nan 0.000 0.457 348 G N 4.568 112.952 108.800 -0.693 0.000 2.630 348 G HA2 0.557 4.524 3.960 0.011 0.000 0.223 348 G HA3 0.557 4.524 3.960 0.011 0.000 0.223 348 G C -2.683 172.079 174.900 -0.230 0.000 1.434 348 G CA -0.858 43.923 45.100 -0.532 0.000 1.057 348 G HN 0.380 nan 8.290 nan 0.000 0.570 349 P HA 0.323 nan 4.420 nan 0.000 0.272 349 P C -0.564 176.453 177.300 -0.471 0.000 1.240 349 P CA -0.167 62.760 63.100 -0.289 0.000 0.791 349 P CB 0.712 32.238 31.700 -0.290 0.000 0.978 350 R N 1.436 121.599 120.500 -0.563 0.000 2.561 350 R HA 0.450 4.797 4.340 0.011 0.000 0.297 350 R C -1.118 174.815 176.300 -0.612 0.000 0.969 350 R CA -0.588 55.221 56.100 -0.485 0.000 0.879 350 R CB 0.678 30.829 30.300 -0.248 0.000 1.178 350 R HN 0.386 nan 8.270 nan 0.000 0.445 351 Y N 3.713 123.998 120.300 -0.024 0.000 2.453 351 Y HA 0.346 4.902 4.550 0.011 0.000 0.326 351 Y C 0.943 176.860 175.900 0.028 0.000 1.186 351 Y CA -1.124 56.977 58.100 0.002 0.000 1.200 351 Y CB 0.985 39.431 38.460 -0.024 0.000 1.247 351 Y HN 0.473 nan 8.280 nan 0.000 0.482 352 I N 0.193 120.882 120.570 0.199 0.000 2.938 352 I HA 0.356 4.533 4.170 0.011 0.000 0.285 352 I C -2.547 173.656 176.117 0.144 0.000 1.182 352 I CA -2.108 59.269 61.300 0.128 0.000 1.388 352 I CB 0.191 38.254 38.000 0.105 0.000 1.390 352 I HN 0.272 nan 8.210 nan 0.000 0.600 353 P HA 0.080 nan 4.420 nan 0.000 0.268 353 P C -0.793 176.593 177.300 0.145 0.000 1.208 353 P CA -0.153 63.039 63.100 0.153 0.000 0.777 353 P CB 0.462 32.257 31.700 0.160 0.000 0.875 354 L N 2.703 124.016 121.223 0.149 0.000 2.264 354 L HA 0.291 4.637 4.340 0.011 0.000 0.289 354 L C -0.006 176.940 176.870 0.126 0.000 1.044 354 L CA -0.399 54.494 54.840 0.088 0.000 0.807 354 L CB 0.353 42.385 42.059 -0.045 0.000 1.192 354 L HN 0.193 nan 8.230 nan 0.000 0.425 355 D N 7.216 127.647 120.400 0.052 0.000 2.346 355 D HA 0.108 4.754 4.640 0.011 0.000 0.260 355 D C -1.697 174.568 176.300 -0.058 0.000 1.252 355 D CA -1.827 52.166 54.000 -0.011 0.000 0.895 355 D CB 1.524 42.333 40.800 0.014 0.000 1.097 355 D HN 0.375 nan 8.370 nan 0.000 0.489 356 P HA -0.188 nan 4.420 nan 0.000 0.218 356 P C 1.139 178.381 177.300 -0.098 0.000 1.146 356 P CA 0.944 63.995 63.100 -0.081 0.000 0.820 356 P CB 0.284 31.936 31.700 -0.079 0.000 0.778 357 E N -0.311 119.883 120.200 -0.009 0.000 2.097 357 E HA -0.241 4.116 4.350 0.011 0.000 0.196 357 E C 2.062 178.646 176.600 -0.027 0.000 1.000 357 E CA 1.027 57.458 56.400 0.051 0.000 0.804 357 E CB -0.143 29.583 29.700 0.044 0.000 0.740 357 E HN 0.212 nan 8.360 nan 0.000 0.454 358 R N 0.136 120.591 120.500 -0.075 0.000 2.200 358 R HA -0.140 4.207 4.340 0.011 0.000 0.234 358 R C 2.431 178.614 176.300 -0.194 0.000 1.127 358 R CA 0.662 56.696 56.100 -0.110 0.000 0.989 358 R CB -0.443 29.799 30.300 -0.096 0.000 0.869 358 R HN 0.309 nan 8.270 nan 0.000 0.459 359 L N 0.973 122.017 121.223 -0.298 0.000 2.349 359 L HA -0.178 4.168 4.340 0.011 0.000 0.220 359 L C 2.304 179.018 176.870 -0.260 0.000 1.130 359 L CA 0.906 55.508 54.840 -0.397 0.000 0.791 359 L CB -0.403 41.097 42.059 -0.931 0.000 0.918 359 L HN 0.111 nan 8.230 nan 0.000 0.444 360 E N 0.297 120.439 120.200 -0.096 0.000 2.333 360 E HA -0.213 4.144 4.350 0.011 0.000 0.200 360 E C 2.038 178.586 176.600 -0.086 0.000 1.010 360 E CA 0.868 57.321 56.400 0.089 0.000 0.841 360 E CB -0.352 29.409 29.700 0.103 0.000 0.757 360 E HN 0.244 nan 8.360 nan 0.000 0.508 361 V N -0.231 119.528 119.914 -0.258 0.000 2.660 361 V HA -0.230 3.896 4.120 0.011 0.000 0.257 361 V C 1.416 177.228 176.094 -0.470 0.000 1.088 361 V CA 1.713 63.783 62.300 -0.383 0.000 1.106 361 V CB -0.539 30.984 31.823 -0.499 0.000 0.686 361 V HN 0.385 nan 8.190 nan 0.000 0.481 362 F N 0.696 120.481 119.950 -0.275 0.000 2.748 362 F HA -0.011 4.523 4.527 0.011 0.000 0.299 362 F C 2.511 178.155 175.800 -0.260 0.000 1.154 362 F CA 0.804 58.572 58.000 -0.387 0.000 1.446 362 F CB -0.459 37.958 39.000 -0.971 0.000 1.112 362 F HN 0.335 nan 8.300 nan 0.000 0.584 363 S N -0.657 115.014 115.700 -0.048 0.000 2.440 363 S HA -0.229 4.248 4.470 0.011 0.000 0.240 363 S C 1.907 176.506 174.600 -0.002 0.000 1.014 363 S CA 1.607 59.795 58.200 -0.020 0.000 0.980 363 S CB -1.281 61.910 63.200 -0.016 0.000 0.775 363 S HN 0.502 nan 8.310 nan 0.000 0.499 364 T N -1.074 113.481 114.554 0.001 0.000 3.100 364 T HA 0.275 4.632 4.350 0.011 0.000 0.253 364 T C 0.512 175.246 174.700 0.057 0.000 1.118 364 T CA -0.155 61.956 62.100 0.019 0.000 1.058 364 T CB -0.490 68.383 68.868 0.007 0.000 0.953 364 T HN 0.175 nan 8.240 nan 0.000 0.515 365 V N 2.542 122.516 119.914 0.099 0.000 2.450 365 V HA 0.174 4.300 4.120 0.011 0.000 0.281 365 V C 1.129 177.299 176.094 0.127 0.000 1.019 365 V CA 0.219 62.614 62.300 0.157 0.000 1.062 365 V CB 0.682 32.674 31.823 0.281 0.000 0.979 365 V HN 0.445 nan 8.190 nan 0.000 0.477 366 K N 2.810 123.268 120.400 0.097 0.000 2.276 366 K HA 0.224 4.550 4.320 0.011 0.000 0.198 366 K C 0.252 176.888 176.600 0.060 0.000 1.052 366 K CA 0.490 56.816 56.287 0.065 0.000 0.984 366 K CB 0.493 33.021 32.500 0.046 0.000 0.836 366 K HN 0.714 nan 8.250 nan 0.000 0.490 367 E N 0.547 120.799 120.200 0.087 0.000 2.293 367 E HA 0.397 4.754 4.350 0.011 0.000 0.270 367 E C -1.172 175.495 176.600 0.112 0.000 0.879 367 E CA -0.515 55.936 56.400 0.085 0.000 0.756 367 E CB 2.772 32.563 29.700 0.153 0.000 1.208 367 E HN -0.037 nan 8.360 nan 0.000 0.428 368 I N 1.980 122.598 120.570 0.080 0.000 2.410 368 I HA 0.085 4.262 4.170 0.011 0.000 0.286 368 I C 1.329 177.532 176.117 0.143 0.000 1.009 368 I CA -0.222 61.126 61.300 0.080 0.000 1.111 368 I CB 1.751 39.747 38.000 -0.007 0.000 1.262 368 I HN 0.705 nan 8.210 nan 0.000 0.443 369 T N 1.364 116.013 114.554 0.160 0.000 2.951 369 T HA 0.042 4.399 4.350 0.011 0.000 0.268 369 T C 1.145 175.911 174.700 0.110 0.000 1.073 369 T CA 0.791 62.997 62.100 0.177 0.000 1.134 369 T CB 0.008 68.910 68.868 0.056 0.000 0.884 369 T HN 0.639 nan 8.240 nan 0.000 0.479 370 G N 0.918 109.731 108.800 0.022 0.000 3.411 370 G HA2 0.532 4.499 3.960 0.011 0.000 0.186 370 G HA3 0.532 4.499 3.960 0.011 0.000 0.186 370 G C -0.420 174.490 174.900 0.016 0.000 1.766 370 G CA -0.435 44.635 45.100 -0.049 0.000 0.971 370 G HN 0.627 nan 8.290 nan 0.000 0.590 371 Y N -1.834 118.474 120.300 0.014 0.000 2.630 371 Y HA 0.797 5.354 4.550 0.011 0.000 0.337 371 Y C -1.069 174.790 175.900 -0.067 0.000 1.051 371 Y CA -2.205 55.884 58.100 -0.018 0.000 1.121 371 Y CB 1.575 40.032 38.460 -0.006 0.000 1.299 371 Y HN 0.433 nan 8.280 nan 0.000 0.498 372 L N 2.677 124.017 121.223 0.194 0.000 2.349 372 L HA 0.530 4.877 4.340 0.011 0.000 0.278 372 L C -1.454 175.457 176.870 0.069 0.000 0.996 372 L CA -0.543 54.304 54.840 0.012 0.000 0.825 372 L CB 1.526 43.444 42.059 -0.234 0.000 1.243 372 L HN 0.933 nan 8.230 nan 0.000 0.412 373 N N 6.015 124.770 118.700 0.092 0.000 2.399 373 N HA 0.503 5.250 4.740 0.011 0.000 0.284 373 N C -1.705 173.839 175.510 0.057 0.000 1.025 373 N CA -0.630 52.462 53.050 0.069 0.000 0.885 373 N CB 1.272 39.834 38.487 0.125 0.000 1.339 373 N HN 0.502 nan 8.380 nan 0.000 0.487 374 I N 3.091 123.708 120.570 0.079 0.000 2.410 374 I HA 0.255 4.432 4.170 0.011 0.000 0.286 374 I C 0.302 176.540 176.117 0.201 0.000 1.009 374 I CA -0.269 61.134 61.300 0.172 0.000 1.111 374 I CB 1.539 39.675 38.000 0.225 0.000 1.262 374 I HN 0.744 nan 8.210 nan 0.000 0.443 375 E N 3.094 123.436 120.200 0.237 0.000 2.639 375 E HA 0.173 4.530 4.350 0.011 0.000 0.225 375 E C 1.002 177.788 176.600 0.309 0.000 0.921 375 E CA -0.181 56.354 56.400 0.225 0.000 1.184 375 E CB 1.482 31.270 29.700 0.147 0.000 1.160 375 E HN 0.731 nan 8.360 nan 0.000 0.547 376 G N 0.920 109.988 108.800 0.446 0.000 2.634 376 G HA2 0.254 4.220 3.960 0.011 0.000 0.255 376 G HA3 0.254 4.220 3.960 0.011 0.000 0.255 376 G C -0.370 174.836 174.900 0.510 0.000 1.205 376 G CA 0.204 45.646 45.100 0.570 0.000 0.884 376 G HN -0.097 nan 8.290 nan 0.000 0.549 377 T N -0.168 114.587 114.554 0.335 0.000 2.841 377 T HA 0.538 4.895 4.350 0.011 0.000 0.285 377 T C -1.304 173.403 174.700 0.011 0.000 0.991 377 T CA -0.232 61.983 62.100 0.192 0.000 0.966 377 T CB 0.939 69.898 68.868 0.152 0.000 0.962 377 T HN 0.736 nan 8.240 nan 0.000 0.438 378 H N 3.411 122.414 119.070 -0.112 0.000 3.087 378 H HA 0.337 4.899 4.556 0.011 0.000 0.348 378 H C -2.249 173.075 175.328 -0.007 0.000 1.092 378 H CA -1.487 54.451 56.048 -0.184 0.000 1.285 378 H CB 2.073 31.483 29.762 -0.587 0.000 1.875 378 H HN 0.275 nan 8.280 nan 0.000 0.512 379 P HA -0.226 nan 4.420 nan 0.000 0.217 379 P C 0.741 178.171 177.300 0.216 0.000 1.162 379 P CA 1.445 64.573 63.100 0.047 0.000 0.901 379 P CB 0.305 31.955 31.700 -0.083 0.000 0.793 380 Q N -2.436 117.655 119.800 0.485 0.000 2.365 380 Q HA 0.160 4.506 4.340 0.011 0.000 0.203 380 Q C 0.212 176.386 176.000 0.289 0.000 0.929 380 Q CA 0.003 55.990 55.803 0.307 0.000 0.948 380 Q CB -0.868 28.016 28.738 0.244 0.000 1.043 380 Q HN 0.297 nan 8.270 nan 0.000 0.505 381 F N 0.350 120.357 119.950 0.095 0.000 2.425 381 F HA 0.271 4.804 4.527 0.011 0.000 0.354 381 F C 0.663 176.558 175.800 0.159 0.000 1.162 381 F CA -0.401 57.639 58.000 0.067 0.000 1.250 381 F CB 0.222 39.109 39.000 -0.188 0.000 1.579 381 F HN -0.112 nan 8.300 nan 0.000 0.589 382 R N 2.288 122.802 120.500 0.024 0.000 2.404 382 R HA 0.188 4.535 4.340 0.011 0.000 0.237 382 R C -0.564 175.710 176.300 -0.044 0.000 0.907 382 R CA 0.065 56.160 56.100 -0.008 0.000 1.063 382 R CB 0.267 30.503 30.300 -0.106 0.000 1.134 382 R HN 0.660 nan 8.270 nan 0.000 0.529 383 N N -2.356 116.262 118.700 -0.137 0.000 3.339 383 N HA 0.055 4.802 4.740 0.011 0.000 0.275 383 N C -0.953 174.517 175.510 -0.066 0.000 1.514 383 N CA -0.727 52.264 53.050 -0.098 0.000 0.879 383 N CB 0.337 38.779 38.487 -0.075 0.000 1.557 383 N HN -0.249 nan 8.380 nan 0.000 0.524 384 L N 1.028 122.251 121.223 -0.000 0.000 3.017 384 L HA 0.347 4.693 4.340 0.011 0.000 0.255 384 L C 1.488 178.389 176.870 0.051 0.000 1.247 384 L CA 0.297 55.241 54.840 0.173 0.000 1.038 384 L CB -0.970 41.221 42.059 0.220 0.000 1.380 384 L HN 0.844 nan 8.230 nan 0.000 0.548 385 S N -1.877 113.699 115.700 -0.207 0.000 2.440 385 S HA -0.247 4.230 4.470 0.011 0.000 0.238 385 S C 1.847 176.316 174.600 -0.219 0.000 1.010 385 S CA 0.927 58.987 58.200 -0.233 0.000 0.972 385 S CB -0.757 62.272 63.200 -0.285 0.000 0.774 385 S HN 0.532 nan 8.310 nan 0.000 0.501 386 Y N 0.360 120.680 120.300 0.034 0.000 2.298 386 Y HA -0.019 4.537 4.550 0.011 0.000 0.287 386 Y C 1.299 177.048 175.900 -0.251 0.000 1.164 386 Y CA 0.792 58.831 58.100 -0.101 0.000 1.229 386 Y CB -0.596 37.793 38.460 -0.119 0.000 0.977 386 Y HN 0.325 nan 8.280 nan 0.000 0.538 387 F N 0.313 120.329 119.950 0.109 0.000 2.772 387 F HA 0.235 4.768 4.527 0.011 0.000 0.302 387 F C 1.681 177.436 175.800 -0.074 0.000 1.136 387 F CA -0.681 57.331 58.000 0.020 0.000 1.322 387 F CB -0.015 38.962 39.000 -0.038 0.000 0.967 387 F HN -0.025 nan 8.300 nan 0.000 0.513 388 R N -0.442 120.076 120.500 0.031 0.000 2.303 388 R HA -0.097 4.250 4.340 0.011 0.000 0.225 388 R C 0.445 176.715 176.300 -0.051 0.000 1.114 388 R CA 1.434 57.502 56.100 -0.053 0.000 1.007 388 R CB -0.369 29.889 30.300 -0.071 0.000 0.861 388 R HN 0.217 nan 8.270 nan 0.000 0.471 389 N N 0.540 119.237 118.700 -0.004 0.000 2.184 389 N HA 0.051 4.798 4.740 0.011 0.000 0.206 389 N C -0.324 175.194 175.510 0.013 0.000 1.151 389 N CA -0.294 52.752 53.050 -0.006 0.000 0.878 389 N CB 0.520 39.009 38.487 0.003 0.000 1.014 389 N HN 0.110 nan 8.380 nan 0.000 0.512 390 L N 2.994 124.244 121.223 0.046 0.000 2.477 390 L HA 0.011 4.357 4.340 0.011 0.000 0.272 390 L C 1.489 178.329 176.870 -0.049 0.000 1.157 390 L CA 0.604 55.468 54.840 0.040 0.000 0.889 390 L CB 0.522 42.635 42.059 0.091 0.000 1.158 390 L HN 0.190 nan 8.230 nan 0.000 0.473 391 E N 1.957 122.134 120.200 -0.039 0.000 2.399 391 E HA 0.097 4.454 4.350 0.011 0.000 0.205 391 E C 0.059 176.618 176.600 -0.069 0.000 0.906 391 E CA 0.393 56.759 56.400 -0.055 0.000 0.998 391 E CB 0.430 30.111 29.700 -0.032 0.000 1.002 391 E HN 0.537 nan 8.360 nan 0.000 0.501 392 T N 0.152 114.648 114.554 -0.097 0.000 2.971 392 T HA 0.541 4.898 4.350 0.011 0.000 0.304 392 T C -1.162 173.413 174.700 -0.208 0.000 1.038 392 T CA -0.785 61.209 62.100 -0.177 0.000 1.007 392 T CB 1.330 70.028 68.868 -0.283 0.000 1.055 392 T HN 0.130 nan 8.240 nan 0.000 0.451 393 I N 4.845 125.317 120.570 -0.163 0.000 2.306 393 I HA 0.322 4.498 4.170 0.011 0.000 0.288 393 I C 0.992 177.050 176.117 -0.099 0.000 1.036 393 I CA -0.720 60.517 61.300 -0.104 0.000 1.221 393 I CB 1.078 39.053 38.000 -0.041 0.000 1.385 393 I HN 0.869 nan 8.210 nan 0.000 0.472 394 H N 4.631 123.718 119.070 0.028 0.000 2.423 394 H HA -0.006 4.556 4.556 0.011 0.000 0.297 394 H C 1.765 177.120 175.328 0.045 0.000 1.075 394 H CA 1.203 57.271 56.048 0.032 0.000 1.342 394 H CB 0.124 29.900 29.762 0.024 0.000 1.395 394 H HN 0.903 nan 8.280 nan 0.000 0.530 395 G N 0.626 109.527 108.800 0.168 0.000 2.273 395 G HA2 -0.391 3.576 3.960 0.011 0.000 0.280 395 G HA3 -0.391 3.576 3.960 0.011 0.000 0.280 395 G C 1.043 176.033 174.900 0.151 0.000 1.047 395 G CA 0.583 45.776 45.100 0.154 0.000 0.869 395 G HN 0.439 nan 8.290 nan 0.000 0.502 396 R N -0.938 119.651 120.500 0.148 0.000 2.316 396 R HA 0.079 4.425 4.340 0.011 0.000 0.202 396 R C 1.071 177.458 176.300 0.144 0.000 1.029 396 R CA 0.983 57.162 56.100 0.132 0.000 1.018 396 R CB 0.185 30.535 30.300 0.083 0.000 0.888 396 R HN 0.608 nan 8.270 nan 0.000 0.471 397 Q N 0.067 119.956 119.800 0.147 0.000 2.289 397 Q HA 0.453 4.800 4.340 0.011 0.000 0.270 397 Q C -1.578 174.608 176.000 0.310 0.000 1.038 397 Q CA -0.464 55.446 55.803 0.178 0.000 0.812 397 Q CB 2.247 31.057 28.738 0.119 0.000 1.300 397 Q HN 0.038 nan 8.270 nan 0.000 0.427 398 L N 1.826 123.223 121.223 0.291 0.000 2.301 398 L HA 0.597 4.943 4.340 0.011 0.000 0.264 398 L C -0.176 176.745 176.870 0.086 0.000 1.016 398 L CA -1.072 53.911 54.840 0.240 0.000 0.821 398 L CB 1.756 43.932 42.059 0.194 0.000 1.346 398 L HN 0.519 nan 8.230 nan 0.000 0.429 399 M N 0.433 119.879 119.600 -0.257 0.000 2.240 399 M HA 0.057 4.544 4.480 0.011 0.000 0.333 399 M C 0.861 177.030 176.300 -0.218 0.000 1.110 399 M CA -0.253 54.804 55.300 -0.405 0.000 1.173 399 M CB 0.922 33.172 32.600 -0.584 0.000 1.458 399 M HN 0.552 nan 8.290 nan 0.000 0.458 400 E N 0.130 120.223 120.200 -0.178 0.000 2.171 400 E HA -0.092 4.264 4.350 0.011 0.000 0.197 400 E C 0.332 176.772 176.600 -0.267 0.000 0.997 400 E CA 0.864 57.167 56.400 -0.162 0.000 0.810 400 E CB -0.034 29.622 29.700 -0.074 0.000 0.738 400 E HN 0.413 nan 8.360 nan 0.000 0.467 401 S N -0.281 115.258 115.700 -0.268 0.000 2.498 401 S HA 0.386 4.863 4.470 0.011 0.000 0.317 401 S C -0.038 174.362 174.600 -0.333 0.000 1.090 401 S CA -0.595 57.421 58.200 -0.306 0.000 1.089 401 S CB 0.271 63.337 63.200 -0.224 0.000 0.997 401 S HN 0.166 nan 8.310 nan 0.000 0.470 402 M N 3.755 123.098 119.600 -0.428 0.000 2.899 402 M HA -0.211 4.276 4.480 0.011 0.000 0.195 402 M C 0.027 176.296 176.300 -0.051 0.000 0.603 402 M CA 0.694 55.826 55.300 -0.280 0.000 0.712 402 M CB -2.778 29.677 32.600 -0.240 0.000 2.569 402 M HN 0.873 nan 8.290 nan 0.000 0.406 403 F N -1.343 118.566 119.950 -0.069 0.000 3.067 403 F HA -0.168 4.365 4.527 0.011 0.000 0.279 403 F C 1.045 176.821 175.800 -0.040 0.000 0.945 403 F CA 0.483 58.453 58.000 -0.051 0.000 0.948 403 F CB -1.792 37.193 39.000 -0.024 0.000 0.898 403 F HN 0.559 nan 8.300 nan 0.000 0.746 404 A N 0.212 123.042 122.820 0.017 0.000 2.401 404 A HA 0.716 5.043 4.320 0.011 0.000 0.259 404 A C 0.922 178.489 177.584 -0.029 0.000 1.103 404 A CA 0.280 52.305 52.037 -0.020 0.000 0.789 404 A CB 1.001 19.942 19.000 -0.098 0.000 1.035 404 A HN 0.754 nan 8.150 nan 0.000 0.491 405 A N 1.975 124.808 122.820 0.022 0.000 2.035 405 A HA 0.454 4.781 4.320 0.011 0.000 0.208 405 A C 0.380 177.995 177.584 0.051 0.000 1.206 405 A CA 0.532 52.617 52.037 0.081 0.000 0.773 405 A CB 0.027 19.076 19.000 0.082 0.000 0.878 405 A HN 1.185 nan 8.150 nan 0.000 0.469 406 L N 0.094 121.304 121.223 -0.022 0.000 2.372 406 L HA 0.772 5.119 4.340 0.011 0.000 0.273 406 L C -0.626 176.190 176.870 -0.090 0.000 0.989 406 L CA -0.422 54.386 54.840 -0.053 0.000 0.841 406 L CB 1.342 43.359 42.059 -0.070 0.000 1.225 406 L HN 0.187 nan 8.230 nan 0.000 0.414 407 A N 6.443 129.220 122.820 -0.071 0.000 2.335 407 A HA 0.827 5.154 4.320 0.011 0.000 0.304 407 A C -0.992 176.577 177.584 -0.025 0.000 1.118 407 A CA -0.347 51.648 52.037 -0.070 0.000 0.757 407 A CB 0.748 19.690 19.000 -0.096 0.000 1.188 407 A HN 0.636 nan 8.150 nan 0.000 0.460 408 I N 3.299 123.862 120.570 -0.011 0.000 2.448 408 I HA 0.437 4.614 4.170 0.011 0.000 0.281 408 I C -1.085 175.063 176.117 0.050 0.000 1.027 408 I CA -0.660 60.664 61.300 0.040 0.000 1.111 408 I CB 1.808 39.839 38.000 0.052 0.000 1.236 408 I HN 0.303 nan 8.210 nan 0.000 0.452 409 V N 5.684 125.647 119.914 0.082 0.000 2.623 409 V HA 0.333 4.459 4.120 0.011 0.000 0.304 409 V C 0.057 176.230 176.094 0.132 0.000 1.054 409 V CA -1.091 61.270 62.300 0.103 0.000 0.882 409 V CB 1.868 33.743 31.823 0.088 0.000 1.002 409 V HN 0.743 nan 8.190 nan 0.000 0.424 410 K N 1.327 121.817 120.400 0.151 0.000 3.148 410 K HA -0.166 4.161 4.320 0.011 0.000 0.267 410 K C 0.371 177.058 176.600 0.145 0.000 0.996 410 K CA 0.898 57.264 56.287 0.131 0.000 0.737 410 K CB -0.923 31.631 32.500 0.091 0.000 1.308 410 K HN 0.938 nan 8.250 nan 0.000 0.470 411 S N -1.097 114.694 115.700 0.151 0.000 2.718 411 S HA 0.510 4.987 4.470 0.011 0.000 0.300 411 S C 0.845 175.528 174.600 0.138 0.000 1.117 411 S CA -0.175 58.147 58.200 0.203 0.000 1.002 411 S CB 1.949 65.276 63.200 0.211 0.000 1.092 411 S HN 0.293 nan 8.310 nan 0.000 0.542 412 S N 0.647 116.448 115.700 0.169 0.000 2.583 412 S HA 0.341 4.818 4.470 0.011 0.000 0.239 412 S C 0.259 174.898 174.600 0.067 0.000 0.966 412 S CA -0.704 57.566 58.200 0.117 0.000 0.973 412 S CB -0.915 62.401 63.200 0.193 0.000 0.794 412 S HN 0.605 nan 8.310 nan 0.000 0.463 413 L N 0.997 122.205 121.223 -0.024 0.000 2.417 413 L HA 0.312 4.659 4.340 0.011 0.000 0.268 413 L C 0.829 177.738 176.870 0.065 0.000 1.158 413 L CA -0.339 54.484 54.840 -0.028 0.000 0.819 413 L CB 0.330 42.340 42.059 -0.083 0.000 1.112 413 L HN 0.234 nan 8.230 nan 0.000 0.458 414 Y N -0.259 120.038 120.300 -0.005 0.000 2.535 414 Y HA 0.070 4.627 4.550 0.011 0.000 0.266 414 Y C 1.058 177.057 175.900 0.164 0.000 1.088 414 Y CA -0.063 58.076 58.100 0.065 0.000 1.285 414 Y CB 0.988 39.483 38.460 0.057 0.000 1.166 414 Y HN 0.712 nan 8.280 nan 0.000 0.525 415 S N -1.750 114.121 115.700 0.285 0.000 2.588 415 S HA 0.385 4.862 4.470 0.011 0.000 0.269 415 S C -0.185 174.501 174.600 0.142 0.000 1.157 415 S CA -0.840 57.513 58.200 0.255 0.000 0.824 415 S CB 1.189 64.457 63.200 0.114 0.000 1.126 415 S HN 0.062 nan 8.310 nan 0.000 0.464 416 L N 0.298 121.617 121.223 0.161 0.000 2.116 416 L HA 0.273 4.619 4.340 0.011 0.000 0.200 416 L C 0.584 177.494 176.870 0.066 0.000 1.084 416 L CA 0.618 55.562 54.840 0.174 0.000 0.766 416 L CB -0.685 41.607 42.059 0.388 0.000 0.930 416 L HN 0.862 nan 8.230 nan 0.000 0.453 417 E N -0.808 119.429 120.200 0.062 0.000 3.413 417 E HA -0.230 4.127 4.350 0.011 0.000 0.300 417 E C 0.176 176.682 176.600 -0.155 0.000 0.891 417 E CA 0.700 57.078 56.400 -0.036 0.000 1.050 417 E CB -1.985 27.665 29.700 -0.083 0.000 1.534 417 E HN 0.508 nan 8.360 nan 0.000 0.436 418 M N 1.197 120.588 119.600 -0.350 0.000 3.586 418 M HA 0.117 4.604 4.480 0.011 0.000 0.225 418 M C 1.703 177.367 176.300 -1.059 0.000 1.428 418 M CA 0.133 55.047 55.300 -0.643 0.000 1.613 418 M CB -0.175 31.999 32.600 -0.709 0.000 1.063 418 M HN 0.107 nan 8.290 nan 0.000 0.593 419 R N -0.492 119.693 120.500 -0.524 0.000 2.193 419 R HA -0.080 4.266 4.340 0.011 0.000 0.229 419 R C 0.948 177.112 176.300 -0.227 0.000 1.110 419 R CA 1.148 57.065 56.100 -0.304 0.000 0.988 419 R CB -0.318 29.934 30.300 -0.081 0.000 0.871 419 R HN 0.465 nan 8.270 nan 0.000 0.458 420 N N 0.546 119.090 118.700 -0.262 0.000 2.325 420 N HA 0.015 4.762 4.740 0.011 0.000 0.182 420 N C -0.168 175.258 175.510 -0.140 0.000 1.088 420 N CA -0.127 52.840 53.050 -0.140 0.000 0.879 420 N CB 0.228 38.659 38.487 -0.093 0.000 0.983 420 N HN 0.100 nan 8.380 nan 0.000 0.471 421 L N 2.632 123.680 121.223 -0.293 0.000 2.791 421 L HA -0.056 4.291 4.340 0.011 0.000 0.276 421 L C 1.018 177.902 176.870 0.023 0.000 1.136 421 L CA 0.611 55.325 54.840 -0.210 0.000 1.008 421 L CB 0.330 42.103 42.059 -0.477 0.000 1.348 421 L HN -0.185 nan 8.230 nan 0.000 0.476 422 K N 2.804 123.220 120.400 0.027 0.000 2.365 422 K HA 0.184 4.511 4.320 0.011 0.000 0.195 422 K C 0.169 176.809 176.600 0.066 0.000 1.079 422 K CA 0.446 56.774 56.287 0.068 0.000 0.979 422 K CB 0.301 32.822 32.500 0.035 0.000 0.929 422 K HN 0.684 nan 8.250 nan 0.000 0.523 423 Q N 0.464 120.283 119.800 0.030 0.000 2.323 423 Q HA 0.443 4.789 4.340 0.011 0.000 0.271 423 Q C -1.398 174.610 176.000 0.014 0.000 1.048 423 Q CA -0.297 55.518 55.803 0.021 0.000 0.792 423 Q CB 1.822 30.546 28.738 -0.023 0.000 1.280 423 Q HN 0.014 nan 8.270 nan 0.000 0.441 424 I N 3.233 123.839 120.570 0.060 0.000 2.337 424 I HA 0.169 4.346 4.170 0.011 0.000 0.285 424 I C 0.763 176.901 176.117 0.034 0.000 1.041 424 I CA -0.188 61.140 61.300 0.046 0.000 1.199 424 I CB 1.522 39.579 38.000 0.095 0.000 1.370 424 I HN 0.704 nan 8.210 nan 0.000 0.470 425 S N 2.679 118.386 115.700 0.013 0.000 2.368 425 S HA -0.091 4.386 4.470 0.011 0.000 0.225 425 S C 0.889 175.519 174.600 0.051 0.000 1.030 425 S CA 1.114 59.339 58.200 0.042 0.000 0.999 425 S CB 0.071 63.332 63.200 0.101 0.000 0.844 425 S HN 0.696 nan 8.310 nan 0.000 0.459 426 S N -1.798 113.938 115.700 0.059 0.000 2.618 426 S HA 0.612 5.089 4.470 0.011 0.000 0.277 426 S C -0.144 174.485 174.600 0.049 0.000 1.138 426 S CA 0.049 58.277 58.200 0.046 0.000 0.844 426 S CB 1.219 64.453 63.200 0.057 0.000 1.127 426 S HN 0.857 nan 8.310 nan 0.000 0.474 427 G N 1.784 110.603 108.800 0.032 0.000 2.741 427 G HA2 -0.046 3.920 3.960 0.011 0.000 0.222 427 G HA3 -0.046 3.920 3.960 0.011 0.000 0.222 427 G C -0.164 174.764 174.900 0.047 0.000 1.364 427 G CA -0.076 45.060 45.100 0.061 0.000 0.866 427 G HN 1.905 nan 8.290 nan 0.000 0.555 428 S N -1.998 113.743 115.700 0.068 0.000 2.704 428 S HA 0.786 5.262 4.470 0.011 0.000 0.305 428 S C -0.336 174.232 174.600 -0.052 0.000 1.107 428 S CA -0.145 58.066 58.200 0.018 0.000 0.993 428 S CB 2.209 65.474 63.200 0.108 0.000 1.110 428 S HN 1.660 nan 8.310 nan 0.000 0.534 429 V N 1.975 121.787 119.914 -0.170 0.000 2.350 429 V HA 0.472 4.598 4.120 0.011 0.000 0.276 429 V C -0.682 175.276 176.094 -0.227 0.000 1.028 429 V CA -0.562 61.536 62.300 -0.335 0.000 0.860 429 V CB 0.931 32.293 31.823 -0.768 0.000 0.990 429 V HN 0.751 nan 8.190 nan 0.000 0.453 430 V N 7.040 126.870 119.914 -0.141 0.000 2.378 430 V HA 0.540 4.667 4.120 0.011 0.000 0.288 430 V C -0.246 175.783 176.094 -0.109 0.000 1.016 430 V CA -0.310 61.961 62.300 -0.050 0.000 0.840 430 V CB 1.645 33.463 31.823 -0.008 0.000 0.994 430 V HN 0.729 nan 8.190 nan 0.000 0.431 431 I N 5.227 125.732 120.570 -0.109 0.000 2.583 431 I HA 0.446 4.623 4.170 0.011 0.000 0.276 431 I C -0.471 175.605 176.117 -0.068 0.000 1.089 431 I CA -0.088 61.167 61.300 -0.076 0.000 1.103 431 I CB 1.355 39.312 38.000 -0.072 0.000 1.209 431 I HN 0.609 nan 8.210 nan 0.000 0.484 432 Q N 3.999 123.749 119.800 -0.082 0.000 2.397 432 Q HA 0.507 4.853 4.340 0.011 0.000 0.275 432 Q C -0.598 175.318 176.000 -0.139 0.000 1.090 432 Q CA -0.994 54.676 55.803 -0.222 0.000 0.809 432 Q CB 1.938 30.440 28.738 -0.393 0.000 1.362 432 Q HN 0.424 nan 8.270 nan 0.000 0.431 433 H N -0.181 118.893 119.070 0.006 0.000 2.826 433 H HA -0.140 4.423 4.556 0.011 0.000 0.306 433 H C -1.290 174.042 175.328 0.007 0.000 1.235 433 H CA 0.516 56.567 56.048 0.005 0.000 1.150 433 H CB -1.792 27.975 29.762 0.008 0.000 1.409 433 H HN 0.607 nan 8.280 nan 0.000 0.420 434 N N 0.772 119.513 118.700 0.068 0.000 2.511 434 N HA 0.193 4.940 4.740 0.011 0.000 0.249 434 N C 1.387 176.890 175.510 -0.013 0.000 0.971 434 N CA -0.533 52.540 53.050 0.039 0.000 0.938 434 N CB 1.010 39.516 38.487 0.031 0.000 1.131 434 N HN 0.411 nan 8.380 nan 0.000 0.505 435 R N 0.541 121.028 120.500 -0.021 0.000 2.237 435 R HA -0.012 4.335 4.340 0.011 0.000 0.219 435 R C -0.421 175.800 176.300 -0.131 0.000 1.080 435 R CA 1.174 57.244 56.100 -0.050 0.000 0.995 435 R CB 0.080 30.363 30.300 -0.028 0.000 0.875 435 R HN 0.340 nan 8.270 nan 0.000 0.462 436 D N 0.364 120.626 120.400 -0.231 0.000 2.479 436 D HA 0.103 4.749 4.640 0.011 0.000 0.218 436 D C -0.726 175.334 176.300 -0.399 0.000 1.177 436 D CA -0.294 53.431 54.000 -0.458 0.000 0.830 436 D CB 0.596 40.818 40.800 -0.964 0.000 1.014 436 D HN 0.075 nan 8.370 nan 0.000 0.503 437 L N 1.464 122.579 121.223 -0.179 0.000 2.264 437 L HA 0.313 4.660 4.340 0.011 0.000 0.289 437 L C -0.344 176.504 176.870 -0.037 0.000 1.044 437 L CA -0.328 54.478 54.840 -0.056 0.000 0.807 437 L CB 0.705 42.770 42.059 0.009 0.000 1.192 437 L HN -0.074 nan 8.230 nan 0.000 0.425 438 c N 3.200 121.792 118.600 -0.013 0.000 2.547 438 c HA 0.561 5.138 4.570 0.011 0.000 0.411 438 c C 0.678 174.744 174.090 -0.040 0.000 1.424 438 c CA -0.150 56.059 56.329 -0.198 0.000 1.848 438 c CB 0.873 43.043 42.510 -0.566 0.000 2.062 438 c HN 0.983 nan 8.230 nan 0.000 0.504 439 Y N -1.916 118.390 120.300 0.010 0.000 2.738 439 Y HA -0.363 4.194 4.550 0.011 0.000 0.480 439 Y C 2.017 177.901 175.900 -0.027 0.000 1.246 439 Y CA 1.444 59.531 58.100 -0.022 0.000 2.651 439 Y CB -2.013 36.442 38.460 -0.008 0.000 0.998 439 Y HN 0.475 nan 8.280 nan 0.000 0.546 440 V N -2.750 117.290 119.914 0.211 0.000 2.527 440 V HA -0.262 3.864 4.120 0.011 0.000 0.255 440 V C 1.731 177.984 176.094 0.265 0.000 1.081 440 V CA 2.456 64.934 62.300 0.298 0.000 1.092 440 V CB -0.745 31.289 31.823 0.351 0.000 0.673 440 V HN 0.493 nan 8.190 nan 0.000 0.470 441 S N 0.633 116.402 115.700 0.115 0.000 2.528 441 S HA 0.130 4.606 4.470 0.011 0.000 0.219 441 S C 1.385 175.994 174.600 0.015 0.000 0.985 441 S CA 0.610 58.858 58.200 0.079 0.000 0.914 441 S CB -0.341 62.874 63.200 0.025 0.000 0.776 441 S HN 0.758 nan 8.310 nan 0.000 0.526 442 N N 0.757 119.431 118.700 -0.043 0.000 2.187 442 N HA 0.290 5.037 4.740 0.011 0.000 0.212 442 N C -0.369 175.012 175.510 -0.215 0.000 1.152 442 N CA 0.020 53.010 53.050 -0.100 0.000 0.872 442 N CB 0.580 39.018 38.487 -0.082 0.000 1.025 442 N HN 0.355 nan 8.380 nan 0.000 0.514 443 I N 1.303 121.666 120.570 -0.345 0.000 2.396 443 I HA 0.119 4.295 4.170 0.011 0.000 0.289 443 I C 1.059 176.777 176.117 -0.665 0.000 1.056 443 I CA -0.309 60.555 61.300 -0.728 0.000 1.365 443 I CB 0.907 38.100 38.000 -1.346 0.000 1.407 443 I HN -0.286 nan 8.210 nan 0.000 0.509 444 R N 6.110 126.316 120.500 -0.489 0.000 2.878 444 R HA 0.021 4.368 4.340 0.011 0.000 0.239 444 R C 0.271 176.402 176.300 -0.282 0.000 1.515 444 R CA 0.028 55.958 56.100 -0.283 0.000 1.210 444 R CB 0.060 30.247 30.300 -0.188 0.000 1.209 444 R HN 0.660 nan 8.270 nan 0.000 0.610 445 W N 3.151 124.380 121.300 -0.119 0.000 2.308 445 W HA -0.147 4.520 4.660 0.011 0.000 0.301 445 W C -0.787 175.695 176.519 -0.063 0.000 1.220 445 W CA 0.684 57.977 57.345 -0.086 0.000 1.240 445 W CB -0.994 28.419 29.460 -0.079 0.000 1.142 445 W HN 0.526 nan 8.180 nan 0.000 0.521 446 P HA -0.218 nan 4.420 nan 0.000 0.218 446 P C 1.566 178.884 177.300 0.030 0.000 1.148 446 P CA 2.748 65.882 63.100 0.056 0.000 0.822 446 P CB -0.380 31.328 31.700 0.013 0.000 0.784 447 A N 0.507 123.323 122.820 -0.007 0.000 1.884 447 A HA -0.235 4.091 4.320 0.011 0.000 0.219 447 A C 2.087 179.682 177.584 0.017 0.000 1.197 447 A CA 2.396 54.420 52.037 -0.022 0.000 0.637 447 A CB -1.756 17.196 19.000 -0.080 0.000 0.827 447 A HN 0.393 nan 8.150 nan 0.000 0.450 448 I N -3.485 117.118 120.570 0.054 0.000 3.603 448 I HA 0.107 4.283 4.170 0.011 0.000 0.297 448 I C 0.591 176.777 176.117 0.116 0.000 1.269 448 I CA -0.010 61.355 61.300 0.109 0.000 1.361 448 I CB -0.135 37.982 38.000 0.195 0.000 1.063 448 I HN 0.255 nan 8.210 nan 0.000 0.448 449 Q N 2.219 122.086 119.800 0.113 0.000 2.293 449 Q HA 0.134 4.481 4.340 0.011 0.000 0.251 449 Q C 0.683 176.712 176.000 0.047 0.000 0.930 449 Q CA -0.136 55.717 55.803 0.084 0.000 0.893 449 Q CB 2.199 30.983 28.738 0.077 0.000 1.215 449 Q HN 0.256 nan 8.270 nan 0.000 0.425 450 K N 1.428 121.849 120.400 0.035 0.000 2.137 450 K HA -0.021 4.306 4.320 0.011 0.000 0.202 450 K C -0.096 176.512 176.600 0.013 0.000 1.052 450 K CA 0.896 57.197 56.287 0.024 0.000 0.961 450 K CB 0.603 33.118 32.500 0.026 0.000 0.741 450 K HN 0.481 nan 8.250 nan 0.000 0.452 451 E N 0.024 120.228 120.200 0.006 0.000 2.212 451 E HA 0.155 4.511 4.350 0.011 0.000 0.270 451 E C -2.144 174.448 176.600 -0.014 0.000 0.956 451 E CA -2.377 54.019 56.400 -0.006 0.000 0.825 451 E CB 1.354 31.045 29.700 -0.015 0.000 1.167 451 E HN -0.032 nan 8.360 nan 0.000 0.400 452 P HA -0.048 nan 4.420 nan 0.000 0.220 452 P C 1.122 178.399 177.300 -0.039 0.000 1.152 452 P CA 1.546 64.630 63.100 -0.026 0.000 0.812 452 P CB 0.280 31.966 31.700 -0.022 0.000 0.792 453 E N 0.468 120.645 120.200 -0.038 0.000 2.333 453 E HA -0.181 4.175 4.350 0.011 0.000 0.198 453 E C 1.023 177.589 176.600 -0.057 0.000 1.007 453 E CA 0.762 57.134 56.400 -0.047 0.000 0.845 453 E CB -1.239 28.431 29.700 -0.050 0.000 0.766 453 E HN 0.484 nan 8.360 nan 0.000 0.507 454 Q N -0.397 119.372 119.800 -0.052 0.000 2.395 454 Q HA 0.378 4.725 4.340 0.011 0.000 0.271 454 Q C -0.436 175.503 176.000 -0.101 0.000 1.026 454 Q CA 0.351 56.122 55.803 -0.054 0.000 0.900 454 Q CB 0.795 29.515 28.738 -0.030 0.000 1.266 454 Q HN 0.262 nan 8.270 nan 0.000 0.430 455 K N 0.425 120.742 120.400 -0.138 0.000 2.340 455 K HA 0.610 4.936 4.320 0.011 0.000 0.244 455 K C -1.432 174.873 176.600 -0.491 0.000 0.973 455 K CA -0.708 55.373 56.287 -0.344 0.000 0.828 455 K CB 2.041 34.319 32.500 -0.370 0.000 1.226 455 K HN 0.249 nan 8.250 nan 0.000 0.437 456 V N 2.136 121.601 119.914 -0.748 0.000 2.407 456 V HA 0.359 4.486 4.120 0.011 0.000 0.291 456 V C -1.638 173.987 176.094 -0.783 0.000 1.018 456 V CA -0.800 61.123 62.300 -0.628 0.000 0.842 456 V CB 0.834 32.450 31.823 -0.344 0.000 0.996 456 V HN 0.693 nan 8.190 nan 0.000 0.426 457 W N 4.345 125.538 121.300 -0.179 0.000 2.413 457 W HA 0.703 5.370 4.660 0.011 0.000 0.308 457 W C -0.707 175.702 176.519 -0.182 0.000 0.997 457 W CA -0.782 56.472 57.345 -0.152 0.000 1.447 457 W CB 1.478 30.854 29.460 -0.140 0.000 1.263 457 W HN 0.258 nan 8.180 nan 0.000 0.416 458 V N 5.776 125.692 119.914 0.004 0.000 2.357 458 V HA 0.459 4.586 4.120 0.011 0.000 0.281 458 V C -0.296 175.796 176.094 -0.004 0.000 1.015 458 V CA -0.693 61.589 62.300 -0.029 0.000 0.827 458 V CB 0.468 32.272 31.823 -0.032 0.000 1.018 458 V HN 0.654 nan 8.190 nan 0.000 0.432 459 N N 2.625 121.301 118.700 -0.040 0.000 3.116 459 N HA 0.251 4.997 4.740 0.011 0.000 0.244 459 N C -0.622 174.816 175.510 -0.119 0.000 1.485 459 N CA -0.827 52.191 53.050 -0.053 0.000 0.884 459 N CB 1.530 39.998 38.487 -0.032 0.000 1.415 459 N HN 0.436 nan 8.380 nan 0.000 0.524 460 E N -0.442 119.703 120.200 -0.091 0.000 2.228 460 E HA -0.213 4.144 4.350 0.011 0.000 0.213 460 E C -0.387 176.172 176.600 -0.068 0.000 1.282 460 E CA 0.628 56.977 56.400 -0.085 0.000 0.707 460 E CB -1.406 28.213 29.700 -0.136 0.000 1.150 460 E HN 0.499 nan 8.360 nan 0.000 0.362 461 N N 0.172 118.845 118.700 -0.045 0.000 2.104 461 N HA 0.344 5.091 4.740 0.011 0.000 0.225 461 N C 0.404 175.893 175.510 -0.036 0.000 1.309 461 N CA -0.513 52.519 53.050 -0.030 0.000 0.944 461 N CB 0.244 38.720 38.487 -0.019 0.000 1.225 461 N HN 0.062 nan 8.380 nan 0.000 0.350 462 L N 2.019 123.210 121.223 -0.054 0.000 2.289 462 L HA 0.305 4.652 4.340 0.011 0.000 0.285 462 L C 0.470 177.306 176.870 -0.058 0.000 1.049 462 L CA -0.445 54.354 54.840 -0.067 0.000 0.804 462 L CB 1.122 43.121 42.059 -0.100 0.000 1.195 462 L HN 0.364 nan 8.230 nan 0.000 0.428 463 R N 2.795 123.267 120.500 -0.046 0.000 2.504 463 R HA -0.022 4.324 4.340 0.011 0.000 0.291 463 R C 1.305 177.574 176.300 -0.052 0.000 0.974 463 R CA 0.719 56.795 56.100 -0.040 0.000 1.077 463 R CB 0.909 31.191 30.300 -0.029 0.000 0.926 463 R HN 0.900 nan 8.270 nan 0.000 0.407 464 A N 4.382 127.172 122.820 -0.050 0.000 1.906 464 A HA -0.359 3.967 4.320 0.011 0.000 0.222 464 A C 1.614 179.163 177.584 -0.058 0.000 1.282 464 A CA 2.370 54.372 52.037 -0.059 0.000 0.675 464 A CB -0.738 18.235 19.000 -0.045 0.000 0.838 464 A HN 0.993 nan 8.150 nan 0.000 0.469 465 D N 0.177 120.551 120.400 -0.043 0.000 2.178 465 D HA -0.140 4.506 4.640 0.011 0.000 0.201 465 D C 1.672 177.949 176.300 -0.039 0.000 0.980 465 D CA 1.558 55.536 54.000 -0.037 0.000 0.842 465 D CB -0.825 39.959 40.800 -0.026 0.000 0.948 465 D HN 0.538 nan 8.370 nan 0.000 0.472 466 L N -0.161 121.036 121.223 -0.042 0.000 2.395 466 L HA 0.017 4.364 4.340 0.011 0.000 0.218 466 L C 2.334 179.173 176.870 -0.052 0.000 1.130 466 L CA 0.269 55.086 54.840 -0.040 0.000 0.826 466 L CB -0.247 41.791 42.059 -0.036 0.000 0.941 466 L HN 0.142 nan 8.230 nan 0.000 0.451 467 c N 0.135 118.687 118.600 -0.080 0.000 2.486 467 c HA -0.065 4.512 4.570 0.011 0.000 0.279 467 c C 2.594 176.630 174.090 -0.091 0.000 1.302 467 c CA 0.301 56.561 56.329 -0.114 0.000 1.720 467 c CB -0.471 41.920 42.510 -0.198 0.000 2.030 467 c HN 0.523 nan 8.230 nan 0.000 0.490 468 E N 0.980 121.134 120.200 -0.076 0.000 2.153 468 E HA -0.179 4.178 4.350 0.011 0.000 0.194 468 E C 1.893 178.474 176.600 -0.031 0.000 0.988 468 E CA 0.903 57.271 56.400 -0.054 0.000 0.811 468 E CB -0.136 29.536 29.700 -0.046 0.000 0.746 468 E HN 0.607 nan 8.360 nan 0.000 0.466 469 K N 0.432 120.816 120.400 -0.027 0.000 2.486 469 K HA 0.023 4.350 4.320 0.011 0.000 0.194 469 K C 0.838 177.435 176.600 -0.005 0.000 1.033 469 K CA 0.320 56.599 56.287 -0.013 0.000 1.004 469 K CB 0.215 32.708 32.500 -0.011 0.000 0.798 469 K HN 0.046 nan 8.250 nan 0.000 0.495 470 N N -0.346 118.350 118.700 -0.006 0.000 2.205 470 N HA 0.035 4.781 4.740 0.011 0.000 0.201 470 N C 0.871 176.391 175.510 0.017 0.000 1.128 470 N CA 0.664 53.721 53.050 0.011 0.000 0.867 470 N CB 1.369 39.870 38.487 0.023 0.000 0.996 470 N HN 0.264 nan 8.380 nan 0.000 0.503 471 G N 1.107 109.910 108.800 0.005 0.000 2.189 471 G HA2 -0.329 3.638 3.960 0.011 0.000 0.267 471 G HA3 -0.329 3.638 3.960 0.011 0.000 0.267 471 G C 0.569 175.489 174.900 0.033 0.000 0.975 471 G CA 1.046 46.156 45.100 0.016 0.000 0.644 471 G HN 0.438 nan 8.290 nan 0.000 0.537 472 T N 0.074 114.634 114.554 0.010 0.000 4.320 472 T HA 0.558 4.915 4.350 0.011 0.000 0.221 472 T C 0.943 175.530 174.700 -0.189 0.000 0.896 472 T CA 0.194 62.302 62.100 0.014 0.000 0.928 472 T CB -0.729 68.138 68.868 -0.002 0.000 1.369 472 T HN 1.071 nan 8.240 nan 0.000 0.836 473 I N -2.863 117.708 120.570 0.001 0.000 3.540 473 I HA 0.692 4.868 4.170 0.011 0.000 0.288 473 I C 0.026 176.280 176.117 0.229 0.000 1.169 473 I CA -1.706 59.597 61.300 0.005 0.000 1.038 473 I CB 0.765 38.753 38.000 -0.021 0.000 1.338 473 I HN 0.017 nan 8.210 nan 0.000 0.507 474 c N 1.565 120.253 118.600 0.148 0.000 2.605 474 c HA 0.296 4.872 4.570 0.011 0.000 0.404 474 c C 1.137 175.265 174.090 0.064 0.000 1.284 474 c CA -0.024 56.376 56.329 0.118 0.000 2.199 474 c CB 0.405 42.941 42.510 0.043 0.000 2.647 474 c HN 0.776 nan 8.230 nan 0.000 0.604 475 S N 1.787 117.514 115.700 0.045 0.000 2.558 475 S HA -0.052 4.425 4.470 0.011 0.000 0.293 475 S C 1.170 175.779 174.600 0.014 0.000 1.292 475 S CA 0.116 58.330 58.200 0.024 0.000 1.063 475 S CB 0.330 63.538 63.200 0.013 0.000 0.831 475 S HN 0.837 nan 8.310 nan 0.000 0.499 476 D N 3.066 123.474 120.400 0.014 0.000 2.371 476 D HA -0.049 4.597 4.640 0.011 0.000 0.234 476 D C 0.988 177.297 176.300 0.014 0.000 1.049 476 D CA 0.571 54.578 54.000 0.011 0.000 0.907 476 D CB -0.045 40.763 40.800 0.014 0.000 0.891 476 D HN 0.516 nan 8.370 nan 0.000 0.531 477 Q N -0.399 119.411 119.800 0.016 0.000 2.356 477 Q HA 0.133 4.479 4.340 0.011 0.000 0.205 477 Q C 0.196 176.200 176.000 0.006 0.000 0.901 477 Q CA 0.009 55.826 55.803 0.024 0.000 0.938 477 Q CB 0.426 29.188 28.738 0.040 0.000 1.081 477 Q HN 0.341 nan 8.270 nan 0.000 0.517 478 c N 2.973 121.567 118.600 -0.010 0.000 2.605 478 c HA 0.204 4.780 4.570 0.011 0.000 0.404 478 c C 1.222 175.287 174.090 -0.042 0.000 1.284 478 c CA -1.255 55.054 56.329 -0.033 0.000 2.199 478 c CB -0.074 42.404 42.510 -0.052 0.000 2.647 478 c HN 0.500 nan 8.230 nan 0.000 0.604 479 N N 1.884 120.551 118.700 -0.056 0.000 2.328 479 N HA 0.056 4.803 4.740 0.011 0.000 0.277 479 N C 0.578 176.043 175.510 -0.075 0.000 1.286 479 N CA -0.157 52.857 53.050 -0.061 0.000 0.949 479 N CB 0.074 38.524 38.487 -0.063 0.000 1.136 479 N HN 0.683 nan 8.380 nan 0.000 0.550 480 E N -1.735 118.420 120.200 -0.075 0.000 2.516 480 E HA -0.015 4.342 4.350 0.011 0.000 0.199 480 E C 0.229 176.760 176.600 -0.115 0.000 1.069 480 E CA 0.637 56.988 56.400 -0.083 0.000 0.876 480 E CB -0.374 29.286 29.700 -0.066 0.000 0.843 480 E HN 0.471 nan 8.360 nan 0.000 0.530 481 D N 0.946 121.264 120.400 -0.136 0.000 2.310 481 D HA 0.066 4.713 4.640 0.011 0.000 0.212 481 D C 1.109 177.240 176.300 -0.282 0.000 0.965 481 D CA 1.273 55.155 54.000 -0.196 0.000 0.879 481 D CB -0.190 40.497 40.800 -0.188 0.000 0.921 481 D HN 0.337 nan 8.370 nan 0.000 0.510 482 G N -0.422 108.238 108.800 -0.233 0.000 2.660 482 G HA2 -0.158 3.809 3.960 0.011 0.000 0.215 482 G HA3 -0.158 3.809 3.960 0.011 0.000 0.215 482 G C -0.113 174.590 174.900 -0.328 0.000 1.345 482 G CA -0.474 44.471 45.100 -0.259 0.000 0.877 482 G HN 0.650 nan 8.290 nan 0.000 0.549 483 c N -4.142 114.249 118.600 -0.349 0.000 3.241 483 c HA 0.771 5.348 4.570 0.011 0.000 0.312 483 c C 0.598 174.421 174.090 -0.444 0.000 1.350 483 c CA -0.566 55.539 56.329 -0.372 0.000 1.415 483 c CB 0.680 43.098 42.510 -0.154 0.000 1.770 483 c HN 1.124 nan 8.230 nan 0.000 0.466 484 W N 1.351 122.529 121.300 -0.202 0.000 3.139 484 W HA 0.500 5.167 4.660 0.011 0.000 0.260 484 W C 1.238 177.492 176.519 -0.442 0.000 1.312 484 W CA 0.860 58.074 57.345 -0.218 0.000 1.606 484 W CB 0.149 29.516 29.460 -0.155 0.000 1.118 484 W HN 1.328 nan 8.180 nan 0.000 0.675 485 G N -1.496 106.985 108.800 -0.532 0.000 2.313 485 G HA2 0.334 4.300 3.960 0.011 0.000 0.296 485 G HA3 0.334 4.300 3.960 0.011 0.000 0.296 485 G C -0.052 174.502 174.900 -0.576 0.000 1.356 485 G CA -0.399 44.057 45.100 -1.073 0.000 0.833 485 G HN -0.037 nan 8.290 nan 0.000 0.552 486 A N -0.651 121.951 122.820 -0.363 0.000 2.168 486 A HA 0.501 4.827 4.320 0.011 0.000 0.215 486 A C 1.738 179.301 177.584 -0.035 0.000 1.152 486 A CA 1.780 53.798 52.037 -0.031 0.000 0.716 486 A CB -0.771 18.293 19.000 0.107 0.000 0.794 486 A HN 2.070 nan 8.150 nan 0.000 0.465 487 G N -1.176 107.582 108.800 -0.069 0.000 2.630 487 G HA2 0.267 4.233 3.960 0.011 0.000 0.236 487 G HA3 0.267 4.233 3.960 0.011 0.000 0.236 487 G C 0.822 175.709 174.900 -0.022 0.000 1.248 487 G CA 0.434 45.510 45.100 -0.039 0.000 0.844 487 G HN 0.297 nan 8.290 nan 0.000 0.588 488 T N -0.424 114.122 114.554 -0.012 0.000 3.085 488 T HA -0.027 4.330 4.350 0.011 0.000 0.263 488 T C 1.140 175.842 174.700 0.003 0.000 1.127 488 T CA 1.138 63.238 62.100 0.000 0.000 1.103 488 T CB 0.013 68.885 68.868 0.006 0.000 0.921 488 T HN 0.675 nan 8.240 nan 0.000 0.510 489 D N 0.168 120.564 120.400 -0.006 0.000 2.463 489 D HA 0.057 4.703 4.640 0.011 0.000 0.224 489 D C 1.124 177.435 176.300 0.018 0.000 1.174 489 D CA -0.132 53.865 54.000 -0.004 0.000 0.829 489 D CB 0.059 40.844 40.800 -0.025 0.000 0.993 489 D HN 0.118 nan 8.370 nan 0.000 0.497 490 Q N -0.074 119.741 119.800 0.025 0.000 2.217 490 Q HA 0.190 4.536 4.340 0.011 0.000 0.217 490 Q C 0.093 176.149 176.000 0.093 0.000 0.844 490 Q CA -0.104 55.746 55.803 0.078 0.000 0.957 490 Q CB 0.667 29.404 28.738 -0.001 0.000 1.127 490 Q HN 0.293 nan 8.270 nan 0.000 0.503 491 c N 1.047 119.666 118.600 0.032 0.000 2.652 491 c HA 0.155 4.732 4.570 0.011 0.000 0.412 491 c C 2.234 176.319 174.090 -0.009 0.000 1.294 491 c CA -0.556 55.754 56.329 -0.032 0.000 2.127 491 c CB -0.231 42.262 42.510 -0.029 0.000 2.691 491 c HN 0.325 nan 8.230 nan 0.000 0.615 492 L N 2.331 123.471 121.223 -0.139 0.000 1.973 492 L HA -0.004 4.343 4.340 0.011 0.000 0.208 492 L C 1.172 178.022 176.870 -0.033 0.000 1.073 492 L CA 1.932 56.716 54.840 -0.093 0.000 0.746 492 L CB -0.353 41.548 42.059 -0.262 0.000 0.891 492 L HN 0.681 nan 8.230 nan 0.000 0.433 493 N N -2.490 116.171 118.700 -0.065 0.000 2.265 493 N HA 0.276 5.022 4.740 0.011 0.000 0.300 493 N C -1.426 174.061 175.510 -0.039 0.000 1.148 493 N CA -0.501 52.525 53.050 -0.040 0.000 0.772 493 N CB 1.929 40.387 38.487 -0.048 0.000 1.434 493 N HN -0.039 nan 8.380 nan 0.000 0.481 494 c N 1.302 119.888 118.600 -0.025 0.000 2.330 494 c HA 0.240 4.817 4.570 0.011 0.000 0.344 494 c C 2.068 176.130 174.090 -0.046 0.000 1.273 494 c CA -0.393 55.923 56.329 -0.021 0.000 1.879 494 c CB 0.672 43.188 42.510 0.009 0.000 2.376 494 c HN 0.833 nan 8.230 nan 0.000 0.534 495 K N 2.972 123.347 120.400 -0.042 0.000 1.967 495 K HA -0.084 4.243 4.320 0.011 0.000 0.212 495 K C 1.260 177.797 176.600 -0.105 0.000 1.044 495 K CA 1.987 58.238 56.287 -0.059 0.000 0.942 495 K CB -0.011 32.469 32.500 -0.034 0.000 0.726 495 K HN 0.721 nan 8.250 nan 0.000 0.440 496 N N -0.940 117.709 118.700 -0.085 0.000 2.129 496 N HA 0.142 4.889 4.740 0.011 0.000 0.224 496 N C -0.390 174.904 175.510 -0.361 0.000 1.039 496 N CA 0.704 53.636 53.050 -0.196 0.000 1.101 496 N CB -0.071 38.443 38.487 0.045 0.000 1.401 496 N HN -0.009 nan 8.380 nan 0.000 0.582 497 F N 0.567 120.548 119.950 0.052 0.000 2.469 497 F HA 0.414 4.948 4.527 0.011 0.000 0.332 497 F C -0.500 175.351 175.800 0.085 0.000 1.103 497 F CA -1.170 56.868 58.000 0.063 0.000 0.979 497 F CB 1.099 40.137 39.000 0.063 0.000 1.137 497 F HN 0.154 nan 8.300 nan 0.000 0.463 498 N N 2.777 121.630 118.700 0.257 0.000 2.400 498 N HA 0.555 5.301 4.740 0.011 0.000 0.288 498 N C -1.495 174.174 175.510 0.264 0.000 1.024 498 N CA -0.607 52.563 53.050 0.199 0.000 0.894 498 N CB 1.695 40.244 38.487 0.104 0.000 1.173 498 N HN 0.477 nan 8.380 nan 0.000 0.487 499 F N 2.247 122.234 119.950 0.061 0.000 2.581 499 F HA 0.444 4.978 4.527 0.011 0.000 0.311 499 F C 0.677 176.483 175.800 0.009 0.000 1.113 499 F CA -0.797 57.219 58.000 0.027 0.000 0.935 499 F CB 1.467 40.482 39.000 0.026 0.000 1.232 499 F HN 0.597 nan 8.300 nan 0.000 0.445 500 N N 3.063 121.318 118.700 -0.741 0.000 2.886 500 N HA -0.219 4.528 4.740 0.011 0.000 0.223 500 N C 0.789 176.102 175.510 -0.329 0.000 0.828 500 N CA 2.821 55.442 53.050 -0.714 0.000 1.180 500 N CB -1.331 36.500 38.487 -1.092 0.000 0.972 500 N HN 1.950 nan 8.380 nan 0.000 0.616 501 G N -3.198 105.473 108.800 -0.216 0.000 2.198 501 G HA2 -0.073 3.894 3.960 0.011 0.000 0.156 501 G HA3 -0.073 3.894 3.960 0.011 0.000 0.156 501 G C 0.007 174.862 174.900 -0.074 0.000 1.012 501 G CA 0.834 45.867 45.100 -0.111 0.000 0.692 501 G HN 0.752 nan 8.290 nan 0.000 0.492 502 T N -0.884 113.625 114.554 -0.075 0.000 2.905 502 T HA 0.648 5.005 4.350 0.011 0.000 0.283 502 T C -0.776 173.963 174.700 0.066 0.000 1.031 502 T CA -0.077 62.019 62.100 -0.007 0.000 1.002 502 T CB 1.758 70.620 68.868 -0.010 0.000 1.200 502 T HN 0.552 nan 8.240 nan 0.000 0.560 503 c N 2.880 121.530 118.600 0.084 0.000 2.446 503 c HA 0.696 5.273 4.570 0.011 0.000 0.329 503 c C -0.365 173.803 174.090 0.130 0.000 1.166 503 c CA -1.007 55.390 56.329 0.113 0.000 1.341 503 c CB -0.717 41.836 42.510 0.071 0.000 1.970 503 c HN 0.772 nan 8.230 nan 0.000 0.452 504 I N 0.914 121.602 120.570 0.197 0.000 2.846 504 I HA 0.785 4.961 4.170 0.011 0.000 0.307 504 I C 0.740 177.035 176.117 0.295 0.000 1.053 504 I CA -0.726 60.706 61.300 0.220 0.000 1.050 504 I CB 1.797 39.938 38.000 0.234 0.000 1.239 504 I HN 0.553 nan 8.210 nan 0.000 0.439 505 A N 2.258 125.274 122.820 0.327 0.000 1.897 505 A HA -0.054 4.272 4.320 0.011 0.000 0.215 505 A C 1.578 179.389 177.584 0.379 0.000 1.181 505 A CA 1.573 53.818 52.037 0.347 0.000 0.620 505 A CB -0.460 18.757 19.000 0.361 0.000 0.821 505 A HN 0.914 nan 8.150 nan 0.000 0.443 506 D N -2.798 117.748 120.400 0.243 0.000 2.566 506 D HA 0.068 4.715 4.640 0.011 0.000 0.253 506 D C 1.184 177.174 176.300 -0.517 0.000 0.992 506 D CA 1.188 55.123 54.000 -0.110 0.000 0.940 506 D CB 0.660 41.226 40.800 -0.391 0.000 1.095 506 D HN 0.418 nan 8.370 nan 0.000 0.480 507 c N -0.620 117.751 118.600 -0.382 0.000 5.886 507 c HA -0.164 4.412 4.570 0.011 0.000 0.304 507 c C 2.206 176.085 174.090 -0.352 0.000 2.224 507 c CA 1.151 57.176 56.329 -0.508 0.000 1.983 507 c CB -1.682 40.237 42.510 -0.984 0.000 3.022 507 c HN 0.480 nan 8.230 nan 0.000 0.394 508 G N -2.328 106.283 108.800 -0.314 0.000 2.683 508 G HA2 0.092 4.059 3.960 0.011 0.000 0.213 508 G HA3 0.092 4.059 3.960 0.011 0.000 0.213 508 G C 0.686 175.489 174.900 -0.162 0.000 1.142 508 G CA 0.920 45.877 45.100 -0.239 0.000 0.793 508 G HN 0.650 nan 8.290 nan 0.000 0.534 509 Y N 1.277 121.497 120.300 -0.135 0.000 2.736 509 Y HA 0.102 4.659 4.550 0.011 0.000 0.298 509 Y C 1.204 177.053 175.900 -0.085 0.000 1.156 509 Y CA -0.363 57.687 58.100 -0.084 0.000 1.384 509 Y CB -0.553 37.877 38.460 -0.050 0.000 0.976 509 Y HN 0.286 nan 8.280 nan 0.000 0.556 510 I N -6.270 114.307 120.570 0.012 0.000 3.074 510 I HA 0.392 4.569 4.170 0.011 0.000 0.310 510 I C 1.194 177.274 176.117 -0.061 0.000 1.153 510 I CA -0.905 60.375 61.300 -0.033 0.000 0.993 510 I CB 1.440 39.372 38.000 -0.114 0.000 1.237 510 I HN -0.439 nan 8.210 nan 0.000 0.443 511 S N 1.903 117.583 115.700 -0.034 0.000 2.392 511 S HA -0.167 4.309 4.470 0.011 0.000 0.225 511 S C 0.535 175.110 174.600 -0.042 0.000 1.041 511 S CA 1.790 59.976 58.200 -0.024 0.000 1.100 511 S CB -0.801 62.400 63.200 0.002 0.000 1.029 511 S HN 0.796 nan 8.310 nan 0.000 0.424 512 N N 0.899 119.566 118.700 -0.056 0.000 2.488 512 N HA 0.539 5.285 4.740 0.011 0.000 0.274 512 N C -0.429 174.988 175.510 -0.154 0.000 1.111 512 N CA 0.329 53.346 53.050 -0.055 0.000 0.974 512 N CB 0.981 39.466 38.487 -0.004 0.000 1.089 512 N HN 0.355 nan 8.380 nan 0.000 0.465 513 A N 1.345 124.111 122.820 -0.090 0.000 2.579 513 A HA 0.060 4.386 4.320 0.011 0.000 0.254 513 A C -0.956 176.607 177.584 -0.036 0.000 0.873 513 A CA -0.563 51.389 52.037 -0.142 0.000 1.106 513 A CB -0.530 18.383 19.000 -0.144 0.000 1.222 513 A HN 0.655 nan 8.150 nan 0.000 0.470 514 Y N 1.606 121.861 120.300 -0.074 0.000 2.436 514 Y HA 0.516 5.073 4.550 0.011 0.000 0.336 514 Y C -0.136 175.778 175.900 0.023 0.000 1.049 514 Y CA -0.472 57.622 58.100 -0.010 0.000 1.294 514 Y CB 0.256 38.736 38.460 0.033 0.000 1.179 514 Y HN 0.196 nan 8.280 nan 0.000 0.520 515 K N 6.535 127.043 120.400 0.180 0.000 2.227 515 K HA 0.154 4.481 4.320 0.011 0.000 0.280 515 K C -0.265 176.447 176.600 0.187 0.000 1.041 515 K CA -0.402 55.920 56.287 0.058 0.000 0.905 515 K CB 0.825 33.360 32.500 0.057 0.000 1.068 515 K HN 0.788 nan 8.250 nan 0.000 0.470 516 F N 2.684 122.588 119.950 -0.076 0.000 2.714 516 F HA 0.026 4.559 4.527 0.011 0.000 0.294 516 F C -0.129 175.722 175.800 0.085 0.000 1.120 516 F CA 0.313 58.333 58.000 0.033 0.000 1.398 516 F CB 0.473 39.423 39.000 -0.084 0.000 1.120 516 F HN 0.736 nan 8.300 nan 0.000 0.589 517 D N -3.207 117.218 120.400 0.041 0.000 3.235 517 D HA 0.054 4.701 4.640 0.011 0.000 0.360 517 D C 0.256 176.607 176.300 0.085 0.000 1.465 517 D CA -0.518 53.468 54.000 -0.024 0.000 0.874 517 D CB -0.470 40.290 40.800 -0.066 0.000 1.465 517 D HN -0.174 nan 8.370 nan 0.000 0.533 518 N N -0.750 117.972 118.700 0.037 0.000 2.060 518 N HA -0.123 4.624 4.740 0.011 0.000 0.195 518 N C 0.404 175.907 175.510 -0.013 0.000 1.028 518 N CA 2.053 55.116 53.050 0.021 0.000 0.861 518 N CB -0.122 38.343 38.487 -0.037 0.000 1.029 518 N HN 0.567 nan 8.380 nan 0.000 0.428 519 R N 0.753 121.247 120.500 -0.009 0.000 2.521 519 R HA 0.629 4.976 4.340 0.011 0.000 0.295 519 R C -0.475 175.925 176.300 0.168 0.000 1.183 519 R CA 0.227 56.283 56.100 -0.073 0.000 0.957 519 R CB 0.555 30.719 30.300 -0.227 0.000 1.171 519 R HN 0.343 nan 8.270 nan 0.000 0.494 520 T N -0.830 113.954 114.554 0.383 0.000 3.041 520 T HA 0.502 4.859 4.350 0.011 0.000 0.359 520 T C -0.022 174.813 174.700 0.224 0.000 1.846 520 T CA 0.071 62.340 62.100 0.281 0.000 1.066 520 T CB 0.046 69.063 68.868 0.248 0.000 1.774 520 T HN 0.856 nan 8.240 nan 0.000 0.509 521 c N 0.639 119.317 118.600 0.130 0.000 3.341 521 c HA 1.164 5.740 4.570 0.011 0.000 0.084 521 c C 0.693 174.674 174.090 -0.181 0.000 2.358 521 c CA 0.855 57.150 56.329 -0.057 0.000 1.712 521 c CB 0.368 42.797 42.510 -0.135 0.000 2.847 521 c HN 2.132 nan 8.230 nan 0.000 0.400 522 K N -0.500 119.893 120.400 -0.011 0.000 9.190 522 K HA 0.327 4.653 4.320 0.011 0.000 1.062 522 K C -1.220 175.446 176.600 0.111 0.000 1.096 522 K CA -0.025 56.270 56.287 0.013 0.000 0.796 522 K CB -1.421 30.873 32.500 -0.343 0.000 1.276 522 K HN 0.611 nan 8.250 nan 0.000 0.512 523 I N 0.856 121.567 120.570 0.235 0.000 2.638 523 I HA 0.199 4.375 4.170 0.011 0.000 0.286 523 I C 1.240 177.494 176.117 0.228 0.000 1.088 523 I CA -0.278 61.149 61.300 0.212 0.000 1.397 523 I CB 1.345 39.467 38.000 0.203 0.000 1.414 523 I HN 0.783 nan 8.210 nan 0.000 0.566 524 c N 6.930 125.637 118.600 0.179 0.000 3.297 524 c HA 0.108 4.685 4.570 0.011 0.000 0.533 524 c C 0.573 174.796 174.090 0.223 0.000 1.228 524 c CA 0.253 56.698 56.329 0.194 0.000 1.402 524 c CB -2.868 39.712 42.510 0.117 0.000 1.728 524 c HN 0.826 nan 8.230 nan 0.000 0.637 525 H N 0.211 119.338 119.070 0.096 0.000 4.512 525 H HA -0.146 4.416 4.556 0.011 0.000 0.252 525 H C -2.085 173.271 175.328 0.046 0.000 0.544 525 H CA 0.506 56.588 56.048 0.057 0.000 0.682 525 H CB -0.640 29.137 29.762 0.025 0.000 0.983 525 H HN 0.154 nan 8.280 nan 0.000 0.303 526 P HA -0.122 nan 4.420 nan 0.000 0.216 526 P C -0.091 177.268 177.300 0.098 0.000 1.154 526 P CA 2.011 65.009 63.100 -0.170 0.000 0.865 526 P CB 0.157 31.680 31.700 -0.296 0.000 0.789 527 E N -1.990 118.464 120.200 0.424 0.000 2.121 527 E HA 0.292 4.648 4.350 0.011 0.000 0.255 527 E C -0.253 176.442 176.600 0.159 0.000 0.906 527 E CA -0.112 56.441 56.400 0.256 0.000 0.745 527 E CB -0.190 29.639 29.700 0.216 0.000 1.155 527 E HN 0.005 nan 8.360 nan 0.000 0.424 528 c N 0.941 119.601 118.600 0.099 0.000 5.362 528 c HA 0.165 4.741 4.570 0.011 0.000 0.423 528 c C 1.725 175.838 174.090 0.038 0.000 0.913 528 c CA 0.551 56.913 56.329 0.055 0.000 2.429 528 c CB -0.310 42.234 42.510 0.057 0.000 2.750 528 c HN 0.797 nan 8.230 nan 0.000 0.380 529 R N -0.256 120.270 120.500 0.043 0.000 4.059 529 R HA -0.185 4.161 4.340 0.011 0.000 0.421 529 R C 0.406 176.717 176.300 0.017 0.000 1.034 529 R CA 3.134 59.252 56.100 0.029 0.000 1.621 529 R CB -3.020 27.293 30.300 0.022 0.000 2.247 529 R HN 2.242 nan 8.270 nan 0.000 0.540 530 T N -2.609 111.955 114.554 0.016 0.000 3.933 530 T HA 0.667 5.023 4.350 0.011 0.000 0.379 530 T C 0.212 174.916 174.700 0.006 0.000 1.232 530 T CA 0.540 62.642 62.100 0.004 0.000 1.122 530 T CB -0.164 68.701 68.868 -0.006 0.000 1.239 530 T HN 2.181 nan 8.240 nan 0.000 0.475 531 c N -0.099 118.507 118.600 0.011 0.000 3.175 531 c HA 1.021 5.597 4.570 0.011 0.000 0.375 531 c C 0.647 174.747 174.090 0.017 0.000 2.777 531 c CA 0.363 56.697 56.329 0.009 0.000 1.221 531 c CB 1.146 43.663 42.510 0.011 0.000 3.182 531 c HN 1.855 nan 8.230 nan 0.000 0.440 532 N N -0.766 117.940 118.700 0.011 0.000 2.393 532 N HA 0.581 5.327 4.740 0.011 0.000 0.256 532 N C -0.239 175.255 175.510 -0.027 0.000 1.449 532 N CA 0.633 53.706 53.050 0.038 0.000 0.887 532 N CB 0.302 38.800 38.487 0.018 0.000 1.374 532 N HN 1.888 nan 8.380 nan 0.000 0.503 538 H N -2.637 116.376 119.070 -0.095 0.000 4.560 538 H HA 0.345 4.908 4.556 0.011 0.000 0.259 538 H C 1.046 176.340 175.328 -0.056 0.000 0.556 538 H CA -0.027 55.982 56.048 -0.066 0.000 0.698 538 H CB -1.456 28.274 29.762 -0.053 0.000 1.001 538 H HN 2.591 nan 8.280 nan 0.000 0.304 539 c N -2.311 116.267 118.600 -0.038 0.000 3.270 539 c HA 0.915 5.492 4.570 0.011 0.000 0.310 539 c C 1.058 175.137 174.090 -0.018 0.000 1.453 539 c CA 1.232 57.546 56.329 -0.025 0.000 1.115 539 c CB 0.582 43.082 42.510 -0.017 0.000 1.647 539 c HN 2.656 nan 8.230 nan 0.000 0.400 540 Q N 0.432 120.226 119.800 -0.011 0.000 2.225 540 Q HA 0.463 4.809 4.340 0.011 0.000 0.357 540 Q C 0.679 176.677 176.000 -0.005 0.000 1.007 540 Q CA 0.791 56.588 55.803 -0.009 0.000 0.776 540 Q CB -0.803 27.929 28.738 -0.010 0.000 2.677 540 Q HN 0.878 nan 8.270 nan 0.000 0.438 541 E N 1.020 121.220 120.200 -0.001 0.000 1.774 541 E HA 0.244 4.601 4.350 0.011 0.000 0.265 541 E C -0.409 176.196 176.600 0.009 0.000 1.207 541 E CA -0.529 55.873 56.400 0.003 0.000 1.054 541 E CB -0.417 29.286 29.700 0.004 0.000 1.074 541 E HN 0.514 nan 8.360 nan 0.000 0.433 542 C N 2.273 121.578 119.300 0.007 0.000 2.779 542 C HA 0.307 4.773 4.460 0.011 0.000 0.334 542 C C 1.265 176.266 174.990 0.018 0.000 1.406 542 C CA 0.099 59.124 59.018 0.012 0.000 2.281 542 C CB -0.077 27.665 27.740 0.004 0.000 2.437 542 C HN 0.665 nan 8.230 nan 0.000 0.748 543 V N -0.369 119.560 119.914 0.025 0.000 6.972 543 V HA 0.679 4.806 4.120 0.011 0.000 0.271 543 V C 0.803 176.911 176.094 0.024 0.000 1.690 543 V CA 0.750 63.067 62.300 0.028 0.000 0.593 543 V CB -0.797 31.050 31.823 0.039 0.000 1.625 543 V HN 1.187 nan 8.190 nan 0.000 0.356 544 H N -2.261 116.826 119.070 0.029 0.000 3.547 544 H HA 0.915 5.477 4.556 0.011 0.000 0.202 544 H C 1.142 176.487 175.328 0.028 0.000 1.614 544 H CA 0.506 56.568 56.048 0.024 0.000 1.663 544 H CB -0.212 29.562 29.762 0.021 0.000 1.038 544 H HN 2.148 nan 8.280 nan 0.000 0.903 545 V N 0.000 119.929 119.914 0.025 0.000 2.409 545 V HA 0.000 4.127 4.120 0.011 0.000 0.244 545 V CA 0.000 62.315 62.300 0.025 0.000 1.235 545 V CB 0.000 31.837 31.823 0.022 0.000 1.184 545 V HN 0.000 nan 8.190 nan 0.000 0.556