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_C 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 0.000 175.952 176.117 -0.275 0.000 1.063 9 I CA 0.000 60.925 61.300 -0.625 0.000 1.566 9 I CB 0.000 37.801 38.000 -0.331 0.000 1.214 10 P HA 0.475 nan 4.420 nan 0.000 0.276 10 P C -0.670 176.793 177.300 0.271 0.000 1.261 10 P CA 0.369 63.541 63.100 0.121 0.000 0.800 10 P CB 1.533 33.340 31.700 0.179 0.000 1.066 11 E N -0.497 119.829 120.200 0.212 0.000 2.433 11 E HA 0.579 4.928 4.350 -0.000 0.000 0.278 11 E C -0.811 175.902 176.600 0.189 0.000 0.976 11 E CA -0.866 55.667 56.400 0.223 0.000 0.793 11 E CB 2.788 32.588 29.700 0.167 0.000 1.311 11 E HN 0.364 nan 8.360 nan 0.000 0.460 12 R N 1.612 122.231 120.500 0.198 0.000 2.603 12 R HA 0.120 4.460 4.340 -0.000 0.000 0.280 12 R C -1.376 174.958 176.300 0.057 0.000 1.185 12 R CA -0.319 55.859 56.100 0.130 0.000 1.039 12 R CB 1.472 31.875 30.300 0.173 0.000 1.247 12 R HN 0.557 nan 8.270 nan 0.000 0.413 13 E N 3.285 123.488 120.200 0.005 0.000 2.415 13 E HA -0.019 4.330 4.350 -0.000 0.000 0.260 13 E C -0.525 175.982 176.600 -0.154 0.000 1.016 13 E CA 0.277 56.654 56.400 -0.039 0.000 0.924 13 E CB 0.723 30.408 29.700 -0.026 0.000 0.961 13 E HN 0.237 nan 8.360 nan 0.000 0.459 14 M N 4.464 123.932 119.600 -0.220 0.000 2.066 14 M HA 0.128 4.607 4.480 -0.000 0.000 0.340 14 M C 0.306 176.459 176.300 -0.245 0.000 1.053 14 M CA 0.033 55.078 55.300 -0.425 0.000 0.983 14 M CB 0.974 33.096 32.600 -0.797 0.000 1.520 14 M HN 0.288 nan 8.290 nan 0.000 0.428 15 K N 1.905 122.177 120.400 -0.213 0.000 2.323 15 K HA 0.096 4.416 4.320 -0.000 0.000 0.197 15 K C -0.132 176.379 176.600 -0.148 0.000 1.043 15 K CA 0.832 57.036 56.287 -0.139 0.000 0.997 15 K CB 0.525 32.962 32.500 -0.106 0.000 0.807 15 K HN 0.649 nan 8.250 nan 0.000 0.497 16 D N -0.097 120.181 120.400 -0.204 0.000 2.388 16 D HA 0.064 4.704 4.640 -0.000 0.000 0.221 16 D C -1.113 175.096 176.300 -0.152 0.000 1.133 16 D CA 0.141 54.036 54.000 -0.175 0.000 0.831 16 D CB 0.174 40.870 40.800 -0.173 0.000 0.962 16 D HN 0.087 nan 8.370 nan 0.000 0.502 17 F N 2.391 122.140 119.950 -0.335 0.000 2.539 17 F HA 0.286 4.813 4.527 -0.000 0.000 0.318 17 F C -1.330 174.336 175.800 -0.223 0.000 1.135 17 F CA -0.723 57.105 58.000 -0.287 0.000 0.915 17 F CB 1.399 40.229 39.000 -0.283 0.000 1.176 17 F HN -0.244 nan 8.300 nan 0.000 0.440 18 Q N 5.935 125.261 119.800 -0.790 0.000 2.269 18 Q HA 0.289 4.628 4.340 -0.000 0.000 0.263 18 Q C -1.845 173.839 176.000 -0.528 0.000 0.983 18 Q CA -0.745 54.777 55.803 -0.468 0.000 0.777 18 Q CB 1.555 30.182 28.738 -0.186 0.000 1.273 18 Q HN 0.576 nan 8.270 nan 0.000 0.440 19 F N 2.326 122.149 119.950 -0.210 0.000 2.502 19 F HA 0.169 4.696 4.527 -0.000 0.000 0.361 19 F C 1.021 176.885 175.800 0.106 0.000 1.157 19 F CA 0.066 58.044 58.000 -0.038 0.000 1.096 19 F CB 0.333 39.291 39.000 -0.070 0.000 1.141 19 F HN 0.373 nan 8.300 nan 0.000 0.579 20 R N 3.431 124.120 120.500 0.316 0.000 2.215 20 R HA 0.634 4.974 4.340 -0.000 0.000 0.337 20 R C -0.384 176.060 176.300 0.240 0.000 1.010 20 R CA -0.586 55.679 56.100 0.276 0.000 0.871 20 R CB 0.591 31.029 30.300 0.230 0.000 1.134 20 R HN 0.683 nan 8.270 nan 0.000 0.477 21 A N 4.595 127.534 122.820 0.200 0.000 2.445 21 A HA 0.282 4.602 4.320 -0.000 0.000 0.242 21 A C -0.362 177.037 177.584 -0.307 0.000 1.075 21 A CA -0.289 51.619 52.037 -0.216 0.000 0.777 21 A CB 0.321 19.083 19.000 -0.397 0.000 1.013 21 A HN 0.597 nan 8.150 nan 0.000 0.493 22 L N 1.013 121.935 121.223 -0.501 0.000 2.416 22 L HA 0.393 4.733 4.340 -0.000 0.000 0.263 22 L C 0.832 177.501 176.870 -0.335 0.000 1.065 22 L CA -0.272 54.332 54.840 -0.394 0.000 0.798 22 L CB 0.346 42.129 42.059 -0.460 0.000 1.267 22 L HN 0.658 nan 8.230 nan 0.000 0.467 23 K N 0.614 120.873 120.400 -0.235 0.000 2.382 23 K HA 0.163 4.482 4.320 -0.000 0.000 0.275 23 K C -0.547 175.917 176.600 -0.226 0.000 1.009 23 K CA -0.200 55.970 56.287 -0.195 0.000 0.970 23 K CB 0.336 32.754 32.500 -0.137 0.000 0.934 23 K HN 0.365 nan 8.250 nan 0.000 0.479 24 K N 1.823 122.102 120.400 -0.201 0.000 2.297 24 K HA 0.181 4.501 4.320 -0.000 0.000 0.286 24 K C -0.558 175.942 176.600 -0.167 0.000 1.053 24 K CA -0.446 55.722 56.287 -0.198 0.000 0.940 24 K CB 1.113 33.520 32.500 -0.154 0.000 1.019 24 K HN 0.186 nan 8.250 nan 0.000 0.475 25 V N 3.820 123.620 119.914 -0.189 0.000 2.427 25 V HA 0.235 4.355 4.120 -0.000 0.000 0.286 25 V C 0.138 176.132 176.094 -0.167 0.000 1.034 25 V CA -0.797 61.388 62.300 -0.192 0.000 0.893 25 V CB 1.331 32.995 31.823 -0.265 0.000 0.982 25 V HN 0.674 nan 8.190 nan 0.000 0.452 26 R N 4.223 124.643 120.500 -0.133 0.000 2.267 26 R HA 0.438 4.777 4.340 -0.000 0.000 0.319 26 R C 0.092 176.306 176.300 -0.144 0.000 1.067 26 R CA 0.021 56.061 56.100 -0.100 0.000 0.936 26 R CB 0.533 30.795 30.300 -0.063 0.000 1.006 26 R HN 0.740 nan 8.270 nan 0.000 0.452 27 I N 3.291 123.762 120.570 -0.164 0.000 3.196 27 I HA 0.160 4.330 4.170 -0.000 0.000 0.248 27 I C 0.036 175.909 176.117 -0.407 0.000 1.105 27 I CA -0.112 60.982 61.300 -0.342 0.000 1.482 27 I CB 0.009 37.718 38.000 -0.485 0.000 1.400 27 I HN 0.407 nan 8.210 nan 0.000 0.464 28 F N 0.735 120.690 119.950 0.009 0.000 2.457 28 F HA 0.341 4.867 4.527 -0.000 0.000 0.330 28 F C 0.166 175.968 175.800 0.003 0.000 1.069 28 F CA -0.782 57.225 58.000 0.012 0.000 1.009 28 F CB 0.371 39.380 39.000 0.014 0.000 1.276 28 F HN -0.127 nan 8.300 nan 0.000 0.492 29 D N -0.140 120.399 120.400 0.231 0.000 2.225 29 D HA 0.083 4.723 4.640 -0.000 0.000 0.249 29 D C -0.392 175.971 176.300 0.105 0.000 1.052 29 D CA -0.101 53.971 54.000 0.120 0.000 0.909 29 D CB 1.662 42.513 40.800 0.085 0.000 1.186 29 D HN 0.315 nan 8.370 nan 0.000 0.431 30 S N 2.297 118.037 115.700 0.067 0.000 2.546 30 S HA 0.095 4.565 4.470 -0.000 0.000 0.290 30 S C -2.115 172.508 174.600 0.039 0.000 1.262 30 S CA -1.078 57.151 58.200 0.049 0.000 1.083 30 S CB 0.079 63.299 63.200 0.033 0.000 0.859 30 S HN 0.220 nan 8.310 nan 0.000 0.495 31 P HA 0.171 nan 4.420 nan 0.000 0.271 31 P C 0.456 177.764 177.300 0.014 0.000 1.216 31 P CA -0.247 62.862 63.100 0.016 0.000 0.776 31 P CB 0.641 32.341 31.700 0.000 0.000 0.881 32 E N 0.809 121.017 120.200 0.013 0.000 2.085 32 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 32 E C 0.455 177.060 176.600 0.007 0.000 0.994 32 E CA 1.296 57.702 56.400 0.011 0.000 0.801 32 E CB 0.229 29.936 29.700 0.011 0.000 0.743 32 E HN 0.596 nan 8.360 nan 0.000 0.453 33 E N 0.119 120.322 120.200 0.005 0.000 2.264 33 E HA 0.261 4.611 4.350 -0.000 0.000 0.260 33 E C -0.969 175.631 176.600 0.000 0.000 0.961 33 E CA -0.940 55.461 56.400 0.002 0.000 0.834 33 E CB 1.562 31.262 29.700 0.001 0.000 1.230 33 E HN -0.088 nan 8.360 nan 0.000 0.412 34 L N 3.013 124.234 121.223 -0.002 0.000 2.315 34 L HA 0.225 4.565 4.340 -0.000 0.000 0.283 34 L C -2.323 174.544 176.870 -0.005 0.000 1.089 34 L CA -1.785 53.053 54.840 -0.003 0.000 0.833 34 L CB 0.255 42.310 42.059 -0.006 0.000 1.170 34 L HN 0.202 nan 8.230 nan 0.000 0.442 35 P HA 0.034 nan 4.420 nan 0.000 0.248 35 P C 0.130 177.431 177.300 0.002 0.000 1.550 35 P CA 0.357 63.458 63.100 0.001 0.000 1.252 35 P CB 0.005 31.707 31.700 0.003 0.000 1.869 36 K N 0.892 121.287 120.400 -0.009 0.000 2.057 36 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 36 K C 0.636 177.223 176.600 -0.022 0.000 1.050 36 K CA 0.926 57.200 56.287 -0.022 0.000 0.935 36 K CB 0.102 32.583 32.500 -0.031 0.000 0.715 36 K HN 0.489 nan 8.250 nan 0.000 0.439 37 E N 0.998 121.190 120.200 -0.014 0.000 2.390 37 E HA 0.054 4.403 4.350 -0.000 0.000 0.261 37 E C -0.362 176.253 176.600 0.024 0.000 1.076 37 E CA -0.296 56.094 56.400 -0.016 0.000 0.905 37 E CB 0.758 30.436 29.700 -0.035 0.000 0.984 37 E HN 0.055 nan 8.360 nan 0.000 0.427 38 R N 1.140 121.648 120.500 0.013 0.000 2.697 38 R HA 0.031 4.370 4.340 -0.000 0.000 0.265 38 R C -0.730 175.665 176.300 0.159 0.000 1.009 38 R CA 0.761 56.895 56.100 0.056 0.000 1.099 38 R CB 0.221 30.483 30.300 -0.064 0.000 0.965 38 R HN 0.647 nan 8.270 nan 0.000 0.428 39 S N 0.581 116.454 115.700 0.288 0.000 2.580 39 S HA 0.282 4.752 4.470 -0.000 0.000 0.281 39 S C -1.345 173.421 174.600 0.277 0.000 1.129 39 S CA -0.938 57.422 58.200 0.267 0.000 0.862 39 S CB 1.734 65.044 63.200 0.183 0.000 1.090 39 S HN 0.523 nan 8.310 nan 0.000 0.451 40 S N 2.200 117.953 115.700 0.088 0.000 2.647 40 S HA 0.662 5.132 4.470 -0.000 0.000 0.300 40 S C -0.471 174.059 174.600 -0.116 0.000 1.129 40 S CA -0.783 57.404 58.200 -0.020 0.000 1.029 40 S CB 0.669 63.700 63.200 -0.283 0.000 1.007 40 S HN 0.815 nan 8.310 nan 0.000 0.484 41 L N 4.465 125.671 121.223 -0.028 0.000 3.184 41 L HA 0.438 4.777 4.340 -0.000 0.000 0.283 41 L C -0.992 175.907 176.870 0.049 0.000 1.218 41 L CA 0.077 54.923 54.840 0.011 0.000 1.028 41 L CB 0.419 42.490 42.059 0.020 0.000 1.400 41 L HN 0.534 nan 8.230 nan 0.000 0.591 42 L N 0.478 121.715 121.223 0.023 0.000 2.333 42 L HA 0.716 5.055 4.340 -0.000 0.000 0.280 42 L C -0.009 176.919 176.870 0.096 0.000 1.004 42 L CA -0.287 54.598 54.840 0.074 0.000 0.820 42 L CB 2.128 44.202 42.059 0.025 0.000 1.247 42 L HN -0.022 nan 8.230 nan 0.000 0.416 43 A N 3.149 126.079 122.820 0.182 0.000 2.330 43 A HA 0.865 5.185 4.320 -0.000 0.000 0.329 43 A C -1.140 176.612 177.584 0.279 0.000 1.135 43 A CA -0.587 51.537 52.037 0.145 0.000 0.817 43 A CB 2.083 21.064 19.000 -0.032 0.000 1.269 43 A HN 0.417 nan 8.150 nan 0.000 0.469 44 V N 0.410 120.433 119.914 0.182 0.000 2.789 44 V HA 0.623 4.742 4.120 -0.000 0.000 0.311 44 V C -0.071 176.143 176.094 0.200 0.000 1.073 44 V CA -0.351 62.095 62.300 0.242 0.000 0.921 44 V CB 2.297 34.205 31.823 0.142 0.000 1.009 44 V HN 1.018 nan 8.190 nan 0.000 0.426 45 S N 4.658 120.540 115.700 0.305 0.000 2.422 45 S HA 0.370 4.840 4.470 -0.000 0.000 0.298 45 S C 0.737 175.421 174.600 0.140 0.000 1.118 45 S CA -0.568 57.763 58.200 0.218 0.000 1.083 45 S CB 0.359 63.776 63.200 0.361 0.000 0.971 45 S HN 0.809 nan 8.310 nan 0.000 0.478 46 N N 4.067 122.810 118.700 0.073 0.000 2.395 46 N HA -0.001 4.739 4.740 -0.000 0.000 0.175 46 N C 1.566 177.055 175.510 -0.035 0.000 1.029 46 N CA 0.366 53.454 53.050 0.063 0.000 0.897 46 N CB 0.009 38.569 38.487 0.121 0.000 0.991 46 N HN 0.646 nan 8.380 nan 0.000 0.441 47 K N 0.606 120.904 120.400 -0.170 0.000 2.002 47 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 47 K C 0.337 176.695 176.600 -0.403 0.000 1.048 47 K CA 1.438 57.474 56.287 -0.419 0.000 0.930 47 K CB 0.013 32.035 32.500 -0.798 0.000 0.714 47 K HN 0.147 nan 8.250 nan 0.000 0.438 48 Y N -0.262 120.078 120.300 0.067 0.000 2.720 48 Y HA 0.369 4.919 4.550 -0.000 0.000 0.268 48 Y C 0.279 176.226 175.900 0.077 0.000 1.142 48 Y CA -0.553 57.588 58.100 0.069 0.000 1.193 48 Y CB 0.731 39.237 38.460 0.077 0.000 1.176 48 Y HN 0.192 nan 8.280 nan 0.000 0.542 49 G N 1.934 110.839 108.800 0.175 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 -0.744 174.237 174.900 0.136 0.000 0.921 49 G CA 0.332 45.512 45.100 0.134 0.000 1.340 49 G HN 0.411 nan 8.290 nan 0.000 0.447 50 L N -0.621 120.706 121.223 0.172 0.000 2.479 50 L HA 0.822 5.162 4.340 -0.000 0.000 0.255 50 L C -0.076 176.870 176.870 0.125 0.000 1.026 50 L CA -1.466 53.433 54.840 0.098 0.000 0.842 50 L CB 2.390 44.517 42.059 0.112 0.000 1.444 50 L HN 0.096 nan 8.230 nan 0.000 0.409 51 V N 0.322 120.155 119.914 -0.135 0.000 2.925 51 V HA 0.520 4.639 4.120 -0.000 0.000 0.311 51 V C -1.433 174.475 176.094 -0.310 0.000 1.104 51 V CA -0.537 61.770 62.300 0.012 0.000 0.954 51 V CB 2.388 34.238 31.823 0.044 0.000 1.022 51 V HN 0.474 nan 8.190 nan 0.000 0.427 52 F N 1.998 121.968 119.950 0.034 0.000 2.532 52 F HA 0.731 5.258 4.527 -0.000 0.000 0.365 52 F C 0.396 176.222 175.800 0.043 0.000 1.112 52 F CA -0.511 57.482 58.000 -0.010 0.000 1.082 52 F CB 1.619 40.596 39.000 -0.039 0.000 1.319 52 F HN 0.551 nan 8.300 nan 0.000 0.457 53 A N 2.339 125.261 122.820 0.171 0.000 2.249 53 A HA 0.787 5.106 4.320 -0.000 0.000 0.314 53 A C 0.307 178.104 177.584 0.354 0.000 1.290 53 A CA -0.247 51.958 52.037 0.280 0.000 0.893 53 A CB 0.309 19.497 19.000 0.314 0.000 1.165 53 A HN 0.792 nan 8.150 nan 0.000 0.530 54 G N 0.505 109.454 108.800 0.249 0.000 2.753 54 G HA2 0.851 4.811 3.960 -0.000 0.000 0.285 54 G HA3 0.851 4.811 3.960 -0.000 0.000 0.285 54 G C 0.166 174.986 174.900 -0.133 0.000 1.344 54 G CA -0.420 44.753 45.100 0.122 0.000 1.050 54 G HN 1.913 nan 8.290 nan 0.000 0.532 55 G N -3.125 105.551 108.800 -0.207 0.000 2.359 55 G HA2 0.530 4.490 3.960 -0.000 0.000 0.293 55 G HA3 0.530 4.490 3.960 -0.000 0.000 0.293 55 G C -0.229 174.553 174.900 -0.196 0.000 1.300 55 G CA 0.148 44.988 45.100 -0.433 0.000 0.888 55 G HN 1.564 nan 8.290 nan 0.000 0.541 56 A N -0.461 122.254 122.820 -0.176 0.000 2.640 56 A HA 0.608 4.928 4.320 -0.000 0.000 0.282 56 A C 1.059 178.631 177.584 -0.021 0.000 1.357 56 A CA 1.138 53.150 52.037 -0.041 0.000 0.946 56 A CB -0.735 18.256 19.000 -0.014 0.000 1.065 56 A HN 2.144 nan 8.150 nan 0.000 0.541 57 S N -2.073 113.609 115.700 -0.030 0.000 2.646 57 S HA 0.518 4.988 4.470 -0.000 0.000 0.217 57 S C 0.334 175.020 174.600 0.145 0.000 0.836 57 S CA 0.310 58.543 58.200 0.055 0.000 1.094 57 S CB -0.667 62.581 63.200 0.080 0.000 1.557 57 S HN 2.105 nan 8.310 nan 0.000 0.449 58 G N 0.967 109.831 108.800 0.107 0.000 2.655 58 G HA2 0.209 4.168 3.960 -0.000 0.000 0.680 58 G HA3 0.209 4.168 3.960 -0.000 0.000 0.680 58 G C -1.332 173.664 174.900 0.159 0.000 1.302 58 G CA -0.457 44.718 45.100 0.124 0.000 0.872 58 G HN 1.389 nan 8.290 nan 0.000 0.540 59 L N -0.220 121.046 121.223 0.072 0.000 2.365 59 L HA 0.848 5.188 4.340 -0.000 0.000 0.273 59 L C -0.212 176.583 176.870 -0.125 0.000 1.000 59 L CA -0.635 54.208 54.840 0.006 0.000 0.819 59 L CB 1.828 43.826 42.059 -0.103 0.000 1.284 59 L HN 0.755 nan 8.230 nan 0.000 0.418 60 Q N 4.878 124.587 119.800 -0.152 0.000 2.292 60 Q HA 0.502 4.842 4.340 -0.000 0.000 0.270 60 Q C -1.562 174.114 176.000 -0.539 0.000 1.024 60 Q CA -0.698 54.886 55.803 -0.365 0.000 0.768 60 Q CB 2.617 31.193 28.738 -0.270 0.000 1.250 60 Q HN 0.531 nan 8.270 nan 0.000 0.447 61 I N 2.809 122.898 120.570 -0.802 0.000 2.378 61 I HA 0.444 4.613 4.170 -0.000 0.000 0.291 61 I C -0.812 174.789 176.117 -0.861 0.000 0.992 61 I CA -0.201 60.580 61.300 -0.864 0.000 1.154 61 I CB 0.773 38.239 38.000 -0.890 0.000 1.315 61 I HN 0.403 nan 8.210 nan 0.000 0.448 62 F N 6.471 126.163 119.950 -0.431 0.000 2.551 62 F HA 0.584 5.110 4.527 -0.000 0.000 0.316 62 F C -2.251 173.413 175.800 -0.226 0.000 1.089 62 F CA -2.331 55.505 58.000 -0.273 0.000 0.915 62 F CB 1.750 40.615 39.000 -0.224 0.000 1.186 62 F HN 0.263 nan 8.300 nan 0.000 0.456 63 P HA 0.130 nan 4.420 nan 0.000 0.271 63 P C 0.447 177.777 177.300 0.050 0.000 1.216 63 P CA 0.081 63.198 63.100 0.028 0.000 0.771 63 P CB 0.781 32.495 31.700 0.023 0.000 0.864 64 T N 2.517 117.093 114.554 0.036 0.000 2.867 64 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 64 T C 1.450 176.146 174.700 -0.007 0.000 1.057 64 T CA 1.247 63.355 62.100 0.013 0.000 1.136 64 T CB -0.321 68.563 68.868 0.026 0.000 0.874 64 T HN 0.562 nan 8.240 nan 0.000 0.466 65 K N 1.255 121.661 120.400 0.011 0.000 2.442 65 K HA -0.037 4.283 4.320 -0.000 0.000 0.198 65 K C 1.169 177.761 176.600 -0.014 0.000 1.044 65 K CA 1.101 57.391 56.287 0.004 0.000 0.948 65 K CB -0.171 32.340 32.500 0.018 0.000 0.762 65 K HN 0.156 nan 8.250 nan 0.000 0.472 66 N N 0.708 119.400 118.700 -0.013 0.000 2.467 66 N HA 0.056 4.796 4.740 -0.000 0.000 0.184 66 N C 1.067 176.511 175.510 -0.111 0.000 1.106 66 N CA 0.545 53.580 53.050 -0.025 0.000 0.892 66 N CB 0.177 38.692 38.487 0.047 0.000 0.969 66 N HN 0.245 nan 8.380 nan 0.000 0.454 67 L N -0.682 120.447 121.223 -0.156 0.000 2.616 67 L HA 0.256 4.596 4.340 -0.000 0.000 0.229 67 L C -0.486 176.263 176.870 -0.203 0.000 1.110 67 L CA 0.121 54.806 54.840 -0.259 0.000 0.884 67 L CB 0.326 42.189 42.059 -0.327 0.000 1.115 67 L HN -0.049 nan 8.230 nan 0.000 0.481 68 L N 0.880 122.019 121.223 -0.139 0.000 2.318 68 L HA 0.434 4.774 4.340 -0.000 0.000 0.277 68 L C -0.649 176.165 176.870 -0.093 0.000 1.008 68 L CA 0.206 54.967 54.840 -0.132 0.000 0.846 68 L CB 1.533 43.540 42.059 -0.087 0.000 1.220 68 L HN -0.063 nan 8.230 nan 0.000 0.423 69 I N 2.819 123.317 120.570 -0.120 0.000 2.466 69 I HA 0.273 4.443 4.170 -0.000 0.000 0.279 69 I C 0.025 176.098 176.117 -0.074 0.000 1.033 69 I CA -0.506 60.746 61.300 -0.080 0.000 1.123 69 I CB 1.259 39.206 38.000 -0.089 0.000 1.237 69 I HN 0.563 nan 8.210 nan 0.000 0.460 70 Q N 4.603 124.397 119.800 -0.010 0.000 2.333 70 Q HA 0.084 4.424 4.340 -0.000 0.000 0.299 70 Q C -0.239 175.759 176.000 -0.004 0.000 1.067 70 Q CA 0.451 56.270 55.803 0.027 0.000 0.943 70 Q CB 0.630 29.427 28.738 0.098 0.000 1.233 70 Q HN 0.533 nan 8.270 nan 0.000 0.401 71 N N 2.753 121.451 118.700 -0.004 0.000 2.444 71 N HA 0.104 4.844 4.740 -0.000 0.000 0.271 71 N C -0.759 174.753 175.510 0.003 0.000 1.069 71 N CA -0.113 52.929 53.050 -0.014 0.000 0.965 71 N CB 0.995 39.470 38.487 -0.021 0.000 1.092 71 N HN 0.237 nan 8.380 nan 0.000 0.476 72 K N 1.901 122.298 120.400 -0.004 0.000 2.090 72 K HA 0.291 4.611 4.320 -0.000 0.000 0.250 72 K C -2.327 174.273 176.600 -0.000 0.000 1.004 72 K CA -1.492 54.795 56.287 0.000 0.000 0.919 72 K CB 0.312 32.809 32.500 -0.004 0.000 1.045 72 K HN 0.280 nan 8.250 nan 0.000 0.471 73 P HA 0.048 nan 4.420 nan 0.000 0.263 73 P C 0.135 177.434 177.300 -0.001 0.000 1.276 73 P CA 0.467 63.568 63.100 0.001 0.000 0.986 73 P CB 0.315 32.016 31.700 0.001 0.000 1.105 74 G N 2.598 111.397 108.800 -0.002 0.000 3.382 74 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.214 74 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.214 74 G C -0.445 174.451 174.900 -0.007 0.000 1.025 74 G CA -0.591 44.506 45.100 -0.004 0.000 0.869 74 G HN 0.422 nan 8.290 nan 0.000 0.458 75 D N 2.003 122.397 120.400 -0.010 0.000 2.423 75 D HA 0.404 5.043 4.640 -0.000 0.000 0.238 75 D C -0.110 176.182 176.300 -0.014 0.000 1.142 75 D CA -0.023 53.968 54.000 -0.015 0.000 0.884 75 D CB 0.967 41.754 40.800 -0.022 0.000 1.199 75 D HN 0.161 nan 8.370 nan 0.000 0.438 76 D N 1.588 121.978 120.400 -0.016 0.000 2.358 76 D HA 0.042 4.682 4.640 -0.000 0.000 0.258 76 D C -1.588 174.698 176.300 -0.024 0.000 1.223 76 D CA -1.804 52.187 54.000 -0.015 0.000 0.886 76 D CB 1.029 41.821 40.800 -0.014 0.000 1.120 76 D HN 0.081 nan 8.370 nan 0.000 0.482 77 P HA -0.015 nan 4.420 nan 0.000 0.239 77 P C -0.069 177.207 177.300 -0.041 0.000 1.184 77 P CA 0.570 63.650 63.100 -0.035 0.000 0.760 77 P CB 0.313 32.002 31.700 -0.017 0.000 0.884 78 N N -0.831 117.852 118.700 -0.029 0.000 2.273 78 N HA 0.040 4.780 4.740 -0.000 0.000 0.192 78 N C 0.600 176.090 175.510 -0.033 0.000 1.132 78 N CA -0.265 52.769 53.050 -0.027 0.000 0.887 78 N CB 0.087 38.569 38.487 -0.010 0.000 1.048 78 N HN 0.023 nan 8.380 nan 0.000 0.490 79 K N 1.871 122.251 120.400 -0.033 0.000 2.511 79 K HA 0.046 4.366 4.320 -0.000 0.000 0.280 79 K C -0.529 176.041 176.600 -0.050 0.000 1.008 79 K CA 0.317 56.583 56.287 -0.036 0.000 1.050 79 K CB 0.374 32.855 32.500 -0.032 0.000 0.889 79 K HN 0.033 nan 8.250 nan 0.000 0.484 80 I N 4.035 124.576 120.570 -0.049 0.000 2.499 80 I HA 0.107 4.276 4.170 -0.000 0.000 0.296 80 I C -0.198 175.880 176.117 -0.064 0.000 0.992 80 I CA -1.190 60.072 61.300 -0.063 0.000 1.297 80 I CB 1.836 39.802 38.000 -0.056 0.000 1.410 80 I HN 0.314 nan 8.210 nan 0.000 0.507 81 V N 5.761 125.627 119.914 -0.081 0.000 2.389 81 V HA 0.010 4.129 4.120 -0.000 0.000 0.264 81 V C 0.781 176.828 176.094 -0.079 0.000 1.049 81 V CA -0.050 62.203 62.300 -0.078 0.000 0.932 81 V CB 0.698 32.465 31.823 -0.095 0.000 1.011 81 V HN 0.739 nan 8.190 nan 0.000 0.475 82 D N 3.612 123.976 120.400 -0.060 0.000 2.088 82 D HA -0.021 4.619 4.640 -0.000 0.000 0.196 82 D C 0.792 177.054 176.300 -0.063 0.000 0.983 82 D CA 1.498 55.466 54.000 -0.053 0.000 0.846 82 D CB 0.361 41.139 40.800 -0.036 0.000 0.992 82 D HN 0.475 nan 8.370 nan 0.000 0.448 83 K N -0.461 119.908 120.400 -0.052 0.000 2.426 83 K HA 0.577 4.897 4.320 -0.000 0.000 0.251 83 K C -1.289 175.289 176.600 -0.036 0.000 0.941 83 K CA -0.633 55.626 56.287 -0.047 0.000 0.808 83 K CB 3.495 35.976 32.500 -0.032 0.000 1.265 83 K HN -0.203 nan 8.250 nan 0.000 0.432 84 V N 2.083 121.988 119.914 -0.014 0.000 2.760 84 V HA 0.206 4.326 4.120 -0.000 0.000 0.309 84 V C -0.698 175.481 176.094 0.142 0.000 1.077 84 V CA -0.854 61.450 62.300 0.007 0.000 0.910 84 V CB 1.997 33.757 31.823 -0.105 0.000 1.008 84 V HN 0.694 nan 8.190 nan 0.000 0.424 85 Q N 1.804 121.664 119.800 0.099 0.000 2.297 85 Q HA 0.521 4.861 4.340 -0.000 0.000 0.267 85 Q C 0.166 176.206 176.000 0.068 0.000 1.006 85 Q CA 0.467 56.309 55.803 0.064 0.000 0.896 85 Q CB 1.324 30.066 28.738 0.007 0.000 1.186 85 Q HN 1.004 nan 8.270 nan 0.000 0.392 86 G N 2.469 111.167 108.800 -0.170 0.000 3.085 86 G HA2 0.479 4.439 3.960 -0.000 0.000 0.264 86 G HA3 0.479 4.439 3.960 -0.000 0.000 0.264 86 G C -1.955 172.664 174.900 -0.469 0.000 1.206 86 G CA -0.642 44.108 45.100 -0.583 0.000 0.809 86 G HN 0.528 nan 8.290 nan 0.000 0.592 87 L N 0.039 120.906 121.223 -0.594 0.000 2.322 87 L HA 0.818 5.157 4.340 -0.000 0.000 0.281 87 L C -1.181 175.443 176.870 -0.410 0.000 1.014 87 L CA -0.911 53.693 54.840 -0.393 0.000 0.815 87 L CB 1.748 43.597 42.059 -0.349 0.000 1.247 87 L HN 0.453 nan 8.230 nan 0.000 0.421 88 L N 6.178 127.247 121.223 -0.256 0.000 2.282 88 L HA 0.587 4.927 4.340 -0.000 0.000 0.288 88 L C -1.076 175.717 176.870 -0.127 0.000 1.033 88 L CA -0.160 54.566 54.840 -0.190 0.000 0.807 88 L CB 1.585 43.572 42.059 -0.119 0.000 1.209 88 L HN 0.419 nan 8.230 nan 0.000 0.423 89 V N 7.959 127.797 119.914 -0.127 0.000 2.275 89 V HA 0.381 4.500 4.120 -0.000 0.000 0.272 89 V C -1.982 174.117 176.094 0.008 0.000 1.028 89 V CA -1.538 60.734 62.300 -0.046 0.000 0.810 89 V CB 0.898 32.668 31.823 -0.089 0.000 1.043 89 V HN 0.738 nan 8.190 nan 0.000 0.453 90 P HA 0.098 nan 4.420 nan 0.000 0.267 90 P C -0.428 176.912 177.300 0.066 0.000 1.195 90 P CA 0.455 63.580 63.100 0.041 0.000 0.773 90 P CB 0.284 32.004 31.700 0.033 0.000 0.837 91 M N 1.847 121.473 119.600 0.043 0.000 2.182 91 M HA 0.161 4.641 4.480 -0.000 0.000 0.266 91 M C 0.902 177.166 176.300 -0.060 0.000 0.989 91 M CA -0.520 54.804 55.300 0.040 0.000 1.003 91 M CB 1.945 34.599 32.600 0.090 0.000 1.812 91 M HN 0.284 nan 8.290 nan 0.000 0.472 92 K N 1.584 121.856 120.400 -0.213 0.000 2.077 92 K HA -0.110 4.209 4.320 -0.000 0.000 0.213 92 K C -0.087 176.219 176.600 -0.490 0.000 1.051 92 K CA 1.952 57.937 56.287 -0.504 0.000 0.929 92 K CB 0.157 32.050 32.500 -1.012 0.000 0.715 92 K HN 0.343 nan 8.250 nan 0.000 0.451 93 F N -0.278 119.739 119.950 0.112 0.000 2.509 93 F HA 0.349 4.875 4.527 -0.001 0.000 0.334 93 F C -2.171 173.685 175.800 0.092 0.000 1.060 93 F CA -3.300 54.762 58.000 0.104 0.000 0.997 93 F CB 0.388 39.464 39.000 0.127 0.000 1.271 93 F HN -0.118 nan 8.300 nan 0.000 0.488 94 P HA 0.359 nan 4.420 nan 0.000 0.297 94 P C -0.654 176.747 177.300 0.168 0.000 1.319 94 P CA -0.133 63.068 63.100 0.168 0.000 0.810 94 P CB 0.873 32.654 31.700 0.134 0.000 0.947 95 I N 5.084 125.719 120.570 0.108 0.000 2.421 95 I HA 0.021 4.191 4.170 -0.000 0.000 0.291 95 I C 2.035 178.206 176.117 0.089 0.000 1.089 95 I CA -0.180 61.165 61.300 0.074 0.000 1.354 95 I CB 0.014 38.051 38.000 0.062 0.000 1.413 95 I HN 0.514 nan 8.210 nan 0.000 0.513 96 H N 5.682 124.818 119.070 0.111 0.000 2.526 96 H HA 0.226 4.782 4.556 -0.000 0.000 0.274 96 H C -0.168 175.281 175.328 0.202 0.000 0.999 96 H CA -0.057 56.062 56.048 0.119 0.000 1.157 96 H CB 0.267 30.089 29.762 0.100 0.000 1.407 96 H HN 0.619 nan 8.280 nan 0.000 0.568 97 H N -0.082 118.972 119.070 -0.027 0.000 3.114 97 H HA 0.384 4.940 4.556 -0.000 0.000 0.325 97 H C -1.763 173.593 175.328 0.047 0.000 1.206 97 H CA -0.543 55.532 56.048 0.046 0.000 1.316 97 H CB 1.697 31.489 29.762 0.049 0.000 1.981 97 H HN 0.202 nan 8.280 nan 0.000 0.527 98 L N 2.238 123.538 121.223 0.128 0.000 2.333 98 L HA 0.886 5.225 4.340 -0.000 0.000 0.263 98 L C -0.433 176.606 176.870 0.282 0.000 1.014 98 L CA -0.565 54.393 54.840 0.196 0.000 0.820 98 L CB 2.066 44.194 42.059 0.116 0.000 1.352 98 L HN 0.799 nan 8.230 nan 0.000 0.421 99 A N 1.890 124.854 122.820 0.241 0.000 2.544 99 A HA 0.832 5.152 4.320 -0.000 0.000 0.291 99 A C -2.333 175.241 177.584 -0.016 0.000 1.055 99 A CA -0.414 51.796 52.037 0.289 0.000 0.651 99 A CB 1.676 21.056 19.000 0.634 0.000 1.296 99 A HN 0.447 nan 8.150 nan 0.000 0.431 100 L N 1.051 122.109 121.223 -0.275 0.000 2.661 100 L HA 0.521 4.860 4.340 -0.000 0.000 0.263 100 L C 0.390 176.675 176.870 -0.975 0.000 0.956 100 L CA 0.391 54.850 54.840 -0.635 0.000 0.918 100 L CB 1.675 43.509 42.059 -0.376 0.000 1.280 100 L HN 1.277 nan 8.230 nan 0.000 0.416 101 S N 1.590 116.314 115.700 -1.626 0.000 2.554 101 S HA -0.038 4.432 4.470 -0.000 0.000 0.290 101 S C 1.799 176.212 174.600 -0.312 0.000 1.309 101 S CA 0.077 57.741 58.200 -0.893 0.000 1.047 101 S CB 0.231 62.960 63.200 -0.784 0.000 0.828 101 S HN 1.007 nan 8.310 nan 0.000 0.509 102 C N 0.723 119.963 119.300 -0.099 0.000 2.411 102 C HA -0.068 4.391 4.460 -0.000 0.000 0.279 102 C C 2.034 176.978 174.990 -0.078 0.000 1.288 102 C CA 0.801 59.781 59.018 -0.064 0.000 1.764 102 C CB -1.785 25.931 27.740 -0.041 0.000 1.974 102 C HN 0.956 nan 8.230 nan 0.000 0.498 103 D N 0.338 120.695 120.400 -0.071 0.000 2.312 103 D HA -0.085 4.555 4.640 -0.000 0.000 0.211 103 D C 0.865 177.157 176.300 -0.014 0.000 0.964 103 D CA 1.129 55.102 54.000 -0.046 0.000 0.877 103 D CB -1.244 39.544 40.800 -0.019 0.000 0.924 103 D HN 0.796 nan 8.370 nan 0.000 0.515 104 N N -1.604 117.076 118.700 -0.033 0.000 3.049 104 N HA -0.124 4.616 4.740 -0.000 0.000 0.243 104 N C -0.084 175.508 175.510 0.137 0.000 1.053 104 N CA 0.334 53.407 53.050 0.039 0.000 0.869 104 N CB -1.098 37.417 38.487 0.047 0.000 1.114 104 N HN 0.180 nan 8.380 nan 0.000 0.547 105 L N -0.147 121.089 121.223 0.022 0.000 2.808 105 L HA 0.237 4.577 4.340 -0.000 0.000 0.246 105 L C -0.097 176.766 176.870 -0.013 0.000 1.153 105 L CA 0.557 55.413 54.840 0.026 0.000 0.956 105 L CB 0.936 43.007 42.059 0.019 0.000 1.270 105 L HN 0.030 nan 8.230 nan 0.000 0.528 106 T N 1.163 115.641 114.554 -0.125 0.000 3.135 106 T HA 0.259 4.609 4.350 -0.000 0.000 0.357 106 T C -0.488 174.121 174.700 -0.151 0.000 1.112 106 T CA -0.329 61.737 62.100 -0.057 0.000 1.290 106 T CB 1.367 70.193 68.868 -0.069 0.000 1.018 106 T HN -0.108 nan 8.240 nan 0.000 0.527 107 L N 3.810 125.037 121.223 0.007 0.000 2.490 107 L HA 0.419 4.759 4.340 -0.000 0.000 0.274 107 L C 0.511 177.506 176.870 0.209 0.000 1.201 107 L CA 0.665 55.502 54.840 -0.004 0.000 0.869 107 L CB 0.640 42.752 42.059 0.088 0.000 1.123 107 L HN 0.585 nan 8.230 nan 0.000 0.484 108 S N 4.856 120.670 115.700 0.191 0.000 2.532 108 S HA 0.804 5.274 4.470 -0.000 0.000 0.256 108 S C -0.302 174.346 174.600 0.080 0.000 1.298 108 S CA -0.350 57.956 58.200 0.176 0.000 1.166 108 S CB 0.807 64.360 63.200 0.589 0.000 1.022 108 S HN 0.941 nan 8.310 nan 0.000 0.480 109 A N 2.249 125.088 122.820 0.031 0.000 2.316 109 A HA 0.681 5.001 4.320 -0.000 0.000 0.284 109 A C -0.103 177.429 177.584 -0.086 0.000 1.115 109 A CA -0.660 51.410 52.037 0.054 0.000 0.812 109 A CB 0.267 19.381 19.000 0.189 0.000 1.064 109 A HN 0.928 nan 8.150 nan 0.000 0.489 110 C N 2.861 122.101 119.300 -0.101 0.000 2.344 110 C HA 0.649 5.109 4.460 -0.000 0.000 0.326 110 C C 0.217 174.978 174.990 -0.382 0.000 1.201 110 C CA -0.396 58.463 59.018 -0.265 0.000 1.410 110 C CB -0.734 26.784 27.740 -0.369 0.000 2.070 110 C HN 0.909 nan 8.230 nan 0.000 0.445 111 M N 2.592 122.112 119.600 -0.133 0.000 2.852 111 M HA 0.718 5.198 4.480 -0.000 0.000 0.301 111 M C -0.542 175.865 176.300 0.179 0.000 1.229 111 M CA -0.709 54.634 55.300 0.073 0.000 0.832 111 M CB 1.602 34.336 32.600 0.224 0.000 1.726 111 M HN 0.460 nan 8.290 nan 0.000 0.497 112 M N 1.327 121.049 119.600 0.203 0.000 2.149 112 M HA 0.394 4.874 4.480 -0.000 0.000 0.273 112 M C -1.310 174.935 176.300 -0.092 0.000 0.972 112 M CA -0.259 55.097 55.300 0.093 0.000 0.984 112 M CB 1.559 34.241 32.600 0.136 0.000 1.699 112 M HN 0.655 nan 8.290 nan 0.000 0.462 113 S N 1.890 117.364 115.700 -0.377 0.000 2.690 113 S HA 0.686 5.156 4.470 -0.000 0.000 0.291 113 S C 0.454 174.860 174.600 -0.323 0.000 1.138 113 S CA -0.228 57.534 58.200 -0.731 0.000 1.013 113 S CB 1.392 63.541 63.200 -1.751 0.000 1.053 113 S HN 0.738 nan 8.310 nan 0.000 0.539 114 S N -0.041 115.526 115.700 -0.222 0.000 2.593 114 S HA 0.067 4.537 4.470 -0.000 0.000 0.217 114 S C 1.069 175.578 174.600 -0.151 0.000 0.966 114 S CA 0.212 58.340 58.200 -0.120 0.000 0.914 114 S CB -0.523 62.650 63.200 -0.044 0.000 0.776 114 S HN 0.909 nan 8.310 nan 0.000 0.523 115 E N -0.539 119.509 120.200 -0.254 0.000 2.571 115 E HA 0.115 4.465 4.350 -0.000 0.000 0.222 115 E C 0.572 176.895 176.600 -0.462 0.000 0.904 115 E CA -0.100 56.096 56.400 -0.340 0.000 1.157 115 E CB -0.245 29.207 29.700 -0.412 0.000 1.158 115 E HN 0.589 nan 8.360 nan 0.000 0.540 116 Y N 1.578 121.774 120.300 -0.174 0.000 2.535 116 Y HA 0.327 4.877 4.550 -0.000 0.000 0.266 116 Y C 1.448 177.271 175.900 -0.128 0.000 1.088 116 Y CA 0.387 58.399 58.100 -0.147 0.000 1.285 116 Y CB 1.226 39.584 38.460 -0.170 0.000 1.166 116 Y HN 0.242 nan 8.280 nan 0.000 0.525 117 G N 0.661 109.445 108.800 -0.027 0.000 2.615 117 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 117 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 117 G C -0.328 174.565 174.900 -0.012 0.000 1.339 117 G CA -0.505 44.580 45.100 -0.025 0.000 0.884 117 G HN 0.488 nan 8.290 nan 0.000 0.559 118 S N -0.328 115.384 115.700 0.019 0.000 2.580 118 S HA 0.703 5.173 4.470 -0.000 0.000 0.274 118 S C 0.375 175.004 174.600 0.050 0.000 1.329 118 S CA 0.531 58.774 58.200 0.071 0.000 1.036 118 S CB 1.117 64.403 63.200 0.144 0.000 0.919 118 S HN 2.045 nan 8.310 nan 0.000 0.515 119 I N -1.600 119.002 120.570 0.053 0.000 3.102 119 I HA 0.704 4.874 4.170 -0.000 0.000 0.310 119 I C -1.736 174.394 176.117 0.022 0.000 1.246 119 I CA -1.732 59.596 61.300 0.047 0.000 0.979 119 I CB 1.957 39.982 38.000 0.042 0.000 1.267 119 I HN 0.629 nan 8.210 nan 0.000 0.451 120 I N 3.012 123.582 120.570 -0.000 0.000 2.468 120 I HA 0.659 4.829 4.170 -0.000 0.000 0.285 120 I C 0.030 175.880 176.117 -0.444 0.000 1.039 120 I CA -0.649 60.509 61.300 -0.238 0.000 1.074 120 I CB 1.870 39.694 38.000 -0.292 0.000 1.228 120 I HN 0.781 nan 8.210 nan 0.000 0.436 121 A N 6.478 128.988 122.820 -0.517 0.000 2.309 121 A HA 0.806 5.126 4.320 -0.000 0.000 0.298 121 A C -1.005 176.063 177.584 -0.860 0.000 1.165 121 A CA -0.125 51.446 52.037 -0.776 0.000 0.821 121 A CB 0.211 18.825 19.000 -0.643 0.000 1.102 121 A HN 0.557 nan 8.150 nan 0.000 0.500 122 F N 1.575 121.110 119.950 -0.692 0.000 2.449 122 F HA 0.533 5.060 4.527 -0.000 0.000 0.342 122 F C -0.463 174.807 175.800 -0.883 0.000 1.127 122 F CA -0.295 57.375 58.000 -0.549 0.000 0.975 122 F CB 1.416 40.072 39.000 -0.573 0.000 1.146 122 F HN 0.456 nan 8.300 nan 0.000 0.444 123 F N 1.352 121.245 119.950 -0.096 0.000 2.397 123 F HA 0.251 4.778 4.527 -0.000 0.000 0.331 123 F C 0.494 176.453 175.800 0.265 0.000 1.090 123 F CA -0.852 57.149 58.000 0.003 0.000 1.065 123 F CB 0.810 39.834 39.000 0.040 0.000 1.184 123 F HN 0.367 nan 8.300 nan 0.000 0.499 124 D N 1.810 122.515 120.400 0.509 0.000 2.317 124 D HA 0.085 4.725 4.640 -0.000 0.000 0.252 124 D C 0.972 177.240 176.300 -0.053 0.000 1.174 124 D CA 0.022 54.155 54.000 0.222 0.000 0.866 124 D CB 1.686 42.504 40.800 0.029 0.000 1.127 124 D HN 0.326 nan 8.370 nan 0.000 0.467 125 V N 5.362 125.291 119.914 0.026 0.000 2.469 125 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 125 V C 2.427 178.503 176.094 -0.029 0.000 1.064 125 V CA 1.635 63.983 62.300 0.079 0.000 1.066 125 V CB -0.478 31.462 31.823 0.195 0.000 0.667 125 V HN 0.528 nan 8.190 nan 0.000 0.461 126 R N 0.439 120.884 120.500 -0.092 0.000 2.117 126 R HA -0.159 4.180 4.340 -0.000 0.000 0.243 126 R C 2.345 178.588 176.300 -0.096 0.000 1.143 126 R CA 2.045 58.083 56.100 -0.104 0.000 0.968 126 R CB -1.389 28.848 30.300 -0.106 0.000 0.863 126 R HN 0.616 nan 8.270 nan 0.000 0.444 127 T N 0.450 114.902 114.554 -0.169 0.000 2.737 127 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 127 T C 1.352 175.989 174.700 -0.105 0.000 1.040 127 T CA 1.504 63.500 62.100 -0.174 0.000 1.142 127 T CB -0.333 68.375 68.868 -0.265 0.000 0.861 127 T HN 0.063 nan 8.240 nan 0.000 0.456 128 F N 2.146 122.121 119.950 0.042 0.000 2.186 128 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 128 F C 2.832 178.612 175.800 -0.034 0.000 1.090 128 F CA 0.811 58.808 58.000 -0.005 0.000 1.307 128 F CB -1.042 37.948 39.000 -0.017 0.000 1.019 128 F HN 0.220 nan 8.300 nan 0.000 0.489 129 S N -0.983 114.788 115.700 0.119 0.000 2.562 129 S HA -0.025 4.445 4.470 -0.000 0.000 0.221 129 S C 0.773 175.378 174.600 0.009 0.000 0.975 129 S CA -0.078 58.145 58.200 0.037 0.000 0.918 129 S CB -0.718 62.478 63.200 -0.006 0.000 0.772 129 S HN 0.234 nan 8.310 nan 0.000 0.531 130 N N 2.461 121.166 118.700 0.009 0.000 2.469 130 N HA 0.164 4.904 4.740 -0.000 0.000 0.239 130 N C 0.686 176.200 175.510 0.008 0.000 1.053 130 N CA -0.163 52.885 53.050 -0.003 0.000 0.937 130 N CB 0.700 39.178 38.487 -0.016 0.000 1.163 130 N HN 0.381 nan 8.380 nan 0.000 0.509 131 E N 2.472 122.674 120.200 0.004 0.000 2.038 131 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 131 E C 1.003 177.608 176.600 0.008 0.000 1.000 131 E CA 1.477 57.880 56.400 0.005 0.000 0.803 131 E CB -0.119 29.580 29.700 -0.000 0.000 0.750 131 E HN 0.708 nan 8.360 nan 0.000 0.448 132 A N 1.278 124.101 122.820 0.004 0.000 2.276 132 A HA -0.115 4.205 4.320 -0.000 0.000 0.205 132 A C 0.613 178.204 177.584 0.011 0.000 1.234 132 A CA 0.711 52.751 52.037 0.006 0.000 0.797 132 A CB -0.237 18.764 19.000 0.002 0.000 0.769 132 A HN -0.002 nan 8.150 nan 0.000 0.491 133 K N 0.063 120.473 120.400 0.017 0.000 2.540 133 K HA 0.230 4.550 4.320 -0.000 0.000 0.218 133 K C 0.238 176.861 176.600 0.039 0.000 1.017 133 K CA -0.260 56.044 56.287 0.027 0.000 1.029 133 K CB 0.805 33.320 32.500 0.025 0.000 1.348 133 K HN 0.414 nan 8.250 nan 0.000 0.508 134 Q N 0.833 120.654 119.800 0.035 0.000 2.046 134 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 134 Q C -0.020 176.013 176.000 0.054 0.000 0.975 134 Q CA 1.329 57.154 55.803 0.037 0.000 0.836 134 Q CB 0.264 29.017 28.738 0.026 0.000 0.896 134 Q HN 0.511 nan 8.270 nan 0.000 0.428 135 Q N 1.618 121.454 119.800 0.060 0.000 2.295 135 Q HA 0.152 4.492 4.340 -0.000 0.000 0.259 135 Q C -0.728 175.339 176.000 0.112 0.000 0.976 135 Q CA 0.123 55.976 55.803 0.082 0.000 0.923 135 Q CB 0.564 29.345 28.738 0.073 0.000 1.185 135 Q HN -0.172 nan 8.270 nan 0.000 0.410 136 K N 4.152 124.651 120.400 0.165 0.000 2.291 136 K HA 0.292 4.611 4.320 -0.000 0.000 0.242 136 K C -0.198 176.599 176.600 0.328 0.000 1.098 136 K CA -0.166 56.255 56.287 0.223 0.000 1.036 136 K CB 0.622 33.315 32.500 0.321 0.000 1.655 136 K HN 0.479 nan 8.250 nan 0.000 0.432 137 R N 1.811 122.447 120.500 0.225 0.000 2.543 137 R HA 0.356 4.695 4.340 -0.000 0.000 0.268 137 R C -2.064 174.255 176.300 0.031 0.000 1.067 137 R CA -1.630 54.584 56.100 0.189 0.000 1.142 137 R CB 0.199 30.570 30.300 0.118 0.000 1.110 137 R HN 0.263 nan 8.270 nan 0.000 0.549 138 P HA 0.096 nan 4.420 nan 0.000 0.278 138 P C -0.356 176.742 177.300 -0.338 0.000 1.258 138 P CA -0.341 62.266 63.100 -0.821 0.000 0.811 138 P CB 0.454 31.239 31.700 -1.525 0.000 1.063 139 F N -1.244 118.567 119.950 -0.231 0.000 2.717 139 F HA 0.690 5.217 4.527 -0.000 0.000 0.295 139 F C 0.319 176.107 175.800 -0.020 0.000 1.117 139 F CA -0.532 57.423 58.000 -0.076 0.000 1.361 139 F CB -0.217 38.751 39.000 -0.053 0.000 1.112 139 F HN 0.372 nan 8.300 nan 0.000 0.594 140 A N -0.504 121.994 122.820 -0.537 0.000 2.574 140 A HA 0.663 4.983 4.320 -0.000 0.000 0.297 140 A C -1.892 175.531 177.584 -0.268 0.000 1.062 140 A CA -0.644 51.278 52.037 -0.192 0.000 0.686 140 A CB 0.560 19.474 19.000 -0.144 0.000 1.285 140 A HN 0.229 nan 8.150 nan 0.000 0.403 141 Y N -0.377 119.939 120.300 0.027 0.000 2.631 141 Y HA 0.694 5.243 4.550 -0.000 0.000 0.328 141 Y C 0.187 176.236 175.900 0.249 0.000 1.118 141 Y CA -0.116 58.026 58.100 0.071 0.000 1.206 141 Y CB 1.984 40.406 38.460 -0.063 0.000 1.337 141 Y HN 0.860 nan 8.280 nan 0.000 0.515 142 H N 0.222 119.452 119.070 0.267 0.000 3.239 142 H HA 0.387 4.943 4.556 -0.000 0.000 0.320 142 H C -1.619 173.775 175.328 0.111 0.000 1.074 142 H CA -1.225 54.945 56.048 0.204 0.000 1.553 142 H CB 0.437 30.381 29.762 0.304 0.000 1.752 142 H HN 0.305 nan 8.280 nan 0.000 0.513 143 K N 5.196 125.448 120.400 -0.247 0.000 2.336 143 K HA 0.110 4.430 4.320 -0.000 0.000 0.290 143 K C 0.799 177.183 176.600 -0.361 0.000 1.067 143 K CA -0.005 56.149 56.287 -0.222 0.000 0.962 143 K CB 0.152 32.566 32.500 -0.143 0.000 1.008 143 K HN 0.692 nan 8.250 nan 0.000 0.467 144 L N 3.194 124.299 121.223 -0.196 0.000 2.465 144 L HA -0.015 4.325 4.340 -0.000 0.000 0.224 144 L C 0.288 177.120 176.870 -0.064 0.000 1.145 144 L CA 0.350 55.127 54.840 -0.105 0.000 0.834 144 L CB -0.305 41.776 42.059 0.036 0.000 0.944 144 L HN 0.716 nan 8.230 nan 0.000 0.451 145 L N -1.256 119.931 121.223 -0.061 0.000 4.192 145 L HA -0.245 4.095 4.340 -0.000 0.000 0.403 145 L C -0.293 176.565 176.870 -0.019 0.000 1.163 145 L CA 0.585 55.403 54.840 -0.037 0.000 0.937 145 L CB -1.957 40.077 42.059 -0.043 0.000 2.134 145 L HN 0.308 nan 8.230 nan 0.000 0.754 146 K N -0.422 119.971 120.400 -0.013 0.000 2.532 146 K HA 0.455 4.775 4.320 -0.000 0.000 0.265 146 K C -0.106 176.487 176.600 -0.012 0.000 0.948 146 K CA -0.536 55.744 56.287 -0.012 0.000 0.842 146 K CB 2.050 34.544 32.500 -0.009 0.000 1.392 146 K HN 0.021 nan 8.250 nan 0.000 0.436 147 D N 1.045 121.433 120.400 -0.020 0.000 2.166 147 D HA 0.054 4.694 4.640 -0.000 0.000 0.295 147 D C 1.450 177.732 176.300 -0.031 0.000 1.145 147 D CA 0.319 54.302 54.000 -0.028 0.000 0.901 147 D CB -0.752 40.028 40.800 -0.033 0.000 0.957 147 D HN 0.422 nan 8.370 nan 0.000 0.301 148 A N 0.008 122.804 122.820 -0.040 0.000 1.917 148 A HA -0.019 4.300 4.320 -0.000 0.000 0.219 148 A C 2.346 179.899 177.584 -0.051 0.000 1.182 148 A CA 2.686 54.692 52.037 -0.053 0.000 0.633 148 A CB -1.887 17.084 19.000 -0.049 0.000 0.819 148 A HN 0.542 nan 8.150 nan 0.000 0.448 149 G N -0.631 108.147 108.800 -0.037 0.000 2.545 149 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.222 149 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.222 149 G C 1.391 176.277 174.900 -0.025 0.000 1.126 149 G CA 1.325 46.407 45.100 -0.031 0.000 0.754 149 G HN 0.879 nan 8.290 nan 0.000 0.583 150 G N -0.407 108.384 108.800 -0.015 0.000 2.920 150 G HA2 0.159 4.119 3.960 -0.000 0.000 0.208 150 G HA3 0.159 4.119 3.960 -0.000 0.000 0.208 150 G C 0.850 175.769 174.900 0.032 0.000 1.159 150 G CA -0.389 44.717 45.100 0.011 0.000 0.784 150 G HN 0.266 nan 8.290 nan 0.000 0.535 151 M N 1.626 121.208 119.600 -0.031 0.000 2.323 151 M HA -0.037 4.443 4.480 -0.000 0.000 0.386 151 M C 0.134 176.468 176.300 0.056 0.000 1.525 151 M CA 0.564 55.796 55.300 -0.113 0.000 0.914 151 M CB 0.631 33.080 32.600 -0.251 0.000 2.042 151 M HN -0.189 nan 8.290 nan 0.000 0.483 152 V N 7.611 127.740 119.914 0.358 0.000 2.377 152 V HA -0.075 4.044 4.120 -0.000 0.000 0.254 152 V C 1.589 177.786 176.094 0.172 0.000 1.060 152 V CA 0.270 62.697 62.300 0.212 0.000 1.068 152 V CB -0.738 31.157 31.823 0.120 0.000 1.113 152 V HN 0.825 nan 8.190 nan 0.000 0.484 153 I N -0.097 120.512 120.570 0.065 0.000 3.059 153 I HA 0.328 4.498 4.170 -0.000 0.000 0.270 153 I C 0.322 176.475 176.117 0.061 0.000 1.238 153 I CA 0.790 62.118 61.300 0.047 0.000 1.478 153 I CB 0.382 38.369 38.000 -0.021 0.000 1.097 153 I HN 0.487 nan 8.210 nan 0.000 0.455 154 D N 1.186 121.602 120.400 0.027 0.000 2.726 154 D HA 0.438 5.078 4.640 -0.000 0.000 0.203 154 D C -1.446 174.815 176.300 -0.065 0.000 1.297 154 D CA -0.239 53.791 54.000 0.050 0.000 0.863 154 D CB 1.880 42.702 40.800 0.037 0.000 1.669 154 D HN 0.266 nan 8.370 nan 0.000 0.561 155 M N 2.778 122.308 119.600 -0.116 0.000 2.322 155 M HA 0.531 5.011 4.480 -0.000 0.000 0.286 155 M C -2.030 174.304 176.300 0.057 0.000 1.111 155 M CA -0.430 54.774 55.300 -0.160 0.000 0.941 155 M CB 1.733 34.109 32.600 -0.372 0.000 1.671 155 M HN 0.188 nan 8.290 nan 0.000 0.470 156 K N 3.439 123.890 120.400 0.086 0.000 2.501 156 K HA 0.487 4.807 4.320 -0.000 0.000 0.252 156 K C -2.248 174.562 176.600 0.351 0.000 0.934 156 K CA -0.345 56.117 56.287 0.291 0.000 0.797 156 K CB 2.097 34.776 32.500 0.299 0.000 1.270 156 K HN 0.607 nan 8.250 nan 0.000 0.431 157 W N 2.579 124.084 121.300 0.342 0.000 2.351 157 W HA 0.290 4.950 4.660 -0.000 0.000 0.311 157 W C 0.764 177.273 176.519 -0.017 0.000 1.168 157 W CA -0.304 57.169 57.345 0.213 0.000 1.200 157 W CB 0.688 30.213 29.460 0.108 0.000 1.221 157 W HN 0.433 nan 8.180 nan 0.000 0.519 158 N N 4.894 123.399 118.700 -0.324 0.000 2.292 158 N HA -0.100 4.640 4.740 -0.000 0.000 0.258 158 N C -1.247 174.032 175.510 -0.385 0.000 1.261 158 N CA -0.067 52.319 53.050 -1.107 0.000 0.845 158 N CB 1.240 39.014 38.487 -1.188 0.000 1.064 158 N HN 0.146 nan 8.380 nan 0.000 0.471 159 P HA -0.048 nan 4.420 nan 0.000 0.223 159 P C 0.719 177.943 177.300 -0.126 0.000 1.151 159 P CA 1.379 64.407 63.100 -0.121 0.000 0.787 159 P CB 0.194 31.851 31.700 -0.071 0.000 0.788 160 T N -5.890 108.554 114.554 -0.184 0.000 3.041 160 T HA 0.206 4.556 4.350 -0.000 0.000 0.276 160 T C 0.306 174.925 174.700 -0.135 0.000 0.948 160 T CA -0.092 61.926 62.100 -0.137 0.000 0.885 160 T CB -0.261 68.529 68.868 -0.128 0.000 1.175 160 T HN -0.196 nan 8.240 nan 0.000 0.529 161 V N 4.368 124.171 119.914 -0.184 0.000 2.250 161 V HA 0.346 4.466 4.120 -0.000 0.000 0.268 161 V C -1.551 174.505 176.094 -0.063 0.000 1.043 161 V CA -1.835 60.380 62.300 -0.143 0.000 0.814 161 V CB 1.235 32.931 31.823 -0.211 0.000 1.072 161 V HN 0.116 nan 8.190 nan 0.000 0.451 162 P HA -0.180 nan 4.420 nan 0.000 0.216 162 P C 1.789 179.207 177.300 0.197 0.000 1.150 162 P CA 1.742 64.889 63.100 0.078 0.000 0.843 162 P CB 0.212 31.922 31.700 0.017 0.000 0.787 163 S N -1.988 113.776 115.700 0.105 0.000 2.474 163 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 163 S C 0.998 175.658 174.600 0.100 0.000 0.997 163 S CA 0.147 58.419 58.200 0.120 0.000 0.949 163 S CB -0.931 62.290 63.200 0.034 0.000 0.766 163 S HN 0.087 nan 8.310 nan 0.000 0.517 164 M N 1.799 121.430 119.600 0.052 0.000 2.149 164 M HA 0.637 5.116 4.480 -0.000 0.000 0.342 164 M C -1.194 175.040 176.300 -0.110 0.000 1.068 164 M CA -0.492 54.777 55.300 -0.051 0.000 0.991 164 M CB 1.851 34.389 32.600 -0.103 0.000 1.596 164 M HN 0.086 nan 8.290 nan 0.000 0.439 165 V N 4.223 123.986 119.914 -0.252 0.000 2.962 165 V HA 0.960 5.080 4.120 -0.000 0.000 0.313 165 V C -1.356 174.682 176.094 -0.094 0.000 1.099 165 V CA -0.474 61.585 62.300 -0.402 0.000 0.971 165 V CB 2.238 33.139 31.823 -1.536 0.000 1.028 165 V HN 0.894 nan 8.190 nan 0.000 0.430 166 A N 5.395 128.217 122.820 0.004 0.000 2.360 166 A HA 0.769 5.089 4.320 -0.000 0.000 0.309 166 A C -0.954 176.549 177.584 -0.135 0.000 1.311 166 A CA -0.426 51.572 52.037 -0.065 0.000 0.805 166 A CB 0.890 19.756 19.000 -0.224 0.000 1.144 166 A HN 0.936 nan 8.150 nan 0.000 0.486 167 V N 0.985 120.815 119.914 -0.140 0.000 2.612 167 V HA 0.684 4.804 4.120 -0.000 0.000 0.301 167 V C 0.153 176.187 176.094 -0.099 0.000 1.046 167 V CA -0.654 61.572 62.300 -0.124 0.000 0.946 167 V CB 1.261 33.024 31.823 -0.101 0.000 1.003 167 V HN 1.155 nan 8.190 nan 0.000 0.459 168 C N 6.013 125.263 119.300 -0.083 0.000 2.811 168 C HA 0.747 5.207 4.460 -0.000 0.000 0.352 168 C C -1.081 173.885 174.990 -0.040 0.000 1.098 168 C CA -0.505 58.473 59.018 -0.068 0.000 1.295 168 C CB 0.050 27.744 27.740 -0.077 0.000 1.758 168 C HN 0.901 nan 8.230 nan 0.000 0.488 169 L N 5.302 126.507 121.223 -0.030 0.000 2.322 169 L HA 0.655 4.994 4.340 -0.000 0.000 0.269 169 L C 1.665 178.522 176.870 -0.022 0.000 1.012 169 L CA -0.204 54.629 54.840 -0.012 0.000 0.815 169 L CB 1.425 43.481 42.059 -0.006 0.000 1.295 169 L HN 0.891 nan 8.230 nan 0.000 0.438 170 A N 1.200 124.007 122.820 -0.022 0.000 1.954 170 A HA -0.278 4.042 4.320 -0.000 0.000 0.222 170 A C 1.593 179.157 177.584 -0.033 0.000 1.199 170 A CA 2.474 54.489 52.037 -0.036 0.000 0.657 170 A CB -0.730 18.241 19.000 -0.050 0.000 0.823 170 A HN 0.966 nan 8.150 nan 0.000 0.463 171 D N -2.623 117.760 120.400 -0.028 0.000 2.340 171 D HA 0.277 4.917 4.640 -0.000 0.000 0.220 171 D C 1.167 177.450 176.300 -0.027 0.000 1.039 171 D CA 1.178 55.161 54.000 -0.027 0.000 0.866 171 D CB -0.400 40.385 40.800 -0.024 0.000 0.913 171 D HN 1.039 nan 8.370 nan 0.000 0.523 172 G N 0.196 108.978 108.800 -0.030 0.000 2.184 172 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.206 172 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.206 172 G C 0.410 175.289 174.900 -0.036 0.000 0.995 172 G CA 0.265 45.347 45.100 -0.031 0.000 0.651 172 G HN 0.706 nan 8.290 nan 0.000 0.511 173 S N -0.375 115.303 115.700 -0.036 0.000 2.713 173 S HA 0.863 5.332 4.470 -0.000 0.000 0.277 173 S C -0.032 174.535 174.600 -0.056 0.000 1.168 173 S CA -0.054 58.119 58.200 -0.045 0.000 0.994 173 S CB 2.631 65.812 63.200 -0.032 0.000 1.054 173 S HN 1.499 nan 8.310 nan 0.000 0.555 174 I N -1.005 119.522 120.570 -0.072 0.000 2.828 174 I HA 0.654 4.824 4.170 -0.000 0.000 0.295 174 I C -1.720 174.341 176.117 -0.093 0.000 1.459 174 I CA -0.711 60.531 61.300 -0.095 0.000 1.015 174 I CB 1.632 39.545 38.000 -0.145 0.000 1.345 174 I HN 1.083 nan 8.210 nan 0.000 0.449 175 A N 5.654 128.420 122.820 -0.090 0.000 2.572 175 A HA 0.813 5.133 4.320 -0.000 0.000 0.295 175 A C -1.895 175.629 177.584 -0.099 0.000 1.072 175 A CA -0.550 51.440 52.037 -0.079 0.000 0.691 175 A CB 1.958 20.939 19.000 -0.031 0.000 1.291 175 A HN 0.465 nan 8.150 nan 0.000 0.404 176 V N 1.793 121.658 119.914 -0.082 0.000 2.417 176 V HA 0.570 4.690 4.120 -0.000 0.000 0.291 176 V C -0.266 175.787 176.094 -0.069 0.000 1.024 176 V CA -0.380 61.888 62.300 -0.052 0.000 0.861 176 V CB 1.104 32.926 31.823 -0.001 0.000 0.985 176 V HN 0.740 nan 8.190 nan 0.000 0.436 177 L N 3.681 124.841 121.223 -0.106 0.000 2.333 177 L HA 0.631 4.971 4.340 -0.000 0.000 0.269 177 L C -0.378 176.405 176.870 -0.146 0.000 1.010 177 L CA -0.521 54.215 54.840 -0.172 0.000 0.818 177 L CB 2.328 44.216 42.059 -0.285 0.000 1.306 177 L HN 0.650 nan 8.230 nan 0.000 0.430 178 Q N 1.407 121.127 119.800 -0.135 0.000 2.333 178 Q HA 0.575 4.915 4.340 -0.000 0.000 0.267 178 Q C -1.763 174.156 176.000 -0.135 0.000 1.012 178 Q CA -0.536 55.208 55.803 -0.098 0.000 0.824 178 Q CB 2.568 31.275 28.738 -0.052 0.000 1.290 178 Q HN 0.422 nan 8.270 nan 0.000 0.449 179 V N 4.043 123.905 119.914 -0.086 0.000 2.419 179 V HA 0.266 4.386 4.120 -0.000 0.000 0.287 179 V C 0.393 176.504 176.094 0.029 0.000 1.017 179 V CA -0.159 62.089 62.300 -0.086 0.000 0.844 179 V CB 1.256 33.032 31.823 -0.077 0.000 1.011 179 V HN 1.073 nan 8.190 nan 0.000 0.429 180 T N 0.920 115.475 114.554 0.002 0.000 3.066 180 T HA 0.283 4.632 4.350 -0.000 0.000 0.176 180 T C 0.869 175.521 174.700 -0.080 0.000 0.826 180 T CA 0.031 62.117 62.100 -0.024 0.000 1.280 180 T CB 0.468 69.318 68.868 -0.030 0.000 2.214 180 T HN 0.416 nan 8.240 nan 0.000 0.399 181 E N 1.544 121.695 120.200 -0.082 0.000 2.481 181 E HA 0.269 4.618 4.350 -0.000 0.000 0.198 181 E C 0.075 176.690 176.600 0.025 0.000 1.027 181 E CA 0.210 56.528 56.400 -0.136 0.000 0.900 181 E CB 0.507 30.139 29.700 -0.115 0.000 0.993 181 E HN 0.735 nan 8.360 nan 0.000 0.482 182 T N -2.668 111.928 114.554 0.069 0.000 2.665 182 T HA 0.406 4.756 4.350 -0.000 0.000 0.303 182 T C -0.654 174.049 174.700 0.004 0.000 1.334 182 T CA -0.814 61.339 62.100 0.088 0.000 1.011 182 T CB 1.645 70.544 68.868 0.051 0.000 1.573 182 T HN -0.180 nan 8.240 nan 0.000 0.492 183 V N 1.166 121.063 119.914 -0.029 0.000 2.495 183 V HA 0.587 4.707 4.120 -0.000 0.000 0.298 183 V C -0.484 175.584 176.094 -0.045 0.000 1.031 183 V CA -0.758 61.477 62.300 -0.109 0.000 0.871 183 V CB 1.476 33.236 31.823 -0.105 0.000 0.988 183 V HN 0.756 nan 8.190 nan 0.000 0.432 184 K N 3.261 123.619 120.400 -0.070 0.000 2.345 184 K HA 0.594 4.913 4.320 -0.000 0.000 0.255 184 K C -1.087 175.483 176.600 -0.049 0.000 0.934 184 K CA -0.825 55.442 56.287 -0.033 0.000 0.801 184 K CB 2.602 35.087 32.500 -0.024 0.000 1.137 184 K HN 0.415 nan 8.250 nan 0.000 0.424 185 V N 3.469 123.379 119.914 -0.007 0.000 2.415 185 V HA -0.061 4.059 4.120 -0.000 0.000 0.267 185 V C 0.963 177.052 176.094 -0.009 0.000 1.042 185 V CA -0.044 62.252 62.300 -0.007 0.000 1.000 185 V CB 0.217 32.066 31.823 0.043 0.000 1.015 185 V HN 1.004 nan 8.190 nan 0.000 0.478 186 C N 3.798 123.086 119.300 -0.020 0.000 2.507 186 C HA 0.574 5.034 4.460 -0.000 0.000 0.280 186 C C 1.122 176.110 174.990 -0.004 0.000 1.345 186 C CA 0.451 59.466 59.018 -0.005 0.000 1.736 186 C CB -0.700 27.043 27.740 0.004 0.000 2.060 186 C HN 0.965 nan 8.230 nan 0.000 0.498 187 A N -0.184 122.627 122.820 -0.016 0.000 2.590 187 A HA 0.599 4.919 4.320 -0.000 0.000 0.296 187 A C -0.691 176.865 177.584 -0.048 0.000 1.050 187 A CA 0.175 52.195 52.037 -0.027 0.000 0.697 187 A CB 0.480 19.462 19.000 -0.030 0.000 1.277 187 A HN 0.445 nan 8.150 nan 0.000 0.411 188 T N -0.081 114.444 114.554 -0.050 0.000 3.109 188 T HA 0.637 4.987 4.350 -0.000 0.000 0.311 188 T C -0.994 173.666 174.700 -0.067 0.000 1.011 188 T CA -0.403 61.665 62.100 -0.053 0.000 1.026 188 T CB 0.572 69.430 68.868 -0.018 0.000 1.047 188 T HN 0.693 nan 8.240 nan 0.000 0.448 189 L N 4.840 126.004 121.223 -0.097 0.000 2.317 189 L HA 0.608 4.948 4.340 -0.000 0.000 0.281 189 L C -1.977 174.854 176.870 -0.064 0.000 1.024 189 L CA -2.501 52.282 54.840 -0.095 0.000 0.810 189 L CB 2.313 44.275 42.059 -0.162 0.000 1.240 189 L HN 0.507 nan 8.230 nan 0.000 0.427 190 P HA 0.090 nan 4.420 nan 0.000 0.276 190 P C 0.454 177.736 177.300 -0.030 0.000 1.261 190 P CA -0.477 62.606 63.100 -0.030 0.000 0.800 190 P CB 0.952 32.640 31.700 -0.020 0.000 1.066 191 S N -0.201 115.484 115.700 -0.025 0.000 2.407 191 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 191 S C 1.697 176.284 174.600 -0.021 0.000 1.036 191 S CA 2.213 60.399 58.200 -0.024 0.000 1.013 191 S CB -2.263 60.924 63.200 -0.021 0.000 0.820 191 S HN 0.708 nan 8.310 nan 0.000 0.476 192 T N -0.713 113.831 114.554 -0.018 0.000 3.098 192 T HA 0.111 4.461 4.350 -0.000 0.000 0.266 192 T C 1.507 176.201 174.700 -0.010 0.000 1.145 192 T CA 0.768 62.860 62.100 -0.013 0.000 1.092 192 T CB -0.656 68.206 68.868 -0.010 0.000 0.908 192 T HN 0.281 nan 8.240 nan 0.000 0.526 193 V N 0.931 120.837 119.914 -0.012 0.000 2.719 193 V HA 0.290 4.410 4.120 -0.000 0.000 0.252 193 V C 1.965 178.056 176.094 -0.005 0.000 1.065 193 V CA 0.606 62.904 62.300 -0.002 0.000 1.086 193 V CB -1.278 30.538 31.823 -0.012 0.000 0.700 193 V HN 0.844 nan 8.190 nan 0.000 0.467 194 A N -0.440 122.371 122.820 -0.016 0.000 2.914 194 A HA -0.147 4.173 4.320 -0.000 0.000 0.280 194 A C 0.293 177.866 177.584 -0.018 0.000 1.447 194 A CA 0.439 52.465 52.037 -0.019 0.000 0.759 194 A CB -2.260 16.729 19.000 -0.018 0.000 1.034 194 A HN 0.393 nan 8.150 nan 0.000 0.529 195 V N 0.983 120.883 119.914 -0.024 0.000 2.529 195 V HA 0.293 4.412 4.120 -0.000 0.000 0.292 195 V C 1.826 177.901 176.094 -0.030 0.000 1.028 195 V CA 1.209 63.494 62.300 -0.025 0.000 1.074 195 V CB 1.071 32.866 31.823 -0.046 0.000 0.958 195 V HN 1.186 nan 8.190 nan 0.000 0.481 196 T N -0.173 114.364 114.554 -0.027 0.000 2.990 196 T HA 0.259 4.609 4.350 -0.000 0.000 0.249 196 T C 0.489 175.166 174.700 -0.038 0.000 1.039 196 T CA 0.484 62.564 62.100 -0.034 0.000 1.036 196 T CB 0.306 69.155 68.868 -0.032 0.000 0.994 196 T HN 0.830 nan 8.240 nan 0.000 0.489 197 S N -0.918 114.764 115.700 -0.030 0.000 2.615 197 S HA 0.691 5.161 4.470 -0.000 0.000 0.268 197 S C -1.732 172.860 174.600 -0.014 0.000 1.146 197 S CA -0.806 57.382 58.200 -0.021 0.000 0.818 197 S CB 1.820 65.008 63.200 -0.019 0.000 1.111 197 S HN 0.274 nan 8.310 nan 0.000 0.465 198 V N -0.152 119.762 119.914 0.000 0.000 3.012 198 V HA 0.828 4.947 4.120 -0.000 0.000 0.307 198 V C -1.249 174.854 176.094 0.014 0.000 1.166 198 V CA -0.290 61.993 62.300 -0.028 0.000 0.974 198 V CB 1.823 33.590 31.823 -0.094 0.000 1.040 198 V HN 1.422 nan 8.190 nan 0.000 0.428 199 C N 4.075 123.377 119.300 0.003 0.000 3.046 199 C HA 0.528 4.987 4.460 -0.000 0.000 0.388 199 C C -1.215 173.846 174.990 0.120 0.000 1.041 199 C CA -1.090 57.985 59.018 0.095 0.000 1.241 199 C CB 0.707 28.583 27.740 0.227 0.000 1.638 199 C HN 0.948 nan 8.230 nan 0.000 0.539 200 W N 3.785 125.199 121.300 0.190 0.000 2.137 200 W HA 0.399 5.059 4.660 -0.000 0.000 0.344 200 W C 1.098 177.588 176.519 -0.049 0.000 1.286 200 W CA 0.238 57.636 57.345 0.090 0.000 1.240 200 W CB 0.718 30.194 29.460 0.026 0.000 1.141 200 W HN 0.864 nan 8.180 nan 0.000 0.579 201 S N 1.848 117.450 115.700 -0.163 0.000 2.584 201 S HA 0.107 4.577 4.470 -0.000 0.000 0.270 201 S C -1.764 172.577 174.600 -0.431 0.000 1.346 201 S CA -0.978 56.624 58.200 -0.997 0.000 1.018 201 S CB 0.859 63.291 63.200 -1.280 0.000 0.899 201 S HN 0.278 nan 8.310 nan 0.000 0.542 202 P HA -0.088 nan 4.420 nan 0.000 0.216 202 P C 0.595 177.793 177.300 -0.170 0.000 1.150 202 P CA 1.419 64.385 63.100 -0.223 0.000 0.843 202 P CB -0.022 31.551 31.700 -0.212 0.000 0.787 203 K N -1.863 118.408 120.400 -0.215 0.000 2.444 203 K HA 0.275 4.594 4.320 -0.000 0.000 0.193 203 K C 1.218 177.724 176.600 -0.156 0.000 1.024 203 K CA 0.570 56.762 56.287 -0.159 0.000 1.077 203 K CB -0.414 31.996 32.500 -0.149 0.000 0.833 203 K HN 0.074 nan 8.250 nan 0.000 0.517 204 G N 1.888 110.594 108.800 -0.157 0.000 2.168 204 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 204 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 204 G C 0.706 175.559 174.900 -0.079 0.000 0.997 204 G CA 0.851 45.843 45.100 -0.180 0.000 0.708 204 G HN 0.344 nan 8.290 nan 0.000 0.520 205 K N -0.728 119.646 120.400 -0.043 0.000 2.262 205 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 205 K C 1.426 178.097 176.600 0.119 0.000 1.049 205 K CA 0.968 57.260 56.287 0.009 0.000 0.979 205 K CB 0.154 32.629 32.500 -0.042 0.000 0.773 205 K HN 0.629 nan 8.250 nan 0.000 0.474 206 Q N -0.358 119.514 119.800 0.120 0.000 2.587 206 Q HA 0.473 4.813 4.340 -0.000 0.000 0.293 206 Q C -1.707 174.477 176.000 0.307 0.000 1.083 206 Q CA -1.100 54.840 55.803 0.227 0.000 0.792 206 Q CB 1.895 30.773 28.738 0.233 0.000 1.484 206 Q HN -0.138 nan 8.270 nan 0.000 0.446 207 L N 0.568 121.956 121.223 0.275 0.000 2.408 207 L HA 0.799 5.139 4.340 -0.000 0.000 0.268 207 L C -1.702 175.371 176.870 0.339 0.000 0.986 207 L CA -0.421 54.442 54.840 0.039 0.000 0.820 207 L CB 1.905 43.711 42.059 -0.421 0.000 1.303 207 L HN 0.773 nan 8.230 nan 0.000 0.411 208 A N 4.324 127.358 122.820 0.356 0.000 2.303 208 A HA 0.729 5.048 4.320 -0.000 0.000 0.320 208 A C -1.037 176.622 177.584 0.126 0.000 1.192 208 A CA -0.384 51.803 52.037 0.250 0.000 0.821 208 A CB 1.264 20.378 19.000 0.190 0.000 1.188 208 A HN 1.095 nan 8.150 nan 0.000 0.492 209 V N 1.407 121.393 119.914 0.121 0.000 2.444 209 V HA 0.866 4.986 4.120 -0.000 0.000 0.294 209 V C 0.271 176.391 176.094 0.044 0.000 1.022 209 V CA 0.095 62.442 62.300 0.079 0.000 0.850 209 V CB 1.017 32.903 31.823 0.105 0.000 0.992 209 V HN 1.224 nan 8.190 nan 0.000 0.426 210 G N 4.437 113.244 108.800 0.011 0.000 2.415 210 G HA2 0.597 4.557 3.960 -0.000 0.000 0.269 210 G HA3 0.597 4.557 3.960 -0.000 0.000 0.269 210 G C -0.488 174.410 174.900 -0.003 0.000 1.209 210 G CA -0.647 44.449 45.100 -0.006 0.000 0.835 210 G HN 0.891 nan 8.290 nan 0.000 0.534 211 K N 0.468 120.865 120.400 -0.004 0.000 2.261 211 K HA 0.292 4.612 4.320 -0.000 0.000 0.242 211 K C 0.754 177.343 176.600 -0.019 0.000 1.083 211 K CA -0.869 55.413 56.287 -0.008 0.000 0.880 211 K CB 1.811 34.311 32.500 -0.000 0.000 1.353 211 K HN 0.436 nan 8.250 nan 0.000 0.486 212 Q N 0.907 120.692 119.800 -0.025 0.000 2.269 212 Q HA -0.103 4.236 4.340 -0.000 0.000 0.201 212 Q C 1.464 177.435 176.000 -0.049 0.000 0.946 212 Q CA 1.531 57.314 55.803 -0.035 0.000 0.877 212 Q CB 0.086 28.804 28.738 -0.032 0.000 0.963 212 Q HN 0.573 nan 8.270 nan 0.000 0.472 213 N N -0.635 118.036 118.700 -0.048 0.000 2.364 213 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 213 N C 1.017 176.471 175.510 -0.094 0.000 1.022 213 N CA 1.616 54.628 53.050 -0.064 0.000 0.883 213 N CB -0.140 38.315 38.487 -0.054 0.000 0.965 213 N HN 0.327 nan 8.380 nan 0.000 0.438 214 G N -1.490 107.258 108.800 -0.087 0.000 2.205 214 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.180 214 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.180 214 G C 0.049 174.893 174.900 -0.094 0.000 1.004 214 G CA 0.223 45.248 45.100 -0.125 0.000 0.670 214 G HN 0.833 nan 8.290 nan 0.000 0.496 215 T N -1.504 113.009 114.554 -0.068 0.000 2.934 215 T HA 0.727 5.077 4.350 -0.000 0.000 0.283 215 T C -0.232 174.439 174.700 -0.048 0.000 1.005 215 T CA -0.552 61.508 62.100 -0.067 0.000 1.041 215 T CB 2.687 71.511 68.868 -0.073 0.000 1.042 215 T HN 0.746 nan 8.240 nan 0.000 0.505 216 V N 2.523 122.385 119.914 -0.087 0.000 2.357 216 V HA 0.473 4.593 4.120 -0.000 0.000 0.284 216 V C -0.049 175.949 176.094 -0.160 0.000 1.018 216 V CA -0.739 61.489 62.300 -0.120 0.000 0.841 216 V CB 1.341 33.038 31.823 -0.209 0.000 0.991 216 V HN 0.893 nan 8.190 nan 0.000 0.437 217 V N 5.049 124.899 119.914 -0.107 0.000 2.713 217 V HA 0.446 4.566 4.120 -0.000 0.000 0.307 217 V C -0.102 175.876 176.094 -0.193 0.000 1.052 217 V CA -0.622 61.564 62.300 -0.189 0.000 0.967 217 V CB 1.925 33.621 31.823 -0.212 0.000 1.019 217 V HN 0.875 nan 8.190 nan 0.000 0.459 218 Q N 1.981 121.616 119.800 -0.277 0.000 2.316 218 Q HA 0.558 4.898 4.340 -0.000 0.000 0.264 218 Q C -1.874 173.997 176.000 -0.214 0.000 0.987 218 Q CA -0.449 55.303 55.803 -0.084 0.000 0.852 218 Q CB 2.290 31.062 28.738 0.056 0.000 1.287 218 Q HN 0.674 nan 8.270 nan 0.000 0.448 219 Y N 0.764 121.141 120.300 0.128 0.000 2.499 219 Y HA 0.388 4.937 4.550 -0.000 0.000 0.347 219 Y C -0.107 175.861 175.900 0.113 0.000 0.987 219 Y CA -0.831 57.319 58.100 0.084 0.000 1.044 219 Y CB 1.363 39.837 38.460 0.024 0.000 1.245 219 Y HN 0.435 nan 8.280 nan 0.000 0.461 220 L N 4.290 125.673 121.223 0.267 0.000 2.452 220 L HA 0.153 4.493 4.340 -0.000 0.000 0.267 220 L C -1.441 175.554 176.870 0.208 0.000 1.188 220 L CA -1.513 53.453 54.840 0.209 0.000 0.821 220 L CB 0.429 42.581 42.059 0.155 0.000 1.102 220 L HN 0.485 nan 8.230 nan 0.000 0.470 221 P HA -0.154 nan 4.420 nan 0.000 0.221 221 P C 0.910 178.282 177.300 0.119 0.000 1.141 221 P CA 1.150 64.377 63.100 0.212 0.000 0.794 221 P CB -0.050 31.796 31.700 0.243 0.000 0.764 222 T N -3.962 110.653 114.554 0.102 0.000 3.278 222 T HA 0.231 4.581 4.350 -0.000 0.000 0.251 222 T C 0.757 175.490 174.700 0.055 0.000 1.039 222 T CA -0.365 61.774 62.100 0.065 0.000 0.935 222 T CB -1.193 67.713 68.868 0.064 0.000 1.034 222 T HN -0.023 nan 8.240 nan 0.000 0.575 223 L N -0.668 120.585 121.223 0.051 0.000 3.839 223 L HA -0.209 4.131 4.340 -0.000 0.000 0.416 223 L C 0.473 177.489 176.870 0.244 0.000 1.195 223 L CA 0.273 55.117 54.840 0.006 0.000 0.946 223 L CB -1.844 40.101 42.059 -0.190 0.000 1.891 223 L HN 0.539 nan 8.230 nan 0.000 0.963 224 Q N 1.286 121.245 119.800 0.265 0.000 2.267 224 Q HA 0.245 4.585 4.340 -0.000 0.000 0.255 224 Q C 0.380 176.528 176.000 0.247 0.000 0.923 224 Q CA -0.277 55.666 55.803 0.234 0.000 0.925 224 Q CB 1.073 29.889 28.738 0.129 0.000 1.195 224 Q HN 0.252 nan 8.270 nan 0.000 0.417 225 E N 3.511 123.780 120.200 0.116 0.000 2.290 225 E HA 0.010 4.360 4.350 -0.000 0.000 0.277 225 E C -0.228 176.297 176.600 -0.125 0.000 1.035 225 E CA -0.067 56.202 56.400 -0.217 0.000 0.873 225 E CB 0.679 30.284 29.700 -0.157 0.000 1.029 225 E HN 0.525 nan 8.360 nan 0.000 0.419 226 K N 3.343 123.648 120.400 -0.158 0.000 2.362 226 K HA 0.152 4.471 4.320 -0.000 0.000 0.203 226 K C 0.052 176.624 176.600 -0.046 0.000 1.198 226 K CA 0.390 56.651 56.287 -0.043 0.000 0.908 226 K CB 0.577 33.097 32.500 0.032 0.000 1.236 226 K HN 0.391 nan 8.250 nan 0.000 0.487 227 K N 0.908 121.255 120.400 -0.088 0.000 2.501 227 K HA 0.319 4.639 4.320 -0.000 0.000 0.252 227 K C -1.558 174.959 176.600 -0.138 0.000 0.934 227 K CA -0.423 55.822 56.287 -0.071 0.000 0.797 227 K CB 2.343 34.840 32.500 -0.005 0.000 1.270 227 K HN -0.263 nan 8.250 nan 0.000 0.431 228 V N 5.541 125.386 119.914 -0.115 0.000 2.384 228 V HA 0.407 4.527 4.120 -0.000 0.000 0.287 228 V C -0.132 175.894 176.094 -0.113 0.000 1.020 228 V CA -0.760 61.465 62.300 -0.125 0.000 0.850 228 V CB 1.270 33.036 31.823 -0.095 0.000 0.987 228 V HN 0.654 nan 8.190 nan 0.000 0.436 229 I N 8.352 128.832 120.570 -0.150 0.000 2.312 229 I HA 0.326 4.495 4.170 -0.000 0.000 0.291 229 I C -1.865 174.216 176.117 -0.062 0.000 1.031 229 I CA -1.719 59.507 61.300 -0.123 0.000 1.293 229 I CB 1.659 39.514 38.000 -0.242 0.000 1.403 229 I HN 0.422 nan 8.210 nan 0.000 0.484 230 P HA -0.022 nan 4.420 nan 0.000 0.274 230 P C -0.411 176.814 177.300 -0.125 0.000 1.256 230 P CA -0.558 62.513 63.100 -0.048 0.000 0.795 230 P CB 0.865 32.555 31.700 -0.017 0.000 1.038 231 C N 2.614 121.792 119.300 -0.203 0.000 2.566 231 C HA 0.277 4.737 4.460 -0.000 0.000 0.393 231 C C -2.067 172.608 174.990 -0.524 0.000 1.309 231 C CA -1.524 57.281 59.018 -0.356 0.000 1.801 231 C CB -1.430 26.135 27.740 -0.292 0.000 2.493 231 C HN 0.390 nan 8.230 nan 0.000 0.575 232 P HA 0.048 nan 4.420 nan 0.000 0.261 232 P C -1.854 174.875 177.300 -0.952 0.000 1.165 232 P CA -0.397 61.903 63.100 -1.333 0.000 0.759 232 P CB 0.103 30.731 31.700 -1.786 0.000 0.772 233 P HA -0.219 nan 4.420 nan 0.000 0.216 233 P C 1.118 178.214 177.300 -0.341 0.000 1.154 233 P CA 1.552 64.472 63.100 -0.300 0.000 0.865 233 P CB -0.492 31.174 31.700 -0.058 0.000 0.789 234 F N -3.429 116.343 119.950 -0.297 0.000 2.293 234 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 234 F C 0.809 176.396 175.800 -0.355 0.000 1.086 234 F CA -0.311 57.487 58.000 -0.336 0.000 1.375 234 F CB -2.256 36.500 39.000 -0.406 0.000 1.045 234 F HN -0.177 nan 8.300 nan 0.000 0.516 235 Y N 3.137 123.222 120.300 -0.357 0.000 2.544 235 Y HA 0.087 4.637 4.550 -0.000 0.000 0.330 235 Y C 1.054 176.870 175.900 -0.140 0.000 1.136 235 Y CA -1.043 56.923 58.100 -0.223 0.000 1.417 235 Y CB -0.199 38.041 38.460 -0.366 0.000 1.229 235 Y HN 0.128 nan 8.280 nan 0.000 0.532 236 E N 1.374 121.634 120.200 0.100 0.000 2.416 236 E HA 0.046 4.396 4.350 -0.000 0.000 0.254 236 E C 0.663 177.318 176.600 0.091 0.000 1.241 236 E CA 0.049 56.502 56.400 0.088 0.000 0.969 236 E CB 0.690 30.476 29.700 0.144 0.000 0.999 236 E HN 0.656 nan 8.360 nan 0.000 0.481 237 S N 0.951 116.692 115.700 0.068 0.000 2.336 237 S HA -0.188 4.282 4.470 -0.000 0.000 0.214 237 S C 1.499 176.115 174.600 0.026 0.000 1.032 237 S CA 1.399 59.615 58.200 0.026 0.000 1.001 237 S CB -0.366 62.838 63.200 0.006 0.000 0.953 237 S HN 0.684 nan 8.310 nan 0.000 0.430 238 D N 1.097 121.511 120.400 0.023 0.000 2.292 238 D HA -0.199 4.440 4.640 -0.000 0.000 0.205 238 D C 0.491 176.634 176.300 -0.262 0.000 0.994 238 D CA 1.196 55.123 54.000 -0.121 0.000 0.897 238 D CB -0.193 40.507 40.800 -0.166 0.000 0.907 238 D HN 0.534 nan 8.370 nan 0.000 0.467 239 H N -0.252 118.813 119.070 -0.009 0.000 2.421 239 H HA 0.239 4.795 4.556 -0.000 0.000 0.241 239 H C -2.035 173.267 175.328 -0.043 0.000 1.428 239 H CA -1.404 54.639 56.048 -0.008 0.000 1.136 239 H CB 0.319 30.097 29.762 0.027 0.000 1.612 239 H HN 0.296 nan 8.280 nan 0.000 0.537 240 P HA -0.020 nan 4.420 nan 0.000 0.269 240 P C 0.864 178.094 177.300 -0.116 0.000 1.252 240 P CA 0.080 63.140 63.100 -0.066 0.000 0.780 240 P CB 1.133 32.793 31.700 -0.067 0.000 0.829 241 V N 2.903 122.680 119.914 -0.229 0.000 3.596 241 V HA 0.612 4.731 4.120 -0.000 0.000 0.288 241 V C 0.217 176.191 176.094 -0.200 0.000 1.021 241 V CA -0.542 61.582 62.300 -0.294 0.000 1.020 241 V CB 0.567 31.989 31.823 -0.668 0.000 1.243 241 V HN 0.701 nan 8.190 nan 0.000 0.433 242 R N -0.147 120.279 120.500 -0.122 0.000 2.604 242 R HA 0.691 5.031 4.340 -0.000 0.000 0.270 242 R C -1.550 174.784 176.300 0.057 0.000 1.052 242 R CA -0.899 55.175 56.100 -0.044 0.000 0.902 242 R CB 1.346 31.622 30.300 -0.042 0.000 1.233 242 R HN 0.544 nan 8.270 nan 0.000 0.455 243 V N 3.111 123.079 119.914 0.090 0.000 2.814 243 V HA -0.085 4.034 4.120 -0.000 0.000 0.307 243 V C 0.868 176.941 176.094 -0.036 0.000 1.089 243 V CA 0.278 62.597 62.300 0.032 0.000 1.212 243 V CB 0.822 32.639 31.823 -0.010 0.000 0.912 243 V HN 0.750 nan 8.190 nan 0.000 0.497 244 L N 2.334 123.501 121.223 -0.093 0.000 2.526 244 L HA 0.501 4.840 4.340 -0.000 0.000 0.210 244 L C 0.424 177.257 176.870 -0.062 0.000 1.048 244 L CA 1.339 56.143 54.840 -0.060 0.000 0.852 244 L CB 0.409 42.450 42.059 -0.030 0.000 1.128 244 L HN 0.764 nan 8.230 nan 0.000 0.482 245 D N -1.226 119.122 120.400 -0.087 0.000 2.609 245 D HA 0.461 5.101 4.640 -0.000 0.000 0.239 245 D C -1.735 174.523 176.300 -0.070 0.000 1.229 245 D CA -0.144 53.835 54.000 -0.036 0.000 0.808 245 D CB 3.099 43.925 40.800 0.043 0.000 1.448 245 D HN -0.188 nan 8.370 nan 0.000 0.433 246 V N 1.809 121.724 119.914 0.001 0.000 2.655 246 V HA 0.489 4.609 4.120 -0.000 0.000 0.301 246 V C -2.042 174.108 176.094 0.093 0.000 1.082 246 V CA -0.586 61.731 62.300 0.029 0.000 0.899 246 V CB 1.730 33.582 31.823 0.047 0.000 1.014 246 V HN 0.342 nan 8.190 nan 0.000 0.429 247 L N 7.964 129.235 121.223 0.079 0.000 2.318 247 L HA 0.591 4.931 4.340 -0.000 0.000 0.277 247 L C -0.970 175.912 176.870 0.020 0.000 1.008 247 L CA -0.414 54.474 54.840 0.080 0.000 0.846 247 L CB 1.296 43.382 42.059 0.045 0.000 1.220 247 L HN 0.856 nan 8.230 nan 0.000 0.423 248 W N 7.082 128.264 121.300 -0.196 0.000 2.510 248 W HA 0.196 4.856 4.660 -0.000 0.000 0.388 248 W C 0.660 176.948 176.519 -0.386 0.000 1.092 248 W CA -0.455 56.575 57.345 -0.526 0.000 1.562 248 W CB 0.397 29.628 29.460 -0.383 0.000 1.603 248 W HN 0.642 nan 8.180 nan 0.000 0.396 249 I N 3.388 123.870 120.570 -0.147 0.000 2.480 249 I HA 0.068 4.237 4.170 -0.000 0.000 0.251 249 I C 1.484 177.468 176.117 -0.221 0.000 1.124 249 I CA 0.936 62.048 61.300 -0.313 0.000 1.444 249 I CB -0.303 37.356 38.000 -0.570 0.000 1.098 249 I HN 0.283 nan 8.210 nan 0.000 0.428 250 G N -1.196 107.554 108.800 -0.083 0.000 2.692 250 G HA2 0.285 4.245 3.960 -0.000 0.000 0.291 250 G HA3 0.285 4.245 3.960 -0.000 0.000 0.291 250 G C 0.242 175.179 174.900 0.062 0.000 1.423 250 G CA -0.186 44.891 45.100 -0.038 0.000 0.843 250 G HN -0.145 nan 8.290 nan 0.000 0.486 251 T N -0.099 114.418 114.554 -0.062 0.000 2.680 251 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 251 T C 0.794 175.447 174.700 -0.079 0.000 1.033 251 T CA 2.160 64.179 62.100 -0.135 0.000 1.152 251 T CB -0.333 68.196 68.868 -0.565 0.000 0.859 251 T HN 0.432 nan 8.240 nan 0.000 0.452 252 Y N 0.074 120.536 120.300 0.269 0.000 2.699 252 Y HA 0.551 5.101 4.550 -0.000 0.000 0.282 252 Y C -0.467 175.578 175.900 0.241 0.000 1.058 252 Y CA -1.106 57.155 58.100 0.268 0.000 1.194 252 Y CB 0.266 38.823 38.460 0.162 0.000 1.193 252 Y HN -0.123 nan 8.280 nan 0.000 0.562 253 V N 1.052 121.125 119.914 0.264 0.000 2.569 253 V HA 0.484 4.603 4.120 -0.000 0.000 0.301 253 V C -1.044 175.034 176.094 -0.027 0.000 1.044 253 V CA -1.055 61.363 62.300 0.196 0.000 0.874 253 V CB 1.860 33.776 31.823 0.154 0.000 1.002 253 V HN 0.033 nan 8.190 nan 0.000 0.424 254 F N 2.268 122.209 119.950 -0.015 0.000 2.561 254 F HA 0.791 5.318 4.527 -0.000 0.000 0.313 254 F C 0.326 176.052 175.800 -0.123 0.000 1.126 254 F CA -0.601 57.347 58.000 -0.087 0.000 0.918 254 F CB 2.158 41.082 39.000 -0.127 0.000 1.199 254 F HN 0.569 nan 8.300 nan 0.000 0.444 255 A N 4.773 127.587 122.820 -0.009 0.000 2.274 255 A HA 0.858 5.178 4.320 -0.000 0.000 0.309 255 A C -0.766 176.775 177.584 -0.073 0.000 1.226 255 A CA -0.394 51.576 52.037 -0.111 0.000 0.853 255 A CB 0.139 19.023 19.000 -0.194 0.000 1.146 255 A HN 0.700 nan 8.150 nan 0.000 0.518 256 I N 3.486 123.962 120.570 -0.158 0.000 2.531 256 I HA 0.210 4.380 4.170 -0.000 0.000 0.283 256 I C -0.761 174.924 176.117 -0.720 0.000 1.083 256 I CA -0.675 60.412 61.300 -0.355 0.000 1.071 256 I CB 1.899 39.709 38.000 -0.317 0.000 1.210 256 I HN 0.273 nan 8.210 nan 0.000 0.450 257 V N 6.362 125.908 119.914 -0.614 0.000 2.498 257 V HA 0.312 4.431 4.120 -0.000 0.000 0.279 257 V C -0.419 175.283 176.094 -0.654 0.000 1.048 257 V CA -0.032 61.922 62.300 -0.577 0.000 0.967 257 V CB 0.720 32.299 31.823 -0.408 0.000 0.988 257 V HN 0.400 nan 8.190 nan 0.000 0.473 258 Y N 2.103 122.314 120.300 -0.147 0.000 2.675 258 Y HA 0.909 5.458 4.550 -0.000 0.000 0.328 258 Y C 0.377 176.162 175.900 -0.191 0.000 1.092 258 Y CA -0.588 57.385 58.100 -0.211 0.000 1.190 258 Y CB 1.849 40.087 38.460 -0.371 0.000 1.350 258 Y HN 0.799 nan 8.280 nan 0.000 0.525 259 A N -0.184 122.617 122.820 -0.032 0.000 2.522 259 A HA 0.664 4.984 4.320 -0.000 0.000 0.294 259 A C -1.574 175.967 177.584 -0.071 0.000 1.001 259 A CA -0.524 51.473 52.037 -0.066 0.000 0.642 259 A CB -0.335 18.627 19.000 -0.064 0.000 1.326 259 A HN 1.182 nan 8.150 nan 0.000 0.435 260 A N 0.089 122.885 122.820 -0.040 0.000 2.483 260 A HA 0.571 4.891 4.320 -0.000 0.000 0.238 260 A C 1.299 178.867 177.584 -0.026 0.000 1.070 260 A CA 0.683 52.703 52.037 -0.028 0.000 0.770 260 A CB 0.042 19.047 19.000 0.008 0.000 1.008 260 A HN 2.370 nan 8.150 nan 0.000 0.497 261 A N 0.829 123.626 122.820 -0.039 0.000 2.081 261 A HA 0.114 4.434 4.320 -0.000 0.000 0.214 261 A C 1.099 178.668 177.584 -0.026 0.000 1.158 261 A CA 1.131 53.145 52.037 -0.037 0.000 0.724 261 A CB -0.152 18.817 19.000 -0.051 0.000 0.826 261 A HN 0.707 nan 8.150 nan 0.000 0.463 262 D N -0.345 120.041 120.400 -0.022 0.000 2.324 262 D HA 0.266 4.906 4.640 -0.000 0.000 0.235 262 D C 1.520 177.817 176.300 -0.006 0.000 1.095 262 D CA 0.994 54.983 54.000 -0.018 0.000 0.871 262 D CB -0.245 40.541 40.800 -0.023 0.000 0.906 262 D HN 0.472 nan 8.370 nan 0.000 0.522 263 G N 0.758 109.561 108.800 0.003 0.000 2.216 263 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.269 263 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.269 263 G C 0.997 175.914 174.900 0.029 0.000 0.981 263 G CA 0.964 46.074 45.100 0.016 0.000 0.658 263 G HN 0.436 nan 8.290 nan 0.000 0.539 264 T N 1.258 115.829 114.554 0.028 0.000 4.052 264 T HA 0.311 4.661 4.350 -0.000 0.000 0.215 264 T C 2.136 176.878 174.700 0.068 0.000 0.914 264 T CA 0.451 62.572 62.100 0.035 0.000 1.461 264 T CB -0.807 68.078 68.868 0.029 0.000 1.233 264 T HN 0.412 nan 8.240 nan 0.000 0.829 265 L N 1.865 123.136 121.223 0.081 0.000 2.556 265 L HA -0.080 4.260 4.340 -0.000 0.000 0.230 265 L C 2.511 179.487 176.870 0.175 0.000 1.163 265 L CA 0.684 55.629 54.840 0.176 0.000 0.819 265 L CB -0.455 41.602 42.059 -0.005 0.000 0.939 265 L HN 0.448 nan 8.230 nan 0.000 0.452 266 E N -0.270 119.981 120.200 0.085 0.000 2.171 266 E HA -0.116 4.233 4.350 -0.000 0.000 0.197 266 E C 0.868 177.509 176.600 0.067 0.000 0.997 266 E CA 0.972 57.409 56.400 0.062 0.000 0.810 266 E CB -0.680 29.044 29.700 0.040 0.000 0.738 266 E HN 0.431 nan 8.360 nan 0.000 0.467 267 T N 2.145 116.744 114.554 0.075 0.000 2.907 267 T HA 0.205 4.554 4.350 -0.000 0.000 0.298 267 T C 0.457 175.175 174.700 0.029 0.000 1.017 267 T CA -0.245 61.888 62.100 0.055 0.000 1.118 267 T CB 1.095 69.995 68.868 0.053 0.000 0.948 267 T HN 0.143 nan 8.240 nan 0.000 0.531 268 S N 3.163 118.867 115.700 0.007 0.000 2.610 268 S HA 0.566 5.036 4.470 -0.000 0.000 0.273 268 S C -2.773 171.792 174.600 -0.058 0.000 1.274 268 S CA -1.427 56.753 58.200 -0.033 0.000 1.023 268 S CB 0.489 63.691 63.200 0.004 0.000 0.962 268 S HN 0.359 nan 8.310 nan 0.000 0.523 269 P HA 0.465 nan 4.420 nan 0.000 0.281 269 P C -1.313 176.008 177.300 0.034 0.000 1.249 269 P CA -0.455 62.620 63.100 -0.042 0.000 0.810 269 P CB 0.411 32.119 31.700 0.013 0.000 1.008 270 D N 0.728 121.152 120.400 0.041 0.000 2.256 270 D HA 0.261 4.901 4.640 -0.000 0.000 0.240 270 D C -0.227 176.062 176.300 -0.019 0.000 1.062 270 D CA -0.273 53.785 54.000 0.096 0.000 0.832 270 D CB 1.117 42.094 40.800 0.295 0.000 1.135 270 D HN -0.047 nan 8.370 nan 0.000 0.484 271 V N 2.234 122.092 119.914 -0.094 0.000 2.649 271 V HA 0.347 4.467 4.120 -0.000 0.000 0.292 271 V C 0.349 176.477 176.094 0.058 0.000 1.055 271 V CA -0.370 61.832 62.300 -0.164 0.000 1.023 271 V CB 1.655 33.352 31.823 -0.211 0.000 0.992 271 V HN 0.266 nan 8.190 nan 0.000 0.480 272 V N 5.304 125.244 119.914 0.043 0.000 2.686 272 V HA 0.429 4.549 4.120 -0.000 0.000 0.306 272 V C -0.219 175.950 176.094 0.124 0.000 1.065 272 V CA -0.721 61.715 62.300 0.227 0.000 0.894 272 V CB 2.056 34.170 31.823 0.486 0.000 1.004 272 V HN 0.733 nan 8.190 nan 0.000 0.424 273 M N 3.742 123.427 119.600 0.141 0.000 2.216 273 M HA 0.598 5.078 4.480 -0.000 0.000 0.356 273 M C 0.113 176.544 176.300 0.219 0.000 1.205 273 M CA -0.129 55.179 55.300 0.014 0.000 1.122 273 M CB 1.233 33.732 32.600 -0.169 0.000 1.571 273 M HN 0.746 nan 8.290 nan 0.000 0.464 274 A N 4.572 127.515 122.820 0.205 0.000 2.483 274 A HA 0.554 4.874 4.320 -0.000 0.000 0.308 274 A C -0.935 176.708 177.584 0.099 0.000 1.291 274 A CA -0.680 51.449 52.037 0.154 0.000 0.774 274 A CB 0.448 19.610 19.000 0.269 0.000 1.134 274 A HN 0.724 nan 8.150 nan 0.000 0.471 275 L N 3.944 125.193 121.223 0.044 0.000 2.315 275 L HA 0.500 4.840 4.340 -0.000 0.000 0.283 275 L C -0.511 176.337 176.870 -0.035 0.000 1.089 275 L CA 0.093 54.985 54.840 0.087 0.000 0.833 275 L CB 0.078 42.204 42.059 0.112 0.000 1.170 275 L HN 0.589 nan 8.230 nan 0.000 0.442 276 L N 7.436 128.692 121.223 0.055 0.000 2.379 276 L HA 0.569 4.909 4.340 -0.000 0.000 0.269 276 L C -1.722 175.089 176.870 -0.100 0.000 1.084 276 L CA -1.865 52.957 54.840 -0.031 0.000 0.802 276 L CB 0.738 42.848 42.059 0.085 0.000 1.175 276 L HN 0.549 nan 8.230 nan 0.000 0.448 277 P HA 0.234 nan 4.420 nan 0.000 0.293 277 P C -1.324 175.688 177.300 -0.481 0.000 1.298 277 P CA -0.370 62.588 63.100 -0.235 0.000 0.757 277 P CB 0.770 32.404 31.700 -0.110 0.000 1.262 278 K N -1.478 118.650 120.400 -0.452 0.000 2.409 278 K HA 0.345 4.664 4.320 -0.000 0.000 0.252 278 K C 1.175 177.648 176.600 -0.212 0.000 1.036 278 K CA -0.848 55.107 56.287 -0.553 0.000 0.871 278 K CB 1.340 33.513 32.500 -0.544 0.000 1.374 278 K HN 0.051 nan 8.250 nan 0.000 0.459 279 K N 1.052 121.388 120.400 -0.107 0.000 2.211 279 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 279 K C 0.753 177.341 176.600 -0.020 0.000 1.047 279 K CA 1.338 57.610 56.287 -0.025 0.000 0.935 279 K CB 0.128 32.644 32.500 0.027 0.000 0.728 279 K HN 0.432 nan 8.250 nan 0.000 0.452 280 E N 0.845 121.025 120.200 -0.033 0.000 2.403 280 E HA 0.020 4.370 4.350 -0.000 0.000 0.188 280 E C -0.716 175.875 176.600 -0.016 0.000 1.056 280 E CA 0.199 56.589 56.400 -0.016 0.000 0.892 280 E CB 0.366 30.059 29.700 -0.011 0.000 1.049 280 E HN 0.305 nan 8.360 nan 0.000 0.465 281 E N 1.058 121.240 120.200 -0.030 0.000 2.191 281 E HA 0.183 4.533 4.350 -0.000 0.000 0.263 281 E C -0.379 176.286 176.600 0.108 0.000 0.881 281 E CA -0.351 56.078 56.400 0.049 0.000 0.757 281 E CB 1.803 31.424 29.700 -0.131 0.000 1.147 281 E HN -0.140 nan 8.360 nan 0.000 0.414 282 K N 3.506 124.012 120.400 0.176 0.000 3.141 282 K HA 0.122 4.442 4.320 -0.000 0.000 0.248 282 K C -0.872 175.751 176.600 0.037 0.000 1.282 282 K CA -0.249 56.079 56.287 0.069 0.000 1.251 282 K CB -0.107 32.398 32.500 0.008 0.000 1.533 282 K HN 0.458 nan 8.250 nan 0.000 0.409 283 H N 0.433 119.472 119.070 -0.052 0.000 2.458 283 H HA 0.300 4.856 4.556 -0.000 0.000 0.330 283 H C -2.151 173.142 175.328 -0.058 0.000 1.111 283 H CA -1.849 54.169 56.048 -0.050 0.000 1.245 283 H CB 1.012 30.740 29.762 -0.057 0.000 1.456 283 H HN 0.276 nan 8.280 nan 0.000 0.488 284 P HA 0.049 nan 4.420 nan 0.000 0.274 284 P C -0.607 176.666 177.300 -0.046 0.000 1.260 284 P CA -0.482 62.620 63.100 0.002 0.000 0.793 284 P CB 0.653 32.360 31.700 0.013 0.000 1.048 285 E N 0.098 120.228 120.200 -0.117 0.000 2.180 285 E HA 0.201 4.551 4.350 -0.000 0.000 0.283 285 E C -0.289 175.970 176.600 -0.569 0.000 1.061 285 E CA 0.099 56.253 56.400 -0.411 0.000 0.861 285 E CB -0.435 28.911 29.700 -0.590 0.000 1.056 285 E HN 0.264 nan 8.360 nan 0.000 0.407 286 I N 4.661 124.998 120.570 -0.389 0.000 2.483 286 I HA 0.027 4.197 4.170 -0.000 0.000 0.291 286 I C -0.440 175.502 176.117 -0.292 0.000 1.112 286 I CA 0.057 61.232 61.300 -0.208 0.000 1.350 286 I CB -0.106 37.865 38.000 -0.048 0.000 1.419 286 I HN 0.366 nan 8.210 nan 0.000 0.523 287 F N 6.311 126.360 119.950 0.164 0.000 2.293 287 F HA 0.303 4.830 4.527 -0.000 0.000 0.370 287 F C 0.211 176.119 175.800 0.180 0.000 1.090 287 F CA -0.721 57.413 58.000 0.223 0.000 1.133 287 F CB 0.751 39.957 39.000 0.343 0.000 1.360 287 F HN 0.047 nan 8.300 nan 0.000 0.489 288 V N 3.047 123.141 119.914 0.301 0.000 2.461 288 V HA 0.186 4.305 4.120 -0.000 0.000 0.275 288 V C 0.080 176.287 176.094 0.188 0.000 1.047 288 V CA -0.573 61.842 62.300 0.193 0.000 0.955 288 V CB 1.041 33.044 31.823 0.300 0.000 0.988 288 V HN 0.590 nan 8.190 nan 0.000 0.471 289 N N 3.879 122.530 118.700 -0.082 0.000 2.444 289 N HA 0.402 5.141 4.740 -0.000 0.000 0.262 289 N C -1.323 174.030 175.510 -0.262 0.000 0.974 289 N CA -0.453 52.558 53.050 -0.066 0.000 0.933 289 N CB 1.079 39.432 38.487 -0.224 0.000 1.137 289 N HN 0.447 nan 8.380 nan 0.000 0.498 290 F N 3.192 123.148 119.950 0.010 0.000 2.334 290 F HA 0.373 4.899 4.527 -0.000 0.000 0.343 290 F C 0.974 176.788 175.800 0.024 0.000 1.136 290 F CA -0.630 57.380 58.000 0.016 0.000 1.237 290 F CB 0.450 39.455 39.000 0.008 0.000 1.525 290 F HN 0.265 nan 8.300 nan 0.000 0.528 291 M N 1.949 121.611 119.600 0.104 0.000 2.252 291 M HA 0.028 4.508 4.480 -0.000 0.000 0.333 291 M C 0.956 177.340 176.300 0.139 0.000 1.111 291 M CA 0.418 55.780 55.300 0.103 0.000 1.140 291 M CB 0.375 33.007 32.600 0.054 0.000 1.538 291 M HN 0.593 nan 8.290 nan 0.000 0.448 292 E N 4.408 124.693 120.200 0.142 0.000 1.477 292 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 292 E C -1.988 174.746 176.600 0.223 0.000 1.137 292 E CA -0.213 56.298 56.400 0.186 0.000 0.566 292 E CB -0.195 29.607 29.700 0.169 0.000 1.013 292 E HN 0.450 nan 8.360 nan 0.000 0.267 293 P HA -0.066 nan 4.420 nan 0.000 0.212 293 P C 0.457 177.911 177.300 0.257 0.000 1.179 293 P CA 0.403 63.641 63.100 0.231 0.000 0.898 293 P CB -0.069 31.753 31.700 0.204 0.000 0.775 294 C N 1.689 121.167 119.300 0.296 0.000 2.663 294 C HA 0.083 4.543 4.460 -0.000 0.000 0.379 294 C C 0.722 175.859 174.990 0.244 0.000 1.255 294 C CA -0.612 58.555 59.018 0.249 0.000 1.503 294 C CB -3.102 24.757 27.740 0.198 0.000 2.187 294 C HN 0.202 nan 8.230 nan 0.000 0.580 295 Y N 2.327 122.694 120.300 0.113 0.000 2.650 295 Y HA 0.327 4.876 4.550 -0.000 0.000 0.331 295 Y C 1.098 177.047 175.900 0.082 0.000 1.165 295 Y CA 0.421 58.580 58.100 0.098 0.000 1.473 295 Y CB 0.432 38.942 38.460 0.082 0.000 1.224 295 Y HN 0.743 nan 8.280 nan 0.000 0.533 296 G N 4.578 113.144 108.800 -0.391 0.000 2.508 296 G HA2 0.207 4.167 3.960 -0.000 0.000 0.301 296 G HA3 0.207 4.167 3.960 -0.000 0.000 0.301 296 G C 0.748 175.381 174.900 -0.445 0.000 0.965 296 G CA 0.099 45.023 45.100 -0.295 0.000 1.339 296 G HN 0.868 nan 8.290 nan 0.000 0.455 297 S N 1.022 116.602 115.700 -0.200 0.000 2.436 297 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 297 S C 1.157 175.732 174.600 -0.042 0.000 1.014 297 S CA 0.173 58.337 58.200 -0.060 0.000 0.950 297 S CB -0.088 63.157 63.200 0.075 0.000 0.784 297 S HN 0.515 nan 8.310 nan 0.000 0.504 298 C N 2.341 121.614 119.300 -0.045 0.000 2.397 298 C HA 0.811 5.270 4.460 -0.000 0.000 0.343 298 C C 0.789 175.755 174.990 -0.041 0.000 1.188 298 C CA 0.172 59.170 59.018 -0.034 0.000 1.992 298 C CB 1.377 29.098 27.740 -0.032 0.000 2.358 298 C HN 0.627 nan 8.230 nan 0.000 0.518 299 T N -0.089 114.437 114.554 -0.047 0.000 3.794 299 T HA 0.318 4.668 4.350 -0.000 0.000 0.300 299 T C 0.159 174.812 174.700 -0.079 0.000 0.961 299 T CA -0.220 61.845 62.100 -0.057 0.000 1.025 299 T CB -0.269 68.592 68.868 -0.011 0.000 1.175 299 T HN 0.789 nan 8.240 nan 0.000 0.474 300 E N 0.924 121.070 120.200 -0.090 0.000 2.399 300 E HA 0.209 4.559 4.350 -0.000 0.000 0.205 300 E C 0.623 177.165 176.600 -0.097 0.000 0.906 300 E CA -0.152 56.204 56.400 -0.074 0.000 0.998 300 E CB 0.833 30.506 29.700 -0.045 0.000 1.002 300 E HN 0.437 nan 8.360 nan 0.000 0.501 301 R N 1.221 121.642 120.500 -0.132 0.000 2.549 301 R HA 0.312 4.652 4.340 -0.000 0.000 0.267 301 R C -0.119 176.040 176.300 -0.235 0.000 1.045 301 R CA -0.277 55.741 56.100 -0.137 0.000 1.115 301 R CB 0.705 30.945 30.300 -0.100 0.000 1.121 301 R HN -0.027 nan 8.270 nan 0.000 0.543 302 Q N 1.314 121.010 119.800 -0.173 0.000 2.243 302 Q HA 0.182 4.522 4.340 -0.000 0.000 0.252 302 Q C -0.584 175.315 176.000 -0.169 0.000 0.909 302 Q CA -0.421 55.267 55.803 -0.191 0.000 0.922 302 Q CB 1.067 29.748 28.738 -0.097 0.000 1.215 302 Q HN 0.369 nan 8.270 nan 0.000 0.427 303 H N 1.435 120.482 119.070 -0.039 0.000 2.815 303 H HA 0.078 4.633 4.556 -0.000 0.000 0.350 303 H C -0.727 174.564 175.328 -0.062 0.000 1.080 303 H CA 0.623 56.651 56.048 -0.034 0.000 1.433 303 H CB 0.632 30.401 29.762 0.011 0.000 1.432 303 H HN 0.615 nan 8.280 nan 0.000 0.592 304 H N 0.961 120.013 119.070 -0.029 0.000 2.747 304 H HA 0.292 4.848 4.556 -0.000 0.000 0.371 304 H C -1.283 173.930 175.328 -0.191 0.000 1.161 304 H CA -0.650 55.294 56.048 -0.173 0.000 1.167 304 H CB 1.346 30.837 29.762 -0.450 0.000 1.732 304 H HN 0.481 nan 8.280 nan 0.000 0.544 305 Y N 2.792 123.169 120.300 0.130 0.000 2.332 305 Y HA 0.195 4.745 4.550 -0.000 0.000 0.326 305 Y C -1.097 174.816 175.900 0.021 0.000 0.978 305 Y CA -0.669 57.470 58.100 0.065 0.000 1.205 305 Y CB 0.715 39.205 38.460 0.049 0.000 1.131 305 Y HN 0.558 nan 8.280 nan 0.000 0.462 306 Y N 4.628 124.999 120.300 0.118 0.000 2.402 306 Y HA 0.458 5.008 4.550 -0.000 0.000 0.333 306 Y C -0.175 175.805 175.900 0.133 0.000 1.076 306 Y CA -0.129 57.992 58.100 0.035 0.000 1.299 306 Y CB 0.435 38.841 38.460 -0.090 0.000 1.197 306 Y HN 0.341 nan 8.280 nan 0.000 0.517 307 L N 3.256 124.639 121.223 0.267 0.000 2.422 307 L HA 0.746 5.086 4.340 -0.000 0.000 0.264 307 L C -0.997 175.988 176.870 0.192 0.000 0.984 307 L CA -0.765 54.197 54.840 0.204 0.000 0.819 307 L CB 2.462 44.608 42.059 0.145 0.000 1.330 307 L HN 0.671 nan 8.230 nan 0.000 0.410 308 S N 0.423 116.233 115.700 0.183 0.000 2.563 308 S HA 0.395 4.864 4.470 -0.000 0.000 0.279 308 S C -1.433 173.307 174.600 0.234 0.000 1.155 308 S CA -0.784 57.538 58.200 0.202 0.000 0.928 308 S CB 1.085 64.396 63.200 0.186 0.000 1.107 308 S HN 0.471 nan 8.310 nan 0.000 0.462 309 Y N 3.151 123.511 120.300 0.101 0.000 2.301 309 Y HA 0.680 5.230 4.550 -0.000 0.000 0.325 309 Y C -0.456 175.501 175.900 0.096 0.000 1.203 309 Y CA -1.241 56.918 58.100 0.097 0.000 1.255 309 Y CB 0.709 39.222 38.460 0.090 0.000 1.232 309 Y HN 0.751 nan 8.280 nan 0.000 0.501 310 I N 6.510 126.831 120.570 -0.415 0.000 2.460 310 I HA 0.133 4.303 4.170 -0.000 0.000 0.277 310 I C 0.941 176.610 176.117 -0.747 0.000 1.057 310 I CA -0.148 60.901 61.300 -0.417 0.000 1.179 310 I CB 1.168 39.090 38.000 -0.130 0.000 1.329 310 I HN 0.793 nan 8.210 nan 0.000 0.478 311 E N 4.519 124.209 120.200 -0.850 0.000 2.118 311 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 311 E C 1.544 177.972 176.600 -0.286 0.000 0.992 311 E CA 1.546 57.515 56.400 -0.718 0.000 0.804 311 E CB 0.403 29.991 29.700 -0.186 0.000 0.741 311 E HN 0.651 nan 8.360 nan 0.000 0.458 312 E N -0.706 119.343 120.200 -0.253 0.000 2.435 312 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 312 E C 0.949 177.620 176.600 0.117 0.000 1.029 312 E CA 0.353 56.690 56.400 -0.105 0.000 0.865 312 E CB -0.186 29.405 29.700 -0.182 0.000 0.833 312 E HN 0.454 nan 8.360 nan 0.000 0.510 313 W N 1.360 122.601 121.300 -0.099 0.000 3.127 313 W HA 0.229 4.889 4.660 -0.000 0.000 0.344 313 W C 0.035 176.501 176.519 -0.088 0.000 1.151 313 W CA -0.762 56.552 57.345 -0.051 0.000 1.765 313 W CB -0.131 29.323 29.460 -0.009 0.000 1.085 313 W HN 0.024 nan 8.180 nan 0.000 0.596 314 D N 1.087 121.516 120.400 0.047 0.000 2.701 314 D HA -0.198 4.442 4.640 -0.000 0.000 0.235 314 D C -0.571 175.815 176.300 0.143 0.000 1.155 314 D CA 1.189 55.242 54.000 0.088 0.000 0.649 314 D CB -1.167 39.675 40.800 0.071 0.000 1.050 314 D HN 0.184 nan 8.370 nan 0.000 0.425 315 L N -3.661 117.627 121.223 0.108 0.000 2.350 315 L HA 0.858 5.198 4.340 -0.000 0.000 0.260 315 L C -0.691 176.297 176.870 0.197 0.000 1.015 315 L CA -1.104 53.801 54.840 0.108 0.000 0.821 315 L CB 2.052 43.979 42.059 -0.219 0.000 1.370 315 L HN -0.239 nan 8.230 nan 0.000 0.416 316 V N 2.591 122.601 119.914 0.159 0.000 2.407 316 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 316 V C 0.173 176.299 176.094 0.054 0.000 1.018 316 V CA -0.441 61.945 62.300 0.144 0.000 0.842 316 V CB 1.368 33.217 31.823 0.043 0.000 0.996 316 V HN 0.688 nan 8.190 nan 0.000 0.426 317 L N 3.971 125.264 121.223 0.117 0.000 2.436 317 L HA 0.769 5.109 4.340 -0.000 0.000 0.265 317 L C 0.415 177.368 176.870 0.137 0.000 1.168 317 L CA -0.010 54.916 54.840 0.142 0.000 0.815 317 L CB 1.065 43.243 42.059 0.198 0.000 1.109 317 L HN 0.769 nan 8.230 nan 0.000 0.462 318 A N 2.036 124.948 122.820 0.154 0.000 2.465 318 A HA 0.806 5.126 4.320 -0.000 0.000 0.292 318 A C -1.040 176.677 177.584 0.223 0.000 1.041 318 A CA -0.281 51.886 52.037 0.215 0.000 0.718 318 A CB 1.556 20.681 19.000 0.209 0.000 1.266 318 A HN 0.766 nan 8.150 nan 0.000 0.403 319 A N 0.972 123.928 122.820 0.227 0.000 2.454 319 A HA 0.944 5.264 4.320 -0.000 0.000 0.302 319 A C -0.222 177.377 177.584 0.025 0.000 1.079 319 A CA -0.120 51.989 52.037 0.119 0.000 0.731 319 A CB 1.666 20.709 19.000 0.071 0.000 1.299 319 A HN 1.936 nan 8.150 nan 0.000 0.413 320 S N 0.351 115.950 115.700 -0.169 0.000 2.500 320 S HA 0.549 5.019 4.470 -0.000 0.000 0.301 320 S C 1.205 175.745 174.600 -0.100 0.000 1.092 320 S CA 0.208 58.145 58.200 -0.437 0.000 1.030 320 S CB 1.364 64.048 63.200 -0.861 0.000 1.031 320 S HN 2.064 nan 8.310 nan 0.000 0.483 321 A N 4.182 126.992 122.820 -0.017 0.000 1.935 321 A HA -0.179 4.141 4.320 -0.000 0.000 0.224 321 A C 1.865 179.450 177.584 0.002 0.000 1.324 321 A CA 2.604 54.672 52.037 0.052 0.000 0.686 321 A CB -1.369 17.655 19.000 0.039 0.000 0.837 321 A HN 1.582 nan 8.150 nan 0.000 0.481 322 A N -1.984 120.820 122.820 -0.025 0.000 2.460 322 A HA 0.570 4.889 4.320 -0.000 0.000 0.258 322 A C 0.730 178.304 177.584 -0.017 0.000 1.300 322 A CA 0.848 52.873 52.037 -0.019 0.000 0.913 322 A CB -0.228 18.775 19.000 0.005 0.000 1.031 322 A HN 0.605 nan 8.150 nan 0.000 0.512 323 S N -1.392 114.296 115.700 -0.021 0.000 2.599 323 S HA 0.477 4.947 4.470 -0.000 0.000 0.287 323 S C 0.764 175.377 174.600 0.023 0.000 1.105 323 S CA 0.399 58.607 58.200 0.013 0.000 0.899 323 S CB 1.631 64.846 63.200 0.025 0.000 1.100 323 S HN 0.570 nan 8.310 nan 0.000 0.482 324 T N 0.119 114.703 114.554 0.049 0.000 3.145 324 T HA 0.305 4.655 4.350 -0.000 0.000 0.255 324 T C 0.067 174.775 174.700 0.014 0.000 1.039 324 T CA -0.183 61.937 62.100 0.033 0.000 0.928 324 T CB -0.534 68.362 68.868 0.047 0.000 1.029 324 T HN 0.717 nan 8.240 nan 0.000 0.554 325 E N 0.475 120.690 120.200 0.024 0.000 2.222 325 E HA 0.585 4.935 4.350 -0.000 0.000 0.267 325 E C -1.350 175.243 176.600 -0.010 0.000 0.884 325 E CA -1.169 55.232 56.400 0.003 0.000 0.764 325 E CB 2.213 31.952 29.700 0.064 0.000 1.169 325 E HN -0.016 nan 8.360 nan 0.000 0.413 326 V N 2.936 122.793 119.914 -0.095 0.000 2.455 326 V HA 0.161 4.281 4.120 -0.000 0.000 0.273 326 V C -0.085 176.064 176.094 0.091 0.000 1.045 326 V CA -0.124 62.139 62.300 -0.062 0.000 0.976 326 V CB 1.020 32.664 31.823 -0.298 0.000 0.993 326 V HN 0.725 nan 8.190 nan 0.000 0.475 327 S N 5.608 121.398 115.700 0.148 0.000 2.690 327 S HA 0.706 5.176 4.470 -0.000 0.000 0.291 327 S C -0.338 174.357 174.600 0.158 0.000 1.138 327 S CA -0.529 57.779 58.200 0.180 0.000 1.013 327 S CB 1.439 64.742 63.200 0.172 0.000 1.053 327 S HN 0.536 nan 8.310 nan 0.000 0.539 328 I N 2.234 122.861 120.570 0.096 0.000 2.468 328 I HA 0.305 4.475 4.170 -0.000 0.000 0.284 328 I C -1.320 174.659 176.117 -0.229 0.000 1.038 328 I CA -0.333 60.918 61.300 -0.082 0.000 1.083 328 I CB 1.266 39.149 38.000 -0.195 0.000 1.223 328 I HN 0.295 nan 8.210 nan 0.000 0.443 329 L N 6.147 127.221 121.223 -0.248 0.000 2.272 329 L HA 0.718 5.058 4.340 -0.000 0.000 0.289 329 L C 0.252 176.996 176.870 -0.210 0.000 1.032 329 L CA -0.419 54.248 54.840 -0.288 0.000 0.810 329 L CB 1.493 43.322 42.059 -0.383 0.000 1.205 329 L HN 0.600 nan 8.230 nan 0.000 0.422 330 A N 3.447 126.052 122.820 -0.358 0.000 2.340 330 A HA 0.715 5.035 4.320 -0.000 0.000 0.331 330 A C -0.390 177.106 177.584 -0.147 0.000 1.140 330 A CA -0.720 51.107 52.037 -0.350 0.000 0.801 330 A CB 1.254 19.703 19.000 -0.920 0.000 1.234 330 A HN 0.721 nan 8.150 nan 0.000 0.469 331 R N 1.199 121.421 120.500 -0.463 0.000 2.491 331 R HA 0.246 4.585 4.340 -0.000 0.000 0.283 331 R C 0.167 176.268 176.300 -0.331 0.000 1.072 331 R CA 0.358 55.956 56.100 -0.837 0.000 1.048 331 R CB 0.213 29.995 30.300 -0.863 0.000 0.983 331 R HN 0.831 nan 8.270 nan 0.000 0.450 332 Q N 1.122 120.758 119.800 -0.274 0.000 2.382 332 Q HA 0.072 4.412 4.340 -0.000 0.000 0.229 332 Q C 1.088 177.044 176.000 -0.074 0.000 1.006 332 Q CA 0.350 56.103 55.803 -0.084 0.000 0.916 332 Q CB 1.031 29.747 28.738 -0.036 0.000 1.235 332 Q HN 0.912 nan 8.270 nan 0.000 0.512 333 S N -0.094 115.596 115.700 -0.015 0.000 2.440 333 S HA -0.221 4.249 4.470 -0.000 0.000 0.238 333 S C 1.340 175.926 174.600 -0.023 0.000 1.010 333 S CA 1.540 59.733 58.200 -0.012 0.000 0.972 333 S CB -0.155 63.048 63.200 0.006 0.000 0.774 333 S HN 0.840 nan 8.310 nan 0.000 0.501 334 D N 1.168 121.552 120.400 -0.025 0.000 2.354 334 D HA -0.246 4.394 4.640 -0.000 0.000 0.216 334 D C 0.710 176.981 176.300 -0.049 0.000 0.970 334 D CA 1.456 55.440 54.000 -0.026 0.000 0.905 334 D CB -0.198 40.595 40.800 -0.012 0.000 0.903 334 D HN 0.397 nan 8.370 nan 0.000 0.508 335 Q N -1.484 118.264 119.800 -0.086 0.000 2.261 335 Q HA -0.240 4.100 4.340 -0.000 0.000 0.155 335 Q C 1.773 177.704 176.000 -0.115 0.000 0.598 335 Q CA 1.775 57.520 55.803 -0.096 0.000 1.376 335 Q CB -1.726 26.986 28.738 -0.044 0.000 1.356 335 Q HN 0.514 nan 8.270 nan 0.000 0.947 336 I N -0.179 120.332 120.570 -0.099 0.000 2.962 336 I HA -0.018 4.152 4.170 -0.000 0.000 0.246 336 I C 1.001 177.031 176.117 -0.145 0.000 1.091 336 I CA 0.147 61.406 61.300 -0.068 0.000 1.469 336 I CB -0.109 37.894 38.000 0.004 0.000 1.324 336 I HN 0.083 nan 8.210 nan 0.000 0.461 337 N N -0.306 118.335 118.700 -0.098 0.000 2.288 337 N HA 0.092 4.831 4.740 -0.000 0.000 0.237 337 N C -1.262 174.098 175.510 -0.250 0.000 1.311 337 N CA 0.079 53.126 53.050 -0.004 0.000 0.909 337 N CB 0.361 38.903 38.487 0.091 0.000 1.167 337 N HN 0.067 nan 8.380 nan 0.000 0.476 338 W N -0.729 120.660 121.300 0.148 0.000 2.967 338 W HA 0.429 5.089 4.660 -0.000 0.000 0.342 338 W C -0.679 175.921 176.519 0.135 0.000 1.162 338 W CA -0.500 56.857 57.345 0.020 0.000 1.085 338 W CB 1.095 30.415 29.460 -0.233 0.000 1.460 338 W HN 0.415 nan 8.180 nan 0.000 0.584 339 E N -0.386 119.946 120.200 0.219 0.000 2.375 339 E HA 0.528 4.877 4.350 -0.000 0.000 0.280 339 E C -1.427 175.237 176.600 0.108 0.000 0.972 339 E CA -0.988 55.594 56.400 0.303 0.000 0.782 339 E CB 1.625 31.513 29.700 0.313 0.000 1.229 339 E HN 0.077 nan 8.360 nan 0.000 0.439 340 S N 1.479 117.338 115.700 0.265 0.000 2.545 340 S HA 0.271 4.741 4.470 -0.000 0.000 0.275 340 S C -0.913 173.896 174.600 0.348 0.000 1.299 340 S CA -0.650 57.672 58.200 0.204 0.000 1.048 340 S CB 0.148 63.516 63.200 0.280 0.000 0.938 340 S HN 0.321 nan 8.310 nan 0.000 0.496 341 W N 2.844 124.177 121.300 0.055 0.000 2.375 341 W HA 0.549 5.209 4.660 -0.000 0.000 0.336 341 W C -0.606 175.949 176.519 0.061 0.000 1.160 341 W CA -1.274 56.090 57.345 0.032 0.000 1.266 341 W CB 0.216 29.652 29.460 -0.040 0.000 1.195 341 W HN 0.375 nan 8.180 nan 0.000 0.599 342 L N 4.572 125.940 121.223 0.242 0.000 2.342 342 L HA 0.449 4.789 4.340 -0.000 0.000 0.276 342 L C -0.352 176.584 176.870 0.109 0.000 0.997 342 L CA -0.655 54.280 54.840 0.159 0.000 0.838 342 L CB 0.674 42.800 42.059 0.111 0.000 1.224 342 L HN 0.088 nan 8.230 nan 0.000 0.416 343 L N 1.875 123.185 121.223 0.145 0.000 2.352 343 L HA 0.451 4.790 4.340 -0.000 0.000 0.269 343 L C 0.709 177.633 176.870 0.089 0.000 1.034 343 L CA -0.744 54.171 54.840 0.125 0.000 0.806 343 L CB 1.502 43.690 42.059 0.214 0.000 1.244 343 L HN 0.569 nan 8.230 nan 0.000 0.447 344 E N 0.912 121.148 120.200 0.059 0.000 2.437 344 E HA -0.095 4.255 4.350 -0.000 0.000 0.263 344 E C 0.012 176.649 176.600 0.063 0.000 1.030 344 E CA 0.010 56.437 56.400 0.045 0.000 0.934 344 E CB 1.009 30.722 29.700 0.023 0.000 0.943 344 E HN 0.537 nan 8.360 nan 0.000 0.444 345 D N 1.287 121.717 120.400 0.051 0.000 2.204 345 D HA -0.211 4.429 4.640 -0.000 0.000 0.189 345 D C 1.182 177.522 176.300 0.067 0.000 1.006 345 D CA 2.328 56.361 54.000 0.054 0.000 0.855 345 D CB -0.147 40.677 40.800 0.040 0.000 0.946 345 D HN 0.412 nan 8.370 nan 0.000 0.448 346 S N -1.411 114.328 115.700 0.063 0.000 2.582 346 S HA 0.353 4.823 4.470 -0.000 0.000 0.249 346 S C 0.264 174.922 174.600 0.096 0.000 1.072 346 S CA -0.474 57.771 58.200 0.076 0.000 1.115 346 S CB 0.290 63.524 63.200 0.057 0.000 0.790 346 S HN -0.029 nan 8.310 nan 0.000 0.459 347 S N 0.604 116.372 115.700 0.114 0.000 3.073 347 S HA 0.339 4.809 4.470 -0.000 0.000 0.252 347 S C 0.004 174.744 174.600 0.235 0.000 0.953 347 S CA -0.773 57.509 58.200 0.137 0.000 1.105 347 S CB 0.472 63.715 63.200 0.071 0.000 1.070 347 S HN 0.495 nan 8.310 nan 0.000 0.574 348 R N 1.242 121.866 120.500 0.208 0.000 2.758 348 R HA 0.798 5.138 4.340 -0.000 0.000 0.265 348 R C -0.547 175.676 176.300 -0.128 0.000 1.016 348 R CA -0.700 55.522 56.100 0.203 0.000 1.040 348 R CB 1.082 31.450 30.300 0.113 0.000 1.152 348 R HN 0.198 nan 8.270 nan 0.000 0.503 349 A N 2.002 124.508 122.820 -0.523 0.000 2.394 349 A HA 0.336 4.656 4.320 -0.000 0.000 0.333 349 A C -0.824 176.373 177.584 -0.645 0.000 1.397 349 A CA -0.532 50.700 52.037 -1.342 0.000 0.884 349 A CB 0.236 17.965 19.000 -2.118 0.000 1.147 349 A HN 0.728 nan 8.150 nan 0.000 0.505 350 E N 1.724 121.718 120.200 -0.343 0.000 2.317 350 E HA 0.518 4.868 4.350 -0.000 0.000 0.270 350 E C -1.247 175.384 176.600 0.052 0.000 0.885 350 E CA -0.804 55.545 56.400 -0.086 0.000 0.760 350 E CB 2.190 31.884 29.700 -0.010 0.000 1.227 350 E HN 0.591 nan 8.360 nan 0.000 0.434 351 L N 3.701 124.948 121.223 0.039 0.000 2.380 351 L HA 0.309 4.649 4.340 -0.000 0.000 0.273 351 L C -1.871 175.033 176.870 0.057 0.000 1.138 351 L CA -1.541 53.337 54.840 0.062 0.000 0.832 351 L CB 0.046 42.123 42.059 0.030 0.000 1.124 351 L HN 0.333 nan 8.230 nan 0.000 0.454 352 P HA 0.057 nan 4.420 nan 0.000 0.274 352 P C -0.735 176.583 177.300 0.030 0.000 1.260 352 P CA -0.391 62.732 63.100 0.038 0.000 0.793 352 P CB 0.577 32.290 31.700 0.022 0.000 1.048 353 V N 0.798 120.728 119.914 0.027 0.000 2.488 353 V HA 0.124 4.243 4.120 -0.000 0.000 0.277 353 V C 1.363 177.467 176.094 0.017 0.000 1.046 353 V CA -0.231 62.083 62.300 0.024 0.000 0.986 353 V CB 0.150 31.988 31.823 0.024 0.000 0.989 353 V HN 0.797 nan 8.190 nan 0.000 0.475 354 T N 0.983 115.546 114.554 0.016 0.000 2.856 354 T HA -0.054 4.295 4.350 -0.000 0.000 0.329 354 T C 1.113 175.820 174.700 0.011 0.000 1.094 354 T CA 0.327 62.434 62.100 0.013 0.000 1.112 354 T CB 0.424 69.300 68.868 0.014 0.000 1.009 354 T HN 0.880 nan 8.240 nan 0.000 0.550 355 D N 0.653 121.058 120.400 0.008 0.000 2.348 355 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 355 D C 1.165 177.470 176.300 0.008 0.000 0.970 355 D CA 0.733 54.737 54.000 0.007 0.000 0.889 355 D CB -0.053 40.749 40.800 0.004 0.000 0.912 355 D HN 0.686 nan 8.370 nan 0.000 0.524 356 K N 0.055 120.460 120.400 0.010 0.000 2.444 356 K HA 0.092 4.411 4.320 -0.000 0.000 0.193 356 K C 0.156 176.763 176.600 0.012 0.000 1.024 356 K CA 0.204 56.497 56.287 0.010 0.000 1.077 356 K CB 0.364 32.871 32.500 0.010 0.000 0.833 356 K HN -0.015 nan 8.250 nan 0.000 0.517 357 S N 0.789 116.497 115.700 0.013 0.000 3.149 357 S HA -0.077 4.392 4.470 -0.000 0.000 0.276 357 S C -0.317 174.294 174.600 0.018 0.000 1.312 357 S CA 0.742 58.952 58.200 0.015 0.000 0.994 357 S CB -0.892 62.317 63.200 0.015 0.000 1.217 357 S HN 0.421 nan 8.310 nan 0.000 0.681 358 D N 1.552 121.962 120.400 0.017 0.000 2.385 358 D HA 0.453 5.093 4.640 -0.000 0.000 0.254 358 D C -0.315 175.998 176.300 0.021 0.000 1.053 358 D CA -0.537 53.475 54.000 0.019 0.000 0.992 358 D CB 0.487 41.296 40.800 0.016 0.000 1.145 358 D HN -0.012 nan 8.370 nan 0.000 0.523 359 D N 0.222 120.636 120.400 0.024 0.000 2.343 359 D HA 0.122 4.762 4.640 -0.000 0.000 0.255 359 D C 0.219 176.532 176.300 0.021 0.000 1.187 359 D CA -0.040 53.976 54.000 0.027 0.000 0.875 359 D CB 0.604 41.423 40.800 0.032 0.000 1.136 359 D HN 0.158 nan 8.370 nan 0.000 0.469 360 S N 2.197 117.910 115.700 0.021 0.000 2.564 360 S HA 0.445 4.915 4.470 -0.000 0.000 0.278 360 S C 0.125 174.736 174.600 0.018 0.000 1.333 360 S CA -0.606 57.605 58.200 0.018 0.000 1.048 360 S CB 0.819 64.029 63.200 0.017 0.000 0.900 360 S HN 0.366 nan 8.310 nan 0.000 0.505 361 L N 1.856 123.088 121.223 0.015 0.000 2.283 361 L HA 0.621 4.961 4.340 -0.000 0.000 0.259 361 L C -2.574 174.303 176.870 0.012 0.000 1.027 361 L CA -3.102 51.748 54.840 0.016 0.000 0.828 361 L CB 2.385 44.455 42.059 0.018 0.000 1.380 361 L HN 0.433 nan 8.230 nan 0.000 0.425 362 P HA 0.220 nan 4.420 nan 0.000 0.280 362 P C -0.171 177.147 177.300 0.029 0.000 1.244 362 P CA -0.263 62.821 63.100 -0.028 0.000 0.784 362 P CB 0.823 32.485 31.700 -0.064 0.000 0.913 363 M N 0.886 120.464 119.600 -0.037 0.000 2.730 363 M HA 0.290 4.769 4.480 -0.000 0.000 0.258 363 M C 0.998 177.272 176.300 -0.042 0.000 1.279 363 M CA 0.755 56.070 55.300 0.025 0.000 1.183 363 M CB 0.128 32.733 32.600 0.009 0.000 1.291 363 M HN 0.462 nan 8.290 nan 0.000 0.518 364 G N 0.255 108.897 108.800 -0.263 0.000 2.695 364 G HA2 0.617 4.577 3.960 -0.000 0.000 0.290 364 G HA3 0.617 4.577 3.960 -0.000 0.000 0.290 364 G C -1.718 172.825 174.900 -0.594 0.000 1.410 364 G CA -0.457 44.406 45.100 -0.395 0.000 0.844 364 G HN -0.030 nan 8.290 nan 0.000 0.478 365 V N -0.139 119.460 119.914 -0.524 0.000 2.777 365 V HA 0.772 4.891 4.120 -0.000 0.000 0.306 365 V C -0.206 175.817 176.094 -0.118 0.000 1.112 365 V CA -0.695 61.407 62.300 -0.329 0.000 0.917 365 V CB 1.196 32.793 31.823 -0.376 0.000 1.018 365 V HN 1.465 nan 8.190 nan 0.000 0.426 366 V N 2.009 121.885 119.914 -0.065 0.000 3.147 366 V HA 0.905 5.025 4.120 -0.000 0.000 0.306 366 V C -1.255 174.822 176.094 -0.028 0.000 1.209 366 V CA -0.796 61.497 62.300 -0.013 0.000 1.023 366 V CB 2.184 34.012 31.823 0.009 0.000 1.059 366 V HN 0.559 nan 8.190 nan 0.000 0.435 367 V N 1.952 121.837 119.914 -0.049 0.000 2.555 367 V HA 0.546 4.666 4.120 -0.000 0.000 0.302 367 V C -0.767 175.147 176.094 -0.299 0.000 1.038 367 V CA -0.087 62.096 62.300 -0.195 0.000 0.887 367 V CB 1.700 33.347 31.823 -0.292 0.000 0.991 367 V HN 1.164 nan 8.190 nan 0.000 0.434 368 D N 2.208 122.420 120.400 -0.312 0.000 2.193 368 D HA 0.405 5.044 4.640 -0.000 0.000 0.244 368 D C -0.291 175.781 176.300 -0.380 0.000 1.064 368 D CA -0.131 53.738 54.000 -0.217 0.000 0.845 368 D CB 1.192 41.944 40.800 -0.081 0.000 1.148 368 D HN 0.493 nan 8.370 nan 0.000 0.464 369 Y N 0.943 121.255 120.300 0.020 0.000 2.467 369 Y HA 0.082 4.631 4.550 -0.000 0.000 0.250 369 Y C 2.348 178.256 175.900 0.013 0.000 1.155 369 Y CA 0.184 58.286 58.100 0.003 0.000 1.249 369 Y CB 0.384 38.820 38.460 -0.040 0.000 1.146 369 Y HN 0.510 nan 8.280 nan 0.000 0.524 370 T N -2.318 112.311 114.554 0.124 0.000 3.055 370 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 370 T C 0.745 175.490 174.700 0.075 0.000 1.111 370 T CA 0.188 62.342 62.100 0.091 0.000 1.118 370 T CB -0.743 68.169 68.868 0.075 0.000 0.909 370 T HN 0.233 nan 8.240 nan 0.000 0.501 371 N N 1.655 120.400 118.700 0.076 0.000 2.357 371 N HA -0.049 4.691 4.740 -0.000 0.000 0.257 371 N C 0.933 176.484 175.510 0.067 0.000 1.250 371 N CA 0.195 53.291 53.050 0.077 0.000 0.862 371 N CB 0.507 39.060 38.487 0.110 0.000 1.066 371 N HN 0.206 nan 8.380 nan 0.000 0.468 372 Q N 1.963 121.795 119.800 0.053 0.000 2.316 372 Q HA 0.153 4.493 4.340 -0.000 0.000 0.235 372 Q C -0.165 175.849 176.000 0.023 0.000 0.863 372 Q CA 0.013 55.837 55.803 0.036 0.000 0.939 372 Q CB 0.331 29.087 28.738 0.030 0.000 1.108 372 Q HN 0.524 nan 8.270 nan 0.000 0.522 373 V N 3.769 123.702 119.914 0.032 0.000 2.521 373 V HA 0.017 4.136 4.120 -0.000 0.000 0.286 373 V C 0.515 176.589 176.094 -0.032 0.000 1.034 373 V CA -0.266 62.044 62.300 0.018 0.000 1.045 373 V CB -0.041 31.813 31.823 0.052 0.000 0.974 373 V HN 0.223 nan 8.190 nan 0.000 0.480 374 E N 4.534 124.707 120.200 -0.046 0.000 2.200 374 E HA 0.535 4.885 4.350 -0.000 0.000 0.283 374 E C -0.767 175.758 176.600 -0.126 0.000 1.015 374 E CA -0.847 55.498 56.400 -0.092 0.000 0.819 374 E CB 1.161 30.826 29.700 -0.058 0.000 1.081 374 E HN 0.571 nan 8.360 nan 0.000 0.397 375 I N 3.242 123.670 120.570 -0.237 0.000 2.662 375 I HA -0.090 4.079 4.170 -0.000 0.000 0.285 375 I C 1.060 177.113 176.117 -0.106 0.000 1.161 375 I CA 0.546 61.693 61.300 -0.255 0.000 1.415 375 I CB 0.475 38.228 38.000 -0.413 0.000 1.385 375 I HN 0.639 nan 8.210 nan 0.000 0.552 376 T N 4.564 119.090 114.554 -0.046 0.000 3.389 376 T HA 0.227 4.577 4.350 -0.000 0.000 0.238 376 T C 1.573 176.268 174.700 -0.008 0.000 1.178 376 T CA -0.555 61.533 62.100 -0.020 0.000 1.117 376 T CB -0.241 68.626 68.868 -0.002 0.000 1.177 376 T HN 0.356 nan 8.240 nan 0.000 0.653 377 I N 1.962 122.521 120.570 -0.019 0.000 2.147 377 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 377 I C 1.470 177.587 176.117 -0.001 0.000 1.059 377 I CA 1.329 62.624 61.300 -0.008 0.000 1.320 377 I CB -1.418 36.569 38.000 -0.021 0.000 1.021 377 I HN 0.734 nan 8.210 nan 0.000 0.415 378 S N -1.633 114.063 115.700 -0.006 0.000 2.776 378 S HA 0.336 4.806 4.470 -0.000 0.000 0.292 378 S C 0.509 175.106 174.600 -0.005 0.000 1.187 378 S CA -0.783 57.415 58.200 -0.004 0.000 0.834 378 S CB 1.749 64.946 63.200 -0.006 0.000 1.199 378 S HN 0.090 nan 8.310 nan 0.000 0.514 379 D N 1.210 121.607 120.400 -0.004 0.000 2.133 379 D HA -0.146 4.493 4.640 -0.000 0.000 0.195 379 D C 1.297 177.593 176.300 -0.007 0.000 0.997 379 D CA 1.854 55.851 54.000 -0.005 0.000 0.840 379 D CB -0.037 40.761 40.800 -0.004 0.000 0.947 379 D HN 0.741 nan 8.370 nan 0.000 0.452 380 E N -0.036 120.160 120.200 -0.008 0.000 2.389 380 E HA 0.098 4.448 4.350 -0.000 0.000 0.199 380 E C 0.268 176.860 176.600 -0.012 0.000 0.978 380 E CA 0.200 56.594 56.400 -0.009 0.000 0.912 380 E CB 0.636 30.331 29.700 -0.008 0.000 0.907 380 E HN 0.146 nan 8.360 nan 0.000 0.494 381 K N 1.570 121.961 120.400 -0.014 0.000 2.413 381 K HA 0.404 4.724 4.320 -0.000 0.000 0.257 381 K C -0.955 175.631 176.600 -0.024 0.000 0.946 381 K CA -0.249 56.027 56.287 -0.019 0.000 0.823 381 K CB 2.225 34.713 32.500 -0.019 0.000 1.109 381 K HN -0.199 nan 8.250 nan 0.000 0.427 382 T N 3.506 118.043 114.554 -0.028 0.000 2.848 382 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 382 T C -0.412 174.260 174.700 -0.045 0.000 0.995 382 T CA -0.703 61.375 62.100 -0.038 0.000 0.970 382 T CB 0.812 69.660 68.868 -0.033 0.000 0.976 382 T HN 0.283 nan 8.240 nan 0.000 0.441 383 L N 4.561 125.744 121.223 -0.066 0.000 2.334 383 L HA 0.564 4.904 4.340 -0.000 0.000 0.272 383 L C -2.046 174.775 176.870 -0.081 0.000 1.020 383 L CA -2.699 52.100 54.840 -0.069 0.000 0.812 383 L CB 1.326 43.336 42.059 -0.082 0.000 1.264 383 L HN 0.339 nan 8.230 nan 0.000 0.439 384 P HA 0.125 nan 4.420 nan 0.000 0.269 384 P C -2.592 174.669 177.300 -0.065 0.000 1.215 384 P CA -1.210 61.865 63.100 -0.041 0.000 0.780 384 P CB -0.506 31.191 31.700 -0.005 0.000 0.898 385 P HA 0.111 nan 4.420 nan 0.000 0.264 385 P C -0.451 176.852 177.300 0.003 0.000 1.193 385 P CA 0.571 63.630 63.100 -0.067 0.000 0.763 385 P CB 0.133 31.828 31.700 -0.009 0.000 0.810 386 A N 5.468 128.283 122.820 -0.009 0.000 2.320 386 A HA 0.711 5.031 4.320 -0.000 0.000 0.334 386 A C -2.465 175.254 177.584 0.226 0.000 1.147 386 A CA -2.115 50.013 52.037 0.152 0.000 0.820 386 A CB -0.053 19.035 19.000 0.147 0.000 1.218 386 A HN 0.329 nan 8.150 nan 0.000 0.482 387 P HA 0.180 nan 4.420 nan 0.000 0.269 387 P C -0.827 176.578 177.300 0.175 0.000 1.211 387 P CA 0.134 63.310 63.100 0.126 0.000 0.781 387 P CB 0.408 32.158 31.700 0.084 0.000 0.877 388 V N 3.566 123.504 119.914 0.040 0.000 2.380 388 V HA 0.161 4.281 4.120 -0.000 0.000 0.286 388 V C -0.025 176.087 176.094 0.031 0.000 1.015 388 V CA -0.804 61.546 62.300 0.084 0.000 0.834 388 V CB 1.306 33.152 31.823 0.038 0.000 1.009 388 V HN 0.381 nan 8.190 nan 0.000 0.428 389 L N 6.813 128.121 121.223 0.142 0.000 2.416 389 L HA 0.522 4.861 4.340 -0.000 0.000 0.272 389 L C -0.195 176.725 176.870 0.082 0.000 1.161 389 L CA 0.910 55.821 54.840 0.119 0.000 0.845 389 L CB 0.554 42.728 42.059 0.191 0.000 1.119 389 L HN 0.640 nan 8.230 nan 0.000 0.464 390 M N 6.155 125.764 119.600 0.015 0.000 2.501 390 M HA 0.530 5.010 4.480 -0.000 0.000 0.293 390 M C -1.414 174.860 176.300 -0.044 0.000 1.192 390 M CA -0.504 54.785 55.300 -0.020 0.000 0.886 390 M CB 2.195 34.757 32.600 -0.063 0.000 1.710 390 M HN 0.383 nan 8.290 nan 0.000 0.457 391 L N 2.798 123.994 121.223 -0.045 0.000 2.409 391 L HA 0.584 4.924 4.340 -0.000 0.000 0.272 391 L C -1.281 175.544 176.870 -0.075 0.000 0.980 391 L CA -0.936 53.857 54.840 -0.078 0.000 0.826 391 L CB 2.056 44.099 42.059 -0.026 0.000 1.268 391 L HN 0.491 nan 8.230 nan 0.000 0.407 392 L N 2.907 124.075 121.223 -0.092 0.000 2.305 392 L HA 0.489 4.828 4.340 -0.000 0.000 0.281 392 L C 0.382 177.231 176.870 -0.035 0.000 1.085 392 L CA 0.372 55.190 54.840 -0.037 0.000 0.813 392 L CB 1.539 43.596 42.059 -0.003 0.000 1.157 392 L HN 0.762 nan 8.230 nan 0.000 0.436 393 S N 0.960 116.660 115.700 0.000 0.000 2.593 393 S HA 0.366 4.836 4.470 -0.000 0.000 0.297 393 S C 0.935 175.548 174.600 0.021 0.000 1.112 393 S CA 0.062 58.265 58.200 0.005 0.000 1.043 393 S CB 1.228 64.433 63.200 0.008 0.000 1.054 393 S HN 0.764 nan 8.310 nan 0.000 0.516 394 T N -2.153 112.411 114.554 0.017 0.000 3.163 394 T HA 0.028 4.378 4.350 -0.000 0.000 0.260 394 T C 0.557 175.270 174.700 0.022 0.000 1.156 394 T CA 1.066 63.176 62.100 0.017 0.000 1.072 394 T CB -0.554 68.322 68.868 0.014 0.000 0.937 394 T HN 0.658 nan 8.240 nan 0.000 0.528 395 D N 0.800 121.218 120.400 0.029 0.000 2.360 395 D HA 0.273 4.912 4.640 -0.000 0.000 0.210 395 D C 1.425 177.763 176.300 0.064 0.000 1.047 395 D CA 0.753 54.775 54.000 0.036 0.000 0.854 395 D CB -0.296 40.519 40.800 0.024 0.000 0.936 395 D HN 0.519 nan 8.370 nan 0.000 0.514 396 G N 0.368 109.224 108.800 0.093 0.000 2.204 396 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.244 396 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.244 396 G C -0.183 174.782 174.900 0.109 0.000 1.062 396 G CA 0.264 45.480 45.100 0.193 0.000 0.798 396 G HN 0.290 nan 8.290 nan 0.000 0.496 397 V N -0.519 119.423 119.914 0.048 0.000 2.789 397 V HA 0.830 4.950 4.120 -0.000 0.000 0.311 397 V C 0.052 176.118 176.094 -0.046 0.000 1.073 397 V CA -1.131 61.158 62.300 -0.017 0.000 0.921 397 V CB 2.105 33.913 31.823 -0.026 0.000 1.009 397 V HN 0.593 nan 8.190 nan 0.000 0.426 398 L N 3.415 124.575 121.223 -0.104 0.000 2.329 398 L HA 0.769 5.109 4.340 -0.000 0.000 0.279 398 L C -0.734 176.033 176.870 -0.172 0.000 1.014 398 L CA 0.276 55.036 54.840 -0.132 0.000 0.814 398 L CB 1.558 43.504 42.059 -0.187 0.000 1.257 398 L HN 0.844 nan 8.230 nan 0.000 0.424 399 C N 5.486 124.689 119.300 -0.162 0.000 2.814 399 C HA 0.449 4.908 4.460 -0.000 0.000 0.269 399 C C -2.573 172.211 174.990 -0.343 0.000 1.090 399 C CA -1.217 57.648 59.018 -0.255 0.000 1.492 399 C CB 0.435 28.139 27.740 -0.059 0.000 1.825 399 C HN 0.572 nan 8.230 nan 0.000 0.442 400 P HA 0.479 nan 4.420 nan 0.000 0.287 400 P C -0.961 175.975 177.300 -0.608 0.000 1.281 400 P CA -0.045 62.829 63.100 -0.376 0.000 0.781 400 P CB 0.390 31.889 31.700 -0.335 0.000 0.903 401 F N 2.215 122.062 119.950 -0.173 0.000 2.493 401 F HA 0.380 4.907 4.527 -0.000 0.000 0.329 401 F C 0.363 176.140 175.800 -0.038 0.000 1.126 401 F CA -0.883 57.046 58.000 -0.119 0.000 0.937 401 F CB 0.827 39.835 39.000 0.014 0.000 1.146 401 F HN 0.222 nan 8.300 nan 0.000 0.442 402 Y N 2.317 122.752 120.300 0.224 0.000 2.578 402 Y HA 0.181 4.731 4.550 -0.000 0.000 0.339 402 Y C 0.560 176.589 175.900 0.215 0.000 1.231 402 Y CA -0.309 57.894 58.100 0.172 0.000 1.461 402 Y CB 0.304 38.816 38.460 0.086 0.000 1.323 402 Y HN 0.462 nan 8.280 nan 0.000 0.590 403 M N 4.669 124.491 119.600 0.370 0.000 2.385 403 M HA 0.322 4.801 4.480 -0.000 0.000 0.346 403 M C -0.993 175.292 176.300 -0.025 0.000 1.180 403 M CA 0.073 55.469 55.300 0.160 0.000 1.154 403 M CB 0.075 33.001 32.600 0.544 0.000 1.251 403 M HN 0.421 nan 8.290 nan 0.000 0.430 404 I N 2.669 123.065 120.570 -0.290 0.000 2.533 404 I HA 0.058 4.228 4.170 -0.000 0.000 0.284 404 I C 0.260 176.079 176.117 -0.497 0.000 1.109 404 I CA 0.056 61.188 61.300 -0.280 0.000 1.412 404 I CB 0.252 38.112 38.000 -0.232 0.000 1.396 404 I HN 0.564 nan 8.210 nan 0.000 0.543 405 N N 5.603 124.120 118.700 -0.305 0.000 2.258 405 N HA 0.321 5.061 4.740 -0.000 0.000 0.299 405 N C -0.433 174.950 175.510 -0.211 0.000 1.047 405 N CA -0.510 52.368 53.050 -0.287 0.000 0.814 405 N CB 1.832 39.872 38.487 -0.745 0.000 1.413 405 N HN 0.505 nan 8.380 nan 0.000 0.478 406 Q N 0.688 120.391 119.800 -0.161 0.000 2.113 406 Q HA 0.259 4.598 4.340 -0.000 0.000 0.225 406 Q C -0.497 175.440 176.000 -0.105 0.000 0.786 406 Q CA -0.496 55.236 55.803 -0.119 0.000 0.989 406 Q CB 0.481 29.155 28.738 -0.107 0.000 1.174 406 Q HN 0.518 nan 8.270 nan 0.000 0.470 407 N N 3.892 122.519 118.700 -0.121 0.000 2.219 407 N HA -0.015 4.724 4.740 -0.000 0.000 0.263 407 N C -2.392 173.084 175.510 -0.056 0.000 1.269 407 N CA 0.100 53.096 53.050 -0.089 0.000 0.831 407 N CB 0.206 38.656 38.487 -0.061 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 1.018 178.319 177.300 0.001 0.000 1.215 408 P CA 0.167 63.256 63.100 -0.018 0.000 0.780 408 P CB 0.516 32.207 31.700 -0.016 0.000 0.898 409 G N 0.423 109.231 108.800 0.013 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 0.225 175.162 174.900 0.062 0.000 1.103 409 G CA 0.220 45.339 45.100 0.032 0.000 0.647 409 G HN 0.755 nan 8.290 nan 0.000 0.512 410 V N -0.504 119.449 119.914 0.067 0.000 2.814 410 V HA 0.534 4.654 4.120 -0.000 0.000 0.307 410 V C 0.522 176.730 176.094 0.190 0.000 1.089 410 V CA 0.726 63.116 62.300 0.149 0.000 1.212 410 V CB 0.879 32.721 31.823 0.032 0.000 0.912 410 V HN 0.578 nan 8.190 nan 0.000 0.497 411 K N 2.220 122.786 120.400 0.277 0.000 2.313 411 K HA 0.571 4.891 4.320 -0.000 0.000 0.235 411 K C -0.051 176.706 176.600 0.261 0.000 1.035 411 K CA -0.640 55.767 56.287 0.200 0.000 0.868 411 K CB 1.834 34.402 32.500 0.112 0.000 1.232 411 K HN 0.836 nan 8.250 nan 0.000 0.459 412 S N 1.110 116.907 115.700 0.161 0.000 2.488 412 S HA 0.115 4.585 4.470 -0.000 0.000 0.278 412 S C 0.462 175.111 174.600 0.081 0.000 1.259 412 S CA -0.298 57.995 58.200 0.154 0.000 1.061 412 S CB -0.020 63.238 63.200 0.097 0.000 0.910 412 S HN 0.517 nan 8.310 nan 0.000 0.491 413 L N 6.248 127.515 121.223 0.073 0.000 2.629 413 L HA 0.359 4.699 4.340 -0.000 0.000 0.230 413 L C -0.184 176.682 176.870 -0.007 0.000 1.151 413 L CA -0.130 54.654 54.840 -0.093 0.000 0.924 413 L CB 0.110 41.982 42.059 -0.312 0.000 1.137 413 L HN 0.589 nan 8.230 nan 0.000 0.457 414 I N 1.358 121.965 120.570 0.062 0.000 2.474 414 I HA 0.114 4.284 4.170 -0.000 0.000 0.287 414 I C -0.040 176.098 176.117 0.036 0.000 1.048 414 I CA 0.183 61.537 61.300 0.089 0.000 1.383 414 I CB 1.080 39.131 38.000 0.086 0.000 1.412 414 I HN 0.161 nan 8.210 nan 0.000 0.531 415 K N 3.643 124.073 120.400 0.050 0.000 2.541 415 K HA 0.256 4.576 4.320 -0.000 0.000 0.250 415 K C -0.320 176.296 176.600 0.026 0.000 0.950 415 K CA -0.685 55.608 56.287 0.010 0.000 0.805 415 K CB 2.098 34.581 32.500 -0.028 0.000 1.166 415 K HN 0.587 nan 8.250 nan 0.000 0.430 416 T N 3.025 117.587 114.554 0.013 0.000 2.926 416 T HA 0.217 4.566 4.350 -0.000 0.000 0.307 416 T C -1.944 172.762 174.700 0.011 0.000 1.059 416 T CA -0.802 61.309 62.100 0.019 0.000 1.122 416 T CB 0.306 69.183 68.868 0.015 0.000 0.972 416 T HN 0.356 nan 8.240 nan 0.000 0.545 417 P HA 0.541 nan 4.420 nan 0.000 0.287 417 P C -0.702 176.622 177.300 0.040 0.000 1.296 417 P CA -0.648 62.465 63.100 0.021 0.000 0.811 417 P CB 1.017 32.752 31.700 0.058 0.000 1.211 418 E N -0.981 119.263 120.200 0.072 0.000 2.334 418 E HA 0.480 4.830 4.350 -0.000 0.000 0.256 418 E C -0.376 176.381 176.600 0.262 0.000 0.958 418 E CA -0.816 55.673 56.400 0.149 0.000 0.821 418 E CB 1.341 31.123 29.700 0.136 0.000 1.269 418 E HN 0.213 nan 8.360 nan 0.000 0.413 419 R N 1.485 122.110 120.500 0.208 0.000 2.247 419 R HA 0.224 4.564 4.340 -0.000 0.000 0.329 419 R C -0.863 175.495 176.300 0.097 0.000 1.014 419 R CA -0.895 55.286 56.100 0.135 0.000 0.907 419 R CB 0.512 30.853 30.300 0.069 0.000 1.146 419 R HN 0.264 nan 8.270 nan 0.000 0.499 420 L N 3.312 124.492 121.223 -0.072 0.000 2.700 420 L HA -0.063 4.277 4.340 -0.000 0.000 0.276 420 L C 0.211 176.981 176.870 -0.168 0.000 1.200 420 L CA 0.775 55.362 54.840 -0.421 0.000 0.951 420 L CB 0.154 41.790 42.059 -0.705 0.000 1.226 420 L HN 0.617 nan 8.230 nan 0.000 0.489 421 S N 5.197 120.836 115.700 -0.103 0.000 2.578 421 S HA 0.441 4.911 4.470 -0.000 0.000 0.283 421 S C 1.145 175.698 174.600 -0.078 0.000 1.195 421 S CA -0.819 57.345 58.200 -0.061 0.000 1.050 421 S CB 1.042 64.230 63.200 -0.020 0.000 1.012 421 S HN 0.643 nan 8.310 nan 0.000 0.511 422 L N 1.096 122.283 121.223 -0.061 0.000 2.179 422 L HA 0.182 4.522 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 0.370 55.172 54.840 -0.063 0.000 0.779 422 L CB -0.738 41.293 42.059 -0.047 0.000 0.922 422 L HN 0.781 nan 8.230 nan 0.000 0.443 423 E N 0.841 121.015 120.200 -0.044 0.000 3.715 423 E HA -0.203 4.147 4.350 -0.000 0.000 0.296 423 E C 1.110 177.679 176.600 -0.051 0.000 0.773 423 E CA 0.777 57.153 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 0.468 nan 8.360 nan 0.000 0.552 424 G N 3.188 111.955 108.800 -0.054 0.000 2.159 424 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.256 424 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.256 424 G C 0.149 174.992 174.900 -0.096 0.000 0.977 424 G CA 0.295 45.354 45.100 -0.069 0.000 0.652 424 G HN 0.667 nan 8.290 nan 0.000 0.531 425 E N 0.252 120.397 120.200 -0.091 0.000 2.481 425 E HA 0.292 4.642 4.350 -0.000 0.000 0.263 425 E C 0.558 177.073 176.600 -0.141 0.000 0.992 425 E CA -0.075 56.257 56.400 -0.112 0.000 0.938 425 E CB 0.278 29.928 29.700 -0.083 0.000 0.933 425 E HN 0.421 nan 8.360 nan 0.000 0.453 426 R N 2.926 123.296 120.500 -0.217 0.000 2.265 426 R HA 0.177 4.517 4.340 -0.000 0.000 0.319 426 R C -0.455 175.769 176.300 -0.128 0.000 1.006 426 R CA -0.584 55.363 56.100 -0.256 0.000 0.880 426 R CB 1.014 30.969 30.300 -0.575 0.000 1.077 426 R HN 0.408 nan 8.270 nan 0.000 0.454 427 Q N 2.817 122.580 119.800 -0.060 0.000 2.306 427 Q HA 0.332 4.672 4.340 -0.000 0.000 0.241 427 Q C -1.825 174.216 176.000 0.068 0.000 0.948 427 Q CA -1.944 53.863 55.803 0.007 0.000 0.886 427 Q CB 0.074 28.814 28.738 0.003 0.000 1.227 427 Q HN 0.400 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 63.182 63.100 0.136 0.000 0.800 428 P CB 0.000 31.767 31.700 0.112 0.000 0.726