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 3k28_1_D DATA FIRST_RESID 2 DATA SEQUENCE RKFDKSIAAF EEAQDLXPGG VNSPVRAFKS VGXNPLFXER GKGSKVYDID DATA SEQUENCE GNEYIDYVLS WGPLIHGHAN DRVVEALKAV AERGTSFGAP TEIENKLAKL DATA SEQUENCE VIERVPSIEI VRXVNSGTEA TXSALRLARG YTGRNKILKF IGCYHGHGDS DATA SEQUENCE LLIKAXXXXX XXXLPDSPGV PEGVAKNTIT VAYNDLESVK YAFEQFGDDI DATA SEQUENCE ACVIVEPVAG NXGVVPPQPG FLEGLREVTE QNGALLIFDE VXTGFRVAYN DATA SEQUENCE CGQGYYGVTP DLTCLGKVIG GGLPVGAYGG KAEIXRQVAP SGPIYQAGTL DATA SEQUENCE SGNPLAXAAG YETLVQLTPE SYVEFERKAE XLEAGLRKAA EKHGIPHHIN DATA SEQUENCE RAGSXIGIFF TDEPVINYDA AKSSNLQFFA AYYREXVEQG VFLPPSQFEG DATA SEQUENCE LFLSTVHSDA DIEATIAAAE IAXSKLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 175.904 176.300 -0.661 0.000 0.893 2 R CA 0.000 55.862 56.100 -0.397 0.000 0.921 2 R CB 0.000 30.059 30.300 -0.402 0.000 0.687 3 K N 1.862 121.874 120.400 -0.646 0.000 2.159 3 K HA 0.624 4.944 4.320 -0.000 0.000 0.266 3 K C -0.329 175.851 176.600 -0.699 0.000 0.975 3 K CA -0.329 55.643 56.287 -0.524 0.000 0.865 3 K CB 0.378 32.736 32.500 -0.237 0.000 1.087 3 K HN 0.537 nan 8.250 nan 0.000 0.446 4 F N 0.657 120.610 119.950 0.006 0.000 2.724 4 F HA 0.116 4.643 4.527 -0.000 0.000 0.310 4 F C 1.165 176.958 175.800 -0.011 0.000 1.107 4 F CA -0.684 57.318 58.000 0.004 0.000 1.218 4 F CB 0.947 39.949 39.000 0.004 0.000 1.042 4 F HN 0.721 nan 8.300 nan 0.000 0.540 5 D N 1.635 122.081 120.400 0.078 0.000 2.133 5 D HA -0.219 4.421 4.640 -0.000 0.000 0.192 5 D C 1.829 178.138 176.300 0.014 0.000 1.001 5 D CA 1.577 55.601 54.000 0.040 0.000 0.844 5 D CB -0.040 40.762 40.800 0.003 0.000 0.944 5 D HN 0.368 nan 8.370 nan 0.000 0.447 6 K N 0.540 120.940 120.400 -0.001 0.000 2.097 6 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 6 K C 2.479 179.019 176.600 -0.101 0.000 1.050 6 K CA 0.700 56.961 56.287 -0.043 0.000 0.938 6 K CB -0.033 32.448 32.500 -0.032 0.000 0.718 6 K HN -0.060 nan 8.250 nan 0.000 0.442 7 S N 1.334 117.016 115.700 -0.030 0.000 2.368 7 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 7 S C 1.972 176.519 174.600 -0.088 0.000 1.029 7 S CA 0.964 59.122 58.200 -0.070 0.000 0.988 7 S CB -0.191 63.085 63.200 0.126 0.000 0.838 7 S HN 0.190 nan 8.310 nan 0.000 0.462 8 I N 1.670 122.251 120.570 0.019 0.000 2.163 8 I HA -0.256 3.913 4.170 -0.000 0.000 0.243 8 I C 2.658 178.788 176.117 0.022 0.000 1.085 8 I CA 1.262 62.599 61.300 0.062 0.000 1.347 8 I CB -0.465 37.580 38.000 0.076 0.000 1.044 8 I HN 0.268 nan 8.210 nan 0.000 0.408 9 A N 0.598 123.389 122.820 -0.048 0.000 1.898 9 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 9 A C 2.536 180.030 177.584 -0.150 0.000 1.181 9 A CA 1.684 53.676 52.037 -0.075 0.000 0.620 9 A CB -0.841 18.115 19.000 -0.073 0.000 0.819 9 A HN 0.422 nan 8.150 nan 0.000 0.442 10 A N -1.541 121.078 122.820 -0.335 0.000 1.972 10 A HA -0.029 4.290 4.320 -0.000 0.000 0.219 10 A C 1.979 179.316 177.584 -0.410 0.000 1.169 10 A CA 1.569 53.251 52.037 -0.591 0.000 0.635 10 A CB -0.633 17.589 19.000 -1.295 0.000 0.810 10 A HN 0.572 nan 8.150 nan 0.000 0.446 11 F N 0.560 120.287 119.950 -0.371 0.000 2.259 11 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 11 F C 2.229 178.056 175.800 0.045 0.000 1.088 11 F CA 1.451 59.497 58.000 0.077 0.000 1.358 11 F CB -0.040 39.079 39.000 0.198 0.000 1.040 11 F HN 0.215 nan 8.300 nan 0.000 0.505 12 E N 0.328 120.502 120.200 -0.043 0.000 2.072 12 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 12 E C 2.276 178.806 176.600 -0.116 0.000 0.985 12 E CA 1.295 57.629 56.400 -0.110 0.000 0.801 12 E CB -0.139 29.533 29.700 -0.045 0.000 0.750 12 E HN 0.396 nan 8.360 nan 0.000 0.452 13 E N 0.303 120.456 120.200 -0.078 0.000 2.051 13 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 13 E C 2.116 178.692 176.600 -0.039 0.000 0.991 13 E CA 0.879 57.248 56.400 -0.051 0.000 0.799 13 E CB -0.639 29.037 29.700 -0.039 0.000 0.748 13 E HN 0.499 nan 8.360 nan 0.000 0.449 14 A N 1.179 123.997 122.820 -0.004 0.000 1.948 14 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 14 A C 2.187 179.719 177.584 -0.086 0.000 1.177 14 A CA 1.801 53.862 52.037 0.040 0.000 0.636 14 A CB -0.606 18.544 19.000 0.249 0.000 0.815 14 A HN 0.265 nan 8.150 nan 0.000 0.449 15 Q N 0.241 119.900 119.800 -0.234 0.000 2.181 15 Q HA -0.157 4.182 4.340 -0.000 0.000 0.205 15 Q C 0.627 176.559 176.000 -0.114 0.000 0.980 15 Q CA 1.558 57.221 55.803 -0.234 0.000 0.862 15 Q CB -0.442 28.129 28.738 -0.278 0.000 0.905 15 Q HN 0.693 nan 8.270 nan 0.000 0.429 16 D N -0.457 119.895 120.400 -0.079 0.000 2.328 16 D HA 0.161 4.801 4.640 -0.000 0.000 0.221 16 D C 0.543 176.828 176.300 -0.025 0.000 1.072 16 D CA 0.156 54.129 54.000 -0.046 0.000 0.850 16 D CB 0.421 41.199 40.800 -0.037 0.000 0.922 16 D HN 0.171 nan 8.370 nan 0.000 0.516 20 G N 1.075 109.881 108.800 0.010 0.000 2.180 20 G HA2 0.071 4.031 3.960 -0.000 0.000 0.263 20 G HA3 0.071 4.031 3.960 -0.000 0.000 0.263 20 G C 1.005 175.940 174.900 0.059 0.000 0.989 20 G CA 1.059 46.184 45.100 0.042 0.000 0.692 20 G HN 1.830 nan 8.290 nan 0.000 0.526 21 G N -2.670 106.123 108.800 -0.011 0.000 2.179 21 G HA2 0.120 4.080 3.960 -0.000 0.000 0.257 21 G HA3 0.120 4.080 3.960 -0.000 0.000 0.257 21 G C 0.805 175.834 174.900 0.214 0.000 1.010 21 G CA 1.534 46.633 45.100 -0.002 0.000 0.736 21 G HN 2.414 nan 8.290 nan 0.000 0.513 22 V N -4.720 115.292 119.914 0.163 0.000 3.130 22 V HA 0.795 4.915 4.120 -0.000 0.000 0.310 22 V C 0.561 176.694 176.094 0.065 0.000 1.158 22 V CA -0.797 61.586 62.300 0.137 0.000 1.029 22 V CB 1.927 33.841 31.823 0.151 0.000 1.057 22 V HN -0.084 nan 8.190 nan 0.000 0.436 23 N N 0.762 119.488 118.700 0.042 0.000 2.280 23 N HA 0.264 5.004 4.740 -0.000 0.000 0.192 23 N C 0.074 175.579 175.510 -0.008 0.000 1.109 23 N CA 0.610 53.671 53.050 0.019 0.000 0.855 23 N CB 1.041 39.545 38.487 0.027 0.000 0.974 23 N HN 0.753 nan 8.380 nan 0.000 0.482 24 S N -0.470 115.218 115.700 -0.019 0.000 2.562 24 S HA 0.333 4.803 4.470 -0.000 0.000 0.274 24 S C -2.139 172.412 174.600 -0.082 0.000 1.160 24 S CA -0.992 57.163 58.200 -0.074 0.000 0.933 24 S CB 1.639 64.770 63.200 -0.115 0.000 1.100 24 S HN -0.223 nan 8.310 nan 0.000 0.468 25 P HA -0.120 nan 4.420 nan 0.000 0.216 25 P C 1.500 178.749 177.300 -0.085 0.000 1.154 25 P CA 0.802 63.853 63.100 -0.080 0.000 0.865 25 P CB 0.119 31.754 31.700 -0.109 0.000 0.789 26 V N -0.066 119.730 119.914 -0.197 0.000 2.720 26 V HA -0.222 3.897 4.120 -0.000 0.000 0.256 26 V C 2.071 178.133 176.094 -0.053 0.000 1.082 26 V CA 1.649 63.821 62.300 -0.214 0.000 1.101 26 V CB -0.826 30.684 31.823 -0.522 0.000 0.693 26 V HN 0.083 nan 8.190 nan 0.000 0.479 27 R N 0.019 120.534 120.500 0.024 0.000 2.316 27 R HA 0.072 4.412 4.340 -0.000 0.000 0.202 27 R C 1.980 178.450 176.300 0.284 0.000 1.029 27 R CA 0.896 57.122 56.100 0.210 0.000 1.018 27 R CB -0.327 30.057 30.300 0.140 0.000 0.888 27 R HN 0.550 nan 8.270 nan 0.000 0.471 28 A N 0.320 123.258 122.820 0.198 0.000 2.208 28 A HA 0.031 4.351 4.320 -0.000 0.000 0.209 28 A C 0.191 177.901 177.584 0.211 0.000 1.161 28 A CA -0.054 52.086 52.037 0.172 0.000 0.782 28 A CB -0.274 18.868 19.000 0.236 0.000 0.816 28 A HN 0.356 nan 8.150 nan 0.000 0.477 29 F N -1.163 118.748 119.950 -0.066 0.000 3.084 29 F HA -0.285 4.242 4.527 0.000 0.000 0.286 29 F C 1.495 177.266 175.800 -0.049 0.000 0.855 29 F CA 1.047 59.004 58.000 -0.070 0.000 1.091 29 F CB -1.984 36.949 39.000 -0.111 0.000 1.177 29 F HN 0.315 nan 8.300 nan 0.000 0.542 30 K N -0.689 119.781 120.400 0.117 0.000 2.097 30 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 30 K C 1.837 178.475 176.600 0.065 0.000 1.049 30 K CA 1.574 57.916 56.287 0.091 0.000 0.933 30 K CB -0.225 32.325 32.500 0.084 0.000 0.717 30 K HN 0.376 nan 8.250 nan 0.000 0.442 31 S N 1.106 116.828 115.700 0.038 0.000 2.447 31 S HA -0.070 4.399 4.470 -0.000 0.000 0.233 31 S C 1.861 176.497 174.600 0.060 0.000 1.006 31 S CA 1.157 59.385 58.200 0.047 0.000 0.957 31 S CB -0.096 63.121 63.200 0.030 0.000 0.773 31 S HN 0.289 nan 8.310 nan 0.000 0.507 32 V N -1.332 118.591 119.914 0.015 0.000 3.483 32 V HA 0.599 4.718 4.120 -0.000 0.000 0.301 32 V C 0.859 176.987 176.094 0.055 0.000 1.389 32 V CA -0.184 62.114 62.300 -0.004 0.000 1.101 32 V CB -1.183 30.475 31.823 -0.275 0.000 0.971 32 V HN 0.428 nan 8.190 nan 0.000 0.434 36 P HA 0.222 nan 4.420 nan 0.000 0.269 36 P C -0.501 176.255 177.300 -0.907 0.000 1.215 36 P CA -0.024 62.231 63.100 -1.407 0.000 0.780 36 P CB 0.674 31.755 31.700 -1.031 0.000 0.898 37 L N 2.598 123.183 121.223 -1.063 0.000 2.265 37 L HA 0.338 4.677 4.340 -0.000 0.000 0.288 37 L C 0.424 177.173 176.870 -0.202 0.000 1.058 37 L CA -0.415 54.171 54.840 -0.424 0.000 0.809 37 L CB -0.068 41.710 42.059 -0.468 0.000 1.179 37 L HN 0.269 nan 8.230 nan 0.000 0.429 41 R N -0.432 120.109 120.500 0.069 0.000 2.733 41 R HA 0.748 5.088 4.340 -0.000 0.000 0.272 41 R C -0.417 175.901 176.300 0.030 0.000 1.029 41 R CA -0.605 55.520 56.100 0.042 0.000 0.888 41 R CB 1.398 31.707 30.300 0.015 0.000 1.251 41 R HN 0.064 nan 8.270 nan 0.000 0.464 42 G N 0.479 109.235 108.800 -0.074 0.000 2.690 42 G HA2 0.611 4.571 3.960 -0.000 0.000 0.293 42 G HA3 0.611 4.571 3.960 -0.000 0.000 0.293 42 G C -1.605 173.327 174.900 0.053 0.000 1.399 42 G CA -0.639 44.317 45.100 -0.239 0.000 0.890 42 G HN 0.280 nan 8.290 nan 0.000 0.485 43 K N 0.194 120.676 120.400 0.136 0.000 2.619 43 K HA 0.576 4.896 4.320 -0.000 0.000 0.251 43 K C 0.638 177.323 176.600 0.142 0.000 0.987 43 K CA 0.376 56.759 56.287 0.160 0.000 0.844 43 K CB 1.233 33.817 32.500 0.139 0.000 1.237 43 K HN 1.673 nan 8.250 nan 0.000 0.447 44 G N 2.459 111.343 108.800 0.139 0.000 2.591 44 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.298 44 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.298 44 G C 0.608 175.533 174.900 0.043 0.000 1.195 44 G CA 0.941 46.083 45.100 0.070 0.000 0.989 44 G HN 0.829 nan 8.290 nan 0.000 0.551 45 S N 0.590 116.218 115.700 -0.120 0.000 2.603 45 S HA 0.311 4.781 4.470 -0.000 0.000 0.220 45 S C 0.695 175.184 174.600 -0.186 0.000 0.967 45 S CA 1.242 59.231 58.200 -0.352 0.000 0.920 45 S CB 0.189 62.882 63.200 -0.846 0.000 0.773 45 S HN 0.609 nan 8.310 nan 0.000 0.529 46 K N 1.365 121.724 120.400 -0.068 0.000 2.164 46 K HA 0.649 4.968 4.320 -0.000 0.000 0.258 46 K C -1.020 175.460 176.600 -0.201 0.000 0.951 46 K CA -0.654 55.541 56.287 -0.153 0.000 0.844 46 K CB 1.943 34.324 32.500 -0.198 0.000 1.099 46 K HN 0.088 nan 8.250 nan 0.000 0.435 47 V N 3.348 123.073 119.914 -0.315 0.000 2.823 47 V HA 0.535 4.655 4.120 -0.000 0.000 0.312 47 V C -1.806 174.056 176.094 -0.387 0.000 1.072 47 V CA -0.789 61.331 62.300 -0.301 0.000 0.937 47 V CB 1.542 33.288 31.823 -0.129 0.000 1.013 47 V HN 0.652 nan 8.190 nan 0.000 0.430 48 Y N 3.877 124.170 120.300 -0.011 0.000 2.350 48 Y HA 0.522 5.072 4.550 -0.000 0.000 0.338 48 Y C 0.114 176.047 175.900 0.055 0.000 0.961 48 Y CA -1.099 57.023 58.100 0.036 0.000 1.100 48 Y CB 1.429 39.878 38.460 -0.019 0.000 1.179 48 Y HN 0.844 nan 8.280 nan 0.000 0.454 49 D N 1.915 122.472 120.400 0.262 0.000 2.411 49 D HA 0.057 4.697 4.640 -0.000 0.000 0.251 49 D C 1.143 177.538 176.300 0.159 0.000 1.201 49 D CA -0.544 53.573 54.000 0.195 0.000 0.996 49 D CB 0.748 41.702 40.800 0.256 0.000 1.101 49 D HN 0.639 nan 8.370 nan 0.000 0.504 50 I N -3.572 117.082 120.570 0.141 0.000 2.916 50 I HA -0.032 4.138 4.170 -0.000 0.000 0.267 50 I C 0.323 176.475 176.117 0.057 0.000 1.263 50 I CA 0.861 62.218 61.300 0.095 0.000 1.471 50 I CB -0.275 37.778 38.000 0.089 0.000 1.089 50 I HN 0.116 nan 8.210 nan 0.000 0.468 51 D N 1.602 122.041 120.400 0.065 0.000 2.328 51 D HA 0.137 4.777 4.640 -0.000 0.000 0.221 51 D C 1.646 177.944 176.300 -0.005 0.000 1.072 51 D CA 0.867 54.874 54.000 0.012 0.000 0.850 51 D CB 0.741 41.533 40.800 -0.014 0.000 0.922 51 D HN 0.646 nan 8.370 nan 0.000 0.516 52 G N 1.722 110.542 108.800 0.035 0.000 2.179 52 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 52 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 52 G C 0.112 175.039 174.900 0.046 0.000 0.977 52 G CA -0.218 44.904 45.100 0.037 0.000 0.641 52 G HN 0.338 nan 8.290 nan 0.000 0.533 53 N N 0.890 119.587 118.700 -0.005 0.000 2.513 53 N HA 0.431 5.171 4.740 -0.000 0.000 0.268 53 N C -0.006 175.330 175.510 -0.290 0.000 1.180 53 N CA 0.073 53.010 53.050 -0.188 0.000 0.948 53 N CB 0.877 39.197 38.487 -0.279 0.000 1.083 53 N HN 0.505 nan 8.380 nan 0.000 0.455 54 E N 1.938 121.876 120.200 -0.437 0.000 2.231 54 E HA 0.268 4.618 4.350 -0.000 0.000 0.277 54 E C -1.363 174.802 176.600 -0.725 0.000 0.999 54 E CA -0.495 55.568 56.400 -0.560 0.000 0.827 54 E CB 0.658 30.157 29.700 -0.334 0.000 1.101 54 E HN 0.459 nan 8.360 nan 0.000 0.393 55 Y N 1.916 122.037 120.300 -0.298 0.000 2.524 55 Y HA 0.382 4.932 4.550 -0.000 0.000 0.347 55 Y C -0.232 175.595 175.900 -0.122 0.000 1.005 55 Y CA -0.994 57.031 58.100 -0.125 0.000 1.025 55 Y CB 1.316 39.761 38.460 -0.025 0.000 1.275 55 Y HN 0.391 nan 8.280 nan 0.000 0.460 56 I N 2.541 123.187 120.570 0.126 0.000 2.396 56 I HA 0.085 4.255 4.170 -0.000 0.000 0.289 56 I C -0.286 175.880 176.117 0.082 0.000 1.056 56 I CA 0.051 61.369 61.300 0.029 0.000 1.365 56 I CB 0.381 38.423 38.000 0.070 0.000 1.407 56 I HN 0.522 nan 8.210 nan 0.000 0.509 57 D N 6.211 126.605 120.400 -0.010 0.000 2.313 57 D HA 0.122 4.762 4.640 -0.000 0.000 0.239 57 D C -0.284 175.972 176.300 -0.073 0.000 1.142 57 D CA 0.038 54.097 54.000 0.098 0.000 0.847 57 D CB 0.627 41.568 40.800 0.234 0.000 1.082 57 D HN 0.336 nan 8.370 nan 0.000 0.480 58 Y N 2.216 122.573 120.300 0.096 0.000 2.584 58 Y HA 0.127 4.677 4.550 -0.001 0.000 0.254 58 Y C 1.603 177.467 175.900 -0.059 0.000 1.177 58 Y CA -0.212 57.897 58.100 0.015 0.000 1.216 58 Y CB 0.771 39.202 38.460 -0.047 0.000 1.172 58 Y HN 0.262 nan 8.280 nan 0.000 0.529 59 V N -0.904 118.920 119.914 -0.149 0.000 2.581 59 V HA -0.070 4.050 4.120 -0.000 0.000 0.240 59 V C 1.273 177.128 176.094 -0.399 0.000 1.054 59 V CA 0.433 62.456 62.300 -0.461 0.000 1.076 59 V CB -0.281 30.994 31.823 -0.914 0.000 0.748 59 V HN 0.348 nan 8.190 nan 0.000 0.474 60 L N 1.602 122.706 121.223 -0.197 0.000 3.739 60 L HA -0.263 4.076 4.340 -0.000 0.000 0.442 60 L C 0.922 177.626 176.870 -0.276 0.000 1.241 60 L CA 0.415 55.120 54.840 -0.225 0.000 0.819 60 L CB -2.068 39.882 42.059 -0.182 0.000 1.679 60 L HN 0.541 nan 8.230 nan 0.000 0.889 61 S N -1.034 114.564 115.700 -0.170 0.000 3.445 61 S HA -0.229 4.241 4.470 -0.000 0.000 0.319 61 S C 0.410 175.034 174.600 0.040 0.000 1.209 61 S CA 1.628 59.825 58.200 -0.005 0.000 0.934 61 S CB -1.088 62.135 63.200 0.038 0.000 0.999 61 S HN 0.763 nan 8.310 nan 0.000 0.582 62 W N -2.806 118.271 121.300 -0.372 0.000 3.294 62 W HA -0.104 4.556 4.660 -0.001 0.000 0.333 62 W C 1.262 177.172 176.519 -1.015 0.000 1.285 62 W CA 0.731 57.719 57.345 -0.596 0.000 0.650 62 W CB -1.840 27.488 29.460 -0.220 0.000 2.374 62 W HN 1.443 nan 8.180 nan 0.000 1.248 63 G N -4.057 104.095 108.800 -1.079 0.000 2.699 63 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.198 63 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.198 63 G C -0.603 174.136 174.900 -0.269 0.000 1.033 63 G CA 0.014 44.658 45.100 -0.760 0.000 0.728 63 G HN 0.172 nan 8.290 nan 0.000 0.484 64 P HA 0.103 nan 4.420 nan 0.000 0.218 64 P C 1.102 178.350 177.300 -0.087 0.000 1.148 64 P CA 0.690 63.749 63.100 -0.068 0.000 0.822 64 P CB -0.079 31.605 31.700 -0.026 0.000 0.784 65 L N -0.338 120.802 121.223 -0.140 0.000 2.437 65 L HA 0.128 4.468 4.340 -0.000 0.000 0.243 65 L C 1.571 178.369 176.870 -0.120 0.000 1.346 65 L CA -0.234 54.520 54.840 -0.143 0.000 1.233 65 L CB -0.625 41.280 42.059 -0.258 0.000 1.436 65 L HN -0.086 nan 8.230 nan 0.000 0.416 66 I N 0.222 120.705 120.570 -0.145 0.000 2.567 66 I HA -0.241 3.929 4.170 -0.000 0.000 0.257 66 I C 1.758 177.739 176.117 -0.227 0.000 1.184 66 I CA 1.506 62.695 61.300 -0.185 0.000 1.451 66 I CB -0.138 37.728 38.000 -0.223 0.000 1.089 66 I HN 0.506 nan 8.210 nan 0.000 0.441 67 H N 0.031 119.138 119.070 0.062 0.000 2.592 67 H HA 0.461 5.017 4.556 -0.001 0.000 0.279 67 H C 1.105 176.447 175.328 0.024 0.000 1.089 67 H CA 0.459 56.539 56.048 0.053 0.000 1.150 67 H CB -0.334 29.445 29.762 0.028 0.000 1.575 67 H HN 0.319 nan 8.280 nan 0.000 0.547 68 G N 0.903 109.732 108.800 0.050 0.000 2.693 68 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.226 68 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.226 68 G C -0.556 174.296 174.900 -0.079 0.000 1.354 68 G CA -0.710 44.365 45.100 -0.041 0.000 0.873 68 G HN 0.500 nan 8.290 nan 0.000 0.562 69 H N 0.415 119.517 119.070 0.053 0.000 2.683 69 H HA 0.462 5.019 4.556 0.000 0.000 0.339 69 H C 1.268 176.634 175.328 0.063 0.000 1.081 69 H CA 0.866 56.951 56.048 0.062 0.000 1.432 69 H CB 0.937 30.739 29.762 0.067 0.000 1.462 69 H HN 2.037 nan 8.280 nan 0.000 0.557 70 A N 3.503 126.428 122.820 0.175 0.000 2.560 70 A HA -0.254 4.066 4.320 -0.000 0.000 0.299 70 A C 0.807 178.444 177.584 0.089 0.000 1.484 70 A CA 0.761 52.869 52.037 0.118 0.000 0.749 70 A CB -1.990 17.077 19.000 0.111 0.000 1.072 70 A HN 0.844 nan 8.150 nan 0.000 0.426 71 N N 0.160 118.910 118.700 0.083 0.000 2.411 71 N HA -0.027 4.713 4.740 -0.000 0.000 0.261 71 N C 0.708 176.237 175.510 0.032 0.000 1.248 71 N CA 0.548 53.631 53.050 0.055 0.000 0.885 71 N CB 0.364 38.886 38.487 0.059 0.000 1.062 71 N HN 0.427 nan 8.380 nan 0.000 0.471 72 D N 4.141 124.551 120.400 0.016 0.000 2.126 72 D HA -0.203 4.436 4.640 -0.000 0.000 0.190 72 D C 1.668 177.973 176.300 0.010 0.000 1.001 72 D CA 1.647 55.655 54.000 0.012 0.000 0.841 72 D CB -0.002 40.800 40.800 0.003 0.000 0.949 72 D HN 0.629 nan 8.370 nan 0.000 0.446 73 R N 0.173 120.669 120.500 -0.007 0.000 2.091 73 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 73 R C 2.429 178.741 176.300 0.021 0.000 1.136 73 R CA 0.802 56.902 56.100 -0.001 0.000 0.959 73 R CB -0.350 29.934 30.300 -0.027 0.000 0.856 73 R HN 0.117 nan 8.270 nan 0.000 0.437 74 V N 0.200 120.129 119.914 0.025 0.000 2.270 74 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 74 V C 2.346 178.469 176.094 0.048 0.000 1.043 74 V CA 1.598 63.926 62.300 0.048 0.000 1.014 74 V CB -0.389 31.472 31.823 0.064 0.000 0.645 74 V HN 0.118 nan 8.190 nan 0.000 0.447 75 V N -0.197 119.744 119.914 0.044 0.000 2.287 75 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 75 V C 2.599 178.715 176.094 0.036 0.000 1.053 75 V CA 2.249 64.575 62.300 0.043 0.000 1.027 75 V CB -0.650 31.198 31.823 0.042 0.000 0.646 75 V HN 0.516 nan 8.190 nan 0.000 0.447 76 E N 0.222 120.442 120.200 0.032 0.000 2.077 76 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 76 E C 2.224 178.844 176.600 0.034 0.000 0.989 76 E CA 1.547 57.964 56.400 0.029 0.000 0.800 76 E CB -0.607 29.108 29.700 0.025 0.000 0.746 76 E HN 0.547 nan 8.360 nan 0.000 0.452 77 A N 0.317 123.162 122.820 0.042 0.000 1.877 77 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 77 A C 2.309 179.920 177.584 0.045 0.000 1.186 77 A CA 1.419 53.485 52.037 0.049 0.000 0.620 77 A CB -0.806 18.234 19.000 0.067 0.000 0.822 77 A HN 0.288 nan 8.150 nan 0.000 0.443 78 L N -0.747 120.503 121.223 0.044 0.000 2.012 78 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 78 L C 2.662 179.551 176.870 0.033 0.000 1.073 78 L CA 2.046 56.909 54.840 0.040 0.000 0.748 78 L CB -0.490 41.593 42.059 0.041 0.000 0.891 78 L HN 0.376 nan 8.230 nan 0.000 0.431 79 K N -0.169 120.250 120.400 0.031 0.000 2.057 79 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 79 K C 2.216 178.832 176.600 0.027 0.000 1.049 79 K CA 1.429 57.733 56.287 0.027 0.000 0.931 79 K CB -0.297 32.218 32.500 0.025 0.000 0.714 79 K HN 0.302 nan 8.250 nan 0.000 0.440 80 A N 0.850 123.687 122.820 0.030 0.000 1.930 80 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 80 A C 2.351 179.957 177.584 0.037 0.000 1.175 80 A CA 1.333 53.389 52.037 0.031 0.000 0.627 80 A CB -0.533 18.485 19.000 0.029 0.000 0.815 80 A HN 0.074 nan 8.150 nan 0.000 0.443 81 V N -0.239 119.699 119.914 0.039 0.000 2.323 81 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 81 V C 3.058 179.173 176.094 0.036 0.000 1.041 81 V CA 1.715 64.044 62.300 0.047 0.000 1.025 81 V CB -1.180 30.671 31.823 0.046 0.000 0.656 81 V HN 0.600 nan 8.190 nan 0.000 0.451 82 A N -0.286 122.547 122.820 0.022 0.000 1.948 82 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 82 A C 2.137 179.730 177.584 0.014 0.000 1.177 82 A CA 2.124 54.167 52.037 0.009 0.000 0.636 82 A CB -0.526 18.481 19.000 0.011 0.000 0.815 82 A HN 0.640 nan 8.150 nan 0.000 0.449 83 E N -0.982 119.233 120.200 0.026 0.000 2.204 83 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 83 E C 1.976 178.603 176.600 0.045 0.000 0.989 83 E CA 0.899 57.317 56.400 0.030 0.000 0.824 83 E CB -0.060 29.657 29.700 0.029 0.000 0.756 83 E HN 0.578 nan 8.360 nan 0.000 0.477 84 R N -0.526 120.013 120.500 0.065 0.000 2.334 84 R HA 0.183 4.523 4.340 -0.000 0.000 0.212 84 R C 0.107 176.516 176.300 0.182 0.000 0.897 84 R CA 0.394 56.564 56.100 0.117 0.000 1.056 84 R CB 1.347 31.722 30.300 0.125 0.000 1.046 84 R HN 0.068 nan 8.270 nan 0.000 0.513 85 G N 0.280 109.117 108.800 0.062 0.000 3.187 85 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.682 85 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.682 85 G C 0.371 175.103 174.900 -0.281 0.000 1.266 85 G CA -0.255 44.771 45.100 -0.124 0.000 0.902 85 G HN 0.090 nan 8.290 nan 0.000 0.589 86 T N -1.875 112.505 114.554 -0.291 0.000 3.043 86 T HA 0.539 4.888 4.350 -0.000 0.000 0.263 86 T C 1.106 175.624 174.700 -0.303 0.000 1.094 86 T CA 1.357 63.328 62.100 -0.216 0.000 1.127 86 T CB 0.395 69.191 68.868 -0.119 0.000 0.905 86 T HN 1.716 nan 8.240 nan 0.000 0.490 87 S N -1.006 114.371 115.700 -0.538 0.000 2.543 87 S HA 0.618 5.088 4.470 -0.000 0.000 0.271 87 S C -1.126 173.085 174.600 -0.649 0.000 1.148 87 S CA -0.807 57.140 58.200 -0.421 0.000 0.914 87 S CB 0.942 64.027 63.200 -0.191 0.000 1.096 87 S HN 0.171 nan 8.310 nan 0.000 0.471 88 F N 1.944 121.901 119.950 0.012 0.000 2.747 88 F HA 0.406 4.933 4.527 -0.001 0.000 0.305 88 F C 1.987 177.794 175.800 0.012 0.000 1.065 88 F CA 0.320 58.326 58.000 0.011 0.000 1.230 88 F CB 0.211 39.216 39.000 0.007 0.000 1.027 88 F HN 0.881 nan 8.300 nan 0.000 0.607 89 G N 0.987 109.884 108.800 0.162 0.000 2.143 89 G HA2 0.028 3.987 3.960 -0.000 0.000 0.248 89 G HA3 0.028 3.987 3.960 -0.000 0.000 0.248 89 G C 0.035 174.998 174.900 0.105 0.000 0.991 89 G CA 0.131 45.294 45.100 0.106 0.000 0.689 89 G HN 0.785 nan 8.290 nan 0.000 0.522 90 A N -0.787 122.111 122.820 0.130 0.000 2.556 90 A HA 0.921 5.240 4.320 -0.000 0.000 0.294 90 A C -2.526 175.098 177.584 0.067 0.000 1.091 90 A CA -1.089 50.994 52.037 0.076 0.000 0.704 90 A CB 1.074 20.105 19.000 0.051 0.000 1.300 90 A HN 0.153 nan 8.150 nan 0.000 0.406 91 P HA 0.375 nan 4.420 nan 0.000 0.268 91 P C -0.181 177.122 177.300 0.006 0.000 1.208 91 P CA 0.251 63.362 63.100 0.019 0.000 0.777 91 P CB 0.590 32.290 31.700 0.001 0.000 0.875 92 T N -3.001 111.562 114.554 0.015 0.000 2.906 92 T HA 0.334 4.684 4.350 -0.000 0.000 0.295 92 T C 0.696 175.388 174.700 -0.013 0.000 1.061 92 T CA -0.779 61.322 62.100 0.001 0.000 1.000 92 T CB 1.711 70.618 68.868 0.066 0.000 1.103 92 T HN 0.298 nan 8.240 nan 0.000 0.486 93 E N 0.388 120.569 120.200 -0.033 0.000 2.152 93 E HA -0.003 4.346 4.350 -0.000 0.000 0.192 93 E C 1.727 178.298 176.600 -0.048 0.000 0.983 93 E CA 0.517 56.893 56.400 -0.041 0.000 0.818 93 E CB -0.066 29.602 29.700 -0.052 0.000 0.758 93 E HN 0.662 nan 8.360 nan 0.000 0.467 94 I N 1.470 122.016 120.570 -0.039 0.000 2.361 94 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 94 I C 1.950 178.048 176.117 -0.031 0.000 1.133 94 I CA 1.315 62.581 61.300 -0.057 0.000 1.413 94 I CB 0.111 38.090 38.000 -0.033 0.000 1.073 94 I HN 0.081 nan 8.210 nan 0.000 0.424 95 E N 0.455 120.653 120.200 -0.003 0.000 2.077 95 E HA -0.234 4.115 4.350 -0.000 0.000 0.193 95 E C 1.827 178.426 176.600 -0.002 0.000 0.989 95 E CA 1.361 57.766 56.400 0.007 0.000 0.800 95 E CB -0.074 29.634 29.700 0.013 0.000 0.746 95 E HN 0.521 nan 8.360 nan 0.000 0.452 96 N N 0.880 119.571 118.700 -0.014 0.000 2.084 96 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 96 N C 1.587 177.089 175.510 -0.012 0.000 1.030 96 N CA 1.045 54.087 53.050 -0.014 0.000 0.849 96 N CB -0.226 38.247 38.487 -0.022 0.000 1.012 96 N HN 0.058 nan 8.380 nan 0.000 0.423 97 K N 0.176 120.548 120.400 -0.047 0.000 2.032 97 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 97 K C 1.888 178.520 176.600 0.052 0.000 1.048 97 K CA 0.917 57.161 56.287 -0.072 0.000 0.927 97 K CB -0.228 32.101 32.500 -0.284 0.000 0.712 97 K HN 0.023 nan 8.250 nan 0.000 0.441 98 L N 0.555 121.821 121.223 0.071 0.000 2.109 98 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 98 L C 2.084 179.010 176.870 0.092 0.000 1.086 98 L CA 1.875 56.807 54.840 0.155 0.000 0.760 98 L CB -0.650 41.483 42.059 0.123 0.000 0.910 98 L HN 0.193 nan 8.230 nan 0.000 0.437 99 A N -0.633 122.217 122.820 0.051 0.000 1.908 99 A HA -0.274 4.045 4.320 -0.000 0.000 0.218 99 A C 2.438 180.047 177.584 0.042 0.000 1.181 99 A CA 2.028 54.084 52.037 0.033 0.000 0.627 99 A CB -0.594 18.411 19.000 0.007 0.000 0.818 99 A HN 0.461 nan 8.150 nan 0.000 0.445 100 K N -0.680 119.749 120.400 0.049 0.000 2.032 100 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 100 K C 2.003 178.646 176.600 0.071 0.000 1.048 100 K CA 1.595 57.914 56.287 0.053 0.000 0.927 100 K CB -0.321 32.212 32.500 0.055 0.000 0.712 100 K HN 0.513 nan 8.250 nan 0.000 0.441 101 L N 0.613 121.898 121.223 0.102 0.000 2.046 101 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 101 L C 2.044 178.948 176.870 0.057 0.000 1.077 101 L CA 1.116 56.007 54.840 0.085 0.000 0.747 101 L CB -0.117 41.999 42.059 0.096 0.000 0.896 101 L HN 0.043 nan 8.230 nan 0.000 0.432 102 V N 0.337 120.292 119.914 0.068 0.000 2.343 102 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 102 V C 2.377 178.533 176.094 0.103 0.000 1.051 102 V CA 2.074 64.446 62.300 0.120 0.000 1.036 102 V CB -0.386 31.517 31.823 0.132 0.000 0.654 102 V HN 0.388 nan 8.190 nan 0.000 0.451 103 I N -0.013 120.593 120.570 0.061 0.000 2.208 103 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 103 I C 2.619 178.758 176.117 0.038 0.000 1.097 103 I CA 2.021 63.344 61.300 0.037 0.000 1.363 103 I CB -0.295 37.718 38.000 0.022 0.000 1.051 103 I HN 0.415 nan 8.210 nan 0.000 0.413 104 E N 0.788 121.015 120.200 0.045 0.000 2.072 104 E HA -0.271 4.079 4.350 -0.000 0.000 0.191 104 E C 2.281 178.899 176.600 0.031 0.000 0.985 104 E CA 1.033 57.459 56.400 0.043 0.000 0.801 104 E CB 0.095 29.828 29.700 0.055 0.000 0.750 104 E HN 0.155 nan 8.360 nan 0.000 0.452 105 R N 0.050 120.569 120.500 0.031 0.000 2.119 105 R HA 0.046 4.386 4.340 -0.000 0.000 0.222 105 R C -0.064 176.228 176.300 -0.014 0.000 1.088 105 R CA 0.599 56.688 56.100 -0.019 0.000 0.984 105 R CB 0.309 30.649 30.300 0.066 0.000 0.884 105 R HN -0.029 nan 8.270 nan 0.000 0.447 106 V N 2.243 122.174 119.914 0.028 0.000 2.328 106 V HA 0.261 4.381 4.120 -0.000 0.000 0.278 106 V C -1.798 174.288 176.094 -0.014 0.000 1.021 106 V CA -1.709 60.580 62.300 -0.018 0.000 0.838 106 V CB 1.597 33.408 31.823 -0.020 0.000 0.999 106 V HN 0.109 nan 8.190 nan 0.000 0.447 107 P HA -0.203 nan 4.420 nan 0.000 0.215 107 P C 1.899 179.181 177.300 -0.030 0.000 1.163 107 P CA 2.048 65.139 63.100 -0.015 0.000 0.894 107 P CB 0.129 31.823 31.700 -0.010 0.000 0.791 108 S N -1.134 114.536 115.700 -0.050 0.000 2.447 108 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 108 S C 0.992 175.559 174.600 -0.053 0.000 1.006 108 S CA 0.491 58.648 58.200 -0.071 0.000 0.957 108 S CB -1.316 61.815 63.200 -0.115 0.000 0.773 108 S HN 0.044 nan 8.310 nan 0.000 0.507 109 I N 2.244 122.794 120.570 -0.033 0.000 2.436 109 I HA 0.177 4.347 4.170 -0.000 0.000 0.289 109 I C 1.030 177.134 176.117 -0.022 0.000 1.083 109 I CA 0.016 61.301 61.300 -0.025 0.000 1.372 109 I CB 0.787 38.785 38.000 -0.005 0.000 1.408 109 I HN 0.295 nan 8.210 nan 0.000 0.516 110 E N 5.399 125.580 120.200 -0.033 0.000 2.330 110 E HA 0.263 4.613 4.350 -0.000 0.000 0.200 110 E C -0.066 176.515 176.600 -0.031 0.000 0.922 110 E CA 0.353 56.736 56.400 -0.028 0.000 0.935 110 E CB 0.968 30.649 29.700 -0.032 0.000 0.917 110 E HN 0.383 nan 8.360 nan 0.000 0.491 111 I N 1.300 121.842 120.570 -0.047 0.000 2.647 111 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 111 I C -0.723 175.340 176.117 -0.090 0.000 1.078 111 I CA -0.888 60.375 61.300 -0.061 0.000 1.048 111 I CB 2.047 40.008 38.000 -0.064 0.000 1.239 111 I HN -0.185 nan 8.210 nan 0.000 0.421 112 V N 6.261 126.112 119.914 -0.105 0.000 3.040 112 V HA 0.774 4.894 4.120 -0.000 0.000 0.312 112 V C -0.773 175.184 176.094 -0.227 0.000 1.115 112 V CA -0.432 61.777 62.300 -0.152 0.000 0.998 112 V CB 2.935 34.715 31.823 -0.071 0.000 1.042 112 V HN 0.927 nan 8.190 nan 0.000 0.433 116 N N 0.694 119.431 118.700 0.063 0.000 2.220 116 N HA 0.504 5.244 4.740 -0.000 0.000 0.195 116 N C 0.058 175.602 175.510 0.058 0.000 1.123 116 N CA 0.643 53.726 53.050 0.056 0.000 0.874 116 N CB 0.690 39.207 38.487 0.049 0.000 0.995 116 N HN 1.111 nan 8.380 nan 0.000 0.498 117 S N -2.751 112.983 115.700 0.057 0.000 2.611 117 S HA 0.479 4.949 4.470 -0.000 0.000 0.268 117 S C 0.859 175.486 174.600 0.045 0.000 1.156 117 S CA -0.567 57.665 58.200 0.054 0.000 0.817 117 S CB 0.834 64.063 63.200 0.048 0.000 1.122 117 S HN -0.018 nan 8.310 nan 0.000 0.466 118 G N 0.807 109.633 108.800 0.044 0.000 2.422 118 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.218 118 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.218 118 G C 1.095 175.976 174.900 -0.033 0.000 1.146 118 G CA 1.594 46.710 45.100 0.028 0.000 0.769 118 G HN 0.793 nan 8.290 nan 0.000 0.547 119 T N 0.799 115.310 114.554 -0.073 0.000 2.684 119 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 119 T C 2.195 176.800 174.700 -0.159 0.000 1.036 119 T CA 1.583 63.573 62.100 -0.184 0.000 1.148 119 T CB -0.186 68.489 68.868 -0.321 0.000 0.863 119 T HN 0.462 nan 8.240 nan 0.000 0.436 120 E N 0.718 120.862 120.200 -0.092 0.000 2.110 120 E HA -0.055 4.294 4.350 -0.000 0.000 0.193 120 E C 2.567 179.119 176.600 -0.080 0.000 0.988 120 E CA 0.889 57.248 56.400 -0.069 0.000 0.804 120 E CB -0.194 29.503 29.700 -0.006 0.000 0.745 120 E HN 0.472 nan 8.360 nan 0.000 0.458 121 A N 1.506 124.311 122.820 -0.024 0.000 1.877 121 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 121 A C 1.911 179.417 177.584 -0.130 0.000 1.186 121 A CA 1.688 53.728 52.037 0.004 0.000 0.620 121 A CB -1.102 17.956 19.000 0.095 0.000 0.822 121 A HN 0.410 nan 8.150 nan 0.000 0.443 125 A N 1.907 124.403 122.820 -0.540 0.000 1.930 125 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 125 A C 1.878 179.364 177.584 -0.163 0.000 1.175 125 A CA 1.293 53.157 52.037 -0.288 0.000 0.627 125 A CB -0.791 18.115 19.000 -0.157 0.000 0.815 125 A HN 0.441 nan 8.150 nan 0.000 0.443 126 L N -1.204 119.923 121.223 -0.161 0.000 2.046 126 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 126 L C 2.824 179.644 176.870 -0.083 0.000 1.077 126 L CA 1.768 56.542 54.840 -0.110 0.000 0.747 126 L CB -0.520 41.471 42.059 -0.113 0.000 0.896 126 L HN 0.468 nan 8.230 nan 0.000 0.432 127 R N 0.250 120.689 120.500 -0.102 0.000 2.081 127 R HA -0.204 4.135 4.340 -0.000 0.000 0.235 127 R C 2.344 178.628 176.300 -0.026 0.000 1.131 127 R CA 1.346 57.409 56.100 -0.061 0.000 0.960 127 R CB -0.216 30.043 30.300 -0.068 0.000 0.856 127 R HN 0.169 nan 8.270 nan 0.000 0.436 128 L N 0.806 122.003 121.223 -0.044 0.000 2.012 128 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 128 L C 2.258 179.164 176.870 0.061 0.000 1.073 128 L CA 2.237 57.088 54.840 0.019 0.000 0.748 128 L CB -0.874 41.197 42.059 0.019 0.000 0.891 128 L HN 0.242 nan 8.230 nan 0.000 0.431 129 A N -0.488 122.349 122.820 0.028 0.000 1.902 129 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 129 A C 2.432 180.066 177.584 0.083 0.000 1.181 129 A CA 1.893 53.968 52.037 0.064 0.000 0.623 129 A CB -0.550 18.462 19.000 0.020 0.000 0.818 129 A HN 0.514 nan 8.150 nan 0.000 0.443 130 R N -1.051 119.470 120.500 0.035 0.000 2.081 130 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 130 R C 2.410 178.732 176.300 0.037 0.000 1.131 130 R CA 1.230 57.344 56.100 0.022 0.000 0.960 130 R CB -0.606 29.691 30.300 -0.006 0.000 0.856 130 R HN 0.534 nan 8.270 nan 0.000 0.436 131 G N -0.317 108.516 108.800 0.054 0.000 2.403 131 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 131 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 131 G C 1.210 176.156 174.900 0.077 0.000 1.154 131 G CA 0.334 45.469 45.100 0.058 0.000 0.784 131 G HN 0.301 nan 8.290 nan 0.000 0.538 132 Y N 2.346 122.649 120.300 0.005 0.000 2.181 132 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 132 Y C 3.114 179.018 175.900 0.006 0.000 1.146 132 Y CA 2.309 60.414 58.100 0.008 0.000 1.164 132 Y CB -0.258 38.208 38.460 0.010 0.000 0.982 132 Y HN 0.276 nan 8.280 nan 0.000 0.515 133 T N -3.754 110.815 114.554 0.025 0.000 3.054 133 T HA 0.220 4.570 4.350 -0.000 0.000 0.259 133 T C 1.629 176.296 174.700 -0.054 0.000 1.092 133 T CA 0.553 62.631 62.100 -0.036 0.000 1.121 133 T CB -0.515 68.387 68.868 0.057 0.000 0.912 133 T HN 0.644 nan 8.240 nan 0.000 0.489 134 G N 1.765 110.544 108.800 -0.034 0.000 2.198 134 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 134 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 134 G C -0.041 174.848 174.900 -0.019 0.000 1.042 134 G CA 0.042 45.124 45.100 -0.030 0.000 0.791 134 G HN 0.728 nan 8.290 nan 0.000 0.502 135 R N -1.506 118.989 120.500 -0.009 0.000 2.854 135 R HA 0.567 4.907 4.340 -0.000 0.000 0.271 135 R C 0.852 177.138 176.300 -0.022 0.000 0.996 135 R CA -0.512 55.580 56.100 -0.013 0.000 0.961 135 R CB 0.948 31.245 30.300 -0.005 0.000 1.182 135 R HN 0.164 nan 8.270 nan 0.000 0.479 136 N N 0.022 118.700 118.700 -0.037 0.000 2.414 136 N HA 0.027 4.767 4.740 -0.000 0.000 0.177 136 N C -0.561 174.907 175.510 -0.070 0.000 1.062 136 N CA 0.306 53.327 53.050 -0.048 0.000 0.890 136 N CB 0.519 38.976 38.487 -0.050 0.000 1.070 136 N HN 0.173 nan 8.380 nan 0.000 0.454 137 K N 1.170 121.516 120.400 -0.089 0.000 2.118 137 K HA 0.428 4.748 4.320 -0.000 0.000 0.264 137 K C -0.582 175.946 176.600 -0.119 0.000 1.000 137 K CA -0.528 55.682 56.287 -0.129 0.000 0.929 137 K CB 1.538 33.927 32.500 -0.185 0.000 1.021 137 K HN 0.047 nan 8.250 nan 0.000 0.463 138 I N -0.951 119.539 120.570 -0.134 0.000 2.647 138 I HA 0.481 4.650 4.170 -0.000 0.000 0.295 138 I C -1.296 174.730 176.117 -0.152 0.000 1.078 138 I CA -0.968 60.261 61.300 -0.119 0.000 1.048 138 I CB 1.562 39.501 38.000 -0.102 0.000 1.239 138 I HN 0.495 nan 8.210 nan 0.000 0.421 139 L N 6.245 127.380 121.223 -0.147 0.000 2.313 139 L HA 0.684 5.023 4.340 -0.000 0.000 0.283 139 L C -0.573 176.149 176.870 -0.246 0.000 1.013 139 L CA -0.244 54.476 54.840 -0.200 0.000 0.816 139 L CB 0.902 42.856 42.059 -0.176 0.000 1.236 139 L HN 0.954 nan 8.230 nan 0.000 0.419 140 K N 2.732 122.951 120.400 -0.303 0.000 2.409 140 K HA 0.602 4.922 4.320 -0.000 0.000 0.252 140 K C -1.512 174.812 176.600 -0.460 0.000 1.036 140 K CA -0.831 55.303 56.287 -0.256 0.000 0.871 140 K CB 1.620 34.116 32.500 -0.005 0.000 1.374 140 K HN 0.246 nan 8.250 nan 0.000 0.459 141 F N 0.845 120.934 119.950 0.232 0.000 2.458 141 F HA 0.435 4.962 4.527 -0.000 0.000 0.330 141 F C 0.429 176.297 175.800 0.113 0.000 1.082 141 F CA -1.094 57.040 58.000 0.223 0.000 0.995 141 F CB 1.112 40.352 39.000 0.400 0.000 1.170 141 F HN 0.286 nan 8.300 nan 0.000 0.478 142 I N 2.104 122.814 120.570 0.235 0.000 2.618 142 I HA 0.228 4.398 4.170 -0.000 0.000 0.284 142 I C 1.147 177.224 176.117 -0.067 0.000 1.146 142 I CA 0.928 62.267 61.300 0.064 0.000 1.425 142 I CB 0.066 38.130 38.000 0.106 0.000 1.383 142 I HN 0.920 nan 8.210 nan 0.000 0.562 143 G N 3.934 112.503 108.800 -0.385 0.000 2.176 143 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 143 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 143 G C 0.111 174.785 174.900 -0.375 0.000 0.979 143 G CA -0.215 44.428 45.100 -0.762 0.000 0.641 143 G HN 0.620 nan 8.290 nan 0.000 0.530 144 C N 0.220 119.401 119.300 -0.198 0.000 2.350 144 C HA 0.688 5.148 4.460 -0.000 0.000 0.348 144 C C 0.097 174.921 174.990 -0.278 0.000 1.260 144 C CA -0.947 57.947 59.018 -0.208 0.000 1.966 144 C CB 0.396 28.089 27.740 -0.079 0.000 2.380 144 C HN 0.384 nan 8.230 nan 0.000 0.535 145 Y N 2.515 122.534 120.300 -0.468 0.000 2.352 145 Y HA 0.422 4.972 4.550 -0.000 0.000 0.339 145 Y C 0.870 176.470 175.900 -0.500 0.000 0.992 145 Y CA -0.211 57.661 58.100 -0.381 0.000 1.100 145 Y CB 0.503 38.839 38.460 -0.207 0.000 1.192 145 Y HN 0.782 nan 8.280 nan 0.000 0.458 146 H N 3.865 122.577 119.070 -0.597 0.000 2.923 146 H HA 0.406 4.962 4.556 -0.001 0.000 0.268 146 H C 0.748 175.694 175.328 -0.637 0.000 1.148 146 H CA 0.371 56.148 56.048 -0.451 0.000 1.146 146 H CB 0.654 30.286 29.762 -0.217 0.000 1.607 146 H HN 0.900 nan 8.280 nan 0.000 0.566 147 G N 1.108 109.167 108.800 -1.235 0.000 2.525 147 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.685 147 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.685 147 G C -0.008 174.674 174.900 -0.362 0.000 1.290 147 G CA -0.290 44.371 45.100 -0.732 0.000 0.915 147 G HN 0.568 nan 8.290 nan 0.000 0.548 148 H N -0.900 118.126 119.070 -0.074 0.000 2.538 148 H HA 0.515 5.071 4.556 0.000 0.000 0.286 148 H C 1.355 176.675 175.328 -0.013 0.000 1.035 148 H CA 0.502 56.559 56.048 0.016 0.000 1.169 148 H CB -0.124 29.683 29.762 0.076 0.000 1.417 148 H HN 0.955 nan 8.280 nan 0.000 0.567 149 G N 0.648 109.343 108.800 -0.175 0.000 2.305 149 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.243 149 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.243 149 G C 0.136 175.015 174.900 -0.035 0.000 1.288 149 G CA -0.061 44.972 45.100 -0.110 0.000 0.901 149 G HN 0.336 nan 8.290 nan 0.000 0.516 150 D N 1.830 122.224 120.400 -0.011 0.000 2.133 150 D HA -0.156 4.484 4.640 -0.000 0.000 0.192 150 D C 2.652 178.941 176.300 -0.017 0.000 1.001 150 D CA 1.801 55.800 54.000 -0.000 0.000 0.844 150 D CB -0.092 40.707 40.800 -0.001 0.000 0.944 150 D HN 0.372 nan 8.370 nan 0.000 0.447 151 S N -0.182 115.496 115.700 -0.036 0.000 2.419 151 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 151 S C 1.969 176.544 174.600 -0.042 0.000 1.019 151 S CA 0.508 58.680 58.200 -0.048 0.000 0.982 151 S CB -0.027 63.136 63.200 -0.063 0.000 0.789 151 S HN 0.268 nan 8.310 nan 0.000 0.490 152 L N 0.348 121.552 121.223 -0.032 0.000 2.554 152 L HA 0.244 4.584 4.340 -0.000 0.000 0.225 152 L C 1.561 178.441 176.870 0.017 0.000 1.104 152 L CA 0.191 55.029 54.840 -0.004 0.000 0.866 152 L CB -0.165 41.882 42.059 -0.019 0.000 1.047 152 L HN 0.239 nan 8.230 nan 0.000 0.468 153 L N 0.115 121.349 121.223 0.018 0.000 2.376 153 L HA -0.025 4.315 4.340 -0.000 0.000 0.219 153 L C 0.711 177.591 176.870 0.016 0.000 1.133 153 L CA 0.036 54.900 54.840 0.039 0.000 0.816 153 L CB -0.061 42.027 42.059 0.049 0.000 0.933 153 L HN 0.157 nan 8.230 nan 0.000 0.449 154 I N 2.159 122.728 120.570 -0.002 0.000 2.691 154 I HA -0.089 4.081 4.170 -0.000 0.000 0.288 154 I C 0.661 176.766 176.117 -0.019 0.000 1.143 154 I CA 0.670 61.960 61.300 -0.017 0.000 1.364 154 I CB -1.163 36.817 38.000 -0.033 0.000 1.435 154 I HN 0.322 nan 8.210 nan 0.000 0.551 155 K N 2.384 122.769 120.400 -0.025 0.000 3.161 155 K HA -0.156 4.163 4.320 -0.000 0.000 0.270 155 K C 0.228 176.776 176.600 -0.087 0.000 1.115 155 K CA 0.684 56.943 56.287 -0.047 0.000 0.789 155 K CB -1.277 31.204 32.500 -0.032 0.000 1.256 155 K HN 0.763 nan 8.250 nan 0.000 0.492 166 P HA 0.317 nan 4.420 nan 0.000 0.269 166 P C 0.310 177.604 177.300 -0.011 0.000 1.263 166 P CA 0.456 63.547 63.100 -0.015 0.000 0.813 166 P CB 0.863 32.555 31.700 -0.013 0.000 0.868 167 D N 2.015 122.409 120.400 -0.010 0.000 2.097 167 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 167 D C 0.459 176.756 176.300 -0.005 0.000 0.984 167 D CA 1.202 55.197 54.000 -0.008 0.000 0.826 167 D CB 0.250 41.043 40.800 -0.011 0.000 0.973 167 D HN 0.319 nan 8.370 nan 0.000 0.460 168 S N -0.734 114.966 115.700 -0.001 0.000 2.509 168 S HA 0.605 5.075 4.470 -0.000 0.000 0.297 168 S C -2.621 171.979 174.600 0.000 0.000 1.118 168 S CA -1.526 56.674 58.200 0.000 0.000 1.074 168 S CB 1.437 64.642 63.200 0.008 0.000 1.038 168 S HN -0.154 nan 8.310 nan 0.000 0.498 169 P HA 0.395 nan 4.420 nan 0.000 0.273 169 P C 0.880 178.181 177.300 0.001 0.000 1.250 169 P CA 0.601 63.700 63.100 -0.002 0.000 0.793 169 P CB 0.164 31.863 31.700 -0.002 0.000 1.011 170 G N -1.315 107.485 108.800 0.000 0.000 2.176 170 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.253 170 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.253 170 G C -0.205 174.698 174.900 0.004 0.000 0.979 170 G CA -0.070 45.032 45.100 0.003 0.000 0.641 170 G HN 0.531 nan 8.290 nan 0.000 0.530 171 V N 2.491 122.406 119.914 0.001 0.000 2.334 171 V HA 0.470 4.590 4.120 -0.000 0.000 0.281 171 V C -1.494 174.595 176.094 -0.008 0.000 1.016 171 V CA -1.484 60.815 62.300 -0.001 0.000 0.832 171 V CB 1.537 33.360 31.823 -0.000 0.000 0.999 171 V HN 0.150 nan 8.190 nan 0.000 0.439 172 P HA 0.175 nan 4.420 nan 0.000 0.272 172 P C 0.777 178.065 177.300 -0.020 0.000 1.240 172 P CA -0.318 62.774 63.100 -0.013 0.000 0.791 172 P CB 1.028 32.720 31.700 -0.013 0.000 0.978 173 E N 0.979 121.166 120.200 -0.021 0.000 2.153 173 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 173 E C 2.083 178.663 176.600 -0.033 0.000 0.988 173 E CA 1.960 58.344 56.400 -0.027 0.000 0.811 173 E CB -1.133 28.553 29.700 -0.023 0.000 0.746 173 E HN 0.622 nan 8.360 nan 0.000 0.466 174 G N -0.430 108.353 108.800 -0.029 0.000 2.462 174 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.220 174 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.220 174 G C 1.581 176.459 174.900 -0.038 0.000 1.121 174 G CA 1.053 46.134 45.100 -0.031 0.000 0.758 174 G HN 0.264 nan 8.290 nan 0.000 0.559 175 V N 0.920 120.812 119.914 -0.036 0.000 2.374 175 V HA 0.092 4.212 4.120 -0.000 0.000 0.241 175 V C 3.220 179.282 176.094 -0.053 0.000 1.034 175 V CA 1.511 63.786 62.300 -0.041 0.000 1.037 175 V CB -0.640 31.165 31.823 -0.031 0.000 0.682 175 V HN 0.409 nan 8.190 nan 0.000 0.463 176 A N 1.546 124.337 122.820 -0.049 0.000 1.917 176 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 176 A C 2.207 179.742 177.584 -0.082 0.000 1.182 176 A CA 2.508 54.511 52.037 -0.057 0.000 0.633 176 A CB -0.626 18.347 19.000 -0.045 0.000 0.819 176 A HN 0.742 nan 8.150 nan 0.000 0.448 177 K N -0.554 119.796 120.400 -0.083 0.000 2.280 177 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 177 K C 0.806 177.318 176.600 -0.146 0.000 1.047 177 K CA 1.761 57.982 56.287 -0.109 0.000 0.942 177 K CB -0.477 31.971 32.500 -0.086 0.000 0.739 177 K HN 0.578 nan 8.250 nan 0.000 0.457 178 N N 0.315 118.941 118.700 -0.124 0.000 2.235 178 N HA 0.047 4.787 4.740 -0.000 0.000 0.209 178 N C -1.005 174.416 175.510 -0.148 0.000 1.122 178 N CA -0.147 52.821 53.050 -0.137 0.000 0.845 178 N CB 0.904 39.330 38.487 -0.101 0.000 1.004 178 N HN 0.059 nan 8.380 nan 0.000 0.499 179 T N 0.978 115.442 114.554 -0.150 0.000 2.812 179 T HA 0.465 4.815 4.350 -0.000 0.000 0.282 179 T C -0.264 174.332 174.700 -0.173 0.000 0.990 179 T CA -0.395 61.618 62.100 -0.143 0.000 0.960 179 T CB 1.737 70.544 68.868 -0.101 0.000 0.948 179 T HN -0.041 nan 8.240 nan 0.000 0.438 180 I N 3.287 123.743 120.570 -0.191 0.000 2.412 180 I HA 0.510 4.680 4.170 -0.000 0.000 0.296 180 I C 0.417 176.443 176.117 -0.153 0.000 0.987 180 I CA -0.761 60.425 61.300 -0.189 0.000 1.180 180 I CB 1.927 39.793 38.000 -0.224 0.000 1.340 180 I HN 0.639 nan 8.210 nan 0.000 0.455 181 T N 3.500 117.991 114.554 -0.105 0.000 2.848 181 T HA 0.767 5.117 4.350 -0.000 0.000 0.285 181 T C -0.513 174.168 174.700 -0.032 0.000 0.995 181 T CA -0.719 61.328 62.100 -0.088 0.000 0.970 181 T CB 1.616 70.459 68.868 -0.043 0.000 0.976 181 T HN 0.489 nan 8.240 nan 0.000 0.441 182 V N -0.124 119.772 119.914 -0.031 0.000 3.102 182 V HA 1.000 5.120 4.120 -0.000 0.000 0.312 182 V C 0.242 176.494 176.094 0.265 0.000 1.135 182 V CA -1.457 60.910 62.300 0.112 0.000 1.022 182 V CB 1.197 33.115 31.823 0.159 0.000 1.056 182 V HN 1.378 nan 8.190 nan 0.000 0.436 183 A N 1.531 124.507 122.820 0.260 0.000 2.498 183 A HA 0.456 4.776 4.320 -0.000 0.000 0.239 183 A C -0.375 177.433 177.584 0.373 0.000 1.068 183 A CA -0.009 52.187 52.037 0.265 0.000 0.766 183 A CB -0.317 18.767 19.000 0.139 0.000 1.003 183 A HN 1.309 nan 8.150 nan 0.000 0.497 184 Y N 2.331 122.721 120.300 0.150 0.000 2.597 184 Y HA 0.040 4.590 4.550 0.000 0.000 0.336 184 Y C 1.119 176.723 175.900 -0.494 0.000 1.216 184 Y CA 1.492 59.484 58.100 -0.179 0.000 1.463 184 Y CB 0.282 38.654 38.460 -0.146 0.000 1.303 184 Y HN 0.905 nan 8.280 nan 0.000 0.576 185 N N 1.829 119.480 118.700 -1.749 0.000 2.909 185 N HA -0.253 4.487 4.740 -0.000 0.000 0.242 185 N C -1.158 173.905 175.510 -0.745 0.000 0.975 185 N CA 1.333 53.359 53.050 -1.706 0.000 0.921 185 N CB -1.233 36.742 38.487 -0.853 0.000 1.112 185 N HN 0.676 nan 8.380 nan 0.000 0.581 186 D N 1.093 121.300 120.400 -0.322 0.000 2.518 186 D HA 0.216 4.856 4.640 -0.000 0.000 0.230 186 D C 1.225 177.651 176.300 0.210 0.000 1.138 186 D CA -0.458 53.547 54.000 0.008 0.000 0.964 186 D CB 0.074 40.922 40.800 0.081 0.000 1.011 186 D HN 0.127 nan 8.370 nan 0.000 0.517 187 L N 2.893 124.244 121.223 0.213 0.000 2.083 187 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 187 L C 1.797 178.784 176.870 0.195 0.000 1.083 187 L CA 1.701 56.701 54.840 0.268 0.000 0.752 187 L CB -0.087 42.106 42.059 0.224 0.000 0.899 187 L HN 0.208 nan 8.230 nan 0.000 0.433 188 E N -0.526 119.757 120.200 0.139 0.000 2.110 188 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 188 E C 2.296 179.004 176.600 0.179 0.000 0.988 188 E CA 1.363 57.840 56.400 0.128 0.000 0.804 188 E CB -0.409 29.337 29.700 0.076 0.000 0.745 188 E HN 0.485 nan 8.360 nan 0.000 0.458 189 S N 0.305 116.119 115.700 0.190 0.000 2.406 189 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 189 S C 2.179 176.956 174.600 0.295 0.000 1.020 189 S CA 0.616 58.956 58.200 0.234 0.000 0.965 189 S CB -0.001 63.315 63.200 0.194 0.000 0.798 189 S HN 0.051 nan 8.310 nan 0.000 0.488 190 V N 1.990 122.092 119.914 0.314 0.000 2.307 190 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 190 V C 2.248 178.571 176.094 0.382 0.000 1.045 190 V CA 1.585 64.101 62.300 0.361 0.000 1.024 190 V CB -0.514 31.546 31.823 0.394 0.000 0.651 190 V HN 0.417 nan 8.190 nan 0.000 0.449 191 K N -0.875 119.690 120.400 0.276 0.000 2.063 191 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 191 K C 2.214 178.960 176.600 0.242 0.000 1.048 191 K CA 2.119 58.539 56.287 0.221 0.000 0.928 191 K CB -0.402 32.186 32.500 0.146 0.000 0.713 191 K HN 0.539 nan 8.250 nan 0.000 0.442 192 Y N 1.314 121.691 120.300 0.129 0.000 2.200 192 Y HA -0.203 4.346 4.550 -0.001 0.000 0.290 192 Y C 2.192 178.136 175.900 0.073 0.000 1.137 192 Y CA 1.209 59.356 58.100 0.079 0.000 1.163 192 Y CB -0.362 38.135 38.460 0.061 0.000 0.988 192 Y HN 0.047 nan 8.280 nan 0.000 0.518 193 A N -0.433 122.461 122.820 0.123 0.000 1.902 193 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 193 A C 2.062 179.611 177.584 -0.058 0.000 1.181 193 A CA 1.744 53.824 52.037 0.071 0.000 0.623 193 A CB -1.417 17.659 19.000 0.126 0.000 0.818 193 A HN 0.516 nan 8.150 nan 0.000 0.443 194 F N 0.041 119.988 119.950 -0.006 0.000 2.234 194 F HA -0.067 4.462 4.527 0.003 0.000 0.299 194 F C 2.410 178.144 175.800 -0.110 0.000 1.087 194 F CA 1.609 59.594 58.000 -0.024 0.000 1.340 194 F CB -0.153 38.849 39.000 0.003 0.000 1.031 194 F HN 0.308 nan 8.300 nan 0.000 0.500 195 E N -0.433 119.748 120.200 -0.032 0.000 2.072 195 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 195 E C 2.165 178.567 176.600 -0.329 0.000 0.985 195 E CA 1.045 57.356 56.400 -0.150 0.000 0.801 195 E CB -0.044 29.555 29.700 -0.169 0.000 0.750 195 E HN 0.370 nan 8.360 nan 0.000 0.452 196 Q N -0.899 118.536 119.800 -0.607 0.000 2.163 196 Q HA -0.012 4.328 4.340 -0.000 0.000 0.198 196 Q C 1.223 176.649 176.000 -0.957 0.000 0.954 196 Q CA 1.033 56.267 55.803 -0.950 0.000 0.851 196 Q CB 0.285 28.104 28.738 -1.532 0.000 0.928 196 Q HN 0.326 nan 8.270 nan 0.000 0.459 197 F N -1.456 118.370 119.950 -0.207 0.000 2.798 197 F HA 0.354 4.881 4.527 -0.001 0.000 0.328 197 F C 1.811 177.482 175.800 -0.215 0.000 1.098 197 F CA -0.115 57.767 58.000 -0.196 0.000 1.172 197 F CB -0.333 38.535 39.000 -0.220 0.000 1.072 197 F HN 0.002 nan 8.300 nan 0.000 0.555 198 G N 1.400 110.151 108.800 -0.082 0.000 2.663 198 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.222 198 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.222 198 G C 1.491 176.418 174.900 0.046 0.000 1.146 198 G CA 1.960 47.056 45.100 -0.005 0.000 0.764 198 G HN 0.448 nan 8.290 nan 0.000 0.608 199 D N -1.179 119.240 120.400 0.033 0.000 2.264 199 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 199 D C 1.734 178.043 176.300 0.015 0.000 0.966 199 D CA 1.243 55.261 54.000 0.031 0.000 0.864 199 D CB -0.308 40.501 40.800 0.015 0.000 0.933 199 D HN 0.373 nan 8.370 nan 0.000 0.499 200 D N -0.981 119.419 120.400 -0.001 0.000 2.395 200 D HA 0.224 4.864 4.640 -0.000 0.000 0.213 200 D C -0.048 176.218 176.300 -0.058 0.000 1.110 200 D CA -0.478 53.510 54.000 -0.019 0.000 0.835 200 D CB -0.197 40.596 40.800 -0.011 0.000 0.965 200 D HN 0.447 nan 8.370 nan 0.000 0.505 201 I N 1.089 121.605 120.570 -0.089 0.000 2.301 201 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 201 I C 1.439 177.547 176.117 -0.015 0.000 1.046 201 I CA -0.505 60.709 61.300 -0.143 0.000 1.282 201 I CB 1.724 39.459 38.000 -0.441 0.000 1.409 201 I HN -0.091 nan 8.210 nan 0.000 0.484 202 A N 6.149 128.961 122.820 -0.013 0.000 1.929 202 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 202 A C 0.871 178.494 177.584 0.065 0.000 1.176 202 A CA 1.050 53.106 52.037 0.031 0.000 0.628 202 A CB -0.248 18.757 19.000 0.010 0.000 0.816 202 A HN 0.861 nan 8.150 nan 0.000 0.444 203 C N -4.368 114.961 119.300 0.049 0.000 3.312 203 C HA 0.655 5.115 4.460 -0.000 0.000 0.332 203 C C -0.991 174.043 174.990 0.073 0.000 1.340 203 C CA -1.071 57.992 59.018 0.073 0.000 1.265 203 C CB 0.914 28.672 27.740 0.029 0.000 1.563 203 C HN 0.202 nan 8.230 nan 0.000 0.471 204 V N 2.038 122.023 119.914 0.118 0.000 2.417 204 V HA 0.554 4.674 4.120 -0.000 0.000 0.291 204 V C -0.136 176.019 176.094 0.100 0.000 1.024 204 V CA -0.259 62.113 62.300 0.119 0.000 0.861 204 V CB 1.500 33.458 31.823 0.225 0.000 0.985 204 V HN 0.889 nan 8.190 nan 0.000 0.436 205 I N 5.575 126.167 120.570 0.037 0.000 2.377 205 I HA 0.770 4.940 4.170 -0.000 0.000 0.293 205 I C -1.037 175.177 176.117 0.163 0.000 0.987 205 I CA -0.371 60.920 61.300 -0.015 0.000 1.185 205 I CB 1.588 39.414 38.000 -0.290 0.000 1.341 205 I HN 0.486 nan 8.210 nan 0.000 0.455 206 V N 6.881 126.950 119.914 0.258 0.000 3.012 206 V HA 0.411 4.531 4.120 -0.000 0.000 0.307 206 V C -0.955 175.284 176.094 0.241 0.000 1.166 206 V CA -0.470 62.070 62.300 0.399 0.000 0.974 206 V CB 2.480 34.501 31.823 0.330 0.000 1.040 206 V HN 0.803 nan 8.190 nan 0.000 0.428 207 E N 6.863 127.240 120.200 0.295 0.000 2.194 207 E HA 0.285 4.635 4.350 -0.000 0.000 0.284 207 E C -1.824 174.774 176.600 -0.003 0.000 1.035 207 E CA -1.618 54.851 56.400 0.114 0.000 0.836 207 E CB 1.629 31.373 29.700 0.072 0.000 1.070 207 E HN 0.529 nan 8.360 nan 0.000 0.401 208 P HA -0.141 nan 4.420 nan 0.000 0.217 208 P C -0.132 177.188 177.300 0.034 0.000 1.148 208 P CA 0.949 63.873 63.100 -0.293 0.000 0.828 208 P CB 0.296 31.812 31.700 -0.307 0.000 0.783 209 V N -0.851 119.114 119.914 0.085 0.000 2.569 209 V HA 0.559 4.679 4.120 -0.000 0.000 0.301 209 V C -0.076 176.015 176.094 -0.005 0.000 1.044 209 V CA -1.528 60.839 62.300 0.112 0.000 0.874 209 V CB 1.575 33.466 31.823 0.114 0.000 1.002 209 V HN -0.024 nan 8.190 nan 0.000 0.424 210 A N 3.131 125.852 122.820 -0.166 0.000 2.450 210 A HA 0.615 4.935 4.320 -0.000 0.000 0.255 210 A C 1.177 178.689 177.584 -0.120 0.000 1.096 210 A CA 0.573 52.413 52.037 -0.329 0.000 0.778 210 A CB 0.484 19.014 19.000 -0.782 0.000 1.031 210 A HN 1.257 nan 8.150 nan 0.000 0.494 211 G N 2.216 110.981 108.800 -0.059 0.000 3.104 211 G HA2 0.195 4.154 3.960 -0.000 0.000 0.237 211 G HA3 0.195 4.154 3.960 -0.000 0.000 0.237 211 G C 0.316 175.247 174.900 0.051 0.000 1.035 211 G CA -0.150 44.954 45.100 0.006 0.000 0.844 211 G HN 0.678 nan 8.290 nan 0.000 0.531 215 V N 0.586 120.560 119.914 0.100 0.000 2.427 215 V HA 0.449 4.569 4.120 -0.000 0.000 0.268 215 V C -0.108 176.122 176.094 0.227 0.000 1.046 215 V CA -0.191 62.161 62.300 0.087 0.000 0.970 215 V CB 0.855 32.658 31.823 -0.033 0.000 1.001 215 V HN 0.573 nan 8.190 nan 0.000 0.476 216 V N 8.315 128.294 119.914 0.108 0.000 2.357 216 V HA 0.339 4.458 4.120 -0.000 0.000 0.281 216 V C -2.407 173.749 176.094 0.104 0.000 1.015 216 V CA -1.752 60.598 62.300 0.084 0.000 0.827 216 V CB 1.683 33.504 31.823 -0.004 0.000 1.018 216 V HN 0.694 nan 8.190 nan 0.000 0.432 217 P HA 0.275 nan 4.420 nan 0.000 0.274 217 P C -2.586 174.813 177.300 0.166 0.000 1.237 217 P CA -1.467 61.739 63.100 0.177 0.000 0.793 217 P CB 0.049 31.858 31.700 0.182 0.000 0.977 218 P HA 0.052 nan 4.420 nan 0.000 0.271 218 P C -0.467 176.781 177.300 -0.087 0.000 1.218 218 P CA 0.007 63.075 63.100 -0.054 0.000 0.780 218 P CB 0.529 32.140 31.700 -0.148 0.000 0.901 219 Q N 2.235 121.943 119.800 -0.154 0.000 2.394 219 Q HA 0.242 4.582 4.340 -0.000 0.000 0.248 219 Q C -1.974 174.006 176.000 -0.032 0.000 0.992 219 Q CA -1.564 54.184 55.803 -0.092 0.000 0.888 219 Q CB -0.624 28.025 28.738 -0.148 0.000 1.257 219 Q HN 0.356 nan 8.270 nan 0.000 0.462 220 P HA -0.050 nan 4.420 nan 0.000 0.261 220 P C 0.547 177.855 177.300 0.013 0.000 1.173 220 P CA 1.231 64.335 63.100 0.007 0.000 0.760 220 P CB 0.216 31.924 31.700 0.014 0.000 0.783 221 G N 2.382 111.189 108.800 0.012 0.000 2.205 221 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.261 221 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.261 221 G C 0.754 175.671 174.900 0.028 0.000 0.980 221 G CA 0.275 45.383 45.100 0.013 0.000 0.632 221 G HN 0.501 nan 8.290 nan 0.000 0.533 222 F N 1.223 121.085 119.950 -0.147 0.000 2.060 222 F HA 0.180 4.707 4.527 0.001 0.000 0.295 222 F C 2.555 178.254 175.800 -0.169 0.000 1.120 222 F CA 2.176 60.058 58.000 -0.197 0.000 1.205 222 F CB -0.556 38.249 39.000 -0.324 0.000 0.986 222 F HN 0.168 nan 8.300 nan 0.000 0.470 223 L N -0.097 120.921 121.223 -0.342 0.000 2.083 223 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 223 L C 2.306 179.091 176.870 -0.142 0.000 1.083 223 L CA 1.556 56.206 54.840 -0.317 0.000 0.752 223 L CB -0.865 41.105 42.059 -0.148 0.000 0.899 223 L HN 0.129 nan 8.230 nan 0.000 0.433 224 E N 0.525 120.674 120.200 -0.084 0.000 2.077 224 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 224 E C 2.247 178.799 176.600 -0.079 0.000 0.989 224 E CA 1.295 57.666 56.400 -0.049 0.000 0.800 224 E CB -0.587 29.100 29.700 -0.023 0.000 0.746 224 E HN 0.457 nan 8.360 nan 0.000 0.452 225 G N 0.654 109.396 108.800 -0.097 0.000 2.422 225 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 225 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 225 G C 1.508 176.326 174.900 -0.136 0.000 1.146 225 G CA 0.698 45.742 45.100 -0.093 0.000 0.769 225 G HN 0.145 nan 8.290 nan 0.000 0.547 226 L N -0.230 120.865 121.223 -0.213 0.000 2.093 226 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 226 L C 2.893 179.689 176.870 -0.124 0.000 1.085 226 L CA 1.220 55.954 54.840 -0.177 0.000 0.755 226 L CB -0.332 41.587 42.059 -0.234 0.000 0.904 226 L HN 0.177 nan 8.230 nan 0.000 0.435 227 R N 0.839 121.278 120.500 -0.102 0.000 2.081 227 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 227 R C 2.002 178.237 176.300 -0.108 0.000 1.131 227 R CA 1.600 57.644 56.100 -0.094 0.000 0.960 227 R CB -0.236 30.018 30.300 -0.078 0.000 0.856 227 R HN 0.372 nan 8.270 nan 0.000 0.436 228 E N -0.241 119.894 120.200 -0.108 0.000 2.047 228 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 228 E C 1.964 178.466 176.600 -0.163 0.000 0.987 228 E CA 1.714 58.048 56.400 -0.109 0.000 0.799 228 E CB -0.199 29.450 29.700 -0.083 0.000 0.752 228 E HN 0.347 nan 8.360 nan 0.000 0.449 229 V N 0.444 120.221 119.914 -0.228 0.000 2.343 229 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 229 V C 2.519 178.260 176.094 -0.589 0.000 1.051 229 V CA 2.179 64.231 62.300 -0.413 0.000 1.036 229 V CB -1.661 29.872 31.823 -0.484 0.000 0.654 229 V HN 0.361 nan 8.190 nan 0.000 0.451 230 T N -1.420 112.876 114.554 -0.431 0.000 2.674 230 T HA -0.231 4.119 4.350 -0.000 0.000 0.265 230 T C 1.830 176.445 174.700 -0.142 0.000 1.039 230 T CA 1.805 63.745 62.100 -0.267 0.000 1.150 230 T CB -0.734 68.082 68.868 -0.086 0.000 0.864 230 T HN 0.614 nan 8.240 nan 0.000 0.427 231 E N 1.181 121.311 120.200 -0.117 0.000 2.070 231 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 231 E C 2.602 179.164 176.600 -0.063 0.000 1.004 231 E CA 1.530 57.888 56.400 -0.069 0.000 0.805 231 E CB -0.196 29.462 29.700 -0.069 0.000 0.744 231 E HN 0.654 nan 8.360 nan 0.000 0.451 232 Q N -0.190 119.552 119.800 -0.097 0.000 2.224 232 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 232 Q C 1.191 177.160 176.000 -0.052 0.000 0.970 232 Q CA 0.687 56.446 55.803 -0.074 0.000 0.865 232 Q CB 0.218 28.902 28.738 -0.090 0.000 0.922 232 Q HN 0.215 nan 8.270 nan 0.000 0.445 233 N N -1.119 117.542 118.700 -0.065 0.000 2.203 233 N HA 0.080 4.820 4.740 -0.000 0.000 0.207 233 N C 0.338 175.907 175.510 0.098 0.000 1.130 233 N CA 0.722 53.797 53.050 0.042 0.000 0.861 233 N CB 1.565 40.129 38.487 0.128 0.000 1.005 233 N HN 0.284 nan 8.380 nan 0.000 0.507 234 G N 1.037 109.871 108.800 0.055 0.000 2.160 234 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.251 234 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.251 234 G C 0.153 175.118 174.900 0.109 0.000 1.008 234 G CA 0.400 45.541 45.100 0.069 0.000 0.724 234 G HN 0.547 nan 8.290 nan 0.000 0.514 235 A N -0.457 122.449 122.820 0.144 0.000 2.295 235 A HA 0.846 5.166 4.320 -0.000 0.000 0.318 235 A C 0.548 178.201 177.584 0.115 0.000 1.134 235 A CA -0.586 51.560 52.037 0.181 0.000 0.827 235 A CB 0.815 20.034 19.000 0.364 0.000 1.136 235 A HN 0.707 nan 8.150 nan 0.000 0.493 236 L N 0.884 122.171 121.223 0.106 0.000 2.399 236 L HA 0.384 4.724 4.340 -0.000 0.000 0.266 236 L C -0.461 176.434 176.870 0.042 0.000 1.114 236 L CA -0.683 54.190 54.840 0.055 0.000 0.804 236 L CB 1.169 43.253 42.059 0.041 0.000 1.146 236 L HN 0.653 nan 8.230 nan 0.000 0.451 237 L N 3.680 124.899 121.223 -0.007 0.000 2.287 237 L HA 0.516 4.856 4.340 -0.000 0.000 0.287 237 L C -0.588 176.270 176.870 -0.019 0.000 1.022 237 L CA 0.172 55.012 54.840 -0.001 0.000 0.814 237 L CB 0.976 42.995 42.059 -0.066 0.000 1.217 237 L HN 0.325 nan 8.230 nan 0.000 0.420 238 I N 5.430 126.040 120.570 0.068 0.000 2.378 238 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 238 I C -0.879 175.406 176.117 0.280 0.000 0.992 238 I CA -0.480 60.869 61.300 0.082 0.000 1.154 238 I CB 1.195 39.212 38.000 0.029 0.000 1.315 238 I HN 0.389 nan 8.210 nan 0.000 0.448 239 F N 4.115 124.071 119.950 0.011 0.000 2.405 239 F HA 0.199 4.725 4.527 -0.001 0.000 0.355 239 F C 0.599 176.422 175.800 0.040 0.000 1.121 239 F CA -1.205 56.817 58.000 0.037 0.000 1.112 239 F CB 0.698 39.717 39.000 0.032 0.000 1.126 239 F HN 0.384 nan 8.300 nan 0.000 0.481 240 D N 3.930 124.452 120.400 0.203 0.000 2.393 240 D HA 0.053 4.693 4.640 -0.000 0.000 0.232 240 D C 0.241 176.618 176.300 0.128 0.000 1.192 240 D CA 0.220 54.316 54.000 0.160 0.000 0.882 240 D CB 0.387 41.340 40.800 0.255 0.000 1.038 240 D HN 0.556 nan 8.370 nan 0.000 0.499 241 E N 2.741 123.003 120.200 0.103 0.000 2.496 241 E HA 0.099 4.449 4.350 -0.000 0.000 0.202 241 E C 0.562 177.186 176.600 0.040 0.000 1.021 241 E CA -0.391 56.037 56.400 0.046 0.000 1.015 241 E CB 0.968 30.669 29.700 0.002 0.000 1.102 241 E HN 0.312 nan 8.360 nan 0.000 0.452 245 G N 1.536 110.283 108.800 -0.089 0.000 2.254 245 G HA2 0.397 4.357 3.960 -0.000 0.000 0.253 245 G HA3 0.397 4.357 3.960 -0.000 0.000 0.253 245 G C 0.399 175.170 174.900 -0.216 0.000 1.246 245 G CA 0.158 45.046 45.100 -0.354 0.000 0.946 245 G HN 0.590 nan 8.290 nan 0.000 0.474 246 F N -0.535 119.445 119.950 0.050 0.000 2.973 246 F HA -0.258 4.269 4.527 0.000 0.000 0.299 246 F C 1.746 177.704 175.800 0.264 0.000 0.737 246 F CA 1.415 59.486 58.000 0.118 0.000 1.151 246 F CB -1.407 37.654 39.000 0.100 0.000 1.440 246 F HN 0.616 nan 8.300 nan 0.000 0.367 247 R N -0.036 120.623 120.500 0.265 0.000 2.197 247 R HA 0.311 4.651 4.340 -0.000 0.000 0.188 247 R C 1.871 178.271 176.300 0.165 0.000 1.015 247 R CA 0.714 56.943 56.100 0.215 0.000 1.132 247 R CB -0.364 29.991 30.300 0.093 0.000 1.134 247 R HN 0.128 nan 8.270 nan 0.000 0.560 248 V N 0.759 120.675 119.914 0.004 0.000 2.427 248 V HA 0.192 4.311 4.120 -0.000 0.000 0.248 248 V C 0.469 176.436 176.094 -0.213 0.000 1.051 248 V CA 1.737 63.948 62.300 -0.149 0.000 1.048 248 V CB 0.190 31.870 31.823 -0.238 0.000 0.666 248 V HN 0.499 nan 8.190 nan 0.000 0.456 249 A N -3.109 119.546 122.820 -0.274 0.000 2.586 249 A HA 0.496 4.816 4.320 -0.000 0.000 0.290 249 A C -0.183 176.874 177.584 -0.878 0.000 1.086 249 A CA 0.101 51.829 52.037 -0.514 0.000 0.665 249 A CB -0.083 18.813 19.000 -0.173 0.000 1.279 249 A HN 0.197 nan 8.150 nan 0.000 0.423 250 Y N 1.009 120.647 120.300 -1.104 0.000 2.128 250 Y HA -0.176 4.372 4.550 -0.004 0.000 0.284 250 Y C 1.245 177.033 175.900 -0.187 0.000 1.154 250 Y CA 2.875 60.588 58.100 -0.645 0.000 1.149 250 Y CB -0.049 38.275 38.460 -0.226 0.000 0.976 250 Y HN 0.716 nan 8.280 nan 0.000 0.505 251 N N -0.235 118.386 118.700 -0.132 0.000 2.376 251 N HA 0.233 4.973 4.740 -0.000 0.000 0.249 251 N C -0.879 174.562 175.510 -0.114 0.000 1.140 251 N CA 0.247 53.220 53.050 -0.128 0.000 0.870 251 N CB 0.031 38.514 38.487 -0.008 0.000 1.124 251 N HN 0.236 nan 8.380 nan 0.000 0.505 252 C N -1.983 117.209 119.300 -0.181 0.000 0.168 252 C HA -0.180 4.279 4.460 -0.000 0.000 0.017 252 C C 2.431 177.399 174.990 -0.038 0.000 0.171 252 C CA -0.376 58.541 59.018 -0.170 0.000 0.499 252 C CB -0.997 26.599 27.740 -0.240 0.000 3.212 252 C HN 0.582 nan 8.230 nan 0.000 1.118 253 G N 0.277 109.089 108.800 0.019 0.000 2.408 253 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.217 253 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.217 253 G C 1.278 176.367 174.900 0.314 0.000 1.150 253 G CA 1.322 46.510 45.100 0.146 0.000 0.776 253 G HN 1.046 nan 8.290 nan 0.000 0.542 254 Q N -0.082 119.922 119.800 0.339 0.000 2.124 254 Q HA 0.043 4.383 4.340 -0.000 0.000 0.202 254 Q C 2.545 178.671 176.000 0.212 0.000 0.977 254 Q CA 1.522 57.562 55.803 0.396 0.000 0.850 254 Q CB -0.723 28.181 28.738 0.277 0.000 0.901 254 Q HN 0.296 nan 8.270 nan 0.000 0.429 255 G N 0.244 109.118 108.800 0.124 0.000 2.394 255 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.215 255 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.215 255 G C 1.156 176.102 174.900 0.077 0.000 1.165 255 G CA 0.655 45.801 45.100 0.077 0.000 0.784 255 G HN 0.411 nan 8.290 nan 0.000 0.535 256 Y N 0.473 120.719 120.300 -0.090 0.000 2.128 256 Y HA -0.158 4.395 4.550 0.005 0.000 0.284 256 Y C 2.188 177.917 175.900 -0.285 0.000 1.154 256 Y CA 1.546 59.501 58.100 -0.242 0.000 1.149 256 Y CB -0.075 38.143 38.460 -0.405 0.000 0.976 256 Y HN 0.263 nan 8.280 nan 0.000 0.505 257 Y N -0.626 119.747 120.300 0.121 0.000 2.462 257 Y HA 0.279 4.826 4.550 -0.004 0.000 0.261 257 Y C 1.823 177.742 175.900 0.032 0.000 1.146 257 Y CA 0.200 58.326 58.100 0.043 0.000 1.283 257 Y CB -0.102 38.434 38.460 0.127 0.000 1.090 257 Y HN 0.160 nan 8.280 nan 0.000 0.526 258 G N 0.960 109.852 108.800 0.153 0.000 2.273 258 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.280 258 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.280 258 G C -0.522 174.441 174.900 0.106 0.000 1.047 258 G CA 0.363 45.520 45.100 0.094 0.000 0.869 258 G HN 0.143 nan 8.290 nan 0.000 0.502 259 V N 0.533 120.547 119.914 0.167 0.000 2.409 259 V HA 0.592 4.712 4.120 -0.000 0.000 0.291 259 V C 0.405 176.493 176.094 -0.009 0.000 1.020 259 V CA -0.320 62.049 62.300 0.115 0.000 0.848 259 V CB 1.995 33.957 31.823 0.231 0.000 0.990 259 V HN 0.333 nan 8.190 nan 0.000 0.430 260 T N 7.903 122.384 114.554 -0.122 0.000 2.753 260 T HA 0.421 4.771 4.350 -0.000 0.000 0.297 260 T C -2.297 172.180 174.700 -0.372 0.000 0.981 260 T CA -0.939 61.032 62.100 -0.216 0.000 0.956 260 T CB 1.468 70.265 68.868 -0.117 0.000 0.936 260 T HN 0.511 nan 8.240 nan 0.000 0.463 261 P HA 0.381 nan 4.420 nan 0.000 0.279 261 P C 0.093 177.217 177.300 -0.293 0.000 1.276 261 P CA -0.474 62.276 63.100 -0.583 0.000 0.801 261 P CB 1.303 32.435 31.700 -0.948 0.000 1.127 262 D N -0.787 119.489 120.400 -0.208 0.000 2.183 262 D HA 0.105 4.745 4.640 -0.000 0.000 0.205 262 D C 0.594 176.818 176.300 -0.126 0.000 0.962 262 D CA 1.245 55.157 54.000 -0.145 0.000 0.849 262 D CB 0.260 40.991 40.800 -0.115 0.000 0.978 262 D HN 0.244 nan 8.370 nan 0.000 0.488 263 L N -0.252 120.909 121.223 -0.103 0.000 2.409 263 L HA 0.376 4.716 4.340 -0.000 0.000 0.262 263 L C -0.613 176.249 176.870 -0.013 0.000 0.992 263 L CA -0.434 54.381 54.840 -0.043 0.000 0.817 263 L CB 2.775 44.828 42.059 -0.009 0.000 1.350 263 L HN -0.322 nan 8.230 nan 0.000 0.411 264 T N 0.337 114.909 114.554 0.030 0.000 2.861 264 T HA 0.421 4.771 4.350 -0.000 0.000 0.287 264 T C -0.876 173.885 174.700 0.102 0.000 1.003 264 T CA -0.336 61.807 62.100 0.072 0.000 0.977 264 T CB 1.401 70.294 68.868 0.042 0.000 0.996 264 T HN 0.476 nan 8.240 nan 0.000 0.448 265 C N 3.955 123.320 119.300 0.109 0.000 2.355 265 C HA 0.800 5.260 4.460 -0.000 0.000 0.332 265 C C -0.069 174.980 174.990 0.098 0.000 1.255 265 C CA -0.823 58.263 59.018 0.113 0.000 1.792 265 C CB -0.565 27.222 27.740 0.078 0.000 2.300 265 C HN 0.747 nan 8.230 nan 0.000 0.515 266 L N 2.267 123.560 121.223 0.115 0.000 2.327 266 L HA 0.983 5.322 4.340 -0.000 0.000 0.258 266 L C 0.490 177.444 176.870 0.140 0.000 1.024 266 L CA -0.097 54.818 54.840 0.124 0.000 0.825 266 L CB 2.155 44.319 42.059 0.174 0.000 1.386 266 L HN 0.905 nan 8.230 nan 0.000 0.417 267 G N -0.767 108.128 108.800 0.158 0.000 2.348 267 G HA2 0.353 4.313 3.960 -0.000 0.000 0.296 267 G HA3 0.353 4.313 3.960 -0.000 0.000 0.296 267 G C -0.946 174.040 174.900 0.143 0.000 1.258 267 G CA -0.085 45.097 45.100 0.136 0.000 0.868 267 G HN 0.541 nan 8.290 nan 0.000 0.488 268 K N -2.177 118.287 120.400 0.106 0.000 4.289 268 K HA -0.318 4.002 4.320 -0.000 0.000 0.230 268 K C 1.937 178.589 176.600 0.087 0.000 0.717 268 K CA 2.284 58.622 56.287 0.085 0.000 0.703 268 K CB -1.773 30.772 32.500 0.075 0.000 0.779 268 K HN 0.526 nan 8.250 nan 0.000 0.801 269 V N 1.717 121.704 119.914 0.120 0.000 2.392 269 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 269 V C 2.262 178.401 176.094 0.075 0.000 1.059 269 V CA 2.282 64.646 62.300 0.107 0.000 1.051 269 V CB -0.533 31.400 31.823 0.184 0.000 0.658 269 V HN 0.434 nan 8.190 nan 0.000 0.455 270 I N 0.667 121.326 120.570 0.148 0.000 2.399 270 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 270 I C 2.064 178.189 176.117 0.013 0.000 1.146 270 I CA 1.704 63.026 61.300 0.038 0.000 1.412 270 I CB -0.256 37.858 38.000 0.191 0.000 1.076 270 I HN 0.416 nan 8.210 nan 0.000 0.432 271 G N -0.831 107.996 108.800 0.045 0.000 2.838 271 G HA2 0.094 4.054 3.960 -0.000 0.000 0.210 271 G HA3 0.094 4.054 3.960 -0.000 0.000 0.210 271 G C 1.249 176.170 174.900 0.035 0.000 1.153 271 G CA 0.427 45.552 45.100 0.042 0.000 0.778 271 G HN 0.587 nan 8.290 nan 0.000 0.539 272 G N -0.305 108.509 108.800 0.024 0.000 2.296 272 G HA2 0.188 4.147 3.960 -0.000 0.000 0.282 272 G HA3 0.188 4.147 3.960 -0.000 0.000 0.282 272 G C 1.179 176.097 174.900 0.030 0.000 1.014 272 G CA 1.237 46.352 45.100 0.026 0.000 0.812 272 G HN 1.829 nan 8.290 nan 0.000 0.508 273 G N -2.978 105.839 108.800 0.028 0.000 2.184 273 G HA2 0.027 3.986 3.960 -0.000 0.000 0.206 273 G HA3 0.027 3.986 3.960 -0.000 0.000 0.206 273 G C 0.093 175.023 174.900 0.050 0.000 0.995 273 G CA 0.337 45.458 45.100 0.036 0.000 0.651 273 G HN 1.163 nan 8.290 nan 0.000 0.511 274 L N 0.888 122.140 121.223 0.049 0.000 2.322 274 L HA 0.694 5.034 4.340 -0.000 0.000 0.269 274 L C -2.177 174.724 176.870 0.052 0.000 1.012 274 L CA -2.288 52.582 54.840 0.050 0.000 0.815 274 L CB 1.536 43.622 42.059 0.046 0.000 1.295 274 L HN -0.162 nan 8.230 nan 0.000 0.438 275 P HA 0.250 nan 4.420 nan 0.000 0.273 275 P C -1.344 175.989 177.300 0.054 0.000 1.319 275 P CA -0.015 63.118 63.100 0.055 0.000 0.885 275 P CB 0.425 32.157 31.700 0.052 0.000 1.015 276 V N 2.999 122.950 119.914 0.061 0.000 2.888 276 V HA 0.871 4.991 4.120 -0.000 0.000 0.309 276 V C 0.393 176.534 176.094 0.079 0.000 1.114 276 V CA -0.569 61.770 62.300 0.065 0.000 0.940 276 V CB 2.411 34.270 31.823 0.061 0.000 1.021 276 V HN 0.612 nan 8.190 nan 0.000 0.426 277 G N 1.340 110.191 108.800 0.085 0.000 2.725 277 G HA2 0.991 4.951 3.960 -0.000 0.000 0.288 277 G HA3 0.991 4.951 3.960 -0.000 0.000 0.288 277 G C -1.284 173.684 174.900 0.115 0.000 1.399 277 G CA -0.240 44.922 45.100 0.103 0.000 0.859 277 G HN 1.379 nan 8.290 nan 0.000 0.479 278 A N -0.769 122.136 122.820 0.141 0.000 2.605 278 A HA 0.815 5.135 4.320 -0.000 0.000 0.294 278 A C -1.631 176.075 177.584 0.203 0.000 1.062 278 A CA -0.723 51.392 52.037 0.130 0.000 0.682 278 A CB 1.099 20.149 19.000 0.084 0.000 1.278 278 A HN 1.972 nan 8.150 nan 0.000 0.410 279 Y N -0.684 119.626 120.300 0.018 0.000 2.477 279 Y HA 0.889 5.438 4.550 -0.001 0.000 0.347 279 Y C 0.105 176.003 175.900 -0.003 0.000 0.981 279 Y CA -0.482 57.620 58.100 0.004 0.000 1.033 279 Y CB 1.672 40.124 38.460 -0.013 0.000 1.245 279 Y HN 1.350 nan 8.280 nan 0.000 0.455 280 G N -0.010 108.810 108.800 0.034 0.000 2.649 280 G HA2 0.702 4.662 3.960 -0.000 0.000 0.290 280 G HA3 0.702 4.662 3.960 -0.000 0.000 0.290 280 G C -0.895 173.995 174.900 -0.016 0.000 1.426 280 G CA -0.447 44.622 45.100 -0.051 0.000 0.794 280 G HN 1.506 nan 8.290 nan 0.000 0.483 281 G N -0.986 107.785 108.800 -0.048 0.000 2.452 281 G HA2 0.378 4.338 3.960 -0.000 0.000 0.224 281 G HA3 0.378 4.338 3.960 -0.000 0.000 0.224 281 G C -1.116 173.737 174.900 -0.079 0.000 1.208 281 G CA -0.901 44.162 45.100 -0.063 0.000 0.946 281 G HN 0.641 nan 8.290 nan 0.000 0.481 282 K N 0.894 121.233 120.400 -0.102 0.000 2.511 282 K HA 0.355 4.674 4.320 -0.000 0.000 0.280 282 K C 1.537 178.079 176.600 -0.098 0.000 1.008 282 K CA 0.421 56.648 56.287 -0.101 0.000 1.050 282 K CB 1.341 33.764 32.500 -0.128 0.000 0.889 282 K HN 0.685 nan 8.250 nan 0.000 0.484 283 A N 3.987 126.769 122.820 -0.064 0.000 1.917 283 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 283 A C 1.955 179.512 177.584 -0.046 0.000 1.182 283 A CA 1.974 53.982 52.037 -0.049 0.000 0.633 283 A CB -0.416 18.567 19.000 -0.029 0.000 0.819 283 A HN 0.935 nan 8.150 nan 0.000 0.448 284 E N 0.487 120.662 120.200 -0.041 0.000 2.204 284 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 284 E C 0.984 177.560 176.600 -0.039 0.000 0.989 284 E CA 0.518 56.918 56.400 0.001 0.000 0.824 284 E CB -0.602 29.130 29.700 0.055 0.000 0.756 284 E HN 0.658 nan 8.360 nan 0.000 0.477 288 Q N 0.772 120.614 119.800 0.071 0.000 2.472 288 Q HA 0.156 4.496 4.340 -0.000 0.000 0.208 288 Q C 0.240 176.286 176.000 0.077 0.000 0.958 288 Q CA 0.582 56.442 55.803 0.095 0.000 0.932 288 Q CB 0.576 29.410 28.738 0.160 0.000 1.007 288 Q HN 0.106 nan 8.270 nan 0.000 0.508 289 V N 1.639 121.589 119.914 0.061 0.000 2.583 289 V HA 0.282 4.401 4.120 -0.000 0.000 0.287 289 V C 0.404 176.508 176.094 0.017 0.000 1.051 289 V CA -0.757 61.574 62.300 0.053 0.000 1.010 289 V CB 1.050 32.916 31.823 0.072 0.000 0.988 289 V HN 0.208 nan 8.190 nan 0.000 0.478 290 A N 7.636 130.451 122.820 -0.008 0.000 2.540 290 A HA 0.325 4.645 4.320 -0.000 0.000 0.239 290 A C -0.890 176.663 177.584 -0.052 0.000 1.061 290 A CA -0.491 51.533 52.037 -0.021 0.000 0.758 290 A CB -0.086 18.881 19.000 -0.056 0.000 0.991 290 A HN 0.793 nan 8.150 nan 0.000 0.502 291 P HA 0.020 nan 4.420 nan 0.000 0.261 291 P C 0.928 178.245 177.300 0.029 0.000 1.268 291 P CA 0.777 63.892 63.100 0.026 0.000 0.833 291 P CB 0.251 31.969 31.700 0.030 0.000 1.231 292 S N -1.294 114.417 115.700 0.018 0.000 2.414 292 S HA 0.196 4.666 4.470 -0.000 0.000 0.227 292 S C 1.261 175.881 174.600 0.034 0.000 1.022 292 S CA 0.617 58.831 58.200 0.022 0.000 0.958 292 S CB -0.681 62.527 63.200 0.013 0.000 0.797 292 S HN 0.236 nan 8.310 nan 0.000 0.493 293 G N 0.939 109.764 108.800 0.042 0.000 3.015 293 G HA2 0.580 4.540 3.960 -0.000 0.000 0.281 293 G HA3 0.580 4.540 3.960 -0.000 0.000 0.281 293 G C -2.612 172.329 174.900 0.069 0.000 1.386 293 G CA -1.300 43.834 45.100 0.055 0.000 0.959 293 G HN 0.060 nan 8.290 nan 0.000 0.522 294 P HA 0.179 nan 4.420 nan 0.000 0.251 294 P C 0.337 177.702 177.300 0.109 0.000 1.223 294 P CA 0.126 63.278 63.100 0.087 0.000 0.796 294 P CB 0.400 32.138 31.700 0.064 0.000 1.068 295 I N 0.677 121.305 120.570 0.097 0.000 2.363 295 I HA 0.103 4.273 4.170 -0.000 0.000 0.292 295 I C 0.405 176.583 176.117 0.102 0.000 1.075 295 I CA -0.866 60.493 61.300 0.098 0.000 1.333 295 I CB -0.224 37.823 38.000 0.079 0.000 1.415 295 I HN -0.134 nan 8.210 nan 0.000 0.502 296 Y N 7.047 127.367 120.300 0.033 0.000 2.377 296 Y HA 0.259 4.809 4.550 0.000 0.000 0.330 296 Y C 0.173 176.096 175.900 0.038 0.000 1.108 296 Y CA 0.467 58.587 58.100 0.035 0.000 1.308 296 Y CB 0.497 38.971 38.460 0.023 0.000 1.216 296 Y HN 0.511 nan 8.280 nan 0.000 0.518 297 Q N 4.311 123.740 119.800 -0.619 0.000 2.378 297 Q HA 0.637 4.977 4.340 -0.000 0.000 0.262 297 Q C -2.243 173.473 176.000 -0.474 0.000 0.978 297 Q CA -0.519 55.093 55.803 -0.318 0.000 0.918 297 Q CB 1.688 30.392 28.738 -0.056 0.000 1.415 297 Q HN 0.856 nan 8.270 nan 0.000 0.409 298 A N 1.404 124.080 122.820 -0.240 0.000 2.566 298 A HA 1.014 5.334 4.320 -0.000 0.000 0.292 298 A C -1.003 176.585 177.584 0.006 0.000 1.112 298 A CA -0.063 51.901 52.037 -0.122 0.000 0.707 298 A CB 2.130 21.113 19.000 -0.028 0.000 1.302 298 A HN 0.745 nan 8.150 nan 0.000 0.409 299 G N -0.615 108.198 108.800 0.022 0.000 2.734 299 G HA2 0.482 4.442 3.960 -0.000 0.000 0.293 299 G HA3 0.482 4.442 3.960 -0.000 0.000 0.293 299 G C 0.124 175.048 174.900 0.040 0.000 1.422 299 G CA 0.455 45.579 45.100 0.040 0.000 1.177 299 G HN 0.637 nan 8.290 nan 0.000 0.565 300 T N 2.355 116.936 114.554 0.045 0.000 2.777 300 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 300 T C 1.990 176.709 174.700 0.031 0.000 1.040 300 T CA 0.768 62.892 62.100 0.040 0.000 1.141 300 T CB -0.049 68.843 68.868 0.039 0.000 0.868 300 T HN 0.236 nan 8.240 nan 0.000 0.444 301 L N 1.426 122.666 121.223 0.028 0.000 2.592 301 L HA 0.274 4.614 4.340 -0.000 0.000 0.227 301 L C 0.724 177.610 176.870 0.026 0.000 1.127 301 L CA 0.382 55.234 54.840 0.020 0.000 0.884 301 L CB -0.896 41.173 42.059 0.018 0.000 1.065 301 L HN 0.139 nan 8.230 nan 0.000 0.457 302 S N 0.219 115.938 115.700 0.031 0.000 2.552 302 S HA 0.292 4.762 4.470 -0.000 0.000 0.289 302 S C 1.327 175.945 174.600 0.030 0.000 1.304 302 S CA 0.552 58.772 58.200 0.033 0.000 1.063 302 S CB 0.706 63.925 63.200 0.031 0.000 0.848 302 S HN 0.615 nan 8.310 nan 0.000 0.499 303 G N 2.914 111.733 108.800 0.031 0.000 2.168 303 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 303 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 303 G C -0.117 174.809 174.900 0.042 0.000 0.997 303 G CA 0.278 45.398 45.100 0.033 0.000 0.708 303 G HN 0.998 nan 8.290 nan 0.000 0.520 304 N N 0.208 118.928 118.700 0.034 0.000 2.454 304 N HA 0.396 5.136 4.740 -0.000 0.000 0.254 304 N C -0.577 174.955 175.510 0.036 0.000 1.228 304 N CA -0.798 52.267 53.050 0.025 0.000 0.900 304 N CB 0.885 39.368 38.487 -0.007 0.000 1.089 304 N HN 0.114 nan 8.380 nan 0.000 0.449 305 P HA -0.194 nan 4.420 nan 0.000 0.219 305 P C 1.287 178.615 177.300 0.047 0.000 1.146 305 P CA 0.669 63.812 63.100 0.073 0.000 0.808 305 P CB 0.162 31.950 31.700 0.148 0.000 0.779 306 L N -0.550 120.686 121.223 0.022 0.000 2.027 306 L HA 0.037 4.377 4.340 -0.000 0.000 0.206 306 L C 1.518 178.410 176.870 0.036 0.000 1.074 306 L CA 1.154 56.008 54.840 0.023 0.000 0.745 306 L CB -1.385 40.676 42.059 0.004 0.000 0.898 306 L HN -0.122 nan 8.230 nan 0.000 0.433 310 A N 0.440 123.309 122.820 0.081 0.000 1.902 310 A HA 0.232 4.551 4.320 -0.000 0.000 0.217 310 A C 2.345 179.969 177.584 0.066 0.000 1.181 310 A CA 2.587 54.667 52.037 0.071 0.000 0.623 310 A CB -1.330 17.705 19.000 0.058 0.000 0.818 310 A HN 1.418 nan 8.150 nan 0.000 0.443 311 G N -1.847 106.988 108.800 0.060 0.000 2.418 311 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 311 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 311 G C 1.574 176.479 174.900 0.008 0.000 1.158 311 G CA 1.282 46.394 45.100 0.020 0.000 0.771 311 G HN 0.574 nan 8.290 nan 0.000 0.545 312 Y N 1.458 121.742 120.300 -0.026 0.000 2.133 312 Y HA -0.075 4.475 4.550 -0.000 0.000 0.287 312 Y C 2.859 178.754 175.900 -0.009 0.000 1.134 312 Y CA 1.997 60.082 58.100 -0.025 0.000 1.133 312 Y CB 0.045 38.500 38.460 -0.008 0.000 0.987 312 Y HN 0.141 nan 8.280 nan 0.000 0.502 313 E N -0.493 119.760 120.200 0.088 0.000 2.160 313 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 313 E C 2.144 178.724 176.600 -0.033 0.000 0.991 313 E CA 1.672 58.083 56.400 0.019 0.000 0.810 313 E CB -0.575 29.174 29.700 0.081 0.000 0.742 313 E HN 0.509 nan 8.360 nan 0.000 0.466 314 T N 1.650 116.215 114.554 0.018 0.000 2.732 314 T HA -0.027 4.323 4.350 -0.000 0.000 0.261 314 T C 2.146 176.904 174.700 0.096 0.000 1.040 314 T CA 0.731 62.911 62.100 0.135 0.000 1.145 314 T CB -0.202 68.714 68.868 0.080 0.000 0.866 314 T HN 0.087 nan 8.240 nan 0.000 0.427 315 L N 0.734 121.880 121.223 -0.128 0.000 2.093 315 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 315 L C 2.675 179.455 176.870 -0.151 0.000 1.085 315 L CA 0.682 55.396 54.840 -0.210 0.000 0.755 315 L CB -0.673 41.132 42.059 -0.424 0.000 0.904 315 L HN 0.125 nan 8.230 nan 0.000 0.435 316 V N -0.059 119.676 119.914 -0.297 0.000 2.594 316 V HA -0.273 3.847 4.120 -0.000 0.000 0.253 316 V C 2.218 178.259 176.094 -0.088 0.000 1.069 316 V CA 1.730 63.863 62.300 -0.279 0.000 1.082 316 V CB -0.206 31.281 31.823 -0.560 0.000 0.680 316 V HN 0.545 nan 8.190 nan 0.000 0.469 317 Q N -0.604 119.163 119.800 -0.056 0.000 2.444 317 Q HA 0.162 4.502 4.340 -0.000 0.000 0.206 317 Q C 0.147 176.196 176.000 0.082 0.000 0.948 317 Q CA 0.108 55.874 55.803 -0.062 0.000 0.946 317 Q CB 0.202 28.750 28.738 -0.316 0.000 1.027 317 Q HN 0.506 nan 8.270 nan 0.000 0.513 318 L N 1.452 122.792 121.223 0.194 0.000 2.275 318 L HA 0.290 4.630 4.340 -0.000 0.000 0.288 318 L C 0.326 177.410 176.870 0.357 0.000 1.046 318 L CA -0.416 54.594 54.840 0.283 0.000 0.805 318 L CB 1.269 43.551 42.059 0.372 0.000 1.193 318 L HN 0.014 nan 8.230 nan 0.000 0.426 319 T N -0.741 113.964 114.554 0.251 0.000 2.907 319 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 319 T C -2.297 172.407 174.700 0.007 0.000 1.066 319 T CA -1.987 60.170 62.100 0.095 0.000 1.012 319 T CB 2.005 70.865 68.868 -0.014 0.000 1.184 319 T HN 0.168 nan 8.240 nan 0.000 0.522 320 P HA -0.042 nan 4.420 nan 0.000 0.218 320 P C 1.208 178.530 177.300 0.036 0.000 1.148 320 P CA 1.052 64.037 63.100 -0.192 0.000 0.822 320 P CB 0.086 31.591 31.700 -0.325 0.000 0.784 321 E N -0.712 119.462 120.200 -0.043 0.000 2.153 321 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 321 E C 1.995 178.518 176.600 -0.129 0.000 0.988 321 E CA 1.070 57.435 56.400 -0.058 0.000 0.811 321 E CB -0.340 29.318 29.700 -0.071 0.000 0.746 321 E HN 0.230 nan 8.360 nan 0.000 0.466 322 S N 0.338 115.911 115.700 -0.212 0.000 2.374 322 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 322 S C 1.670 175.745 174.600 -0.875 0.000 1.037 322 S CA 1.325 59.173 58.200 -0.587 0.000 1.024 322 S CB -0.329 62.484 63.200 -0.646 0.000 0.861 322 S HN 0.354 nan 8.310 nan 0.000 0.456 323 Y N 0.829 121.042 120.300 -0.144 0.000 2.337 323 Y HA 0.038 4.590 4.550 0.004 0.000 0.293 323 Y C 2.450 178.392 175.900 0.071 0.000 1.123 323 Y CA 0.130 58.288 58.100 0.097 0.000 1.201 323 Y CB -0.728 37.866 38.460 0.225 0.000 1.011 323 Y HN 0.030 nan 8.280 nan 0.000 0.545 324 V N 0.123 120.107 119.914 0.116 0.000 2.343 324 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 324 V C 2.333 178.447 176.094 0.035 0.000 1.051 324 V CA 2.225 64.572 62.300 0.078 0.000 1.036 324 V CB -0.435 31.410 31.823 0.037 0.000 0.654 324 V HN 0.279 nan 8.190 nan 0.000 0.451 325 E N 0.028 120.189 120.200 -0.065 0.000 2.106 325 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 325 E C 1.879 178.482 176.600 0.004 0.000 0.984 325 E CA 1.352 57.704 56.400 -0.080 0.000 0.806 325 E CB -0.316 29.276 29.700 -0.179 0.000 0.750 325 E HN 0.497 nan 8.360 nan 0.000 0.458 326 F N 1.400 121.349 119.950 -0.002 0.000 2.102 326 F HA -0.089 4.437 4.527 -0.002 0.000 0.298 326 F C 2.223 178.036 175.800 0.022 0.000 1.105 326 F CA 1.469 59.469 58.000 -0.000 0.000 1.239 326 F CB -0.742 38.255 39.000 -0.005 0.000 0.991 326 F HN 0.152 nan 8.300 nan 0.000 0.474 327 E N -0.305 120.042 120.200 0.245 0.000 2.110 327 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 327 E C 2.371 179.033 176.600 0.103 0.000 0.988 327 E CA 0.978 57.470 56.400 0.153 0.000 0.804 327 E CB -0.248 29.543 29.700 0.151 0.000 0.745 327 E HN 0.320 nan 8.360 nan 0.000 0.458 328 R N 1.478 122.032 120.500 0.090 0.000 2.073 328 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 328 R C 2.013 178.351 176.300 0.064 0.000 1.134 328 R CA 1.457 57.595 56.100 0.063 0.000 0.952 328 R CB 0.074 30.402 30.300 0.046 0.000 0.850 328 R HN -0.006 nan 8.270 nan 0.000 0.433 329 K N -0.133 120.319 120.400 0.088 0.000 2.097 329 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 329 K C 2.103 178.739 176.600 0.061 0.000 1.050 329 K CA 1.165 57.506 56.287 0.089 0.000 0.938 329 K CB -0.074 32.504 32.500 0.130 0.000 0.718 329 K HN 0.235 nan 8.250 nan 0.000 0.442 330 A N 1.671 124.526 122.820 0.058 0.000 1.933 330 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 330 A C 1.323 178.906 177.584 -0.001 0.000 1.175 330 A CA 0.832 52.875 52.037 0.009 0.000 0.628 330 A CB -0.289 18.713 19.000 0.004 0.000 0.814 330 A HN 0.357 nan 8.150 nan 0.000 0.444 334 E N 1.673 121.835 120.200 -0.064 0.000 2.058 334 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 334 E C 1.907 178.472 176.600 -0.057 0.000 0.997 334 E CA 1.825 58.184 56.400 -0.068 0.000 0.801 334 E CB 0.101 29.770 29.700 -0.053 0.000 0.746 334 E HN 0.482 nan 8.360 nan 0.000 0.450 335 A N 0.737 123.534 122.820 -0.038 0.000 1.902 335 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 335 A C 2.429 179.989 177.584 -0.041 0.000 1.181 335 A CA 1.821 53.839 52.037 -0.031 0.000 0.623 335 A CB -1.187 17.803 19.000 -0.016 0.000 0.818 335 A HN 0.473 nan 8.150 nan 0.000 0.443 336 G N -0.359 108.418 108.800 -0.039 0.000 2.402 336 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 336 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 336 G C 1.571 176.438 174.900 -0.055 0.000 1.162 336 G CA 0.947 46.026 45.100 -0.036 0.000 0.777 336 G HN 0.414 nan 8.290 nan 0.000 0.539 337 L N -0.285 120.892 121.223 -0.077 0.000 2.056 337 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 337 L C 2.945 179.706 176.870 -0.182 0.000 1.078 337 L CA 1.198 55.970 54.840 -0.113 0.000 0.749 337 L CB -0.355 41.621 42.059 -0.138 0.000 0.901 337 L HN 0.180 nan 8.230 nan 0.000 0.433 338 R N 0.226 120.628 120.500 -0.163 0.000 2.073 338 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 338 R C 2.640 178.815 176.300 -0.209 0.000 1.134 338 R CA 1.928 57.905 56.100 -0.204 0.000 0.952 338 R CB -0.116 30.147 30.300 -0.062 0.000 0.850 338 R HN 0.026 nan 8.270 nan 0.000 0.433 339 K N -0.087 120.241 120.400 -0.120 0.000 2.057 339 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 339 K C 1.950 178.483 176.600 -0.111 0.000 1.049 339 K CA 1.275 57.505 56.287 -0.095 0.000 0.931 339 K CB -0.576 31.889 32.500 -0.058 0.000 0.714 339 K HN 0.485 nan 8.250 nan 0.000 0.440 340 A N 0.450 123.219 122.820 -0.086 0.000 1.902 340 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 340 A C 2.548 180.119 177.584 -0.022 0.000 1.181 340 A CA 2.050 54.081 52.037 -0.009 0.000 0.623 340 A CB -1.116 17.910 19.000 0.044 0.000 0.818 340 A HN 0.706 nan 8.150 nan 0.000 0.443 341 A N -0.284 122.417 122.820 -0.198 0.000 1.898 341 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 341 A C 1.934 179.393 177.584 -0.208 0.000 1.181 341 A CA 1.591 53.453 52.037 -0.293 0.000 0.620 341 A CB -0.511 18.000 19.000 -0.814 0.000 0.819 341 A HN 0.616 nan 8.150 nan 0.000 0.442 342 E N -0.454 119.604 120.200 -0.236 0.000 2.077 342 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 342 E C 2.103 178.649 176.600 -0.089 0.000 0.989 342 E CA 1.236 57.590 56.400 -0.076 0.000 0.800 342 E CB -0.127 29.543 29.700 -0.049 0.000 0.746 342 E HN 0.568 nan 8.360 nan 0.000 0.452 343 K N 0.333 120.628 120.400 -0.175 0.000 2.097 343 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 343 K C 1.318 177.668 176.600 -0.416 0.000 1.049 343 K CA 1.123 57.222 56.287 -0.314 0.000 0.933 343 K CB 0.077 32.313 32.500 -0.439 0.000 0.717 343 K HN 0.277 nan 8.250 nan 0.000 0.442 344 H N -1.159 117.892 119.070 -0.031 0.000 2.549 344 H HA 0.135 4.691 4.556 -0.000 0.000 0.279 344 H C 0.670 175.992 175.328 -0.009 0.000 1.018 344 H CA 0.620 56.653 56.048 -0.025 0.000 1.175 344 H CB 0.711 30.450 29.762 -0.039 0.000 1.485 344 H HN 0.442 nan 8.280 nan 0.000 0.543 345 G N 2.015 110.856 108.800 0.069 0.000 2.305 345 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 345 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 345 G C 0.049 175.028 174.900 0.133 0.000 1.036 345 G CA -0.025 45.131 45.100 0.093 0.000 0.887 345 G HN 0.216 nan 8.290 nan 0.000 0.505 346 I N 0.483 121.136 120.570 0.138 0.000 2.395 346 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 346 I C -1.818 174.493 176.117 0.324 0.000 1.023 346 I CA -3.269 58.140 61.300 0.182 0.000 1.350 346 I CB 0.792 38.857 38.000 0.109 0.000 1.409 346 I HN -0.121 nan 8.210 nan 0.000 0.507 347 P HA 0.133 nan 4.420 nan 0.000 0.267 347 P C -0.704 176.764 177.300 0.280 0.000 1.205 347 P CA 0.605 63.873 63.100 0.280 0.000 0.765 347 P CB 0.269 32.129 31.700 0.267 0.000 0.828 348 H N 0.889 119.987 119.070 0.047 0.000 3.064 348 H HA 0.554 5.109 4.556 -0.000 0.000 0.352 348 H C -1.870 173.487 175.328 0.048 0.000 1.260 348 H CA -0.818 55.201 56.048 -0.048 0.000 1.160 348 H CB 1.489 31.152 29.762 -0.164 0.000 1.879 348 H HN 0.494 nan 8.280 nan 0.000 0.544 349 H N 1.939 120.980 119.070 -0.048 0.000 2.966 349 H HA 0.535 5.091 4.556 -0.001 0.000 0.347 349 H C -1.459 173.923 175.328 0.090 0.000 1.048 349 H CA -0.385 55.645 56.048 -0.029 0.000 1.295 349 H CB 1.112 30.848 29.762 -0.042 0.000 1.744 349 H HN 0.625 nan 8.280 nan 0.000 0.513 350 I N 4.354 124.695 120.570 -0.383 0.000 2.378 350 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 350 I C -0.379 175.587 176.117 -0.252 0.000 0.992 350 I CA -0.816 60.360 61.300 -0.206 0.000 1.154 350 I CB 1.409 39.322 38.000 -0.146 0.000 1.315 350 I HN 0.540 nan 8.210 nan 0.000 0.448 351 N N 6.126 124.812 118.700 -0.023 0.000 2.417 351 N HA 0.559 5.299 4.740 -0.000 0.000 0.300 351 N C -0.811 174.703 175.510 0.006 0.000 1.102 351 N CA -0.640 52.436 53.050 0.043 0.000 0.886 351 N CB 2.148 40.764 38.487 0.214 0.000 1.203 351 N HN 0.450 nan 8.380 nan 0.000 0.496 352 R N 0.547 121.062 120.500 0.024 0.000 2.604 352 R HA 0.767 5.106 4.340 -0.000 0.000 0.281 352 R C -1.491 174.849 176.300 0.066 0.000 1.020 352 R CA -0.851 55.259 56.100 0.017 0.000 0.899 352 R CB 2.177 32.482 30.300 0.007 0.000 1.205 352 R HN 0.621 nan 8.270 nan 0.000 0.450 353 A N 1.543 124.386 122.820 0.039 0.000 2.509 353 A HA 0.582 4.902 4.320 -0.000 0.000 0.282 353 A C 0.324 177.827 177.584 -0.136 0.000 1.054 353 A CA 0.100 52.174 52.037 0.061 0.000 0.820 353 A CB 1.146 20.226 19.000 0.133 0.000 1.333 353 A HN 0.910 nan 8.150 nan 0.000 0.409 354 G N 2.129 110.800 108.800 -0.215 0.000 2.622 354 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.307 354 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.307 354 G C 1.050 175.899 174.900 -0.086 0.000 1.226 354 G CA 1.235 46.128 45.100 -0.346 0.000 0.997 354 G HN 2.422 nan 8.290 nan 0.000 0.551 358 G N 6.655 115.330 108.800 -0.209 0.000 2.719 358 G HA2 0.638 4.598 3.960 -0.000 0.000 0.298 358 G HA3 0.638 4.598 3.960 -0.000 0.000 0.298 358 G C -2.231 172.473 174.900 -0.326 0.000 1.411 358 G CA -0.563 44.343 45.100 -0.323 0.000 0.991 358 G HN 0.707 nan 8.290 nan 0.000 0.509 359 I N 0.900 121.225 120.570 -0.409 0.000 2.404 359 I HA 0.729 4.898 4.170 -0.000 0.000 0.293 359 I C -1.284 174.524 176.117 -0.515 0.000 0.992 359 I CA -1.161 59.917 61.300 -0.370 0.000 1.149 359 I CB 1.027 38.790 38.000 -0.394 0.000 1.315 359 I HN 0.308 nan 8.210 nan 0.000 0.446 360 F N 6.508 126.330 119.950 -0.214 0.000 2.443 360 F HA 0.401 4.927 4.527 -0.001 0.000 0.335 360 F C -0.172 175.504 175.800 -0.206 0.000 1.104 360 F CA -0.393 57.522 58.000 -0.141 0.000 1.013 360 F CB 1.252 40.234 39.000 -0.029 0.000 1.136 360 F HN 0.300 nan 8.300 nan 0.000 0.470 361 F N 1.684 121.745 119.950 0.184 0.000 2.705 361 F HA 0.251 4.778 4.527 0.000 0.000 0.355 361 F C 0.631 176.536 175.800 0.175 0.000 1.172 361 F CA 0.035 58.149 58.000 0.191 0.000 1.332 361 F CB -0.185 38.952 39.000 0.228 0.000 1.621 361 F HN 0.310 nan 8.300 nan 0.000 0.605 362 T N -1.444 113.239 114.554 0.216 0.000 2.923 362 T HA 0.184 4.534 4.350 -0.000 0.000 0.311 362 T C 0.408 175.139 174.700 0.051 0.000 1.183 362 T CA -0.684 61.486 62.100 0.117 0.000 1.020 362 T CB 1.383 70.281 68.868 0.051 0.000 1.165 362 T HN 0.109 nan 8.240 nan 0.000 0.482 363 D N 1.833 122.234 120.400 0.003 0.000 2.347 363 D HA 0.088 4.728 4.640 -0.000 0.000 0.213 363 D C 0.400 176.641 176.300 -0.099 0.000 0.985 363 D CA 0.453 54.419 54.000 -0.057 0.000 0.879 363 D CB 0.450 41.224 40.800 -0.044 0.000 0.919 363 D HN 0.629 nan 8.370 nan 0.000 0.526 364 E N 1.739 121.861 120.200 -0.130 0.000 2.414 364 E HA 0.079 4.429 4.350 -0.000 0.000 0.263 364 E C -2.351 173.979 176.600 -0.449 0.000 1.000 364 E CA -1.485 54.786 56.400 -0.216 0.000 0.914 364 E CB 0.613 30.200 29.700 -0.189 0.000 0.948 364 E HN -0.015 nan 8.360 nan 0.000 0.444 365 P HA -0.016 nan 4.420 nan 0.000 0.267 365 P C -0.877 176.026 177.300 -0.661 0.000 1.209 365 P CA 0.011 62.608 63.100 -0.839 0.000 0.763 365 P CB 0.488 31.974 31.700 -0.356 0.000 0.816 366 V N 5.959 125.403 119.914 -0.783 0.000 2.322 366 V HA 0.120 4.240 4.120 -0.000 0.000 0.258 366 V C 1.425 177.365 176.094 -0.256 0.000 1.074 366 V CA 0.155 62.154 62.300 -0.502 0.000 0.909 366 V CB -0.147 31.175 31.823 -0.835 0.000 1.090 366 V HN 0.533 nan 8.190 nan 0.000 0.486 367 I N 1.590 122.045 120.570 -0.193 0.000 4.139 367 I HA 0.469 4.639 4.170 -0.000 0.000 0.335 367 I C 0.419 176.505 176.117 -0.051 0.000 1.327 367 I CA -0.036 61.203 61.300 -0.101 0.000 1.112 367 I CB 0.385 38.318 38.000 -0.113 0.000 1.058 367 I HN 0.651 nan 8.210 nan 0.000 0.396 368 N N -1.542 117.122 118.700 -0.061 0.000 3.106 368 N HA 0.111 4.851 4.740 -0.000 0.000 0.253 368 N C 0.035 175.562 175.510 0.028 0.000 1.506 368 N CA -0.882 52.184 53.050 0.025 0.000 0.876 368 N CB 0.306 38.807 38.487 0.024 0.000 1.452 368 N HN -0.069 nan 8.380 nan 0.000 0.542 369 Y N 0.162 120.432 120.300 -0.049 0.000 2.207 369 Y HA -0.140 4.409 4.550 -0.001 0.000 0.287 369 Y C 1.734 177.588 175.900 -0.077 0.000 1.156 369 Y CA 2.206 60.263 58.100 -0.072 0.000 1.182 369 Y CB -0.431 37.988 38.460 -0.068 0.000 0.979 369 Y HN 0.837 nan 8.280 nan 0.000 0.521 370 D N -0.505 119.839 120.400 -0.092 0.000 2.123 370 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 370 D C 2.170 178.355 176.300 -0.191 0.000 0.992 370 D CA 1.575 55.477 54.000 -0.164 0.000 0.833 370 D CB -0.287 40.469 40.800 -0.073 0.000 0.954 370 D HN 0.383 nan 8.370 nan 0.000 0.455 371 A N 0.084 122.799 122.820 -0.176 0.000 1.968 371 A HA 0.199 4.518 4.320 -0.000 0.000 0.217 371 A C 2.294 179.728 177.584 -0.251 0.000 1.169 371 A CA 1.599 53.510 52.037 -0.209 0.000 0.638 371 A CB -0.768 18.090 19.000 -0.238 0.000 0.812 371 A HN 0.292 nan 8.150 nan 0.000 0.446 372 A N -0.263 122.397 122.820 -0.266 0.000 1.969 372 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 372 A C 2.133 179.770 177.584 0.089 0.000 1.169 372 A CA 1.855 53.784 52.037 -0.181 0.000 0.635 372 A CB -0.441 18.586 19.000 0.045 0.000 0.810 372 A HN 0.303 nan 8.150 nan 0.000 0.445 373 K N 0.448 120.766 120.400 -0.135 0.000 2.442 373 K HA -0.043 4.277 4.320 -0.000 0.000 0.198 373 K C 2.184 178.768 176.600 -0.028 0.000 1.042 373 K CA 1.088 57.304 56.287 -0.117 0.000 0.958 373 K CB -0.615 31.643 32.500 -0.402 0.000 0.766 373 K HN 0.927 nan 8.250 nan 0.000 0.474 374 S N -0.160 115.511 115.700 -0.048 0.000 2.561 374 S HA 0.052 4.522 4.470 -0.000 0.000 0.225 374 S C 0.819 175.432 174.600 0.021 0.000 0.977 374 S CA -0.147 58.034 58.200 -0.033 0.000 0.926 374 S CB -0.216 62.944 63.200 -0.067 0.000 0.769 374 S HN 0.218 nan 8.310 nan 0.000 0.533 375 S N 3.771 119.520 115.700 0.081 0.000 2.549 375 S HA 0.141 4.611 4.470 -0.000 0.000 0.286 375 S C 0.129 174.789 174.600 0.100 0.000 1.314 375 S CA -0.468 57.816 58.200 0.138 0.000 1.062 375 S CB 0.160 63.457 63.200 0.161 0.000 0.865 375 S HN 0.565 nan 8.310 nan 0.000 0.498 376 N N 3.043 121.815 118.700 0.120 0.000 2.402 376 N HA 0.080 4.820 4.740 -0.000 0.000 0.259 376 N C 0.738 176.280 175.510 0.054 0.000 1.167 376 N CA -0.093 52.955 53.050 -0.002 0.000 0.949 376 N CB -0.018 38.347 38.487 -0.204 0.000 1.212 376 N HN 0.580 nan 8.380 nan 0.000 0.493 377 L N 2.299 123.545 121.223 0.039 0.000 2.275 377 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 377 L C 1.694 178.619 176.870 0.092 0.000 1.119 377 L CA 0.795 55.683 54.840 0.080 0.000 0.790 377 L CB -0.105 41.998 42.059 0.072 0.000 0.919 377 L HN 0.449 nan 8.230 nan 0.000 0.443 378 Q N -0.613 119.204 119.800 0.027 0.000 2.083 378 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 378 Q C 2.072 178.140 176.000 0.113 0.000 0.969 378 Q CA 1.401 57.229 55.803 0.042 0.000 0.838 378 Q CB -0.203 28.531 28.738 -0.008 0.000 0.900 378 Q HN 0.257 nan 8.270 nan 0.000 0.436 379 F N -0.543 119.342 119.950 -0.108 0.000 2.134 379 F HA -0.131 4.395 4.527 -0.001 0.000 0.299 379 F C 1.988 177.463 175.800 -0.543 0.000 1.097 379 F CA 0.379 58.214 58.000 -0.276 0.000 1.264 379 F CB -1.100 37.736 39.000 -0.272 0.000 1.001 379 F HN 0.092 nan 8.300 nan 0.000 0.479 380 F N 0.821 120.521 119.950 -0.418 0.000 2.095 380 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 380 F C 2.351 178.104 175.800 -0.078 0.000 1.104 380 F CA 1.755 59.501 58.000 -0.423 0.000 1.232 380 F CB -0.638 38.274 39.000 -0.147 0.000 0.987 380 F HN -0.090 nan 8.300 nan 0.000 0.475 381 A N 0.352 123.160 122.820 -0.020 0.000 1.902 381 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 381 A C 2.391 179.941 177.584 -0.056 0.000 1.181 381 A CA 1.858 53.877 52.037 -0.029 0.000 0.623 381 A CB -1.572 17.469 19.000 0.068 0.000 0.818 381 A HN 0.539 nan 8.150 nan 0.000 0.443 382 A N -1.490 121.302 122.820 -0.047 0.000 1.898 382 A HA -0.065 4.254 4.320 -0.000 0.000 0.216 382 A C 2.127 179.661 177.584 -0.084 0.000 1.181 382 A CA 1.589 53.603 52.037 -0.039 0.000 0.620 382 A CB -0.850 18.145 19.000 -0.007 0.000 0.819 382 A HN 0.735 nan 8.150 nan 0.000 0.442 383 Y N -1.079 119.040 120.300 -0.302 0.000 2.128 383 Y HA -0.323 4.227 4.550 -0.000 0.000 0.284 383 Y C 2.228 177.960 175.900 -0.279 0.000 1.154 383 Y CA 2.220 60.136 58.100 -0.308 0.000 1.149 383 Y CB -0.755 37.443 38.460 -0.438 0.000 0.976 383 Y HN 0.423 nan 8.280 nan 0.000 0.505 384 Y N 0.970 120.983 120.300 -0.479 0.000 2.128 384 Y HA -0.259 4.290 4.550 -0.001 0.000 0.284 384 Y C 2.608 178.347 175.900 -0.268 0.000 1.154 384 Y CA 2.265 60.080 58.100 -0.475 0.000 1.149 384 Y CB -0.407 37.742 38.460 -0.518 0.000 0.976 384 Y HN 0.041 nan 8.280 nan 0.000 0.505 385 R N 0.056 120.529 120.500 -0.044 0.000 2.120 385 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 385 R C 1.075 177.309 176.300 -0.111 0.000 1.123 385 R CA 1.107 57.190 56.100 -0.028 0.000 0.975 385 R CB -0.312 30.002 30.300 0.023 0.000 0.866 385 R HN 0.268 nan 8.270 nan 0.000 0.446 389 E N 1.022 121.284 120.200 0.103 0.000 2.153 389 E HA -0.185 4.164 4.350 -0.000 0.000 0.194 389 E C 1.953 178.563 176.600 0.017 0.000 0.988 389 E CA 1.569 58.023 56.400 0.090 0.000 0.811 389 E CB 0.004 29.732 29.700 0.047 0.000 0.746 389 E HN 0.552 nan 8.360 nan 0.000 0.466 390 Q N -0.974 118.818 119.800 -0.013 0.000 2.444 390 Q HA 0.139 4.478 4.340 -0.000 0.000 0.206 390 Q C 0.730 176.719 176.000 -0.018 0.000 0.948 390 Q CA 0.795 56.579 55.803 -0.031 0.000 0.946 390 Q CB 0.639 29.344 28.738 -0.056 0.000 1.027 390 Q HN 0.379 nan 8.270 nan 0.000 0.513 391 G N 0.446 109.255 108.800 0.015 0.000 2.204 391 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.244 391 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.244 391 G C -0.247 174.756 174.900 0.172 0.000 1.062 391 G CA 0.171 45.264 45.100 -0.011 0.000 0.798 391 G HN 0.170 nan 8.290 nan 0.000 0.496 392 V N 0.404 120.464 119.914 0.244 0.000 2.487 392 V HA 0.660 4.780 4.120 -0.000 0.000 0.298 392 V C -0.362 175.886 176.094 0.257 0.000 1.028 392 V CA -0.979 61.466 62.300 0.243 0.000 0.860 392 V CB 1.750 33.647 31.823 0.124 0.000 0.991 392 V HN 0.412 nan 8.190 nan 0.000 0.427 393 F N 6.610 126.621 119.950 0.102 0.000 2.293 393 F HA 0.635 5.163 4.527 0.000 0.000 0.370 393 F C -0.401 175.433 175.800 0.056 0.000 1.090 393 F CA -0.917 57.050 58.000 -0.056 0.000 1.133 393 F CB 0.263 39.166 39.000 -0.161 0.000 1.360 393 F HN 0.306 nan 8.300 nan 0.000 0.489 394 L N 6.066 127.191 121.223 -0.163 0.000 2.400 394 L HA 0.516 4.855 4.340 -0.000 0.000 0.264 394 L C -2.137 174.574 176.870 -0.264 0.000 1.061 394 L CA -2.344 52.422 54.840 -0.123 0.000 0.799 394 L CB 0.858 42.940 42.059 0.039 0.000 1.240 394 L HN 0.348 nan 8.230 nan 0.000 0.461 395 P HA 0.048 nan 4.420 nan 0.000 0.267 395 P C -2.339 174.910 177.300 -0.085 0.000 1.209 395 P CA -0.893 61.935 63.100 -0.453 0.000 0.763 395 P CB -0.044 31.455 31.700 -0.334 0.000 0.816 396 P HA 0.044 nan 4.420 nan 0.000 0.225 396 P C -0.562 176.616 177.300 -0.203 0.000 1.768 396 P CA 0.559 63.283 63.100 -0.627 0.000 0.943 396 P CB -0.070 30.915 31.700 -1.192 0.000 1.936 397 S N 0.628 116.311 115.700 -0.027 0.000 2.548 397 S HA 0.173 4.643 4.470 -0.000 0.000 0.278 397 S C 0.752 174.867 174.600 -0.807 0.000 1.150 397 S CA -0.425 57.640 58.200 -0.226 0.000 0.907 397 S CB 1.622 64.813 63.200 -0.016 0.000 1.108 397 S HN -0.008 nan 8.310 nan 0.000 0.459 398 Q N 2.867 121.800 119.800 -1.444 0.000 2.226 398 Q HA 0.149 4.489 4.340 -0.000 0.000 0.204 398 Q C -0.149 175.182 176.000 -1.115 0.000 0.975 398 Q CA 1.842 56.605 55.803 -1.733 0.000 0.866 398 Q CB -0.264 27.556 28.738 -1.528 0.000 0.915 398 Q HN 0.701 nan 8.270 nan 0.000 0.440 399 F N 1.534 121.317 119.950 -0.279 0.000 2.871 399 F HA 0.411 4.938 4.527 -0.001 0.000 0.317 399 F C -0.134 175.617 175.800 -0.081 0.000 1.193 399 F CA -0.215 57.730 58.000 -0.092 0.000 1.311 399 F CB 0.099 39.112 39.000 0.022 0.000 1.380 399 F HN -0.145 nan 8.300 nan 0.000 0.557 400 E N -0.454 119.675 120.200 -0.117 0.000 2.390 400 E HA 0.444 4.794 4.350 -0.000 0.000 0.280 400 E C -0.098 176.347 176.600 -0.258 0.000 0.992 400 E CA -0.596 55.763 56.400 -0.068 0.000 0.790 400 E CB 2.111 31.873 29.700 0.103 0.000 1.248 400 E HN 0.298 nan 8.360 nan 0.000 0.447 401 G N 0.393 108.984 108.800 -0.349 0.000 2.537 401 G HA2 0.561 4.521 3.960 -0.000 0.000 0.297 401 G HA3 0.561 4.521 3.960 -0.000 0.000 0.297 401 G C -0.709 173.871 174.900 -0.534 0.000 1.310 401 G CA -0.516 44.314 45.100 -0.451 0.000 1.027 401 G HN 0.185 nan 8.290 nan 0.000 0.505 402 L N -0.233 120.718 121.223 -0.453 0.000 2.292 402 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 402 L C -0.722 175.918 176.870 -0.383 0.000 1.065 402 L CA -0.155 54.489 54.840 -0.325 0.000 0.806 402 L CB 1.179 43.058 42.059 -0.300 0.000 1.175 402 L HN 0.260 nan 8.230 nan 0.000 0.431 403 F N 3.860 123.777 119.950 -0.055 0.000 2.405 403 F HA 0.452 4.979 4.527 -0.001 0.000 0.355 403 F C 0.215 175.927 175.800 -0.147 0.000 1.121 403 F CA -0.344 57.587 58.000 -0.114 0.000 1.112 403 F CB 0.672 39.594 39.000 -0.130 0.000 1.126 403 F HN 0.212 nan 8.300 nan 0.000 0.481 404 L N 2.771 123.931 121.223 -0.106 0.000 2.375 404 L HA 0.601 4.941 4.340 -0.000 0.000 0.268 404 L C 0.249 177.072 176.870 -0.079 0.000 1.058 404 L CA -0.506 54.191 54.840 -0.239 0.000 0.803 404 L CB 1.760 43.721 42.059 -0.163 0.000 1.212 404 L HN 0.732 nan 8.230 nan 0.000 0.451 405 S N -2.118 113.724 115.700 0.237 0.000 2.671 405 S HA 0.298 4.768 4.470 -0.000 0.000 0.299 405 S C 0.618 175.547 174.600 0.549 0.000 1.116 405 S CA 0.010 58.453 58.200 0.404 0.000 0.912 405 S CB 1.609 65.007 63.200 0.331 0.000 1.130 405 S HN 0.730 nan 8.310 nan 0.000 0.501 406 T N -1.619 113.163 114.554 0.380 0.000 3.051 406 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 406 T C 1.340 176.116 174.700 0.125 0.000 1.127 406 T CA 1.068 63.250 62.100 0.138 0.000 1.107 406 T CB -0.913 68.051 68.868 0.159 0.000 0.898 406 T HN 1.312 nan 8.240 nan 0.000 0.517 407 V N -2.452 117.561 119.914 0.165 0.000 3.376 407 V HA 0.443 4.563 4.120 -0.000 0.000 0.313 407 V C 0.126 176.236 176.094 0.026 0.000 1.393 407 V CA -0.988 61.357 62.300 0.076 0.000 1.125 407 V CB -1.430 30.419 31.823 0.043 0.000 1.037 407 V HN 0.321 nan 8.190 nan 0.000 0.440 408 H N 2.655 121.756 119.070 0.052 0.000 2.848 408 H HA 0.552 5.108 4.556 0.000 0.000 0.317 408 H C 1.007 176.361 175.328 0.043 0.000 1.046 408 H CA 1.120 57.185 56.048 0.029 0.000 1.470 408 H CB 1.011 30.802 29.762 0.047 0.000 1.483 408 H HN 0.682 nan 8.280 nan 0.000 0.548 409 S N 1.770 117.522 115.700 0.086 0.000 2.693 409 S HA 0.105 4.575 4.470 -0.000 0.000 0.276 409 S C 0.812 175.468 174.600 0.094 0.000 1.192 409 S CA -0.857 57.385 58.200 0.070 0.000 0.994 409 S CB 1.256 64.473 63.200 0.029 0.000 1.012 409 S HN 0.580 nan 8.310 nan 0.000 0.550 410 D N 0.917 121.358 120.400 0.068 0.000 2.219 410 D HA 0.044 4.684 4.640 -0.000 0.000 0.205 410 D C 2.079 178.417 176.300 0.064 0.000 0.970 410 D CA 1.510 55.549 54.000 0.066 0.000 0.851 410 D CB -0.661 40.166 40.800 0.045 0.000 0.943 410 D HN 0.670 nan 8.370 nan 0.000 0.488 411 A N 0.940 123.791 122.820 0.052 0.000 1.898 411 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 411 A C 1.812 179.433 177.584 0.063 0.000 1.181 411 A CA 1.427 53.491 52.037 0.045 0.000 0.620 411 A CB -0.284 18.733 19.000 0.028 0.000 0.819 411 A HN 0.026 nan 8.150 nan 0.000 0.442 412 D N 0.347 120.795 120.400 0.080 0.000 2.104 412 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 412 D C 1.936 178.353 176.300 0.195 0.000 0.994 412 D CA 1.209 55.282 54.000 0.123 0.000 0.830 412 D CB -0.319 40.557 40.800 0.126 0.000 0.959 412 D HN 0.334 nan 8.370 nan 0.000 0.452 413 I N 1.062 121.747 120.570 0.193 0.000 2.163 413 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 413 I C 2.466 178.647 176.117 0.107 0.000 1.085 413 I CA 1.071 62.476 61.300 0.174 0.000 1.347 413 I CB -1.189 36.894 38.000 0.137 0.000 1.044 413 I HN 0.021 nan 8.210 nan 0.000 0.408 414 E N 1.641 121.889 120.200 0.080 0.000 2.038 414 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 414 E C 2.200 178.831 176.600 0.052 0.000 1.000 414 E CA 2.084 58.516 56.400 0.053 0.000 0.803 414 E CB -0.314 29.410 29.700 0.041 0.000 0.750 414 E HN 0.378 nan 8.360 nan 0.000 0.448 415 A N -0.485 122.372 122.820 0.061 0.000 1.972 415 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 415 A C 2.439 180.060 177.584 0.063 0.000 1.169 415 A CA 2.114 54.183 52.037 0.053 0.000 0.635 415 A CB -1.006 18.025 19.000 0.052 0.000 0.810 415 A HN 0.404 nan 8.150 nan 0.000 0.446 416 T N 0.230 114.845 114.554 0.101 0.000 2.777 416 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 416 T C 1.791 176.505 174.700 0.023 0.000 1.040 416 T CA 1.455 63.606 62.100 0.085 0.000 1.141 416 T CB -0.365 68.584 68.868 0.136 0.000 0.868 416 T HN 0.433 nan 8.240 nan 0.000 0.444 417 I N 1.398 121.983 120.570 0.025 0.000 2.226 417 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 417 I C 2.907 179.036 176.117 0.019 0.000 1.100 417 I CA 1.039 62.347 61.300 0.013 0.000 1.374 417 I CB -0.443 37.563 38.000 0.010 0.000 1.057 417 I HN 0.188 nan 8.210 nan 0.000 0.413 418 A N 0.712 123.544 122.820 0.021 0.000 1.902 418 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 418 A C 2.532 180.120 177.584 0.007 0.000 1.181 418 A CA 1.834 53.881 52.037 0.017 0.000 0.623 418 A CB -0.788 18.221 19.000 0.015 0.000 0.818 418 A HN 0.428 nan 8.150 nan 0.000 0.443 419 A N -0.229 122.590 122.820 -0.001 0.000 1.930 419 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 419 A C 2.477 180.032 177.584 -0.048 0.000 1.175 419 A CA 1.918 53.936 52.037 -0.032 0.000 0.627 419 A CB -0.916 18.062 19.000 -0.036 0.000 0.815 419 A HN 1.013 nan 8.150 nan 0.000 0.443 420 A N 0.057 122.875 122.820 -0.004 0.000 1.930 420 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 420 A C 1.948 179.595 177.584 0.106 0.000 1.175 420 A CA 2.076 54.166 52.037 0.088 0.000 0.627 420 A CB -0.465 18.617 19.000 0.137 0.000 0.815 420 A HN 0.603 nan 8.150 nan 0.000 0.443 421 E N 0.563 120.804 120.200 0.068 0.000 2.058 421 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 421 E C 1.596 178.214 176.600 0.030 0.000 0.997 421 E CA 1.846 58.303 56.400 0.096 0.000 0.801 421 E CB -0.501 29.254 29.700 0.092 0.000 0.746 421 E HN 0.618 nan 8.360 nan 0.000 0.450 422 I N 0.928 121.491 120.570 -0.012 0.000 2.252 422 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 422 I C 1.628 177.683 176.117 -0.104 0.000 1.102 422 I CA 0.575 61.837 61.300 -0.064 0.000 1.385 422 I CB -0.570 37.401 38.000 -0.049 0.000 1.064 422 I HN 0.195 nan 8.210 nan 0.000 0.414 426 K N 1.392 121.653 120.400 -0.231 0.000 2.374 426 K HA 0.466 4.786 4.320 -0.000 0.000 0.196 426 K C 1.346 177.864 176.600 -0.136 0.000 1.023 426 K CA 0.206 56.407 56.287 -0.142 0.000 1.103 426 K CB 0.027 32.464 32.500 -0.106 0.000 0.848 426 K HN 0.356 nan 8.250 nan 0.000 0.528 427 L N 0.872 121.972 121.223 -0.205 0.000 2.056 427 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 427 L C 1.012 177.740 176.870 -0.236 0.000 1.078 427 L CA 1.375 56.033 54.840 -0.304 0.000 0.749 427 L CB -0.174 41.529 42.059 -0.594 0.000 0.901 427 L HN 0.096 nan 8.230 nan 0.000 0.433 428 K N 0.000 120.299 120.400 -0.168 0.000 2.780 428 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 428 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 428 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 428 K HN 0.000 nan 8.250 nan 0.000 0.543