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_C 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 LLIKAGSGVX XXXXXDSPGV 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 0.000 175.882 176.300 -0.697 0.000 0.893 2 R CA 0.000 55.855 56.100 -0.408 0.000 0.921 2 R CB 0.000 30.064 30.300 -0.394 0.000 0.687 3 K N 2.653 122.679 120.400 -0.624 0.000 2.130 3 K HA 0.399 4.720 4.320 0.001 0.000 0.268 3 K C -0.436 175.770 176.600 -0.657 0.000 0.983 3 K CA -0.216 55.771 56.287 -0.500 0.000 0.893 3 K CB 0.810 33.174 32.500 -0.226 0.000 1.066 3 K HN 0.333 nan 8.250 nan 0.000 0.450 4 F N 0.492 120.443 119.950 0.001 0.000 2.817 4 F HA 0.126 4.654 4.527 0.000 0.000 0.319 4 F C 0.577 176.369 175.800 -0.013 0.000 1.136 4 F CA -0.495 57.504 58.000 -0.001 0.000 1.177 4 F CB 0.395 39.390 39.000 -0.007 0.000 1.088 4 F HN 0.504 nan 8.300 nan 0.000 0.520 5 D N 1.182 121.635 120.400 0.089 0.000 2.133 5 D HA -0.185 4.456 4.640 0.001 0.000 0.195 5 D C 1.979 178.292 176.300 0.021 0.000 0.997 5 D CA 1.546 55.574 54.000 0.047 0.000 0.840 5 D CB 0.004 40.810 40.800 0.010 0.000 0.947 5 D HN 0.253 nan 8.370 nan 0.000 0.452 6 K N 0.248 120.654 120.400 0.010 0.000 2.057 6 K HA 0.015 4.335 4.320 0.001 0.000 0.206 6 K C 2.332 178.881 176.600 -0.086 0.000 1.050 6 K CA 0.848 57.116 56.287 -0.032 0.000 0.935 6 K CB -0.115 32.373 32.500 -0.020 0.000 0.715 6 K HN -0.038 nan 8.250 nan 0.000 0.439 7 S N 1.459 117.152 115.700 -0.012 0.000 2.368 7 S HA -0.102 4.368 4.470 0.001 0.000 0.225 7 S C 2.000 176.557 174.600 -0.073 0.000 1.030 7 S CA 1.075 59.258 58.200 -0.029 0.000 0.999 7 S CB -0.227 63.068 63.200 0.158 0.000 0.844 7 S HN 0.188 nan 8.310 nan 0.000 0.459 8 I N 1.554 122.133 120.570 0.016 0.000 2.163 8 I HA -0.244 3.927 4.170 0.001 0.000 0.243 8 I C 2.656 178.779 176.117 0.011 0.000 1.085 8 I CA 1.255 62.586 61.300 0.050 0.000 1.347 8 I CB -0.457 37.582 38.000 0.065 0.000 1.044 8 I HN 0.267 nan 8.210 nan 0.000 0.408 9 A N 0.536 123.325 122.820 -0.051 0.000 1.933 9 A HA -0.125 4.196 4.320 0.001 0.000 0.218 9 A C 2.506 179.995 177.584 -0.158 0.000 1.175 9 A CA 1.759 53.750 52.037 -0.076 0.000 0.628 9 A CB -0.804 18.153 19.000 -0.070 0.000 0.814 9 A HN 0.439 nan 8.150 nan 0.000 0.444 10 A N -1.594 121.017 122.820 -0.348 0.000 1.969 10 A HA 0.010 4.331 4.320 0.001 0.000 0.218 10 A C 1.956 179.261 177.584 -0.465 0.000 1.169 10 A CA 1.441 53.105 52.037 -0.621 0.000 0.635 10 A CB -0.619 17.566 19.000 -1.358 0.000 0.810 10 A HN 0.543 nan 8.150 nan 0.000 0.445 11 F N 0.926 120.630 119.950 -0.409 0.000 2.234 11 F HA -0.053 4.475 4.527 0.002 0.000 0.299 11 F C 2.135 177.954 175.800 0.032 0.000 1.087 11 F CA 1.547 59.579 58.000 0.054 0.000 1.340 11 F CB -0.224 38.887 39.000 0.186 0.000 1.031 11 F HN 0.366 nan 8.300 nan 0.000 0.500 12 E N -0.134 120.045 120.200 -0.036 0.000 2.085 12 E HA -0.225 4.126 4.350 0.001 0.000 0.194 12 E C 2.125 178.653 176.600 -0.120 0.000 0.994 12 E CA 1.567 57.914 56.400 -0.088 0.000 0.801 12 E CB -0.200 29.477 29.700 -0.039 0.000 0.743 12 E HN 0.545 nan 8.360 nan 0.000 0.453 13 E N 0.392 120.535 120.200 -0.096 0.000 2.047 13 E HA -0.154 4.196 4.350 0.001 0.000 0.191 13 E C 2.174 178.734 176.600 -0.068 0.000 0.987 13 E CA 0.814 57.173 56.400 -0.069 0.000 0.799 13 E CB -0.125 29.544 29.700 -0.051 0.000 0.752 13 E HN 0.192 nan 8.360 nan 0.000 0.449 14 A N 1.532 124.321 122.820 -0.051 0.000 1.940 14 A HA -0.259 4.061 4.320 0.001 0.000 0.219 14 A C 2.029 179.515 177.584 -0.164 0.000 1.176 14 A CA 1.489 53.514 52.037 -0.019 0.000 0.631 14 A CB -0.547 18.565 19.000 0.187 0.000 0.814 14 A HN 0.208 nan 8.150 nan 0.000 0.446 15 Q N -0.662 118.928 119.800 -0.351 0.000 2.364 15 Q HA -0.135 4.206 4.340 0.001 0.000 0.209 15 Q C 0.439 176.347 176.000 -0.152 0.000 0.977 15 Q CA 1.143 56.755 55.803 -0.318 0.000 0.885 15 Q CB -0.040 28.456 28.738 -0.404 0.000 0.941 15 Q HN 0.575 nan 8.270 nan 0.000 0.464 16 D N -0.525 119.808 120.400 -0.111 0.000 2.349 16 D HA 0.149 4.789 4.640 0.001 0.000 0.214 16 D C 0.204 176.480 176.300 -0.041 0.000 1.063 16 D CA 0.363 54.325 54.000 -0.064 0.000 0.847 16 D CB 0.483 41.251 40.800 -0.052 0.000 0.933 16 D HN 0.153 nan 8.370 nan 0.000 0.513 20 G N 1.100 109.909 108.800 0.016 0.000 2.187 20 G HA2 0.072 4.033 3.960 0.001 0.000 0.261 20 G HA3 0.072 4.033 3.960 0.001 0.000 0.261 20 G C 1.011 175.958 174.900 0.078 0.000 1.000 20 G CA 1.057 46.193 45.100 0.060 0.000 0.718 20 G HN 1.811 nan 8.290 nan 0.000 0.519 21 G N -2.762 106.020 108.800 -0.031 0.000 2.153 21 G HA2 0.108 4.068 3.960 0.001 0.000 0.252 21 G HA3 0.108 4.068 3.960 0.001 0.000 0.252 21 G C 0.816 175.807 174.900 0.152 0.000 0.994 21 G CA 1.568 46.618 45.100 -0.083 0.000 0.698 21 G HN 2.398 nan 8.290 nan 0.000 0.521 22 V N -4.783 115.213 119.914 0.137 0.000 3.130 22 V HA 0.781 4.901 4.120 0.001 0.000 0.310 22 V C 0.599 176.728 176.094 0.058 0.000 1.158 22 V CA -0.763 61.614 62.300 0.127 0.000 1.029 22 V CB 1.870 33.781 31.823 0.147 0.000 1.057 22 V HN -0.089 nan 8.190 nan 0.000 0.436 23 N N 0.573 119.297 118.700 0.040 0.000 2.280 23 N HA 0.246 4.986 4.740 0.001 0.000 0.192 23 N C 0.098 175.601 175.510 -0.011 0.000 1.109 23 N CA 0.595 53.655 53.050 0.017 0.000 0.855 23 N CB 1.078 39.581 38.487 0.027 0.000 0.974 23 N HN 0.734 nan 8.380 nan 0.000 0.482 24 S N -0.337 115.348 115.700 -0.025 0.000 2.603 24 S HA 0.333 4.804 4.470 0.001 0.000 0.274 24 S C -2.124 172.417 174.600 -0.099 0.000 1.168 24 S CA -1.053 57.096 58.200 -0.085 0.000 0.963 24 S CB 1.693 64.818 63.200 -0.125 0.000 1.078 24 S HN -0.215 nan 8.310 nan 0.000 0.477 25 P HA -0.122 nan 4.420 nan 0.000 0.216 25 P C 1.490 178.721 177.300 -0.115 0.000 1.154 25 P CA 0.798 63.837 63.100 -0.101 0.000 0.865 25 P CB 0.121 31.745 31.700 -0.127 0.000 0.789 26 V N -0.011 119.761 119.914 -0.236 0.000 2.594 26 V HA -0.213 3.907 4.120 0.001 0.000 0.253 26 V C 2.126 178.144 176.094 -0.127 0.000 1.069 26 V CA 1.605 63.742 62.300 -0.272 0.000 1.082 26 V CB -0.822 30.634 31.823 -0.611 0.000 0.680 26 V HN 0.076 nan 8.190 nan 0.000 0.469 27 R N 0.118 120.596 120.500 -0.038 0.000 2.328 27 R HA 0.023 4.363 4.340 0.001 0.000 0.207 27 R C 1.991 178.453 176.300 0.270 0.000 1.056 27 R CA 0.966 57.157 56.100 0.151 0.000 1.016 27 R CB -0.373 29.999 30.300 0.120 0.000 0.872 27 R HN 0.562 nan 8.270 nan 0.000 0.471 28 A N 0.286 123.212 122.820 0.177 0.000 2.208 28 A HA 0.029 4.349 4.320 0.001 0.000 0.209 28 A C 0.257 177.972 177.584 0.219 0.000 1.161 28 A CA -0.025 52.114 52.037 0.170 0.000 0.782 28 A CB -0.281 18.833 19.000 0.189 0.000 0.816 28 A HN 0.362 nan 8.150 nan 0.000 0.477 29 F N -1.360 118.553 119.950 -0.062 0.000 3.069 29 F HA -0.304 4.223 4.527 0.000 0.000 0.285 29 F C 1.401 177.167 175.800 -0.057 0.000 0.827 29 F CA 1.202 59.162 58.000 -0.067 0.000 1.108 29 F CB -2.090 36.848 39.000 -0.103 0.000 1.252 29 F HN 0.322 nan 8.300 nan 0.000 0.483 30 K N -0.635 119.824 120.400 0.098 0.000 2.147 30 K HA -0.108 4.212 4.320 0.001 0.000 0.205 30 K C 1.931 178.565 176.600 0.056 0.000 1.049 30 K CA 1.500 57.831 56.287 0.074 0.000 0.936 30 K CB -0.248 32.292 32.500 0.066 0.000 0.722 30 K HN 0.327 nan 8.250 nan 0.000 0.446 31 S N 0.875 116.595 115.700 0.034 0.000 2.399 31 S HA -0.100 4.371 4.470 0.001 0.000 0.231 31 S C 1.940 176.581 174.600 0.068 0.000 1.022 31 S CA 1.461 59.691 58.200 0.049 0.000 0.983 31 S CB -0.104 63.115 63.200 0.031 0.000 0.803 31 S HN 0.322 nan 8.310 nan 0.000 0.480 32 V N -1.210 118.720 119.914 0.027 0.000 3.621 32 V HA 0.552 4.672 4.120 0.001 0.000 0.285 32 V C 0.923 177.056 176.094 0.066 0.000 1.346 32 V CA -0.055 62.263 62.300 0.030 0.000 1.104 32 V CB -1.322 30.412 31.823 -0.149 0.000 0.913 32 V HN 0.447 nan 8.190 nan 0.000 0.432 36 P HA 0.051 nan 4.420 nan 0.000 0.265 36 P C -0.707 176.087 177.300 -0.843 0.000 1.187 36 P CA 0.076 62.441 63.100 -1.226 0.000 0.766 36 P CB 0.612 31.785 31.700 -0.877 0.000 0.820 37 L N 3.391 123.979 121.223 -1.058 0.000 2.290 37 L HA 0.318 4.658 4.340 0.001 0.000 0.284 37 L C 0.540 177.310 176.870 -0.168 0.000 1.078 37 L CA -0.409 54.184 54.840 -0.413 0.000 0.815 37 L CB -0.068 41.717 42.059 -0.456 0.000 1.162 37 L HN 0.278 nan 8.230 nan 0.000 0.435 41 R N -0.593 119.949 120.500 0.070 0.000 2.728 41 R HA 0.794 5.134 4.340 0.001 0.000 0.274 41 R C -0.633 175.687 176.300 0.033 0.000 1.030 41 R CA -0.873 55.252 56.100 0.041 0.000 0.876 41 R CB 1.265 31.573 30.300 0.012 0.000 1.259 41 R HN 0.131 nan 8.270 nan 0.000 0.468 42 G N 0.238 109.004 108.800 -0.057 0.000 2.690 42 G HA2 0.585 4.546 3.960 0.001 0.000 0.291 42 G HA3 0.585 4.546 3.960 0.001 0.000 0.291 42 G C -1.839 173.104 174.900 0.071 0.000 1.403 42 G CA -0.722 44.258 45.100 -0.199 0.000 0.864 42 G HN 0.472 nan 8.290 nan 0.000 0.480 43 K N 0.097 120.598 120.400 0.168 0.000 2.651 43 K HA 0.606 4.926 4.320 0.001 0.000 0.259 43 K C 0.598 177.293 176.600 0.159 0.000 1.017 43 K CA 0.788 57.180 56.287 0.175 0.000 0.897 43 K CB 0.962 33.544 32.500 0.136 0.000 1.262 43 K HN 2.044 nan 8.250 nan 0.000 0.460 44 G N 2.550 111.440 108.800 0.151 0.000 2.591 44 G HA2 -0.375 3.585 3.960 0.001 0.000 0.298 44 G HA3 -0.375 3.585 3.960 0.001 0.000 0.298 44 G C 0.629 175.558 174.900 0.048 0.000 1.195 44 G CA 0.753 45.900 45.100 0.078 0.000 0.989 44 G HN 1.300 nan 8.290 nan 0.000 0.551 45 S N 0.638 116.273 115.700 -0.107 0.000 2.603 45 S HA 0.310 4.780 4.470 0.001 0.000 0.220 45 S C 0.673 175.167 174.600 -0.177 0.000 0.967 45 S CA 1.206 59.206 58.200 -0.332 0.000 0.920 45 S CB 0.176 62.908 63.200 -0.780 0.000 0.773 45 S HN 0.620 nan 8.310 nan 0.000 0.529 46 K N 1.450 121.819 120.400 -0.052 0.000 2.159 46 K HA 0.629 4.949 4.320 0.001 0.000 0.266 46 K C -1.055 175.431 176.600 -0.190 0.000 0.975 46 K CA -0.600 55.603 56.287 -0.140 0.000 0.865 46 K CB 1.968 34.373 32.500 -0.159 0.000 1.087 46 K HN 0.096 nan 8.250 nan 0.000 0.446 47 V N 3.649 123.363 119.914 -0.334 0.000 2.823 47 V HA 0.537 4.657 4.120 0.001 0.000 0.312 47 V C -1.808 174.015 176.094 -0.452 0.000 1.072 47 V CA -0.783 61.325 62.300 -0.321 0.000 0.937 47 V CB 1.485 33.238 31.823 -0.117 0.000 1.013 47 V HN 0.654 nan 8.190 nan 0.000 0.430 48 Y N 3.929 124.223 120.300 -0.010 0.000 2.350 48 Y HA 0.537 5.087 4.550 0.000 0.000 0.338 48 Y C 0.070 176.004 175.900 0.056 0.000 0.961 48 Y CA -1.090 57.030 58.100 0.035 0.000 1.100 48 Y CB 1.466 39.913 38.460 -0.023 0.000 1.179 48 Y HN 0.845 nan 8.280 nan 0.000 0.454 49 D N 1.824 122.375 120.400 0.252 0.000 2.411 49 D HA 0.084 4.724 4.640 0.001 0.000 0.251 49 D C 1.108 177.507 176.300 0.164 0.000 1.201 49 D CA -0.613 53.505 54.000 0.197 0.000 0.996 49 D CB 0.786 41.742 40.800 0.260 0.000 1.101 49 D HN 0.640 nan 8.370 nan 0.000 0.504 50 I N -3.418 117.242 120.570 0.150 0.000 3.083 50 I HA -0.034 4.136 4.170 0.001 0.000 0.273 50 I C 0.307 176.464 176.117 0.066 0.000 1.297 50 I CA 0.883 62.246 61.300 0.105 0.000 1.452 50 I CB -0.241 37.820 38.000 0.102 0.000 1.078 50 I HN 0.122 nan 8.210 nan 0.000 0.484 51 D N 1.561 122.005 120.400 0.074 0.000 2.339 51 D HA 0.138 4.779 4.640 0.001 0.000 0.217 51 D C 1.658 177.958 176.300 0.000 0.000 1.050 51 D CA 0.916 54.929 54.000 0.021 0.000 0.856 51 D CB 0.766 41.565 40.800 -0.001 0.000 0.922 51 D HN 0.650 nan 8.370 nan 0.000 0.518 52 G N 1.641 110.462 108.800 0.036 0.000 2.176 52 G HA2 -0.270 3.690 3.960 0.001 0.000 0.253 52 G HA3 -0.270 3.690 3.960 0.001 0.000 0.253 52 G C 0.088 175.004 174.900 0.028 0.000 0.979 52 G CA -0.281 44.838 45.100 0.032 0.000 0.641 52 G HN 0.323 nan 8.290 nan 0.000 0.530 53 N N 0.841 119.527 118.700 -0.023 0.000 2.513 53 N HA 0.444 5.185 4.740 0.001 0.000 0.268 53 N C -0.021 175.291 175.510 -0.331 0.000 1.180 53 N CA 0.074 52.995 53.050 -0.214 0.000 0.948 53 N CB 0.920 39.225 38.487 -0.303 0.000 1.083 53 N HN 0.504 nan 8.380 nan 0.000 0.455 54 E N 1.791 121.706 120.200 -0.475 0.000 2.204 54 E HA 0.287 4.638 4.350 0.001 0.000 0.276 54 E C -1.395 174.720 176.600 -0.807 0.000 0.974 54 E CA -0.541 55.509 56.400 -0.583 0.000 0.815 54 E CB 0.688 30.210 29.700 -0.297 0.000 1.119 54 E HN 0.457 nan 8.360 nan 0.000 0.393 55 Y N 1.870 121.982 120.300 -0.314 0.000 2.524 55 Y HA 0.388 4.938 4.550 0.001 0.000 0.347 55 Y C -0.250 175.570 175.900 -0.133 0.000 1.005 55 Y CA -0.932 57.084 58.100 -0.139 0.000 1.025 55 Y CB 1.382 39.815 38.460 -0.046 0.000 1.275 55 Y HN 0.402 nan 8.280 nan 0.000 0.460 56 I N 2.704 123.346 120.570 0.119 0.000 2.337 56 I HA 0.096 4.266 4.170 0.001 0.000 0.291 56 I C -0.273 175.888 176.117 0.072 0.000 1.046 56 I CA -0.036 61.279 61.300 0.024 0.000 1.324 56 I CB 0.368 38.407 38.000 0.065 0.000 1.409 56 I HN 0.521 nan 8.210 nan 0.000 0.494 57 D N 6.237 126.626 120.400 -0.019 0.000 2.316 57 D HA 0.100 4.740 4.640 0.001 0.000 0.245 57 D C -0.249 175.988 176.300 -0.104 0.000 1.171 57 D CA 0.091 54.142 54.000 0.086 0.000 0.856 57 D CB 0.651 41.583 40.800 0.220 0.000 1.090 57 D HN 0.345 nan 8.370 nan 0.000 0.476 58 Y N 2.206 122.567 120.300 0.102 0.000 2.584 58 Y HA 0.121 4.672 4.550 0.000 0.000 0.254 58 Y C 1.607 177.467 175.900 -0.066 0.000 1.177 58 Y CA -0.218 57.899 58.100 0.029 0.000 1.216 58 Y CB 0.753 39.195 38.460 -0.029 0.000 1.172 58 Y HN 0.259 nan 8.280 nan 0.000 0.529 59 V N -0.885 118.924 119.914 -0.175 0.000 2.581 59 V HA -0.068 4.053 4.120 0.001 0.000 0.240 59 V C 1.253 177.089 176.094 -0.431 0.000 1.054 59 V CA 0.484 62.488 62.300 -0.493 0.000 1.076 59 V CB -0.276 30.956 31.823 -0.985 0.000 0.748 59 V HN 0.356 nan 8.190 nan 0.000 0.474 60 L N 1.493 122.581 121.223 -0.225 0.000 3.660 60 L HA -0.252 4.088 4.340 0.001 0.000 0.440 60 L C 0.887 177.584 176.870 -0.287 0.000 1.262 60 L CA 0.365 55.056 54.840 -0.248 0.000 0.837 60 L CB -2.161 39.769 42.059 -0.216 0.000 1.689 60 L HN 0.537 nan 8.230 nan 0.000 0.890 61 S N -0.936 114.661 115.700 -0.172 0.000 3.521 61 S HA -0.225 4.246 4.470 0.001 0.000 0.328 61 S C 0.418 175.032 174.600 0.025 0.000 1.165 61 S CA 1.602 59.797 58.200 -0.009 0.000 0.941 61 S CB -1.136 62.090 63.200 0.043 0.000 0.951 61 S HN 0.761 nan 8.310 nan 0.000 0.539 62 W N -2.767 118.297 121.300 -0.393 0.000 3.910 62 W HA -0.105 4.555 4.660 0.001 0.000 0.355 62 W C 1.282 177.223 176.519 -0.963 0.000 1.359 62 W CA 0.755 57.736 57.345 -0.606 0.000 0.732 62 W CB -1.850 27.475 29.460 -0.224 0.000 2.472 62 W HN 1.429 nan 8.180 nan 0.000 1.296 63 G N -4.085 104.060 108.800 -1.092 0.000 2.909 63 G HA2 -0.239 3.721 3.960 0.001 0.000 0.198 63 G HA3 -0.239 3.721 3.960 0.001 0.000 0.198 63 G C -0.608 174.129 174.900 -0.272 0.000 1.124 63 G CA 0.002 44.671 45.100 -0.717 0.000 0.796 63 G HN 0.157 nan 8.290 nan 0.000 0.489 64 P HA 0.089 nan 4.420 nan 0.000 0.218 64 P C 1.134 178.376 177.300 -0.096 0.000 1.148 64 P CA 0.753 63.809 63.100 -0.073 0.000 0.822 64 P CB -0.111 31.571 31.700 -0.030 0.000 0.784 65 L N -0.461 120.671 121.223 -0.152 0.000 2.583 65 L HA 0.162 4.502 4.340 0.001 0.000 0.239 65 L C 1.648 178.430 176.870 -0.147 0.000 1.347 65 L CA -0.166 54.579 54.840 -0.158 0.000 1.246 65 L CB -0.720 41.177 42.059 -0.269 0.000 1.496 65 L HN -0.076 nan 8.230 nan 0.000 0.413 66 I N 0.113 120.580 120.570 -0.172 0.000 2.530 66 I HA -0.258 3.912 4.170 0.001 0.000 0.257 66 I C 1.646 177.607 176.117 -0.261 0.000 1.179 66 I CA 1.291 62.457 61.300 -0.224 0.000 1.440 66 I CB 0.002 37.855 38.000 -0.245 0.000 1.087 66 I HN 0.558 nan 8.210 nan 0.000 0.440 67 H N 0.223 119.323 119.070 0.049 0.000 2.505 67 H HA 0.398 4.954 4.556 0.001 0.000 0.286 67 H C 1.097 176.434 175.328 0.014 0.000 1.072 67 H CA 0.534 56.611 56.048 0.047 0.000 1.141 67 H CB -0.389 29.390 29.762 0.030 0.000 1.550 67 H HN 0.378 nan 8.280 nan 0.000 0.547 68 G N 0.980 109.795 108.800 0.024 0.000 2.645 68 G HA2 -0.249 3.712 3.960 0.001 0.000 0.239 68 G HA3 -0.249 3.712 3.960 0.001 0.000 0.239 68 G C -0.493 174.349 174.900 -0.097 0.000 1.331 68 G CA -0.630 44.430 45.100 -0.066 0.000 0.890 68 G HN 0.526 nan 8.290 nan 0.000 0.572 69 H N 0.375 119.474 119.070 0.049 0.000 2.582 69 H HA 0.478 5.035 4.556 0.000 0.000 0.345 69 H C 1.209 176.575 175.328 0.064 0.000 1.104 69 H CA 0.711 56.795 56.048 0.061 0.000 1.390 69 H CB 1.004 30.808 29.762 0.069 0.000 1.461 69 H HN 2.022 nan 8.280 nan 0.000 0.551 70 A N 3.345 126.274 122.820 0.183 0.000 2.466 70 A HA -0.296 4.024 4.320 0.001 0.000 0.295 70 A C 0.559 178.198 177.584 0.091 0.000 1.465 70 A CA 0.938 53.048 52.037 0.122 0.000 0.744 70 A CB -2.322 16.746 19.000 0.113 0.000 1.098 70 A HN 0.830 nan 8.150 nan 0.000 0.402 71 N N 0.469 119.219 118.700 0.084 0.000 2.447 71 N HA 0.220 4.960 4.740 0.001 0.000 0.263 71 N C 0.852 176.383 175.510 0.034 0.000 1.226 71 N CA 0.453 53.537 53.050 0.057 0.000 0.906 71 N CB 0.459 38.982 38.487 0.061 0.000 1.060 71 N HN 0.365 nan 8.380 nan 0.000 0.468 72 D N 2.913 123.325 120.400 0.020 0.000 2.116 72 D HA -0.190 4.450 4.640 0.001 0.000 0.193 72 D C 1.499 177.806 176.300 0.011 0.000 0.998 72 D CA 1.432 55.441 54.000 0.016 0.000 0.836 72 D CB 0.056 40.861 40.800 0.009 0.000 0.951 72 D HN 0.604 nan 8.370 nan 0.000 0.449 73 R N 0.157 120.654 120.500 -0.005 0.000 2.081 73 R HA -0.073 4.268 4.340 0.001 0.000 0.235 73 R C 2.448 178.759 176.300 0.017 0.000 1.131 73 R CA 0.692 56.790 56.100 -0.002 0.000 0.960 73 R CB -0.336 29.945 30.300 -0.032 0.000 0.856 73 R HN 0.097 nan 8.270 nan 0.000 0.436 74 V N 0.401 120.327 119.914 0.020 0.000 2.307 74 V HA -0.207 3.914 4.120 0.001 0.000 0.245 74 V C 2.348 178.470 176.094 0.047 0.000 1.045 74 V CA 1.536 63.863 62.300 0.044 0.000 1.024 74 V CB -0.305 31.554 31.823 0.060 0.000 0.651 74 V HN 0.122 nan 8.190 nan 0.000 0.449 75 V N -0.290 119.650 119.914 0.043 0.000 2.332 75 V HA -0.228 3.893 4.120 0.001 0.000 0.248 75 V C 2.634 178.750 176.094 0.037 0.000 1.055 75 V CA 1.904 64.230 62.300 0.043 0.000 1.038 75 V CB -0.621 31.227 31.823 0.042 0.000 0.651 75 V HN 0.535 nan 8.190 nan 0.000 0.450 76 E N 0.204 120.423 120.200 0.032 0.000 2.077 76 E HA -0.169 4.182 4.350 0.001 0.000 0.193 76 E C 2.371 178.992 176.600 0.035 0.000 0.989 76 E CA 1.520 57.938 56.400 0.030 0.000 0.800 76 E CB -0.491 29.223 29.700 0.025 0.000 0.746 76 E HN 0.574 nan 8.360 nan 0.000 0.452 77 A N 1.075 123.921 122.820 0.042 0.000 1.902 77 A HA -0.128 4.192 4.320 0.001 0.000 0.217 77 A C 2.397 180.009 177.584 0.047 0.000 1.181 77 A CA 0.997 53.064 52.037 0.050 0.000 0.623 77 A CB -0.658 18.383 19.000 0.068 0.000 0.818 77 A HN 0.172 nan 8.150 nan 0.000 0.443 78 L N -0.785 120.465 121.223 0.046 0.000 2.017 78 L HA -0.218 4.122 4.340 0.001 0.000 0.208 78 L C 2.608 179.499 176.870 0.035 0.000 1.073 78 L CA 1.835 56.700 54.840 0.041 0.000 0.745 78 L CB -0.473 41.611 42.059 0.042 0.000 0.894 78 L HN 0.342 nan 8.230 nan 0.000 0.432 79 K N 0.028 120.448 120.400 0.033 0.000 2.063 79 K HA -0.177 4.143 4.320 0.001 0.000 0.208 79 K C 2.225 178.842 176.600 0.029 0.000 1.048 79 K CA 1.513 57.817 56.287 0.028 0.000 0.928 79 K CB -0.308 32.208 32.500 0.026 0.000 0.713 79 K HN 0.301 nan 8.250 nan 0.000 0.442 80 A N 0.790 123.629 122.820 0.032 0.000 1.898 80 A HA -0.107 4.213 4.320 0.001 0.000 0.216 80 A C 2.349 179.956 177.584 0.040 0.000 1.181 80 A CA 1.355 53.412 52.037 0.033 0.000 0.620 80 A CB -0.529 18.490 19.000 0.032 0.000 0.819 80 A HN 0.077 nan 8.150 nan 0.000 0.442 81 V N -0.185 119.755 119.914 0.043 0.000 2.379 81 V HA -0.188 3.932 4.120 0.001 0.000 0.245 81 V C 3.050 179.168 176.094 0.040 0.000 1.044 81 V CA 1.713 64.044 62.300 0.052 0.000 1.036 81 V CB -1.239 30.616 31.823 0.053 0.000 0.664 81 V HN 0.599 nan 8.190 nan 0.000 0.453 82 A N -0.135 122.700 122.820 0.025 0.000 1.917 82 A HA -0.290 4.030 4.320 0.001 0.000 0.219 82 A C 2.151 179.745 177.584 0.017 0.000 1.182 82 A CA 2.110 54.154 52.037 0.012 0.000 0.633 82 A CB -0.551 18.457 19.000 0.013 0.000 0.819 82 A HN 0.630 nan 8.150 nan 0.000 0.448 83 E N -0.837 119.379 120.200 0.027 0.000 2.204 83 E HA -0.172 4.179 4.350 0.001 0.000 0.195 83 E C 2.010 178.637 176.600 0.046 0.000 0.990 83 E CA 1.082 57.501 56.400 0.031 0.000 0.821 83 E CB -0.107 29.611 29.700 0.030 0.000 0.750 83 E HN 0.570 nan 8.360 nan 0.000 0.477 84 R N -0.481 120.059 120.500 0.066 0.000 2.312 84 R HA 0.170 4.510 4.340 0.001 0.000 0.205 84 R C 0.119 176.528 176.300 0.182 0.000 0.904 84 R CA 0.408 56.578 56.100 0.116 0.000 1.052 84 R CB 1.201 31.576 30.300 0.125 0.000 1.014 84 R HN 0.082 nan 8.270 nan 0.000 0.503 85 G N 0.558 109.394 108.800 0.060 0.000 3.363 85 G HA2 -0.197 3.763 3.960 0.001 0.000 0.685 85 G HA3 -0.197 3.763 3.960 0.001 0.000 0.685 85 G C 0.405 175.144 174.900 -0.268 0.000 1.199 85 G CA -0.215 44.812 45.100 -0.121 0.000 0.946 85 G HN 0.117 nan 8.290 nan 0.000 0.558 86 T N -1.812 112.575 114.554 -0.277 0.000 3.043 86 T HA 0.532 4.882 4.350 0.001 0.000 0.263 86 T C 1.112 175.637 174.700 -0.292 0.000 1.094 86 T CA 1.407 63.385 62.100 -0.205 0.000 1.127 86 T CB 0.344 69.143 68.868 -0.115 0.000 0.905 86 T HN 1.889 nan 8.240 nan 0.000 0.490 87 S N -1.126 114.242 115.700 -0.553 0.000 2.543 87 S HA 0.600 5.070 4.470 0.001 0.000 0.273 87 S C -1.151 173.043 174.600 -0.677 0.000 1.152 87 S CA -0.815 57.126 58.200 -0.432 0.000 0.910 87 S CB 0.831 63.915 63.200 -0.195 0.000 1.105 87 S HN 0.142 nan 8.310 nan 0.000 0.465 88 F N 2.098 122.055 119.950 0.011 0.000 2.711 88 F HA 0.407 4.935 4.527 0.001 0.000 0.296 88 F C 2.015 177.821 175.800 0.011 0.000 1.096 88 F CA 0.310 58.316 58.000 0.009 0.000 1.280 88 F CB 0.214 39.218 39.000 0.006 0.000 1.060 88 F HN 0.914 nan 8.300 nan 0.000 0.608 89 G N 1.066 109.955 108.800 0.147 0.000 2.153 89 G HA2 -0.005 3.955 3.960 0.001 0.000 0.252 89 G HA3 -0.005 3.955 3.960 0.001 0.000 0.252 89 G C 0.079 175.040 174.900 0.101 0.000 0.994 89 G CA 0.229 45.388 45.100 0.099 0.000 0.698 89 G HN 0.795 nan 8.290 nan 0.000 0.521 90 A N -0.860 122.039 122.820 0.131 0.000 2.556 90 A HA 0.911 5.231 4.320 0.001 0.000 0.294 90 A C -2.615 175.010 177.584 0.068 0.000 1.091 90 A CA -1.106 50.978 52.037 0.079 0.000 0.704 90 A CB 1.137 20.172 19.000 0.058 0.000 1.300 90 A HN 0.145 nan 8.150 nan 0.000 0.406 91 P HA 0.384 nan 4.420 nan 0.000 0.269 91 P C -0.166 177.133 177.300 -0.003 0.000 1.215 91 P CA 0.222 63.331 63.100 0.016 0.000 0.780 91 P CB 0.672 32.371 31.700 -0.002 0.000 0.898 92 T N -2.759 111.799 114.554 0.007 0.000 2.916 92 T HA 0.341 4.692 4.350 0.001 0.000 0.292 92 T C 0.751 175.437 174.700 -0.023 0.000 1.055 92 T CA -0.756 61.336 62.100 -0.013 0.000 1.009 92 T CB 1.722 70.620 68.868 0.051 0.000 1.118 92 T HN 0.290 nan 8.240 nan 0.000 0.497 93 E N 0.235 120.409 120.200 -0.043 0.000 2.152 93 E HA -0.009 4.342 4.350 0.001 0.000 0.192 93 E C 1.751 178.317 176.600 -0.056 0.000 0.983 93 E CA 0.526 56.897 56.400 -0.049 0.000 0.818 93 E CB -0.086 29.578 29.700 -0.059 0.000 0.758 93 E HN 0.664 nan 8.360 nan 0.000 0.467 94 I N 1.479 122.020 120.570 -0.049 0.000 2.361 94 I HA -0.292 3.878 4.170 0.001 0.000 0.251 94 I C 1.953 178.047 176.117 -0.040 0.000 1.133 94 I CA 1.363 62.625 61.300 -0.064 0.000 1.413 94 I CB 0.101 38.081 38.000 -0.033 0.000 1.073 94 I HN 0.092 nan 8.210 nan 0.000 0.424 95 E N 0.427 120.622 120.200 -0.010 0.000 2.077 95 E HA -0.234 4.116 4.350 0.001 0.000 0.193 95 E C 1.804 178.399 176.600 -0.009 0.000 0.989 95 E CA 1.368 57.769 56.400 0.001 0.000 0.800 95 E CB -0.081 29.624 29.700 0.009 0.000 0.746 95 E HN 0.534 nan 8.360 nan 0.000 0.452 96 N N 0.802 119.490 118.700 -0.021 0.000 2.142 96 N HA -0.159 4.582 4.740 0.001 0.000 0.186 96 N C 1.572 177.068 175.510 -0.023 0.000 1.023 96 N CA 0.939 53.976 53.050 -0.021 0.000 0.852 96 N CB -0.184 38.286 38.487 -0.028 0.000 0.998 96 N HN 0.087 nan 8.380 nan 0.000 0.424 97 K N 0.359 120.723 120.400 -0.060 0.000 2.026 97 K HA -0.091 4.229 4.320 0.001 0.000 0.208 97 K C 1.899 178.508 176.600 0.014 0.000 1.048 97 K CA 0.877 57.104 56.287 -0.101 0.000 0.929 97 K CB -0.207 32.112 32.500 -0.301 0.000 0.713 97 K HN 0.010 nan 8.250 nan 0.000 0.439 98 L N 0.914 122.163 121.223 0.044 0.000 2.056 98 L HA -0.038 4.302 4.340 0.001 0.000 0.207 98 L C 2.185 179.105 176.870 0.083 0.000 1.078 98 L CA 1.977 56.898 54.840 0.136 0.000 0.749 98 L CB -0.751 41.373 42.059 0.108 0.000 0.901 98 L HN 0.244 nan 8.230 nan 0.000 0.433 99 A N -0.434 122.412 122.820 0.043 0.000 1.892 99 A HA -0.326 3.994 4.320 0.001 0.000 0.218 99 A C 2.459 180.066 177.584 0.039 0.000 1.188 99 A CA 2.259 54.313 52.037 0.028 0.000 0.631 99 A CB -0.696 18.306 19.000 0.004 0.000 0.822 99 A HN 0.497 nan 8.150 nan 0.000 0.447 100 K N -0.983 119.443 120.400 0.043 0.000 2.057 100 K HA -0.144 4.176 4.320 0.001 0.000 0.207 100 K C 1.886 178.529 176.600 0.072 0.000 1.049 100 K CA 1.552 57.869 56.287 0.050 0.000 0.931 100 K CB -0.289 32.239 32.500 0.046 0.000 0.714 100 K HN 0.340 nan 8.250 nan 0.000 0.440 101 L N 0.538 121.823 121.223 0.104 0.000 2.056 101 L HA -0.122 4.219 4.340 0.001 0.000 0.207 101 L C 1.928 178.833 176.870 0.059 0.000 1.078 101 L CA 1.404 56.300 54.840 0.093 0.000 0.749 101 L CB -0.344 41.788 42.059 0.122 0.000 0.901 101 L HN 0.008 nan 8.230 nan 0.000 0.433 102 V N -0.190 119.763 119.914 0.066 0.000 2.295 102 V HA -0.306 3.815 4.120 0.001 0.000 0.246 102 V C 2.507 178.665 176.094 0.107 0.000 1.049 102 V CA 2.195 64.564 62.300 0.115 0.000 1.024 102 V CB -0.484 31.414 31.823 0.125 0.000 0.648 102 V HN 0.410 nan 8.190 nan 0.000 0.447 103 I N 0.065 120.674 120.570 0.065 0.000 2.208 103 I HA -0.289 3.882 4.170 0.001 0.000 0.245 103 I C 2.615 178.757 176.117 0.041 0.000 1.097 103 I CA 2.092 63.417 61.300 0.041 0.000 1.363 103 I CB -0.320 37.695 38.000 0.024 0.000 1.051 103 I HN 0.445 nan 8.210 nan 0.000 0.413 104 E N 0.856 121.085 120.200 0.049 0.000 2.107 104 E HA -0.256 4.094 4.350 0.001 0.000 0.191 104 E C 2.281 178.904 176.600 0.039 0.000 0.982 104 E CA 0.931 57.360 56.400 0.048 0.000 0.809 104 E CB 0.110 29.846 29.700 0.059 0.000 0.756 104 E HN 0.183 nan 8.360 nan 0.000 0.459 105 R N 0.109 120.632 120.500 0.038 0.000 2.119 105 R HA 0.062 4.403 4.340 0.001 0.000 0.222 105 R C 0.015 176.313 176.300 -0.003 0.000 1.088 105 R CA 0.578 56.673 56.100 -0.008 0.000 0.984 105 R CB 0.322 30.658 30.300 0.061 0.000 0.884 105 R HN -0.032 nan 8.270 nan 0.000 0.447 106 V N 2.503 122.440 119.914 0.039 0.000 2.328 106 V HA 0.250 4.371 4.120 0.001 0.000 0.278 106 V C -1.754 174.335 176.094 -0.008 0.000 1.021 106 V CA -1.736 60.557 62.300 -0.012 0.000 0.838 106 V CB 1.492 33.308 31.823 -0.012 0.000 0.999 106 V HN 0.124 nan 8.190 nan 0.000 0.447 107 P HA -0.233 nan 4.420 nan 0.000 0.214 107 P C 1.919 179.205 177.300 -0.024 0.000 1.172 107 P CA 2.213 65.306 63.100 -0.011 0.000 0.925 107 P CB 0.055 31.751 31.700 -0.007 0.000 0.793 108 S N -1.193 114.480 115.700 -0.044 0.000 2.442 108 S HA -0.083 4.388 4.470 0.001 0.000 0.236 108 S C 1.007 175.578 174.600 -0.048 0.000 1.007 108 S CA 0.536 58.697 58.200 -0.064 0.000 0.965 108 S CB -1.335 61.800 63.200 -0.108 0.000 0.773 108 S HN 0.049 nan 8.310 nan 0.000 0.504 109 I N 2.190 122.744 120.570 -0.028 0.000 2.436 109 I HA 0.168 4.339 4.170 0.001 0.000 0.289 109 I C 1.068 177.174 176.117 -0.018 0.000 1.083 109 I CA 0.011 61.299 61.300 -0.020 0.000 1.372 109 I CB 0.862 38.864 38.000 0.003 0.000 1.408 109 I HN 0.304 nan 8.210 nan 0.000 0.516 110 E N 5.544 125.726 120.200 -0.030 0.000 2.290 110 E HA 0.266 4.616 4.350 0.001 0.000 0.199 110 E C -0.038 176.544 176.600 -0.029 0.000 0.912 110 E CA 0.340 56.725 56.400 -0.025 0.000 0.924 110 E CB 0.946 30.628 29.700 -0.030 0.000 0.901 110 E HN 0.391 nan 8.360 nan 0.000 0.487 111 I N 1.587 122.130 120.570 -0.045 0.000 2.545 111 I HA 0.361 4.532 4.170 0.001 0.000 0.292 111 I C -0.616 175.448 176.117 -0.089 0.000 1.040 111 I CA -0.814 60.450 61.300 -0.060 0.000 1.068 111 I CB 2.039 40.002 38.000 -0.063 0.000 1.251 111 I HN -0.159 nan 8.210 nan 0.000 0.424 112 V N 6.433 126.285 119.914 -0.104 0.000 2.914 112 V HA 0.759 4.879 4.120 0.001 0.000 0.314 112 V C -0.675 175.288 176.094 -0.218 0.000 1.084 112 V CA -0.414 61.800 62.300 -0.144 0.000 0.963 112 V CB 2.934 34.720 31.823 -0.062 0.000 1.025 112 V HN 0.936 nan 8.190 nan 0.000 0.432 116 N N 0.813 119.549 118.700 0.060 0.000 2.299 116 N HA 0.463 5.203 4.740 0.001 0.000 0.187 116 N C 0.177 175.720 175.510 0.055 0.000 1.099 116 N CA 0.687 53.769 53.050 0.053 0.000 0.867 116 N CB 0.475 38.990 38.487 0.046 0.000 0.974 116 N HN 1.111 nan 8.380 nan 0.000 0.477 117 S N -2.938 112.794 115.700 0.054 0.000 2.636 117 S HA 0.486 4.956 4.470 0.001 0.000 0.268 117 S C 0.855 175.482 174.600 0.044 0.000 1.159 117 S CA -0.581 57.650 58.200 0.052 0.000 0.815 117 S CB 0.804 64.031 63.200 0.045 0.000 1.130 117 S HN -0.024 nan 8.310 nan 0.000 0.471 118 G N 0.693 109.520 108.800 0.044 0.000 2.408 118 G HA2 -0.026 3.935 3.960 0.001 0.000 0.217 118 G HA3 -0.026 3.935 3.960 0.001 0.000 0.217 118 G C 1.086 175.966 174.900 -0.034 0.000 1.150 118 G CA 1.527 46.644 45.100 0.029 0.000 0.776 118 G HN 0.782 nan 8.290 nan 0.000 0.542 119 T N 0.922 115.431 114.554 -0.075 0.000 2.684 119 T HA -0.103 4.248 4.350 0.001 0.000 0.267 119 T C 2.187 176.788 174.700 -0.164 0.000 1.036 119 T CA 1.598 63.585 62.100 -0.188 0.000 1.148 119 T CB -0.191 68.479 68.868 -0.330 0.000 0.863 119 T HN 0.464 nan 8.240 nan 0.000 0.436 120 E N 0.739 120.881 120.200 -0.098 0.000 2.106 120 E HA -0.029 4.321 4.350 0.001 0.000 0.192 120 E C 2.542 179.086 176.600 -0.093 0.000 0.984 120 E CA 0.839 57.192 56.400 -0.078 0.000 0.806 120 E CB -0.175 29.516 29.700 -0.014 0.000 0.750 120 E HN 0.479 nan 8.360 nan 0.000 0.458 121 A N 1.533 124.329 122.820 -0.040 0.000 1.873 121 A HA -0.112 4.208 4.320 0.001 0.000 0.215 121 A C 1.911 179.405 177.584 -0.149 0.000 1.186 121 A CA 1.573 53.600 52.037 -0.016 0.000 0.616 121 A CB -0.987 18.067 19.000 0.090 0.000 0.823 121 A HN 0.393 nan 8.150 nan 0.000 0.442 125 A N 1.935 124.429 122.820 -0.543 0.000 1.933 125 A HA 0.132 4.452 4.320 0.001 0.000 0.218 125 A C 1.881 179.371 177.584 -0.157 0.000 1.175 125 A CA 1.320 53.186 52.037 -0.286 0.000 0.628 125 A CB -0.785 18.122 19.000 -0.156 0.000 0.814 125 A HN 0.443 nan 8.150 nan 0.000 0.444 126 L N -1.236 119.893 121.223 -0.157 0.000 2.056 126 L HA -0.152 4.189 4.340 0.001 0.000 0.207 126 L C 2.799 179.623 176.870 -0.077 0.000 1.078 126 L CA 1.722 56.499 54.840 -0.104 0.000 0.749 126 L CB -0.544 41.450 42.059 -0.108 0.000 0.901 126 L HN 0.461 nan 8.230 nan 0.000 0.433 127 R N 0.372 120.816 120.500 -0.093 0.000 2.081 127 R HA -0.214 4.127 4.340 0.001 0.000 0.235 127 R C 2.350 178.640 176.300 -0.016 0.000 1.131 127 R CA 1.446 57.515 56.100 -0.051 0.000 0.960 127 R CB -0.231 30.036 30.300 -0.056 0.000 0.856 127 R HN 0.179 nan 8.270 nan 0.000 0.436 128 L N 0.759 121.964 121.223 -0.030 0.000 2.017 128 L HA -0.074 4.267 4.340 0.001 0.000 0.208 128 L C 2.283 179.192 176.870 0.066 0.000 1.073 128 L CA 2.233 57.093 54.840 0.033 0.000 0.745 128 L CB -0.889 41.193 42.059 0.040 0.000 0.894 128 L HN 0.243 nan 8.230 nan 0.000 0.432 129 A N -0.388 122.451 122.820 0.031 0.000 1.883 129 A HA -0.242 4.078 4.320 0.001 0.000 0.217 129 A C 2.426 180.064 177.584 0.091 0.000 1.186 129 A CA 1.948 54.024 52.037 0.066 0.000 0.624 129 A CB -0.587 18.427 19.000 0.024 0.000 0.822 129 A HN 0.517 nan 8.150 nan 0.000 0.444 130 R N -1.043 119.482 120.500 0.040 0.000 2.083 130 R HA -0.122 4.219 4.340 0.001 0.000 0.237 130 R C 2.415 178.741 176.300 0.043 0.000 1.137 130 R CA 1.308 57.424 56.100 0.027 0.000 0.951 130 R CB -0.688 29.610 30.300 -0.003 0.000 0.851 130 R HN 0.544 nan 8.270 nan 0.000 0.434 131 G N -0.237 108.599 108.800 0.060 0.000 2.402 131 G HA2 -0.310 3.650 3.960 0.001 0.000 0.216 131 G HA3 -0.310 3.650 3.960 0.001 0.000 0.216 131 G C 1.246 176.199 174.900 0.089 0.000 1.162 131 G CA 0.499 45.638 45.100 0.065 0.000 0.777 131 G HN 0.339 nan 8.290 nan 0.000 0.539 132 Y N 2.230 122.535 120.300 0.008 0.000 2.200 132 Y HA -0.152 4.399 4.550 0.000 0.000 0.290 132 Y C 3.134 179.039 175.900 0.008 0.000 1.137 132 Y CA 2.387 60.494 58.100 0.011 0.000 1.163 132 Y CB -0.261 38.207 38.460 0.013 0.000 0.988 132 Y HN 0.270 nan 8.280 nan 0.000 0.518 133 T N -3.550 111.035 114.554 0.052 0.000 3.054 133 T HA 0.202 4.552 4.350 0.001 0.000 0.259 133 T C 1.650 176.321 174.700 -0.047 0.000 1.092 133 T CA 0.627 62.714 62.100 -0.021 0.000 1.121 133 T CB -0.553 68.361 68.868 0.076 0.000 0.912 133 T HN 0.691 nan 8.240 nan 0.000 0.489 134 G N 1.744 110.527 108.800 -0.028 0.000 2.176 134 G HA2 -0.239 3.722 3.960 0.001 0.000 0.252 134 G HA3 -0.239 3.722 3.960 0.001 0.000 0.252 134 G C -0.035 174.855 174.900 -0.018 0.000 1.024 134 G CA 0.035 45.118 45.100 -0.027 0.000 0.755 134 G HN 0.748 nan 8.290 nan 0.000 0.507 135 R N -1.379 119.116 120.500 -0.008 0.000 2.854 135 R HA 0.569 4.910 4.340 0.001 0.000 0.271 135 R C 0.949 177.233 176.300 -0.026 0.000 0.996 135 R CA -0.447 55.644 56.100 -0.016 0.000 0.961 135 R CB 0.912 31.208 30.300 -0.007 0.000 1.182 135 R HN 0.170 nan 8.270 nan 0.000 0.479 136 N N 0.239 118.912 118.700 -0.045 0.000 2.439 136 N HA 0.002 4.743 4.740 0.001 0.000 0.176 136 N C -0.491 174.970 175.510 -0.082 0.000 1.029 136 N CA 0.439 53.453 53.050 -0.059 0.000 0.886 136 N CB 0.406 38.853 38.487 -0.066 0.000 1.057 136 N HN 0.178 nan 8.380 nan 0.000 0.437 137 K N 1.247 121.583 120.400 -0.107 0.000 2.144 137 K HA 0.397 4.717 4.320 0.001 0.000 0.270 137 K C -0.639 175.886 176.600 -0.126 0.000 1.005 137 K CA -0.498 55.701 56.287 -0.146 0.000 0.932 137 K CB 1.554 33.921 32.500 -0.222 0.000 1.021 137 K HN 0.060 nan 8.250 nan 0.000 0.462 138 I N -0.649 119.842 120.570 -0.132 0.000 2.689 138 I HA 0.509 4.680 4.170 0.001 0.000 0.299 138 I C -1.251 174.782 176.117 -0.139 0.000 1.059 138 I CA -0.960 60.273 61.300 -0.111 0.000 1.055 138 I CB 1.512 39.456 38.000 -0.094 0.000 1.243 138 I HN 0.520 nan 8.210 nan 0.000 0.425 139 L N 5.847 126.994 121.223 -0.127 0.000 2.322 139 L HA 0.712 5.053 4.340 0.001 0.000 0.281 139 L C -0.609 176.125 176.870 -0.228 0.000 1.014 139 L CA -0.289 54.445 54.840 -0.177 0.000 0.815 139 L CB 1.058 43.029 42.059 -0.147 0.000 1.247 139 L HN 0.986 nan 8.230 nan 0.000 0.421 140 K N 2.545 122.768 120.400 -0.294 0.000 2.439 140 K HA 0.601 4.921 4.320 0.001 0.000 0.260 140 K C -1.597 174.736 176.600 -0.444 0.000 1.032 140 K CA -0.840 55.298 56.287 -0.249 0.000 0.882 140 K CB 1.567 34.068 32.500 0.002 0.000 1.420 140 K HN 0.272 nan 8.250 nan 0.000 0.455 141 F N 0.863 120.963 119.950 0.250 0.000 2.458 141 F HA 0.448 4.976 4.527 0.001 0.000 0.330 141 F C 0.326 176.210 175.800 0.139 0.000 1.082 141 F CA -1.091 57.054 58.000 0.241 0.000 0.995 141 F CB 1.213 40.458 39.000 0.409 0.000 1.170 141 F HN 0.279 nan 8.300 nan 0.000 0.478 142 I N 2.276 123.010 120.570 0.273 0.000 2.618 142 I HA 0.229 4.399 4.170 0.001 0.000 0.284 142 I C 1.145 177.259 176.117 -0.005 0.000 1.146 142 I CA 0.782 62.156 61.300 0.123 0.000 1.425 142 I CB -0.039 38.059 38.000 0.163 0.000 1.383 142 I HN 0.928 nan 8.210 nan 0.000 0.562 143 G N 3.977 112.599 108.800 -0.297 0.000 2.159 143 G HA2 -0.231 3.729 3.960 0.001 0.000 0.256 143 G HA3 -0.231 3.729 3.960 0.001 0.000 0.256 143 G C 0.024 174.662 174.900 -0.437 0.000 0.977 143 G CA -0.311 44.304 45.100 -0.809 0.000 0.652 143 G HN 0.624 nan 8.290 nan 0.000 0.531 144 C N 0.125 119.297 119.300 -0.212 0.000 2.329 144 C HA 0.682 5.142 4.460 0.001 0.000 0.329 144 C C 0.029 174.847 174.990 -0.287 0.000 1.275 144 C CA -1.040 57.849 59.018 -0.214 0.000 1.726 144 C CB 0.454 28.165 27.740 -0.049 0.000 2.291 144 C HN 0.397 nan 8.230 nan 0.000 0.514 145 Y N 2.952 122.965 120.300 -0.478 0.000 2.335 145 Y HA 0.424 4.974 4.550 0.000 0.000 0.338 145 Y C 0.865 176.464 175.900 -0.502 0.000 0.977 145 Y CA -0.185 57.685 58.100 -0.383 0.000 1.114 145 Y CB 0.457 38.783 38.460 -0.222 0.000 1.182 145 Y HN 0.777 nan 8.280 nan 0.000 0.463 146 H N 4.129 122.837 119.070 -0.604 0.000 2.785 146 H HA 0.411 4.967 4.556 0.000 0.000 0.268 146 H C 0.711 175.655 175.328 -0.639 0.000 1.153 146 H CA 0.362 56.138 56.048 -0.453 0.000 1.111 146 H CB 0.548 30.180 29.762 -0.217 0.000 1.633 146 H HN 0.903 nan 8.280 nan 0.000 0.576 147 G N 1.384 109.427 108.800 -1.262 0.000 2.525 147 G HA2 -0.204 3.757 3.960 0.001 0.000 0.685 147 G HA3 -0.204 3.757 3.960 0.001 0.000 0.685 147 G C 0.123 174.772 174.900 -0.417 0.000 1.290 147 G CA -0.347 44.310 45.100 -0.739 0.000 0.915 147 G HN 0.547 nan 8.290 nan 0.000 0.548 148 H N -0.019 119.000 119.070 -0.085 0.000 2.538 148 H HA 0.398 4.954 4.556 0.001 0.000 0.286 148 H C 1.097 176.417 175.328 -0.014 0.000 1.035 148 H CA 0.447 56.505 56.048 0.016 0.000 1.169 148 H CB -0.323 29.493 29.762 0.090 0.000 1.417 148 H HN 1.023 nan 8.280 nan 0.000 0.567 149 G N 1.051 109.744 108.800 -0.178 0.000 2.432 149 G HA2 -0.100 3.861 3.960 0.001 0.000 0.239 149 G HA3 -0.100 3.861 3.960 0.001 0.000 0.239 149 G C 0.203 175.085 174.900 -0.031 0.000 1.291 149 G CA -0.191 44.843 45.100 -0.110 0.000 0.863 149 G HN 0.196 nan 8.290 nan 0.000 0.560 150 D N 1.241 121.637 120.400 -0.008 0.000 2.123 150 D HA -0.128 4.513 4.640 0.001 0.000 0.196 150 D C 2.726 179.019 176.300 -0.012 0.000 0.992 150 D CA 1.610 55.613 54.000 0.005 0.000 0.833 150 D CB -0.037 40.764 40.800 0.003 0.000 0.954 150 D HN 0.345 nan 8.370 nan 0.000 0.455 151 S N -0.218 115.463 115.700 -0.031 0.000 2.419 151 S HA -0.086 4.384 4.470 0.001 0.000 0.235 151 S C 1.881 176.461 174.600 -0.034 0.000 1.019 151 S CA 0.580 58.754 58.200 -0.042 0.000 0.982 151 S CB -0.044 63.121 63.200 -0.059 0.000 0.789 151 S HN 0.272 nan 8.310 nan 0.000 0.490 152 L N 0.273 121.481 121.223 -0.025 0.000 2.585 152 L HA 0.274 4.615 4.340 0.001 0.000 0.226 152 L C 1.259 178.144 176.870 0.025 0.000 1.113 152 L CA 0.183 55.025 54.840 0.003 0.000 0.876 152 L CB -0.092 41.959 42.059 -0.012 0.000 1.072 152 L HN 0.215 nan 8.230 nan 0.000 0.468 153 L N 0.434 121.673 121.223 0.026 0.000 2.650 153 L HA 0.068 4.408 4.340 0.001 0.000 0.235 153 L C 0.170 177.059 176.870 0.032 0.000 1.149 153 L CA 0.182 55.053 54.840 0.051 0.000 0.887 153 L CB -0.024 42.073 42.059 0.063 0.000 1.021 153 L HN 0.194 nan 8.230 nan 0.000 0.441 154 I N 0.745 121.325 120.570 0.018 0.000 2.325 154 I HA 0.089 4.259 4.170 0.001 0.000 0.291 154 I C 0.397 176.519 176.117 0.007 0.000 1.019 154 I CA -0.303 61.000 61.300 0.007 0.000 1.302 154 I CB 0.764 38.759 38.000 -0.008 0.000 1.401 154 I HN 0.050 nan 8.210 nan 0.000 0.485 155 K N 4.120 124.521 120.400 0.002 0.000 3.148 155 K HA -0.236 4.084 4.320 0.001 0.000 0.267 155 K C 0.655 177.222 176.600 -0.054 0.000 0.996 155 K CA 0.744 57.026 56.287 -0.008 0.000 0.737 155 K CB -1.442 31.068 32.500 0.016 0.000 1.308 155 K HN 0.822 nan 8.250 nan 0.000 0.470 156 A N 0.163 122.953 122.820 -0.050 0.000 2.278 156 A HA 0.391 4.712 4.320 0.001 0.000 0.212 156 A C 1.291 178.757 177.584 -0.197 0.000 1.213 156 A CA 1.294 53.297 52.037 -0.058 0.000 0.840 156 A CB -0.019 19.036 19.000 0.092 0.000 0.866 156 A HN 1.078 nan 8.150 nan 0.000 0.489 157 G N -0.491 108.113 108.800 -0.328 0.000 2.593 157 G HA2 -0.133 3.827 3.960 0.001 0.000 0.237 157 G HA3 -0.133 3.827 3.960 0.001 0.000 0.237 157 G C 0.354 175.059 174.900 -0.325 0.000 1.312 157 G CA -0.021 44.714 45.100 -0.608 0.000 0.896 157 G HN 1.362 nan 8.290 nan 0.000 0.574 158 S N 1.149 116.635 115.700 -0.357 0.000 2.885 158 S HA 0.428 4.898 4.470 0.001 0.000 0.334 158 S C 1.830 176.310 174.600 -0.200 0.000 1.224 158 S CA 2.074 60.125 58.200 -0.250 0.000 1.080 158 S CB -0.635 62.410 63.200 -0.257 0.000 0.801 158 S HN 2.731 nan 8.310 nan 0.000 0.510 159 G N 3.866 112.579 108.800 -0.146 0.000 2.659 159 G HA2 -0.265 3.695 3.960 0.001 0.000 0.212 159 G HA3 -0.265 3.695 3.960 0.001 0.000 0.212 159 G C 0.287 175.107 174.900 -0.134 0.000 1.226 159 G CA -0.104 44.903 45.100 -0.156 0.000 0.739 159 G HN 1.092 nan 8.290 nan 0.000 0.528 168 S N 1.740 117.443 115.700 0.005 0.000 3.436 168 S HA -0.131 4.340 4.470 0.001 0.000 0.393 168 S C -2.396 172.207 174.600 0.005 0.000 0.914 168 S CA 0.031 58.236 58.200 0.008 0.000 1.317 168 S CB -1.888 61.319 63.200 0.011 0.000 0.920 168 S HN 0.387 nan 8.310 nan 0.000 0.564 169 P HA 0.549 nan 4.420 nan 0.000 0.271 169 P C 1.410 178.712 177.300 0.003 0.000 1.218 169 P CA 1.046 64.147 63.100 0.001 0.000 0.780 169 P CB 0.373 32.073 31.700 -0.001 0.000 0.901 170 G N 0.452 109.254 108.800 0.002 0.000 2.199 170 G HA2 -0.195 3.765 3.960 0.001 0.000 0.254 170 G HA3 -0.195 3.765 3.960 0.001 0.000 0.254 170 G C -0.125 174.779 174.900 0.006 0.000 0.982 170 G CA -0.068 45.034 45.100 0.004 0.000 0.632 170 G HN 0.538 nan 8.290 nan 0.000 0.529 171 V N 2.909 122.826 119.914 0.004 0.000 2.318 171 V HA 0.450 4.570 4.120 0.001 0.000 0.271 171 V C -1.226 174.865 176.094 -0.005 0.000 1.030 171 V CA -1.420 60.882 62.300 0.002 0.000 0.844 171 V CB 1.119 32.945 31.823 0.004 0.000 1.015 171 V HN 0.197 nan 8.190 nan 0.000 0.460 172 P HA 0.121 nan 4.420 nan 0.000 0.270 172 P C 0.829 178.119 177.300 -0.018 0.000 1.223 172 P CA -0.273 62.820 63.100 -0.012 0.000 0.785 172 P CB 0.960 32.653 31.700 -0.012 0.000 0.923 173 E N 1.178 121.367 120.200 -0.019 0.000 2.153 173 E HA -0.121 4.229 4.350 0.001 0.000 0.194 173 E C 2.077 178.657 176.600 -0.033 0.000 0.988 173 E CA 1.976 58.361 56.400 -0.025 0.000 0.811 173 E CB -1.091 28.595 29.700 -0.022 0.000 0.746 173 E HN 0.631 nan 8.360 nan 0.000 0.466 174 G N -0.409 108.373 108.800 -0.029 0.000 2.462 174 G HA2 -0.198 3.762 3.960 0.001 0.000 0.220 174 G HA3 -0.198 3.762 3.960 0.001 0.000 0.220 174 G C 1.580 176.457 174.900 -0.039 0.000 1.121 174 G CA 1.039 46.119 45.100 -0.033 0.000 0.758 174 G HN 0.267 nan 8.290 nan 0.000 0.559 175 V N 0.796 120.688 119.914 -0.036 0.000 2.374 175 V HA 0.113 4.233 4.120 0.001 0.000 0.241 175 V C 3.195 179.259 176.094 -0.051 0.000 1.034 175 V CA 1.519 63.795 62.300 -0.040 0.000 1.037 175 V CB -0.502 31.304 31.823 -0.029 0.000 0.682 175 V HN 0.402 nan 8.190 nan 0.000 0.463 176 A N 1.406 124.199 122.820 -0.045 0.000 1.940 176 A HA -0.272 4.048 4.320 0.001 0.000 0.219 176 A C 2.189 179.729 177.584 -0.073 0.000 1.176 176 A CA 2.275 54.282 52.037 -0.050 0.000 0.631 176 A CB -0.567 18.411 19.000 -0.036 0.000 0.814 176 A HN 0.732 nan 8.150 nan 0.000 0.446 177 K N -1.049 119.304 120.400 -0.079 0.000 2.360 177 K HA -0.083 4.237 4.320 0.001 0.000 0.201 177 K C 0.515 177.023 176.600 -0.154 0.000 1.046 177 K CA 1.483 57.705 56.287 -0.109 0.000 0.945 177 K CB -0.254 32.191 32.500 -0.092 0.000 0.750 177 K HN 0.288 nan 8.250 nan 0.000 0.464 178 N N 0.707 119.328 118.700 -0.132 0.000 2.268 178 N HA 0.043 4.783 4.740 0.001 0.000 0.204 178 N C -0.777 174.643 175.510 -0.151 0.000 1.124 178 N CA 0.282 53.242 53.050 -0.150 0.000 0.838 178 N CB 1.131 39.551 38.487 -0.112 0.000 0.994 178 N HN 0.111 nan 8.380 nan 0.000 0.489 179 T N 1.198 115.668 114.554 -0.141 0.000 2.786 179 T HA 0.516 4.866 4.350 0.001 0.000 0.283 179 T C 0.267 174.880 174.700 -0.144 0.000 0.992 179 T CA -0.379 61.645 62.100 -0.127 0.000 0.954 179 T CB 1.576 70.393 68.868 -0.085 0.000 0.934 179 T HN -0.091 nan 8.240 nan 0.000 0.440 180 I N 3.629 124.103 120.570 -0.159 0.000 2.359 180 I HA 0.447 4.617 4.170 0.001 0.000 0.294 180 I C 0.582 176.629 176.117 -0.116 0.000 0.987 180 I CA -0.705 60.510 61.300 -0.141 0.000 1.225 180 I CB 1.685 39.587 38.000 -0.164 0.000 1.366 180 I HN 0.616 nan 8.210 nan 0.000 0.466 181 T N 3.154 117.669 114.554 -0.065 0.000 2.824 181 T HA 0.789 5.139 4.350 0.001 0.000 0.282 181 T C -0.669 174.031 174.700 0.001 0.000 0.993 181 T CA -0.729 61.340 62.100 -0.051 0.000 0.967 181 T CB 1.869 70.732 68.868 -0.008 0.000 0.960 181 T HN 0.266 nan 8.240 nan 0.000 0.441 182 V N 1.666 121.580 119.914 0.001 0.000 3.007 182 V HA 0.784 4.904 4.120 0.001 0.000 0.311 182 V C 0.336 176.614 176.094 0.307 0.000 1.120 182 V CA -1.189 61.191 62.300 0.133 0.000 0.980 182 V CB 2.133 34.033 31.823 0.128 0.000 1.033 182 V HN 1.363 nan 8.190 nan 0.000 0.429 183 A N 2.857 125.845 122.820 0.279 0.000 2.540 183 A HA 0.330 4.650 4.320 0.001 0.000 0.239 183 A C -0.505 177.300 177.584 0.368 0.000 1.061 183 A CA 0.325 52.526 52.037 0.274 0.000 0.758 183 A CB -0.258 18.826 19.000 0.140 0.000 0.991 183 A HN 0.890 nan 8.150 nan 0.000 0.502 184 Y N 2.064 122.447 120.300 0.138 0.000 2.578 184 Y HA 0.035 4.585 4.550 0.001 0.000 0.339 184 Y C 1.177 176.753 175.900 -0.539 0.000 1.231 184 Y CA 1.814 59.784 58.100 -0.218 0.000 1.461 184 Y CB 0.058 38.411 38.460 -0.180 0.000 1.323 184 Y HN 1.022 nan 8.280 nan 0.000 0.590 185 N N 0.914 118.507 118.700 -1.845 0.000 2.900 185 N HA -0.275 4.466 4.740 0.001 0.000 0.240 185 N C -1.097 173.978 175.510 -0.724 0.000 0.953 185 N CA 0.958 52.982 53.050 -1.709 0.000 0.950 185 N CB -0.812 37.153 38.487 -0.870 0.000 1.102 185 N HN 0.573 nan 8.380 nan 0.000 0.593 186 D N 0.955 121.159 120.400 -0.327 0.000 2.563 186 D HA 0.144 4.784 4.640 0.001 0.000 0.222 186 D C 0.868 177.286 176.300 0.197 0.000 1.145 186 D CA -0.344 53.655 54.000 -0.001 0.000 1.001 186 D CB 0.366 41.209 40.800 0.072 0.000 1.049 186 D HN 0.200 nan 8.370 nan 0.000 0.515 187 L N 2.681 124.026 121.223 0.204 0.000 2.083 187 L HA -0.074 4.266 4.340 0.001 0.000 0.209 187 L C 1.973 178.955 176.870 0.185 0.000 1.083 187 L CA 1.707 56.700 54.840 0.256 0.000 0.752 187 L CB -0.260 41.921 42.059 0.205 0.000 0.899 187 L HN 0.385 nan 8.230 nan 0.000 0.433 188 E N -0.966 119.311 120.200 0.130 0.000 2.085 188 E HA -0.214 4.136 4.350 0.001 0.000 0.194 188 E C 2.045 178.744 176.600 0.165 0.000 0.994 188 E CA 1.520 57.988 56.400 0.114 0.000 0.801 188 E CB 0.001 29.737 29.700 0.059 0.000 0.743 188 E HN 0.580 nan 8.360 nan 0.000 0.453 189 S N -0.071 115.735 115.700 0.177 0.000 2.402 189 S HA -0.107 4.364 4.470 0.001 0.000 0.229 189 S C 2.003 176.792 174.600 0.315 0.000 1.021 189 S CA 0.873 59.211 58.200 0.230 0.000 0.974 189 S CB 0.007 63.320 63.200 0.188 0.000 0.800 189 S HN 0.134 nan 8.310 nan 0.000 0.484 190 V N 1.761 121.867 119.914 0.321 0.000 2.307 190 V HA -0.165 3.955 4.120 0.001 0.000 0.245 190 V C 2.192 178.513 176.094 0.379 0.000 1.045 190 V CA 1.620 64.142 62.300 0.371 0.000 1.024 190 V CB -0.524 31.530 31.823 0.386 0.000 0.651 190 V HN 0.389 nan 8.190 nan 0.000 0.449 191 K N -0.764 119.795 120.400 0.265 0.000 2.097 191 K HA -0.218 4.102 4.320 0.001 0.000 0.206 191 K C 2.163 178.905 176.600 0.238 0.000 1.049 191 K CA 1.912 58.327 56.287 0.212 0.000 0.933 191 K CB -0.429 32.151 32.500 0.134 0.000 0.717 191 K HN 0.555 nan 8.250 nan 0.000 0.442 192 Y N 1.318 121.685 120.300 0.111 0.000 2.145 192 Y HA -0.233 4.317 4.550 0.001 0.000 0.286 192 Y C 2.187 178.105 175.900 0.030 0.000 1.145 192 Y CA 1.382 59.514 58.100 0.053 0.000 1.148 192 Y CB -0.554 37.933 38.460 0.044 0.000 0.981 192 Y HN 0.039 nan 8.280 nan 0.000 0.507 193 A N -0.301 122.551 122.820 0.054 0.000 1.908 193 A HA -0.196 4.124 4.320 0.001 0.000 0.218 193 A C 2.120 179.630 177.584 -0.123 0.000 1.181 193 A CA 1.835 53.852 52.037 -0.034 0.000 0.627 193 A CB -1.500 17.563 19.000 0.104 0.000 0.818 193 A HN 0.538 nan 8.150 nan 0.000 0.445 194 F N -0.241 119.697 119.950 -0.020 0.000 2.325 194 F HA -0.070 4.457 4.527 0.001 0.000 0.299 194 F C 2.469 178.215 175.800 -0.089 0.000 1.090 194 F CA 1.418 59.406 58.000 -0.020 0.000 1.392 194 F CB 0.091 39.097 39.000 0.010 0.000 1.053 194 F HN 0.271 nan 8.300 nan 0.000 0.521 195 E N 0.302 120.504 120.200 0.002 0.000 2.072 195 E HA -0.174 4.176 4.350 0.001 0.000 0.191 195 E C 1.974 178.413 176.600 -0.269 0.000 0.985 195 E CA 1.146 57.489 56.400 -0.094 0.000 0.801 195 E CB -0.009 29.646 29.700 -0.076 0.000 0.750 195 E HN 0.386 nan 8.360 nan 0.000 0.452 196 Q N -1.007 118.466 119.800 -0.546 0.000 2.096 196 Q HA -0.060 4.280 4.340 0.001 0.000 0.197 196 Q C 1.276 176.765 176.000 -0.852 0.000 0.964 196 Q CA 1.006 56.269 55.803 -0.901 0.000 0.838 196 Q CB 0.055 27.863 28.738 -1.550 0.000 0.906 196 Q HN 0.315 nan 8.270 nan 0.000 0.444 197 F N -1.689 118.134 119.950 -0.211 0.000 2.772 197 F HA 0.359 4.886 4.527 0.001 0.000 0.316 197 F C 1.689 177.354 175.800 -0.226 0.000 1.114 197 F CA -0.189 57.687 58.000 -0.206 0.000 1.191 197 F CB -0.260 38.596 39.000 -0.241 0.000 1.065 197 F HN -0.028 nan 8.300 nan 0.000 0.534 198 G N 0.523 109.289 108.800 -0.056 0.000 2.545 198 G HA2 -0.310 3.651 3.960 0.001 0.000 0.222 198 G HA3 -0.310 3.651 3.960 0.001 0.000 0.222 198 G C 1.499 176.441 174.900 0.069 0.000 1.126 198 G CA 1.590 46.714 45.100 0.039 0.000 0.754 198 G HN 0.221 nan 8.290 nan 0.000 0.583 199 D N -0.028 120.398 120.400 0.043 0.000 2.218 199 D HA -0.064 4.577 4.640 0.001 0.000 0.204 199 D C 1.440 177.752 176.300 0.019 0.000 0.976 199 D CA 0.987 55.009 54.000 0.036 0.000 0.853 199 D CB -0.040 40.773 40.800 0.022 0.000 0.939 199 D HN 0.269 nan 8.370 nan 0.000 0.481 200 D N -0.628 119.774 120.400 0.003 0.000 2.395 200 D HA 0.138 4.778 4.640 0.001 0.000 0.213 200 D C -0.054 176.208 176.300 -0.064 0.000 1.110 200 D CA -0.192 53.793 54.000 -0.025 0.000 0.835 200 D CB 0.357 41.141 40.800 -0.027 0.000 0.965 200 D HN 0.102 nan 8.370 nan 0.000 0.505 201 I N 1.116 121.636 120.570 -0.083 0.000 2.301 201 I HA 0.233 4.403 4.170 0.001 0.000 0.292 201 I C 1.449 177.564 176.117 -0.003 0.000 1.046 201 I CA -0.523 60.699 61.300 -0.131 0.000 1.282 201 I CB 1.754 39.503 38.000 -0.418 0.000 1.409 201 I HN -0.100 nan 8.210 nan 0.000 0.484 202 A N 6.149 128.966 122.820 -0.006 0.000 1.897 202 A HA -0.028 4.292 4.320 0.001 0.000 0.215 202 A C 0.888 178.516 177.584 0.073 0.000 1.181 202 A CA 1.167 53.227 52.037 0.038 0.000 0.620 202 A CB -0.269 18.739 19.000 0.013 0.000 0.821 202 A HN 0.857 nan 8.150 nan 0.000 0.443 203 C N -4.546 114.792 119.300 0.062 0.000 3.312 203 C HA 0.660 5.120 4.460 0.001 0.000 0.332 203 C C -0.907 174.143 174.990 0.101 0.000 1.340 203 C CA -1.083 57.988 59.018 0.088 0.000 1.265 203 C CB 0.898 28.660 27.740 0.037 0.000 1.563 203 C HN 0.210 nan 8.230 nan 0.000 0.471 204 V N 1.873 121.869 119.914 0.137 0.000 2.435 204 V HA 0.562 4.682 4.120 0.001 0.000 0.290 204 V C -0.134 176.021 176.094 0.101 0.000 1.030 204 V CA -0.256 62.126 62.300 0.135 0.000 0.881 204 V CB 1.533 33.490 31.823 0.224 0.000 0.983 204 V HN 0.870 nan 8.190 nan 0.000 0.445 205 I N 5.477 126.072 120.570 0.041 0.000 2.404 205 I HA 0.765 4.935 4.170 0.001 0.000 0.293 205 I C -1.059 175.156 176.117 0.164 0.000 0.992 205 I CA -0.366 60.927 61.300 -0.012 0.000 1.149 205 I CB 1.591 39.422 38.000 -0.282 0.000 1.315 205 I HN 0.476 nan 8.210 nan 0.000 0.446 206 V N 6.922 126.990 119.914 0.256 0.000 2.932 206 V HA 0.395 4.516 4.120 0.001 0.000 0.307 206 V C -0.919 175.317 176.094 0.238 0.000 1.147 206 V CA -0.475 62.060 62.300 0.392 0.000 0.951 206 V CB 2.464 34.487 31.823 0.333 0.000 1.031 206 V HN 0.798 nan 8.190 nan 0.000 0.426 207 E N 6.950 127.331 120.200 0.302 0.000 2.223 207 E HA 0.249 4.599 4.350 0.001 0.000 0.282 207 E C -1.842 174.765 176.600 0.010 0.000 1.046 207 E CA -1.502 54.976 56.400 0.129 0.000 0.857 207 E CB 1.546 31.304 29.700 0.096 0.000 1.055 207 E HN 0.523 nan 8.360 nan 0.000 0.409 208 P HA -0.124 nan 4.420 nan 0.000 0.218 208 P C -0.175 177.163 177.300 0.063 0.000 1.148 208 P CA 0.892 63.833 63.100 -0.264 0.000 0.822 208 P CB 0.343 31.872 31.700 -0.286 0.000 0.784 209 V N -0.567 119.415 119.914 0.113 0.000 2.482 209 V HA 0.557 4.677 4.120 0.001 0.000 0.295 209 V C 0.000 176.100 176.094 0.009 0.000 1.026 209 V CA -1.515 60.866 62.300 0.135 0.000 0.856 209 V CB 1.338 33.244 31.823 0.138 0.000 1.001 209 V HN -0.016 nan 8.190 nan 0.000 0.424 210 A N 3.307 126.032 122.820 -0.159 0.000 2.488 210 A HA 0.605 4.925 4.320 0.001 0.000 0.249 210 A C 1.208 178.707 177.584 -0.142 0.000 1.083 210 A CA 0.591 52.419 52.037 -0.348 0.000 0.768 210 A CB 0.489 18.953 19.000 -0.894 0.000 1.017 210 A HN 1.220 nan 8.150 nan 0.000 0.496 211 G N 2.001 110.753 108.800 -0.080 0.000 2.945 211 G HA2 0.114 4.074 3.960 0.001 0.000 0.225 211 G HA3 0.114 4.074 3.960 0.001 0.000 0.225 211 G C 0.353 175.270 174.900 0.027 0.000 1.046 211 G CA -0.238 44.856 45.100 -0.011 0.000 0.842 211 G HN 0.647 nan 8.290 nan 0.000 0.543 215 V N 0.460 120.435 119.914 0.101 0.000 2.439 215 V HA 0.406 4.526 4.120 0.001 0.000 0.271 215 V C 0.002 176.223 176.094 0.212 0.000 1.040 215 V CA -0.134 62.215 62.300 0.083 0.000 1.002 215 V CB 0.815 32.624 31.823 -0.022 0.000 1.000 215 V HN 0.568 nan 8.190 nan 0.000 0.477 216 V N 8.155 128.121 119.914 0.087 0.000 2.398 216 V HA 0.323 4.443 4.120 0.001 0.000 0.282 216 V C -2.361 173.790 176.094 0.095 0.000 1.014 216 V CA -1.712 60.623 62.300 0.058 0.000 0.838 216 V CB 1.674 33.465 31.823 -0.054 0.000 1.018 216 V HN 0.699 nan 8.190 nan 0.000 0.432 217 P HA 0.227 nan 4.420 nan 0.000 0.272 217 P C -2.553 174.837 177.300 0.150 0.000 1.230 217 P CA -1.233 61.970 63.100 0.172 0.000 0.788 217 P CB -0.009 31.800 31.700 0.182 0.000 0.949 218 P HA 0.045 nan 4.420 nan 0.000 0.271 218 P C -0.413 176.825 177.300 -0.104 0.000 1.218 218 P CA 0.026 63.089 63.100 -0.062 0.000 0.780 218 P CB 0.531 32.144 31.700 -0.146 0.000 0.901 219 Q N 2.185 121.888 119.800 -0.162 0.000 2.417 219 Q HA 0.225 4.566 4.340 0.001 0.000 0.241 219 Q C -1.971 174.000 176.000 -0.049 0.000 1.008 219 Q CA -1.453 54.288 55.803 -0.104 0.000 0.901 219 Q CB -0.687 27.958 28.738 -0.154 0.000 1.259 219 Q HN 0.360 nan 8.270 nan 0.000 0.489 220 P HA -0.015 nan 4.420 nan 0.000 0.261 220 P C 0.493 177.792 177.300 -0.002 0.000 1.183 220 P CA 1.104 64.197 63.100 -0.013 0.000 0.761 220 P CB 0.218 31.916 31.700 -0.002 0.000 0.785 221 G N 2.587 111.384 108.800 -0.005 0.000 2.205 221 G HA2 -0.385 3.576 3.960 0.001 0.000 0.261 221 G HA3 -0.385 3.576 3.960 0.001 0.000 0.261 221 G C 0.775 175.683 174.900 0.013 0.000 0.980 221 G CA 0.231 45.331 45.100 -0.001 0.000 0.632 221 G HN 0.493 nan 8.290 nan 0.000 0.533 222 F N 1.319 121.174 119.950 -0.158 0.000 2.051 222 F HA 0.137 4.665 4.527 0.000 0.000 0.296 222 F C 2.544 178.237 175.800 -0.178 0.000 1.122 222 F CA 2.298 60.173 58.000 -0.207 0.000 1.201 222 F CB -0.524 38.275 39.000 -0.334 0.000 0.978 222 F HN 0.182 nan 8.300 nan 0.000 0.472 223 L N -0.173 120.847 121.223 -0.338 0.000 2.093 223 L HA -0.181 4.159 4.340 0.001 0.000 0.208 223 L C 2.299 179.083 176.870 -0.143 0.000 1.085 223 L CA 1.522 56.173 54.840 -0.315 0.000 0.755 223 L CB -0.830 41.138 42.059 -0.151 0.000 0.904 223 L HN 0.127 nan 8.230 nan 0.000 0.435 224 E N 0.478 120.624 120.200 -0.091 0.000 2.077 224 E HA -0.148 4.202 4.350 0.001 0.000 0.193 224 E C 2.246 178.794 176.600 -0.088 0.000 0.989 224 E CA 1.247 57.612 56.400 -0.057 0.000 0.800 224 E CB -0.543 29.138 29.700 -0.032 0.000 0.746 224 E HN 0.450 nan 8.360 nan 0.000 0.452 225 G N 0.757 109.492 108.800 -0.109 0.000 2.418 225 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 225 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 225 G C 1.518 176.328 174.900 -0.150 0.000 1.158 225 G CA 0.695 45.733 45.100 -0.104 0.000 0.771 225 G HN 0.138 nan 8.290 nan 0.000 0.545 226 L N -0.160 120.926 121.223 -0.227 0.000 2.046 226 L HA -0.033 4.307 4.340 0.001 0.000 0.208 226 L C 2.894 179.675 176.870 -0.149 0.000 1.077 226 L CA 1.285 56.006 54.840 -0.198 0.000 0.747 226 L CB -0.355 41.558 42.059 -0.243 0.000 0.896 226 L HN 0.174 nan 8.230 nan 0.000 0.432 227 R N 0.855 121.285 120.500 -0.116 0.000 2.081 227 R HA -0.181 4.160 4.340 0.001 0.000 0.235 227 R C 2.020 178.250 176.300 -0.117 0.000 1.131 227 R CA 1.689 57.726 56.100 -0.105 0.000 0.960 227 R CB -0.265 29.984 30.300 -0.085 0.000 0.856 227 R HN 0.388 nan 8.270 nan 0.000 0.436 228 E N -0.675 119.456 120.200 -0.114 0.000 2.047 228 E HA -0.119 4.232 4.350 0.001 0.000 0.191 228 E C 1.964 178.471 176.600 -0.154 0.000 0.987 228 E CA 1.480 57.815 56.400 -0.109 0.000 0.799 228 E CB -0.034 29.617 29.700 -0.082 0.000 0.752 228 E HN 0.121 nan 8.360 nan 0.000 0.449 229 V N 1.727 121.510 119.914 -0.218 0.000 2.295 229 V HA -0.292 3.828 4.120 0.001 0.000 0.246 229 V C 2.745 178.530 176.094 -0.515 0.000 1.049 229 V CA 2.286 64.365 62.300 -0.368 0.000 1.024 229 V CB -1.175 30.381 31.823 -0.444 0.000 0.648 229 V HN 0.516 nan 8.190 nan 0.000 0.447 230 T N -1.625 112.667 114.554 -0.435 0.000 2.746 230 T HA -0.245 4.106 4.350 0.001 0.000 0.267 230 T C 1.697 176.312 174.700 -0.141 0.000 1.039 230 T CA 1.735 63.658 62.100 -0.295 0.000 1.142 230 T CB -0.457 68.333 68.868 -0.130 0.000 0.866 230 T HN 0.547 nan 8.240 nan 0.000 0.444 231 E N 0.822 120.952 120.200 -0.118 0.000 2.058 231 E HA -0.162 4.189 4.350 0.001 0.000 0.194 231 E C 2.725 179.291 176.600 -0.056 0.000 0.997 231 E CA 1.245 57.604 56.400 -0.067 0.000 0.801 231 E CB -0.114 29.547 29.700 -0.066 0.000 0.746 231 E HN 0.489 nan 8.360 nan 0.000 0.450 232 Q N 0.145 119.895 119.800 -0.084 0.000 2.170 232 Q HA -0.084 4.257 4.340 0.001 0.000 0.203 232 Q C 1.367 177.351 176.000 -0.026 0.000 0.976 232 Q CA 0.908 56.676 55.803 -0.057 0.000 0.858 232 Q CB -0.089 28.605 28.738 -0.074 0.000 0.907 232 Q HN 0.344 nan 8.270 nan 0.000 0.433 233 N N -0.927 117.756 118.700 -0.029 0.000 2.236 233 N HA 0.054 4.795 4.740 0.001 0.000 0.196 233 N C 0.570 176.139 175.510 0.098 0.000 1.114 233 N CA 0.717 53.812 53.050 0.074 0.000 0.859 233 N CB 1.150 39.764 38.487 0.211 0.000 0.982 233 N HN 0.316 nan 8.380 nan 0.000 0.493 234 G N 1.014 109.849 108.800 0.059 0.000 2.160 234 G HA2 -0.250 3.710 3.960 0.001 0.000 0.251 234 G HA3 -0.250 3.710 3.960 0.001 0.000 0.251 234 G C 0.105 175.068 174.900 0.105 0.000 1.008 234 G CA 0.401 45.542 45.100 0.069 0.000 0.724 234 G HN 0.545 nan 8.290 nan 0.000 0.514 235 A N -0.518 122.380 122.820 0.129 0.000 2.294 235 A HA 0.871 5.191 4.320 0.001 0.000 0.330 235 A C 0.502 178.148 177.584 0.104 0.000 1.133 235 A CA -0.643 51.493 52.037 0.165 0.000 0.836 235 A CB 0.886 20.084 19.000 0.330 0.000 1.190 235 A HN 0.715 nan 8.150 nan 0.000 0.492 236 L N 0.749 122.030 121.223 0.097 0.000 2.399 236 L HA 0.404 4.744 4.340 0.001 0.000 0.266 236 L C -0.541 176.348 176.870 0.032 0.000 1.114 236 L CA -0.740 54.126 54.840 0.042 0.000 0.804 236 L CB 1.164 43.238 42.059 0.026 0.000 1.146 236 L HN 0.628 nan 8.230 nan 0.000 0.451 237 L N 3.544 124.756 121.223 -0.018 0.000 2.287 237 L HA 0.509 4.850 4.340 0.001 0.000 0.287 237 L C -0.548 176.306 176.870 -0.026 0.000 1.022 237 L CA 0.126 54.958 54.840 -0.013 0.000 0.814 237 L CB 0.999 43.008 42.059 -0.084 0.000 1.217 237 L HN 0.321 nan 8.230 nan 0.000 0.420 238 I N 5.561 126.172 120.570 0.067 0.000 2.362 238 I HA 0.285 4.456 4.170 0.001 0.000 0.289 238 I C -0.858 175.433 176.117 0.290 0.000 0.994 238 I CA -0.486 60.866 61.300 0.087 0.000 1.158 238 I CB 1.067 39.086 38.000 0.032 0.000 1.315 238 I HN 0.376 nan 8.210 nan 0.000 0.451 239 F N 4.187 124.145 119.950 0.014 0.000 2.404 239 F HA 0.180 4.707 4.527 0.000 0.000 0.358 239 F C 0.662 176.489 175.800 0.045 0.000 1.120 239 F CA -1.165 56.859 58.000 0.040 0.000 1.144 239 F CB 0.566 39.588 39.000 0.036 0.000 1.133 239 F HN 0.396 nan 8.300 nan 0.000 0.495 240 D N 3.946 124.472 120.400 0.210 0.000 2.422 240 D HA 0.055 4.696 4.640 0.001 0.000 0.227 240 D C 0.277 176.658 176.300 0.135 0.000 1.190 240 D CA 0.199 54.300 54.000 0.168 0.000 0.905 240 D CB 0.306 41.263 40.800 0.262 0.000 1.034 240 D HN 0.551 nan 8.370 nan 0.000 0.507 241 E N 2.636 122.902 120.200 0.111 0.000 2.496 241 E HA 0.098 4.449 4.350 0.001 0.000 0.202 241 E C 0.573 177.204 176.600 0.053 0.000 1.021 241 E CA -0.371 56.063 56.400 0.055 0.000 1.015 241 E CB 0.949 30.657 29.700 0.014 0.000 1.102 241 E HN 0.317 nan 8.360 nan 0.000 0.452 245 G N 1.802 110.548 108.800 -0.090 0.000 2.150 245 G HA2 0.353 4.313 3.960 0.001 0.000 0.250 245 G HA3 0.353 4.313 3.960 0.001 0.000 0.250 245 G C 0.431 175.196 174.900 -0.224 0.000 1.179 245 G CA 0.358 45.244 45.100 -0.356 0.000 0.934 245 G HN 0.699 nan 8.290 nan 0.000 0.453 246 F N -0.547 119.433 119.950 0.050 0.000 2.973 246 F HA -0.254 4.274 4.527 0.000 0.000 0.299 246 F C 1.714 177.673 175.800 0.265 0.000 0.737 246 F CA 1.440 59.509 58.000 0.116 0.000 1.151 246 F CB -1.444 37.614 39.000 0.095 0.000 1.440 246 F HN 0.612 nan 8.300 nan 0.000 0.367 247 R N -0.137 120.520 120.500 0.262 0.000 2.306 247 R HA 0.307 4.648 4.340 0.001 0.000 0.183 247 R C 1.869 178.275 176.300 0.177 0.000 0.937 247 R CA 0.681 56.911 56.100 0.217 0.000 1.118 247 R CB -0.308 30.047 30.300 0.092 0.000 1.224 247 R HN 0.122 nan 8.270 nan 0.000 0.597 248 V N 0.812 120.734 119.914 0.014 0.000 2.407 248 V HA 0.174 4.294 4.120 0.001 0.000 0.248 248 V C 0.435 176.415 176.094 -0.190 0.000 1.055 248 V CA 1.787 64.006 62.300 -0.135 0.000 1.049 248 V CB 0.192 31.881 31.823 -0.223 0.000 0.662 248 V HN 0.473 nan 8.190 nan 0.000 0.455 249 A N -3.162 119.520 122.820 -0.230 0.000 2.601 249 A HA 0.498 4.818 4.320 0.001 0.000 0.291 249 A C -0.177 176.907 177.584 -0.833 0.000 1.075 249 A CA 0.093 51.861 52.037 -0.447 0.000 0.671 249 A CB -0.069 18.815 19.000 -0.193 0.000 1.277 249 A HN 0.210 nan 8.150 nan 0.000 0.417 250 Y N 1.161 120.749 120.300 -1.187 0.000 2.114 250 Y HA -0.171 4.379 4.550 0.001 0.000 0.282 250 Y C 1.262 177.015 175.900 -0.245 0.000 1.165 250 Y CA 2.775 60.422 58.100 -0.754 0.000 1.148 250 Y CB 0.228 38.505 38.460 -0.306 0.000 0.972 250 Y HN 0.616 nan 8.280 nan 0.000 0.504 251 N N 0.168 118.775 118.700 -0.154 0.000 2.376 251 N HA 0.154 4.894 4.740 0.001 0.000 0.249 251 N C -0.376 175.057 175.510 -0.130 0.000 1.140 251 N CA 0.755 53.727 53.050 -0.129 0.000 0.870 251 N CB -0.530 37.960 38.487 0.004 0.000 1.124 251 N HN 0.325 nan 8.380 nan 0.000 0.505 252 C N -1.695 117.481 119.300 -0.206 0.000 0.168 252 C HA -0.179 4.281 4.460 0.001 0.000 0.017 252 C C 2.362 177.322 174.990 -0.051 0.000 0.171 252 C CA -0.432 58.474 59.018 -0.187 0.000 0.499 252 C CB -0.985 26.601 27.740 -0.256 0.000 3.212 252 C HN 0.498 nan 8.230 nan 0.000 1.118 253 G N 0.351 109.155 108.800 0.007 0.000 2.440 253 G HA2 -0.227 3.733 3.960 0.001 0.000 0.218 253 G HA3 -0.227 3.733 3.960 0.001 0.000 0.218 253 G C 1.289 176.355 174.900 0.277 0.000 1.154 253 G CA 1.437 46.613 45.100 0.128 0.000 0.767 253 G HN 1.079 nan 8.290 nan 0.000 0.552 254 Q N -0.117 119.876 119.800 0.321 0.000 2.124 254 Q HA 0.026 4.366 4.340 0.001 0.000 0.202 254 Q C 2.518 178.638 176.000 0.201 0.000 0.977 254 Q CA 1.621 57.652 55.803 0.380 0.000 0.850 254 Q CB -0.685 28.216 28.738 0.271 0.000 0.901 254 Q HN 0.332 nan 8.270 nan 0.000 0.429 255 G N 0.069 108.939 108.800 0.116 0.000 2.408 255 G HA2 -0.257 3.703 3.960 0.001 0.000 0.215 255 G HA3 -0.257 3.703 3.960 0.001 0.000 0.215 255 G C 1.139 176.080 174.900 0.070 0.000 1.156 255 G CA 0.508 45.651 45.100 0.072 0.000 0.793 255 G HN 0.416 nan 8.290 nan 0.000 0.535 256 Y N 0.489 120.725 120.300 -0.107 0.000 2.224 256 Y HA -0.118 4.432 4.550 0.001 0.000 0.289 256 Y C 1.996 177.723 175.900 -0.288 0.000 1.146 256 Y CA 1.355 59.299 58.100 -0.259 0.000 1.182 256 Y CB 0.026 38.223 38.460 -0.438 0.000 0.983 256 Y HN 0.261 nan 8.280 nan 0.000 0.524 257 Y N -0.821 119.523 120.300 0.074 0.000 2.449 257 Y HA 0.319 4.870 4.550 0.000 0.000 0.254 257 Y C 1.785 177.692 175.900 0.013 0.000 1.140 257 Y CA 0.048 58.148 58.100 0.000 0.000 1.272 257 Y CB 0.075 38.587 38.460 0.086 0.000 1.114 257 Y HN 0.114 nan 8.280 nan 0.000 0.525 258 G N 0.970 109.860 108.800 0.150 0.000 2.246 258 G HA2 -0.218 3.742 3.960 0.001 0.000 0.273 258 G HA3 -0.218 3.742 3.960 0.001 0.000 0.273 258 G C -0.566 174.393 174.900 0.100 0.000 1.055 258 G CA 0.311 45.467 45.100 0.093 0.000 0.851 258 G HN 0.134 nan 8.290 nan 0.000 0.500 259 V N 0.383 120.392 119.914 0.159 0.000 2.487 259 V HA 0.629 4.749 4.120 0.001 0.000 0.298 259 V C 0.391 176.469 176.094 -0.028 0.000 1.028 259 V CA -0.356 62.006 62.300 0.102 0.000 0.860 259 V CB 2.042 34.002 31.823 0.227 0.000 0.991 259 V HN 0.323 nan 8.190 nan 0.000 0.427 260 T N 7.618 122.093 114.554 -0.133 0.000 2.753 260 T HA 0.413 4.764 4.350 0.001 0.000 0.297 260 T C -2.315 172.164 174.700 -0.369 0.000 0.981 260 T CA -0.930 61.040 62.100 -0.217 0.000 0.956 260 T CB 1.362 70.159 68.868 -0.118 0.000 0.936 260 T HN 0.512 nan 8.240 nan 0.000 0.463 261 P HA 0.332 nan 4.420 nan 0.000 0.278 261 P C 0.222 177.347 177.300 -0.292 0.000 1.266 261 P CA -0.481 62.271 63.100 -0.580 0.000 0.807 261 P CB 1.234 32.407 31.700 -0.878 0.000 1.094 262 D N -0.459 119.815 120.400 -0.209 0.000 2.123 262 D HA 0.023 4.663 4.640 0.001 0.000 0.200 262 D C 0.685 176.910 176.300 -0.124 0.000 0.976 262 D CA 1.408 55.319 54.000 -0.148 0.000 0.831 262 D CB 0.165 40.890 40.800 -0.125 0.000 0.974 262 D HN 0.267 nan 8.370 nan 0.000 0.469 263 L N -0.364 120.800 121.223 -0.099 0.000 2.371 263 L HA 0.400 4.740 4.340 0.001 0.000 0.262 263 L C -0.476 176.391 176.870 -0.005 0.000 1.006 263 L CA -0.492 54.326 54.840 -0.036 0.000 0.818 263 L CB 2.701 44.761 42.059 0.000 0.000 1.354 263 L HN -0.311 nan 8.230 nan 0.000 0.415 264 T N 0.102 114.681 114.554 0.042 0.000 2.886 264 T HA 0.454 4.805 4.350 0.001 0.000 0.292 264 T C -0.977 173.790 174.700 0.112 0.000 1.012 264 T CA -0.348 61.802 62.100 0.085 0.000 0.982 264 T CB 1.468 70.369 68.868 0.055 0.000 1.018 264 T HN 0.491 nan 8.240 nan 0.000 0.451 265 C N 3.638 123.010 119.300 0.119 0.000 2.411 265 C HA 0.824 5.285 4.460 0.001 0.000 0.330 265 C C -0.144 174.912 174.990 0.111 0.000 1.224 265 C CA -0.813 58.278 59.018 0.122 0.000 1.770 265 C CB -0.223 27.569 27.740 0.087 0.000 2.297 265 C HN 0.751 nan 8.230 nan 0.000 0.507 266 L N 1.918 123.219 121.223 0.130 0.000 2.303 266 L HA 0.982 5.322 4.340 0.001 0.000 0.256 266 L C 0.434 177.395 176.870 0.152 0.000 1.034 266 L CA -0.157 54.770 54.840 0.147 0.000 0.832 266 L CB 2.233 44.420 42.059 0.213 0.000 1.403 266 L HN 0.920 nan 8.230 nan 0.000 0.419 267 G N -0.781 108.122 108.800 0.171 0.000 2.325 267 G HA2 0.325 4.285 3.960 0.001 0.000 0.295 267 G HA3 0.325 4.285 3.960 0.001 0.000 0.295 267 G C -1.079 173.908 174.900 0.146 0.000 1.274 267 G CA -0.106 45.077 45.100 0.138 0.000 0.857 267 G HN 0.553 nan 8.290 nan 0.000 0.499 268 K N -2.199 118.266 120.400 0.109 0.000 2.844 268 K HA -0.313 4.007 4.320 0.001 0.000 0.177 268 K C 1.837 178.492 176.600 0.091 0.000 0.804 268 K CA 2.070 58.411 56.287 0.089 0.000 0.458 268 K CB -1.799 30.750 32.500 0.082 0.000 0.759 268 K HN 0.624 nan 8.250 nan 0.000 0.761 269 V N 1.786 121.775 119.914 0.124 0.000 2.469 269 V HA -0.227 3.893 4.120 0.001 0.000 0.251 269 V C 2.294 178.424 176.094 0.060 0.000 1.064 269 V CA 2.235 64.596 62.300 0.100 0.000 1.066 269 V CB -0.547 31.375 31.823 0.165 0.000 0.667 269 V HN 0.436 nan 8.190 nan 0.000 0.461 270 I N 0.620 121.258 120.570 0.113 0.000 2.399 270 I HA -0.218 3.952 4.170 0.001 0.000 0.254 270 I C 2.032 178.151 176.117 0.002 0.000 1.146 270 I CA 1.626 62.924 61.300 -0.003 0.000 1.412 270 I CB -0.226 37.860 38.000 0.142 0.000 1.076 270 I HN 0.412 nan 8.210 nan 0.000 0.432 271 G N -0.819 108.004 108.800 0.038 0.000 2.887 271 G HA2 0.105 4.066 3.960 0.001 0.000 0.211 271 G HA3 0.105 4.066 3.960 0.001 0.000 0.211 271 G C 1.251 176.172 174.900 0.034 0.000 1.152 271 G CA 0.421 45.545 45.100 0.039 0.000 0.769 271 G HN 0.567 nan 8.290 nan 0.000 0.541 272 G N -0.302 108.513 108.800 0.025 0.000 2.296 272 G HA2 0.186 4.147 3.960 0.001 0.000 0.282 272 G HA3 0.186 4.147 3.960 0.001 0.000 0.282 272 G C 1.154 176.074 174.900 0.033 0.000 1.014 272 G CA 1.238 46.355 45.100 0.029 0.000 0.812 272 G HN 1.834 nan 8.290 nan 0.000 0.508 273 G N -2.937 105.880 108.800 0.030 0.000 2.175 273 G HA2 0.056 4.016 3.960 0.001 0.000 0.182 273 G HA3 0.056 4.016 3.960 0.001 0.000 0.182 273 G C 0.040 174.970 174.900 0.051 0.000 1.003 273 G CA 0.302 45.425 45.100 0.037 0.000 0.666 273 G HN 1.177 nan 8.290 nan 0.000 0.506 274 L N 0.745 121.997 121.223 0.049 0.000 2.319 274 L HA 0.714 5.054 4.340 0.001 0.000 0.267 274 L C -2.189 174.712 176.870 0.051 0.000 1.011 274 L CA -2.294 52.575 54.840 0.050 0.000 0.818 274 L CB 1.748 43.835 42.059 0.046 0.000 1.316 274 L HN -0.149 nan 8.230 nan 0.000 0.432 275 P HA 0.254 nan 4.420 nan 0.000 0.273 275 P C -1.371 175.961 177.300 0.053 0.000 1.319 275 P CA -0.020 63.113 63.100 0.054 0.000 0.885 275 P CB 0.403 32.133 31.700 0.051 0.000 1.015 276 V N 2.953 122.903 119.914 0.060 0.000 2.888 276 V HA 0.863 4.984 4.120 0.001 0.000 0.309 276 V C 0.370 176.511 176.094 0.078 0.000 1.114 276 V CA -0.555 61.783 62.300 0.064 0.000 0.940 276 V CB 2.401 34.260 31.823 0.059 0.000 1.021 276 V HN 0.626 nan 8.190 nan 0.000 0.426 277 G N 1.381 110.232 108.800 0.085 0.000 2.725 277 G HA2 1.006 4.967 3.960 0.001 0.000 0.288 277 G HA3 1.006 4.967 3.960 0.001 0.000 0.288 277 G C -1.275 173.697 174.900 0.119 0.000 1.399 277 G CA -0.239 44.924 45.100 0.105 0.000 0.859 277 G HN 1.415 nan 8.290 nan 0.000 0.479 278 A N -0.847 122.063 122.820 0.150 0.000 2.605 278 A HA 0.802 5.122 4.320 0.001 0.000 0.294 278 A C -1.694 176.025 177.584 0.225 0.000 1.062 278 A CA -0.701 51.423 52.037 0.145 0.000 0.682 278 A CB 1.065 20.125 19.000 0.100 0.000 1.278 278 A HN 2.021 nan 8.150 nan 0.000 0.410 279 Y N -0.673 119.641 120.300 0.022 0.000 2.457 279 Y HA 0.867 5.418 4.550 0.001 0.000 0.343 279 Y C 0.074 175.976 175.900 0.002 0.000 0.994 279 Y CA -0.447 57.658 58.100 0.009 0.000 1.031 279 Y CB 1.584 40.039 38.460 -0.008 0.000 1.246 279 Y HN 1.321 nan 8.280 nan 0.000 0.449 280 G N 0.197 109.019 108.800 0.038 0.000 2.682 280 G HA2 0.742 4.702 3.960 0.001 0.000 0.290 280 G HA3 0.742 4.702 3.960 0.001 0.000 0.290 280 G C -0.841 174.052 174.900 -0.012 0.000 1.425 280 G CA -0.539 44.532 45.100 -0.048 0.000 0.807 280 G HN 1.504 nan 8.290 nan 0.000 0.482 281 G N -0.948 107.826 108.800 -0.044 0.000 2.404 281 G HA2 0.402 4.362 3.960 0.001 0.000 0.253 281 G HA3 0.402 4.362 3.960 0.001 0.000 0.253 281 G C -0.887 173.970 174.900 -0.072 0.000 1.253 281 G CA -0.363 44.703 45.100 -0.057 0.000 0.917 281 G HN 0.702 nan 8.290 nan 0.000 0.480 282 K N 0.826 121.169 120.400 -0.095 0.000 2.511 282 K HA 0.374 4.694 4.320 0.001 0.000 0.280 282 K C 1.637 178.185 176.600 -0.088 0.000 1.008 282 K CA 0.797 57.028 56.287 -0.094 0.000 1.050 282 K CB 0.890 33.316 32.500 -0.122 0.000 0.889 282 K HN 0.827 nan 8.250 nan 0.000 0.484 283 A N 4.827 127.611 122.820 -0.059 0.000 1.892 283 A HA -0.230 4.090 4.320 0.001 0.000 0.218 283 A C 1.670 179.230 177.584 -0.040 0.000 1.188 283 A CA 2.025 54.035 52.037 -0.045 0.000 0.631 283 A CB -0.482 18.502 19.000 -0.027 0.000 0.822 283 A HN 0.944 nan 8.150 nan 0.000 0.447 284 E N -0.085 120.095 120.200 -0.034 0.000 2.153 284 E HA -0.004 4.347 4.350 0.001 0.000 0.194 284 E C 0.842 177.427 176.600 -0.025 0.000 0.988 284 E CA 0.577 56.979 56.400 0.004 0.000 0.811 284 E CB -0.329 29.401 29.700 0.050 0.000 0.746 284 E HN 0.736 nan 8.360 nan 0.000 0.466 288 Q N 0.324 120.165 119.800 0.068 0.000 2.451 288 Q HA 0.174 4.514 4.340 0.001 0.000 0.206 288 Q C 0.267 176.316 176.000 0.082 0.000 0.947 288 Q CA 0.610 56.471 55.803 0.096 0.000 0.937 288 Q CB 0.575 29.411 28.738 0.164 0.000 1.025 288 Q HN 0.063 nan 8.270 nan 0.000 0.511 289 V N 1.569 121.522 119.914 0.065 0.000 2.686 289 V HA 0.269 4.389 4.120 0.001 0.000 0.295 289 V C 0.428 176.540 176.094 0.028 0.000 1.055 289 V CA -0.663 61.673 62.300 0.061 0.000 1.050 289 V CB 1.075 32.944 31.823 0.078 0.000 0.984 289 V HN 0.212 nan 8.190 nan 0.000 0.482 290 A N 7.269 130.098 122.820 0.014 0.000 2.498 290 A HA 0.362 4.682 4.320 0.001 0.000 0.239 290 A C -0.959 176.609 177.584 -0.028 0.000 1.068 290 A CA -0.677 51.366 52.037 0.010 0.000 0.766 290 A CB -0.060 18.953 19.000 0.022 0.000 1.003 290 A HN 0.771 nan 8.150 nan 0.000 0.497 291 P HA 0.008 nan 4.420 nan 0.000 0.251 291 P C 1.160 178.478 177.300 0.030 0.000 1.223 291 P CA 0.867 63.985 63.100 0.029 0.000 0.796 291 P CB 0.439 32.155 31.700 0.027 0.000 1.068 292 S N -0.850 114.862 115.700 0.020 0.000 2.428 292 S HA 0.144 4.614 4.470 0.001 0.000 0.230 292 S C 1.105 175.726 174.600 0.034 0.000 1.014 292 S CA 1.064 59.277 58.200 0.022 0.000 0.957 292 S CB -0.529 62.678 63.200 0.012 0.000 0.784 292 S HN 0.306 nan 8.310 nan 0.000 0.499 293 G N 0.090 108.916 108.800 0.045 0.000 2.921 293 G HA2 0.534 4.495 3.960 0.001 0.000 0.291 293 G HA3 0.534 4.495 3.960 0.001 0.000 0.291 293 G C -2.717 172.225 174.900 0.071 0.000 1.370 293 G CA -0.685 44.450 45.100 0.057 0.000 0.847 293 G HN 0.052 nan 8.290 nan 0.000 0.532 294 P HA 0.206 nan 4.420 nan 0.000 0.251 294 P C 0.348 177.713 177.300 0.109 0.000 1.223 294 P CA 0.090 63.241 63.100 0.085 0.000 0.796 294 P CB 0.467 32.203 31.700 0.061 0.000 1.068 295 I N 0.820 121.453 120.570 0.105 0.000 2.363 295 I HA 0.079 4.249 4.170 0.001 0.000 0.292 295 I C 0.378 176.571 176.117 0.128 0.000 1.075 295 I CA -0.802 60.565 61.300 0.111 0.000 1.333 295 I CB -0.142 37.913 38.000 0.093 0.000 1.415 295 I HN -0.117 nan 8.210 nan 0.000 0.502 296 Y N 7.346 127.667 120.300 0.035 0.000 2.377 296 Y HA 0.249 4.799 4.550 0.001 0.000 0.330 296 Y C 0.131 176.056 175.900 0.040 0.000 1.108 296 Y CA 0.439 58.561 58.100 0.036 0.000 1.308 296 Y CB 0.438 38.912 38.460 0.024 0.000 1.216 296 Y HN 0.496 nan 8.280 nan 0.000 0.518 297 Q N 4.344 123.803 119.800 -0.567 0.000 2.327 297 Q HA 0.688 5.028 4.340 0.001 0.000 0.265 297 Q C -2.192 173.492 176.000 -0.526 0.000 0.993 297 Q CA -0.595 54.994 55.803 -0.357 0.000 0.885 297 Q CB 1.945 30.651 28.738 -0.053 0.000 1.379 297 Q HN 0.850 nan 8.270 nan 0.000 0.408 298 A N 1.295 123.925 122.820 -0.316 0.000 2.606 298 A HA 0.987 5.307 4.320 0.001 0.000 0.293 298 A C -1.115 176.451 177.584 -0.031 0.000 1.082 298 A CA -0.027 51.902 52.037 -0.181 0.000 0.685 298 A CB 2.067 20.979 19.000 -0.147 0.000 1.284 298 A HN 0.724 nan 8.150 nan 0.000 0.408 299 G N -0.649 108.151 108.800 -0.000 0.000 2.753 299 G HA2 0.491 4.451 3.960 0.001 0.000 0.295 299 G HA3 0.491 4.451 3.960 0.001 0.000 0.295 299 G C 0.160 175.079 174.900 0.031 0.000 1.437 299 G CA 0.473 45.589 45.100 0.027 0.000 1.094 299 G HN 0.650 nan 8.290 nan 0.000 0.540 300 T N 2.175 116.751 114.554 0.037 0.000 2.746 300 T HA -0.076 4.274 4.350 0.001 0.000 0.267 300 T C 2.008 176.724 174.700 0.027 0.000 1.039 300 T CA 0.781 62.901 62.100 0.034 0.000 1.142 300 T CB -0.066 68.823 68.868 0.034 0.000 0.866 300 T HN 0.221 nan 8.240 nan 0.000 0.444 301 L N 1.389 122.627 121.223 0.025 0.000 2.592 301 L HA 0.268 4.608 4.340 0.001 0.000 0.227 301 L C 0.723 177.608 176.870 0.024 0.000 1.127 301 L CA 0.423 55.275 54.840 0.019 0.000 0.884 301 L CB -0.883 41.187 42.059 0.017 0.000 1.065 301 L HN 0.137 nan 8.230 nan 0.000 0.457 302 S N 0.208 115.925 115.700 0.029 0.000 2.537 302 S HA 0.304 4.774 4.470 0.001 0.000 0.286 302 S C 1.307 175.925 174.600 0.029 0.000 1.299 302 S CA 0.545 58.764 58.200 0.030 0.000 1.067 302 S CB 0.680 63.897 63.200 0.028 0.000 0.864 302 S HN 0.608 nan 8.310 nan 0.000 0.494 303 G N 3.025 111.843 108.800 0.031 0.000 2.153 303 G HA2 -0.314 3.647 3.960 0.001 0.000 0.252 303 G HA3 -0.314 3.647 3.960 0.001 0.000 0.252 303 G C -0.119 174.808 174.900 0.044 0.000 0.994 303 G CA 0.219 45.339 45.100 0.033 0.000 0.698 303 G HN 0.987 nan 8.290 nan 0.000 0.521 304 N N 0.250 118.972 118.700 0.036 0.000 2.454 304 N HA 0.398 5.138 4.740 0.001 0.000 0.254 304 N C -0.504 175.033 175.510 0.044 0.000 1.228 304 N CA -0.749 52.319 53.050 0.031 0.000 0.900 304 N CB 0.917 39.402 38.487 -0.004 0.000 1.089 304 N HN 0.130 nan 8.380 nan 0.000 0.449 305 P HA -0.186 nan 4.420 nan 0.000 0.218 305 P C 1.338 178.671 177.300 0.054 0.000 1.148 305 P CA 0.636 63.786 63.100 0.084 0.000 0.822 305 P CB 0.158 31.958 31.700 0.166 0.000 0.784 306 L N -0.275 120.965 121.223 0.029 0.000 2.017 306 L HA -0.005 4.335 4.340 0.001 0.000 0.208 306 L C 1.533 178.426 176.870 0.038 0.000 1.073 306 L CA 1.304 56.160 54.840 0.027 0.000 0.745 306 L CB -1.433 40.630 42.059 0.007 0.000 0.894 306 L HN -0.108 nan 8.230 nan 0.000 0.432 310 A N 0.445 123.314 122.820 0.081 0.000 1.902 310 A HA 0.253 4.574 4.320 0.001 0.000 0.217 310 A C 2.327 179.951 177.584 0.066 0.000 1.181 310 A CA 2.535 54.615 52.037 0.071 0.000 0.623 310 A CB -1.288 17.747 19.000 0.058 0.000 0.818 310 A HN 1.376 nan 8.150 nan 0.000 0.443 311 G N -1.788 107.047 108.800 0.059 0.000 2.421 311 G HA2 -0.263 3.697 3.960 0.001 0.000 0.216 311 G HA3 -0.263 3.697 3.960 0.001 0.000 0.216 311 G C 1.571 176.477 174.900 0.010 0.000 1.171 311 G CA 1.258 46.369 45.100 0.019 0.000 0.775 311 G HN 0.550 nan 8.290 nan 0.000 0.543 312 Y N 1.506 121.789 120.300 -0.028 0.000 2.145 312 Y HA -0.106 4.445 4.550 0.000 0.000 0.286 312 Y C 2.850 178.745 175.900 -0.009 0.000 1.145 312 Y CA 2.088 60.172 58.100 -0.026 0.000 1.148 312 Y CB 0.072 38.526 38.460 -0.010 0.000 0.981 312 Y HN 0.149 nan 8.280 nan 0.000 0.507 313 E N -0.651 119.587 120.200 0.064 0.000 2.150 313 E HA -0.136 4.214 4.350 0.001 0.000 0.193 313 E C 2.160 178.732 176.600 -0.046 0.000 0.985 313 E CA 1.526 57.925 56.400 -0.002 0.000 0.814 313 E CB -0.538 29.202 29.700 0.067 0.000 0.752 313 E HN 0.503 nan 8.360 nan 0.000 0.466 314 T N 1.740 116.304 114.554 0.017 0.000 2.668 314 T HA -0.032 4.319 4.350 0.001 0.000 0.262 314 T C 2.121 176.902 174.700 0.135 0.000 1.045 314 T CA 0.756 62.945 62.100 0.149 0.000 1.152 314 T CB -0.208 68.721 68.868 0.101 0.000 0.864 314 T HN 0.090 nan 8.240 nan 0.000 0.419 315 L N 0.741 121.910 121.223 -0.089 0.000 2.093 315 L HA -0.019 4.321 4.340 0.001 0.000 0.208 315 L C 2.711 179.498 176.870 -0.138 0.000 1.085 315 L CA 0.755 55.495 54.840 -0.167 0.000 0.755 315 L CB -0.757 41.073 42.059 -0.380 0.000 0.904 315 L HN 0.131 nan 8.230 nan 0.000 0.435 316 V N 0.042 119.770 119.914 -0.309 0.000 2.469 316 V HA -0.300 3.820 4.120 0.001 0.000 0.251 316 V C 2.348 178.384 176.094 -0.097 0.000 1.064 316 V CA 1.802 63.923 62.300 -0.299 0.000 1.066 316 V CB -0.224 31.241 31.823 -0.595 0.000 0.667 316 V HN 0.545 nan 8.190 nan 0.000 0.461 317 Q N -0.653 119.103 119.800 -0.074 0.000 2.435 317 Q HA 0.091 4.431 4.340 0.001 0.000 0.207 317 Q C 0.358 176.406 176.000 0.080 0.000 0.956 317 Q CA 0.251 56.012 55.803 -0.070 0.000 0.917 317 Q CB 0.092 28.636 28.738 -0.324 0.000 0.997 317 Q HN 0.512 nan 8.270 nan 0.000 0.497 318 L N 1.655 123.001 121.223 0.204 0.000 2.290 318 L HA 0.213 4.554 4.340 0.001 0.000 0.284 318 L C 0.402 177.501 176.870 0.382 0.000 1.078 318 L CA -0.379 54.641 54.840 0.299 0.000 0.815 318 L CB 1.038 43.331 42.059 0.390 0.000 1.162 318 L HN 0.036 nan 8.230 nan 0.000 0.435 319 T N -0.600 114.123 114.554 0.282 0.000 2.907 319 T HA 0.463 4.814 4.350 0.001 0.000 0.290 319 T C -2.264 172.475 174.700 0.065 0.000 1.066 319 T CA -2.019 60.167 62.100 0.144 0.000 1.012 319 T CB 2.001 70.871 68.868 0.003 0.000 1.184 319 T HN 0.177 nan 8.240 nan 0.000 0.522 320 P HA -0.017 nan 4.420 nan 0.000 0.219 320 P C 0.982 178.305 177.300 0.039 0.000 1.146 320 P CA 0.929 63.921 63.100 -0.179 0.000 0.808 320 P CB 0.045 31.529 31.700 -0.360 0.000 0.779 321 E N -0.834 119.341 120.200 -0.041 0.000 2.150 321 E HA -0.095 4.255 4.350 0.001 0.000 0.193 321 E C 2.070 178.585 176.600 -0.141 0.000 0.985 321 E CA 1.081 57.444 56.400 -0.062 0.000 0.814 321 E CB -1.003 28.655 29.700 -0.070 0.000 0.752 321 E HN 0.175 nan 8.360 nan 0.000 0.466 322 S N 0.068 115.634 115.700 -0.224 0.000 2.370 322 S HA -0.182 4.288 4.470 0.001 0.000 0.226 322 S C 1.601 175.620 174.600 -0.968 0.000 1.033 322 S CA 1.286 59.112 58.200 -0.623 0.000 1.011 322 S CB -0.405 62.380 63.200 -0.691 0.000 0.852 322 S HN 0.360 nan 8.310 nan 0.000 0.457 323 Y N 0.879 121.026 120.300 -0.255 0.000 2.337 323 Y HA 0.030 4.581 4.550 0.000 0.000 0.293 323 Y C 2.440 178.346 175.900 0.011 0.000 1.123 323 Y CA 0.151 58.252 58.100 0.000 0.000 1.201 323 Y CB -0.698 37.865 38.460 0.171 0.000 1.011 323 Y HN 0.036 nan 8.280 nan 0.000 0.545 324 V N -0.057 119.901 119.914 0.072 0.000 2.343 324 V HA -0.258 3.863 4.120 0.001 0.000 0.247 324 V C 2.236 178.332 176.094 0.003 0.000 1.051 324 V CA 2.130 64.459 62.300 0.049 0.000 1.036 324 V CB -0.406 31.429 31.823 0.019 0.000 0.654 324 V HN 0.254 nan 8.190 nan 0.000 0.451 325 E N -0.171 119.965 120.200 -0.106 0.000 2.106 325 E HA -0.138 4.212 4.350 0.001 0.000 0.192 325 E C 1.898 178.486 176.600 -0.021 0.000 0.984 325 E CA 1.198 57.532 56.400 -0.109 0.000 0.806 325 E CB -0.253 29.337 29.700 -0.183 0.000 0.750 325 E HN 0.517 nan 8.360 nan 0.000 0.458 326 F N 1.268 121.209 119.950 -0.015 0.000 2.102 326 F HA -0.110 4.418 4.527 0.001 0.000 0.298 326 F C 2.198 178.003 175.800 0.007 0.000 1.105 326 F CA 1.352 59.342 58.000 -0.016 0.000 1.239 326 F CB -0.839 38.145 39.000 -0.027 0.000 0.991 326 F HN 0.130 nan 8.300 nan 0.000 0.474 327 E N -0.293 120.043 120.200 0.225 0.000 2.085 327 E HA -0.247 4.103 4.350 0.001 0.000 0.194 327 E C 2.398 179.054 176.600 0.094 0.000 0.994 327 E CA 1.095 57.578 56.400 0.139 0.000 0.801 327 E CB -0.215 29.565 29.700 0.134 0.000 0.743 327 E HN 0.295 nan 8.360 nan 0.000 0.453 328 R N 1.222 121.771 120.500 0.080 0.000 2.073 328 R HA -0.148 4.193 4.340 0.001 0.000 0.234 328 R C 2.095 178.431 176.300 0.059 0.000 1.134 328 R CA 1.572 57.706 56.100 0.057 0.000 0.952 328 R CB 0.084 30.409 30.300 0.042 0.000 0.850 328 R HN -0.000 nan 8.270 nan 0.000 0.433 329 K N -0.296 120.152 120.400 0.080 0.000 2.097 329 K HA -0.064 4.256 4.320 0.001 0.000 0.205 329 K C 2.078 178.710 176.600 0.053 0.000 1.050 329 K CA 1.203 57.538 56.287 0.080 0.000 0.938 329 K CB -0.084 32.486 32.500 0.118 0.000 0.718 329 K HN 0.209 nan 8.250 nan 0.000 0.442 330 A N 1.723 124.574 122.820 0.051 0.000 1.930 330 A HA -0.111 4.209 4.320 0.001 0.000 0.217 330 A C 1.558 179.141 177.584 -0.001 0.000 1.175 330 A CA 1.642 53.683 52.037 0.006 0.000 0.627 330 A CB -0.750 18.253 19.000 0.006 0.000 0.815 330 A HN 0.436 nan 8.150 nan 0.000 0.443 334 E N 1.638 121.803 120.200 -0.058 0.000 2.038 334 E HA -0.252 4.098 4.350 0.001 0.000 0.195 334 E C 1.899 178.469 176.600 -0.050 0.000 1.000 334 E CA 1.887 58.251 56.400 -0.060 0.000 0.803 334 E CB 0.091 29.764 29.700 -0.044 0.000 0.750 334 E HN 0.475 nan 8.360 nan 0.000 0.448 335 A N 0.799 123.600 122.820 -0.032 0.000 1.883 335 A HA -0.159 4.162 4.320 0.001 0.000 0.217 335 A C 2.462 180.026 177.584 -0.034 0.000 1.186 335 A CA 2.115 54.136 52.037 -0.026 0.000 0.624 335 A CB -1.383 17.610 19.000 -0.012 0.000 0.822 335 A HN 0.489 nan 8.150 nan 0.000 0.444 336 G N -0.532 108.249 108.800 -0.031 0.000 2.402 336 G HA2 -0.100 3.861 3.960 0.001 0.000 0.216 336 G HA3 -0.100 3.861 3.960 0.001 0.000 0.216 336 G C 1.580 176.454 174.900 -0.043 0.000 1.162 336 G CA 0.987 46.070 45.100 -0.028 0.000 0.777 336 G HN 0.426 nan 8.290 nan 0.000 0.539 337 L N -0.268 120.915 121.223 -0.066 0.000 2.056 337 L HA 0.014 4.355 4.340 0.001 0.000 0.207 337 L C 2.917 179.691 176.870 -0.160 0.000 1.078 337 L CA 1.176 55.956 54.840 -0.100 0.000 0.749 337 L CB -0.379 41.603 42.059 -0.129 0.000 0.901 337 L HN 0.167 nan 8.230 nan 0.000 0.433 338 R N 0.942 121.354 120.500 -0.148 0.000 2.083 338 R HA -0.225 4.115 4.340 0.001 0.000 0.237 338 R C 2.623 178.804 176.300 -0.198 0.000 1.137 338 R CA 2.183 58.169 56.100 -0.191 0.000 0.951 338 R CB -0.205 30.058 30.300 -0.062 0.000 0.851 338 R HN 0.247 nan 8.270 nan 0.000 0.434 339 K N 0.325 120.660 120.400 -0.108 0.000 2.057 339 K HA -0.042 4.278 4.320 0.001 0.000 0.207 339 K C 2.112 178.661 176.600 -0.084 0.000 1.049 339 K CA 1.622 57.861 56.287 -0.080 0.000 0.931 339 K CB -1.149 31.323 32.500 -0.045 0.000 0.714 339 K HN 0.511 nan 8.250 nan 0.000 0.440 340 A N 0.962 123.747 122.820 -0.058 0.000 1.902 340 A HA 0.252 4.572 4.320 0.001 0.000 0.217 340 A C 2.794 180.387 177.584 0.014 0.000 1.181 340 A CA 2.202 54.253 52.037 0.024 0.000 0.623 340 A CB -0.843 18.189 19.000 0.053 0.000 0.818 340 A HN 0.926 nan 8.150 nan 0.000 0.443 341 A N -0.429 122.293 122.820 -0.163 0.000 1.930 341 A HA -0.129 4.191 4.320 0.001 0.000 0.217 341 A C 1.931 179.392 177.584 -0.205 0.000 1.175 341 A CA 1.585 53.475 52.037 -0.245 0.000 0.627 341 A CB -0.468 18.162 19.000 -0.616 0.000 0.815 341 A HN 0.628 nan 8.150 nan 0.000 0.443 342 E N -0.452 119.601 120.200 -0.244 0.000 2.072 342 E HA -0.190 4.160 4.350 0.001 0.000 0.191 342 E C 2.084 178.634 176.600 -0.082 0.000 0.985 342 E CA 1.265 57.611 56.400 -0.091 0.000 0.801 342 E CB -0.124 29.539 29.700 -0.061 0.000 0.750 342 E HN 0.616 nan 8.360 nan 0.000 0.452 343 K N 0.287 120.602 120.400 -0.143 0.000 2.103 343 K HA -0.163 4.157 4.320 0.001 0.000 0.207 343 K C 1.345 177.699 176.600 -0.409 0.000 1.048 343 K CA 1.233 57.352 56.287 -0.280 0.000 0.930 343 K CB 0.065 32.345 32.500 -0.367 0.000 0.716 343 K HN 0.257 nan 8.250 nan 0.000 0.444 344 H N -1.222 117.827 119.070 -0.034 0.000 2.520 344 H HA 0.139 4.696 4.556 0.001 0.000 0.284 344 H C 0.511 175.830 175.328 -0.016 0.000 1.037 344 H CA 0.591 56.621 56.048 -0.029 0.000 1.168 344 H CB 0.770 30.506 29.762 -0.043 0.000 1.497 344 H HN 0.455 nan 8.280 nan 0.000 0.547 345 G N 2.157 110.993 108.800 0.060 0.000 2.338 345 G HA2 -0.248 3.713 3.960 0.001 0.000 0.296 345 G HA3 -0.248 3.713 3.960 0.001 0.000 0.296 345 G C -0.020 174.955 174.900 0.125 0.000 1.040 345 G CA -0.038 45.112 45.100 0.085 0.000 1.004 345 G HN 0.225 nan 8.290 nan 0.000 0.509 346 I N 1.186 121.838 120.570 0.137 0.000 2.331 346 I HA 0.298 4.469 4.170 0.001 0.000 0.292 346 I C -1.618 174.709 176.117 0.351 0.000 0.998 346 I CA -3.205 58.209 61.300 0.191 0.000 1.267 346 I CB 0.889 38.964 38.000 0.124 0.000 1.386 346 I HN -0.026 nan 8.210 nan 0.000 0.476 347 P HA 0.098 nan 4.420 nan 0.000 0.264 347 P C -0.770 176.731 177.300 0.336 0.000 1.193 347 P CA 0.660 63.953 63.100 0.322 0.000 0.763 347 P CB 0.279 32.155 31.700 0.294 0.000 0.810 348 H N 0.945 120.061 119.070 0.077 0.000 3.046 348 H HA 0.516 5.072 4.556 0.001 0.000 0.361 348 H C -1.860 173.496 175.328 0.046 0.000 1.235 348 H CA -0.809 55.225 56.048 -0.024 0.000 1.146 348 H CB 1.618 31.308 29.762 -0.121 0.000 1.859 348 H HN 0.568 nan 8.280 nan 0.000 0.548 349 H N 1.907 120.953 119.070 -0.039 0.000 3.017 349 H HA 0.516 5.072 4.556 0.001 0.000 0.340 349 H C -1.422 173.963 175.328 0.095 0.000 1.014 349 H CA -0.388 55.647 56.048 -0.022 0.000 1.341 349 H CB 1.016 30.756 29.762 -0.038 0.000 1.739 349 H HN 0.603 nan 8.280 nan 0.000 0.506 350 I N 4.477 124.882 120.570 -0.275 0.000 2.354 350 I HA 0.288 4.459 4.170 0.001 0.000 0.292 350 I C -0.388 175.657 176.117 -0.120 0.000 0.989 350 I CA -0.748 60.482 61.300 -0.116 0.000 1.188 350 I CB 1.274 39.209 38.000 -0.107 0.000 1.342 350 I HN 0.557 nan 8.210 nan 0.000 0.457 351 N N 6.073 124.826 118.700 0.088 0.000 2.405 351 N HA 0.543 5.283 4.740 0.001 0.000 0.299 351 N C -0.895 174.643 175.510 0.047 0.000 1.075 351 N CA -0.634 52.489 53.050 0.123 0.000 0.884 351 N CB 2.339 40.990 38.487 0.274 0.000 1.194 351 N HN 0.522 nan 8.380 nan 0.000 0.491 352 R N 0.723 121.253 120.500 0.050 0.000 2.564 352 R HA 0.749 5.089 4.340 0.001 0.000 0.284 352 R C -1.846 174.502 176.300 0.079 0.000 1.031 352 R CA -0.691 55.428 56.100 0.031 0.000 0.904 352 R CB 1.391 31.700 30.300 0.015 0.000 1.199 352 R HN 0.611 nan 8.270 nan 0.000 0.443 353 A N 3.022 125.873 122.820 0.052 0.000 2.476 353 A HA 0.604 4.924 4.320 0.001 0.000 0.280 353 A C 0.369 177.871 177.584 -0.138 0.000 1.081 353 A CA 0.038 52.121 52.037 0.076 0.000 0.753 353 A CB 1.119 20.207 19.000 0.147 0.000 1.248 353 A HN 1.084 nan 8.150 nan 0.000 0.424 354 G N 2.195 110.851 108.800 -0.240 0.000 2.629 354 G HA2 -0.140 3.821 3.960 0.001 0.000 0.313 354 G HA3 -0.140 3.821 3.960 0.001 0.000 0.313 354 G C 1.036 175.877 174.900 -0.100 0.000 1.217 354 G CA 1.311 46.180 45.100 -0.386 0.000 0.994 354 G HN 2.370 nan 8.290 nan 0.000 0.549 358 G N 6.813 115.494 108.800 -0.198 0.000 2.706 358 G HA2 0.646 4.606 3.960 0.001 0.000 0.297 358 G HA3 0.646 4.606 3.960 0.001 0.000 0.297 358 G C -2.199 172.499 174.900 -0.336 0.000 1.403 358 G CA -0.555 44.350 45.100 -0.325 0.000 0.954 358 G HN 0.669 nan 8.290 nan 0.000 0.500 359 I N 0.983 121.286 120.570 -0.444 0.000 2.378 359 I HA 0.692 4.862 4.170 0.001 0.000 0.291 359 I C -1.270 174.481 176.117 -0.610 0.000 0.992 359 I CA -1.127 59.920 61.300 -0.421 0.000 1.154 359 I CB 0.961 38.706 38.000 -0.425 0.000 1.315 359 I HN 0.301 nan 8.210 nan 0.000 0.448 360 F N 6.647 126.436 119.950 -0.269 0.000 2.443 360 F HA 0.397 4.924 4.527 0.001 0.000 0.335 360 F C -0.192 175.441 175.800 -0.278 0.000 1.104 360 F CA -0.399 57.477 58.000 -0.206 0.000 1.013 360 F CB 1.205 40.162 39.000 -0.072 0.000 1.136 360 F HN 0.295 nan 8.300 nan 0.000 0.470 361 F N 1.777 121.847 119.950 0.200 0.000 2.669 361 F HA 0.284 4.811 4.527 0.001 0.000 0.353 361 F C 0.576 176.487 175.800 0.185 0.000 1.192 361 F CA -0.011 58.116 58.000 0.212 0.000 1.317 361 F CB -0.083 39.077 39.000 0.266 0.000 1.652 361 F HN 0.303 nan 8.300 nan 0.000 0.608 362 T N -1.068 113.619 114.554 0.221 0.000 2.982 362 T HA 0.172 4.522 4.350 0.001 0.000 0.321 362 T C 0.443 175.181 174.700 0.064 0.000 1.229 362 T CA -0.660 61.514 62.100 0.124 0.000 1.044 362 T CB 1.273 70.173 68.868 0.054 0.000 1.184 362 T HN 0.150 nan 8.240 nan 0.000 0.477 363 D N 1.930 122.345 120.400 0.024 0.000 2.323 363 D HA 0.059 4.700 4.640 0.001 0.000 0.209 363 D C 0.487 176.762 176.300 -0.042 0.000 0.973 363 D CA 0.577 54.559 54.000 -0.029 0.000 0.874 363 D CB 0.423 41.209 40.800 -0.023 0.000 0.930 363 D HN 0.652 nan 8.370 nan 0.000 0.521 364 E N 2.161 122.314 120.200 -0.078 0.000 2.442 364 E HA 0.040 4.390 4.350 0.001 0.000 0.262 364 E C -2.212 174.202 176.600 -0.309 0.000 1.004 364 E CA -1.172 55.140 56.400 -0.147 0.000 0.928 364 E CB 0.384 29.993 29.700 -0.151 0.000 0.937 364 E HN 0.075 nan 8.360 nan 0.000 0.446 365 P HA 0.011 nan 4.420 nan 0.000 0.275 365 P C -0.421 176.479 177.300 -0.667 0.000 1.276 365 P CA -0.040 62.707 63.100 -0.588 0.000 0.782 365 P CB 0.397 31.962 31.700 -0.225 0.000 0.851 366 V N 6.465 125.731 119.914 -1.080 0.000 2.341 366 V HA -0.015 4.106 4.120 0.001 0.000 0.248 366 V C 1.734 177.584 176.094 -0.408 0.000 1.107 366 V CA 0.425 62.287 62.300 -0.731 0.000 1.069 366 V CB -0.878 30.268 31.823 -1.128 0.000 1.177 366 V HN 0.527 nan 8.190 nan 0.000 0.492 367 I N 1.190 121.598 120.570 -0.270 0.000 4.227 367 I HA 0.451 4.621 4.170 0.001 0.000 0.334 367 I C 0.435 176.505 176.117 -0.078 0.000 1.341 367 I CA -0.160 61.053 61.300 -0.145 0.000 1.123 367 I CB 0.383 38.298 38.000 -0.141 0.000 1.097 367 I HN 0.654 nan 8.210 nan 0.000 0.399 368 N N -1.681 116.969 118.700 -0.084 0.000 3.106 368 N HA 0.125 4.865 4.740 0.001 0.000 0.253 368 N C 0.021 175.549 175.510 0.030 0.000 1.506 368 N CA -0.862 52.196 53.050 0.013 0.000 0.876 368 N CB 0.350 38.848 38.487 0.018 0.000 1.452 368 N HN -0.093 nan 8.380 nan 0.000 0.542 369 Y N 0.255 120.521 120.300 -0.056 0.000 2.181 369 Y HA -0.122 4.428 4.550 0.001 0.000 0.288 369 Y C 1.772 177.632 175.900 -0.068 0.000 1.146 369 Y CA 2.101 60.160 58.100 -0.067 0.000 1.164 369 Y CB -0.564 37.858 38.460 -0.063 0.000 0.982 369 Y HN 0.859 nan 8.280 nan 0.000 0.515 370 D N -0.479 119.869 120.400 -0.087 0.000 2.104 370 D HA -0.211 4.429 4.640 0.001 0.000 0.194 370 D C 2.206 178.401 176.300 -0.176 0.000 0.994 370 D CA 1.766 55.666 54.000 -0.168 0.000 0.830 370 D CB -0.330 40.419 40.800 -0.084 0.000 0.959 370 D HN 0.362 nan 8.370 nan 0.000 0.452 371 A N 0.170 122.894 122.820 -0.159 0.000 1.930 371 A HA 0.112 4.433 4.320 0.001 0.000 0.217 371 A C 2.330 179.775 177.584 -0.231 0.000 1.175 371 A CA 1.881 53.798 52.037 -0.200 0.000 0.627 371 A CB -0.916 17.936 19.000 -0.247 0.000 0.815 371 A HN 0.328 nan 8.150 nan 0.000 0.443 372 A N -0.091 122.601 122.820 -0.213 0.000 1.930 372 A HA -0.130 4.191 4.320 0.001 0.000 0.217 372 A C 2.014 179.685 177.584 0.146 0.000 1.175 372 A CA 1.753 53.725 52.037 -0.107 0.000 0.627 372 A CB -0.379 18.713 19.000 0.154 0.000 0.815 372 A HN 0.508 nan 8.150 nan 0.000 0.443 373 K N 0.609 120.981 120.400 -0.046 0.000 2.442 373 K HA -0.068 4.252 4.320 0.001 0.000 0.198 373 K C 1.910 178.510 176.600 0.000 0.000 1.042 373 K CA 1.094 57.352 56.287 -0.048 0.000 0.958 373 K CB -0.088 32.201 32.500 -0.352 0.000 0.766 373 K HN 0.657 nan 8.250 nan 0.000 0.474 374 S N -0.315 115.366 115.700 -0.032 0.000 2.561 374 S HA 0.033 4.503 4.470 0.001 0.000 0.225 374 S C 0.624 175.237 174.600 0.020 0.000 0.977 374 S CA -0.312 57.871 58.200 -0.027 0.000 0.926 374 S CB 0.029 63.191 63.200 -0.062 0.000 0.769 374 S HN -0.055 nan 8.310 nan 0.000 0.533 375 S N 3.616 119.361 115.700 0.075 0.000 2.558 375 S HA 0.124 4.594 4.470 0.001 0.000 0.288 375 S C 0.144 174.805 174.600 0.102 0.000 1.318 375 S CA -0.377 57.902 58.200 0.130 0.000 1.056 375 S CB 0.096 63.377 63.200 0.134 0.000 0.853 375 S HN 0.554 nan 8.310 nan 0.000 0.505 376 N N 2.951 121.728 118.700 0.128 0.000 2.415 376 N HA 0.111 4.852 4.740 0.001 0.000 0.250 376 N C 0.773 176.326 175.510 0.071 0.000 1.127 376 N CA -0.104 52.941 53.050 -0.009 0.000 0.945 376 N CB 0.072 38.404 38.487 -0.259 0.000 1.196 376 N HN 0.561 nan 8.380 nan 0.000 0.499 377 L N 1.767 123.024 121.223 0.058 0.000 2.201 377 L HA -0.159 4.181 4.340 0.001 0.000 0.212 377 L C 2.180 179.121 176.870 0.118 0.000 1.105 377 L CA 0.558 55.466 54.840 0.113 0.000 0.775 377 L CB -0.296 41.823 42.059 0.101 0.000 0.913 377 L HN 0.426 nan 8.230 nan 0.000 0.440 378 Q N -0.647 119.178 119.800 0.042 0.000 2.046 378 Q HA -0.113 4.227 4.340 0.001 0.000 0.200 378 Q C 2.169 178.249 176.000 0.133 0.000 0.975 378 Q CA 1.293 57.130 55.803 0.058 0.000 0.836 378 Q CB -0.483 28.258 28.738 0.004 0.000 0.896 378 Q HN 0.459 nan 8.270 nan 0.000 0.428 379 F N -0.064 119.820 119.950 -0.111 0.000 2.134 379 F HA -0.027 4.500 4.527 0.001 0.000 0.299 379 F C 2.012 177.478 175.800 -0.556 0.000 1.097 379 F CA 0.255 58.068 58.000 -0.313 0.000 1.264 379 F CB -1.268 37.531 39.000 -0.335 0.000 1.001 379 F HN 0.250 nan 8.300 nan 0.000 0.479 380 F N 0.746 120.504 119.950 -0.321 0.000 2.095 380 F HA -0.145 4.383 4.527 0.000 0.000 0.298 380 F C 2.344 178.153 175.800 0.015 0.000 1.104 380 F CA 1.631 59.488 58.000 -0.239 0.000 1.232 380 F CB -0.650 38.359 39.000 0.014 0.000 0.987 380 F HN -0.087 nan 8.300 nan 0.000 0.475 381 A N 0.315 123.128 122.820 -0.011 0.000 1.902 381 A HA -0.054 4.266 4.320 0.001 0.000 0.217 381 A C 2.404 179.960 177.584 -0.047 0.000 1.181 381 A CA 1.808 53.837 52.037 -0.012 0.000 0.623 381 A CB -1.572 17.475 19.000 0.080 0.000 0.818 381 A HN 0.514 nan 8.150 nan 0.000 0.443 382 A N -1.442 121.349 122.820 -0.048 0.000 1.902 382 A HA -0.091 4.229 4.320 0.001 0.000 0.217 382 A C 2.147 179.668 177.584 -0.106 0.000 1.181 382 A CA 1.664 53.670 52.037 -0.053 0.000 0.623 382 A CB -0.839 18.143 19.000 -0.030 0.000 0.818 382 A HN 0.752 nan 8.150 nan 0.000 0.443 383 Y N -1.254 118.855 120.300 -0.317 0.000 2.114 383 Y HA -0.289 4.261 4.550 0.001 0.000 0.284 383 Y C 2.229 177.956 175.900 -0.289 0.000 1.143 383 Y CA 2.106 60.014 58.100 -0.319 0.000 1.135 383 Y CB -0.776 37.432 38.460 -0.420 0.000 0.980 383 Y HN 0.402 nan 8.280 nan 0.000 0.499 384 Y N 1.129 121.122 120.300 -0.512 0.000 2.081 384 Y HA -0.330 4.220 4.550 0.001 0.000 0.280 384 Y C 2.931 178.671 175.900 -0.267 0.000 1.163 384 Y CA 2.532 60.343 58.100 -0.482 0.000 1.135 384 Y CB -0.602 37.542 38.460 -0.526 0.000 0.970 384 Y HN 0.124 nan 8.280 nan 0.000 0.498 385 R N 0.532 120.994 120.500 -0.064 0.000 2.091 385 R HA -0.191 4.149 4.340 0.001 0.000 0.238 385 R C 1.037 177.265 176.300 -0.119 0.000 1.136 385 R CA 1.447 57.524 56.100 -0.038 0.000 0.959 385 R CB -0.340 29.965 30.300 0.008 0.000 0.856 385 R HN 0.293 nan 8.270 nan 0.000 0.437 389 E N 0.930 121.189 120.200 0.099 0.000 2.118 389 E HA -0.198 4.152 4.350 0.001 0.000 0.195 389 E C 1.820 178.424 176.600 0.008 0.000 0.992 389 E CA 1.284 57.730 56.400 0.076 0.000 0.804 389 E CB -0.065 29.654 29.700 0.031 0.000 0.741 389 E HN 0.537 nan 8.360 nan 0.000 0.458 390 Q N -0.731 119.057 119.800 -0.021 0.000 2.444 390 Q HA 0.098 4.438 4.340 0.001 0.000 0.206 390 Q C 0.712 176.700 176.000 -0.021 0.000 0.948 390 Q CA 0.648 56.429 55.803 -0.037 0.000 0.946 390 Q CB 0.537 29.239 28.738 -0.060 0.000 1.027 390 Q HN 0.373 nan 8.270 nan 0.000 0.513 391 G N 0.397 109.204 108.800 0.011 0.000 2.212 391 G HA2 -0.217 3.743 3.960 0.001 0.000 0.255 391 G HA3 -0.217 3.743 3.960 0.001 0.000 0.255 391 G C -0.197 174.796 174.900 0.155 0.000 1.062 391 G CA 0.204 45.296 45.100 -0.015 0.000 0.815 391 G HN 0.183 nan 8.290 nan 0.000 0.497 392 V N 0.366 120.419 119.914 0.232 0.000 2.487 392 V HA 0.665 4.785 4.120 0.001 0.000 0.298 392 V C -0.332 175.925 176.094 0.272 0.000 1.028 392 V CA -0.988 61.456 62.300 0.241 0.000 0.860 392 V CB 1.749 33.642 31.823 0.117 0.000 0.991 392 V HN 0.395 nan 8.190 nan 0.000 0.427 393 F N 6.612 126.631 119.950 0.116 0.000 2.293 393 F HA 0.650 5.178 4.527 0.000 0.000 0.370 393 F C -0.444 175.397 175.800 0.070 0.000 1.090 393 F CA -0.960 57.016 58.000 -0.040 0.000 1.133 393 F CB 0.279 39.191 39.000 -0.147 0.000 1.360 393 F HN 0.307 nan 8.300 nan 0.000 0.489 394 L N 6.058 127.201 121.223 -0.134 0.000 2.400 394 L HA 0.541 4.881 4.340 0.001 0.000 0.264 394 L C -2.165 174.570 176.870 -0.226 0.000 1.061 394 L CA -2.371 52.417 54.840 -0.087 0.000 0.799 394 L CB 0.922 43.030 42.059 0.081 0.000 1.240 394 L HN 0.352 nan 8.230 nan 0.000 0.461 395 P HA 0.044 nan 4.420 nan 0.000 0.267 395 P C -2.366 174.886 177.300 -0.079 0.000 1.209 395 P CA -0.851 61.973 63.100 -0.461 0.000 0.763 395 P CB -0.029 31.462 31.700 -0.348 0.000 0.816 396 P HA 0.062 nan 4.420 nan 0.000 0.226 396 P C -0.620 176.560 177.300 -0.200 0.000 1.783 396 P CA 0.487 63.216 63.100 -0.618 0.000 0.980 396 P CB -0.059 31.024 31.700 -1.029 0.000 1.967 397 S N 0.824 116.503 115.700 -0.034 0.000 2.560 397 S HA 0.153 4.624 4.470 0.001 0.000 0.283 397 S C 0.747 174.874 174.600 -0.788 0.000 1.141 397 S CA -0.429 57.650 58.200 -0.201 0.000 0.902 397 S CB 1.540 64.736 63.200 -0.008 0.000 1.104 397 S HN 0.047 nan 8.310 nan 0.000 0.454 398 Q N 2.841 121.822 119.800 -1.364 0.000 2.224 398 Q HA 0.140 4.481 4.340 0.001 0.000 0.203 398 Q C 0.031 175.392 176.000 -1.064 0.000 0.970 398 Q CA 1.921 56.712 55.803 -1.687 0.000 0.865 398 Q CB -0.283 27.603 28.738 -1.420 0.000 0.922 398 Q HN 0.721 nan 8.270 nan 0.000 0.445 399 F N 1.441 121.230 119.950 -0.269 0.000 2.913 399 F HA 0.374 4.901 4.527 0.001 0.000 0.306 399 F C -0.055 175.696 175.800 -0.081 0.000 1.205 399 F CA -0.113 57.833 58.000 -0.090 0.000 1.359 399 F CB 0.038 39.049 39.000 0.018 0.000 1.260 399 F HN -0.118 nan 8.300 nan 0.000 0.545 400 E N -0.420 119.720 120.200 -0.100 0.000 2.392 400 E HA 0.459 4.809 4.350 0.001 0.000 0.279 400 E C -0.016 176.439 176.600 -0.242 0.000 0.964 400 E CA -0.592 55.779 56.400 -0.049 0.000 0.777 400 E CB 2.224 32.013 29.700 0.149 0.000 1.249 400 E HN 0.255 nan 8.360 nan 0.000 0.449 401 G N 0.632 109.235 108.800 -0.329 0.000 2.535 401 G HA2 0.577 4.537 3.960 0.001 0.000 0.303 401 G HA3 0.577 4.537 3.960 0.001 0.000 0.303 401 G C -0.357 174.221 174.900 -0.536 0.000 1.237 401 G CA -0.581 44.251 45.100 -0.446 0.000 0.986 401 G HN 0.270 nan 8.290 nan 0.000 0.494 402 L N -0.097 120.854 121.223 -0.454 0.000 2.312 402 L HA 0.402 4.742 4.340 0.001 0.000 0.281 402 L C -0.848 175.790 176.870 -0.388 0.000 1.070 402 L CA -0.427 54.217 54.840 -0.327 0.000 0.805 402 L CB 1.181 43.068 42.059 -0.286 0.000 1.174 402 L HN 0.277 nan 8.230 nan 0.000 0.434 403 F N 3.169 123.086 119.950 -0.056 0.000 2.420 403 F HA 0.485 5.013 4.527 0.001 0.000 0.342 403 F C 0.231 175.956 175.800 -0.126 0.000 1.113 403 F CA -0.422 57.511 58.000 -0.111 0.000 1.059 403 F CB 1.220 40.142 39.000 -0.130 0.000 1.128 403 F HN 0.222 nan 8.300 nan 0.000 0.475 404 L N 2.461 123.631 121.223 -0.088 0.000 2.352 404 L HA 0.643 4.983 4.340 0.001 0.000 0.269 404 L C 0.132 176.920 176.870 -0.136 0.000 1.034 404 L CA -0.557 54.138 54.840 -0.242 0.000 0.806 404 L CB 1.961 43.889 42.059 -0.218 0.000 1.244 404 L HN 0.747 nan 8.230 nan 0.000 0.447 405 S N -2.058 113.741 115.700 0.164 0.000 2.634 405 S HA 0.298 4.768 4.470 0.001 0.000 0.296 405 S C 0.588 175.490 174.600 0.505 0.000 1.104 405 S CA 0.008 58.396 58.200 0.313 0.000 0.920 405 S CB 1.660 65.025 63.200 0.274 0.000 1.111 405 S HN 0.726 nan 8.310 nan 0.000 0.493 406 T N -1.519 113.280 114.554 0.407 0.000 3.098 406 T HA 0.019 4.369 4.350 0.001 0.000 0.266 406 T C 1.026 175.823 174.700 0.160 0.000 1.145 406 T CA 0.866 63.096 62.100 0.217 0.000 1.092 406 T CB -0.195 68.804 68.868 0.219 0.000 0.908 406 T HN 0.573 nan 8.240 nan 0.000 0.526 407 V N 0.712 120.735 119.914 0.183 0.000 3.427 407 V HA 0.212 4.332 4.120 0.001 0.000 0.305 407 V C 0.061 176.183 176.094 0.046 0.000 1.412 407 V CA -0.677 61.679 62.300 0.093 0.000 1.086 407 V CB -0.480 31.383 31.823 0.067 0.000 0.964 407 V HN 0.566 nan 8.190 nan 0.000 0.439 408 H N 1.436 120.538 119.070 0.054 0.000 2.767 408 H HA 0.296 4.852 4.556 0.001 0.000 0.316 408 H C 0.600 175.957 175.328 0.049 0.000 1.059 408 H CA 0.680 56.746 56.048 0.031 0.000 1.461 408 H CB 1.428 31.215 29.762 0.043 0.000 1.475 408 H HN 0.516 nan 8.280 nan 0.000 0.531 409 S N 2.421 118.187 115.700 0.110 0.000 2.707 409 S HA 0.060 4.531 4.470 0.001 0.000 0.276 409 S C 0.856 175.520 174.600 0.106 0.000 1.179 409 S CA -0.881 57.371 58.200 0.086 0.000 0.992 409 S CB 1.315 64.543 63.200 0.046 0.000 1.030 409 S HN 0.500 nan 8.310 nan 0.000 0.554 410 D N 1.026 121.472 120.400 0.077 0.000 2.144 410 D HA -0.014 4.626 4.640 0.001 0.000 0.199 410 D C 2.158 178.501 176.300 0.072 0.000 0.984 410 D CA 1.668 55.711 54.000 0.072 0.000 0.834 410 D CB -0.799 40.031 40.800 0.049 0.000 0.955 410 D HN 0.683 nan 8.370 nan 0.000 0.465 411 A N 1.125 123.980 122.820 0.059 0.000 1.933 411 A HA -0.191 4.130 4.320 0.001 0.000 0.218 411 A C 1.819 179.445 177.584 0.071 0.000 1.175 411 A CA 1.631 53.699 52.037 0.052 0.000 0.628 411 A CB -0.320 18.701 19.000 0.036 0.000 0.814 411 A HN 0.044 nan 8.150 nan 0.000 0.444 412 D N 0.148 120.603 120.400 0.092 0.000 2.117 412 D HA -0.122 4.518 4.640 0.001 0.000 0.197 412 D C 1.930 178.357 176.300 0.212 0.000 0.987 412 D CA 1.042 55.122 54.000 0.134 0.000 0.829 412 D CB -0.282 40.598 40.800 0.134 0.000 0.961 412 D HN 0.344 nan 8.370 nan 0.000 0.460 413 I N 1.190 121.884 120.570 0.205 0.000 2.179 413 I HA -0.190 3.980 4.170 0.001 0.000 0.242 413 I C 2.185 178.372 176.117 0.117 0.000 1.088 413 I CA 1.146 62.559 61.300 0.188 0.000 1.357 413 I CB -1.041 37.045 38.000 0.143 0.000 1.051 413 I HN 0.045 nan 8.210 nan 0.000 0.409 414 E N 0.944 121.197 120.200 0.088 0.000 2.110 414 E HA -0.141 4.209 4.350 0.001 0.000 0.193 414 E C 2.337 178.971 176.600 0.057 0.000 0.988 414 E CA 1.384 57.819 56.400 0.059 0.000 0.804 414 E CB -0.162 29.565 29.700 0.045 0.000 0.745 414 E HN 0.487 nan 8.360 nan 0.000 0.458 415 A N 0.430 123.292 122.820 0.069 0.000 1.972 415 A HA -0.163 4.157 4.320 0.001 0.000 0.219 415 A C 2.275 179.900 177.584 0.068 0.000 1.169 415 A CA 1.741 53.813 52.037 0.060 0.000 0.635 415 A CB -0.662 18.374 19.000 0.060 0.000 0.810 415 A HN 0.189 nan 8.150 nan 0.000 0.446 416 T N 0.210 114.827 114.554 0.105 0.000 2.812 416 T HA -0.032 4.318 4.350 0.001 0.000 0.264 416 T C 1.791 176.509 174.700 0.030 0.000 1.042 416 T CA 1.403 63.557 62.100 0.090 0.000 1.140 416 T CB -0.360 68.594 68.868 0.143 0.000 0.870 416 T HN 0.421 nan 8.240 nan 0.000 0.445 417 I N 1.542 122.130 120.570 0.030 0.000 2.226 417 I HA -0.174 3.996 4.170 0.001 0.000 0.245 417 I C 2.891 179.024 176.117 0.026 0.000 1.100 417 I CA 1.135 62.447 61.300 0.020 0.000 1.374 417 I CB -0.427 37.583 38.000 0.016 0.000 1.057 417 I HN 0.187 nan 8.210 nan 0.000 0.413 418 A N 0.567 123.403 122.820 0.025 0.000 1.930 418 A HA -0.111 4.210 4.320 0.001 0.000 0.217 418 A C 2.515 180.104 177.584 0.007 0.000 1.175 418 A CA 1.727 53.775 52.037 0.019 0.000 0.627 418 A CB -0.736 18.274 19.000 0.017 0.000 0.815 418 A HN 0.428 nan 8.150 nan 0.000 0.443 419 A N -0.173 122.646 122.820 -0.001 0.000 1.898 419 A HA 0.235 4.555 4.320 0.001 0.000 0.216 419 A C 2.469 180.023 177.584 -0.050 0.000 1.181 419 A CA 1.796 53.812 52.037 -0.035 0.000 0.620 419 A CB -0.913 18.062 19.000 -0.042 0.000 0.819 419 A HN 1.001 nan 8.150 nan 0.000 0.442 420 A N 0.042 122.863 122.820 0.002 0.000 1.972 420 A HA -0.119 4.201 4.320 0.001 0.000 0.219 420 A C 1.934 179.584 177.584 0.109 0.000 1.169 420 A CA 2.113 54.218 52.037 0.114 0.000 0.635 420 A CB -0.434 18.673 19.000 0.178 0.000 0.810 420 A HN 0.595 nan 8.150 nan 0.000 0.446 421 E N 0.749 120.984 120.200 0.058 0.000 2.031 421 E HA -0.177 4.173 4.350 0.001 0.000 0.193 421 E C 1.650 178.238 176.600 -0.020 0.000 0.994 421 E CA 1.851 58.291 56.400 0.066 0.000 0.800 421 E CB -0.521 29.224 29.700 0.076 0.000 0.752 421 E HN 0.620 nan 8.360 nan 0.000 0.447 422 I N 0.965 121.511 120.570 -0.039 0.000 2.179 422 I HA -0.163 4.007 4.170 0.001 0.000 0.242 422 I C 1.664 177.705 176.117 -0.126 0.000 1.088 422 I CA 0.582 61.830 61.300 -0.086 0.000 1.357 422 I CB -0.698 37.264 38.000 -0.062 0.000 1.051 422 I HN 0.185 nan 8.210 nan 0.000 0.409 426 K N 0.781 121.043 120.400 -0.229 0.000 2.393 426 K HA 0.396 4.717 4.320 0.001 0.000 0.193 426 K C 1.024 177.537 176.600 -0.144 0.000 1.026 426 K CA 0.166 56.367 56.287 -0.144 0.000 1.064 426 K CB -0.050 32.382 32.500 -0.113 0.000 0.833 426 K HN 0.172 nan 8.250 nan 0.000 0.521 427 L N 1.392 122.484 121.223 -0.218 0.000 2.027 427 L HA -0.060 4.280 4.340 0.001 0.000 0.206 427 L C 0.815 177.529 176.870 -0.258 0.000 1.074 427 L CA 1.784 56.426 54.840 -0.330 0.000 0.745 427 L CB -0.264 41.423 42.059 -0.621 0.000 0.898 427 L HN 0.006 nan 8.230 nan 0.000 0.433 428 K N 0.000 120.285 120.400 -0.191 0.000 2.780 428 K HA 0.000 4.320 4.320 0.001 0.000 0.191 428 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 428 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 428 K HN 0.000 nan 8.250 nan 0.000 0.543