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 3fmp_1_A DATA FIRST_RESID 9 DATA SEQUENCE IPEREMKDFQ FRALKKVRIF DSPEELPKER SSLLAVSNKY GLVFAGGASG DATA SEQUENCE LQIFPTKNLL IQNKPGDDPN KIVDKVQGLL VPMKFPIHHL ALSCDNLTLS DATA SEQUENCE ACMMSSEYGS IIAFFDVRTF SNEAKQQKRP FAYHKLLKDA GGMVIDMKWN DATA SEQUENCE PTVPSMVAVC LADGSIAVLQ VTETVKVCAT LPSTVAVTSV CWSPKGKQLA DATA SEQUENCE VGKQNGTVVQ YLPTLQEKKV IPCPPFYESD HPVRVLDVLW IGTYVFAIVY DATA SEQUENCE AAADGTLETS PDVVMALLPK KEEKHPEIFV NFMEPCYGSC TERQHHYYLS DATA SEQUENCE YIEEWDLVLA ASAASTEVSI LARQSDQINW ESWLLEDSSR AELPVTDKSD DATA SEQUENCE DSLPMGVVVD YTNQVEITIS DEKTLPPAPV LMLLSTDGVL CPFYMINQNP DATA SEQUENCE GVKSLIKTPE RLSLEGERQP 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 175.964 176.117 -0.254 0.000 1.063 9 I CA 0.000 60.927 61.300 -0.621 0.000 1.566 9 I CB 0.000 37.801 38.000 -0.332 0.000 1.214 10 P HA 0.471 nan 4.420 nan 0.000 0.276 10 P C -0.682 176.786 177.300 0.280 0.000 1.261 10 P CA 0.370 63.551 63.100 0.135 0.000 0.800 10 P CB 1.528 33.341 31.700 0.188 0.000 1.066 11 E N -0.459 119.871 120.200 0.215 0.000 2.433 11 E HA 0.578 4.928 4.350 0.000 0.000 0.278 11 E C -0.801 175.912 176.600 0.189 0.000 0.976 11 E CA -0.865 55.669 56.400 0.224 0.000 0.793 11 E CB 2.805 32.605 29.700 0.168 0.000 1.311 11 E HN 0.362 nan 8.360 nan 0.000 0.460 12 R N 1.612 122.231 120.500 0.198 0.000 2.572 12 R HA 0.124 4.464 4.340 0.000 0.000 0.273 12 R C -1.363 174.965 176.300 0.046 0.000 1.168 12 R CA -0.328 55.848 56.100 0.126 0.000 1.021 12 R CB 1.494 31.895 30.300 0.168 0.000 1.249 12 R HN 0.556 nan 8.270 nan 0.000 0.423 13 E N 3.270 123.468 120.200 -0.003 0.000 2.351 13 E HA -0.014 4.336 4.350 0.000 0.000 0.266 13 E C -0.534 175.967 176.600 -0.165 0.000 1.031 13 E CA 0.258 56.629 56.400 -0.048 0.000 0.911 13 E CB 0.738 30.419 29.700 -0.030 0.000 0.986 13 E HN 0.234 nan 8.360 nan 0.000 0.446 14 M N 4.436 123.895 119.600 -0.235 0.000 2.066 14 M HA 0.129 4.609 4.480 0.000 0.000 0.340 14 M C 0.306 176.456 176.300 -0.250 0.000 1.053 14 M CA 0.023 55.060 55.300 -0.437 0.000 0.983 14 M CB 0.997 33.099 32.600 -0.830 0.000 1.520 14 M HN 0.290 nan 8.290 nan 0.000 0.428 15 K N 1.913 122.183 120.400 -0.216 0.000 2.323 15 K HA 0.097 4.417 4.320 0.000 0.000 0.197 15 K C -0.130 176.381 176.600 -0.149 0.000 1.043 15 K CA 0.844 57.047 56.287 -0.141 0.000 0.997 15 K CB 0.525 32.961 32.500 -0.107 0.000 0.807 15 K HN 0.650 nan 8.250 nan 0.000 0.497 16 D N -0.082 120.197 120.400 -0.203 0.000 2.358 16 D HA 0.064 4.704 4.640 0.000 0.000 0.224 16 D C -1.115 175.094 176.300 -0.151 0.000 1.123 16 D CA 0.157 54.053 54.000 -0.174 0.000 0.833 16 D CB 0.162 40.860 40.800 -0.169 0.000 0.946 16 D HN 0.085 nan 8.370 nan 0.000 0.505 17 F N 2.396 122.146 119.950 -0.333 0.000 2.539 17 F HA 0.275 4.802 4.527 0.000 0.000 0.318 17 F C -1.348 174.316 175.800 -0.226 0.000 1.135 17 F CA -0.723 57.105 58.000 -0.288 0.000 0.915 17 F CB 1.397 40.226 39.000 -0.284 0.000 1.176 17 F HN -0.242 nan 8.300 nan 0.000 0.440 18 Q N 5.975 125.300 119.800 -0.791 0.000 2.269 18 Q HA 0.286 4.626 4.340 0.000 0.000 0.263 18 Q C -1.830 173.858 176.000 -0.519 0.000 0.983 18 Q CA -0.742 54.784 55.803 -0.462 0.000 0.777 18 Q CB 1.497 30.123 28.738 -0.186 0.000 1.273 18 Q HN 0.575 nan 8.270 nan 0.000 0.440 19 F N 2.327 122.153 119.950 -0.207 0.000 2.502 19 F HA 0.161 4.688 4.527 0.000 0.000 0.361 19 F C 1.027 176.889 175.800 0.104 0.000 1.157 19 F CA 0.093 58.069 58.000 -0.039 0.000 1.096 19 F CB 0.306 39.258 39.000 -0.080 0.000 1.141 19 F HN 0.367 nan 8.300 nan 0.000 0.579 20 R N 3.338 124.027 120.500 0.315 0.000 2.215 20 R HA 0.642 4.982 4.340 0.000 0.000 0.336 20 R C -0.388 176.061 176.300 0.248 0.000 0.996 20 R CA -0.601 55.667 56.100 0.281 0.000 0.847 20 R CB 0.673 31.116 30.300 0.239 0.000 1.127 20 R HN 0.678 nan 8.270 nan 0.000 0.465 21 A N 4.671 127.614 122.820 0.205 0.000 2.445 21 A HA 0.299 4.619 4.320 0.000 0.000 0.242 21 A C -0.400 177.005 177.584 -0.299 0.000 1.075 21 A CA -0.329 51.597 52.037 -0.185 0.000 0.777 21 A CB 0.335 19.130 19.000 -0.341 0.000 1.013 21 A HN 0.592 nan 8.150 nan 0.000 0.493 22 L N 1.038 121.961 121.223 -0.500 0.000 2.416 22 L HA 0.388 4.728 4.340 0.000 0.000 0.263 22 L C 0.817 177.486 176.870 -0.334 0.000 1.065 22 L CA -0.292 54.311 54.840 -0.394 0.000 0.798 22 L CB 0.359 42.141 42.059 -0.462 0.000 1.267 22 L HN 0.661 nan 8.230 nan 0.000 0.467 23 K N 0.631 120.892 120.400 -0.232 0.000 2.382 23 K HA 0.136 4.456 4.320 0.000 0.000 0.275 23 K C -0.521 175.941 176.600 -0.230 0.000 1.009 23 K CA -0.128 56.042 56.287 -0.195 0.000 0.970 23 K CB 0.282 32.700 32.500 -0.137 0.000 0.934 23 K HN 0.366 nan 8.250 nan 0.000 0.479 24 K N 1.809 122.085 120.400 -0.206 0.000 2.297 24 K HA 0.168 4.488 4.320 0.000 0.000 0.286 24 K C -0.540 175.958 176.600 -0.170 0.000 1.053 24 K CA -0.433 55.733 56.287 -0.203 0.000 0.940 24 K CB 1.039 33.443 32.500 -0.160 0.000 1.019 24 K HN 0.188 nan 8.250 nan 0.000 0.475 25 V N 3.825 123.624 119.914 -0.192 0.000 2.427 25 V HA 0.233 4.353 4.120 0.000 0.000 0.286 25 V C 0.178 176.173 176.094 -0.165 0.000 1.034 25 V CA -0.804 61.381 62.300 -0.192 0.000 0.893 25 V CB 1.301 32.966 31.823 -0.263 0.000 0.982 25 V HN 0.677 nan 8.190 nan 0.000 0.452 26 R N 4.068 124.490 120.500 -0.130 0.000 2.298 26 R HA 0.429 4.769 4.340 0.000 0.000 0.310 26 R C 0.109 176.324 176.300 -0.141 0.000 1.068 26 R CA 0.054 56.096 56.100 -0.097 0.000 0.957 26 R CB 0.518 30.781 30.300 -0.061 0.000 1.003 26 R HN 0.739 nan 8.270 nan 0.000 0.454 27 I N 3.235 123.710 120.570 -0.159 0.000 3.196 27 I HA 0.165 4.335 4.170 0.000 0.000 0.248 27 I C 0.018 175.896 176.117 -0.398 0.000 1.105 27 I CA -0.119 60.979 61.300 -0.336 0.000 1.482 27 I CB 0.018 37.731 38.000 -0.478 0.000 1.400 27 I HN 0.406 nan 8.210 nan 0.000 0.464 28 F N 0.711 120.668 119.950 0.011 0.000 2.457 28 F HA 0.350 4.877 4.527 0.000 0.000 0.330 28 F C 0.114 175.916 175.800 0.004 0.000 1.069 28 F CA -0.807 57.201 58.000 0.014 0.000 1.009 28 F CB 0.412 39.422 39.000 0.016 0.000 1.276 28 F HN -0.130 nan 8.300 nan 0.000 0.492 29 D N -0.099 120.443 120.400 0.238 0.000 2.210 29 D HA 0.082 4.722 4.640 0.000 0.000 0.249 29 D C -0.390 175.973 176.300 0.104 0.000 1.062 29 D CA -0.105 53.968 54.000 0.122 0.000 0.891 29 D CB 1.676 42.528 40.800 0.086 0.000 1.186 29 D HN 0.312 nan 8.370 nan 0.000 0.432 30 S N 2.408 118.148 115.700 0.067 0.000 2.629 30 S HA 0.083 4.553 4.470 0.000 0.000 0.302 30 S C -2.096 172.527 174.600 0.038 0.000 1.244 30 S CA -1.066 57.163 58.200 0.049 0.000 1.098 30 S CB 0.047 63.267 63.200 0.033 0.000 0.858 30 S HN 0.224 nan 8.310 nan 0.000 0.502 31 P HA 0.168 nan 4.420 nan 0.000 0.271 31 P C 0.481 177.789 177.300 0.013 0.000 1.218 31 P CA -0.255 62.854 63.100 0.015 0.000 0.780 31 P CB 0.646 32.345 31.700 -0.001 0.000 0.901 32 E N 0.746 120.953 120.200 0.012 0.000 2.085 32 E HA -0.146 4.204 4.350 0.000 0.000 0.194 32 E C 0.454 177.059 176.600 0.007 0.000 0.994 32 E CA 1.271 57.677 56.400 0.010 0.000 0.801 32 E CB 0.234 29.940 29.700 0.010 0.000 0.743 32 E HN 0.592 nan 8.360 nan 0.000 0.453 33 E N 0.169 120.372 120.200 0.004 0.000 2.264 33 E HA 0.255 4.605 4.350 0.000 0.000 0.260 33 E C -0.959 175.641 176.600 -0.000 0.000 0.961 33 E CA -0.916 55.485 56.400 0.002 0.000 0.834 33 E CB 1.570 31.270 29.700 0.000 0.000 1.230 33 E HN -0.085 nan 8.360 nan 0.000 0.412 34 L N 3.042 124.264 121.223 -0.002 0.000 2.315 34 L HA 0.228 4.568 4.340 0.000 0.000 0.283 34 L C -2.344 174.523 176.870 -0.005 0.000 1.089 34 L CA -1.775 53.063 54.840 -0.003 0.000 0.833 34 L CB 0.274 42.329 42.059 -0.006 0.000 1.170 34 L HN 0.197 nan 8.230 nan 0.000 0.442 35 P HA 0.051 nan 4.420 nan 0.000 0.258 35 P C 0.087 177.388 177.300 0.002 0.000 1.563 35 P CA 0.301 63.401 63.100 0.000 0.000 1.241 35 P CB 0.096 31.798 31.700 0.003 0.000 1.811 36 K N 1.198 121.593 120.400 -0.009 0.000 2.001 36 K HA -0.088 4.232 4.320 0.000 0.000 0.208 36 K C 0.643 177.231 176.600 -0.019 0.000 1.048 36 K CA 1.020 57.294 56.287 -0.022 0.000 0.932 36 K CB 0.047 32.529 32.500 -0.031 0.000 0.715 36 K HN 0.479 nan 8.250 nan 0.000 0.437 37 E N 1.002 121.194 120.200 -0.014 0.000 2.404 37 E HA 0.031 4.381 4.350 0.000 0.000 0.261 37 E C -0.332 176.281 176.600 0.020 0.000 1.074 37 E CA -0.211 56.178 56.400 -0.017 0.000 0.917 37 E CB 0.664 30.342 29.700 -0.038 0.000 0.965 37 E HN 0.064 nan 8.360 nan 0.000 0.433 38 R N 1.052 121.557 120.500 0.009 0.000 2.638 38 R HA 0.032 4.372 4.340 0.000 0.000 0.268 38 R C -0.776 175.618 176.300 0.157 0.000 1.006 38 R CA 0.758 56.891 56.100 0.055 0.000 1.088 38 R CB 0.212 30.474 30.300 -0.064 0.000 0.950 38 R HN 0.634 nan 8.270 nan 0.000 0.419 39 S N 0.629 116.498 115.700 0.283 0.000 2.578 39 S HA 0.273 4.743 4.470 0.000 0.000 0.285 39 S C -1.323 173.428 174.600 0.252 0.000 1.126 39 S CA -0.980 57.374 58.200 0.257 0.000 0.878 39 S CB 1.727 65.034 63.200 0.178 0.000 1.091 39 S HN 0.515 nan 8.310 nan 0.000 0.450 40 S N 2.158 117.894 115.700 0.059 0.000 2.561 40 S HA 0.702 5.172 4.470 0.000 0.000 0.303 40 S C -0.412 174.118 174.600 -0.118 0.000 1.110 40 S CA -0.794 57.384 58.200 -0.038 0.000 1.034 40 S CB 0.787 63.800 63.200 -0.312 0.000 1.010 40 S HN 0.817 nan 8.310 nan 0.000 0.482 41 L N 4.417 125.623 121.223 -0.029 0.000 3.298 41 L HA 0.431 4.771 4.340 0.000 0.000 0.296 41 L C -1.018 175.884 176.870 0.053 0.000 1.237 41 L CA 0.095 54.942 54.840 0.012 0.000 1.038 41 L CB 0.429 42.502 42.059 0.024 0.000 1.423 41 L HN 0.528 nan 8.230 nan 0.000 0.605 42 L N 0.509 121.749 121.223 0.029 0.000 2.356 42 L HA 0.700 5.041 4.340 0.000 0.000 0.277 42 L C 0.007 176.937 176.870 0.100 0.000 0.996 42 L CA -0.284 54.603 54.840 0.079 0.000 0.822 42 L CB 2.134 44.210 42.059 0.029 0.000 1.256 42 L HN -0.020 nan 8.230 nan 0.000 0.413 43 A N 3.249 126.178 122.820 0.182 0.000 2.299 43 A HA 0.857 5.177 4.320 0.000 0.000 0.332 43 A C -1.065 176.687 177.584 0.280 0.000 1.131 43 A CA -0.561 51.566 52.037 0.150 0.000 0.844 43 A CB 2.047 21.034 19.000 -0.022 0.000 1.251 43 A HN 0.419 nan 8.150 nan 0.000 0.486 44 V N 0.269 120.299 119.914 0.192 0.000 2.876 44 V HA 0.630 4.750 4.120 0.000 0.000 0.312 44 V C -0.074 176.148 176.094 0.213 0.000 1.085 44 V CA -0.362 62.088 62.300 0.249 0.000 0.945 44 V CB 2.343 34.252 31.823 0.144 0.000 1.017 44 V HN 1.009 nan 8.190 nan 0.000 0.428 45 S N 4.370 120.255 115.700 0.309 0.000 2.422 45 S HA 0.385 4.855 4.470 0.000 0.000 0.298 45 S C 0.686 175.374 174.600 0.146 0.000 1.118 45 S CA -0.578 57.758 58.200 0.227 0.000 1.083 45 S CB 0.388 63.810 63.200 0.370 0.000 0.971 45 S HN 0.806 nan 8.310 nan 0.000 0.478 46 N N 3.949 122.697 118.700 0.079 0.000 2.405 46 N HA 0.009 4.749 4.740 0.000 0.000 0.175 46 N C 1.550 177.041 175.510 -0.032 0.000 1.051 46 N CA 0.308 53.397 53.050 0.066 0.000 0.899 46 N CB 0.034 38.594 38.487 0.121 0.000 1.000 46 N HN 0.643 nan 8.380 nan 0.000 0.451 47 K N 0.597 120.899 120.400 -0.163 0.000 2.026 47 K HA -0.112 4.208 4.320 0.000 0.000 0.208 47 K C 0.290 176.640 176.600 -0.416 0.000 1.048 47 K CA 1.457 57.493 56.287 -0.419 0.000 0.929 47 K CB 0.029 32.057 32.500 -0.786 0.000 0.713 47 K HN 0.153 nan 8.250 nan 0.000 0.439 48 Y N -0.407 119.933 120.300 0.067 0.000 2.716 48 Y HA 0.367 4.917 4.550 0.000 0.000 0.260 48 Y C 0.238 176.183 175.900 0.076 0.000 1.141 48 Y CA -0.574 57.566 58.100 0.067 0.000 1.168 48 Y CB 0.794 39.299 38.460 0.075 0.000 1.189 48 Y HN 0.174 nan 8.280 nan 0.000 0.549 49 G N 1.975 110.878 108.800 0.173 0.000 2.325 49 G HA2 -0.238 3.722 3.960 0.000 0.000 0.274 49 G HA3 -0.238 3.722 3.960 0.000 0.000 0.274 49 G C -0.745 174.232 174.900 0.130 0.000 0.921 49 G CA 0.344 45.523 45.100 0.131 0.000 1.340 49 G HN 0.409 nan 8.290 nan 0.000 0.447 50 L N -0.559 120.761 121.223 0.162 0.000 2.479 50 L HA 0.838 5.178 4.340 0.000 0.000 0.255 50 L C -0.069 176.859 176.870 0.096 0.000 1.026 50 L CA -1.468 53.416 54.840 0.074 0.000 0.842 50 L CB 2.427 44.534 42.059 0.081 0.000 1.444 50 L HN 0.108 nan 8.230 nan 0.000 0.409 51 V N 0.262 120.081 119.914 -0.158 0.000 2.971 51 V HA 0.504 4.624 4.120 0.000 0.000 0.309 51 V C -1.477 174.434 176.094 -0.304 0.000 1.130 51 V CA -0.547 61.755 62.300 0.004 0.000 0.964 51 V CB 2.380 34.227 31.823 0.040 0.000 1.029 51 V HN 0.465 nan 8.190 nan 0.000 0.427 52 F N 2.051 122.024 119.950 0.039 0.000 2.532 52 F HA 0.741 5.268 4.527 0.000 0.000 0.365 52 F C 0.429 176.258 175.800 0.049 0.000 1.112 52 F CA -0.520 57.477 58.000 -0.004 0.000 1.082 52 F CB 1.653 40.633 39.000 -0.032 0.000 1.319 52 F HN 0.562 nan 8.300 nan 0.000 0.457 53 A N 2.321 125.248 122.820 0.179 0.000 2.260 53 A HA 0.791 5.111 4.320 0.000 0.000 0.314 53 A C 0.325 178.114 177.584 0.343 0.000 1.257 53 A CA -0.147 52.058 52.037 0.279 0.000 0.871 53 A CB 0.373 19.558 19.000 0.310 0.000 1.166 53 A HN 0.807 nan 8.150 nan 0.000 0.522 54 G N 0.545 109.499 108.800 0.257 0.000 2.857 54 G HA2 0.855 4.815 3.960 0.000 0.000 0.217 54 G HA3 0.855 4.815 3.960 0.000 0.000 0.217 54 G C 0.249 175.089 174.900 -0.099 0.000 1.357 54 G CA -0.381 44.804 45.100 0.142 0.000 1.033 54 G HN 2.027 nan 8.290 nan 0.000 0.571 55 G N -3.070 105.613 108.800 -0.194 0.000 2.357 55 G HA2 0.508 4.469 3.960 0.000 0.000 0.289 55 G HA3 0.508 4.469 3.960 0.000 0.000 0.289 55 G C -0.190 174.596 174.900 -0.189 0.000 1.302 55 G CA 0.163 45.019 45.100 -0.406 0.000 0.936 55 G HN 1.631 nan 8.290 nan 0.000 0.513 56 A N -0.439 122.278 122.820 -0.173 0.000 2.684 56 A HA 0.633 4.953 4.320 0.000 0.000 0.288 56 A C 1.013 178.583 177.584 -0.022 0.000 1.337 56 A CA 1.151 53.163 52.037 -0.041 0.000 0.946 56 A CB -0.785 18.206 19.000 -0.014 0.000 1.093 56 A HN 2.204 nan 8.150 nan 0.000 0.543 57 S N -2.073 113.610 115.700 -0.029 0.000 2.665 57 S HA 0.514 4.984 4.470 0.000 0.000 0.226 57 S C 0.332 175.019 174.600 0.145 0.000 0.773 57 S CA 0.298 58.531 58.200 0.055 0.000 1.041 57 S CB -0.698 62.547 63.200 0.076 0.000 1.570 57 S HN 2.123 nan 8.310 nan 0.000 0.470 58 G N 0.965 109.829 108.800 0.107 0.000 2.655 58 G HA2 0.218 4.178 3.960 0.000 0.000 0.680 58 G HA3 0.218 4.178 3.960 0.000 0.000 0.680 58 G C -1.310 173.688 174.900 0.163 0.000 1.302 58 G CA -0.454 44.720 45.100 0.124 0.000 0.872 58 G HN 1.405 nan 8.290 nan 0.000 0.540 59 L N -0.270 120.997 121.223 0.073 0.000 2.362 59 L HA 0.860 5.200 4.340 0.000 0.000 0.271 59 L C -0.214 176.591 176.870 -0.109 0.000 1.002 59 L CA -0.664 54.182 54.840 0.011 0.000 0.818 59 L CB 1.840 43.839 42.059 -0.101 0.000 1.298 59 L HN 0.766 nan 8.230 nan 0.000 0.420 60 Q N 4.708 124.425 119.800 -0.139 0.000 2.274 60 Q HA 0.510 4.850 4.340 0.000 0.000 0.268 60 Q C -1.583 174.098 176.000 -0.533 0.000 1.015 60 Q CA -0.700 54.887 55.803 -0.360 0.000 0.775 60 Q CB 2.653 31.227 28.738 -0.274 0.000 1.256 60 Q HN 0.537 nan 8.270 nan 0.000 0.442 61 I N 2.764 122.858 120.570 -0.794 0.000 2.378 61 I HA 0.452 4.622 4.170 0.000 0.000 0.291 61 I C -0.815 174.784 176.117 -0.862 0.000 0.992 61 I CA -0.214 60.576 61.300 -0.849 0.000 1.154 61 I CB 0.807 38.285 38.000 -0.871 0.000 1.315 61 I HN 0.404 nan 8.210 nan 0.000 0.448 62 F N 6.341 126.036 119.950 -0.424 0.000 2.551 62 F HA 0.591 5.118 4.527 0.000 0.000 0.316 62 F C -2.271 173.393 175.800 -0.226 0.000 1.089 62 F CA -2.341 55.497 58.000 -0.270 0.000 0.915 62 F CB 1.745 40.612 39.000 -0.221 0.000 1.186 62 F HN 0.256 nan 8.300 nan 0.000 0.456 63 P HA 0.148 nan 4.420 nan 0.000 0.276 63 P C 0.461 177.788 177.300 0.044 0.000 1.243 63 P CA 0.045 63.161 63.100 0.027 0.000 0.768 63 P CB 0.857 32.570 31.700 0.022 0.000 0.856 64 T N 2.838 117.412 114.554 0.032 0.000 2.788 64 T HA -0.182 4.168 4.350 0.000 0.000 0.268 64 T C 1.475 176.170 174.700 -0.010 0.000 1.044 64 T CA 1.423 63.529 62.100 0.010 0.000 1.139 64 T CB -0.340 68.543 68.868 0.025 0.000 0.867 64 T HN 0.564 nan 8.240 nan 0.000 0.454 65 K N 1.193 121.598 120.400 0.009 0.000 2.442 65 K HA -0.058 4.263 4.320 0.000 0.000 0.198 65 K C 1.334 177.925 176.600 -0.014 0.000 1.044 65 K CA 1.246 57.535 56.287 0.003 0.000 0.948 65 K CB -0.182 32.328 32.500 0.017 0.000 0.762 65 K HN 0.170 nan 8.250 nan 0.000 0.472 66 N N 0.739 119.430 118.700 -0.014 0.000 2.463 66 N HA 0.037 4.777 4.740 0.000 0.000 0.181 66 N C 1.095 176.540 175.510 -0.108 0.000 1.078 66 N CA 0.632 53.665 53.050 -0.028 0.000 0.902 66 N CB 0.124 38.634 38.487 0.038 0.000 0.970 66 N HN 0.232 nan 8.380 nan 0.000 0.451 67 L N -0.537 120.592 121.223 -0.157 0.000 2.607 67 L HA 0.244 4.584 4.340 0.000 0.000 0.228 67 L C -0.531 176.216 176.870 -0.205 0.000 1.123 67 L CA 0.095 54.777 54.840 -0.263 0.000 0.890 67 L CB 0.258 42.120 42.059 -0.329 0.000 1.103 67 L HN -0.043 nan 8.230 nan 0.000 0.468 68 L N 0.794 121.934 121.223 -0.138 0.000 2.345 68 L HA 0.442 4.782 4.340 0.000 0.000 0.274 68 L C -0.656 176.161 176.870 -0.089 0.000 0.999 68 L CA 0.164 54.928 54.840 -0.126 0.000 0.849 68 L CB 1.563 43.576 42.059 -0.076 0.000 1.220 68 L HN -0.066 nan 8.230 nan 0.000 0.422 69 I N 2.707 123.207 120.570 -0.116 0.000 2.466 69 I HA 0.286 4.456 4.170 0.000 0.000 0.279 69 I C 0.032 176.107 176.117 -0.069 0.000 1.033 69 I CA -0.475 60.779 61.300 -0.077 0.000 1.123 69 I CB 1.339 39.286 38.000 -0.088 0.000 1.237 69 I HN 0.550 nan 8.210 nan 0.000 0.460 70 Q N 4.705 124.503 119.800 -0.003 0.000 2.349 70 Q HA 0.116 4.456 4.340 0.000 0.000 0.287 70 Q C -0.266 175.734 176.000 0.001 0.000 1.044 70 Q CA 0.347 56.171 55.803 0.035 0.000 0.918 70 Q CB 0.666 29.465 28.738 0.102 0.000 1.242 70 Q HN 0.532 nan 8.270 nan 0.000 0.405 71 N N 2.794 121.494 118.700 0.000 0.000 2.444 71 N HA 0.099 4.839 4.740 0.000 0.000 0.271 71 N C -0.753 174.760 175.510 0.005 0.000 1.069 71 N CA -0.089 52.955 53.050 -0.011 0.000 0.965 71 N CB 0.986 39.462 38.487 -0.018 0.000 1.092 71 N HN 0.234 nan 8.380 nan 0.000 0.476 72 K N 1.921 122.320 120.400 -0.002 0.000 2.107 72 K HA 0.286 4.607 4.320 0.000 0.000 0.251 72 K C -2.326 174.275 176.600 0.001 0.000 1.012 72 K CA -1.473 54.815 56.287 0.001 0.000 0.920 72 K CB 0.287 32.786 32.500 -0.003 0.000 1.033 72 K HN 0.283 nan 8.250 nan 0.000 0.478 73 P HA 0.050 nan 4.420 nan 0.000 0.263 73 P C 0.132 177.432 177.300 -0.001 0.000 1.276 73 P CA 0.464 63.565 63.100 0.002 0.000 0.986 73 P CB 0.346 32.047 31.700 0.002 0.000 1.105 74 G N 2.650 111.449 108.800 -0.002 0.000 3.505 74 G HA2 -0.123 3.837 3.960 0.000 0.000 0.210 74 G HA3 -0.123 3.837 3.960 0.000 0.000 0.210 74 G C -0.439 174.457 174.900 -0.006 0.000 1.047 74 G CA -0.585 44.512 45.100 -0.004 0.000 0.884 74 G HN 0.425 nan 8.290 nan 0.000 0.434 75 D N 2.003 122.398 120.400 -0.009 0.000 2.423 75 D HA 0.403 5.043 4.640 0.000 0.000 0.238 75 D C -0.105 176.187 176.300 -0.013 0.000 1.142 75 D CA -0.028 53.963 54.000 -0.014 0.000 0.884 75 D CB 0.945 41.732 40.800 -0.021 0.000 1.199 75 D HN 0.162 nan 8.370 nan 0.000 0.438 76 D N 1.533 121.923 120.400 -0.015 0.000 2.358 76 D HA 0.040 4.680 4.640 0.000 0.000 0.258 76 D C -1.580 174.706 176.300 -0.023 0.000 1.223 76 D CA -1.765 52.226 54.000 -0.015 0.000 0.886 76 D CB 1.032 41.824 40.800 -0.014 0.000 1.120 76 D HN 0.083 nan 8.370 nan 0.000 0.482 77 P HA -0.014 nan 4.420 nan 0.000 0.239 77 P C -0.045 177.230 177.300 -0.041 0.000 1.184 77 P CA 0.566 63.645 63.100 -0.034 0.000 0.760 77 P CB 0.329 32.019 31.700 -0.016 0.000 0.884 78 N N -0.769 117.914 118.700 -0.029 0.000 2.332 78 N HA 0.037 4.777 4.740 0.000 0.000 0.190 78 N C 0.610 176.100 175.510 -0.034 0.000 1.117 78 N CA -0.245 52.788 53.050 -0.028 0.000 0.883 78 N CB 0.059 38.540 38.487 -0.010 0.000 1.089 78 N HN 0.024 nan 8.380 nan 0.000 0.480 79 K N 1.949 122.329 120.400 -0.033 0.000 2.511 79 K HA 0.040 4.360 4.320 0.000 0.000 0.280 79 K C -0.499 176.070 176.600 -0.051 0.000 1.008 79 K CA 0.278 56.543 56.287 -0.036 0.000 1.050 79 K CB 0.341 32.822 32.500 -0.032 0.000 0.889 79 K HN 0.039 nan 8.250 nan 0.000 0.484 80 I N 4.094 124.634 120.570 -0.050 0.000 2.499 80 I HA 0.087 4.257 4.170 0.000 0.000 0.296 80 I C -0.149 175.930 176.117 -0.064 0.000 0.992 80 I CA -1.116 60.146 61.300 -0.064 0.000 1.297 80 I CB 1.757 39.723 38.000 -0.056 0.000 1.410 80 I HN 0.316 nan 8.210 nan 0.000 0.507 81 V N 5.762 125.628 119.914 -0.081 0.000 2.389 81 V HA 0.016 4.136 4.120 0.000 0.000 0.264 81 V C 0.770 176.816 176.094 -0.079 0.000 1.049 81 V CA -0.094 62.159 62.300 -0.078 0.000 0.932 81 V CB 0.714 32.480 31.823 -0.094 0.000 1.011 81 V HN 0.735 nan 8.190 nan 0.000 0.475 82 D N 3.577 123.942 120.400 -0.059 0.000 2.088 82 D HA -0.023 4.617 4.640 0.000 0.000 0.196 82 D C 0.799 177.062 176.300 -0.062 0.000 0.983 82 D CA 1.507 55.476 54.000 -0.052 0.000 0.846 82 D CB 0.362 41.140 40.800 -0.035 0.000 0.992 82 D HN 0.475 nan 8.370 nan 0.000 0.448 83 K N -0.503 119.866 120.400 -0.051 0.000 2.426 83 K HA 0.578 4.898 4.320 0.000 0.000 0.251 83 K C -1.301 175.278 176.600 -0.035 0.000 0.941 83 K CA -0.634 55.625 56.287 -0.046 0.000 0.808 83 K CB 3.505 35.986 32.500 -0.031 0.000 1.265 83 K HN -0.202 nan 8.250 nan 0.000 0.432 84 V N 2.032 121.938 119.914 -0.013 0.000 2.760 84 V HA 0.210 4.330 4.120 0.000 0.000 0.309 84 V C -0.755 175.422 176.094 0.139 0.000 1.077 84 V CA -0.839 61.465 62.300 0.006 0.000 0.910 84 V CB 2.042 33.803 31.823 -0.103 0.000 1.008 84 V HN 0.690 nan 8.190 nan 0.000 0.424 85 Q N 1.830 121.690 119.800 0.100 0.000 2.293 85 Q HA 0.533 4.873 4.340 0.000 0.000 0.263 85 Q C 0.118 176.161 176.000 0.072 0.000 1.002 85 Q CA 0.386 56.228 55.803 0.066 0.000 0.910 85 Q CB 1.344 30.087 28.738 0.008 0.000 1.185 85 Q HN 1.000 nan 8.270 nan 0.000 0.401 86 G N 2.452 111.159 108.800 -0.154 0.000 3.058 86 G HA2 0.484 4.444 3.960 0.000 0.000 0.282 86 G HA3 0.484 4.444 3.960 0.000 0.000 0.282 86 G C -1.950 172.672 174.900 -0.464 0.000 1.248 86 G CA -0.660 44.097 45.100 -0.572 0.000 0.822 86 G HN 0.528 nan 8.290 nan 0.000 0.579 87 L N 0.093 120.962 121.223 -0.591 0.000 2.322 87 L HA 0.803 5.143 4.340 0.000 0.000 0.281 87 L C -1.083 175.545 176.870 -0.403 0.000 1.014 87 L CA -0.891 53.714 54.840 -0.392 0.000 0.815 87 L CB 1.686 43.538 42.059 -0.345 0.000 1.247 87 L HN 0.451 nan 8.230 nan 0.000 0.421 88 L N 6.223 127.294 121.223 -0.253 0.000 2.282 88 L HA 0.585 4.925 4.340 0.000 0.000 0.288 88 L C -1.058 175.736 176.870 -0.127 0.000 1.033 88 L CA -0.133 54.594 54.840 -0.188 0.000 0.807 88 L CB 1.604 43.592 42.059 -0.118 0.000 1.209 88 L HN 0.417 nan 8.230 nan 0.000 0.423 89 V N 7.927 127.765 119.914 -0.126 0.000 2.275 89 V HA 0.383 4.503 4.120 0.000 0.000 0.272 89 V C -1.985 174.113 176.094 0.007 0.000 1.028 89 V CA -1.537 60.735 62.300 -0.047 0.000 0.810 89 V CB 0.914 32.683 31.823 -0.089 0.000 1.043 89 V HN 0.744 nan 8.190 nan 0.000 0.453 90 P HA 0.103 nan 4.420 nan 0.000 0.267 90 P C -0.430 176.909 177.300 0.065 0.000 1.195 90 P CA 0.428 63.553 63.100 0.041 0.000 0.773 90 P CB 0.286 32.006 31.700 0.033 0.000 0.837 91 M N 1.798 121.425 119.600 0.044 0.000 2.182 91 M HA 0.158 4.638 4.480 0.000 0.000 0.266 91 M C 0.899 177.167 176.300 -0.054 0.000 0.989 91 M CA -0.515 54.811 55.300 0.043 0.000 1.003 91 M CB 1.881 34.537 32.600 0.092 0.000 1.812 91 M HN 0.287 nan 8.290 nan 0.000 0.472 92 K N 1.577 121.855 120.400 -0.203 0.000 2.052 92 K HA -0.122 4.198 4.320 0.000 0.000 0.215 92 K C -0.088 176.233 176.600 -0.464 0.000 1.053 92 K CA 1.999 57.992 56.287 -0.491 0.000 0.934 92 K CB 0.147 32.043 32.500 -1.007 0.000 0.717 92 K HN 0.342 nan 8.250 nan 0.000 0.450 93 F N -0.364 119.653 119.950 0.110 0.000 2.509 93 F HA 0.350 4.877 4.527 0.000 0.000 0.334 93 F C -2.177 173.678 175.800 0.092 0.000 1.060 93 F CA -3.273 54.789 58.000 0.102 0.000 0.997 93 F CB 0.446 39.520 39.000 0.124 0.000 1.271 93 F HN -0.113 nan 8.300 nan 0.000 0.488 94 P HA 0.359 nan 4.420 nan 0.000 0.297 94 P C -0.636 176.765 177.300 0.169 0.000 1.331 94 P CA -0.140 63.062 63.100 0.170 0.000 0.803 94 P CB 0.851 32.633 31.700 0.136 0.000 0.929 95 I N 5.109 125.746 120.570 0.111 0.000 2.494 95 I HA 0.007 4.177 4.170 0.000 0.000 0.289 95 I C 2.040 178.212 176.117 0.091 0.000 1.106 95 I CA -0.117 61.228 61.300 0.076 0.000 1.369 95 I CB 0.037 38.077 38.000 0.066 0.000 1.410 95 I HN 0.519 nan 8.210 nan 0.000 0.523 96 H N 5.596 124.734 119.070 0.114 0.000 2.526 96 H HA 0.230 4.786 4.556 0.000 0.000 0.274 96 H C -0.141 175.305 175.328 0.197 0.000 0.999 96 H CA -0.083 56.037 56.048 0.119 0.000 1.157 96 H CB 0.325 30.146 29.762 0.100 0.000 1.407 96 H HN 0.626 nan 8.280 nan 0.000 0.568 97 H N -0.042 119.018 119.070 -0.017 0.000 3.114 97 H HA 0.380 4.936 4.556 0.000 0.000 0.325 97 H C -1.770 173.588 175.328 0.050 0.000 1.206 97 H CA -0.527 55.554 56.048 0.055 0.000 1.316 97 H CB 1.614 31.413 29.762 0.061 0.000 1.981 97 H HN 0.194 nan 8.280 nan 0.000 0.527 98 L N 2.337 123.670 121.223 0.184 0.000 2.333 98 L HA 0.895 5.235 4.340 0.000 0.000 0.263 98 L C -0.500 176.556 176.870 0.311 0.000 1.014 98 L CA -0.611 54.364 54.840 0.225 0.000 0.820 98 L CB 2.074 44.208 42.059 0.126 0.000 1.352 98 L HN 0.818 nan 8.230 nan 0.000 0.421 99 A N 1.965 124.934 122.820 0.249 0.000 2.549 99 A HA 0.749 5.069 4.320 0.000 0.000 0.291 99 A C -2.396 175.208 177.584 0.033 0.000 1.034 99 A CA -0.410 51.810 52.037 0.304 0.000 0.655 99 A CB 1.472 20.851 19.000 0.630 0.000 1.299 99 A HN 0.439 nan 8.150 nan 0.000 0.427 100 L N 1.211 122.285 121.223 -0.248 0.000 2.580 100 L HA 0.576 4.916 4.340 0.000 0.000 0.266 100 L C 0.457 176.710 176.870 -1.029 0.000 0.955 100 L CA 0.428 54.894 54.840 -0.623 0.000 0.886 100 L CB 1.832 43.674 42.059 -0.361 0.000 1.263 100 L HN 1.326 nan 8.230 nan 0.000 0.406 101 S N 1.625 116.354 115.700 -1.619 0.000 2.559 101 S HA -0.017 4.453 4.470 0.000 0.000 0.282 101 S C 1.754 176.154 174.600 -0.333 0.000 1.336 101 S CA 0.044 57.679 58.200 -0.942 0.000 1.037 101 S CB 0.304 63.012 63.200 -0.820 0.000 0.853 101 S HN 0.990 nan 8.310 nan 0.000 0.523 102 C N 0.495 119.719 119.300 -0.126 0.000 2.422 102 C HA -0.040 4.420 4.460 0.000 0.000 0.279 102 C C 1.988 176.928 174.990 -0.083 0.000 1.305 102 C CA 0.717 59.688 59.018 -0.077 0.000 1.757 102 C CB -1.728 25.983 27.740 -0.049 0.000 1.962 102 C HN 0.951 nan 8.230 nan 0.000 0.499 103 D N 0.251 120.605 120.400 -0.077 0.000 2.312 103 D HA -0.073 4.567 4.640 0.000 0.000 0.211 103 D C 0.867 177.161 176.300 -0.011 0.000 0.964 103 D CA 1.056 55.028 54.000 -0.048 0.000 0.877 103 D CB -1.221 39.566 40.800 -0.023 0.000 0.924 103 D HN 0.788 nan 8.370 nan 0.000 0.515 104 N N -1.600 117.081 118.700 -0.031 0.000 3.076 104 N HA -0.124 4.617 4.740 0.000 0.000 0.234 104 N C 0.007 175.592 175.510 0.124 0.000 0.996 104 N CA 0.344 53.420 53.050 0.044 0.000 0.944 104 N CB -1.080 37.448 38.487 0.068 0.000 1.093 104 N HN 0.166 nan 8.380 nan 0.000 0.546 105 L N -0.062 121.170 121.223 0.016 0.000 2.693 105 L HA 0.233 4.573 4.340 0.000 0.000 0.235 105 L C -0.102 176.760 176.870 -0.013 0.000 1.127 105 L CA 0.629 55.481 54.840 0.022 0.000 0.914 105 L CB 0.899 42.966 42.059 0.013 0.000 1.193 105 L HN 0.031 nan 8.230 nan 0.000 0.502 106 T N 1.161 115.644 114.554 -0.118 0.000 3.103 106 T HA 0.264 4.614 4.350 0.000 0.000 0.352 106 T C -0.504 174.118 174.700 -0.130 0.000 1.048 106 T CA -0.328 61.748 62.100 -0.041 0.000 1.175 106 T CB 1.453 70.303 68.868 -0.031 0.000 1.029 106 T HN -0.114 nan 8.240 nan 0.000 0.498 107 L N 3.809 125.047 121.223 0.025 0.000 2.490 107 L HA 0.435 4.775 4.340 0.000 0.000 0.274 107 L C 0.541 177.548 176.870 0.228 0.000 1.201 107 L CA 0.649 55.496 54.840 0.012 0.000 0.869 107 L CB 0.698 42.814 42.059 0.095 0.000 1.123 107 L HN 0.589 nan 8.230 nan 0.000 0.484 108 S N 4.923 120.752 115.700 0.215 0.000 2.269 108 S HA 0.781 5.251 4.470 0.000 0.000 0.194 108 S C -0.246 174.401 174.600 0.079 0.000 1.547 108 S CA -0.350 57.968 58.200 0.197 0.000 1.186 108 S CB 0.652 64.215 63.200 0.604 0.000 1.069 108 S HN 0.936 nan 8.310 nan 0.000 0.473 109 A N 2.059 124.904 122.820 0.041 0.000 2.340 109 A HA 0.642 4.962 4.320 0.000 0.000 0.268 109 A C -0.023 177.513 177.584 -0.080 0.000 1.100 109 A CA -0.617 51.456 52.037 0.060 0.000 0.803 109 A CB 0.154 19.273 19.000 0.197 0.000 1.043 109 A HN 0.911 nan 8.150 nan 0.000 0.488 110 C N 3.111 122.355 119.300 -0.095 0.000 2.356 110 C HA 0.617 5.077 4.460 0.000 0.000 0.324 110 C C 0.230 174.979 174.990 -0.402 0.000 1.167 110 C CA -0.388 58.472 59.018 -0.264 0.000 1.420 110 C CB -1.011 26.512 27.740 -0.363 0.000 2.036 110 C HN 0.895 nan 8.230 nan 0.000 0.435 111 M N 2.610 122.130 119.600 -0.133 0.000 2.811 111 M HA 0.701 5.181 4.480 0.000 0.000 0.303 111 M C -0.469 175.929 176.300 0.163 0.000 1.227 111 M CA -0.678 54.660 55.300 0.064 0.000 0.874 111 M CB 1.555 34.289 32.600 0.224 0.000 1.681 111 M HN 0.429 nan 8.290 nan 0.000 0.500 112 M N 1.438 121.153 119.600 0.193 0.000 2.124 112 M HA 0.391 4.871 4.480 0.000 0.000 0.280 112 M C -1.190 175.043 176.300 -0.111 0.000 0.954 112 M CA -0.273 55.078 55.300 0.085 0.000 0.958 112 M CB 1.498 34.180 32.600 0.138 0.000 1.611 112 M HN 0.664 nan 8.290 nan 0.000 0.449 113 S N 1.924 117.382 115.700 -0.404 0.000 2.690 113 S HA 0.690 5.160 4.470 0.000 0.000 0.291 113 S C 0.439 174.831 174.600 -0.347 0.000 1.138 113 S CA -0.208 57.524 58.200 -0.780 0.000 1.013 113 S CB 1.385 63.523 63.200 -1.770 0.000 1.053 113 S HN 0.730 nan 8.310 nan 0.000 0.539 114 S N -0.025 115.526 115.700 -0.248 0.000 2.558 114 S HA 0.076 4.546 4.470 0.000 0.000 0.217 114 S C 1.100 175.603 174.600 -0.162 0.000 0.975 114 S CA 0.202 58.322 58.200 -0.134 0.000 0.912 114 S CB -0.498 62.669 63.200 -0.054 0.000 0.776 114 S HN 0.907 nan 8.310 nan 0.000 0.526 115 E N -0.454 119.585 120.200 -0.267 0.000 2.508 115 E HA 0.110 4.460 4.350 0.000 0.000 0.217 115 E C 0.617 176.946 176.600 -0.453 0.000 0.896 115 E CA -0.087 56.107 56.400 -0.344 0.000 1.118 115 E CB -0.264 29.188 29.700 -0.413 0.000 1.133 115 E HN 0.591 nan 8.360 nan 0.000 0.526 116 Y N 1.613 121.804 120.300 -0.182 0.000 2.524 116 Y HA 0.313 4.863 4.550 0.000 0.000 0.270 116 Y C 1.464 177.284 175.900 -0.134 0.000 1.094 116 Y CA 0.369 58.378 58.100 -0.152 0.000 1.276 116 Y CB 1.151 39.507 38.460 -0.173 0.000 1.130 116 Y HN 0.242 nan 8.280 nan 0.000 0.536 117 G N 0.674 109.453 108.800 -0.035 0.000 2.615 117 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 117 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 117 G C -0.320 174.569 174.900 -0.019 0.000 1.339 117 G CA -0.480 44.602 45.100 -0.030 0.000 0.884 117 G HN 0.480 nan 8.290 nan 0.000 0.559 118 S N -0.294 115.414 115.700 0.014 0.000 2.565 118 S HA 0.695 5.165 4.470 0.000 0.000 0.276 118 S C 0.382 175.008 174.600 0.043 0.000 1.326 118 S CA 0.494 58.733 58.200 0.065 0.000 1.045 118 S CB 1.091 64.371 63.200 0.133 0.000 0.918 118 S HN 2.001 nan 8.310 nan 0.000 0.505 119 I N -1.526 119.072 120.570 0.047 0.000 3.195 119 I HA 0.710 4.880 4.170 0.000 0.000 0.313 119 I C -1.671 174.456 176.117 0.017 0.000 1.237 119 I CA -1.803 59.520 61.300 0.039 0.000 0.963 119 I CB 1.981 40.004 38.000 0.037 0.000 1.278 119 I HN 0.616 nan 8.210 nan 0.000 0.460 120 I N 2.885 123.455 120.570 -0.001 0.000 2.439 120 I HA 0.624 4.794 4.170 0.000 0.000 0.283 120 I C -0.011 175.805 176.117 -0.502 0.000 1.023 120 I CA -0.640 60.512 61.300 -0.247 0.000 1.100 120 I CB 1.832 39.647 38.000 -0.308 0.000 1.238 120 I HN 0.759 nan 8.210 nan 0.000 0.445 121 A N 6.659 129.170 122.820 -0.516 0.000 2.301 121 A HA 0.766 5.086 4.320 0.000 0.000 0.298 121 A C -0.933 176.156 177.584 -0.824 0.000 1.185 121 A CA -0.088 51.496 52.037 -0.755 0.000 0.830 121 A CB 0.059 18.701 19.000 -0.596 0.000 1.112 121 A HN 0.559 nan 8.150 nan 0.000 0.508 122 F N 2.095 121.615 119.950 -0.717 0.000 2.402 122 F HA 0.521 5.048 4.527 0.000 0.000 0.355 122 F C -0.386 174.882 175.800 -0.886 0.000 1.123 122 F CA -0.304 57.356 58.000 -0.567 0.000 1.021 122 F CB 1.253 39.904 39.000 -0.581 0.000 1.160 122 F HN 0.465 nan 8.300 nan 0.000 0.451 123 F N 1.407 121.314 119.950 -0.072 0.000 2.397 123 F HA 0.249 4.776 4.527 0.000 0.000 0.331 123 F C 0.500 176.464 175.800 0.274 0.000 1.090 123 F CA -0.846 57.164 58.000 0.016 0.000 1.065 123 F CB 0.808 39.836 39.000 0.045 0.000 1.184 123 F HN 0.362 nan 8.300 nan 0.000 0.499 124 D N 1.697 122.394 120.400 0.495 0.000 2.312 124 D HA 0.095 4.736 4.640 0.000 0.000 0.252 124 D C 0.949 177.218 176.300 -0.052 0.000 1.150 124 D CA -0.008 54.121 54.000 0.215 0.000 0.870 124 D CB 1.751 42.563 40.800 0.021 0.000 1.153 124 D HN 0.321 nan 8.370 nan 0.000 0.457 125 V N 5.300 125.226 119.914 0.020 0.000 2.469 125 V HA -0.269 3.851 4.120 0.000 0.000 0.251 125 V C 2.430 178.500 176.094 -0.039 0.000 1.064 125 V CA 1.597 63.939 62.300 0.069 0.000 1.066 125 V CB -0.476 31.459 31.823 0.187 0.000 0.667 125 V HN 0.526 nan 8.190 nan 0.000 0.461 126 R N 0.431 120.873 120.500 -0.097 0.000 2.117 126 R HA -0.160 4.181 4.340 0.000 0.000 0.243 126 R C 2.350 178.591 176.300 -0.098 0.000 1.143 126 R CA 2.068 58.104 56.100 -0.107 0.000 0.968 126 R CB -1.379 28.856 30.300 -0.107 0.000 0.863 126 R HN 0.595 nan 8.270 nan 0.000 0.444 127 T N 0.494 114.945 114.554 -0.172 0.000 2.737 127 T HA -0.149 4.201 4.350 0.000 0.000 0.269 127 T C 1.330 175.966 174.700 -0.106 0.000 1.040 127 T CA 1.458 63.455 62.100 -0.173 0.000 1.142 127 T CB -0.320 68.396 68.868 -0.253 0.000 0.861 127 T HN 0.062 nan 8.240 nan 0.000 0.456 128 F N 2.182 122.158 119.950 0.043 0.000 2.186 128 F HA -0.018 4.509 4.527 0.000 0.000 0.299 128 F C 2.809 178.589 175.800 -0.032 0.000 1.090 128 F CA 0.832 58.830 58.000 -0.004 0.000 1.307 128 F CB -1.052 37.940 39.000 -0.014 0.000 1.019 128 F HN 0.211 nan 8.300 nan 0.000 0.489 129 S N -1.065 114.706 115.700 0.119 0.000 2.603 129 S HA -0.010 4.460 4.470 0.000 0.000 0.220 129 S C 0.722 175.328 174.600 0.010 0.000 0.967 129 S CA -0.129 58.094 58.200 0.038 0.000 0.920 129 S CB -0.737 62.459 63.200 -0.007 0.000 0.773 129 S HN 0.230 nan 8.310 nan 0.000 0.529 130 N N 2.484 121.190 118.700 0.010 0.000 2.437 130 N HA 0.172 4.912 4.740 0.000 0.000 0.243 130 N C 0.695 176.211 175.510 0.009 0.000 1.041 130 N CA -0.193 52.856 53.050 -0.002 0.000 0.940 130 N CB 0.699 39.177 38.487 -0.015 0.000 1.133 130 N HN 0.364 nan 8.380 nan 0.000 0.506 131 E N 2.533 122.735 120.200 0.004 0.000 2.017 131 E HA -0.178 4.172 4.350 0.000 0.000 0.193 131 E C 1.069 177.674 176.600 0.008 0.000 0.997 131 E CA 1.491 57.894 56.400 0.006 0.000 0.804 131 E CB -0.171 29.529 29.700 0.000 0.000 0.757 131 E HN 0.716 nan 8.360 nan 0.000 0.448 132 A N 1.291 124.114 122.820 0.005 0.000 2.292 132 A HA -0.138 4.182 4.320 0.000 0.000 0.209 132 A C 0.669 178.260 177.584 0.012 0.000 1.209 132 A CA 0.836 52.877 52.037 0.006 0.000 0.746 132 A CB -0.285 18.717 19.000 0.002 0.000 0.764 132 A HN 0.009 nan 8.150 nan 0.000 0.492 133 K N 0.006 120.417 120.400 0.018 0.000 2.562 133 K HA 0.229 4.549 4.320 0.000 0.000 0.206 133 K C 0.257 176.881 176.600 0.041 0.000 1.033 133 K CA -0.253 56.050 56.287 0.028 0.000 1.029 133 K CB 0.753 33.269 32.500 0.025 0.000 1.393 133 K HN 0.428 nan 8.250 nan 0.000 0.539 134 Q N 0.788 120.610 119.800 0.036 0.000 2.046 134 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 134 Q C -0.021 176.012 176.000 0.055 0.000 0.975 134 Q CA 1.298 57.124 55.803 0.037 0.000 0.836 134 Q CB 0.277 29.031 28.738 0.026 0.000 0.896 134 Q HN 0.506 nan 8.270 nan 0.000 0.428 135 Q N 1.781 121.617 119.800 0.060 0.000 2.296 135 Q HA 0.140 4.480 4.340 0.000 0.000 0.263 135 Q C -0.757 175.310 176.000 0.113 0.000 1.026 135 Q CA 0.114 55.966 55.803 0.082 0.000 0.912 135 Q CB 0.485 29.266 28.738 0.073 0.000 1.198 135 Q HN -0.169 nan 8.270 nan 0.000 0.407 136 K N 4.252 124.750 120.400 0.164 0.000 2.231 136 K HA 0.273 4.593 4.320 0.000 0.000 0.255 136 K C -0.115 176.681 176.600 0.327 0.000 1.108 136 K CA -0.112 56.309 56.287 0.224 0.000 0.997 136 K CB 0.520 33.214 32.500 0.324 0.000 1.549 136 K HN 0.470 nan 8.250 nan 0.000 0.419 137 R N 1.912 122.547 120.500 0.225 0.000 2.549 137 R HA 0.359 4.699 4.340 0.000 0.000 0.267 137 R C -2.033 174.297 176.300 0.049 0.000 1.045 137 R CA -1.645 54.571 56.100 0.193 0.000 1.115 137 R CB 0.212 30.583 30.300 0.118 0.000 1.121 137 R HN 0.280 nan 8.270 nan 0.000 0.543 138 P HA 0.091 nan 4.420 nan 0.000 0.278 138 P C -0.333 176.770 177.300 -0.329 0.000 1.266 138 P CA -0.273 62.338 63.100 -0.815 0.000 0.807 138 P CB 0.401 31.196 31.700 -1.508 0.000 1.094 139 F N -1.753 118.048 119.950 -0.249 0.000 2.717 139 F HA 0.708 5.235 4.527 0.000 0.000 0.295 139 F C 0.283 176.054 175.800 -0.048 0.000 1.117 139 F CA -0.525 57.419 58.000 -0.094 0.000 1.361 139 F CB -0.166 38.795 39.000 -0.064 0.000 1.112 139 F HN 0.366 nan 8.300 nan 0.000 0.594 140 A N -0.365 122.088 122.820 -0.611 0.000 2.547 140 A HA 0.650 4.970 4.320 0.000 0.000 0.297 140 A C -1.875 175.520 177.584 -0.315 0.000 1.056 140 A CA -0.630 51.258 52.037 -0.249 0.000 0.688 140 A CB 0.494 19.385 19.000 -0.181 0.000 1.282 140 A HN 0.229 nan 8.150 nan 0.000 0.400 141 Y N -0.217 120.093 120.300 0.015 0.000 2.596 141 Y HA 0.702 5.252 4.550 0.000 0.000 0.326 141 Y C 0.282 176.331 175.900 0.247 0.000 1.167 141 Y CA -0.055 58.081 58.100 0.060 0.000 1.246 141 Y CB 1.803 40.220 38.460 -0.071 0.000 1.347 141 Y HN 0.855 nan 8.280 nan 0.000 0.515 142 H N 0.120 119.345 119.070 0.258 0.000 3.239 142 H HA 0.378 4.934 4.556 0.000 0.000 0.320 142 H C -1.652 173.738 175.328 0.103 0.000 1.074 142 H CA -1.235 54.930 56.048 0.196 0.000 1.553 142 H CB 0.425 30.366 29.762 0.299 0.000 1.752 142 H HN 0.301 nan 8.280 nan 0.000 0.513 143 K N 5.262 125.498 120.400 -0.272 0.000 2.294 143 K HA 0.123 4.444 4.320 0.000 0.000 0.288 143 K C 0.819 177.190 176.600 -0.381 0.000 1.072 143 K CA -0.037 56.105 56.287 -0.241 0.000 0.960 143 K CB 0.118 32.524 32.500 -0.157 0.000 1.043 143 K HN 0.684 nan 8.250 nan 0.000 0.455 144 L N 3.135 124.219 121.223 -0.232 0.000 2.456 144 L HA -0.040 4.300 4.340 0.000 0.000 0.224 144 L C 0.303 177.126 176.870 -0.079 0.000 1.148 144 L CA 0.379 55.138 54.840 -0.134 0.000 0.825 144 L CB -0.354 41.714 42.059 0.016 0.000 0.937 144 L HN 0.713 nan 8.230 nan 0.000 0.450 145 L N -1.289 119.891 121.223 -0.072 0.000 4.192 145 L HA -0.247 4.093 4.340 0.000 0.000 0.403 145 L C -0.294 176.562 176.870 -0.023 0.000 1.163 145 L CA 0.582 55.397 54.840 -0.042 0.000 0.937 145 L CB -2.009 40.022 42.059 -0.046 0.000 2.134 145 L HN 0.323 nan 8.230 nan 0.000 0.754 146 K N -0.460 119.930 120.400 -0.017 0.000 2.551 146 K HA 0.457 4.777 4.320 0.000 0.000 0.269 146 K C -0.144 176.447 176.600 -0.014 0.000 0.949 146 K CA -0.549 55.730 56.287 -0.015 0.000 0.849 146 K CB 2.034 34.527 32.500 -0.012 0.000 1.411 146 K HN 0.020 nan 8.250 nan 0.000 0.432 147 D N 1.034 121.421 120.400 -0.022 0.000 2.357 147 D HA 0.078 4.718 4.640 0.000 0.000 0.284 147 D C 1.456 177.737 176.300 -0.032 0.000 1.184 147 D CA 0.275 54.257 54.000 -0.030 0.000 0.973 147 D CB -0.773 40.006 40.800 -0.035 0.000 0.945 147 D HN 0.419 nan 8.370 nan 0.000 0.279 148 A N 0.065 122.860 122.820 -0.041 0.000 1.892 148 A HA -0.027 4.293 4.320 0.000 0.000 0.218 148 A C 2.342 179.896 177.584 -0.051 0.000 1.188 148 A CA 2.768 54.773 52.037 -0.053 0.000 0.631 148 A CB -1.898 17.073 19.000 -0.049 0.000 0.822 148 A HN 0.538 nan 8.150 nan 0.000 0.447 149 G N -0.578 108.200 108.800 -0.037 0.000 2.547 149 G HA2 -0.135 3.825 3.960 0.000 0.000 0.221 149 G HA3 -0.135 3.825 3.960 0.000 0.000 0.221 149 G C 1.430 176.315 174.900 -0.025 0.000 1.140 149 G CA 1.361 46.442 45.100 -0.031 0.000 0.760 149 G HN 0.912 nan 8.290 nan 0.000 0.583 150 G N -0.328 108.463 108.800 -0.015 0.000 2.848 150 G HA2 0.149 4.109 3.960 0.000 0.000 0.208 150 G HA3 0.149 4.109 3.960 0.000 0.000 0.208 150 G C 0.862 175.783 174.900 0.034 0.000 1.152 150 G CA -0.353 44.753 45.100 0.010 0.000 0.789 150 G HN 0.280 nan 8.290 nan 0.000 0.531 151 M N 1.596 121.181 119.600 -0.025 0.000 2.394 151 M HA -0.045 4.435 4.480 0.000 0.000 0.394 151 M C 0.153 176.492 176.300 0.066 0.000 1.611 151 M CA 0.595 55.835 55.300 -0.099 0.000 0.941 151 M CB 0.560 33.014 32.600 -0.242 0.000 2.094 151 M HN -0.184 nan 8.290 nan 0.000 0.485 152 V N 7.547 127.681 119.914 0.368 0.000 2.359 152 V HA -0.083 4.037 4.120 0.000 0.000 0.248 152 V C 1.661 177.864 176.094 0.182 0.000 1.091 152 V CA 0.226 62.657 62.300 0.219 0.000 1.103 152 V CB -0.928 30.973 31.823 0.129 0.000 1.176 152 V HN 0.830 nan 8.190 nan 0.000 0.488 153 I N -0.233 120.381 120.570 0.074 0.000 2.617 153 I HA 0.212 4.382 4.170 0.000 0.000 0.256 153 I C 0.424 176.588 176.117 0.078 0.000 1.167 153 I CA 1.046 62.378 61.300 0.053 0.000 1.469 153 I CB 0.282 38.271 38.000 -0.018 0.000 1.098 153 I HN 0.491 nan 8.210 nan 0.000 0.436 154 D N 0.913 121.338 120.400 0.042 0.000 2.871 154 D HA 0.461 5.101 4.640 0.000 0.000 0.209 154 D C -1.406 174.866 176.300 -0.048 0.000 1.292 154 D CA -0.285 53.755 54.000 0.066 0.000 0.869 154 D CB 1.909 42.736 40.800 0.045 0.000 1.663 154 D HN 0.274 nan 8.370 nan 0.000 0.557 155 M N 2.804 122.345 119.600 -0.097 0.000 2.322 155 M HA 0.514 4.995 4.480 0.000 0.000 0.286 155 M C -2.051 174.281 176.300 0.054 0.000 1.111 155 M CA -0.428 54.781 55.300 -0.152 0.000 0.941 155 M CB 1.670 34.048 32.600 -0.370 0.000 1.671 155 M HN 0.188 nan 8.290 nan 0.000 0.470 156 K N 3.409 123.866 120.400 0.095 0.000 2.501 156 K HA 0.511 4.831 4.320 0.000 0.000 0.252 156 K C -2.231 174.600 176.600 0.384 0.000 0.934 156 K CA -0.347 56.125 56.287 0.308 0.000 0.797 156 K CB 2.127 34.820 32.500 0.322 0.000 1.270 156 K HN 0.609 nan 8.250 nan 0.000 0.431 157 W N 2.348 123.851 121.300 0.338 0.000 2.417 157 W HA 0.302 4.962 4.660 0.000 0.000 0.317 157 W C 0.749 177.244 176.519 -0.040 0.000 1.121 157 W CA -0.307 57.154 57.345 0.195 0.000 1.208 157 W CB 0.736 30.256 29.460 0.101 0.000 1.253 157 W HN 0.429 nan 8.180 nan 0.000 0.533 158 N N 4.633 123.134 118.700 -0.331 0.000 2.357 158 N HA -0.085 4.655 4.740 0.000 0.000 0.257 158 N C -1.270 174.020 175.510 -0.367 0.000 1.250 158 N CA -0.139 52.274 53.050 -1.062 0.000 0.862 158 N CB 1.264 39.068 38.487 -1.140 0.000 1.066 158 N HN 0.141 nan 8.380 nan 0.000 0.468 159 P HA -0.047 nan 4.420 nan 0.000 0.223 159 P C 0.720 177.948 177.300 -0.121 0.000 1.151 159 P CA 1.367 64.399 63.100 -0.113 0.000 0.787 159 P CB 0.201 31.864 31.700 -0.062 0.000 0.788 160 T N -5.908 108.541 114.554 -0.174 0.000 3.041 160 T HA 0.204 4.554 4.350 0.000 0.000 0.276 160 T C 0.280 174.901 174.700 -0.132 0.000 0.948 160 T CA -0.094 61.926 62.100 -0.132 0.000 0.885 160 T CB -0.276 68.518 68.868 -0.123 0.000 1.175 160 T HN -0.195 nan 8.240 nan 0.000 0.529 161 V N 4.337 124.143 119.914 -0.179 0.000 2.239 161 V HA 0.350 4.470 4.120 0.000 0.000 0.267 161 V C -1.535 174.520 176.094 -0.066 0.000 1.056 161 V CA -1.841 60.374 62.300 -0.142 0.000 0.830 161 V CB 1.214 32.911 31.823 -0.210 0.000 1.090 161 V HN 0.113 nan 8.190 nan 0.000 0.459 162 P HA -0.188 nan 4.420 nan 0.000 0.216 162 P C 1.801 179.214 177.300 0.188 0.000 1.150 162 P CA 1.805 64.945 63.100 0.066 0.000 0.843 162 P CB 0.188 31.893 31.700 0.008 0.000 0.787 163 S N -2.019 113.740 115.700 0.098 0.000 2.507 163 S HA -0.052 4.418 4.470 0.000 0.000 0.235 163 S C 0.994 175.648 174.600 0.091 0.000 0.988 163 S CA 0.162 58.428 58.200 0.111 0.000 0.944 163 S CB -0.953 62.263 63.200 0.027 0.000 0.762 163 S HN 0.091 nan 8.310 nan 0.000 0.526 164 M N 1.823 121.451 119.600 0.046 0.000 2.167 164 M HA 0.633 5.113 4.480 0.000 0.000 0.333 164 M C -1.193 175.040 176.300 -0.112 0.000 1.030 164 M CA -0.513 54.752 55.300 -0.059 0.000 0.963 164 M CB 1.854 34.383 32.600 -0.119 0.000 1.589 164 M HN 0.089 nan 8.290 nan 0.000 0.431 165 V N 4.263 124.029 119.914 -0.246 0.000 2.962 165 V HA 0.961 5.081 4.120 0.000 0.000 0.313 165 V C -1.364 174.681 176.094 -0.082 0.000 1.099 165 V CA -0.444 61.623 62.300 -0.389 0.000 0.971 165 V CB 2.210 33.134 31.823 -1.499 0.000 1.028 165 V HN 0.892 nan 8.190 nan 0.000 0.430 166 A N 5.595 128.441 122.820 0.044 0.000 2.360 166 A HA 0.753 5.073 4.320 0.000 0.000 0.309 166 A C -0.865 176.650 177.584 -0.115 0.000 1.311 166 A CA -0.427 51.593 52.037 -0.030 0.000 0.805 166 A CB 0.776 19.674 19.000 -0.170 0.000 1.144 166 A HN 0.961 nan 8.150 nan 0.000 0.486 167 V N 0.959 120.798 119.914 -0.125 0.000 2.539 167 V HA 0.631 4.751 4.120 0.000 0.000 0.292 167 V C 0.224 176.265 176.094 -0.088 0.000 1.045 167 V CA -0.624 61.609 62.300 -0.112 0.000 0.945 167 V CB 1.205 32.973 31.823 -0.091 0.000 0.993 167 V HN 1.067 nan 8.190 nan 0.000 0.464 168 C N 6.238 125.493 119.300 -0.074 0.000 2.642 168 C HA 0.737 5.197 4.460 0.000 0.000 0.344 168 C C -1.041 173.929 174.990 -0.033 0.000 1.110 168 C CA -0.515 58.467 59.018 -0.060 0.000 1.298 168 C CB 0.050 27.748 27.740 -0.070 0.000 1.827 168 C HN 0.899 nan 8.230 nan 0.000 0.467 169 L N 5.515 126.722 121.223 -0.026 0.000 2.330 169 L HA 0.630 4.970 4.340 0.000 0.000 0.271 169 L C 1.609 178.467 176.870 -0.020 0.000 1.013 169 L CA -0.247 54.587 54.840 -0.010 0.000 0.816 169 L CB 1.511 43.567 42.059 -0.005 0.000 1.287 169 L HN 0.878 nan 8.230 nan 0.000 0.435 170 A N 1.282 124.090 122.820 -0.021 0.000 1.954 170 A HA -0.277 4.043 4.320 0.000 0.000 0.222 170 A C 1.578 179.142 177.584 -0.033 0.000 1.199 170 A CA 2.478 54.493 52.037 -0.035 0.000 0.657 170 A CB -0.701 18.270 19.000 -0.048 0.000 0.823 170 A HN 0.966 nan 8.150 nan 0.000 0.463 171 D N -2.793 117.590 120.400 -0.028 0.000 2.340 171 D HA 0.289 4.929 4.640 0.000 0.000 0.220 171 D C 1.175 177.459 176.300 -0.027 0.000 1.039 171 D CA 1.198 55.181 54.000 -0.027 0.000 0.866 171 D CB -0.342 40.444 40.800 -0.024 0.000 0.913 171 D HN 0.994 nan 8.370 nan 0.000 0.523 172 G N 0.140 108.922 108.800 -0.030 0.000 2.218 172 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 172 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 172 G C 0.425 175.303 174.900 -0.037 0.000 0.994 172 G CA 0.227 45.309 45.100 -0.031 0.000 0.637 172 G HN 0.693 nan 8.290 nan 0.000 0.505 173 S N -0.212 115.466 115.700 -0.036 0.000 2.681 173 S HA 0.845 5.315 4.470 0.000 0.000 0.270 173 S C -0.063 174.505 174.600 -0.054 0.000 1.209 173 S CA -0.013 58.160 58.200 -0.044 0.000 0.988 173 S CB 2.594 65.775 63.200 -0.032 0.000 1.006 173 S HN 1.474 nan 8.310 nan 0.000 0.558 174 I N -0.808 119.720 120.570 -0.071 0.000 2.842 174 I HA 0.665 4.835 4.170 0.000 0.000 0.297 174 I C -1.637 174.426 176.117 -0.090 0.000 1.380 174 I CA -0.718 60.526 61.300 -0.093 0.000 1.018 174 I CB 1.655 39.570 38.000 -0.142 0.000 1.311 174 I HN 1.062 nan 8.210 nan 0.000 0.439 175 A N 5.791 128.561 122.820 -0.083 0.000 2.572 175 A HA 0.815 5.135 4.320 0.000 0.000 0.295 175 A C -1.858 175.673 177.584 -0.088 0.000 1.072 175 A CA -0.553 51.441 52.037 -0.072 0.000 0.691 175 A CB 1.953 20.939 19.000 -0.024 0.000 1.291 175 A HN 0.457 nan 8.150 nan 0.000 0.404 176 V N 1.804 121.675 119.914 -0.072 0.000 2.459 176 V HA 0.573 4.693 4.120 0.000 0.000 0.295 176 V C -0.247 175.809 176.094 -0.064 0.000 1.029 176 V CA -0.402 61.874 62.300 -0.040 0.000 0.874 176 V CB 1.143 32.975 31.823 0.016 0.000 0.985 176 V HN 0.740 nan 8.190 nan 0.000 0.438 177 L N 3.638 124.800 121.223 -0.102 0.000 2.333 177 L HA 0.624 4.964 4.340 0.000 0.000 0.269 177 L C -0.390 176.389 176.870 -0.151 0.000 1.010 177 L CA -0.516 54.219 54.840 -0.175 0.000 0.818 177 L CB 2.321 44.206 42.059 -0.289 0.000 1.306 177 L HN 0.654 nan 8.230 nan 0.000 0.430 178 Q N 1.448 121.163 119.800 -0.142 0.000 2.333 178 Q HA 0.575 4.915 4.340 0.000 0.000 0.267 178 Q C -1.754 174.158 176.000 -0.147 0.000 1.012 178 Q CA -0.536 55.203 55.803 -0.107 0.000 0.824 178 Q CB 2.545 31.247 28.738 -0.059 0.000 1.290 178 Q HN 0.424 nan 8.270 nan 0.000 0.449 179 V N 4.023 123.878 119.914 -0.099 0.000 2.419 179 V HA 0.261 4.381 4.120 0.000 0.000 0.287 179 V C 0.427 176.531 176.094 0.017 0.000 1.017 179 V CA -0.163 62.077 62.300 -0.101 0.000 0.844 179 V CB 1.243 33.003 31.823 -0.105 0.000 1.011 179 V HN 1.074 nan 8.190 nan 0.000 0.429 180 T N 0.917 115.466 114.554 -0.008 0.000 3.066 180 T HA 0.281 4.631 4.350 0.000 0.000 0.176 180 T C 0.836 175.480 174.700 -0.094 0.000 0.826 180 T CA 0.060 62.140 62.100 -0.033 0.000 1.280 180 T CB 0.456 69.302 68.868 -0.037 0.000 2.214 180 T HN 0.424 nan 8.240 nan 0.000 0.399 181 E N 1.524 121.671 120.200 -0.089 0.000 2.498 181 E HA 0.288 4.638 4.350 0.000 0.000 0.203 181 E C -0.000 176.614 176.600 0.024 0.000 1.013 181 E CA 0.105 56.421 56.400 -0.140 0.000 0.927 181 E CB 0.649 30.278 29.700 -0.118 0.000 1.012 181 E HN 0.745 nan 8.360 nan 0.000 0.482 182 T N -2.769 111.822 114.554 0.062 0.000 2.661 182 T HA 0.392 4.742 4.350 0.000 0.000 0.305 182 T C -0.731 173.965 174.700 -0.006 0.000 1.441 182 T CA -0.810 61.338 62.100 0.079 0.000 0.999 182 T CB 1.631 70.527 68.868 0.045 0.000 1.650 182 T HN -0.173 nan 8.240 nan 0.000 0.489 183 V N 1.213 121.104 119.914 -0.037 0.000 2.448 183 V HA 0.578 4.698 4.120 0.000 0.000 0.295 183 V C -0.446 175.614 176.094 -0.057 0.000 1.025 183 V CA -0.748 61.480 62.300 -0.120 0.000 0.859 183 V CB 1.419 33.166 31.823 -0.125 0.000 0.988 183 V HN 0.759 nan 8.190 nan 0.000 0.431 184 K N 3.306 123.657 120.400 -0.082 0.000 2.292 184 K HA 0.603 4.923 4.320 0.000 0.000 0.257 184 K C -1.020 175.544 176.600 -0.060 0.000 0.940 184 K CA -0.830 55.431 56.287 -0.043 0.000 0.811 184 K CB 2.625 35.106 32.500 -0.031 0.000 1.120 184 K HN 0.416 nan 8.250 nan 0.000 0.428 185 V N 3.408 123.312 119.914 -0.016 0.000 2.439 185 V HA -0.064 4.056 4.120 0.000 0.000 0.271 185 V C 0.962 177.048 176.094 -0.014 0.000 1.040 185 V CA -0.027 62.264 62.300 -0.015 0.000 1.002 185 V CB 0.348 32.193 31.823 0.036 0.000 1.000 185 V HN 1.006 nan 8.190 nan 0.000 0.477 186 C N 3.869 123.156 119.300 -0.023 0.000 2.507 186 C HA 0.580 5.040 4.460 0.000 0.000 0.280 186 C C 1.093 176.081 174.990 -0.003 0.000 1.345 186 C CA 0.442 59.456 59.018 -0.006 0.000 1.736 186 C CB -0.670 27.073 27.740 0.004 0.000 2.060 186 C HN 0.963 nan 8.230 nan 0.000 0.498 187 A N -0.182 122.629 122.820 -0.015 0.000 2.594 187 A HA 0.607 4.927 4.320 0.000 0.000 0.296 187 A C -0.713 176.844 177.584 -0.045 0.000 1.056 187 A CA 0.171 52.193 52.037 -0.025 0.000 0.693 187 A CB 0.525 19.508 19.000 -0.027 0.000 1.278 187 A HN 0.447 nan 8.150 nan 0.000 0.408 188 T N -0.091 114.434 114.554 -0.048 0.000 3.109 188 T HA 0.633 4.983 4.350 0.000 0.000 0.311 188 T C -0.976 173.684 174.700 -0.066 0.000 1.011 188 T CA -0.394 61.674 62.100 -0.052 0.000 1.026 188 T CB 0.522 69.379 68.868 -0.017 0.000 1.047 188 T HN 0.677 nan 8.240 nan 0.000 0.448 189 L N 4.836 126.001 121.223 -0.098 0.000 2.309 189 L HA 0.607 4.947 4.340 0.000 0.000 0.282 189 L C -1.969 174.863 176.870 -0.064 0.000 1.036 189 L CA -2.509 52.274 54.840 -0.095 0.000 0.806 189 L CB 2.254 44.217 42.059 -0.160 0.000 1.220 189 L HN 0.502 nan 8.230 nan 0.000 0.429 190 P HA 0.092 nan 4.420 nan 0.000 0.276 190 P C 0.461 177.743 177.300 -0.030 0.000 1.252 190 P CA -0.474 62.608 63.100 -0.030 0.000 0.802 190 P CB 0.993 32.681 31.700 -0.020 0.000 1.035 191 S N 0.165 115.850 115.700 -0.025 0.000 2.392 191 S HA -0.238 4.232 4.470 0.000 0.000 0.232 191 S C 1.753 176.339 174.600 -0.022 0.000 1.041 191 S CA 2.347 60.532 58.200 -0.024 0.000 1.026 191 S CB -2.356 60.831 63.200 -0.021 0.000 0.845 191 S HN 0.713 nan 8.310 nan 0.000 0.465 192 T N -0.483 114.061 114.554 -0.018 0.000 3.077 192 T HA 0.056 4.406 4.350 0.000 0.000 0.269 192 T C 1.545 176.239 174.700 -0.011 0.000 1.146 192 T CA 0.911 63.002 62.100 -0.014 0.000 1.091 192 T CB -0.792 68.070 68.868 -0.011 0.000 0.892 192 T HN 0.291 nan 8.240 nan 0.000 0.533 193 V N 1.032 120.939 119.914 -0.013 0.000 2.667 193 V HA 0.262 4.382 4.120 0.000 0.000 0.252 193 V C 1.992 178.083 176.094 -0.006 0.000 1.065 193 V CA 0.628 62.926 62.300 -0.003 0.000 1.083 193 V CB -1.373 30.443 31.823 -0.012 0.000 0.692 193 V HN 0.871 nan 8.190 nan 0.000 0.468 194 A N -0.538 122.271 122.820 -0.017 0.000 2.914 194 A HA -0.146 4.174 4.320 0.000 0.000 0.280 194 A C 0.293 177.865 177.584 -0.020 0.000 1.447 194 A CA 0.439 52.464 52.037 -0.020 0.000 0.759 194 A CB -2.267 16.722 19.000 -0.019 0.000 1.034 194 A HN 0.394 nan 8.150 nan 0.000 0.529 195 V N 0.900 120.799 119.914 -0.025 0.000 2.585 195 V HA 0.308 4.428 4.120 0.000 0.000 0.296 195 V C 1.805 177.880 176.094 -0.031 0.000 1.035 195 V CA 1.217 63.501 62.300 -0.027 0.000 1.084 195 V CB 1.126 32.922 31.823 -0.047 0.000 0.953 195 V HN 1.197 nan 8.190 nan 0.000 0.483 196 T N -0.379 114.158 114.554 -0.029 0.000 2.971 196 T HA 0.276 4.626 4.350 0.000 0.000 0.252 196 T C 0.458 175.135 174.700 -0.039 0.000 1.022 196 T CA 0.475 62.553 62.100 -0.036 0.000 0.980 196 T CB 0.312 69.159 68.868 -0.035 0.000 1.044 196 T HN 0.833 nan 8.240 nan 0.000 0.501 197 S N -0.859 114.822 115.700 -0.031 0.000 2.643 197 S HA 0.693 5.163 4.470 0.000 0.000 0.266 197 S C -1.753 172.838 174.600 -0.015 0.000 1.130 197 S CA -0.801 57.386 58.200 -0.022 0.000 0.817 197 S CB 1.827 65.015 63.200 -0.021 0.000 1.107 197 S HN 0.292 nan 8.310 nan 0.000 0.471 198 V N -0.147 119.766 119.914 -0.000 0.000 3.048 198 V HA 0.807 4.927 4.120 0.000 0.000 0.303 198 V C -1.289 174.810 176.094 0.010 0.000 1.214 198 V CA -0.308 61.974 62.300 -0.030 0.000 0.984 198 V CB 1.783 33.550 31.823 -0.094 0.000 1.054 198 V HN 1.430 nan 8.190 nan 0.000 0.430 199 C N 4.228 123.523 119.300 -0.008 0.000 3.046 199 C HA 0.529 4.989 4.460 0.000 0.000 0.388 199 C C -1.185 173.869 174.990 0.106 0.000 1.041 199 C CA -1.074 57.996 59.018 0.086 0.000 1.241 199 C CB 0.659 28.531 27.740 0.220 0.000 1.638 199 C HN 0.947 nan 8.230 nan 0.000 0.539 200 W N 3.857 125.273 121.300 0.193 0.000 2.137 200 W HA 0.389 5.049 4.660 0.000 0.000 0.344 200 W C 1.119 177.617 176.519 -0.036 0.000 1.286 200 W CA 0.306 57.709 57.345 0.097 0.000 1.240 200 W CB 0.688 30.168 29.460 0.033 0.000 1.141 200 W HN 0.864 nan 8.180 nan 0.000 0.579 201 S N 1.897 117.504 115.700 -0.155 0.000 2.584 201 S HA 0.107 4.577 4.470 0.000 0.000 0.270 201 S C -1.744 172.600 174.600 -0.428 0.000 1.346 201 S CA -0.977 56.625 58.200 -0.996 0.000 1.018 201 S CB 0.874 63.307 63.200 -1.277 0.000 0.899 201 S HN 0.279 nan 8.310 nan 0.000 0.542 202 P HA -0.095 nan 4.420 nan 0.000 0.216 202 P C 0.596 177.797 177.300 -0.165 0.000 1.150 202 P CA 1.452 64.421 63.100 -0.218 0.000 0.843 202 P CB -0.025 31.550 31.700 -0.209 0.000 0.787 203 K N -1.843 118.432 120.400 -0.209 0.000 2.444 203 K HA 0.276 4.596 4.320 0.000 0.000 0.193 203 K C 1.216 177.728 176.600 -0.147 0.000 1.024 203 K CA 0.567 56.762 56.287 -0.154 0.000 1.077 203 K CB -0.424 31.989 32.500 -0.146 0.000 0.833 203 K HN 0.080 nan 8.250 nan 0.000 0.517 204 G N 1.879 110.593 108.800 -0.143 0.000 2.168 204 G HA2 -0.352 3.608 3.960 0.000 0.000 0.257 204 G HA3 -0.352 3.608 3.960 0.000 0.000 0.257 204 G C 0.722 175.586 174.900 -0.059 0.000 0.997 204 G CA 0.862 45.869 45.100 -0.156 0.000 0.708 204 G HN 0.347 nan 8.290 nan 0.000 0.520 205 K N -0.697 119.683 120.400 -0.033 0.000 2.262 205 K HA 0.168 4.488 4.320 0.000 0.000 0.200 205 K C 1.424 178.098 176.600 0.124 0.000 1.049 205 K CA 0.980 57.276 56.287 0.016 0.000 0.979 205 K CB 0.147 32.624 32.500 -0.038 0.000 0.773 205 K HN 0.630 nan 8.250 nan 0.000 0.474 206 Q N -0.348 119.527 119.800 0.124 0.000 2.587 206 Q HA 0.474 4.814 4.340 0.000 0.000 0.293 206 Q C -1.709 174.478 176.000 0.311 0.000 1.083 206 Q CA -1.100 54.844 55.803 0.235 0.000 0.792 206 Q CB 1.908 30.793 28.738 0.244 0.000 1.484 206 Q HN -0.136 nan 8.270 nan 0.000 0.446 207 L N 0.573 121.960 121.223 0.273 0.000 2.408 207 L HA 0.801 5.141 4.340 0.000 0.000 0.268 207 L C -1.710 175.354 176.870 0.323 0.000 0.986 207 L CA -0.423 54.428 54.840 0.018 0.000 0.820 207 L CB 1.903 43.687 42.059 -0.459 0.000 1.303 207 L HN 0.770 nan 8.230 nan 0.000 0.411 208 A N 4.418 127.440 122.820 0.337 0.000 2.304 208 A HA 0.724 5.045 4.320 0.000 0.000 0.314 208 A C -1.044 176.608 177.584 0.114 0.000 1.187 208 A CA -0.377 51.800 52.037 0.233 0.000 0.810 208 A CB 1.238 20.342 19.000 0.174 0.000 1.183 208 A HN 1.101 nan 8.150 nan 0.000 0.487 209 V N 1.388 121.368 119.914 0.110 0.000 2.444 209 V HA 0.870 4.990 4.120 0.000 0.000 0.294 209 V C 0.275 176.391 176.094 0.037 0.000 1.022 209 V CA 0.083 62.426 62.300 0.071 0.000 0.850 209 V CB 1.013 32.895 31.823 0.099 0.000 0.992 209 V HN 1.210 nan 8.190 nan 0.000 0.426 210 G N 4.407 113.210 108.800 0.005 0.000 2.395 210 G HA2 0.608 4.568 3.960 0.000 0.000 0.283 210 G HA3 0.608 4.568 3.960 0.000 0.000 0.283 210 G C -0.500 174.394 174.900 -0.009 0.000 1.178 210 G CA -0.657 44.434 45.100 -0.014 0.000 0.837 210 G HN 0.890 nan 8.290 nan 0.000 0.518 211 K N 0.445 120.839 120.400 -0.011 0.000 2.263 211 K HA 0.291 4.611 4.320 0.000 0.000 0.249 211 K C 0.710 177.296 176.600 -0.023 0.000 1.076 211 K CA -0.873 55.407 56.287 -0.013 0.000 0.884 211 K CB 1.816 34.314 32.500 -0.004 0.000 1.394 211 K HN 0.432 nan 8.250 nan 0.000 0.476 212 Q N 0.898 120.681 119.800 -0.028 0.000 2.269 212 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 212 Q C 1.439 177.408 176.000 -0.052 0.000 0.946 212 Q CA 1.491 57.272 55.803 -0.037 0.000 0.877 212 Q CB 0.094 28.812 28.738 -0.034 0.000 0.963 212 Q HN 0.569 nan 8.270 nan 0.000 0.472 213 N N -0.663 118.006 118.700 -0.051 0.000 2.364 213 N HA -0.054 4.686 4.740 0.000 0.000 0.183 213 N C 1.015 176.465 175.510 -0.100 0.000 1.022 213 N CA 1.591 54.601 53.050 -0.068 0.000 0.883 213 N CB -0.109 38.343 38.487 -0.057 0.000 0.965 213 N HN 0.316 nan 8.380 nan 0.000 0.438 214 G N -1.502 107.241 108.800 -0.094 0.000 2.205 214 G HA2 -0.187 3.773 3.960 0.000 0.000 0.180 214 G HA3 -0.187 3.773 3.960 0.000 0.000 0.180 214 G C 0.047 174.888 174.900 -0.098 0.000 1.004 214 G CA 0.211 45.231 45.100 -0.134 0.000 0.670 214 G HN 0.829 nan 8.290 nan 0.000 0.496 215 T N -1.487 113.023 114.554 -0.073 0.000 2.934 215 T HA 0.725 5.075 4.350 0.000 0.000 0.283 215 T C -0.236 174.431 174.700 -0.054 0.000 1.005 215 T CA -0.559 61.498 62.100 -0.072 0.000 1.041 215 T CB 2.686 71.507 68.868 -0.078 0.000 1.042 215 T HN 0.742 nan 8.240 nan 0.000 0.505 216 V N 2.586 122.444 119.914 -0.093 0.000 2.357 216 V HA 0.471 4.591 4.120 0.000 0.000 0.284 216 V C -0.048 175.946 176.094 -0.168 0.000 1.018 216 V CA -0.732 61.492 62.300 -0.127 0.000 0.841 216 V CB 1.334 33.028 31.823 -0.215 0.000 0.991 216 V HN 0.895 nan 8.190 nan 0.000 0.437 217 V N 5.064 124.909 119.914 -0.115 0.000 2.713 217 V HA 0.451 4.571 4.120 0.000 0.000 0.307 217 V C -0.109 175.867 176.094 -0.197 0.000 1.052 217 V CA -0.626 61.556 62.300 -0.195 0.000 0.967 217 V CB 1.935 33.625 31.823 -0.220 0.000 1.019 217 V HN 0.874 nan 8.190 nan 0.000 0.459 218 Q N 1.939 121.572 119.800 -0.278 0.000 2.316 218 Q HA 0.561 4.901 4.340 0.000 0.000 0.264 218 Q C -1.885 173.988 176.000 -0.212 0.000 0.987 218 Q CA -0.455 55.295 55.803 -0.088 0.000 0.852 218 Q CB 2.317 31.083 28.738 0.048 0.000 1.287 218 Q HN 0.674 nan 8.270 nan 0.000 0.448 219 Y N 0.766 121.139 120.300 0.123 0.000 2.499 219 Y HA 0.385 4.935 4.550 0.000 0.000 0.347 219 Y C -0.118 175.849 175.900 0.112 0.000 0.987 219 Y CA -0.833 57.316 58.100 0.081 0.000 1.044 219 Y CB 1.369 39.842 38.460 0.022 0.000 1.245 219 Y HN 0.435 nan 8.280 nan 0.000 0.461 220 L N 4.364 125.749 121.223 0.269 0.000 2.452 220 L HA 0.146 4.487 4.340 0.000 0.000 0.267 220 L C -1.435 175.562 176.870 0.211 0.000 1.188 220 L CA -1.502 53.465 54.840 0.212 0.000 0.821 220 L CB 0.423 42.576 42.059 0.158 0.000 1.102 220 L HN 0.485 nan 8.230 nan 0.000 0.470 221 P HA -0.158 nan 4.420 nan 0.000 0.219 221 P C 0.947 178.322 177.300 0.125 0.000 1.144 221 P CA 1.169 64.401 63.100 0.221 0.000 0.806 221 P CB -0.052 31.797 31.700 0.248 0.000 0.771 222 T N -3.996 110.621 114.554 0.105 0.000 3.278 222 T HA 0.219 4.569 4.350 0.000 0.000 0.251 222 T C 0.765 175.499 174.700 0.057 0.000 1.039 222 T CA -0.353 61.787 62.100 0.067 0.000 0.935 222 T CB -1.206 67.701 68.868 0.065 0.000 1.034 222 T HN -0.020 nan 8.240 nan 0.000 0.575 223 L N -0.654 120.601 121.223 0.053 0.000 3.839 223 L HA -0.206 4.134 4.340 0.000 0.000 0.416 223 L C 0.457 177.473 176.870 0.244 0.000 1.195 223 L CA 0.264 55.107 54.840 0.005 0.000 0.946 223 L CB -1.840 40.105 42.059 -0.190 0.000 1.891 223 L HN 0.543 nan 8.230 nan 0.000 0.963 224 Q N 1.279 121.239 119.800 0.267 0.000 2.267 224 Q HA 0.246 4.586 4.340 0.000 0.000 0.255 224 Q C 0.373 176.521 176.000 0.247 0.000 0.923 224 Q CA -0.288 55.656 55.803 0.235 0.000 0.925 224 Q CB 1.081 29.898 28.738 0.131 0.000 1.195 224 Q HN 0.251 nan 8.270 nan 0.000 0.417 225 E N 3.540 123.809 120.200 0.116 0.000 2.290 225 E HA 0.008 4.358 4.350 0.000 0.000 0.277 225 E C -0.213 176.312 176.600 -0.126 0.000 1.035 225 E CA -0.062 56.208 56.400 -0.217 0.000 0.873 225 E CB 0.671 30.274 29.700 -0.161 0.000 1.029 225 E HN 0.524 nan 8.360 nan 0.000 0.419 226 K N 3.364 123.669 120.400 -0.159 0.000 2.344 226 K HA 0.150 4.470 4.320 0.000 0.000 0.200 226 K C 0.071 176.642 176.600 -0.048 0.000 1.132 226 K CA 0.401 56.662 56.287 -0.044 0.000 0.935 226 K CB 0.575 33.095 32.500 0.033 0.000 1.089 226 K HN 0.391 nan 8.250 nan 0.000 0.496 227 K N 0.845 121.190 120.400 -0.092 0.000 2.498 227 K HA 0.319 4.639 4.320 0.000 0.000 0.254 227 K C -1.573 174.942 176.600 -0.142 0.000 0.933 227 K CA -0.430 55.812 56.287 -0.075 0.000 0.806 227 K CB 2.351 34.845 32.500 -0.010 0.000 1.301 227 K HN -0.266 nan 8.250 nan 0.000 0.432 228 V N 5.482 125.325 119.914 -0.119 0.000 2.357 228 V HA 0.406 4.526 4.120 0.000 0.000 0.284 228 V C -0.132 175.892 176.094 -0.117 0.000 1.018 228 V CA -0.765 61.458 62.300 -0.128 0.000 0.841 228 V CB 1.266 33.030 31.823 -0.098 0.000 0.991 228 V HN 0.655 nan 8.190 nan 0.000 0.437 229 I N 8.369 128.847 120.570 -0.154 0.000 2.312 229 I HA 0.321 4.491 4.170 0.000 0.000 0.291 229 I C -1.846 174.232 176.117 -0.065 0.000 1.031 229 I CA -1.693 59.531 61.300 -0.126 0.000 1.293 229 I CB 1.648 39.500 38.000 -0.247 0.000 1.403 229 I HN 0.420 nan 8.210 nan 0.000 0.484 230 P HA -0.018 nan 4.420 nan 0.000 0.274 230 P C -0.426 176.795 177.300 -0.131 0.000 1.256 230 P CA -0.565 62.504 63.100 -0.051 0.000 0.795 230 P CB 0.869 32.558 31.700 -0.018 0.000 1.038 231 C N 2.607 121.781 119.300 -0.211 0.000 2.566 231 C HA 0.276 4.736 4.460 0.000 0.000 0.393 231 C C -2.066 172.603 174.990 -0.535 0.000 1.309 231 C CA -1.518 57.276 59.018 -0.373 0.000 1.801 231 C CB -1.431 26.122 27.740 -0.313 0.000 2.493 231 C HN 0.392 nan 8.230 nan 0.000 0.575 232 P HA 0.047 nan 4.420 nan 0.000 0.261 232 P C -1.864 174.888 177.300 -0.913 0.000 1.165 232 P CA -0.399 61.913 63.100 -1.313 0.000 0.759 232 P CB 0.104 30.777 31.700 -1.712 0.000 0.772 233 P HA -0.217 nan 4.420 nan 0.000 0.216 233 P C 1.106 178.217 177.300 -0.314 0.000 1.154 233 P CA 1.539 64.471 63.100 -0.280 0.000 0.865 233 P CB -0.497 31.176 31.700 -0.044 0.000 0.789 234 F N -3.290 116.500 119.950 -0.266 0.000 2.365 234 F HA -0.027 4.500 4.527 0.000 0.000 0.300 234 F C 0.752 176.327 175.800 -0.376 0.000 1.090 234 F CA -0.164 57.638 58.000 -0.329 0.000 1.408 234 F CB -2.236 36.524 39.000 -0.400 0.000 1.060 234 F HN -0.156 nan 8.300 nan 0.000 0.534 235 Y N 2.725 122.805 120.300 -0.366 0.000 2.620 235 Y HA 0.226 4.776 4.550 0.000 0.000 0.352 235 Y C 0.629 176.427 175.900 -0.169 0.000 1.140 235 Y CA -1.000 56.958 58.100 -0.236 0.000 1.529 235 Y CB -1.035 37.206 38.460 -0.366 0.000 1.321 235 Y HN 0.167 nan 8.280 nan 0.000 0.501 236 E N 0.829 121.044 120.200 0.025 0.000 2.620 236 E HA 0.201 4.551 4.350 0.000 0.000 0.255 236 E C 0.267 176.904 176.600 0.062 0.000 1.346 236 E CA -0.328 56.085 56.400 0.022 0.000 1.013 236 E CB 0.391 30.104 29.700 0.021 0.000 1.131 236 E HN 0.604 nan 8.360 nan 0.000 0.608 237 S N 0.303 116.031 115.700 0.047 0.000 2.580 237 S HA 0.013 4.483 4.470 0.000 0.000 0.266 237 S C 0.501 175.154 174.600 0.088 0.000 1.354 237 S CA -0.020 58.204 58.200 0.039 0.000 1.008 237 S CB 0.900 64.107 63.200 0.012 0.000 0.898 237 S HN 0.741 nan 8.310 nan 0.000 0.555 238 D N -0.233 120.169 120.400 0.004 0.000 2.154 238 D HA -0.179 4.461 4.640 0.000 0.000 0.165 238 D C -0.269 175.869 176.300 -0.270 0.000 1.405 238 D CA 1.726 55.656 54.000 -0.117 0.000 1.308 238 D CB -1.465 39.261 40.800 -0.123 0.000 1.265 238 D HN 0.907 nan 8.370 nan 0.000 0.498 239 H N 0.493 119.560 119.070 -0.004 0.000 2.412 239 H HA 0.305 4.861 4.556 0.000 0.000 0.239 239 H C -2.069 173.244 175.328 -0.026 0.000 1.388 239 H CA -0.866 55.183 56.048 0.003 0.000 1.148 239 H CB 0.711 30.496 29.762 0.039 0.000 1.637 239 H HN 0.209 nan 8.280 nan 0.000 0.542 240 P HA -0.017 nan 4.420 nan 0.000 0.269 240 P C 0.850 178.085 177.300 -0.107 0.000 1.252 240 P CA 0.096 63.160 63.100 -0.059 0.000 0.780 240 P CB 1.091 32.753 31.700 -0.064 0.000 0.829 241 V N 2.824 122.606 119.914 -0.221 0.000 3.527 241 V HA 0.619 4.739 4.120 0.000 0.000 0.295 241 V C 0.224 176.197 176.094 -0.202 0.000 1.044 241 V CA -0.576 61.553 62.300 -0.286 0.000 1.046 241 V CB 0.637 32.064 31.823 -0.661 0.000 1.225 241 V HN 0.711 nan 8.190 nan 0.000 0.442 242 R N -0.084 120.342 120.500 -0.122 0.000 2.626 242 R HA 0.704 5.044 4.340 0.000 0.000 0.274 242 R C -1.521 174.809 176.300 0.050 0.000 1.031 242 R CA -0.906 55.166 56.100 -0.048 0.000 0.898 242 R CB 1.386 31.660 30.300 -0.043 0.000 1.222 242 R HN 0.544 nan 8.270 nan 0.000 0.455 243 V N 3.024 122.984 119.914 0.076 0.000 2.788 243 V HA -0.083 4.037 4.120 0.000 0.000 0.307 243 V C 0.860 176.924 176.094 -0.049 0.000 1.069 243 V CA 0.253 62.557 62.300 0.007 0.000 1.173 243 V CB 0.806 32.610 31.823 -0.031 0.000 0.925 243 V HN 0.751 nan 8.190 nan 0.000 0.492 244 L N 2.196 123.356 121.223 -0.104 0.000 2.526 244 L HA 0.507 4.847 4.340 0.000 0.000 0.210 244 L C 0.364 177.195 176.870 -0.065 0.000 1.048 244 L CA 1.315 56.117 54.840 -0.065 0.000 0.852 244 L CB 0.437 42.478 42.059 -0.030 0.000 1.128 244 L HN 0.768 nan 8.230 nan 0.000 0.482 245 D N -1.093 119.253 120.400 -0.089 0.000 2.655 245 D HA 0.442 5.082 4.640 0.000 0.000 0.229 245 D C -1.735 174.523 176.300 -0.069 0.000 1.229 245 D CA -0.133 53.846 54.000 -0.036 0.000 0.807 245 D CB 3.055 43.883 40.800 0.047 0.000 1.514 245 D HN -0.186 nan 8.370 nan 0.000 0.444 246 V N 1.915 121.830 119.914 0.001 0.000 2.612 246 V HA 0.525 4.645 4.120 0.000 0.000 0.301 246 V C -1.986 174.163 176.094 0.091 0.000 1.059 246 V CA -0.584 61.732 62.300 0.027 0.000 0.886 246 V CB 1.742 33.591 31.823 0.044 0.000 1.007 246 V HN 0.352 nan 8.190 nan 0.000 0.426 247 L N 7.952 129.222 121.223 0.078 0.000 2.318 247 L HA 0.593 4.933 4.340 0.000 0.000 0.277 247 L C -1.020 175.861 176.870 0.019 0.000 1.008 247 L CA -0.404 54.484 54.840 0.080 0.000 0.846 247 L CB 1.347 43.433 42.059 0.045 0.000 1.220 247 L HN 0.855 nan 8.230 nan 0.000 0.423 248 W N 7.167 128.347 121.300 -0.199 0.000 2.510 248 W HA 0.215 4.875 4.660 0.000 0.000 0.388 248 W C 0.642 176.928 176.519 -0.387 0.000 1.092 248 W CA -0.524 56.504 57.345 -0.528 0.000 1.562 248 W CB 0.438 29.666 29.460 -0.388 0.000 1.603 248 W HN 0.649 nan 8.180 nan 0.000 0.396 249 I N 3.383 123.862 120.570 -0.151 0.000 2.400 249 I HA 0.058 4.228 4.170 0.000 0.000 0.248 249 I C 1.490 177.474 176.117 -0.221 0.000 1.109 249 I CA 0.980 62.089 61.300 -0.320 0.000 1.425 249 I CB -0.321 37.332 38.000 -0.579 0.000 1.094 249 I HN 0.284 nan 8.210 nan 0.000 0.425 250 G N -1.219 107.529 108.800 -0.086 0.000 2.690 250 G HA2 0.290 4.250 3.960 0.000 0.000 0.291 250 G HA3 0.290 4.250 3.960 0.000 0.000 0.291 250 G C 0.251 175.186 174.900 0.059 0.000 1.403 250 G CA -0.178 44.898 45.100 -0.040 0.000 0.864 250 G HN -0.136 nan 8.290 nan 0.000 0.480 251 T N -0.113 114.402 114.554 -0.065 0.000 2.680 251 T HA -0.198 4.152 4.350 0.000 0.000 0.268 251 T C 0.768 175.414 174.700 -0.090 0.000 1.033 251 T CA 2.142 64.159 62.100 -0.138 0.000 1.152 251 T CB -0.333 68.194 68.868 -0.569 0.000 0.859 251 T HN 0.432 nan 8.240 nan 0.000 0.452 252 Y N 0.050 120.515 120.300 0.274 0.000 2.699 252 Y HA 0.552 5.102 4.550 0.000 0.000 0.282 252 Y C -0.475 175.572 175.900 0.245 0.000 1.058 252 Y CA -1.125 57.139 58.100 0.273 0.000 1.194 252 Y CB 0.265 38.823 38.460 0.164 0.000 1.193 252 Y HN -0.124 nan 8.280 nan 0.000 0.562 253 V N 1.069 121.142 119.914 0.266 0.000 2.569 253 V HA 0.485 4.606 4.120 0.000 0.000 0.301 253 V C -1.051 175.029 176.094 -0.024 0.000 1.044 253 V CA -1.050 61.370 62.300 0.199 0.000 0.874 253 V CB 1.873 33.789 31.823 0.154 0.000 1.002 253 V HN 0.035 nan 8.190 nan 0.000 0.424 254 F N 2.285 122.228 119.950 -0.011 0.000 2.561 254 F HA 0.789 5.316 4.527 0.000 0.000 0.313 254 F C 0.343 176.070 175.800 -0.121 0.000 1.126 254 F CA -0.593 57.356 58.000 -0.085 0.000 0.918 254 F CB 2.137 41.061 39.000 -0.127 0.000 1.199 254 F HN 0.573 nan 8.300 nan 0.000 0.444 255 A N 4.754 127.569 122.820 -0.008 0.000 2.301 255 A HA 0.857 5.177 4.320 0.000 0.000 0.298 255 A C -0.740 176.803 177.584 -0.069 0.000 1.185 255 A CA -0.380 51.592 52.037 -0.109 0.000 0.830 255 A CB 0.154 19.041 19.000 -0.189 0.000 1.112 255 A HN 0.702 nan 8.150 nan 0.000 0.508 256 I N 3.444 123.922 120.570 -0.154 0.000 2.531 256 I HA 0.203 4.373 4.170 0.000 0.000 0.283 256 I C -0.753 174.945 176.117 -0.699 0.000 1.083 256 I CA -0.665 60.425 61.300 -0.350 0.000 1.071 256 I CB 1.886 39.695 38.000 -0.320 0.000 1.210 256 I HN 0.279 nan 8.210 nan 0.000 0.450 257 V N 6.286 125.840 119.914 -0.600 0.000 2.530 257 V HA 0.303 4.423 4.120 0.000 0.000 0.282 257 V C -0.422 175.263 176.094 -0.681 0.000 1.048 257 V CA 0.004 61.961 62.300 -0.570 0.000 0.997 257 V CB 0.744 32.325 31.823 -0.402 0.000 0.987 257 V HN 0.399 nan 8.190 nan 0.000 0.477 258 Y N 1.978 122.188 120.300 -0.150 0.000 2.650 258 Y HA 0.904 5.454 4.550 0.000 0.000 0.331 258 Y C 0.362 176.154 175.900 -0.179 0.000 1.082 258 Y CA -0.579 57.394 58.100 -0.213 0.000 1.171 258 Y CB 1.884 40.115 38.460 -0.381 0.000 1.326 258 Y HN 0.805 nan 8.280 nan 0.000 0.513 259 A N -0.132 122.679 122.820 -0.015 0.000 2.550 259 A HA 0.675 4.995 4.320 0.000 0.000 0.295 259 A C -1.549 176.004 177.584 -0.052 0.000 1.001 259 A CA -0.515 51.493 52.037 -0.047 0.000 0.660 259 A CB -0.282 18.686 19.000 -0.053 0.000 1.308 259 A HN 1.175 nan 8.150 nan 0.000 0.426 260 A N 0.073 122.880 122.820 -0.022 0.000 2.483 260 A HA 0.567 4.887 4.320 0.000 0.000 0.238 260 A C 1.298 178.872 177.584 -0.017 0.000 1.070 260 A CA 0.676 52.705 52.037 -0.013 0.000 0.770 260 A CB 0.029 19.042 19.000 0.021 0.000 1.008 260 A HN 2.365 nan 8.150 nan 0.000 0.497 261 A N 0.693 123.494 122.820 -0.031 0.000 2.081 261 A HA 0.123 4.443 4.320 0.000 0.000 0.214 261 A C 1.075 178.645 177.584 -0.023 0.000 1.158 261 A CA 1.112 53.130 52.037 -0.033 0.000 0.724 261 A CB -0.144 18.828 19.000 -0.048 0.000 0.826 261 A HN 0.704 nan 8.150 nan 0.000 0.463 262 D N -0.317 120.072 120.400 -0.018 0.000 2.323 262 D HA 0.273 4.913 4.640 0.000 0.000 0.239 262 D C 1.502 177.800 176.300 -0.003 0.000 1.129 262 D CA 0.973 54.964 54.000 -0.015 0.000 0.865 262 D CB -0.247 40.541 40.800 -0.021 0.000 0.913 262 D HN 0.464 nan 8.370 nan 0.000 0.517 263 G N 0.826 109.630 108.800 0.006 0.000 2.216 263 G HA2 -0.360 3.600 3.960 0.000 0.000 0.269 263 G HA3 -0.360 3.600 3.960 0.000 0.000 0.269 263 G C 0.981 175.900 174.900 0.031 0.000 0.981 263 G CA 0.976 46.087 45.100 0.019 0.000 0.658 263 G HN 0.437 nan 8.290 nan 0.000 0.539 264 T N 1.182 115.754 114.554 0.031 0.000 4.216 264 T HA 0.326 4.676 4.350 0.000 0.000 0.221 264 T C 2.126 176.869 174.700 0.073 0.000 0.939 264 T CA 0.394 62.517 62.100 0.038 0.000 1.218 264 T CB -0.782 68.105 68.868 0.032 0.000 1.266 264 T HN 0.408 nan 8.240 nan 0.000 0.917 265 L N 1.930 123.204 121.223 0.084 0.000 2.556 265 L HA -0.076 4.264 4.340 0.000 0.000 0.230 265 L C 2.518 179.495 176.870 0.178 0.000 1.163 265 L CA 0.649 55.596 54.840 0.177 0.000 0.819 265 L CB -0.465 41.591 42.059 -0.005 0.000 0.939 265 L HN 0.449 nan 8.230 nan 0.000 0.452 266 E N -0.210 120.043 120.200 0.088 0.000 2.130 266 E HA -0.120 4.230 4.350 0.000 0.000 0.196 266 E C 0.883 177.526 176.600 0.073 0.000 0.998 266 E CA 1.021 57.460 56.400 0.065 0.000 0.806 266 E CB -0.705 29.021 29.700 0.043 0.000 0.738 266 E HN 0.429 nan 8.360 nan 0.000 0.459 267 T N 2.207 116.809 114.554 0.081 0.000 2.919 267 T HA 0.196 4.546 4.350 0.000 0.000 0.302 267 T C 0.459 175.181 174.700 0.037 0.000 1.031 267 T CA -0.200 61.937 62.100 0.062 0.000 1.127 267 T CB 1.026 69.932 68.868 0.063 0.000 0.952 267 T HN 0.150 nan 8.240 nan 0.000 0.540 268 S N 3.170 118.878 115.700 0.014 0.000 2.610 268 S HA 0.556 5.026 4.470 0.000 0.000 0.273 268 S C -2.773 171.798 174.600 -0.049 0.000 1.274 268 S CA -1.444 56.739 58.200 -0.028 0.000 1.023 268 S CB 0.517 63.721 63.200 0.008 0.000 0.962 268 S HN 0.356 nan 8.310 nan 0.000 0.523 269 P HA 0.453 nan 4.420 nan 0.000 0.281 269 P C -1.285 176.040 177.300 0.041 0.000 1.249 269 P CA -0.439 62.642 63.100 -0.033 0.000 0.810 269 P CB 0.401 32.111 31.700 0.016 0.000 1.008 270 D N 0.767 121.197 120.400 0.050 0.000 2.256 270 D HA 0.260 4.900 4.640 0.000 0.000 0.240 270 D C -0.209 176.080 176.300 -0.018 0.000 1.062 270 D CA -0.271 53.789 54.000 0.101 0.000 0.832 270 D CB 1.081 42.061 40.800 0.300 0.000 1.135 270 D HN -0.045 nan 8.370 nan 0.000 0.484 271 V N 2.238 122.097 119.914 -0.091 0.000 2.649 271 V HA 0.352 4.472 4.120 0.000 0.000 0.292 271 V C 0.339 176.471 176.094 0.063 0.000 1.055 271 V CA -0.385 61.819 62.300 -0.160 0.000 1.023 271 V CB 1.665 33.360 31.823 -0.213 0.000 0.992 271 V HN 0.266 nan 8.190 nan 0.000 0.480 272 V N 5.276 125.220 119.914 0.050 0.000 2.686 272 V HA 0.433 4.553 4.120 0.000 0.000 0.306 272 V C -0.213 175.959 176.094 0.129 0.000 1.065 272 V CA -0.723 61.718 62.300 0.235 0.000 0.894 272 V CB 2.051 34.171 31.823 0.494 0.000 1.004 272 V HN 0.731 nan 8.190 nan 0.000 0.424 273 M N 3.714 123.401 119.600 0.144 0.000 2.216 273 M HA 0.606 5.086 4.480 0.000 0.000 0.356 273 M C 0.105 176.538 176.300 0.222 0.000 1.205 273 M CA -0.132 55.179 55.300 0.017 0.000 1.122 273 M CB 1.249 33.749 32.600 -0.166 0.000 1.571 273 M HN 0.750 nan 8.290 nan 0.000 0.464 274 A N 4.518 127.462 122.820 0.206 0.000 2.483 274 A HA 0.558 4.878 4.320 0.000 0.000 0.308 274 A C -0.964 176.681 177.584 0.103 0.000 1.291 274 A CA -0.680 51.448 52.037 0.152 0.000 0.774 274 A CB 0.485 19.642 19.000 0.262 0.000 1.134 274 A HN 0.721 nan 8.150 nan 0.000 0.471 275 L N 3.973 125.225 121.223 0.047 0.000 2.315 275 L HA 0.505 4.845 4.340 0.000 0.000 0.283 275 L C -0.523 176.329 176.870 -0.030 0.000 1.089 275 L CA 0.074 54.969 54.840 0.091 0.000 0.833 275 L CB 0.078 42.206 42.059 0.115 0.000 1.170 275 L HN 0.590 nan 8.230 nan 0.000 0.442 276 L N 7.451 128.710 121.223 0.060 0.000 2.379 276 L HA 0.569 4.909 4.340 0.000 0.000 0.269 276 L C -1.723 175.092 176.870 -0.093 0.000 1.084 276 L CA -1.866 52.959 54.840 -0.026 0.000 0.802 276 L CB 0.753 42.864 42.059 0.087 0.000 1.175 276 L HN 0.547 nan 8.230 nan 0.000 0.448 277 P HA 0.231 nan 4.420 nan 0.000 0.293 277 P C -1.312 175.703 177.300 -0.475 0.000 1.298 277 P CA -0.365 62.597 63.100 -0.230 0.000 0.757 277 P CB 0.768 32.405 31.700 -0.106 0.000 1.262 278 K N -1.477 118.653 120.400 -0.450 0.000 2.409 278 K HA 0.345 4.665 4.320 0.000 0.000 0.252 278 K C 1.188 177.659 176.600 -0.214 0.000 1.036 278 K CA -0.848 55.105 56.287 -0.557 0.000 0.871 278 K CB 1.321 33.493 32.500 -0.546 0.000 1.374 278 K HN 0.051 nan 8.250 nan 0.000 0.459 279 K N 1.058 121.392 120.400 -0.111 0.000 2.211 279 K HA -0.151 4.169 4.320 0.000 0.000 0.204 279 K C 0.761 177.348 176.600 -0.021 0.000 1.047 279 K CA 1.344 57.615 56.287 -0.027 0.000 0.935 279 K CB 0.127 32.642 32.500 0.025 0.000 0.728 279 K HN 0.432 nan 8.250 nan 0.000 0.452 280 E N 0.842 121.022 120.200 -0.034 0.000 2.403 280 E HA 0.020 4.370 4.350 0.000 0.000 0.188 280 E C -0.718 175.874 176.600 -0.014 0.000 1.056 280 E CA 0.194 56.585 56.400 -0.016 0.000 0.892 280 E CB 0.364 30.058 29.700 -0.011 0.000 1.049 280 E HN 0.303 nan 8.360 nan 0.000 0.465 281 E N 1.057 121.241 120.200 -0.028 0.000 2.191 281 E HA 0.183 4.534 4.350 0.000 0.000 0.263 281 E C -0.386 176.280 176.600 0.110 0.000 0.881 281 E CA -0.356 56.076 56.400 0.054 0.000 0.757 281 E CB 1.806 31.432 29.700 -0.124 0.000 1.147 281 E HN -0.140 nan 8.360 nan 0.000 0.414 282 K N 3.521 124.027 120.400 0.176 0.000 3.141 282 K HA 0.124 4.444 4.320 0.000 0.000 0.248 282 K C -0.880 175.742 176.600 0.036 0.000 1.282 282 K CA -0.253 56.075 56.287 0.068 0.000 1.251 282 K CB -0.107 32.398 32.500 0.008 0.000 1.533 282 K HN 0.459 nan 8.250 nan 0.000 0.409 283 H N 0.435 119.475 119.070 -0.050 0.000 2.458 283 H HA 0.302 4.858 4.556 0.000 0.000 0.330 283 H C -2.148 173.147 175.328 -0.054 0.000 1.111 283 H CA -1.835 54.184 56.048 -0.047 0.000 1.245 283 H CB 1.011 30.741 29.762 -0.054 0.000 1.456 283 H HN 0.280 nan 8.280 nan 0.000 0.488 284 P HA 0.050 nan 4.420 nan 0.000 0.274 284 P C -0.615 176.660 177.300 -0.041 0.000 1.260 284 P CA -0.483 62.620 63.100 0.006 0.000 0.793 284 P CB 0.649 32.359 31.700 0.017 0.000 1.048 285 E N 0.111 120.244 120.200 -0.111 0.000 2.180 285 E HA 0.200 4.550 4.350 0.000 0.000 0.283 285 E C -0.285 175.978 176.600 -0.563 0.000 1.061 285 E CA 0.100 56.259 56.400 -0.403 0.000 0.861 285 E CB -0.450 28.901 29.700 -0.583 0.000 1.056 285 E HN 0.265 nan 8.360 nan 0.000 0.407 286 I N 4.637 124.980 120.570 -0.379 0.000 2.483 286 I HA 0.022 4.193 4.170 0.000 0.000 0.291 286 I C -0.432 175.516 176.117 -0.282 0.000 1.112 286 I CA 0.078 61.259 61.300 -0.199 0.000 1.350 286 I CB -0.102 37.873 38.000 -0.042 0.000 1.419 286 I HN 0.367 nan 8.210 nan 0.000 0.523 287 F N 6.316 126.370 119.950 0.173 0.000 2.293 287 F HA 0.302 4.829 4.527 0.000 0.000 0.370 287 F C 0.206 176.122 175.800 0.193 0.000 1.090 287 F CA -0.722 57.419 58.000 0.235 0.000 1.133 287 F CB 0.748 39.964 39.000 0.360 0.000 1.360 287 F HN 0.047 nan 8.300 nan 0.000 0.489 288 V N 3.004 123.102 119.914 0.307 0.000 2.488 288 V HA 0.180 4.300 4.120 0.000 0.000 0.277 288 V C 0.085 176.290 176.094 0.186 0.000 1.046 288 V CA -0.556 61.861 62.300 0.194 0.000 0.986 288 V CB 1.018 33.021 31.823 0.301 0.000 0.989 288 V HN 0.586 nan 8.190 nan 0.000 0.475 289 N N 3.905 122.552 118.700 -0.088 0.000 2.444 289 N HA 0.402 5.142 4.740 0.000 0.000 0.262 289 N C -1.331 174.017 175.510 -0.270 0.000 0.974 289 N CA -0.451 52.556 53.050 -0.072 0.000 0.933 289 N CB 1.064 39.410 38.487 -0.235 0.000 1.137 289 N HN 0.446 nan 8.380 nan 0.000 0.498 290 F N 3.179 123.134 119.950 0.009 0.000 2.319 290 F HA 0.375 4.902 4.527 0.000 0.000 0.356 290 F C 0.952 176.766 175.800 0.022 0.000 1.100 290 F CA -0.627 57.382 58.000 0.015 0.000 1.220 290 F CB 0.490 39.494 39.000 0.007 0.000 1.506 290 F HN 0.259 nan 8.300 nan 0.000 0.512 291 M N 2.059 121.720 119.600 0.101 0.000 2.245 291 M HA 0.044 4.524 4.480 0.000 0.000 0.344 291 M C 0.932 177.315 176.300 0.137 0.000 1.170 291 M CA 0.384 55.744 55.300 0.100 0.000 1.135 291 M CB 0.388 33.017 32.600 0.049 0.000 1.574 291 M HN 0.605 nan 8.290 nan 0.000 0.452 292 E N 4.415 124.700 120.200 0.141 0.000 1.822 292 E HA -0.221 4.129 4.350 0.000 0.000 0.168 292 E C -1.978 174.757 176.600 0.224 0.000 1.351 292 E CA -0.213 56.299 56.400 0.186 0.000 0.547 292 E CB -0.204 29.598 29.700 0.170 0.000 1.036 292 E HN 0.457 nan 8.360 nan 0.000 0.280 293 P HA -0.063 nan 4.420 nan 0.000 0.212 293 P C 0.455 177.908 177.300 0.256 0.000 1.179 293 P CA 0.410 63.649 63.100 0.231 0.000 0.898 293 P CB -0.052 31.770 31.700 0.203 0.000 0.775 294 C N 1.683 121.160 119.300 0.296 0.000 2.663 294 C HA 0.092 4.552 4.460 0.000 0.000 0.379 294 C C 0.707 175.846 174.990 0.248 0.000 1.255 294 C CA -0.624 58.545 59.018 0.251 0.000 1.503 294 C CB -3.061 24.803 27.740 0.206 0.000 2.187 294 C HN 0.203 nan 8.230 nan 0.000 0.580 295 Y N 2.401 122.770 120.300 0.115 0.000 2.650 295 Y HA 0.330 4.880 4.550 0.000 0.000 0.331 295 Y C 1.092 177.043 175.900 0.084 0.000 1.165 295 Y CA 0.409 58.568 58.100 0.099 0.000 1.473 295 Y CB 0.414 38.924 38.460 0.083 0.000 1.224 295 Y HN 0.754 nan 8.280 nan 0.000 0.533 296 G N 4.569 113.143 108.800 -0.377 0.000 2.508 296 G HA2 0.209 4.169 3.960 0.000 0.000 0.301 296 G HA3 0.209 4.169 3.960 0.000 0.000 0.301 296 G C 0.747 175.383 174.900 -0.440 0.000 0.965 296 G CA 0.102 45.031 45.100 -0.287 0.000 1.339 296 G HN 0.867 nan 8.290 nan 0.000 0.455 297 S N 1.096 116.677 115.700 -0.199 0.000 2.436 297 S HA -0.030 4.440 4.470 0.000 0.000 0.228 297 S C 1.185 175.761 174.600 -0.041 0.000 1.014 297 S CA 0.189 58.352 58.200 -0.062 0.000 0.950 297 S CB -0.100 63.144 63.200 0.074 0.000 0.784 297 S HN 0.525 nan 8.310 nan 0.000 0.504 298 C N 2.404 121.678 119.300 -0.043 0.000 2.399 298 C HA 0.809 5.269 4.460 0.000 0.000 0.348 298 C C 0.833 175.800 174.990 -0.039 0.000 1.183 298 C CA 0.202 59.200 59.018 -0.033 0.000 2.023 298 C CB 1.354 29.075 27.740 -0.031 0.000 2.361 298 C HN 0.635 nan 8.230 nan 0.000 0.521 299 T N -0.135 114.392 114.554 -0.045 0.000 3.794 299 T HA 0.324 4.674 4.350 0.000 0.000 0.300 299 T C 0.100 174.754 174.700 -0.077 0.000 0.961 299 T CA -0.223 61.844 62.100 -0.055 0.000 1.025 299 T CB -0.318 68.544 68.868 -0.009 0.000 1.175 299 T HN 0.792 nan 8.240 nan 0.000 0.474 300 E N 0.833 120.979 120.200 -0.089 0.000 2.453 300 E HA 0.214 4.564 4.350 0.000 0.000 0.211 300 E C 0.572 177.115 176.600 -0.096 0.000 0.897 300 E CA -0.192 56.163 56.400 -0.074 0.000 1.063 300 E CB 0.913 30.586 29.700 -0.045 0.000 1.080 300 E HN 0.439 nan 8.360 nan 0.000 0.512 301 R N 1.140 121.560 120.500 -0.134 0.000 2.596 301 R HA 0.333 4.674 4.340 0.000 0.000 0.267 301 R C -0.168 175.990 176.300 -0.236 0.000 1.026 301 R CA -0.393 55.624 56.100 -0.139 0.000 1.087 301 R CB 0.816 31.055 30.300 -0.101 0.000 1.132 301 R HN -0.038 nan 8.270 nan 0.000 0.531 302 Q N 1.461 121.157 119.800 -0.175 0.000 2.261 302 Q HA 0.160 4.500 4.340 0.000 0.000 0.252 302 Q C -0.515 175.380 176.000 -0.174 0.000 0.915 302 Q CA -0.328 55.361 55.803 -0.192 0.000 0.915 302 Q CB 0.889 29.569 28.738 -0.098 0.000 1.204 302 Q HN 0.360 nan 8.270 nan 0.000 0.421 303 H N 1.425 120.472 119.070 -0.039 0.000 2.871 303 H HA 0.064 4.620 4.556 0.000 0.000 0.355 303 H C -0.695 174.594 175.328 -0.065 0.000 1.092 303 H CA 0.648 56.675 56.048 -0.034 0.000 1.420 303 H CB 0.617 30.386 29.762 0.012 0.000 1.400 303 H HN 0.621 nan 8.280 nan 0.000 0.604 304 H N 0.738 119.790 119.070 -0.030 0.000 2.747 304 H HA 0.297 4.854 4.556 0.000 0.000 0.371 304 H C -1.278 173.940 175.328 -0.183 0.000 1.161 304 H CA -0.649 55.298 56.048 -0.169 0.000 1.167 304 H CB 1.367 30.862 29.762 -0.444 0.000 1.732 304 H HN 0.473 nan 8.280 nan 0.000 0.544 305 Y N 2.574 122.958 120.300 0.139 0.000 2.332 305 Y HA 0.200 4.751 4.550 0.000 0.000 0.326 305 Y C -1.071 174.844 175.900 0.025 0.000 0.978 305 Y CA -0.658 57.486 58.100 0.072 0.000 1.205 305 Y CB 0.737 39.228 38.460 0.052 0.000 1.131 305 Y HN 0.553 nan 8.280 nan 0.000 0.462 306 Y N 4.462 124.830 120.300 0.115 0.000 2.359 306 Y HA 0.471 5.021 4.550 0.000 0.000 0.330 306 Y C -0.156 175.829 175.900 0.142 0.000 1.143 306 Y CA -0.116 58.005 58.100 0.035 0.000 1.318 306 Y CB 0.497 38.905 38.460 -0.086 0.000 1.234 306 Y HN 0.339 nan 8.280 nan 0.000 0.522 307 L N 2.944 124.328 121.223 0.268 0.000 2.445 307 L HA 0.720 5.060 4.340 0.000 0.000 0.262 307 L C -1.057 175.929 176.870 0.194 0.000 0.974 307 L CA -0.774 54.190 54.840 0.206 0.000 0.822 307 L CB 2.493 44.640 42.059 0.147 0.000 1.339 307 L HN 0.688 nan 8.230 nan 0.000 0.409 308 S N 0.349 116.159 115.700 0.184 0.000 2.563 308 S HA 0.424 4.894 4.470 0.000 0.000 0.279 308 S C -1.433 173.308 174.600 0.235 0.000 1.155 308 S CA -0.779 57.543 58.200 0.203 0.000 0.928 308 S CB 1.210 64.522 63.200 0.187 0.000 1.107 308 S HN 0.471 nan 8.310 nan 0.000 0.462 309 Y N 3.078 123.438 120.300 0.100 0.000 2.301 309 Y HA 0.671 5.221 4.550 0.000 0.000 0.325 309 Y C -0.428 175.528 175.900 0.094 0.000 1.203 309 Y CA -1.243 56.915 58.100 0.096 0.000 1.255 309 Y CB 0.710 39.223 38.460 0.089 0.000 1.232 309 Y HN 0.752 nan 8.280 nan 0.000 0.501 310 I N 6.492 126.821 120.570 -0.401 0.000 2.503 310 I HA 0.130 4.301 4.170 0.000 0.000 0.277 310 I C 0.941 176.620 176.117 -0.729 0.000 1.078 310 I CA -0.145 60.909 61.300 -0.411 0.000 1.184 310 I CB 1.141 39.062 38.000 -0.132 0.000 1.353 310 I HN 0.790 nan 8.210 nan 0.000 0.490 311 E N 4.449 124.141 120.200 -0.847 0.000 2.118 311 E HA -0.229 4.121 4.350 0.000 0.000 0.195 311 E C 1.561 177.983 176.600 -0.297 0.000 0.992 311 E CA 1.563 57.519 56.400 -0.740 0.000 0.804 311 E CB 0.404 29.973 29.700 -0.219 0.000 0.741 311 E HN 0.648 nan 8.360 nan 0.000 0.458 312 E N -0.671 119.376 120.200 -0.256 0.000 2.435 312 E HA -0.145 4.205 4.350 0.000 0.000 0.195 312 E C 0.990 177.662 176.600 0.120 0.000 1.029 312 E CA 0.392 56.729 56.400 -0.105 0.000 0.865 312 E CB -0.209 29.384 29.700 -0.179 0.000 0.833 312 E HN 0.459 nan 8.360 nan 0.000 0.510 313 W N 1.341 122.581 121.300 -0.099 0.000 3.127 313 W HA 0.228 4.888 4.660 0.000 0.000 0.344 313 W C 0.044 176.510 176.519 -0.089 0.000 1.151 313 W CA -0.716 56.599 57.345 -0.051 0.000 1.765 313 W CB -0.129 29.325 29.460 -0.009 0.000 1.085 313 W HN 0.026 nan 8.180 nan 0.000 0.596 314 D N 1.011 121.439 120.400 0.046 0.000 2.751 314 D HA -0.196 4.444 4.640 0.000 0.000 0.233 314 D C -0.574 175.814 176.300 0.147 0.000 1.149 314 D CA 1.195 55.246 54.000 0.084 0.000 0.682 314 D CB -1.188 39.652 40.800 0.067 0.000 1.068 314 D HN 0.186 nan 8.370 nan 0.000 0.429 315 L N -3.698 117.592 121.223 0.113 0.000 2.327 315 L HA 0.864 5.204 4.340 0.000 0.000 0.258 315 L C -0.676 176.317 176.870 0.205 0.000 1.024 315 L CA -1.099 53.809 54.840 0.113 0.000 0.825 315 L CB 2.051 43.979 42.059 -0.218 0.000 1.386 315 L HN -0.238 nan 8.230 nan 0.000 0.417 316 V N 2.499 122.508 119.914 0.159 0.000 2.407 316 V HA 0.467 4.587 4.120 0.000 0.000 0.291 316 V C 0.156 176.282 176.094 0.054 0.000 1.018 316 V CA -0.442 61.945 62.300 0.144 0.000 0.842 316 V CB 1.356 33.203 31.823 0.041 0.000 0.996 316 V HN 0.687 nan 8.190 nan 0.000 0.426 317 L N 3.902 125.195 121.223 0.116 0.000 2.436 317 L HA 0.765 5.106 4.340 0.000 0.000 0.265 317 L C 0.426 177.378 176.870 0.137 0.000 1.168 317 L CA -0.022 54.903 54.840 0.141 0.000 0.815 317 L CB 1.033 43.210 42.059 0.197 0.000 1.109 317 L HN 0.770 nan 8.230 nan 0.000 0.462 318 A N 2.031 124.943 122.820 0.154 0.000 2.480 318 A HA 0.774 5.094 4.320 0.000 0.000 0.289 318 A C -0.955 176.766 177.584 0.230 0.000 1.044 318 A CA -0.290 51.879 52.037 0.219 0.000 0.761 318 A CB 1.418 20.546 19.000 0.213 0.000 1.289 318 A HN 0.756 nan 8.150 nan 0.000 0.401 319 A N 1.101 124.056 122.820 0.225 0.000 2.380 319 A HA 0.947 5.267 4.320 0.000 0.000 0.315 319 A C -0.069 177.523 177.584 0.014 0.000 1.101 319 A CA -0.151 51.957 52.037 0.119 0.000 0.771 319 A CB 1.619 20.666 19.000 0.079 0.000 1.287 319 A HN 1.873 nan 8.150 nan 0.000 0.436 320 S N 0.268 115.861 115.700 -0.178 0.000 2.513 320 S HA 0.548 5.018 4.470 0.000 0.000 0.299 320 S C 1.218 175.760 174.600 -0.096 0.000 1.087 320 S CA 0.160 58.095 58.200 -0.442 0.000 1.012 320 S CB 1.384 64.072 63.200 -0.854 0.000 1.044 320 S HN 1.978 nan 8.310 nan 0.000 0.485 321 A N 3.999 126.807 122.820 -0.020 0.000 1.923 321 A HA -0.155 4.165 4.320 0.000 0.000 0.222 321 A C 1.871 179.456 177.584 0.002 0.000 1.258 321 A CA 2.568 54.635 52.037 0.050 0.000 0.670 321 A CB -1.337 17.686 19.000 0.038 0.000 0.834 321 A HN 1.538 nan 8.150 nan 0.000 0.470 322 A N -2.009 120.796 122.820 -0.025 0.000 2.460 322 A HA 0.568 4.888 4.320 0.000 0.000 0.258 322 A C 0.751 178.326 177.584 -0.015 0.000 1.300 322 A CA 0.831 52.857 52.037 -0.018 0.000 0.913 322 A CB -0.199 18.804 19.000 0.006 0.000 1.031 322 A HN 0.566 nan 8.150 nan 0.000 0.512 323 S N -1.383 114.305 115.700 -0.019 0.000 2.599 323 S HA 0.473 4.943 4.470 0.000 0.000 0.287 323 S C 0.775 175.389 174.600 0.024 0.000 1.105 323 S CA 0.396 58.605 58.200 0.015 0.000 0.899 323 S CB 1.628 64.845 63.200 0.028 0.000 1.100 323 S HN 0.561 nan 8.310 nan 0.000 0.482 324 T N 0.133 114.717 114.554 0.050 0.000 3.145 324 T HA 0.300 4.650 4.350 0.000 0.000 0.255 324 T C 0.077 174.788 174.700 0.017 0.000 1.039 324 T CA -0.185 61.936 62.100 0.034 0.000 0.928 324 T CB -0.532 68.365 68.868 0.048 0.000 1.029 324 T HN 0.716 nan 8.240 nan 0.000 0.554 325 E N 0.486 120.702 120.200 0.027 0.000 2.222 325 E HA 0.583 4.933 4.350 0.000 0.000 0.267 325 E C -1.343 175.252 176.600 -0.008 0.000 0.884 325 E CA -1.166 55.237 56.400 0.005 0.000 0.764 325 E CB 2.209 31.947 29.700 0.064 0.000 1.169 325 E HN -0.015 nan 8.360 nan 0.000 0.413 326 V N 2.952 122.811 119.914 -0.091 0.000 2.455 326 V HA 0.164 4.284 4.120 0.000 0.000 0.273 326 V C -0.106 176.039 176.094 0.085 0.000 1.045 326 V CA -0.122 62.142 62.300 -0.060 0.000 0.976 326 V CB 1.021 32.670 31.823 -0.291 0.000 0.993 326 V HN 0.725 nan 8.190 nan 0.000 0.475 327 S N 5.636 121.423 115.700 0.145 0.000 2.690 327 S HA 0.708 5.178 4.470 0.000 0.000 0.291 327 S C -0.350 174.345 174.600 0.158 0.000 1.138 327 S CA -0.532 57.774 58.200 0.178 0.000 1.013 327 S CB 1.477 64.780 63.200 0.171 0.000 1.053 327 S HN 0.534 nan 8.310 nan 0.000 0.539 328 I N 2.285 122.917 120.570 0.104 0.000 2.468 328 I HA 0.310 4.480 4.170 0.000 0.000 0.284 328 I C -1.307 174.676 176.117 -0.223 0.000 1.038 328 I CA -0.338 60.921 61.300 -0.068 0.000 1.083 328 I CB 1.258 39.160 38.000 -0.163 0.000 1.223 328 I HN 0.294 nan 8.210 nan 0.000 0.443 329 L N 6.141 127.216 121.223 -0.246 0.000 2.272 329 L HA 0.723 5.063 4.340 0.000 0.000 0.289 329 L C 0.230 176.971 176.870 -0.215 0.000 1.032 329 L CA -0.425 54.242 54.840 -0.288 0.000 0.810 329 L CB 1.521 43.349 42.059 -0.384 0.000 1.205 329 L HN 0.602 nan 8.230 nan 0.000 0.422 330 A N 3.430 126.035 122.820 -0.360 0.000 2.340 330 A HA 0.715 5.035 4.320 0.000 0.000 0.331 330 A C -0.411 177.086 177.584 -0.144 0.000 1.140 330 A CA -0.724 51.100 52.037 -0.355 0.000 0.801 330 A CB 1.280 19.712 19.000 -0.946 0.000 1.234 330 A HN 0.720 nan 8.150 nan 0.000 0.469 331 R N 1.242 121.469 120.500 -0.456 0.000 2.491 331 R HA 0.241 4.581 4.340 0.000 0.000 0.283 331 R C 0.171 176.273 176.300 -0.329 0.000 1.072 331 R CA 0.371 55.973 56.100 -0.830 0.000 1.048 331 R CB 0.208 29.989 30.300 -0.864 0.000 0.983 331 R HN 0.829 nan 8.270 nan 0.000 0.450 332 Q N 1.146 120.783 119.800 -0.271 0.000 2.382 332 Q HA 0.069 4.409 4.340 0.000 0.000 0.229 332 Q C 1.095 177.052 176.000 -0.072 0.000 1.006 332 Q CA 0.359 56.113 55.803 -0.082 0.000 0.916 332 Q CB 1.032 29.750 28.738 -0.034 0.000 1.235 332 Q HN 0.914 nan 8.270 nan 0.000 0.512 333 S N -0.070 115.622 115.700 -0.014 0.000 2.440 333 S HA -0.225 4.246 4.470 0.000 0.000 0.238 333 S C 1.345 175.932 174.600 -0.022 0.000 1.010 333 S CA 1.559 59.752 58.200 -0.011 0.000 0.972 333 S CB -0.160 63.045 63.200 0.007 0.000 0.774 333 S HN 0.843 nan 8.310 nan 0.000 0.501 334 D N 1.151 121.537 120.400 -0.024 0.000 2.315 334 D HA -0.249 4.391 4.640 0.000 0.000 0.211 334 D C 0.714 176.985 176.300 -0.048 0.000 0.977 334 D CA 1.501 55.485 54.000 -0.026 0.000 0.894 334 D CB -0.201 40.592 40.800 -0.011 0.000 0.910 334 D HN 0.402 nan 8.370 nan 0.000 0.490 335 Q N -1.492 118.256 119.800 -0.087 0.000 2.261 335 Q HA -0.238 4.102 4.340 0.000 0.000 0.155 335 Q C 1.762 177.692 176.000 -0.116 0.000 0.598 335 Q CA 1.758 57.503 55.803 -0.097 0.000 1.376 335 Q CB -1.730 26.981 28.738 -0.045 0.000 1.356 335 Q HN 0.516 nan 8.270 nan 0.000 0.947 336 I N -0.234 120.276 120.570 -0.100 0.000 2.962 336 I HA -0.013 4.158 4.170 0.000 0.000 0.246 336 I C 0.980 177.009 176.117 -0.146 0.000 1.091 336 I CA 0.127 61.385 61.300 -0.070 0.000 1.469 336 I CB -0.089 37.914 38.000 0.004 0.000 1.324 336 I HN 0.078 nan 8.210 nan 0.000 0.461 337 N N -0.297 118.344 118.700 -0.098 0.000 2.288 337 N HA 0.100 4.840 4.740 0.000 0.000 0.237 337 N C -1.263 174.102 175.510 -0.241 0.000 1.311 337 N CA 0.061 53.110 53.050 -0.003 0.000 0.909 337 N CB 0.374 38.916 38.487 0.093 0.000 1.167 337 N HN 0.064 nan 8.380 nan 0.000 0.476 338 W N -0.705 120.684 121.300 0.149 0.000 2.967 338 W HA 0.429 5.089 4.660 0.000 0.000 0.342 338 W C -0.669 175.929 176.519 0.131 0.000 1.162 338 W CA -0.498 56.860 57.345 0.021 0.000 1.085 338 W CB 1.098 30.422 29.460 -0.227 0.000 1.460 338 W HN 0.413 nan 8.180 nan 0.000 0.584 339 E N -0.377 119.955 120.200 0.221 0.000 2.375 339 E HA 0.519 4.869 4.350 0.000 0.000 0.280 339 E C -1.428 175.239 176.600 0.110 0.000 0.972 339 E CA -0.986 55.593 56.400 0.298 0.000 0.782 339 E CB 1.621 31.510 29.700 0.316 0.000 1.229 339 E HN 0.075 nan 8.360 nan 0.000 0.439 340 S N 1.549 117.407 115.700 0.264 0.000 2.545 340 S HA 0.254 4.724 4.470 0.000 0.000 0.275 340 S C -0.897 173.918 174.600 0.358 0.000 1.299 340 S CA -0.644 57.681 58.200 0.208 0.000 1.048 340 S CB 0.129 63.498 63.200 0.280 0.000 0.938 340 S HN 0.320 nan 8.310 nan 0.000 0.496 341 W N 2.945 124.278 121.300 0.056 0.000 2.375 341 W HA 0.539 5.199 4.660 0.000 0.000 0.336 341 W C -0.572 175.984 176.519 0.062 0.000 1.160 341 W CA -1.263 56.102 57.345 0.035 0.000 1.266 341 W CB 0.195 29.635 29.460 -0.034 0.000 1.195 341 W HN 0.377 nan 8.180 nan 0.000 0.599 342 L N 4.616 125.980 121.223 0.235 0.000 2.342 342 L HA 0.452 4.792 4.340 0.000 0.000 0.276 342 L C -0.350 176.583 176.870 0.104 0.000 0.997 342 L CA -0.667 54.266 54.840 0.155 0.000 0.838 342 L CB 0.692 42.816 42.059 0.108 0.000 1.224 342 L HN 0.089 nan 8.230 nan 0.000 0.416 343 L N 1.874 123.182 121.223 0.140 0.000 2.352 343 L HA 0.453 4.793 4.340 0.000 0.000 0.269 343 L C 0.707 177.629 176.870 0.087 0.000 1.034 343 L CA -0.756 54.157 54.840 0.121 0.000 0.806 343 L CB 1.559 43.745 42.059 0.212 0.000 1.244 343 L HN 0.574 nan 8.230 nan 0.000 0.447 344 E N 0.896 121.130 120.200 0.057 0.000 2.436 344 E HA -0.100 4.250 4.350 0.000 0.000 0.262 344 E C 0.007 176.644 176.600 0.062 0.000 1.063 344 E CA 0.029 56.456 56.400 0.043 0.000 0.944 344 E CB 0.979 30.692 29.700 0.022 0.000 0.950 344 E HN 0.538 nan 8.360 nan 0.000 0.444 345 D N 1.209 121.639 120.400 0.050 0.000 2.204 345 D HA -0.207 4.433 4.640 0.000 0.000 0.189 345 D C 1.185 177.525 176.300 0.066 0.000 1.006 345 D CA 2.333 56.365 54.000 0.053 0.000 0.855 345 D CB -0.159 40.664 40.800 0.039 0.000 0.946 345 D HN 0.411 nan 8.370 nan 0.000 0.448 346 S N -1.380 114.358 115.700 0.063 0.000 2.582 346 S HA 0.353 4.823 4.470 0.000 0.000 0.249 346 S C 0.235 174.892 174.600 0.096 0.000 1.072 346 S CA -0.474 57.771 58.200 0.075 0.000 1.115 346 S CB 0.263 63.498 63.200 0.058 0.000 0.790 346 S HN -0.028 nan 8.310 nan 0.000 0.459 347 S N 0.600 116.368 115.700 0.113 0.000 3.093 347 S HA 0.339 4.810 4.470 0.000 0.000 0.251 347 S C -0.017 174.721 174.600 0.230 0.000 0.905 347 S CA -0.779 57.503 58.200 0.137 0.000 1.124 347 S CB 0.466 63.709 63.200 0.072 0.000 1.124 347 S HN 0.496 nan 8.310 nan 0.000 0.574 348 R N 1.223 121.842 120.500 0.198 0.000 2.758 348 R HA 0.805 5.145 4.340 0.000 0.000 0.265 348 R C -0.555 175.651 176.300 -0.157 0.000 1.016 348 R CA -0.719 55.492 56.100 0.184 0.000 1.040 348 R CB 1.094 31.454 30.300 0.100 0.000 1.152 348 R HN 0.204 nan 8.270 nan 0.000 0.503 349 A N 1.950 124.430 122.820 -0.567 0.000 2.316 349 A HA 0.345 4.665 4.320 0.000 0.000 0.324 349 A C -0.851 176.345 177.584 -0.647 0.000 1.375 349 A CA -0.531 50.683 52.037 -1.372 0.000 0.882 349 A CB 0.256 18.009 19.000 -2.079 0.000 1.152 349 A HN 0.727 nan 8.150 nan 0.000 0.512 350 E N 1.769 121.765 120.200 -0.340 0.000 2.293 350 E HA 0.501 4.851 4.350 0.000 0.000 0.270 350 E C -1.278 175.359 176.600 0.062 0.000 0.879 350 E CA -0.805 55.546 56.400 -0.081 0.000 0.756 350 E CB 2.192 31.887 29.700 -0.008 0.000 1.208 350 E HN 0.592 nan 8.360 nan 0.000 0.428 351 L N 3.924 125.175 121.223 0.046 0.000 2.380 351 L HA 0.284 4.624 4.340 0.000 0.000 0.273 351 L C -1.859 175.047 176.870 0.059 0.000 1.138 351 L CA -1.486 53.394 54.840 0.067 0.000 0.832 351 L CB -0.039 42.041 42.059 0.033 0.000 1.124 351 L HN 0.326 nan 8.230 nan 0.000 0.454 352 P HA 0.049 nan 4.420 nan 0.000 0.273 352 P C -0.677 176.641 177.300 0.031 0.000 1.250 352 P CA -0.390 62.733 63.100 0.040 0.000 0.793 352 P CB 0.583 32.296 31.700 0.022 0.000 1.011 353 V N 0.909 120.839 119.914 0.028 0.000 2.530 353 V HA 0.115 4.235 4.120 0.000 0.000 0.282 353 V C 1.370 177.474 176.094 0.018 0.000 1.048 353 V CA -0.193 62.122 62.300 0.024 0.000 0.997 353 V CB 0.158 31.996 31.823 0.025 0.000 0.987 353 V HN 0.795 nan 8.190 nan 0.000 0.477 354 T N 0.939 115.503 114.554 0.017 0.000 2.855 354 T HA -0.042 4.308 4.350 0.000 0.000 0.322 354 T C 1.087 175.794 174.700 0.011 0.000 1.088 354 T CA 0.276 62.384 62.100 0.013 0.000 1.104 354 T CB 0.448 69.325 68.868 0.014 0.000 0.996 354 T HN 0.878 nan 8.240 nan 0.000 0.549 355 D N 0.691 121.096 120.400 0.009 0.000 2.348 355 D HA -0.111 4.529 4.640 0.000 0.000 0.216 355 D C 1.147 177.452 176.300 0.009 0.000 0.970 355 D CA 0.697 54.702 54.000 0.007 0.000 0.889 355 D CB -0.049 40.754 40.800 0.004 0.000 0.912 355 D HN 0.683 nan 8.370 nan 0.000 0.524 356 K N 0.057 120.463 120.400 0.010 0.000 2.444 356 K HA 0.091 4.411 4.320 0.000 0.000 0.193 356 K C 0.153 176.760 176.600 0.012 0.000 1.024 356 K CA 0.216 56.510 56.287 0.011 0.000 1.077 356 K CB 0.357 32.864 32.500 0.011 0.000 0.833 356 K HN -0.012 nan 8.250 nan 0.000 0.517 357 S N 0.773 116.481 115.700 0.013 0.000 3.149 357 S HA -0.078 4.392 4.470 0.000 0.000 0.276 357 S C -0.306 174.305 174.600 0.019 0.000 1.312 357 S CA 0.738 58.947 58.200 0.016 0.000 0.994 357 S CB -0.916 62.293 63.200 0.015 0.000 1.217 357 S HN 0.417 nan 8.310 nan 0.000 0.681 358 D N 1.598 122.008 120.400 0.018 0.000 2.385 358 D HA 0.453 5.093 4.640 0.000 0.000 0.254 358 D C -0.298 176.015 176.300 0.022 0.000 1.053 358 D CA -0.528 53.484 54.000 0.019 0.000 0.992 358 D CB 0.492 41.302 40.800 0.016 0.000 1.145 358 D HN -0.005 nan 8.370 nan 0.000 0.523 359 D N 0.207 120.622 120.400 0.024 0.000 2.312 359 D HA 0.123 4.763 4.640 0.000 0.000 0.252 359 D C 0.246 176.560 176.300 0.022 0.000 1.150 359 D CA -0.045 53.972 54.000 0.027 0.000 0.870 359 D CB 0.671 41.490 40.800 0.032 0.000 1.153 359 D HN 0.165 nan 8.370 nan 0.000 0.457 360 S N 2.150 117.863 115.700 0.022 0.000 2.564 360 S HA 0.476 4.946 4.470 0.000 0.000 0.278 360 S C 0.091 174.702 174.600 0.019 0.000 1.333 360 S CA -0.596 57.616 58.200 0.019 0.000 1.048 360 S CB 0.833 64.044 63.200 0.018 0.000 0.900 360 S HN 0.376 nan 8.310 nan 0.000 0.505 361 L N 1.689 122.922 121.223 0.017 0.000 2.303 361 L HA 0.609 4.949 4.340 0.000 0.000 0.256 361 L C -2.620 174.259 176.870 0.015 0.000 1.034 361 L CA -3.046 51.805 54.840 0.017 0.000 0.832 361 L CB 2.524 44.594 42.059 0.019 0.000 1.403 361 L HN 0.438 nan 8.230 nan 0.000 0.419 362 P HA 0.215 nan 4.420 nan 0.000 0.276 362 P C -0.164 177.160 177.300 0.041 0.000 1.230 362 P CA -0.256 62.834 63.100 -0.017 0.000 0.776 362 P CB 0.802 32.474 31.700 -0.046 0.000 0.888 363 M N 0.923 120.506 119.600 -0.029 0.000 2.730 363 M HA 0.285 4.765 4.480 0.000 0.000 0.258 363 M C 1.004 177.288 176.300 -0.026 0.000 1.279 363 M CA 0.788 56.107 55.300 0.032 0.000 1.183 363 M CB 0.104 32.711 32.600 0.011 0.000 1.291 363 M HN 0.465 nan 8.290 nan 0.000 0.518 364 G N 0.214 108.864 108.800 -0.251 0.000 2.695 364 G HA2 0.616 4.576 3.960 0.000 0.000 0.290 364 G HA3 0.616 4.576 3.960 0.000 0.000 0.290 364 G C -1.726 172.823 174.900 -0.585 0.000 1.410 364 G CA -0.451 44.418 45.100 -0.385 0.000 0.844 364 G HN -0.028 nan 8.290 nan 0.000 0.478 365 V N -0.103 119.498 119.914 -0.522 0.000 2.777 365 V HA 0.769 4.889 4.120 0.000 0.000 0.306 365 V C -0.204 175.819 176.094 -0.119 0.000 1.112 365 V CA -0.685 61.416 62.300 -0.332 0.000 0.917 365 V CB 1.187 32.779 31.823 -0.385 0.000 1.018 365 V HN 1.470 nan 8.190 nan 0.000 0.426 366 V N 2.062 121.938 119.914 -0.062 0.000 3.147 366 V HA 0.909 5.030 4.120 0.000 0.000 0.306 366 V C -1.268 174.811 176.094 -0.025 0.000 1.209 366 V CA -0.795 61.500 62.300 -0.009 0.000 1.023 366 V CB 2.196 34.027 31.823 0.013 0.000 1.059 366 V HN 0.556 nan 8.190 nan 0.000 0.435 367 V N 1.932 121.818 119.914 -0.047 0.000 2.555 367 V HA 0.562 4.683 4.120 0.000 0.000 0.302 367 V C -0.790 175.130 176.094 -0.290 0.000 1.038 367 V CA -0.089 62.096 62.300 -0.190 0.000 0.887 367 V CB 1.704 33.359 31.823 -0.279 0.000 0.991 367 V HN 1.169 nan 8.190 nan 0.000 0.434 368 D N 2.057 122.270 120.400 -0.312 0.000 2.217 368 D HA 0.416 5.057 4.640 0.000 0.000 0.243 368 D C -0.306 175.763 176.300 -0.385 0.000 1.054 368 D CA -0.148 53.727 54.000 -0.209 0.000 0.838 368 D CB 1.278 42.032 40.800 -0.077 0.000 1.162 368 D HN 0.488 nan 8.370 nan 0.000 0.472 369 Y N 0.881 121.193 120.300 0.020 0.000 2.467 369 Y HA 0.084 4.634 4.550 0.000 0.000 0.250 369 Y C 2.343 178.251 175.900 0.013 0.000 1.155 369 Y CA 0.216 58.318 58.100 0.004 0.000 1.249 369 Y CB 0.421 38.857 38.460 -0.040 0.000 1.146 369 Y HN 0.522 nan 8.280 nan 0.000 0.524 370 T N -2.300 112.328 114.554 0.124 0.000 3.055 370 T HA -0.091 4.259 4.350 0.000 0.000 0.265 370 T C 0.746 175.490 174.700 0.074 0.000 1.111 370 T CA 0.181 62.336 62.100 0.090 0.000 1.118 370 T CB -0.749 68.163 68.868 0.074 0.000 0.909 370 T HN 0.241 nan 8.240 nan 0.000 0.501 371 N N 1.609 120.354 118.700 0.075 0.000 2.357 371 N HA -0.057 4.684 4.740 0.000 0.000 0.257 371 N C 0.940 176.488 175.510 0.064 0.000 1.250 371 N CA 0.218 53.313 53.050 0.075 0.000 0.862 371 N CB 0.494 39.045 38.487 0.106 0.000 1.066 371 N HN 0.213 nan 8.380 nan 0.000 0.468 372 Q N 1.944 121.773 119.800 0.050 0.000 2.280 372 Q HA 0.152 4.492 4.340 0.000 0.000 0.228 372 Q C -0.192 175.820 176.000 0.019 0.000 0.857 372 Q CA 0.007 55.831 55.803 0.033 0.000 0.939 372 Q CB 0.376 29.131 28.738 0.028 0.000 1.114 372 Q HN 0.508 nan 8.270 nan 0.000 0.514 373 V N 3.885 123.816 119.914 0.028 0.000 2.521 373 V HA 0.013 4.133 4.120 0.000 0.000 0.286 373 V C 0.522 176.594 176.094 -0.037 0.000 1.034 373 V CA -0.231 62.077 62.300 0.014 0.000 1.045 373 V CB -0.016 31.836 31.823 0.049 0.000 0.974 373 V HN 0.226 nan 8.190 nan 0.000 0.480 374 E N 4.644 124.813 120.200 -0.050 0.000 2.200 374 E HA 0.535 4.885 4.350 0.000 0.000 0.283 374 E C -0.753 175.770 176.600 -0.128 0.000 1.015 374 E CA -0.850 55.492 56.400 -0.096 0.000 0.819 374 E CB 1.167 30.831 29.700 -0.060 0.000 1.081 374 E HN 0.565 nan 8.360 nan 0.000 0.397 375 I N 3.222 123.650 120.570 -0.235 0.000 2.741 375 I HA -0.089 4.081 4.170 0.000 0.000 0.288 375 I C 1.022 177.076 176.117 -0.104 0.000 1.192 375 I CA 0.567 61.717 61.300 -0.250 0.000 1.426 375 I CB 0.501 38.261 38.000 -0.400 0.000 1.367 375 I HN 0.638 nan 8.210 nan 0.000 0.563 376 T N 4.549 119.075 114.554 -0.045 0.000 3.540 376 T HA 0.242 4.592 4.350 0.000 0.000 0.269 376 T C 1.550 176.246 174.700 -0.006 0.000 1.481 376 T CA -0.567 61.522 62.100 -0.019 0.000 1.224 376 T CB -0.211 68.655 68.868 -0.002 0.000 1.192 376 T HN 0.347 nan 8.240 nan 0.000 0.756 377 I N 1.971 122.531 120.570 -0.017 0.000 2.143 377 I HA -0.179 3.991 4.170 0.000 0.000 0.245 377 I C 1.491 177.608 176.117 0.000 0.000 1.068 377 I CA 1.315 62.611 61.300 -0.006 0.000 1.326 377 I CB -1.380 36.608 38.000 -0.020 0.000 1.028 377 I HN 0.728 nan 8.210 nan 0.000 0.412 378 S N -1.537 114.160 115.700 -0.005 0.000 2.776 378 S HA 0.339 4.810 4.470 0.000 0.000 0.292 378 S C 0.540 175.137 174.600 -0.004 0.000 1.187 378 S CA -0.777 57.421 58.200 -0.003 0.000 0.834 378 S CB 1.719 64.916 63.200 -0.005 0.000 1.199 378 S HN 0.099 nan 8.310 nan 0.000 0.514 379 D N 1.276 121.674 120.400 -0.004 0.000 2.116 379 D HA -0.154 4.486 4.640 0.000 0.000 0.193 379 D C 1.338 177.634 176.300 -0.006 0.000 0.998 379 D CA 1.890 55.887 54.000 -0.004 0.000 0.836 379 D CB -0.077 40.721 40.800 -0.004 0.000 0.951 379 D HN 0.744 nan 8.370 nan 0.000 0.449 380 E N 0.018 120.213 120.200 -0.008 0.000 2.389 380 E HA 0.092 4.442 4.350 0.000 0.000 0.199 380 E C 0.284 176.877 176.600 -0.012 0.000 0.978 380 E CA 0.229 56.623 56.400 -0.009 0.000 0.912 380 E CB 0.575 30.270 29.700 -0.008 0.000 0.907 380 E HN 0.160 nan 8.360 nan 0.000 0.494 381 K N 1.565 121.957 120.400 -0.014 0.000 2.358 381 K HA 0.398 4.718 4.320 0.000 0.000 0.260 381 K C -0.943 175.643 176.600 -0.023 0.000 0.956 381 K CA -0.247 56.029 56.287 -0.018 0.000 0.834 381 K CB 2.210 34.699 32.500 -0.019 0.000 1.102 381 K HN -0.199 nan 8.250 nan 0.000 0.431 382 T N 3.558 118.095 114.554 -0.027 0.000 2.824 382 T HA 0.444 4.794 4.350 0.000 0.000 0.282 382 T C -0.416 174.257 174.700 -0.045 0.000 0.993 382 T CA -0.700 61.378 62.100 -0.037 0.000 0.967 382 T CB 0.771 69.620 68.868 -0.032 0.000 0.960 382 T HN 0.285 nan 8.240 nan 0.000 0.441 383 L N 4.662 125.846 121.223 -0.065 0.000 2.334 383 L HA 0.564 4.904 4.340 0.000 0.000 0.272 383 L C -2.058 174.763 176.870 -0.082 0.000 1.020 383 L CA -2.709 52.090 54.840 -0.069 0.000 0.812 383 L CB 1.373 43.384 42.059 -0.081 0.000 1.264 383 L HN 0.339 nan 8.230 nan 0.000 0.439 384 P HA 0.126 nan 4.420 nan 0.000 0.269 384 P C -2.593 174.667 177.300 -0.067 0.000 1.215 384 P CA -1.193 61.882 63.100 -0.042 0.000 0.780 384 P CB -0.488 31.208 31.700 -0.007 0.000 0.898 385 P HA 0.115 nan 4.420 nan 0.000 0.265 385 P C -0.475 176.823 177.300 -0.004 0.000 1.193 385 P CA 0.571 63.628 63.100 -0.072 0.000 0.765 385 P CB 0.164 31.856 31.700 -0.013 0.000 0.823 386 A N 5.183 127.995 122.820 -0.014 0.000 2.330 386 A HA 0.721 5.041 4.320 0.000 0.000 0.329 386 A C -2.529 175.185 177.584 0.217 0.000 1.135 386 A CA -2.143 49.982 52.037 0.147 0.000 0.817 386 A CB 0.066 19.154 19.000 0.148 0.000 1.269 386 A HN 0.325 nan 8.150 nan 0.000 0.469 387 P HA 0.188 nan 4.420 nan 0.000 0.266 387 P C -0.827 176.573 177.300 0.167 0.000 1.193 387 P CA 0.176 63.344 63.100 0.113 0.000 0.770 387 P CB 0.445 32.184 31.700 0.066 0.000 0.836 388 V N 4.340 124.279 119.914 0.042 0.000 2.376 388 V HA 0.161 4.281 4.120 0.000 0.000 0.287 388 V C 0.068 176.181 176.094 0.032 0.000 1.015 388 V CA -0.820 61.533 62.300 0.088 0.000 0.834 388 V CB 1.275 33.125 31.823 0.045 0.000 1.001 388 V HN 0.387 nan 8.190 nan 0.000 0.428 389 L N 6.940 128.249 121.223 0.143 0.000 2.416 389 L HA 0.507 4.847 4.340 0.000 0.000 0.272 389 L C -0.181 176.742 176.870 0.088 0.000 1.161 389 L CA 0.880 55.793 54.840 0.123 0.000 0.845 389 L CB 0.526 42.702 42.059 0.196 0.000 1.119 389 L HN 0.635 nan 8.230 nan 0.000 0.464 390 M N 6.111 125.723 119.600 0.019 0.000 2.518 390 M HA 0.539 5.020 4.480 0.000 0.000 0.300 390 M C -1.387 174.890 176.300 -0.039 0.000 1.175 390 M CA -0.525 54.766 55.300 -0.016 0.000 0.890 390 M CB 2.204 34.767 32.600 -0.062 0.000 1.710 390 M HN 0.379 nan 8.290 nan 0.000 0.453 391 L N 2.682 123.880 121.223 -0.042 0.000 2.410 391 L HA 0.589 4.929 4.340 0.000 0.000 0.270 391 L C -1.326 175.500 176.870 -0.073 0.000 0.983 391 L CA -0.942 53.853 54.840 -0.074 0.000 0.822 391 L CB 2.097 44.143 42.059 -0.021 0.000 1.285 391 L HN 0.491 nan 8.230 nan 0.000 0.409 392 L N 2.872 124.041 121.223 -0.090 0.000 2.292 392 L HA 0.496 4.836 4.340 0.000 0.000 0.284 392 L C 0.378 177.229 176.870 -0.033 0.000 1.065 392 L CA 0.348 55.168 54.840 -0.035 0.000 0.806 392 L CB 1.572 43.630 42.059 -0.002 0.000 1.175 392 L HN 0.761 nan 8.230 nan 0.000 0.431 393 S N 1.011 116.712 115.700 0.001 0.000 2.608 393 S HA 0.369 4.839 4.470 0.000 0.000 0.291 393 S C 0.938 175.550 174.600 0.021 0.000 1.146 393 S CA 0.071 58.275 58.200 0.006 0.000 1.043 393 S CB 1.219 64.425 63.200 0.009 0.000 1.037 393 S HN 0.763 nan 8.310 nan 0.000 0.520 394 T N -2.289 112.276 114.554 0.018 0.000 3.163 394 T HA 0.047 4.397 4.350 0.000 0.000 0.260 394 T C 0.535 175.247 174.700 0.021 0.000 1.156 394 T CA 1.003 63.113 62.100 0.017 0.000 1.072 394 T CB -0.566 68.311 68.868 0.014 0.000 0.937 394 T HN 0.660 nan 8.240 nan 0.000 0.528 395 D N 0.780 121.197 120.400 0.029 0.000 2.349 395 D HA 0.281 4.921 4.640 0.000 0.000 0.214 395 D C 1.429 177.767 176.300 0.063 0.000 1.063 395 D CA 0.751 54.772 54.000 0.035 0.000 0.847 395 D CB -0.297 40.518 40.800 0.024 0.000 0.933 395 D HN 0.512 nan 8.370 nan 0.000 0.513 396 G N 0.357 109.212 108.800 0.092 0.000 2.204 396 G HA2 -0.171 3.789 3.960 0.000 0.000 0.244 396 G HA3 -0.171 3.789 3.960 0.000 0.000 0.244 396 G C -0.181 174.789 174.900 0.118 0.000 1.062 396 G CA 0.269 45.485 45.100 0.194 0.000 0.798 396 G HN 0.289 nan 8.290 nan 0.000 0.496 397 V N -0.463 119.482 119.914 0.052 0.000 2.789 397 V HA 0.827 4.947 4.120 0.000 0.000 0.311 397 V C 0.058 176.127 176.094 -0.042 0.000 1.073 397 V CA -1.086 61.206 62.300 -0.014 0.000 0.921 397 V CB 2.087 33.895 31.823 -0.024 0.000 1.009 397 V HN 0.618 nan 8.190 nan 0.000 0.426 398 L N 3.511 124.674 121.223 -0.100 0.000 2.334 398 L HA 0.800 5.140 4.340 0.000 0.000 0.276 398 L C -0.753 176.013 176.870 -0.173 0.000 1.014 398 L CA 0.276 55.040 54.840 -0.127 0.000 0.815 398 L CB 1.621 43.573 42.059 -0.178 0.000 1.268 398 L HN 0.841 nan 8.230 nan 0.000 0.428 399 C N 5.157 124.356 119.300 -0.168 0.000 2.814 399 C HA 0.450 4.910 4.460 0.000 0.000 0.269 399 C C -2.598 172.178 174.990 -0.356 0.000 1.090 399 C CA -1.212 57.642 59.018 -0.272 0.000 1.492 399 C CB 0.471 28.167 27.740 -0.074 0.000 1.825 399 C HN 0.573 nan 8.230 nan 0.000 0.442 400 P HA 0.497 nan 4.420 nan 0.000 0.287 400 P C -0.978 175.958 177.300 -0.607 0.000 1.281 400 P CA -0.047 62.827 63.100 -0.376 0.000 0.781 400 P CB 0.406 31.904 31.700 -0.337 0.000 0.903 401 F N 2.100 121.946 119.950 -0.172 0.000 2.493 401 F HA 0.381 4.908 4.527 0.000 0.000 0.329 401 F C 0.369 176.143 175.800 -0.043 0.000 1.126 401 F CA -0.877 57.049 58.000 -0.122 0.000 0.937 401 F CB 0.818 39.826 39.000 0.013 0.000 1.146 401 F HN 0.223 nan 8.300 nan 0.000 0.442 402 Y N 2.206 122.647 120.300 0.234 0.000 2.578 402 Y HA 0.167 4.717 4.550 0.000 0.000 0.339 402 Y C 0.576 176.613 175.900 0.228 0.000 1.231 402 Y CA -0.309 57.897 58.100 0.178 0.000 1.461 402 Y CB 0.282 38.796 38.460 0.089 0.000 1.323 402 Y HN 0.460 nan 8.280 nan 0.000 0.590 403 M N 4.534 124.358 119.600 0.374 0.000 2.385 403 M HA 0.320 4.800 4.480 0.000 0.000 0.346 403 M C -0.991 175.289 176.300 -0.034 0.000 1.180 403 M CA 0.074 55.467 55.300 0.156 0.000 1.154 403 M CB 0.052 32.978 32.600 0.543 0.000 1.251 403 M HN 0.415 nan 8.290 nan 0.000 0.430 404 I N 2.659 123.053 120.570 -0.293 0.000 2.533 404 I HA 0.051 4.221 4.170 0.000 0.000 0.284 404 I C 0.279 176.082 176.117 -0.523 0.000 1.109 404 I CA 0.085 61.213 61.300 -0.287 0.000 1.412 404 I CB 0.247 38.107 38.000 -0.233 0.000 1.396 404 I HN 0.568 nan 8.210 nan 0.000 0.543 405 N N 5.585 124.095 118.700 -0.317 0.000 2.258 405 N HA 0.318 5.058 4.740 0.000 0.000 0.299 405 N C -0.461 174.918 175.510 -0.218 0.000 1.047 405 N CA -0.523 52.354 53.050 -0.289 0.000 0.814 405 N CB 1.872 39.918 38.487 -0.735 0.000 1.413 405 N HN 0.510 nan 8.380 nan 0.000 0.478 406 Q N 0.681 120.383 119.800 -0.163 0.000 2.113 406 Q HA 0.260 4.600 4.340 0.000 0.000 0.225 406 Q C -0.488 175.448 176.000 -0.105 0.000 0.786 406 Q CA -0.497 55.234 55.803 -0.120 0.000 0.989 406 Q CB 0.484 29.157 28.738 -0.108 0.000 1.174 406 Q HN 0.519 nan 8.270 nan 0.000 0.470 407 N N 3.887 122.516 118.700 -0.119 0.000 2.219 407 N HA -0.016 4.724 4.740 0.000 0.000 0.263 407 N C -2.394 173.083 175.510 -0.056 0.000 1.269 407 N CA 0.102 53.100 53.050 -0.086 0.000 0.831 407 N CB 0.199 38.653 38.487 -0.056 0.000 1.059 407 N HN 0.044 nan 8.380 nan 0.000 0.475 408 P HA 0.108 nan 4.420 nan 0.000 0.269 408 P C 1.017 178.317 177.300 0.000 0.000 1.215 408 P CA 0.164 63.252 63.100 -0.019 0.000 0.780 408 P CB 0.515 32.205 31.700 -0.016 0.000 0.898 409 G N 0.399 109.206 108.800 0.012 0.000 2.417 409 G HA2 -0.275 3.685 3.960 0.000 0.000 0.233 409 G HA3 -0.275 3.685 3.960 0.000 0.000 0.233 409 G C 0.226 175.162 174.900 0.060 0.000 1.103 409 G CA 0.236 45.355 45.100 0.031 0.000 0.647 409 G HN 0.754 nan 8.290 nan 0.000 0.512 410 V N -0.564 119.388 119.914 0.062 0.000 2.814 410 V HA 0.544 4.664 4.120 0.000 0.000 0.307 410 V C 0.510 176.713 176.094 0.183 0.000 1.089 410 V CA 0.677 63.061 62.300 0.141 0.000 1.212 410 V CB 0.907 32.737 31.823 0.013 0.000 0.912 410 V HN 0.564 nan 8.190 nan 0.000 0.497 411 K N 2.258 122.822 120.400 0.272 0.000 2.306 411 K HA 0.572 4.892 4.320 0.000 0.000 0.236 411 K C -0.066 176.692 176.600 0.264 0.000 1.013 411 K CA -0.624 55.782 56.287 0.200 0.000 0.857 411 K CB 1.846 34.415 32.500 0.114 0.000 1.214 411 K HN 0.844 nan 8.250 nan 0.000 0.449 412 S N 1.163 116.961 115.700 0.165 0.000 2.488 412 S HA 0.116 4.587 4.470 0.000 0.000 0.278 412 S C 0.480 175.132 174.600 0.088 0.000 1.259 412 S CA -0.319 57.976 58.200 0.159 0.000 1.061 412 S CB -0.005 63.255 63.200 0.099 0.000 0.910 412 S HN 0.528 nan 8.310 nan 0.000 0.491 413 L N 6.228 127.499 121.223 0.079 0.000 2.629 413 L HA 0.356 4.696 4.340 0.000 0.000 0.230 413 L C -0.168 176.703 176.870 0.001 0.000 1.151 413 L CA -0.120 54.670 54.840 -0.084 0.000 0.924 413 L CB 0.098 41.981 42.059 -0.293 0.000 1.137 413 L HN 0.597 nan 8.230 nan 0.000 0.457 414 I N 1.412 122.022 120.570 0.065 0.000 2.474 414 I HA 0.106 4.276 4.170 0.000 0.000 0.287 414 I C -0.040 176.099 176.117 0.037 0.000 1.048 414 I CA 0.204 61.557 61.300 0.088 0.000 1.383 414 I CB 1.043 39.094 38.000 0.085 0.000 1.412 414 I HN 0.161 nan 8.210 nan 0.000 0.531 415 K N 3.763 124.193 120.400 0.050 0.000 2.578 415 K HA 0.258 4.578 4.320 0.000 0.000 0.250 415 K C -0.314 176.301 176.600 0.025 0.000 0.955 415 K CA -0.674 55.619 56.287 0.010 0.000 0.825 415 K CB 2.116 34.600 32.500 -0.027 0.000 1.151 415 K HN 0.571 nan 8.250 nan 0.000 0.432 416 T N 3.175 117.737 114.554 0.012 0.000 2.930 416 T HA 0.236 4.586 4.350 0.000 0.000 0.306 416 T C -1.886 172.819 174.700 0.009 0.000 1.045 416 T CA -0.904 61.207 62.100 0.018 0.000 1.134 416 T CB 0.314 69.191 68.868 0.014 0.000 0.961 416 T HN 0.356 nan 8.240 nan 0.000 0.545 417 P HA 0.539 nan 4.420 nan 0.000 0.297 417 P C -0.659 176.662 177.300 0.035 0.000 1.307 417 P CA -0.617 62.494 63.100 0.017 0.000 0.773 417 P CB 0.986 32.719 31.700 0.055 0.000 1.265 418 E N -1.132 119.108 120.200 0.066 0.000 2.370 418 E HA 0.488 4.838 4.350 0.000 0.000 0.259 418 E C -0.431 176.325 176.600 0.261 0.000 0.947 418 E CA -0.824 55.661 56.400 0.140 0.000 0.809 418 E CB 1.439 31.211 29.700 0.120 0.000 1.300 418 E HN 0.214 nan 8.360 nan 0.000 0.419 419 R N 1.483 122.110 120.500 0.212 0.000 2.239 419 R HA 0.232 4.572 4.340 0.000 0.000 0.332 419 R C -0.886 175.480 176.300 0.110 0.000 0.988 419 R CA -0.913 55.272 56.100 0.142 0.000 0.859 419 R CB 0.575 30.918 30.300 0.072 0.000 1.148 419 R HN 0.266 nan 8.270 nan 0.000 0.482 420 L N 3.391 124.580 121.223 -0.056 0.000 2.700 420 L HA -0.059 4.281 4.340 0.000 0.000 0.276 420 L C 0.224 176.997 176.870 -0.162 0.000 1.200 420 L CA 0.746 55.338 54.840 -0.413 0.000 0.951 420 L CB 0.125 41.759 42.059 -0.709 0.000 1.226 420 L HN 0.624 nan 8.230 nan 0.000 0.489 421 S N 5.237 120.880 115.700 -0.096 0.000 2.585 421 S HA 0.421 4.891 4.470 0.000 0.000 0.277 421 S C 1.148 175.701 174.600 -0.078 0.000 1.241 421 S CA -0.790 57.374 58.200 -0.059 0.000 1.041 421 S CB 1.006 64.195 63.200 -0.020 0.000 0.987 421 S HN 0.648 nan 8.310 nan 0.000 0.512 422 L N 1.029 122.215 121.223 -0.061 0.000 2.179 422 L HA 0.192 4.532 4.340 0.000 0.000 0.208 422 L C 1.296 178.132 176.870 -0.057 0.000 1.096 422 L CA 0.323 55.125 54.840 -0.063 0.000 0.779 422 L CB -0.728 41.303 42.059 -0.047 0.000 0.922 422 L HN 0.780 nan 8.230 nan 0.000 0.443 423 E N 0.919 121.092 120.200 -0.044 0.000 3.715 423 E HA -0.201 4.149 4.350 0.000 0.000 0.296 423 E C 1.124 177.693 176.600 -0.051 0.000 0.773 423 E CA 0.776 57.152 56.400 -0.040 0.000 1.017 423 E CB -0.081 29.601 29.700 -0.029 0.000 0.914 423 E HN 0.464 nan 8.360 nan 0.000 0.552 424 G N 3.206 111.973 108.800 -0.055 0.000 2.159 424 G HA2 -0.380 3.580 3.960 0.000 0.000 0.256 424 G HA3 -0.380 3.580 3.960 0.000 0.000 0.256 424 G C 0.150 174.992 174.900 -0.097 0.000 0.977 424 G CA 0.308 45.366 45.100 -0.069 0.000 0.652 424 G HN 0.668 nan 8.290 nan 0.000 0.531 425 E N 0.236 120.380 120.200 -0.093 0.000 2.481 425 E HA 0.294 4.644 4.350 0.000 0.000 0.263 425 E C 0.536 177.050 176.600 -0.142 0.000 0.992 425 E CA -0.087 56.244 56.400 -0.115 0.000 0.938 425 E CB 0.274 29.923 29.700 -0.085 0.000 0.933 425 E HN 0.419 nan 8.360 nan 0.000 0.453 426 R N 2.977 123.346 120.500 -0.218 0.000 2.265 426 R HA 0.176 4.517 4.340 0.000 0.000 0.319 426 R C -0.493 175.729 176.300 -0.130 0.000 1.006 426 R CA -0.590 55.356 56.100 -0.257 0.000 0.880 426 R CB 1.032 30.989 30.300 -0.571 0.000 1.077 426 R HN 0.402 nan 8.270 nan 0.000 0.454 427 Q N 2.905 122.668 119.800 -0.062 0.000 2.306 427 Q HA 0.327 4.667 4.340 0.000 0.000 0.241 427 Q C -1.816 174.222 176.000 0.064 0.000 0.948 427 Q CA -1.967 53.839 55.803 0.006 0.000 0.886 427 Q CB 0.088 28.827 28.738 0.001 0.000 1.227 427 Q HN 0.397 nan 8.270 nan 0.000 0.457 428 P HA 0.000 nan 4.420 nan 0.000 0.216 428 P CA 0.000 63.180 63.100 0.133 0.000 0.800 428 P CB 0.000 31.765 31.700 0.108 0.000 0.726