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 1tat_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.484 174.600 -0.194 0.000 1.055 3 S CA 0.000 58.143 58.200 -0.096 0.000 1.107 3 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 4 S N 0.126 115.638 115.700 -0.313 0.000 2.773 4 S HA -0.083 4.387 4.470 -0.000 0.000 0.857 4 S C 0.162 174.533 174.600 -0.383 0.000 0.844 4 S CA -0.448 57.574 58.200 -0.298 0.000 1.519 4 S CB -0.594 62.555 63.200 -0.085 0.000 1.092 4 S HN 0.823 nan 8.310 nan 0.000 0.219 5 W N 1.109 122.168 121.300 -0.402 0.000 2.436 5 W HA 0.120 4.779 4.660 -0.000 0.000 0.284 5 W C 1.332 177.449 176.519 -0.669 0.000 1.225 5 W CA 0.639 57.497 57.345 -0.811 0.000 1.271 5 W CB 0.004 28.452 29.460 -1.687 0.000 1.114 5 W HN 0.802 nan 8.180 nan 0.000 0.559 6 W N -0.281 121.191 121.300 0.288 0.000 2.818 6 W HA 0.193 4.853 4.660 -0.000 0.000 0.403 6 W C 1.959 178.447 176.519 -0.051 0.000 0.991 6 W CA 0.199 57.576 57.345 0.053 0.000 1.925 6 W CB -0.733 28.739 29.460 0.020 0.000 1.166 6 W HN -0.250 nan 8.180 nan 0.000 0.605 7 S N 0.090 115.921 115.700 0.217 0.000 2.462 7 S HA -0.307 4.162 4.470 -0.000 0.000 0.243 7 S C 1.231 175.919 174.600 0.147 0.000 1.003 7 S CA 1.847 60.135 58.200 0.146 0.000 0.970 7 S CB -0.943 62.324 63.200 0.112 0.000 0.762 7 S HN 0.688 nan 8.310 nan 0.000 0.510 8 H N -1.198 117.941 119.070 0.116 0.000 2.652 8 H HA 0.568 5.123 4.556 -0.000 0.000 0.274 8 H C 0.008 175.403 175.328 0.111 0.000 1.021 8 H CA -0.428 55.676 56.048 0.094 0.000 1.187 8 H CB -0.225 29.588 29.762 0.084 0.000 1.505 8 H HN 0.185 nan 8.280 nan 0.000 0.530 9 V N 3.421 123.078 119.914 -0.428 0.000 2.446 9 V HA -0.030 4.090 4.120 -0.000 0.000 0.276 9 V C 0.305 176.358 176.094 -0.070 0.000 1.030 9 V CA -0.005 62.142 62.300 -0.255 0.000 1.033 9 V CB 0.189 31.881 31.823 -0.218 0.000 0.993 9 V HN 0.500 nan 8.190 nan 0.000 0.477 10 E N 4.234 124.422 120.200 -0.020 0.000 2.366 10 E HA 0.258 4.608 4.350 -0.000 0.000 0.266 10 E C -0.057 176.538 176.600 -0.008 0.000 1.051 10 E CA -0.808 55.594 56.400 0.003 0.000 0.884 10 E CB 0.867 30.582 29.700 0.025 0.000 1.006 10 E HN 0.595 nan 8.360 nan 0.000 0.417 11 M N 2.408 122.006 119.600 -0.002 0.000 2.350 11 M HA 0.174 4.654 4.480 -0.000 0.000 0.338 11 M C -0.069 176.228 176.300 -0.004 0.000 1.559 11 M CA 0.172 55.468 55.300 -0.006 0.000 1.217 11 M CB 0.205 32.806 32.600 0.001 0.000 1.808 11 M HN 0.498 nan 8.290 nan 0.000 0.458 12 G N 5.380 114.174 108.800 -0.010 0.000 2.562 12 G HA2 0.640 4.600 3.960 -0.000 0.000 0.275 12 G HA3 0.640 4.600 3.960 -0.000 0.000 0.275 12 G C -2.664 172.233 174.900 -0.005 0.000 1.196 12 G CA -1.183 43.912 45.100 -0.008 0.000 0.908 12 G HN 0.641 nan 8.290 nan 0.000 0.524 13 P HA 0.358 nan 4.420 nan 0.000 0.281 13 P C -2.291 175.009 177.300 -0.001 0.000 1.249 13 P CA -1.282 61.818 63.100 0.001 0.000 0.810 13 P CB 0.329 32.031 31.700 0.003 0.000 1.008 14 P HA 0.070 nan 4.420 nan 0.000 0.269 14 P C -0.196 177.107 177.300 0.004 0.000 1.209 14 P CA -0.004 63.101 63.100 0.008 0.000 0.776 14 P CB 0.402 32.115 31.700 0.021 0.000 0.876 15 D N 3.429 123.829 120.400 -0.001 0.000 2.434 15 D HA -0.034 4.606 4.640 -0.000 0.000 0.252 15 D C -1.200 175.103 176.300 0.005 0.000 1.185 15 D CA -1.253 52.740 54.000 -0.011 0.000 0.886 15 D CB 0.844 41.630 40.800 -0.022 0.000 1.148 15 D HN 0.089 nan 8.370 nan 0.000 0.483 16 P HA -0.206 nan 4.420 nan 0.000 0.219 16 P C 1.397 178.719 177.300 0.035 0.000 1.153 16 P CA 1.448 64.554 63.100 0.009 0.000 0.865 16 P CB 0.303 31.993 31.700 -0.016 0.000 0.788 17 I N -2.245 118.347 120.570 0.037 0.000 3.341 17 I HA -0.010 4.160 4.170 -0.000 0.000 0.243 17 I C 2.484 178.645 176.117 0.074 0.000 1.094 17 I CA 0.177 61.520 61.300 0.073 0.000 1.507 17 I CB -0.668 37.395 38.000 0.104 0.000 1.441 17 I HN -0.239 nan 8.210 nan 0.000 0.465 18 L N 1.322 122.582 121.223 0.062 0.000 2.349 18 L HA -0.142 4.198 4.340 -0.000 0.000 0.220 18 L C 2.368 179.262 176.870 0.040 0.000 1.130 18 L CA 1.364 56.234 54.840 0.050 0.000 0.791 18 L CB -0.890 41.193 42.059 0.041 0.000 0.918 18 L HN 0.400 nan 8.230 nan 0.000 0.444 19 G N -0.976 107.849 108.800 0.043 0.000 2.511 19 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.217 19 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.217 19 G C 1.521 176.463 174.900 0.070 0.000 1.133 19 G CA 0.342 45.469 45.100 0.046 0.000 0.792 19 G HN 0.224 nan 8.290 nan 0.000 0.539 20 V N 0.988 120.957 119.914 0.092 0.000 2.548 20 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 20 V C 3.010 179.155 176.094 0.085 0.000 1.055 20 V CA 2.111 64.497 62.300 0.143 0.000 1.065 20 V CB -0.642 31.276 31.823 0.158 0.000 0.681 20 V HN 0.332 nan 8.190 nan 0.000 0.462 21 T N -0.299 114.281 114.554 0.044 0.000 2.821 21 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 21 T C 1.769 176.509 174.700 0.067 0.000 1.046 21 T CA 1.437 63.554 62.100 0.028 0.000 1.139 21 T CB -0.129 68.730 68.868 -0.015 0.000 0.871 21 T HN 0.587 nan 8.240 nan 0.000 0.454 22 E N 1.309 121.533 120.200 0.040 0.000 2.023 22 E HA -0.120 4.229 4.350 -0.000 0.000 0.196 22 E C 2.646 179.248 176.600 0.002 0.000 1.003 22 E CA 1.130 57.545 56.400 0.024 0.000 0.809 22 E CB -0.310 29.403 29.700 0.021 0.000 0.755 22 E HN 0.452 nan 8.360 nan 0.000 0.449 23 A N 1.225 124.054 122.820 0.014 0.000 1.892 23 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 23 A C 2.061 179.511 177.584 -0.222 0.000 1.188 23 A CA 1.738 53.773 52.037 -0.003 0.000 0.631 23 A CB -1.014 18.076 19.000 0.149 0.000 0.822 23 A HN 0.401 nan 8.150 nan 0.000 0.447 24 F N 1.304 120.897 119.950 -0.595 0.000 2.065 24 F HA -0.247 4.279 4.527 -0.000 0.000 0.298 24 F C 2.119 177.652 175.800 -0.445 0.000 1.112 24 F CA 2.423 59.829 58.000 -0.991 0.000 1.212 24 F CB -0.167 38.388 39.000 -0.742 0.000 0.975 24 F HN 0.141 nan 8.300 nan 0.000 0.476 25 K N 0.272 120.538 120.400 -0.223 0.000 2.360 25 K HA -0.166 4.154 4.320 -0.000 0.000 0.201 25 K C 1.993 178.456 176.600 -0.228 0.000 1.046 25 K CA 1.300 57.463 56.287 -0.208 0.000 0.940 25 K CB -0.395 32.084 32.500 -0.035 0.000 0.748 25 K HN 0.449 nan 8.250 nan 0.000 0.465 26 R N 0.719 121.093 120.500 -0.209 0.000 2.254 26 R HA 0.018 4.358 4.340 -0.000 0.000 0.195 26 R C 0.405 176.626 176.300 -0.133 0.000 0.957 26 R CA -0.094 55.927 56.100 -0.130 0.000 1.024 26 R CB 0.165 30.427 30.300 -0.064 0.000 0.952 26 R HN 0.114 nan 8.270 nan 0.000 0.484 27 D N 1.064 121.344 120.400 -0.199 0.000 2.417 27 D HA -0.053 4.587 4.640 -0.000 0.000 0.250 27 D C 0.839 177.053 176.300 -0.143 0.000 1.166 27 D CA 0.498 54.432 54.000 -0.109 0.000 0.881 27 D CB 1.503 42.281 40.800 -0.038 0.000 1.164 27 D HN 0.114 nan 8.370 nan 0.000 0.467 28 T N 0.955 115.466 114.554 -0.072 0.000 3.144 28 T HA -0.015 4.335 4.350 -0.000 0.000 0.249 28 T C 0.681 175.349 174.700 -0.053 0.000 1.089 28 T CA -0.615 61.443 62.100 -0.069 0.000 0.989 28 T CB -0.138 68.704 68.868 -0.044 0.000 0.992 28 T HN 0.184 nan 8.240 nan 0.000 0.540 29 N N 2.184 120.863 118.700 -0.035 0.000 2.442 29 N HA 0.090 4.830 4.740 -0.000 0.000 0.265 29 N C 1.381 176.870 175.510 -0.035 0.000 1.138 29 N CA 0.404 53.446 53.050 -0.012 0.000 0.956 29 N CB 1.471 39.980 38.487 0.036 0.000 1.067 29 N HN 0.364 nan 8.380 nan 0.000 0.474 30 S N 3.537 119.216 115.700 -0.036 0.000 2.440 30 S HA -0.150 4.320 4.470 -0.000 0.000 0.240 30 S C 1.119 175.678 174.600 -0.067 0.000 1.014 30 S CA 1.085 59.257 58.200 -0.047 0.000 0.980 30 S CB -0.102 63.075 63.200 -0.037 0.000 0.775 30 S HN 0.659 nan 8.310 nan 0.000 0.499 31 K N 1.535 121.884 120.400 -0.085 0.000 2.404 31 K HA 0.124 4.444 4.320 -0.000 0.000 0.194 31 K C 0.232 176.741 176.600 -0.153 0.000 1.023 31 K CA -0.150 56.013 56.287 -0.208 0.000 1.094 31 K CB 0.189 32.501 32.500 -0.312 0.000 0.841 31 K HN 0.626 nan 8.250 nan 0.000 0.523 32 K N 0.954 121.366 120.400 0.020 0.000 2.397 32 K HA 0.078 4.398 4.320 -0.000 0.000 0.265 32 K C -0.116 176.681 176.600 0.329 0.000 0.982 32 K CA 0.471 56.884 56.287 0.210 0.000 0.931 32 K CB 0.341 32.911 32.500 0.116 0.000 0.943 32 K HN -0.107 nan 8.250 nan 0.000 0.501 33 M N 1.412 121.328 119.600 0.526 0.000 2.324 33 M HA 0.189 4.668 4.480 -0.000 0.000 0.288 33 M C -1.005 175.477 176.300 0.304 0.000 1.097 33 M CA -0.453 55.069 55.300 0.369 0.000 0.928 33 M CB 2.254 34.967 32.600 0.188 0.000 1.648 33 M HN 0.704 nan 8.290 nan 0.000 0.460 34 N N 3.839 122.393 118.700 -0.243 0.000 2.949 34 N HA 0.346 5.086 4.740 -0.000 0.000 0.243 34 N C -0.619 174.756 175.510 -0.224 0.000 1.113 34 N CA -0.273 52.426 53.050 -0.586 0.000 0.980 34 N CB 0.512 37.968 38.487 -1.717 0.000 1.256 34 N HN 0.727 nan 8.380 nan 0.000 0.508 35 L N 2.303 123.519 121.223 -0.011 0.000 2.862 35 L HA 0.270 4.610 4.340 -0.000 0.000 0.240 35 L C 1.609 178.531 176.870 0.087 0.000 1.283 35 L CA -0.434 54.423 54.840 0.027 0.000 1.117 35 L CB -0.310 41.786 42.059 0.061 0.000 1.444 35 L HN 0.537 nan 8.230 nan 0.000 0.456 36 G N -0.076 108.756 108.800 0.054 0.000 2.632 36 G HA2 0.028 3.987 3.960 -0.000 0.000 0.220 36 G HA3 0.028 3.987 3.960 -0.000 0.000 0.220 36 G C 0.536 175.542 174.900 0.178 0.000 1.439 36 G CA -0.064 45.103 45.100 0.112 0.000 0.934 36 G HN 0.032 nan 8.290 nan 0.000 0.536 37 V N 1.222 121.207 119.914 0.119 0.000 3.096 37 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 37 V C 1.106 177.312 176.094 0.187 0.000 1.088 37 V CA 0.390 62.794 62.300 0.173 0.000 1.129 37 V CB 1.319 33.183 31.823 0.067 0.000 1.014 37 V HN 0.442 nan 8.190 nan 0.000 0.486 38 G N 3.796 112.758 108.800 0.269 0.000 2.663 38 G HA2 0.611 4.570 3.960 -0.000 0.000 0.320 38 G HA3 0.611 4.570 3.960 -0.000 0.000 0.320 38 G C -0.354 174.565 174.900 0.031 0.000 0.937 38 G CA 0.393 45.502 45.100 0.015 0.000 1.332 38 G HN 1.212 nan 8.290 nan 0.000 0.461 39 A N 2.723 125.504 122.820 -0.065 0.000 2.375 39 A HA 0.582 4.902 4.320 -0.000 0.000 0.295 39 A C -1.242 176.329 177.584 -0.021 0.000 1.066 39 A CA -0.746 51.226 52.037 -0.109 0.000 0.722 39 A CB 1.171 19.900 19.000 -0.452 0.000 1.206 39 A HN 0.687 nan 8.150 nan 0.000 0.435 40 Y N 2.983 123.316 120.300 0.056 0.000 2.359 40 Y HA 0.544 5.094 4.550 -0.000 0.000 0.330 40 Y C 0.431 176.387 175.900 0.093 0.000 1.143 40 Y CA 0.311 58.453 58.100 0.071 0.000 1.318 40 Y CB 0.591 39.154 38.460 0.172 0.000 1.234 40 Y HN 0.670 nan 8.280 nan 0.000 0.522 41 R N 4.193 124.371 120.500 -0.536 0.000 2.750 41 R HA 0.253 4.593 4.340 -0.000 0.000 0.281 41 R C -1.002 174.981 176.300 -0.529 0.000 0.972 41 R CA -1.103 54.810 56.100 -0.312 0.000 0.912 41 R CB 1.440 31.623 30.300 -0.194 0.000 1.187 41 R HN 0.767 nan 8.270 nan 0.000 0.464 42 D N 0.144 120.464 120.400 -0.134 0.000 2.371 42 D HA -0.040 4.599 4.640 -0.000 0.000 0.242 42 D C 0.338 176.551 176.300 -0.145 0.000 1.218 42 D CA -0.429 53.493 54.000 -0.130 0.000 0.945 42 D CB 0.472 41.265 40.800 -0.012 0.000 1.137 42 D HN 0.374 nan 8.370 nan 0.000 0.464 43 D N -1.199 119.136 120.400 -0.110 0.000 2.397 43 D HA -0.144 4.496 4.640 -0.000 0.000 0.219 43 D C 0.198 176.466 176.300 -0.054 0.000 0.975 43 D CA 0.797 54.749 54.000 -0.080 0.000 0.940 43 D CB -0.099 40.671 40.800 -0.050 0.000 0.884 43 D HN 0.276 nan 8.370 nan 0.000 0.505 44 N N -1.025 117.651 118.700 -0.040 0.000 2.235 44 N HA 0.159 4.899 4.740 -0.000 0.000 0.231 44 N C 0.734 176.229 175.510 -0.025 0.000 1.177 44 N CA 0.520 53.558 53.050 -0.020 0.000 0.874 44 N CB 1.077 39.566 38.487 0.003 0.000 1.097 44 N HN 0.092 nan 8.380 nan 0.000 0.518 45 G N 1.353 110.119 108.800 -0.055 0.000 2.283 45 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.280 45 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.280 45 G C -0.072 174.811 174.900 -0.027 0.000 1.029 45 G CA 0.521 45.584 45.100 -0.061 0.000 0.840 45 G HN 0.293 nan 8.290 nan 0.000 0.505 46 K N 0.220 120.621 120.400 0.002 0.000 2.203 46 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 46 K C -2.644 174.014 176.600 0.097 0.000 0.944 46 K CA -2.299 54.015 56.287 0.045 0.000 0.829 46 K CB 2.094 34.630 32.500 0.059 0.000 1.125 46 K HN -0.108 nan 8.250 nan 0.000 0.430 47 P HA -0.121 nan 4.420 nan 0.000 0.262 47 P C -1.278 176.176 177.300 0.255 0.000 1.182 47 P CA 0.319 63.510 63.100 0.153 0.000 0.761 47 P CB 0.117 31.870 31.700 0.089 0.000 0.795 48 Y N 4.492 124.914 120.300 0.204 0.000 2.417 48 Y HA 0.372 4.921 4.550 -0.000 0.000 0.336 48 Y C -0.829 175.190 175.900 0.199 0.000 0.961 48 Y CA -0.873 57.360 58.100 0.222 0.000 1.215 48 Y CB 0.745 39.417 38.460 0.353 0.000 1.120 48 Y HN 0.036 nan 8.280 nan 0.000 0.499 49 V N 7.951 127.683 119.914 -0.303 0.000 2.385 49 V HA 0.137 4.257 4.120 -0.000 0.000 0.269 49 V C 0.015 175.736 176.094 -0.622 0.000 1.043 49 V CA -0.812 61.303 62.300 -0.308 0.000 0.906 49 V CB 0.497 32.235 31.823 -0.141 0.000 0.995 49 V HN 0.604 nan 8.190 nan 0.000 0.467 50 L N 5.293 126.183 121.223 -0.555 0.000 2.554 50 L HA 0.016 4.356 4.340 -0.000 0.000 0.293 50 L C 1.794 178.544 176.870 -0.201 0.000 1.252 50 L CA 0.817 55.411 54.840 -0.410 0.000 0.862 50 L CB -0.087 41.921 42.059 -0.084 0.000 1.113 50 L HN 0.569 nan 8.230 nan 0.000 0.510 51 N N 1.155 119.805 118.700 -0.084 0.000 2.142 51 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 51 N C 1.714 177.220 175.510 -0.007 0.000 1.023 51 N CA 1.699 54.739 53.050 -0.017 0.000 0.852 51 N CB -0.257 38.256 38.487 0.044 0.000 0.998 51 N HN 0.914 nan 8.380 nan 0.000 0.424 52 C N -0.472 118.842 119.300 0.022 0.000 2.432 52 C HA 0.108 4.567 4.460 -0.000 0.000 0.280 52 C C 2.732 177.703 174.990 -0.032 0.000 1.353 52 C CA -0.258 58.771 59.018 0.017 0.000 1.766 52 C CB -1.269 26.509 27.740 0.065 0.000 1.924 52 C HN 0.059 nan 8.230 nan 0.000 0.509 53 V N 1.693 121.574 119.914 -0.055 0.000 2.237 53 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 53 V C 3.085 179.138 176.094 -0.069 0.000 1.046 53 V CA 2.015 64.265 62.300 -0.083 0.000 1.007 53 V CB -0.677 31.087 31.823 -0.098 0.000 0.638 53 V HN 0.421 nan 8.190 nan 0.000 0.445 54 R N 0.439 120.900 120.500 -0.065 0.000 2.113 54 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 54 R C 2.254 178.533 176.300 -0.035 0.000 1.142 54 R CA 1.790 57.862 56.100 -0.048 0.000 0.953 54 R CB -0.737 29.538 30.300 -0.041 0.000 0.860 54 R HN 0.534 nan 8.270 nan 0.000 0.438 55 K N 0.120 120.503 120.400 -0.028 0.000 2.009 55 K HA -0.095 4.225 4.320 -0.000 0.000 0.210 55 K C 2.175 178.757 176.600 -0.030 0.000 1.049 55 K CA 1.657 57.931 56.287 -0.022 0.000 0.929 55 K CB -0.292 32.201 32.500 -0.011 0.000 0.714 55 K HN 0.187 nan 8.250 nan 0.000 0.440 56 A N 1.821 124.615 122.820 -0.043 0.000 1.940 56 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 56 A C 1.828 179.381 177.584 -0.051 0.000 1.176 56 A CA 1.743 53.749 52.037 -0.053 0.000 0.631 56 A CB -0.486 18.469 19.000 -0.076 0.000 0.814 56 A HN 0.406 nan 8.150 nan 0.000 0.446 57 E N 0.051 120.220 120.200 -0.051 0.000 2.204 57 E HA -0.042 4.307 4.350 -0.000 0.000 0.194 57 E C 2.112 178.690 176.600 -0.036 0.000 0.989 57 E CA 0.776 57.148 56.400 -0.047 0.000 0.824 57 E CB -0.309 29.364 29.700 -0.044 0.000 0.756 57 E HN 0.628 nan 8.360 nan 0.000 0.477 58 A N 1.811 124.613 122.820 -0.031 0.000 1.929 58 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 58 A C 2.249 179.820 177.584 -0.023 0.000 1.176 58 A CA 1.137 53.160 52.037 -0.023 0.000 0.628 58 A CB -0.481 18.508 19.000 -0.018 0.000 0.816 58 A HN 0.166 nan 8.150 nan 0.000 0.444 59 M N -0.981 118.604 119.600 -0.025 0.000 2.319 59 M HA 0.047 4.527 4.480 -0.000 0.000 0.265 59 M C 1.799 178.084 176.300 -0.025 0.000 1.068 59 M CA 1.163 56.449 55.300 -0.023 0.000 1.118 59 M CB -0.586 32.001 32.600 -0.021 0.000 1.395 59 M HN 0.264 nan 8.290 nan 0.000 0.435 60 I N 1.086 121.637 120.570 -0.032 0.000 2.286 60 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 60 I C 2.870 178.970 176.117 -0.029 0.000 1.104 60 I CA 1.254 62.534 61.300 -0.033 0.000 1.397 60 I CB -0.520 37.454 38.000 -0.042 0.000 1.072 60 I HN 0.262 nan 8.210 nan 0.000 0.417 61 A N 0.546 123.350 122.820 -0.027 0.000 1.873 61 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 61 A C 2.520 180.093 177.584 -0.020 0.000 1.186 61 A CA 1.753 53.776 52.037 -0.023 0.000 0.616 61 A CB -1.051 17.937 19.000 -0.021 0.000 0.823 61 A HN 0.390 nan 8.150 nan 0.000 0.442 62 A N -0.443 122.366 122.820 -0.018 0.000 1.978 62 A HA -0.162 4.157 4.320 -0.000 0.000 0.220 62 A C 2.044 179.618 177.584 -0.015 0.000 1.170 62 A CA 1.794 53.822 52.037 -0.015 0.000 0.636 62 A CB -0.425 18.567 19.000 -0.013 0.000 0.810 62 A HN 0.517 nan 8.150 nan 0.000 0.448 63 K N -0.934 119.455 120.400 -0.018 0.000 2.442 63 K HA -0.060 4.260 4.320 -0.000 0.000 0.198 63 K C -0.115 176.475 176.600 -0.017 0.000 1.042 63 K CA 0.362 56.639 56.287 -0.017 0.000 0.958 63 K CB -0.030 32.459 32.500 -0.018 0.000 0.766 63 K HN 0.224 nan 8.250 nan 0.000 0.474 67 D N 0.764 121.147 120.400 -0.030 0.000 2.414 67 D HA 0.346 4.986 4.640 -0.000 0.000 0.251 67 D C -0.361 175.913 176.300 -0.044 0.000 1.252 67 D CA -0.194 53.783 54.000 -0.037 0.000 0.999 67 D CB 0.872 41.650 40.800 -0.036 0.000 1.093 67 D HN 0.617 nan 8.370 nan 0.000 0.515 68 K N -0.618 119.747 120.400 -0.058 0.000 2.792 68 K HA 0.137 4.457 4.320 -0.000 0.000 0.207 68 K C -0.457 176.084 176.600 -0.098 0.000 1.103 68 K CA -0.475 55.772 56.287 -0.067 0.000 1.048 68 K CB 0.672 33.132 32.500 -0.067 0.000 0.777 68 K HN 0.371 nan 8.250 nan 0.000 0.468 69 E N 0.306 120.452 120.200 -0.089 0.000 2.391 69 E HA 0.050 4.400 4.350 -0.000 0.000 0.255 69 E C -0.108 176.458 176.600 -0.057 0.000 1.187 69 E CA -0.043 56.279 56.400 -0.129 0.000 0.941 69 E CB 0.379 30.030 29.700 -0.081 0.000 1.010 69 E HN 0.019 nan 8.360 nan 0.000 0.458 70 Y N 0.176 120.477 120.300 0.001 0.000 2.550 70 Y HA 0.019 4.568 4.550 -0.000 0.000 0.343 70 Y C 0.723 176.627 175.900 0.007 0.000 1.245 70 Y CA 0.079 58.183 58.100 0.007 0.000 1.462 70 Y CB -0.032 38.435 38.460 0.013 0.000 1.340 70 Y HN 0.293 nan 8.280 nan 0.000 0.604 71 L N 4.486 125.833 121.223 0.206 0.000 2.375 71 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 71 L C -2.144 174.785 176.870 0.098 0.000 1.058 71 L CA -2.058 52.850 54.840 0.114 0.000 0.803 71 L CB 0.875 42.987 42.059 0.088 0.000 1.212 71 L HN 0.450 nan 8.230 nan 0.000 0.451 72 P HA 0.215 nan 4.420 nan 0.000 0.273 72 P C 0.995 178.320 177.300 0.041 0.000 1.250 72 P CA -0.161 62.967 63.100 0.047 0.000 0.793 72 P CB 0.560 32.286 31.700 0.043 0.000 1.011 73 I N 0.398 120.976 120.570 0.013 0.000 2.118 73 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 73 I C 2.098 178.247 176.117 0.053 0.000 1.070 73 I CA 2.314 63.617 61.300 0.004 0.000 1.327 73 I CB -0.876 37.102 38.000 -0.037 0.000 1.034 73 I HN 0.333 nan 8.210 nan 0.000 0.405 74 A N 0.113 122.970 122.820 0.062 0.000 2.168 74 A HA 0.350 4.670 4.320 -0.000 0.000 0.215 74 A C 1.276 178.942 177.584 0.136 0.000 1.152 74 A CA 1.015 53.111 52.037 0.099 0.000 0.716 74 A CB -0.748 18.297 19.000 0.075 0.000 0.794 74 A HN 0.661 nan 8.150 nan 0.000 0.465 75 G N -1.702 107.166 108.800 0.114 0.000 2.447 75 G HA2 0.105 4.065 3.960 -0.000 0.000 0.220 75 G HA3 0.105 4.065 3.960 -0.000 0.000 0.220 75 G C -0.612 174.356 174.900 0.113 0.000 1.261 75 G CA -0.348 44.825 45.100 0.121 0.000 1.000 75 G HN 1.005 nan 8.290 nan 0.000 0.515 76 L N 1.494 122.788 121.223 0.118 0.000 2.361 76 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 76 L C 1.981 178.949 176.870 0.164 0.000 1.113 76 L CA 1.303 56.210 54.840 0.112 0.000 0.849 76 L CB 0.772 42.878 42.059 0.078 0.000 1.155 76 L HN 1.706 nan 8.230 nan 0.000 0.452 77 A N 3.455 126.337 122.820 0.103 0.000 1.978 77 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 77 A C 1.657 179.298 177.584 0.094 0.000 1.170 77 A CA 1.943 54.033 52.037 0.089 0.000 0.636 77 A CB -0.569 18.462 19.000 0.052 0.000 0.810 77 A HN 0.887 nan 8.150 nan 0.000 0.448 78 D N -1.317 119.141 120.400 0.097 0.000 2.183 78 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 78 D C 1.628 177.982 176.300 0.091 0.000 0.969 78 D CA 1.203 55.251 54.000 0.080 0.000 0.842 78 D CB -0.261 40.574 40.800 0.058 0.000 0.957 78 D HN 0.552 nan 8.370 nan 0.000 0.484 79 F N 2.344 122.279 119.950 -0.025 0.000 2.163 79 F HA -0.142 4.384 4.527 -0.001 0.000 0.297 79 F C 2.300 178.099 175.800 -0.001 0.000 1.094 79 F CA 1.182 59.147 58.000 -0.058 0.000 1.290 79 F CB -0.511 38.445 39.000 -0.073 0.000 1.017 79 F HN -0.220 nan 8.300 nan 0.000 0.483 80 T N 1.025 115.573 114.554 -0.011 0.000 2.569 80 T HA -0.243 4.107 4.350 -0.000 0.000 0.263 80 T C 2.137 176.807 174.700 -0.049 0.000 1.074 80 T CA 1.859 63.922 62.100 -0.060 0.000 1.176 80 T CB -0.440 68.491 68.868 0.104 0.000 0.863 80 T HN 0.198 nan 8.240 nan 0.000 0.410 81 R N 0.576 121.109 120.500 0.055 0.000 2.140 81 R HA -0.207 4.133 4.340 -0.000 0.000 0.250 81 R C 2.596 178.965 176.300 0.115 0.000 1.150 81 R CA 1.727 57.919 56.100 0.152 0.000 0.966 81 R CB -0.574 29.806 30.300 0.132 0.000 0.869 81 R HN 0.420 nan 8.270 nan 0.000 0.445 82 A N -0.023 122.780 122.820 -0.029 0.000 1.883 82 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 82 A C 2.186 179.685 177.584 -0.141 0.000 1.186 82 A CA 2.075 54.056 52.037 -0.093 0.000 0.624 82 A CB -0.530 18.395 19.000 -0.127 0.000 0.822 82 A HN 0.441 nan 8.150 nan 0.000 0.444 83 S N 0.265 115.824 115.700 -0.236 0.000 2.399 83 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 83 S C 2.221 176.748 174.600 -0.123 0.000 1.022 83 S CA 1.061 59.177 58.200 -0.141 0.000 0.983 83 S CB -0.496 62.576 63.200 -0.213 0.000 0.803 83 S HN 0.803 nan 8.310 nan 0.000 0.480 84 A N 2.024 124.784 122.820 -0.099 0.000 1.858 84 A HA -0.198 4.121 4.320 -0.000 0.000 0.216 84 A C 2.112 179.516 177.584 -0.300 0.000 1.190 84 A CA 1.834 53.778 52.037 -0.154 0.000 0.617 84 A CB -0.831 18.097 19.000 -0.120 0.000 0.827 84 A HN 0.611 nan 8.150 nan 0.000 0.443 85 E N -0.535 119.441 120.200 -0.374 0.000 2.038 85 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 85 E C 1.875 178.212 176.600 -0.439 0.000 1.000 85 E CA 1.609 57.534 56.400 -0.792 0.000 0.803 85 E CB -0.345 28.950 29.700 -0.675 0.000 0.750 85 E HN 0.360 nan 8.360 nan 0.000 0.448 86 L N 0.730 121.812 121.223 -0.235 0.000 2.043 86 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 86 L C 2.118 178.902 176.870 -0.143 0.000 1.075 86 L CA 2.400 57.170 54.840 -0.116 0.000 0.752 86 L CB -1.008 41.051 42.059 -0.000 0.000 0.891 86 L HN 0.317 nan 8.230 nan 0.000 0.432 87 A N -1.143 121.566 122.820 -0.184 0.000 1.838 87 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 87 A C 2.013 179.455 177.584 -0.235 0.000 1.273 87 A CA 1.185 53.105 52.037 -0.195 0.000 0.602 87 A CB -1.097 17.791 19.000 -0.187 0.000 0.934 87 A HN 0.321 nan 8.150 nan 0.000 0.461 88 L N -0.715 120.343 121.223 -0.275 0.000 2.089 88 L HA 0.034 4.373 4.340 -0.000 0.000 0.213 88 L C 1.454 178.158 176.870 -0.276 0.000 1.079 88 L CA 1.760 56.434 54.840 -0.278 0.000 0.758 88 L CB -1.863 40.014 42.059 -0.304 0.000 0.891 88 L HN 0.988 nan 8.230 nan 0.000 0.433 89 G N -1.679 106.913 108.800 -0.346 0.000 2.629 89 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 89 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 89 G C 0.493 175.143 174.900 -0.416 0.000 1.232 89 G CA 0.001 44.923 45.100 -0.297 0.000 0.803 89 G HN 0.345 nan 8.290 nan 0.000 0.638 90 E N -0.048 119.961 120.200 -0.318 0.000 2.086 90 E HA -0.048 4.301 4.350 -0.000 0.000 0.190 90 E C 1.749 178.280 176.600 -0.114 0.000 0.975 90 E CA 1.083 57.301 56.400 -0.303 0.000 0.813 90 E CB -0.187 29.397 29.700 -0.194 0.000 0.768 90 E HN 0.444 nan 8.360 nan 0.000 0.457 91 N N 1.297 119.949 118.700 -0.080 0.000 2.609 91 N HA -0.053 4.687 4.740 -0.000 0.000 0.190 91 N C 0.044 175.551 175.510 -0.006 0.000 1.157 91 N CA 0.391 53.428 53.050 -0.022 0.000 0.918 91 N CB -0.167 38.312 38.487 -0.014 0.000 0.978 91 N HN -0.020 nan 8.380 nan 0.000 0.448 92 S N 0.896 116.575 115.700 -0.034 0.000 2.575 92 S HA -0.090 4.380 4.470 -0.000 0.000 0.295 92 S C 1.294 175.938 174.600 0.073 0.000 1.267 92 S CA -0.327 57.869 58.200 -0.006 0.000 1.074 92 S CB 0.522 63.693 63.200 -0.048 0.000 0.829 92 S HN 0.352 nan 8.310 nan 0.000 0.497 93 E N 4.791 125.011 120.200 0.034 0.000 2.072 93 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 93 E C 1.920 178.552 176.600 0.054 0.000 0.985 93 E CA 1.310 57.734 56.400 0.039 0.000 0.801 93 E CB -0.282 29.424 29.700 0.011 0.000 0.750 93 E HN 0.773 nan 8.360 nan 0.000 0.452 94 A N 0.402 123.253 122.820 0.050 0.000 1.969 94 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 94 A C 1.986 179.648 177.584 0.131 0.000 1.169 94 A CA 1.034 53.114 52.037 0.071 0.000 0.635 94 A CB -0.739 18.284 19.000 0.038 0.000 0.810 94 A HN 0.431 nan 8.150 nan 0.000 0.445 95 F N 0.587 120.483 119.950 -0.091 0.000 2.074 95 F HA -0.034 4.492 4.527 -0.001 0.000 0.293 95 F C 2.025 177.842 175.800 0.029 0.000 1.116 95 F CA 1.928 59.822 58.000 -0.178 0.000 1.212 95 F CB -0.146 38.682 39.000 -0.287 0.000 0.998 95 F HN -0.009 nan 8.300 nan 0.000 0.471 96 K N 0.874 121.359 120.400 0.142 0.000 2.089 96 K HA -0.173 4.146 4.320 -0.000 0.000 0.210 96 K C 2.179 178.749 176.600 -0.049 0.000 1.048 96 K CA 1.828 58.135 56.287 0.033 0.000 0.926 96 K CB -1.163 31.393 32.500 0.093 0.000 0.714 96 K HN 0.467 nan 8.250 nan 0.000 0.448 97 S N -1.420 114.274 115.700 -0.010 0.000 2.496 97 S HA 0.145 4.615 4.470 -0.000 0.000 0.224 97 S C 1.200 175.777 174.600 -0.038 0.000 0.996 97 S CA 0.363 58.552 58.200 -0.018 0.000 0.927 97 S CB -0.097 63.104 63.200 0.001 0.000 0.774 97 S HN 0.385 nan 8.310 nan 0.000 0.524 98 G N 2.091 110.886 108.800 -0.010 0.000 2.289 98 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.280 98 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.280 98 G C 0.333 175.159 174.900 -0.123 0.000 1.089 98 G CA 0.039 45.086 45.100 -0.089 0.000 0.939 98 G HN 0.557 nan 8.290 nan 0.000 0.499 99 R N -0.915 119.613 120.500 0.046 0.000 2.388 99 R HA 0.323 4.663 4.340 -0.000 0.000 0.247 99 R C 0.799 177.100 176.300 0.002 0.000 0.931 99 R CA 0.391 56.489 56.100 -0.003 0.000 1.082 99 R CB 0.154 30.479 30.300 0.042 0.000 1.135 99 R HN 0.748 nan 8.270 nan 0.000 0.525 100 Y N -2.737 117.505 120.300 -0.096 0.000 2.621 100 Y HA 0.749 5.299 4.550 -0.001 0.000 0.334 100 Y C -0.504 175.326 175.900 -0.116 0.000 1.074 100 Y CA -1.781 56.256 58.100 -0.104 0.000 1.149 100 Y CB 1.194 39.608 38.460 -0.076 0.000 1.302 100 Y HN -0.350 nan 8.280 nan 0.000 0.501 101 V N 1.602 121.384 119.914 -0.220 0.000 2.623 101 V HA 0.513 4.632 4.120 -0.000 0.000 0.304 101 V C -0.838 175.202 176.094 -0.091 0.000 1.054 101 V CA -0.578 61.574 62.300 -0.246 0.000 0.882 101 V CB 1.842 33.542 31.823 -0.205 0.000 1.002 101 V HN 0.992 nan 8.190 nan 0.000 0.424 102 T N 4.039 118.580 114.554 -0.021 0.000 2.861 102 T HA 0.726 5.076 4.350 -0.000 0.000 0.287 102 T C -0.569 174.176 174.700 0.074 0.000 1.003 102 T CA -0.561 61.567 62.100 0.046 0.000 0.977 102 T CB 1.855 70.799 68.868 0.126 0.000 0.996 102 T HN 0.767 nan 8.240 nan 0.000 0.448 103 V N 1.233 121.228 119.914 0.134 0.000 2.735 103 V HA 0.648 4.768 4.120 -0.000 0.000 0.310 103 V C -0.201 176.050 176.094 0.261 0.000 1.061 103 V CA -1.195 61.214 62.300 0.181 0.000 0.913 103 V CB 1.743 33.675 31.823 0.182 0.000 1.005 103 V HN 0.929 nan 8.190 nan 0.000 0.428 104 Q N 1.751 121.724 119.800 0.288 0.000 2.394 104 Q HA 0.617 4.957 4.340 -0.000 0.000 0.248 104 Q C 0.061 176.238 176.000 0.294 0.000 0.992 104 Q CA 0.462 56.487 55.803 0.371 0.000 0.888 104 Q CB 1.308 30.247 28.738 0.334 0.000 1.257 104 Q HN 1.260 nan 8.270 nan 0.000 0.462 105 G N 1.762 110.725 108.800 0.272 0.000 2.725 105 G HA2 0.428 4.388 3.960 -0.000 0.000 0.288 105 G HA3 0.428 4.388 3.960 -0.000 0.000 0.288 105 G C -0.751 174.190 174.900 0.069 0.000 1.399 105 G CA -0.896 44.319 45.100 0.192 0.000 0.859 105 G HN 0.711 nan 8.290 nan 0.000 0.479 106 I N 2.147 122.705 120.570 -0.020 0.000 2.280 106 I HA 0.185 4.354 4.170 -0.000 0.000 0.287 106 I C 0.976 177.095 176.117 0.003 0.000 1.121 106 I CA 0.235 61.484 61.300 -0.085 0.000 1.798 106 I CB -1.126 36.731 38.000 -0.238 0.000 1.489 106 I HN 0.541 nan 8.210 nan 0.000 0.805 107 S N 2.812 118.544 115.700 0.053 0.000 3.486 107 S HA -0.201 4.269 4.470 -0.000 0.000 0.632 107 S C 1.481 176.140 174.600 0.098 0.000 2.553 107 S CA 0.798 59.048 58.200 0.084 0.000 2.974 107 S CB -1.093 62.138 63.200 0.052 0.000 0.320 107 S HN 0.777 nan 8.310 nan 0.000 1.613 108 G N -0.168 108.672 108.800 0.067 0.000 2.394 108 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.215 108 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.215 108 G C 1.354 176.323 174.900 0.116 0.000 1.165 108 G CA 1.741 46.882 45.100 0.069 0.000 0.784 108 G HN 0.775 nan 8.290 nan 0.000 0.535 109 T N 1.234 115.865 114.554 0.128 0.000 2.614 109 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 109 T C 2.503 177.245 174.700 0.069 0.000 1.055 109 T CA 1.473 63.655 62.100 0.138 0.000 1.162 109 T CB -0.841 68.106 68.868 0.130 0.000 0.863 109 T HN 0.325 nan 8.240 nan 0.000 0.414 110 G N 0.648 109.476 108.800 0.047 0.000 2.501 110 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.220 110 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.220 110 G C 1.756 176.695 174.900 0.065 0.000 1.114 110 G CA 1.064 46.184 45.100 0.034 0.000 0.757 110 G HN 0.491 nan 8.290 nan 0.000 0.559 111 S N -0.172 115.590 115.700 0.104 0.000 2.388 111 S HA 0.142 4.612 4.470 -0.000 0.000 0.223 111 S C 2.228 176.876 174.600 0.080 0.000 1.034 111 S CA 0.053 58.346 58.200 0.154 0.000 0.963 111 S CB -0.097 63.263 63.200 0.267 0.000 0.827 111 S HN 0.300 nan 8.310 nan 0.000 0.481 112 L N 1.149 122.441 121.223 0.114 0.000 2.046 112 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 112 L C 2.718 179.540 176.870 -0.081 0.000 1.077 112 L CA 1.262 56.148 54.840 0.077 0.000 0.747 112 L CB -0.340 41.737 42.059 0.030 0.000 0.896 112 L HN 0.197 nan 8.230 nan 0.000 0.432 113 R N 0.277 120.719 120.500 -0.097 0.000 2.096 113 R HA -0.142 4.197 4.340 -0.000 0.000 0.235 113 R C 2.117 178.359 176.300 -0.097 0.000 1.127 113 R CA 1.952 57.981 56.100 -0.118 0.000 0.968 113 R CB -0.855 29.403 30.300 -0.069 0.000 0.861 113 R HN 0.370 nan 8.270 nan 0.000 0.440 114 V N -0.806 119.030 119.914 -0.131 0.000 2.548 114 V HA 0.116 4.235 4.120 -0.000 0.000 0.249 114 V C 1.851 177.731 176.094 -0.357 0.000 1.055 114 V CA 1.985 64.192 62.300 -0.153 0.000 1.065 114 V CB -0.832 30.962 31.823 -0.049 0.000 0.681 114 V HN 0.324 nan 8.190 nan 0.000 0.462 115 G N -0.097 108.211 108.800 -0.820 0.000 2.418 115 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 115 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 115 G C 1.744 176.665 174.900 0.034 0.000 1.158 115 G CA 1.121 45.603 45.100 -1.030 0.000 0.771 115 G HN 0.891 nan 8.290 nan 0.000 0.545 116 A N 1.163 124.050 122.820 0.112 0.000 1.898 116 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 116 A C 2.216 179.915 177.584 0.191 0.000 1.181 116 A CA 1.789 53.977 52.037 0.251 0.000 0.620 116 A CB -0.430 18.577 19.000 0.011 0.000 0.819 116 A HN 0.328 nan 8.150 nan 0.000 0.442 117 N N -1.183 117.574 118.700 0.097 0.000 2.364 117 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 117 N C 1.187 176.804 175.510 0.179 0.000 1.022 117 N CA 1.173 54.286 53.050 0.104 0.000 0.883 117 N CB -0.492 38.030 38.487 0.059 0.000 0.965 117 N HN 0.603 nan 8.380 nan 0.000 0.438 118 F N 0.921 120.934 119.950 0.106 0.000 2.149 118 F HA 0.100 4.627 4.527 -0.000 0.000 0.294 118 F C 1.848 177.841 175.800 0.321 0.000 1.095 118 F CA 0.693 58.847 58.000 0.258 0.000 1.276 118 F CB -0.247 38.911 39.000 0.263 0.000 1.023 118 F HN -0.097 nan 8.300 nan 0.000 0.480 119 L N 0.387 121.863 121.223 0.423 0.000 1.990 119 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 119 L C 2.731 179.733 176.870 0.220 0.000 1.072 119 L CA 2.013 57.061 54.840 0.346 0.000 0.755 119 L CB -1.153 41.096 42.059 0.317 0.000 0.889 119 L HN 0.300 nan 8.230 nan 0.000 0.432 120 Q N 0.625 120.521 119.800 0.159 0.000 2.112 120 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 120 Q C 2.294 178.251 176.000 -0.072 0.000 0.987 120 Q CA 1.874 57.721 55.803 0.073 0.000 0.858 120 Q CB -0.074 28.699 28.738 0.058 0.000 0.905 120 Q HN 0.417 nan 8.270 nan 0.000 0.420 121 R N -1.320 119.062 120.500 -0.197 0.000 2.062 121 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 121 R C 1.717 177.581 176.300 -0.727 0.000 1.128 121 R CA 1.640 57.407 56.100 -0.556 0.000 0.960 121 R CB -0.014 29.784 30.300 -0.835 0.000 0.855 121 R HN 0.237 nan 8.270 nan 0.000 0.432 122 F N -1.787 118.000 119.950 -0.272 0.000 2.717 122 F HA 0.198 4.725 4.527 -0.000 0.000 0.297 122 F C 0.266 176.008 175.800 -0.096 0.000 1.113 122 F CA -0.581 57.260 58.000 -0.266 0.000 1.319 122 F CB 0.236 38.915 39.000 -0.536 0.000 1.097 122 F HN -0.126 nan 8.300 nan 0.000 0.595 123 F N 3.942 123.920 119.950 0.047 0.000 2.434 123 F HA 0.179 4.705 4.527 -0.000 0.000 0.358 123 F C 1.544 177.324 175.800 -0.032 0.000 1.136 123 F CA -0.826 57.263 58.000 0.149 0.000 1.157 123 F CB 0.332 39.485 39.000 0.254 0.000 1.167 123 F HN -0.018 nan 8.300 nan 0.000 0.539 124 K N 3.590 123.535 120.400 -0.759 0.000 2.314 124 K HA -0.037 4.283 4.320 -0.000 0.000 0.198 124 K C 0.901 177.104 176.600 -0.662 0.000 1.045 124 K CA 0.800 56.671 56.287 -0.694 0.000 0.988 124 K CB -0.333 31.701 32.500 -0.777 0.000 0.783 124 K HN 0.482 nan 8.250 nan 0.000 0.484 125 F N 1.602 121.220 119.950 -0.553 0.000 2.802 125 F HA 0.226 4.753 4.527 -0.001 0.000 0.302 125 F C 0.679 176.471 175.800 -0.014 0.000 1.211 125 F CA -0.379 57.435 58.000 -0.309 0.000 1.431 125 F CB -0.258 38.505 39.000 -0.396 0.000 1.114 125 F HN -0.029 nan 8.300 nan 0.000 0.567 134 Y N 6.455 126.719 120.300 -0.060 0.000 2.404 134 Y HA 0.721 5.271 4.550 -0.001 0.000 0.344 134 Y C 0.192 176.195 175.900 0.172 0.000 0.995 134 Y CA -0.436 57.718 58.100 0.090 0.000 1.201 134 Y CB 1.463 40.033 38.460 0.184 0.000 1.151 134 Y HN 0.610 nan 8.280 nan 0.000 0.517 135 L N 7.295 128.608 121.223 0.150 0.000 2.322 135 L HA 0.523 4.863 4.340 -0.000 0.000 0.279 135 L C -2.218 174.400 176.870 -0.420 0.000 1.036 135 L CA -3.011 51.830 54.840 0.001 0.000 0.807 135 L CB 0.879 42.929 42.059 -0.015 0.000 1.226 135 L HN 0.396 nan 8.230 nan 0.000 0.433 136 P HA 0.164 nan 4.420 nan 0.000 0.272 136 P C -1.330 175.755 177.300 -0.358 0.000 1.223 136 P CA -0.413 62.094 63.100 -0.988 0.000 0.784 136 P CB 0.352 31.706 31.700 -0.577 0.000 0.923 137 K N 3.196 123.470 120.400 -0.211 0.000 2.316 137 K HA 0.451 4.771 4.320 -0.000 0.000 0.267 137 K C -2.276 174.372 176.600 0.080 0.000 1.025 137 K CA -1.680 54.592 56.287 -0.026 0.000 0.896 137 K CB 1.125 33.639 32.500 0.022 0.000 1.124 137 K HN 0.388 nan 8.250 nan 0.000 0.451 138 P HA 0.285 nan 4.420 nan 0.000 0.289 138 P C -0.625 176.701 177.300 0.044 0.000 1.300 138 P CA -0.706 62.409 63.100 0.025 0.000 0.828 138 P CB 1.629 33.333 31.700 0.007 0.000 1.235 139 S N -1.652 114.092 115.700 0.072 0.000 2.751 139 S HA 0.531 5.001 4.470 -0.000 0.000 0.310 139 S C -1.394 173.299 174.600 0.155 0.000 1.128 139 S CA -0.650 57.658 58.200 0.179 0.000 0.931 139 S CB 0.150 63.588 63.200 0.397 0.000 1.177 139 S HN 0.463 nan 8.310 nan 0.000 0.530 140 W N 1.806 123.084 121.300 -0.036 0.000 2.158 140 W HA 0.429 5.089 4.660 -0.000 0.000 0.339 140 W C 1.243 177.650 176.519 -0.187 0.000 1.294 140 W CA 0.041 57.256 57.345 -0.217 0.000 1.231 140 W CB -0.132 29.076 29.460 -0.420 0.000 1.143 140 W HN 0.758 nan 8.180 nan 0.000 0.571 141 G N 3.052 111.631 108.800 -0.369 0.000 2.442 141 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.219 141 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.219 141 G C 1.325 175.854 174.900 -0.619 0.000 1.141 141 G CA 1.155 46.002 45.100 -0.422 0.000 0.763 141 G HN 0.577 nan 8.290 nan 0.000 0.554 142 N N 0.128 118.037 118.700 -1.318 0.000 2.453 142 N HA -0.026 4.714 4.740 -0.000 0.000 0.183 142 N C 1.753 176.846 175.510 -0.694 0.000 1.041 142 N CA 0.555 52.881 53.050 -1.207 0.000 0.900 142 N CB -0.356 37.077 38.487 -1.756 0.000 0.961 142 N HN 0.629 nan 8.380 nan 0.000 0.443 143 H N -1.592 117.225 119.070 -0.423 0.000 2.387 143 H HA -0.036 4.520 4.556 -0.001 0.000 0.299 143 H C 1.630 176.974 175.328 0.026 0.000 1.090 143 H CA 1.573 57.580 56.048 -0.068 0.000 1.332 143 H CB 0.157 30.024 29.762 0.175 0.000 1.386 143 H HN 0.170 nan 8.280 nan 0.000 0.516 144 T N 1.509 116.118 114.554 0.092 0.000 2.622 144 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 144 T C -0.663 174.064 174.700 0.045 0.000 1.047 144 T CA 1.682 63.833 62.100 0.085 0.000 1.159 144 T CB -0.990 67.889 68.868 0.019 0.000 0.863 144 T HN 0.392 nan 8.240 nan 0.000 0.422 145 P HA 0.068 nan 4.420 nan 0.000 0.218 145 P C 1.566 178.809 177.300 -0.095 0.000 1.149 145 P CA 0.892 63.949 63.100 -0.072 0.000 0.817 145 P CB -0.293 31.339 31.700 -0.113 0.000 0.785 146 I N -1.608 118.860 120.570 -0.171 0.000 2.163 146 I HA -0.258 3.911 4.170 -0.000 0.000 0.243 146 I C 2.272 178.202 176.117 -0.310 0.000 1.085 146 I CA 1.687 62.816 61.300 -0.286 0.000 1.347 146 I CB -0.777 36.943 38.000 -0.466 0.000 1.044 146 I HN -0.166 nan 8.210 nan 0.000 0.408 147 F N 0.568 120.509 119.950 -0.015 0.000 2.259 147 F HA -0.105 4.421 4.527 -0.000 0.000 0.298 147 F C 2.699 178.497 175.800 -0.003 0.000 1.088 147 F CA 1.140 59.138 58.000 -0.004 0.000 1.358 147 F CB -0.596 38.395 39.000 -0.016 0.000 1.040 147 F HN -0.111 nan 8.300 nan 0.000 0.505 148 R N 0.457 121.042 120.500 0.141 0.000 2.062 148 R HA -0.146 4.194 4.340 -0.000 0.000 0.231 148 R C 1.855 178.180 176.300 0.042 0.000 1.136 148 R CA 1.870 58.017 56.100 0.078 0.000 0.948 148 R CB -0.446 29.881 30.300 0.046 0.000 0.845 148 R HN 0.041 nan 8.270 nan 0.000 0.430 149 D N -0.132 120.274 120.400 0.009 0.000 2.182 149 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 149 D C 1.397 177.699 176.300 0.003 0.000 0.986 149 D CA 1.411 55.407 54.000 -0.006 0.000 0.847 149 D CB -0.058 40.721 40.800 -0.035 0.000 0.942 149 D HN 0.397 nan 8.370 nan 0.000 0.467 150 A N -0.797 122.029 122.820 0.011 0.000 2.168 150 A HA 0.348 4.668 4.320 -0.000 0.000 0.215 150 A C 1.781 179.400 177.584 0.057 0.000 1.152 150 A CA 1.309 53.364 52.037 0.030 0.000 0.716 150 A CB -0.223 18.794 19.000 0.028 0.000 0.794 150 A HN 0.301 nan 8.150 nan 0.000 0.465 151 G N -1.939 106.899 108.800 0.062 0.000 2.144 151 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.218 151 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.218 151 G C 0.010 174.959 174.900 0.081 0.000 0.988 151 G CA 0.238 45.371 45.100 0.056 0.000 0.659 151 G HN 0.456 nan 8.290 nan 0.000 0.522 155 L N 2.849 124.022 121.223 -0.083 0.000 2.307 155 L HA 0.485 4.825 4.340 -0.000 0.000 0.282 155 L C 0.131 176.864 176.870 -0.228 0.000 1.051 155 L CA -0.344 54.411 54.840 -0.141 0.000 0.804 155 L CB 1.179 43.203 42.059 -0.057 0.000 1.197 155 L HN 0.464 nan 8.230 nan 0.000 0.431 156 Q N 2.265 121.836 119.800 -0.382 0.000 2.633 156 Q HA 0.890 5.229 4.340 -0.000 0.000 0.292 156 Q C -1.153 174.732 176.000 -0.192 0.000 1.089 156 Q CA -1.019 54.501 55.803 -0.473 0.000 0.811 156 Q CB 2.725 30.867 28.738 -0.993 0.000 1.472 156 Q HN 0.668 nan 8.270 nan 0.000 0.464 157 A N 0.408 123.243 122.820 0.025 0.000 2.572 157 A HA 0.770 5.090 4.320 -0.000 0.000 0.295 157 A C -1.910 175.861 177.584 0.312 0.000 1.072 157 A CA -0.647 51.466 52.037 0.126 0.000 0.691 157 A CB 1.332 20.345 19.000 0.021 0.000 1.291 157 A HN 0.660 nan 8.150 nan 0.000 0.404 158 Y N -0.924 119.496 120.300 0.199 0.000 2.545 158 Y HA 0.822 5.372 4.550 -0.001 0.000 0.348 158 Y C -0.017 175.971 175.900 0.147 0.000 1.002 158 Y CA -1.249 56.946 58.100 0.158 0.000 1.039 158 Y CB 1.059 39.593 38.460 0.124 0.000 1.271 158 Y HN 0.739 nan 8.280 nan 0.000 0.467 159 R N 1.097 121.723 120.500 0.210 0.000 2.643 159 R HA 0.131 4.471 4.340 -0.000 0.000 0.270 159 R C -0.822 175.613 176.300 0.225 0.000 1.061 159 R CA 0.513 56.697 56.100 0.139 0.000 1.107 159 R CB 0.294 30.652 30.300 0.097 0.000 0.999 159 R HN 0.952 nan 8.270 nan 0.000 0.460 160 Y N 1.617 121.922 120.300 0.008 0.000 3.260 160 Y HA 0.129 4.679 4.550 -0.000 0.000 0.202 160 Y C -1.093 174.832 175.900 0.041 0.000 0.962 160 Y CA -0.186 57.922 58.100 0.013 0.000 1.582 160 Y CB 0.379 38.774 38.460 -0.109 0.000 1.478 160 Y HN 0.542 nan 8.280 nan 0.000 0.384 161 Y N 2.926 123.224 120.300 -0.004 0.000 2.335 161 Y HA 0.437 4.987 4.550 -0.000 0.000 0.339 161 Y C -1.001 174.886 175.900 -0.022 0.000 0.987 161 Y CA -1.552 56.509 58.100 -0.065 0.000 1.140 161 Y CB 0.807 39.279 38.460 0.019 0.000 1.173 161 Y HN 0.185 nan 8.280 nan 0.000 0.486 162 D N 8.174 128.316 120.400 -0.431 0.000 2.274 162 D HA 0.329 4.969 4.640 -0.000 0.000 0.239 162 D C -2.108 173.761 176.300 -0.719 0.000 1.104 162 D CA -2.542 51.223 54.000 -0.391 0.000 0.840 162 D CB 1.986 42.633 40.800 -0.254 0.000 1.100 162 D HN 0.300 nan 8.370 nan 0.000 0.477 163 P HA -0.002 nan 4.420 nan 0.000 0.230 163 P C 0.781 177.941 177.300 -0.233 0.000 1.168 163 P CA 0.581 63.475 63.100 -0.343 0.000 0.793 163 P CB 0.477 32.158 31.700 -0.030 0.000 0.851 164 K N -0.176 120.112 120.400 -0.187 0.000 2.057 164 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 164 K C 1.647 178.155 176.600 -0.154 0.000 1.049 164 K CA 1.773 57.976 56.287 -0.139 0.000 0.931 164 K CB -0.653 31.786 32.500 -0.102 0.000 0.714 164 K HN 0.134 nan 8.250 nan 0.000 0.440 165 T N -0.235 114.209 114.554 -0.184 0.000 3.065 165 T HA 0.042 4.392 4.350 -0.000 0.000 0.252 165 T C 0.557 175.147 174.700 -0.184 0.000 1.099 165 T CA 0.175 62.178 62.100 -0.162 0.000 1.063 165 T CB -0.296 68.478 68.868 -0.155 0.000 0.948 165 T HN 0.245 nan 8.240 nan 0.000 0.506 166 C N 3.512 122.632 119.300 -0.300 0.000 4.167 166 C HA -0.065 4.394 4.460 -0.000 0.000 0.302 166 C C 0.837 175.750 174.990 -0.128 0.000 1.384 166 C CA 0.229 59.082 59.018 -0.274 0.000 2.041 166 C CB -3.051 24.655 27.740 -0.057 0.000 1.303 166 C HN 0.807 nan 8.230 nan 0.000 0.718 167 S N -1.719 113.801 115.700 -0.300 0.000 2.596 167 S HA 0.750 5.220 4.470 -0.000 0.000 0.270 167 S C -0.811 173.690 174.600 -0.166 0.000 1.155 167 S CA -1.146 57.002 58.200 -0.086 0.000 0.827 167 S CB 1.241 64.400 63.200 -0.070 0.000 1.130 167 S HN 1.017 nan 8.310 nan 0.000 0.467 168 L N 1.839 122.997 121.223 -0.109 0.000 2.525 168 L HA 0.353 4.692 4.340 -0.000 0.000 0.278 168 L C 0.030 176.792 176.870 -0.181 0.000 1.218 168 L CA 0.758 55.445 54.840 -0.255 0.000 0.878 168 L CB 0.230 42.076 42.059 -0.356 0.000 1.127 168 L HN 0.872 nan 8.230 nan 0.000 0.492 169 D N 3.693 123.984 120.400 -0.182 0.000 2.781 169 D HA -0.020 4.620 4.640 -0.000 0.000 0.254 169 D C 1.018 177.309 176.300 -0.014 0.000 1.213 169 D CA -0.226 53.725 54.000 -0.081 0.000 0.994 169 D CB -0.223 40.530 40.800 -0.079 0.000 1.019 169 D HN 0.534 nan 8.370 nan 0.000 0.514 170 F N 1.298 121.161 119.950 -0.146 0.000 2.147 170 F HA -0.265 4.262 4.527 -0.000 0.000 0.301 170 F C 1.958 177.727 175.800 -0.052 0.000 1.084 170 F CA 1.618 59.555 58.000 -0.106 0.000 1.268 170 F CB -0.304 38.636 39.000 -0.100 0.000 1.009 170 F HN 0.182 nan 8.300 nan 0.000 0.486 171 T N -0.718 113.825 114.554 -0.019 0.000 2.643 171 T HA -0.131 4.218 4.350 -0.000 0.000 0.264 171 T C 2.237 176.871 174.700 -0.109 0.000 1.045 171 T CA 1.509 63.560 62.100 -0.081 0.000 1.155 171 T CB -1.336 67.519 68.868 -0.022 0.000 0.863 171 T HN 0.410 nan 8.240 nan 0.000 0.420 172 G N 1.382 110.146 108.800 -0.061 0.000 2.446 172 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 172 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 172 G C 1.870 176.753 174.900 -0.028 0.000 1.168 172 G CA 1.146 46.227 45.100 -0.032 0.000 0.771 172 G HN 0.599 nan 8.290 nan 0.000 0.551 173 A N 0.776 123.576 122.820 -0.034 0.000 1.869 173 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 173 A C 2.460 179.969 177.584 -0.124 0.000 1.203 173 A CA 2.657 54.704 52.037 0.016 0.000 0.638 173 A CB -0.480 18.498 19.000 -0.036 0.000 0.831 173 A HN 0.293 nan 8.150 nan 0.000 0.450 174 M N -0.583 118.821 119.600 -0.326 0.000 2.149 174 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 174 M C 1.945 178.142 176.300 -0.171 0.000 1.064 174 M CA 1.585 56.686 55.300 -0.332 0.000 1.102 174 M CB -1.629 30.706 32.600 -0.442 0.000 1.369 174 M HN 0.568 nan 8.290 nan 0.000 0.408 175 E N 0.183 120.314 120.200 -0.115 0.000 2.031 175 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 175 E C 1.656 178.230 176.600 -0.043 0.000 0.994 175 E CA 1.329 57.691 56.400 -0.064 0.000 0.800 175 E CB -0.010 29.669 29.700 -0.034 0.000 0.752 175 E HN 0.442 nan 8.360 nan 0.000 0.447 176 D N 0.624 121.017 120.400 -0.011 0.000 2.092 176 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 176 D C 1.968 178.246 176.300 -0.036 0.000 0.994 176 D CA 0.935 54.953 54.000 0.030 0.000 0.828 176 D CB -0.294 40.582 40.800 0.126 0.000 0.963 176 D HN 0.172 nan 8.370 nan 0.000 0.450 177 I N 1.053 121.571 120.570 -0.087 0.000 2.118 177 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 177 I C 2.436 178.457 176.117 -0.160 0.000 1.070 177 I CA 1.571 62.762 61.300 -0.182 0.000 1.327 177 I CB -0.532 37.318 38.000 -0.249 0.000 1.034 177 I HN 0.043 nan 8.210 nan 0.000 0.405 178 S N 0.665 116.294 115.700 -0.119 0.000 2.440 178 S HA -0.195 4.275 4.470 -0.000 0.000 0.238 178 S C 1.609 176.163 174.600 -0.077 0.000 1.010 178 S CA 1.099 59.244 58.200 -0.092 0.000 0.972 178 S CB -0.411 62.745 63.200 -0.073 0.000 0.774 178 S HN 0.479 nan 8.310 nan 0.000 0.501 179 K N 0.065 120.420 120.400 -0.076 0.000 2.399 179 K HA 0.406 4.726 4.320 -0.000 0.000 0.204 179 K C -0.292 176.263 176.600 -0.075 0.000 1.023 179 K CA -0.298 55.959 56.287 -0.051 0.000 1.127 179 K CB 0.168 32.656 32.500 -0.019 0.000 0.856 179 K HN 0.372 nan 8.250 nan 0.000 0.514 180 I N 2.808 123.278 120.570 -0.167 0.000 2.634 180 I HA 0.027 4.197 4.170 -0.000 0.000 0.284 180 I C -2.134 173.904 176.117 -0.131 0.000 1.124 180 I CA -2.161 58.957 61.300 -0.303 0.000 1.417 180 I CB 0.673 38.321 38.000 -0.587 0.000 1.396 180 I HN -0.097 nan 8.210 nan 0.000 0.571 181 P HA 0.071 nan 4.420 nan 0.000 0.272 181 P C -1.019 176.297 177.300 0.027 0.000 1.223 181 P CA -0.274 62.844 63.100 0.031 0.000 0.784 181 P CB 0.356 32.116 31.700 0.100 0.000 0.923 182 E N 1.591 121.811 120.200 0.034 0.000 2.392 182 E HA 0.009 4.359 4.350 -0.000 0.000 0.264 182 E C -0.030 176.618 176.600 0.080 0.000 1.024 182 E CA 0.065 56.485 56.400 0.034 0.000 0.903 182 E CB 0.000 29.711 29.700 0.018 0.000 0.963 182 E HN 0.287 nan 8.360 nan 0.000 0.432 183 K N 0.256 120.702 120.400 0.077 0.000 3.200 183 K HA -0.137 4.182 4.320 -0.000 0.000 0.272 183 K C -0.776 176.023 176.600 0.331 0.000 1.150 183 K CA 0.357 56.733 56.287 0.148 0.000 0.801 183 K CB -1.761 30.781 32.500 0.069 0.000 1.269 183 K HN 0.528 nan 8.250 nan 0.000 0.500 184 S N -0.247 115.592 115.700 0.232 0.000 2.767 184 S HA 0.761 5.231 4.470 -0.000 0.000 0.300 184 S C 0.251 174.946 174.600 0.159 0.000 1.123 184 S CA -1.131 57.233 58.200 0.274 0.000 0.992 184 S CB 1.549 64.942 63.200 0.321 0.000 1.138 184 S HN 0.234 nan 8.310 nan 0.000 0.550 185 I N 1.121 121.784 120.570 0.156 0.000 2.377 185 I HA 0.504 4.674 4.170 -0.000 0.000 0.293 185 I C -0.595 175.598 176.117 0.127 0.000 0.987 185 I CA -0.440 60.880 61.300 0.034 0.000 1.185 185 I CB 1.277 39.220 38.000 -0.095 0.000 1.341 185 I HN 0.576 nan 8.210 nan 0.000 0.455 186 I N 6.797 127.402 120.570 0.058 0.000 2.436 186 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 186 I C -1.388 174.748 176.117 0.031 0.000 1.010 186 I CA -0.708 60.634 61.300 0.070 0.000 1.098 186 I CB 1.316 39.275 38.000 -0.069 0.000 1.266 186 I HN 0.449 nan 8.210 nan 0.000 0.434 187 L N 8.129 129.385 121.223 0.055 0.000 2.312 187 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 187 L C -1.590 175.296 176.870 0.026 0.000 1.070 187 L CA -0.477 54.334 54.840 -0.048 0.000 0.805 187 L CB 1.429 43.375 42.059 -0.189 0.000 1.174 187 L HN 0.570 nan 8.230 nan 0.000 0.434 188 L N 4.884 126.029 121.223 -0.129 0.000 2.436 188 L HA 0.415 4.754 4.340 -0.000 0.000 0.268 188 L C -0.105 176.817 176.870 0.086 0.000 0.974 188 L CA -0.501 54.324 54.840 -0.027 0.000 0.826 188 L CB 1.842 43.604 42.059 -0.495 0.000 1.291 188 L HN 0.495 nan 8.230 nan 0.000 0.406 189 H N 2.984 122.172 119.070 0.196 0.000 2.800 189 H HA 0.215 4.771 4.556 -0.000 0.000 0.291 189 H C 0.913 176.549 175.328 0.512 0.000 1.076 189 H CA 0.153 56.370 56.048 0.283 0.000 1.452 189 H CB 1.311 31.182 29.762 0.182 0.000 1.461 189 H HN 0.860 nan 8.280 nan 0.000 0.488 190 A N 3.997 127.203 122.820 0.645 0.000 1.958 190 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 190 A C 1.185 179.042 177.584 0.455 0.000 1.178 190 A CA 1.659 54.013 52.037 0.528 0.000 0.642 190 A CB -0.489 18.631 19.000 0.200 0.000 0.816 190 A HN 0.869 nan 8.150 nan 0.000 0.453 191 C N -6.865 112.706 119.300 0.451 0.000 3.275 191 C HA 0.670 5.130 4.460 -0.000 0.000 0.345 191 C C 0.346 175.553 174.990 0.360 0.000 1.257 191 C CA -0.764 58.499 59.018 0.409 0.000 1.203 191 C CB 0.765 28.688 27.740 0.304 0.000 1.492 191 C HN 2.294 nan 8.230 nan 0.000 0.484 192 A N 1.324 124.312 122.820 0.279 0.000 2.546 192 A HA -0.065 4.255 4.320 -0.000 0.000 0.295 192 A C 0.169 177.824 177.584 0.119 0.000 1.455 192 A CA 1.155 53.273 52.037 0.135 0.000 0.730 192 A CB -2.199 16.805 19.000 0.007 0.000 1.111 192 A HN 2.384 nan 8.150 nan 0.000 0.411 193 H N 1.288 120.401 119.070 0.071 0.000 3.145 193 H HA 0.175 4.731 4.556 -0.000 0.000 0.288 193 H C 0.290 175.520 175.328 -0.164 0.000 0.969 193 H CA 1.233 57.226 56.048 -0.092 0.000 1.444 193 H CB 0.398 30.046 29.762 -0.190 0.000 1.500 193 H HN 0.670 nan 8.280 nan 0.000 0.552 194 N N 7.040 125.463 118.700 -0.462 0.000 2.426 194 N HA 0.138 4.878 4.740 -0.000 0.000 0.275 194 N C -2.103 173.124 175.510 -0.471 0.000 1.019 194 N CA -2.258 50.585 53.050 -0.345 0.000 0.941 194 N CB 1.553 39.935 38.487 -0.175 0.000 1.123 194 N HN 0.376 nan 8.380 nan 0.000 0.486 195 P HA 0.112 nan 4.420 nan 0.000 0.261 195 P C 0.924 177.910 177.300 -0.523 0.000 1.268 195 P CA 0.270 63.052 63.100 -0.529 0.000 0.833 195 P CB 0.518 31.838 31.700 -0.633 0.000 1.231 196 T N -0.160 114.139 114.554 -0.424 0.000 2.821 196 T HA 0.056 4.405 4.350 -0.000 0.000 0.267 196 T C 1.434 176.068 174.700 -0.111 0.000 1.046 196 T CA 1.856 63.649 62.100 -0.511 0.000 1.139 196 T CB -1.062 67.469 68.868 -0.561 0.000 0.871 196 T HN 0.297 nan 8.240 nan 0.000 0.454 197 G N 0.754 109.579 108.800 0.042 0.000 2.221 197 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.265 197 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.265 197 G C -0.013 174.962 174.900 0.125 0.000 1.041 197 G CA 0.267 45.428 45.100 0.103 0.000 0.807 197 G HN 0.606 nan 8.290 nan 0.000 0.502 198 V N 0.544 120.539 119.914 0.134 0.000 2.447 198 V HA 0.487 4.607 4.120 -0.000 0.000 0.292 198 V C -0.876 175.329 176.094 0.184 0.000 1.021 198 V CA -1.114 61.267 62.300 0.135 0.000 0.850 198 V CB 1.855 33.753 31.823 0.125 0.000 1.005 198 V HN 0.248 nan 8.190 nan 0.000 0.426 199 D N 5.043 125.545 120.400 0.170 0.000 2.299 199 D HA 0.592 5.232 4.640 -0.000 0.000 0.243 199 D C -2.532 173.780 176.300 0.020 0.000 0.982 199 D CA -1.508 52.612 54.000 0.200 0.000 0.924 199 D CB 1.915 42.897 40.800 0.302 0.000 1.238 199 D HN 0.255 nan 8.370 nan 0.000 0.484 200 P HA 0.236 nan 4.420 nan 0.000 0.272 200 P C -0.214 176.978 177.300 -0.180 0.000 1.223 200 P CA -0.284 62.590 63.100 -0.376 0.000 0.784 200 P CB 0.785 32.008 31.700 -0.796 0.000 0.923 201 R N 0.735 121.115 120.500 -0.200 0.000 2.577 201 R HA 0.198 4.538 4.340 -0.000 0.000 0.269 201 R C 1.622 177.952 176.300 0.049 0.000 1.084 201 R CA -0.561 55.502 56.100 -0.062 0.000 1.163 201 R CB 0.072 30.305 30.300 -0.113 0.000 1.100 201 R HN 0.482 nan 8.270 nan 0.000 0.547 202 Q N 1.015 120.841 119.800 0.044 0.000 2.118 202 Q HA -0.278 4.061 4.340 -0.000 0.000 0.211 202 Q C 1.221 177.293 176.000 0.120 0.000 0.998 202 Q CA 1.836 57.631 55.803 -0.013 0.000 0.872 202 Q CB 0.144 28.600 28.738 -0.469 0.000 0.925 202 Q HN 0.487 nan 8.270 nan 0.000 0.414 203 E N -0.004 120.195 120.200 -0.002 0.000 2.204 203 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 203 E C 1.869 178.476 176.600 0.011 0.000 0.990 203 E CA 1.047 57.456 56.400 0.015 0.000 0.821 203 E CB -0.051 29.624 29.700 -0.043 0.000 0.750 203 E HN 0.578 nan 8.360 nan 0.000 0.477 204 Q N -0.989 118.721 119.800 -0.151 0.000 2.212 204 Q HA -0.056 4.283 4.340 -0.000 0.000 0.199 204 Q C 1.956 178.049 176.000 0.154 0.000 0.950 204 Q CA 0.523 56.057 55.803 -0.448 0.000 0.863 204 Q CB -0.099 27.867 28.738 -1.286 0.000 0.944 204 Q HN 0.366 nan 8.270 nan 0.000 0.465 205 W N 1.778 123.218 121.300 0.233 0.000 2.355 205 W HA -0.147 4.513 4.660 0.000 0.000 0.309 205 W C 2.060 178.840 176.519 0.436 0.000 1.206 205 W CA 0.648 58.272 57.345 0.466 0.000 1.284 205 W CB 0.262 30.074 29.460 0.588 0.000 1.145 205 W HN 0.023 nan 8.180 nan 0.000 0.502 206 K N -0.108 120.635 120.400 0.570 0.000 2.209 206 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 206 K C 1.714 178.509 176.600 0.325 0.000 1.048 206 K CA 1.021 57.531 56.287 0.370 0.000 0.940 206 K CB -0.227 32.406 32.500 0.222 0.000 0.729 206 K HN 0.044 nan 8.250 nan 0.000 0.451 207 E N 1.105 121.518 120.200 0.354 0.000 2.028 207 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 207 E C 1.979 178.742 176.600 0.271 0.000 0.984 207 E CA 0.670 57.265 56.400 0.324 0.000 0.800 207 E CB -0.193 29.821 29.700 0.523 0.000 0.758 207 E HN 0.061 nan 8.360 nan 0.000 0.448 208 L N 1.102 122.567 121.223 0.403 0.000 1.990 208 L HA -0.200 4.139 4.340 -0.000 0.000 0.213 208 L C 2.314 179.282 176.870 0.163 0.000 1.072 208 L CA 2.204 57.254 54.840 0.349 0.000 0.755 208 L CB -1.473 40.965 42.059 0.631 0.000 0.889 208 L HN 0.093 nan 8.230 nan 0.000 0.432 209 A N -1.270 121.544 122.820 -0.010 0.000 1.859 209 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 209 A C 2.360 179.764 177.584 -0.300 0.000 1.198 209 A CA 2.650 54.286 52.037 -0.668 0.000 0.629 209 A CB -1.138 17.474 19.000 -0.647 0.000 0.830 209 A HN 0.565 nan 8.150 nan 0.000 0.446 210 S N -0.353 115.290 115.700 -0.095 0.000 2.393 210 S HA -0.291 4.179 4.470 -0.000 0.000 0.235 210 S C 1.979 176.548 174.600 -0.053 0.000 1.061 210 S CA 2.416 60.590 58.200 -0.044 0.000 1.129 210 S CB -1.468 61.748 63.200 0.026 0.000 1.011 210 S HN 1.273 nan 8.310 nan 0.000 0.436 211 V N 1.107 121.001 119.914 -0.034 0.000 2.667 211 V HA 0.015 4.135 4.120 -0.000 0.000 0.252 211 V C 2.221 178.285 176.094 -0.050 0.000 1.065 211 V CA 1.377 63.651 62.300 -0.043 0.000 1.083 211 V CB -0.948 30.845 31.823 -0.049 0.000 0.692 211 V HN 0.498 nan 8.190 nan 0.000 0.468 212 V N -0.617 119.268 119.914 -0.048 0.000 2.809 212 V HA -0.059 4.061 4.120 -0.000 0.000 0.256 212 V C 2.472 178.545 176.094 -0.035 0.000 1.080 212 V CA 2.279 64.569 62.300 -0.017 0.000 1.102 212 V CB -0.820 31.056 31.823 0.089 0.000 0.705 212 V HN 0.611 nan 8.190 nan 0.000 0.475 213 K N 0.583 120.936 120.400 -0.079 0.000 2.116 213 K HA -0.077 4.242 4.320 -0.000 0.000 0.203 213 K C 2.353 178.924 176.600 -0.048 0.000 1.052 213 K CA 1.516 57.761 56.287 -0.071 0.000 0.952 213 K CB -0.227 32.210 32.500 -0.104 0.000 0.729 213 K HN 0.534 nan 8.250 nan 0.000 0.446 214 K N -0.032 120.339 120.400 -0.047 0.000 2.031 214 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 214 K C 1.871 178.451 176.600 -0.033 0.000 1.049 214 K CA 0.880 57.145 56.287 -0.036 0.000 0.939 214 K CB 0.177 32.658 32.500 -0.032 0.000 0.717 214 K HN 0.006 nan 8.250 nan 0.000 0.438 215 R N 0.637 121.114 120.500 -0.038 0.000 2.236 215 R HA -0.043 4.297 4.340 -0.000 0.000 0.208 215 R C 0.323 176.607 176.300 -0.026 0.000 1.036 215 R CA 0.464 56.542 56.100 -0.036 0.000 1.001 215 R CB -1.012 29.255 30.300 -0.055 0.000 0.896 215 R HN 0.508 nan 8.270 nan 0.000 0.464 216 N N 0.585 119.270 118.700 -0.025 0.000 2.746 216 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 216 N C -1.105 174.406 175.510 0.002 0.000 1.055 216 N CA -0.189 52.850 53.050 -0.018 0.000 0.699 216 N CB -0.458 38.012 38.487 -0.029 0.000 0.919 216 N HN -0.077 nan 8.380 nan 0.000 0.548 217 L N 1.157 122.388 121.223 0.013 0.000 2.468 217 L HA 0.463 4.803 4.340 -0.000 0.000 0.254 217 L C 0.774 177.680 176.870 0.060 0.000 1.171 217 L CA -0.156 54.704 54.840 0.034 0.000 0.809 217 L CB 0.858 42.915 42.059 -0.004 0.000 1.155 217 L HN 0.299 nan 8.230 nan 0.000 0.473 218 L N 1.749 123.004 121.223 0.052 0.000 2.272 218 L HA 0.582 4.922 4.340 -0.000 0.000 0.289 218 L C -0.450 176.434 176.870 0.023 0.000 1.032 218 L CA -0.534 54.319 54.840 0.022 0.000 0.810 218 L CB 1.246 43.214 42.059 -0.152 0.000 1.205 218 L HN 0.725 nan 8.230 nan 0.000 0.422 219 A N 5.342 128.205 122.820 0.072 0.000 2.252 219 A HA 0.296 4.615 4.320 -0.000 0.000 0.309 219 A C -1.272 176.350 177.584 0.064 0.000 1.285 219 A CA -0.386 51.685 52.037 0.056 0.000 0.900 219 A CB 0.184 19.260 19.000 0.126 0.000 1.157 219 A HN 0.640 nan 8.150 nan 0.000 0.536 220 Y N 3.171 123.417 120.300 -0.090 0.000 2.454 220 Y HA 0.513 5.063 4.550 -0.000 0.000 0.345 220 Y C -0.997 174.844 175.900 -0.099 0.000 0.970 220 Y CA -1.291 56.806 58.100 -0.005 0.000 1.204 220 Y CB 0.124 38.605 38.460 0.036 0.000 1.122 220 Y HN 0.565 nan 8.280 nan 0.000 0.514 221 F N 3.747 123.890 119.950 0.321 0.000 2.394 221 F HA 0.221 4.748 4.527 -0.000 0.000 0.340 221 F C 0.325 176.273 175.800 0.248 0.000 1.105 221 F CA -0.348 57.764 58.000 0.187 0.000 1.124 221 F CB 0.848 39.853 39.000 0.008 0.000 1.145 221 F HN 0.366 nan 8.300 nan 0.000 0.505 222 D N 4.434 124.985 120.400 0.252 0.000 2.349 222 D HA 0.257 4.897 4.640 -0.000 0.000 0.232 222 D C -1.057 175.343 176.300 0.167 0.000 1.071 222 D CA -0.350 53.732 54.000 0.136 0.000 0.832 222 D CB 1.094 41.851 40.800 -0.072 0.000 1.086 222 D HN 0.504 nan 8.370 nan 0.000 0.504 223 M N 3.995 123.669 119.600 0.124 0.000 2.006 223 M HA 0.530 5.010 4.480 -0.000 0.000 0.314 223 M C -0.469 175.806 176.300 -0.042 0.000 0.926 223 M CA -0.439 54.905 55.300 0.074 0.000 0.906 223 M CB 1.288 33.898 32.600 0.016 0.000 1.422 223 M HN 0.353 nan 8.290 nan 0.000 0.397 224 A N 3.684 126.451 122.820 -0.089 0.000 2.035 224 A HA 0.225 4.545 4.320 -0.000 0.000 0.208 224 A C 0.050 177.278 177.584 -0.594 0.000 1.206 224 A CA 0.460 52.242 52.037 -0.425 0.000 0.773 224 A CB 0.185 18.759 19.000 -0.710 0.000 0.878 224 A HN 0.806 nan 8.150 nan 0.000 0.469 225 Y N 0.984 121.344 120.300 0.101 0.000 2.724 225 Y HA 0.353 4.903 4.550 -0.000 0.000 0.370 225 Y C 0.503 176.505 175.900 0.170 0.000 0.978 225 Y CA -0.584 57.660 58.100 0.241 0.000 1.443 225 Y CB 0.001 38.609 38.460 0.246 0.000 1.386 225 Y HN 0.362 nan 8.280 nan 0.000 0.557 226 Q N 1.110 120.983 119.800 0.122 0.000 2.296 226 Q HA 0.390 4.729 4.340 -0.000 0.000 0.263 226 Q C 0.974 176.970 176.000 -0.006 0.000 1.026 226 Q CA 1.001 56.838 55.803 0.057 0.000 0.912 226 Q CB 0.474 29.199 28.738 -0.022 0.000 1.198 226 Q HN 0.893 nan 8.270 nan 0.000 0.407 227 G N 3.581 112.357 108.800 -0.041 0.000 2.238 227 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.217 227 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.217 227 G C 0.094 174.852 174.900 -0.236 0.000 0.996 227 G CA 0.004 44.973 45.100 -0.219 0.000 0.632 227 G HN 0.631 nan 8.290 nan 0.000 0.503 228 F N 1.456 121.442 119.950 0.059 0.000 2.749 228 F HA 0.609 5.136 4.527 -0.000 0.000 0.300 228 F C 2.378 178.209 175.800 0.052 0.000 1.103 228 F CA 1.134 59.174 58.000 0.066 0.000 1.342 228 F CB 0.406 39.500 39.000 0.156 0.000 1.098 228 F HN 0.344 nan 8.300 nan 0.000 0.586 229 A N -0.731 122.218 122.820 0.216 0.000 1.901 229 A HA -0.000 4.320 4.320 -0.000 0.000 0.210 229 A C 2.199 179.846 177.584 0.105 0.000 1.208 229 A CA 1.358 53.492 52.037 0.161 0.000 0.644 229 A CB -0.679 18.424 19.000 0.172 0.000 0.863 229 A HN 0.259 nan 8.150 nan 0.000 0.454 230 S N -2.783 112.958 115.700 0.069 0.000 2.499 230 S HA 0.419 4.889 4.470 -0.000 0.000 0.225 230 S C 1.468 176.061 174.600 -0.013 0.000 1.050 230 S CA 1.321 59.536 58.200 0.026 0.000 0.928 230 S CB 0.346 63.553 63.200 0.013 0.000 0.803 230 S HN 1.871 nan 8.310 nan 0.000 0.506 231 G N 0.709 109.479 108.800 -0.051 0.000 2.201 231 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.212 231 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.212 231 G C -0.397 174.408 174.900 -0.159 0.000 0.994 231 G CA 0.141 45.173 45.100 -0.114 0.000 0.644 231 G HN 0.634 nan 8.290 nan 0.000 0.508 232 D N 0.537 120.862 120.400 -0.125 0.000 2.492 232 D HA 0.494 5.134 4.640 -0.000 0.000 0.248 232 D C 1.994 178.219 176.300 -0.124 0.000 1.101 232 D CA -0.257 53.665 54.000 -0.130 0.000 0.840 232 D CB 1.188 41.940 40.800 -0.081 0.000 1.209 232 D HN 0.344 nan 8.370 nan 0.000 0.524 233 I N 1.871 122.336 120.570 -0.176 0.000 2.226 233 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 233 I C 1.426 177.496 176.117 -0.077 0.000 1.100 233 I CA 0.923 62.138 61.300 -0.142 0.000 1.374 233 I CB -0.364 37.524 38.000 -0.186 0.000 1.057 233 I HN 0.152 nan 8.210 nan 0.000 0.413 234 N N 0.911 119.569 118.700 -0.070 0.000 2.166 234 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 234 N C 2.005 177.526 175.510 0.018 0.000 1.019 234 N CA 1.365 54.394 53.050 -0.035 0.000 0.856 234 N CB -0.253 38.214 38.487 -0.033 0.000 0.993 234 N HN 0.353 nan 8.380 nan 0.000 0.426 235 R N 0.981 121.487 120.500 0.010 0.000 2.081 235 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 235 R C 0.881 177.233 176.300 0.086 0.000 1.131 235 R CA 1.542 57.667 56.100 0.043 0.000 0.960 235 R CB -0.026 30.270 30.300 -0.007 0.000 0.856 235 R HN 0.184 nan 8.270 nan 0.000 0.436 236 D N 0.154 120.583 120.400 0.047 0.000 2.178 236 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 236 D C 1.195 177.522 176.300 0.044 0.000 0.980 236 D CA 1.503 55.546 54.000 0.071 0.000 0.842 236 D CB -0.073 40.763 40.800 0.061 0.000 0.948 236 D HN 0.422 nan 8.370 nan 0.000 0.472 237 A N -0.466 122.350 122.820 -0.007 0.000 2.307 237 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 237 A C 1.680 179.183 177.584 -0.136 0.000 1.228 237 A CA -0.323 51.647 52.037 -0.112 0.000 0.857 237 A CB -0.863 18.052 19.000 -0.141 0.000 0.897 237 A HN 0.266 nan 8.150 nan 0.000 0.495 238 W N 0.969 122.169 121.300 -0.168 0.000 2.304 238 W HA -0.331 4.328 4.660 -0.001 0.000 0.315 238 W C 2.183 178.581 176.519 -0.201 0.000 1.233 238 W CA 2.820 60.077 57.345 -0.147 0.000 1.261 238 W CB -0.155 29.251 29.460 -0.090 0.000 1.150 238 W HN 0.367 nan 8.180 nan 0.000 0.494 239 A N 0.435 122.975 122.820 -0.467 0.000 1.930 239 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 239 A C 2.104 179.181 177.584 -0.845 0.000 1.175 239 A CA 1.517 53.036 52.037 -0.863 0.000 0.627 239 A CB -1.180 16.853 19.000 -1.612 0.000 0.815 239 A HN 0.463 nan 8.150 nan 0.000 0.443 240 L N -0.117 120.521 121.223 -0.974 0.000 1.943 240 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 240 L C 2.582 179.076 176.870 -0.627 0.000 1.074 240 L CA 2.407 56.560 54.840 -1.145 0.000 0.759 240 L CB -0.839 40.683 42.059 -0.896 0.000 0.888 240 L HN 0.416 nan 8.230 nan 0.000 0.433 241 R N -1.223 118.977 120.500 -0.501 0.000 2.139 241 R HA -0.241 4.099 4.340 -0.000 0.000 0.243 241 R C 2.351 178.420 176.300 -0.385 0.000 1.145 241 R CA 1.566 57.439 56.100 -0.378 0.000 0.976 241 R CB -0.739 29.363 30.300 -0.330 0.000 0.866 241 R HN 0.637 nan 8.270 nan 0.000 0.449 242 H N 0.044 118.718 119.070 -0.660 0.000 2.267 242 H HA -0.161 4.395 4.556 -0.001 0.000 0.297 242 H C 1.731 176.941 175.328 -0.197 0.000 1.080 242 H CA 1.925 57.607 56.048 -0.609 0.000 1.278 242 H CB -0.051 29.056 29.762 -1.092 0.000 1.365 242 H HN 0.099 nan 8.280 nan 0.000 0.489 243 F N 0.924 120.574 119.950 -0.501 0.000 2.154 243 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 243 F C 2.787 178.422 175.800 -0.274 0.000 1.087 243 F CA 1.112 58.919 58.000 -0.322 0.000 1.274 243 F CB -0.604 38.349 39.000 -0.078 0.000 1.009 243 F HN 0.169 nan 8.300 nan 0.000 0.485 244 I N 0.089 120.620 120.570 -0.066 0.000 2.202 244 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 244 I C 2.403 178.445 176.117 -0.126 0.000 1.091 244 I CA 1.777 63.026 61.300 -0.086 0.000 1.368 244 I CB -0.588 37.347 38.000 -0.107 0.000 1.058 244 I HN 0.182 nan 8.210 nan 0.000 0.410 245 E N 0.329 120.417 120.200 -0.186 0.000 2.268 245 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 245 E C 1.734 178.224 176.600 -0.183 0.000 0.995 245 E CA 0.769 57.073 56.400 -0.161 0.000 0.836 245 E CB -0.288 29.333 29.700 -0.132 0.000 0.763 245 E HN 0.450 nan 8.360 nan 0.000 0.491 246 Q N 0.227 119.855 119.800 -0.286 0.000 2.482 246 Q HA 0.061 4.401 4.340 -0.000 0.000 0.209 246 Q C 1.069 176.971 176.000 -0.163 0.000 0.961 246 Q CA 0.878 56.520 55.803 -0.269 0.000 0.945 246 Q CB 0.791 29.256 28.738 -0.456 0.000 1.012 246 Q HN 0.611 nan 8.270 nan 0.000 0.515 247 G N 1.252 109.981 108.800 -0.119 0.000 2.159 247 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.256 247 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.256 247 G C 0.115 174.989 174.900 -0.044 0.000 0.977 247 G CA -0.055 45.004 45.100 -0.068 0.000 0.652 247 G HN 0.340 nan 8.290 nan 0.000 0.531 248 I N 1.874 122.421 120.570 -0.038 0.000 2.379 248 I HA 0.251 4.420 4.170 -0.000 0.000 0.290 248 I C -0.298 175.860 176.117 0.068 0.000 1.063 248 I CA -0.349 60.973 61.300 0.037 0.000 1.351 248 I CB 0.838 38.893 38.000 0.091 0.000 1.410 248 I HN -0.069 nan 8.210 nan 0.000 0.505 249 D N 7.019 127.453 120.400 0.056 0.000 2.365 249 D HA 0.233 4.873 4.640 -0.000 0.000 0.237 249 D C -0.036 176.304 176.300 0.066 0.000 1.190 249 D CA -0.025 54.003 54.000 0.047 0.000 0.867 249 D CB 1.023 41.844 40.800 0.035 0.000 1.050 249 D HN 0.255 nan 8.370 nan 0.000 0.491 250 V N 0.475 120.426 119.914 0.062 0.000 3.134 250 V HA 0.705 4.825 4.120 -0.000 0.000 0.313 250 V C 0.350 176.425 176.094 -0.032 0.000 1.069 250 V CA -0.847 61.495 62.300 0.071 0.000 1.048 250 V CB 1.631 33.530 31.823 0.128 0.000 1.119 250 V HN 0.220 nan 8.190 nan 0.000 0.461 251 V N 1.241 121.120 119.914 -0.058 0.000 2.715 251 V HA 0.925 5.045 4.120 -0.000 0.000 0.310 251 V C -0.768 175.260 176.094 -0.111 0.000 1.054 251 V CA -0.659 61.492 62.300 -0.249 0.000 0.928 251 V CB 1.311 32.911 31.823 -0.371 0.000 1.007 251 V HN 1.380 nan 8.190 nan 0.000 0.437 252 L N 3.176 124.299 121.223 -0.167 0.000 2.506 252 L HA 0.865 5.205 4.340 -0.000 0.000 0.257 252 L C -0.631 176.349 176.870 0.183 0.000 0.964 252 L CA 0.051 54.948 54.840 0.094 0.000 0.836 252 L CB 2.208 44.249 42.059 -0.031 0.000 1.384 252 L HN 1.053 nan 8.230 nan 0.000 0.410 253 S N 2.569 118.487 115.700 0.362 0.000 2.482 253 S HA 0.740 5.210 4.470 -0.000 0.000 0.303 253 S C -1.128 173.567 174.600 0.158 0.000 1.091 253 S CA -0.420 57.997 58.200 0.362 0.000 1.057 253 S CB 1.321 64.786 63.200 0.442 0.000 1.031 253 S HN 0.766 nan 8.310 nan 0.000 0.485 254 Q N 1.630 121.494 119.800 0.106 0.000 2.394 254 Q HA 0.595 4.935 4.340 -0.000 0.000 0.273 254 Q C -1.368 174.598 176.000 -0.057 0.000 1.089 254 Q CA -0.682 55.094 55.803 -0.045 0.000 0.812 254 Q CB 2.301 30.968 28.738 -0.118 0.000 1.353 254 Q HN 0.597 nan 8.270 nan 0.000 0.438 255 S N 0.790 116.369 115.700 -0.202 0.000 2.521 255 S HA 0.487 4.957 4.470 -0.000 0.000 0.295 255 S C -1.185 173.260 174.600 -0.258 0.000 1.098 255 S CA -0.258 57.854 58.200 -0.146 0.000 0.999 255 S CB 0.585 63.676 63.200 -0.181 0.000 1.034 255 S HN 0.650 nan 8.310 nan 0.000 0.483 256 Y N 2.379 122.654 120.300 -0.041 0.000 2.612 256 Y HA 0.374 4.924 4.550 0.000 0.000 0.250 256 Y C 1.831 177.647 175.900 -0.140 0.000 1.175 256 Y CA 0.216 58.282 58.100 -0.057 0.000 1.205 256 Y CB 0.108 38.555 38.460 -0.023 0.000 1.201 256 Y HN 0.807 nan 8.280 nan 0.000 0.532 257 A N 0.353 123.133 122.820 -0.066 0.000 1.877 257 A HA -0.196 4.123 4.320 -0.000 0.000 0.216 257 A C 1.961 179.211 177.584 -0.558 0.000 1.186 257 A CA 2.039 53.924 52.037 -0.252 0.000 0.620 257 A CB -0.108 18.820 19.000 -0.119 0.000 0.822 257 A HN 0.346 nan 8.150 nan 0.000 0.443 258 K N -0.170 120.071 120.400 -0.265 0.000 2.108 258 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 258 K C 1.888 178.681 176.600 0.322 0.000 1.036 258 K CA 0.922 57.164 56.287 -0.076 0.000 0.965 258 K CB -0.283 32.184 32.500 -0.055 0.000 0.804 258 K HN 0.578 nan 8.250 nan 0.000 0.454 259 N N 1.029 119.960 118.700 0.385 0.000 2.205 259 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 259 N C 1.359 177.069 175.510 0.334 0.000 1.015 259 N CA 1.613 54.838 53.050 0.292 0.000 0.862 259 N CB -0.110 38.481 38.487 0.174 0.000 0.986 259 N HN 0.174 nan 8.380 nan 0.000 0.429 260 M N -1.057 118.661 119.600 0.197 0.000 2.333 260 M HA 0.274 4.754 4.480 -0.000 0.000 0.257 260 M C 0.436 176.729 176.300 -0.010 0.000 1.078 260 M CA 0.239 55.600 55.300 0.101 0.000 1.005 260 M CB 0.525 33.083 32.600 -0.071 0.000 1.444 260 M HN 0.278 nan 8.290 nan 0.000 0.496 261 G N 1.744 110.482 108.800 -0.103 0.000 2.371 261 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.299 261 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.299 261 G C -0.004 174.755 174.900 -0.235 0.000 1.014 261 G CA -0.052 44.883 45.100 -0.276 0.000 1.097 261 G HN 0.388 nan 8.290 nan 0.000 0.512 262 L N -0.236 120.808 121.223 -0.299 0.000 2.965 262 L HA 0.416 4.756 4.340 -0.000 0.000 0.254 262 L C 1.942 178.781 176.870 -0.052 0.000 1.220 262 L CA -1.024 53.743 54.840 -0.122 0.000 1.023 262 L CB -0.882 41.118 42.059 -0.099 0.000 1.355 262 L HN 0.440 nan 8.230 nan 0.000 0.545 263 Y N 0.426 120.748 120.300 0.037 0.000 1.520 263 Y HA -0.387 4.163 4.550 -0.000 0.000 0.138 263 Y C 2.334 178.242 175.900 0.013 0.000 0.811 263 Y CA 2.029 60.147 58.100 0.030 0.000 0.680 263 Y CB -1.486 36.995 38.460 0.036 0.000 0.665 263 Y HN 0.248 nan 8.280 nan 0.000 0.684 264 G N -0.421 108.504 108.800 0.208 0.000 2.615 264 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.213 264 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.213 264 G C 1.234 176.156 174.900 0.037 0.000 1.135 264 G CA 0.847 46.001 45.100 0.091 0.000 0.772 264 G HN 0.406 nan 8.290 nan 0.000 0.542 265 E N 0.092 120.305 120.200 0.022 0.000 2.435 265 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 265 E C 0.634 177.205 176.600 -0.048 0.000 1.029 265 E CA -0.091 56.292 56.400 -0.027 0.000 0.865 265 E CB 0.116 29.786 29.700 -0.051 0.000 0.833 265 E HN 0.094 nan 8.360 nan 0.000 0.510 266 R N -0.544 119.944 120.500 -0.020 0.000 3.152 266 R HA -0.166 4.174 4.340 -0.000 0.000 0.252 266 R C -0.598 175.676 176.300 -0.044 0.000 0.930 266 R CA 0.737 56.822 56.100 -0.025 0.000 0.642 266 R CB -3.017 27.252 30.300 -0.053 0.000 1.205 266 R HN 0.149 nan 8.270 nan 0.000 0.452 267 A N -0.001 122.811 122.820 -0.013 0.000 2.303 267 A HA 0.876 5.196 4.320 -0.000 0.000 0.320 267 A C 0.652 178.389 177.584 0.254 0.000 1.192 267 A CA 0.328 52.361 52.037 -0.006 0.000 0.821 267 A CB 1.915 20.831 19.000 -0.141 0.000 1.188 267 A HN 0.764 nan 8.150 nan 0.000 0.492 268 G N -0.435 108.578 108.800 0.355 0.000 2.488 268 G HA2 0.833 4.793 3.960 -0.000 0.000 0.301 268 G HA3 0.833 4.793 3.960 -0.000 0.000 0.301 268 G C -1.050 174.139 174.900 0.481 0.000 1.339 268 G CA 0.255 45.637 45.100 0.469 0.000 0.803 268 G HN 2.020 nan 8.290 nan 0.000 0.482 269 A N -1.146 121.886 122.820 0.355 0.000 2.612 269 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 269 A C -2.083 175.685 177.584 0.306 0.000 1.075 269 A CA -0.559 51.673 52.037 0.324 0.000 0.680 269 A CB 1.598 20.744 19.000 0.243 0.000 1.279 269 A HN 1.941 nan 8.150 nan 0.000 0.411 270 F N 0.996 121.020 119.950 0.123 0.000 2.520 270 F HA 0.788 5.315 4.527 -0.000 0.000 0.322 270 F C -0.397 175.424 175.800 0.035 0.000 1.103 270 F CA 0.032 58.082 58.000 0.083 0.000 0.926 270 F CB 2.400 41.457 39.000 0.096 0.000 1.154 270 F HN 0.572 nan 8.300 nan 0.000 0.453 271 T N 5.365 119.400 114.554 -0.864 0.000 2.952 271 T HA 0.522 4.872 4.350 -0.000 0.000 0.305 271 T C -1.606 172.621 174.700 -0.789 0.000 1.064 271 T CA -0.709 61.024 62.100 -0.611 0.000 1.008 271 T CB 1.503 70.228 68.868 -0.238 0.000 1.078 271 T HN 0.609 nan 8.240 nan 0.000 0.459 272 V N 4.223 123.806 119.914 -0.553 0.000 2.540 272 V HA 0.610 4.730 4.120 -0.000 0.000 0.302 272 V C -1.184 174.815 176.094 -0.158 0.000 1.035 272 V CA -1.086 60.987 62.300 -0.379 0.000 0.873 272 V CB 1.034 32.626 31.823 -0.386 0.000 0.992 272 V HN 0.788 nan 8.190 nan 0.000 0.428 273 I N 6.400 126.921 120.570 -0.083 0.000 2.342 273 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 273 I C 0.342 176.457 176.117 -0.003 0.000 1.010 273 I CA 0.070 61.364 61.300 -0.010 0.000 1.308 273 I CB 0.717 38.715 38.000 -0.004 0.000 1.400 273 I HN 0.669 nan 8.210 nan 0.000 0.488 274 C N 5.631 124.932 119.300 0.001 0.000 2.630 274 C HA 0.466 4.926 4.460 -0.000 0.000 0.346 274 C C 2.054 177.048 174.990 0.007 0.000 1.245 274 C CA -0.837 58.183 59.018 0.003 0.000 1.804 274 C CB 2.397 30.123 27.740 -0.024 0.000 2.279 274 C HN 0.777 nan 8.230 nan 0.000 0.498 275 R N 0.310 120.816 120.500 0.010 0.000 2.081 275 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 275 R C -0.211 176.087 176.300 -0.003 0.000 1.131 275 R CA 1.718 57.821 56.100 0.006 0.000 0.960 275 R CB -0.091 30.215 30.300 0.011 0.000 0.856 275 R HN 0.817 nan 8.270 nan 0.000 0.436 276 D N -3.582 116.810 120.400 -0.013 0.000 2.714 276 D HA 0.351 4.990 4.640 -0.000 0.000 0.278 276 D C -0.027 176.245 176.300 -0.048 0.000 1.102 276 D CA -0.043 53.942 54.000 -0.025 0.000 1.108 276 D CB 1.450 42.236 40.800 -0.023 0.000 1.444 276 D HN -0.048 nan 8.370 nan 0.000 0.568 277 A N -0.129 122.655 122.820 -0.060 0.000 1.984 277 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 277 A C 1.753 179.285 177.584 -0.086 0.000 1.173 277 A CA 0.768 52.749 52.037 -0.094 0.000 0.673 277 A CB -0.412 18.533 19.000 -0.091 0.000 0.830 277 A HN 0.589 nan 8.150 nan 0.000 0.453 278 E N 1.020 121.185 120.200 -0.059 0.000 2.023 278 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 278 E C 1.858 178.430 176.600 -0.047 0.000 1.003 278 E CA 1.931 58.302 56.400 -0.047 0.000 0.809 278 E CB -0.492 29.189 29.700 -0.032 0.000 0.755 278 E HN 0.708 nan 8.360 nan 0.000 0.449 279 E N 0.085 120.262 120.200 -0.038 0.000 2.085 279 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 279 E C 2.045 178.617 176.600 -0.047 0.000 0.994 279 E CA 1.272 57.654 56.400 -0.029 0.000 0.801 279 E CB -0.238 29.455 29.700 -0.011 0.000 0.743 279 E HN 0.334 nan 8.360 nan 0.000 0.453 280 A N 1.423 124.198 122.820 -0.075 0.000 1.917 280 A HA -0.243 4.076 4.320 -0.000 0.000 0.219 280 A C 2.106 179.624 177.584 -0.111 0.000 1.182 280 A CA 1.793 53.761 52.037 -0.115 0.000 0.633 280 A CB -0.485 18.408 19.000 -0.178 0.000 0.819 280 A HN 0.173 nan 8.150 nan 0.000 0.448 281 K N -0.807 119.534 120.400 -0.099 0.000 2.103 281 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 281 K C 2.287 178.852 176.600 -0.059 0.000 1.048 281 K CA 1.446 57.684 56.287 -0.082 0.000 0.930 281 K CB -0.168 32.289 32.500 -0.072 0.000 0.716 281 K HN 0.453 nan 8.250 nan 0.000 0.444 282 R N 0.278 120.747 120.500 -0.051 0.000 2.115 282 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 282 R C 2.412 178.684 176.300 -0.047 0.000 1.100 282 R CA 1.296 57.371 56.100 -0.042 0.000 0.980 282 R CB -0.286 29.991 30.300 -0.037 0.000 0.875 282 R HN 0.183 nan 8.270 nan 0.000 0.445 283 V N -0.068 119.820 119.914 -0.043 0.000 2.407 283 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 283 V C 2.193 178.273 176.094 -0.025 0.000 1.041 283 V CA 1.904 64.194 62.300 -0.016 0.000 1.040 283 V CB -0.454 31.356 31.823 -0.020 0.000 0.671 283 V HN 0.348 nan 8.190 nan 0.000 0.455 284 E N 2.619 122.784 120.200 -0.059 0.000 2.097 284 E HA -0.288 4.061 4.350 -0.000 0.000 0.196 284 E C 2.165 178.762 176.600 -0.004 0.000 1.000 284 E CA 2.545 58.918 56.400 -0.045 0.000 0.804 284 E CB -0.660 28.997 29.700 -0.072 0.000 0.740 284 E HN 0.845 nan 8.360 nan 0.000 0.454 285 S N 0.880 116.576 115.700 -0.008 0.000 2.369 285 S HA -0.306 4.163 4.470 -0.000 0.000 0.225 285 S C 2.103 176.728 174.600 0.042 0.000 1.043 285 S CA 1.390 59.595 58.200 0.008 0.000 1.074 285 S CB -0.644 62.556 63.200 -0.000 0.000 0.962 285 S HN 0.274 nan 8.310 nan 0.000 0.433 286 Q N 0.860 120.690 119.800 0.050 0.000 2.030 286 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 286 Q C 2.316 178.454 176.000 0.230 0.000 0.986 286 Q CA 1.029 56.907 55.803 0.124 0.000 0.843 286 Q CB -0.989 27.714 28.738 -0.058 0.000 0.904 286 Q HN 0.432 nan 8.270 nan 0.000 0.420 287 L N 1.218 122.568 121.223 0.211 0.000 1.990 287 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 287 L C 2.154 179.101 176.870 0.129 0.000 1.072 287 L CA 1.899 56.861 54.840 0.202 0.000 0.755 287 L CB -0.818 41.291 42.059 0.084 0.000 0.889 287 L HN 0.199 nan 8.230 nan 0.000 0.432 288 K N -0.786 119.658 120.400 0.074 0.000 2.097 288 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 288 K C 1.975 178.588 176.600 0.023 0.000 1.049 288 K CA 1.193 57.499 56.287 0.031 0.000 0.933 288 K CB -0.201 32.306 32.500 0.013 0.000 0.717 288 K HN 0.302 nan 8.250 nan 0.000 0.442 289 I N 0.718 121.325 120.570 0.062 0.000 2.700 289 I HA -0.231 3.939 4.170 -0.000 0.000 0.261 289 I C 1.991 178.140 176.117 0.053 0.000 1.219 289 I CA 0.629 61.963 61.300 0.056 0.000 1.463 289 I CB -0.101 37.953 38.000 0.091 0.000 1.092 289 I HN 0.130 nan 8.210 nan 0.000 0.452 290 L N 0.433 121.707 121.223 0.086 0.000 2.202 290 L HA 0.034 4.374 4.340 -0.000 0.000 0.205 290 L C 2.200 179.052 176.870 -0.030 0.000 1.083 290 L CA 1.413 56.295 54.840 0.070 0.000 0.790 290 L CB -0.081 42.082 42.059 0.173 0.000 0.942 290 L HN 0.050 nan 8.230 nan 0.000 0.452 291 I N -0.933 119.587 120.570 -0.083 0.000 2.353 291 I HA -0.249 3.920 4.170 -0.000 0.000 0.248 291 I C 2.601 178.483 176.117 -0.392 0.000 1.119 291 I CA 0.875 62.002 61.300 -0.288 0.000 1.417 291 I CB -0.248 37.584 38.000 -0.280 0.000 1.078 291 I HN 0.232 nan 8.210 nan 0.000 0.421 292 R N 2.065 122.429 120.500 -0.226 0.000 2.094 292 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 292 R C -0.887 175.306 176.300 -0.178 0.000 1.137 292 R CA 1.874 57.851 56.100 -0.204 0.000 0.943 292 R CB -1.567 28.659 30.300 -0.124 0.000 0.850 292 R HN 0.194 nan 8.270 nan 0.000 0.433 293 P HA -0.013 nan 4.420 nan 0.000 0.242 293 P C 0.707 177.958 177.300 -0.081 0.000 1.197 293 P CA 1.102 64.153 63.100 -0.081 0.000 0.765 293 P CB 0.078 31.749 31.700 -0.048 0.000 0.936 294 M N -1.513 117.996 119.600 -0.152 0.000 2.738 294 M HA 0.068 4.548 4.480 -0.000 0.000 0.256 294 M C 0.581 176.866 176.300 -0.025 0.000 1.253 294 M CA 1.292 56.535 55.300 -0.095 0.000 1.223 294 M CB 0.503 33.025 32.600 -0.129 0.000 1.263 294 M HN -0.034 nan 8.290 nan 0.000 0.521 295 Y N -3.252 117.040 120.300 -0.013 0.000 2.926 295 Y HA 0.474 5.024 4.550 -0.001 0.000 0.258 295 Y C 0.744 176.622 175.900 -0.037 0.000 1.110 295 Y CA 0.086 58.175 58.100 -0.018 0.000 1.224 295 Y CB -0.550 37.906 38.460 -0.007 0.000 1.276 295 Y HN 0.264 nan 8.280 nan 0.000 0.595 296 S N 1.551 117.090 115.700 -0.268 0.000 1.832 296 S HA -0.383 4.086 4.470 -0.000 0.000 0.231 296 S C 0.141 174.617 174.600 -0.206 0.000 0.901 296 S CA 2.480 60.548 58.200 -0.221 0.000 1.687 296 S CB -1.796 61.296 63.200 -0.180 0.000 1.858 296 S HN 1.231 nan 8.310 nan 0.000 0.523 297 N N 0.828 119.524 118.700 -0.006 0.000 2.598 297 N HA 0.716 5.456 4.740 -0.000 0.000 0.263 297 N C -3.370 172.346 175.510 0.342 0.000 1.254 297 N CA -1.178 51.940 53.050 0.113 0.000 0.863 297 N CB 1.616 40.114 38.487 0.017 0.000 1.586 297 N HN 0.303 nan 8.380 nan 0.000 0.491 298 P HA 0.364 nan 4.420 nan 0.000 0.277 298 P C -2.634 174.695 177.300 0.049 0.000 1.240 298 P CA -1.068 62.129 63.100 0.163 0.000 0.798 298 P CB -0.289 31.478 31.700 0.113 0.000 0.979 299 P HA 0.042 nan 4.420 nan 0.000 0.266 299 P C 0.697 177.950 177.300 -0.078 0.000 1.193 299 P CA 0.357 63.426 63.100 -0.050 0.000 0.770 299 P CB 0.168 31.815 31.700 -0.088 0.000 0.836 300 M N 0.185 119.742 119.600 -0.071 0.000 2.449 300 M HA 0.087 4.566 4.480 -0.000 0.000 0.262 300 M C 1.561 177.780 176.300 -0.136 0.000 1.152 300 M CA 0.359 55.596 55.300 -0.104 0.000 1.104 300 M CB -0.376 32.189 32.600 -0.058 0.000 1.416 300 M HN 0.155 nan 8.290 nan 0.000 0.519 301 N N 1.905 120.538 118.700 -0.113 0.000 2.007 301 N HA -0.162 4.578 4.740 -0.000 0.000 0.197 301 N C 1.869 177.282 175.510 -0.161 0.000 1.050 301 N CA 2.461 55.443 53.050 -0.115 0.000 0.856 301 N CB -0.258 38.178 38.487 -0.084 0.000 1.050 301 N HN 0.508 nan 8.380 nan 0.000 0.423 302 G N 0.388 109.077 108.800 -0.185 0.000 2.505 302 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 302 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 302 G C 1.569 176.246 174.900 -0.370 0.000 1.145 302 G CA 1.307 46.267 45.100 -0.234 0.000 0.761 302 G HN 0.542 nan 8.290 nan 0.000 0.571 303 A N 0.643 123.153 122.820 -0.517 0.000 1.930 303 A HA 0.023 4.342 4.320 -0.000 0.000 0.217 303 A C 2.475 179.854 177.584 -0.342 0.000 1.175 303 A CA 1.445 53.002 52.037 -0.800 0.000 0.627 303 A CB -0.308 18.069 19.000 -1.038 0.000 0.815 303 A HN 0.337 nan 8.150 nan 0.000 0.443 304 R N -0.427 119.935 120.500 -0.229 0.000 2.081 304 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 304 R C 1.987 178.212 176.300 -0.126 0.000 1.131 304 R CA 1.589 57.611 56.100 -0.130 0.000 0.960 304 R CB -0.630 29.609 30.300 -0.103 0.000 0.856 304 R HN 0.581 nan 8.270 nan 0.000 0.436 305 I N 0.775 121.250 120.570 -0.158 0.000 2.202 305 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 305 I C 2.664 178.670 176.117 -0.186 0.000 1.091 305 I CA 1.233 62.440 61.300 -0.154 0.000 1.368 305 I CB -0.414 37.488 38.000 -0.163 0.000 1.058 305 I HN 0.133 nan 8.210 nan 0.000 0.410 306 A N -0.430 122.252 122.820 -0.230 0.000 1.933 306 A HA -0.219 4.100 4.320 -0.000 0.000 0.218 306 A C 2.461 179.935 177.584 -0.184 0.000 1.175 306 A CA 2.121 53.985 52.037 -0.288 0.000 0.628 306 A CB -0.692 18.090 19.000 -0.364 0.000 0.814 306 A HN 0.396 nan 8.150 nan 0.000 0.444 307 S N -1.018 114.660 115.700 -0.036 0.000 2.461 307 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 307 S C 1.811 176.379 174.600 -0.053 0.000 1.005 307 S CA 0.673 58.875 58.200 0.003 0.000 0.942 307 S CB -0.385 62.876 63.200 0.102 0.000 0.776 307 S HN 0.485 nan 8.310 nan 0.000 0.514 308 L N 0.823 121.999 121.223 -0.077 0.000 2.156 308 L HA 0.040 4.379 4.340 -0.000 0.000 0.208 308 L C 2.008 178.833 176.870 -0.077 0.000 1.095 308 L CA 1.196 55.996 54.840 -0.067 0.000 0.770 308 L CB -0.312 41.705 42.059 -0.071 0.000 0.914 308 L HN 0.440 nan 8.230 nan 0.000 0.439 309 I N -0.760 119.734 120.570 -0.127 0.000 2.400 309 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 309 I C 2.235 178.290 176.117 -0.104 0.000 1.109 309 I CA 0.802 62.022 61.300 -0.133 0.000 1.425 309 I CB -0.093 37.749 38.000 -0.263 0.000 1.094 309 I HN 0.200 nan 8.210 nan 0.000 0.425 310 L N 0.783 121.913 121.223 -0.155 0.000 2.465 310 L HA -0.081 4.259 4.340 -0.000 0.000 0.224 310 L C 1.273 178.120 176.870 -0.038 0.000 1.145 310 L CA 0.887 55.669 54.840 -0.097 0.000 0.834 310 L CB -0.408 41.563 42.059 -0.147 0.000 0.944 310 L HN 0.359 nan 8.230 nan 0.000 0.451 311 N N -1.315 117.362 118.700 -0.039 0.000 2.171 311 N HA 0.076 4.816 4.740 -0.000 0.000 0.212 311 N C -0.176 175.332 175.510 -0.004 0.000 1.184 311 N CA 0.234 53.275 53.050 -0.014 0.000 0.888 311 N CB 1.154 39.634 38.487 -0.011 0.000 1.038 311 N HN -0.003 nan 8.380 nan 0.000 0.517 312 T N 1.745 116.296 114.554 -0.005 0.000 2.833 312 T HA 0.254 4.604 4.350 -0.000 0.000 0.297 312 T C -1.882 172.828 174.700 0.016 0.000 1.015 312 T CA -1.387 60.714 62.100 0.002 0.000 0.963 312 T CB 2.755 71.620 68.868 -0.006 0.000 0.955 312 T HN -0.126 nan 8.240 nan 0.000 0.449 313 P HA -0.174 nan 4.420 nan 0.000 0.218 313 P C 1.326 178.645 177.300 0.031 0.000 1.154 313 P CA 1.209 64.323 63.100 0.024 0.000 0.872 313 P CB 0.403 32.112 31.700 0.016 0.000 0.790 314 E N -0.771 119.444 120.200 0.025 0.000 2.047 314 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 314 E C 2.101 178.727 176.600 0.043 0.000 0.987 314 E CA 0.900 57.317 56.400 0.028 0.000 0.799 314 E CB -1.148 28.563 29.700 0.019 0.000 0.752 314 E HN 0.204 nan 8.360 nan 0.000 0.449 315 L N 0.133 121.381 121.223 0.042 0.000 2.017 315 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 315 L C 2.679 179.618 176.870 0.115 0.000 1.073 315 L CA 1.328 56.201 54.840 0.054 0.000 0.745 315 L CB -0.404 41.664 42.059 0.014 0.000 0.894 315 L HN 0.120 nan 8.230 nan 0.000 0.432 316 R N 0.701 121.267 120.500 0.110 0.000 2.096 316 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 316 R C 2.268 178.687 176.300 0.198 0.000 1.127 316 R CA 1.391 57.610 56.100 0.199 0.000 0.968 316 R CB 0.026 30.417 30.300 0.152 0.000 0.861 316 R HN 0.292 nan 8.270 nan 0.000 0.440 317 K N 0.354 120.814 120.400 0.100 0.000 2.002 317 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 317 K C 2.060 178.687 176.600 0.045 0.000 1.048 317 K CA 1.797 58.113 56.287 0.049 0.000 0.930 317 K CB -0.152 32.364 32.500 0.028 0.000 0.714 317 K HN 0.257 nan 8.250 nan 0.000 0.438 318 E N -0.189 120.055 120.200 0.074 0.000 2.204 318 E HA -0.220 4.129 4.350 -0.000 0.000 0.195 318 E C 1.759 178.425 176.600 0.109 0.000 0.990 318 E CA 0.930 57.374 56.400 0.073 0.000 0.821 318 E CB -0.070 29.674 29.700 0.073 0.000 0.750 318 E HN 0.390 nan 8.360 nan 0.000 0.477 319 W N 0.720 122.005 121.300 -0.024 0.000 2.358 319 W HA -0.177 4.483 4.660 -0.001 0.000 0.303 319 W C 1.526 178.014 176.519 -0.051 0.000 1.208 319 W CA 0.801 58.126 57.345 -0.034 0.000 1.274 319 W CB -0.377 29.063 29.460 -0.032 0.000 1.138 319 W HN 0.117 nan 8.180 nan 0.000 0.515 320 L N 0.549 121.606 121.223 -0.277 0.000 2.141 320 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 320 L C 2.646 179.337 176.870 -0.299 0.000 1.094 320 L CA 1.865 56.432 54.840 -0.456 0.000 0.763 320 L CB -1.951 39.936 42.059 -0.287 0.000 0.908 320 L HN 0.154 nan 8.230 nan 0.000 0.437 321 V N -1.654 118.164 119.914 -0.159 0.000 2.591 321 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 321 V C 2.183 178.211 176.094 -0.110 0.000 1.053 321 V CA 1.258 63.489 62.300 -0.114 0.000 1.068 321 V CB -0.115 31.672 31.823 -0.060 0.000 0.689 321 V HN 0.496 nan 8.190 nan 0.000 0.462 322 E N 0.339 120.488 120.200 -0.085 0.000 2.072 322 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 322 E C 2.347 178.869 176.600 -0.129 0.000 0.985 322 E CA 1.703 58.090 56.400 -0.022 0.000 0.801 322 E CB -0.193 29.580 29.700 0.121 0.000 0.750 322 E HN 0.684 nan 8.360 nan 0.000 0.452 323 V N 0.836 120.553 119.914 -0.328 0.000 2.427 323 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 323 V C 2.216 178.081 176.094 -0.382 0.000 1.051 323 V CA 2.116 64.136 62.300 -0.467 0.000 1.048 323 V CB -0.327 31.061 31.823 -0.726 0.000 0.666 323 V HN 0.125 nan 8.190 nan 0.000 0.456 324 K N 0.758 120.978 120.400 -0.300 0.000 2.057 324 K HA -0.043 4.276 4.320 -0.000 0.000 0.206 324 K C 2.186 178.707 176.600 -0.132 0.000 1.050 324 K CA 1.742 57.907 56.287 -0.204 0.000 0.935 324 K CB -0.931 31.468 32.500 -0.169 0.000 0.715 324 K HN 0.564 nan 8.250 nan 0.000 0.439 325 G N 1.347 110.077 108.800 -0.116 0.000 2.450 325 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 325 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 325 G C 1.481 176.351 174.900 -0.049 0.000 1.130 325 G CA 0.786 45.844 45.100 -0.070 0.000 0.760 325 G HN 0.232 nan 8.290 nan 0.000 0.557 326 M N 0.569 120.106 119.600 -0.104 0.000 2.086 326 M HA -0.024 4.456 4.480 -0.000 0.000 0.261 326 M C 3.087 179.469 176.300 0.137 0.000 1.067 326 M CA 1.475 56.713 55.300 -0.103 0.000 1.116 326 M CB -0.278 32.160 32.600 -0.271 0.000 1.348 326 M HN 0.342 nan 8.290 nan 0.000 0.407 327 A N 0.338 123.192 122.820 0.056 0.000 1.898 327 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 327 A C 1.658 179.291 177.584 0.083 0.000 1.181 327 A CA 1.875 53.978 52.037 0.110 0.000 0.620 327 A CB -0.650 18.342 19.000 -0.014 0.000 0.819 327 A HN 0.396 nan 8.150 nan 0.000 0.442 328 D N -0.652 119.769 120.400 0.036 0.000 2.117 328 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 328 D C 2.055 178.387 176.300 0.053 0.000 0.982 328 D CA 1.035 55.052 54.000 0.029 0.000 0.828 328 D CB -0.406 40.395 40.800 0.002 0.000 0.967 328 D HN 0.421 nan 8.370 nan 0.000 0.464 329 R N 0.441 120.990 120.500 0.083 0.000 2.115 329 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 329 R C 2.479 178.827 176.300 0.080 0.000 1.133 329 R CA 1.300 57.457 56.100 0.095 0.000 0.935 329 R CB -0.518 29.874 30.300 0.153 0.000 0.853 329 R HN 0.186 nan 8.270 nan 0.000 0.433 330 I N 0.341 120.990 120.570 0.132 0.000 2.248 330 I HA -0.317 3.852 4.170 -0.000 0.000 0.248 330 I C 2.297 178.439 176.117 0.041 0.000 1.107 330 I CA 1.251 62.597 61.300 0.078 0.000 1.373 330 I CB -0.236 37.830 38.000 0.110 0.000 1.055 330 I HN 0.247 nan 8.210 nan 0.000 0.418 331 I N 0.308 120.908 120.570 0.049 0.000 2.286 331 I HA -0.323 3.846 4.170 -0.000 0.000 0.248 331 I C 2.807 178.932 176.117 0.013 0.000 1.115 331 I CA 1.715 63.032 61.300 0.029 0.000 1.392 331 I CB -0.267 37.750 38.000 0.029 0.000 1.065 331 I HN 0.309 nan 8.210 nan 0.000 0.418 332 S N 0.700 116.407 115.700 0.012 0.000 2.356 332 S HA -0.247 4.223 4.470 -0.000 0.000 0.223 332 S C 2.176 176.768 174.600 -0.013 0.000 1.032 332 S CA 1.291 59.490 58.200 -0.001 0.000 1.005 332 S CB -0.234 62.965 63.200 -0.002 0.000 0.867 332 S HN 0.251 nan 8.310 nan 0.000 0.449 333 M N 1.338 120.927 119.600 -0.018 0.000 2.080 333 M HA -0.034 4.445 4.480 -0.000 0.000 0.260 333 M C 2.432 178.707 176.300 -0.041 0.000 1.068 333 M CA 1.477 56.755 55.300 -0.036 0.000 1.109 333 M CB -1.514 31.055 32.600 -0.052 0.000 1.342 333 M HN 0.424 nan 8.290 nan 0.000 0.405 334 R N -0.345 120.137 120.500 -0.029 0.000 2.113 334 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 334 R C 2.326 178.605 176.300 -0.036 0.000 1.129 334 R CA 2.360 58.441 56.100 -0.032 0.000 0.915 334 R CB -0.925 29.371 30.300 -0.007 0.000 0.837 334 R HN 0.349 nan 8.270 nan 0.000 0.430 335 T N 0.886 115.428 114.554 -0.019 0.000 2.570 335 T HA -0.281 4.069 4.350 -0.000 0.000 0.266 335 T C 1.863 176.546 174.700 -0.028 0.000 1.071 335 T CA 1.746 63.837 62.100 -0.015 0.000 1.172 335 T CB -0.319 68.546 68.868 -0.006 0.000 0.864 335 T HN 0.361 nan 8.240 nan 0.000 0.421 336 Q N -0.185 119.597 119.800 -0.031 0.000 2.133 336 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 336 Q C 2.354 178.317 176.000 -0.062 0.000 0.991 336 Q CA 1.502 57.281 55.803 -0.039 0.000 0.867 336 Q CB -0.393 28.324 28.738 -0.035 0.000 0.911 336 Q HN 0.330 nan 8.270 nan 0.000 0.417 337 L N 0.272 121.447 121.223 -0.080 0.000 2.013 337 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 337 L C 2.314 179.086 176.870 -0.164 0.000 1.073 337 L CA 2.048 56.810 54.840 -0.130 0.000 0.753 337 L CB -0.892 41.077 42.059 -0.149 0.000 0.890 337 L HN 0.264 nan 8.230 nan 0.000 0.432 338 V N -1.793 118.053 119.914 -0.114 0.000 2.453 338 V HA -0.131 3.988 4.120 -0.000 0.000 0.247 338 V C 2.383 178.450 176.094 -0.046 0.000 1.048 338 V CA 1.906 64.157 62.300 -0.082 0.000 1.049 338 V CB -1.005 30.823 31.823 0.008 0.000 0.672 338 V HN 0.701 nan 8.190 nan 0.000 0.457 339 S N 0.261 115.938 115.700 -0.037 0.000 2.461 339 S HA -0.078 4.391 4.470 -0.000 0.000 0.228 339 S C 1.639 176.216 174.600 -0.039 0.000 1.005 339 S CA 1.420 59.607 58.200 -0.022 0.000 0.942 339 S CB -0.990 62.202 63.200 -0.013 0.000 0.776 339 S HN 0.706 nan 8.310 nan 0.000 0.514 340 N N 1.147 119.809 118.700 -0.063 0.000 2.270 340 N HA 0.130 4.870 4.740 -0.000 0.000 0.181 340 N C 1.429 176.887 175.510 -0.087 0.000 1.016 340 N CA 0.624 53.635 53.050 -0.066 0.000 0.870 340 N CB -0.274 38.172 38.487 -0.069 0.000 0.979 340 N HN 0.142 nan 8.380 nan 0.000 0.431 341 L N 1.519 122.659 121.223 -0.137 0.000 2.141 341 L HA -0.054 4.285 4.340 -0.000 0.000 0.209 341 L C 1.790 178.604 176.870 -0.093 0.000 1.094 341 L CA 1.606 56.337 54.840 -0.181 0.000 0.763 341 L CB -0.478 41.360 42.059 -0.368 0.000 0.908 341 L HN 0.081 nan 8.230 nan 0.000 0.437 342 K N -0.540 119.840 120.400 -0.033 0.000 1.984 342 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 342 K C 2.081 178.656 176.600 -0.041 0.000 1.046 342 K CA 1.470 57.752 56.287 -0.008 0.000 0.934 342 K CB -0.221 32.287 32.500 0.013 0.000 0.717 342 K HN 0.196 nan 8.250 nan 0.000 0.438 343 K N 1.257 121.635 120.400 -0.036 0.000 2.152 343 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 343 K C 1.351 177.931 176.600 -0.032 0.000 1.048 343 K CA 1.508 57.779 56.287 -0.027 0.000 0.933 343 K CB 0.074 32.562 32.500 -0.019 0.000 0.721 343 K HN 0.091 nan 8.250 nan 0.000 0.447 344 E N -0.238 119.924 120.200 -0.063 0.000 2.347 344 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 344 E C 0.914 177.425 176.600 -0.148 0.000 1.008 344 E CA 1.002 57.380 56.400 -0.036 0.000 0.852 344 E CB 0.164 29.873 29.700 0.015 0.000 0.783 344 E HN 0.670 nan 8.360 nan 0.000 0.505 345 G N 1.776 110.437 108.800 -0.231 0.000 2.141 345 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.195 345 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.195 345 G C 0.213 174.929 174.900 -0.308 0.000 1.012 345 G CA 0.377 45.360 45.100 -0.195 0.000 0.696 345 G HN 0.179 nan 8.290 nan 0.000 0.508 346 S N 0.435 115.913 115.700 -0.369 0.000 2.457 346 S HA 0.424 4.894 4.470 -0.000 0.000 0.294 346 S C 1.867 176.490 174.600 0.039 0.000 1.201 346 S CA 0.997 59.164 58.200 -0.055 0.000 1.112 346 S CB 0.718 64.174 63.200 0.427 0.000 1.018 346 S HN 1.127 nan 8.310 nan 0.000 0.511 347 S N 4.518 120.158 115.700 -0.100 0.000 2.400 347 S HA -0.184 4.286 4.470 -0.000 0.000 0.234 347 S C 0.619 175.028 174.600 -0.317 0.000 1.049 347 S CA 1.524 59.564 58.200 -0.266 0.000 1.039 347 S CB -0.627 62.319 63.200 -0.423 0.000 0.856 347 S HN 0.910 nan 8.310 nan 0.000 0.465 348 H N 0.754 119.745 119.070 -0.132 0.000 2.639 348 H HA 0.431 4.987 4.556 -0.000 0.000 0.373 348 H C 0.344 175.446 175.328 -0.376 0.000 1.372 348 H CA -0.088 55.742 56.048 -0.364 0.000 1.448 348 H CB 0.073 29.414 29.762 -0.701 0.000 1.544 348 H HN 0.254 nan 8.280 nan 0.000 0.615 349 N N 0.286 118.845 118.700 -0.235 0.000 2.434 349 N HA 0.066 4.805 4.740 -0.000 0.000 0.272 349 N C -1.323 174.137 175.510 -0.083 0.000 1.040 349 N CA -0.613 52.385 53.050 -0.086 0.000 0.956 349 N CB 0.383 38.857 38.487 -0.021 0.000 1.108 349 N HN 0.657 nan 8.380 nan 0.000 0.481 350 W N 2.393 123.787 121.300 0.157 0.000 1.894 350 W HA 0.233 4.893 4.660 -0.000 0.000 0.342 350 W C 1.357 177.881 176.519 0.008 0.000 0.861 350 W CA -0.520 56.879 57.345 0.090 0.000 2.584 350 W CB 0.581 30.043 29.460 0.003 0.000 1.373 350 W HN 0.639 nan 8.180 nan 0.000 0.599 351 Q N 0.575 120.575 119.800 0.333 0.000 2.084 351 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 351 Q C 2.522 178.650 176.000 0.214 0.000 0.978 351 Q CA 2.361 58.297 55.803 0.222 0.000 0.844 351 Q CB -0.152 28.689 28.738 0.172 0.000 0.898 351 Q HN 0.463 nan 8.270 nan 0.000 0.426 352 H N -0.346 118.814 119.070 0.151 0.000 2.457 352 H HA -0.139 4.417 4.556 -0.000 0.000 0.297 352 H C 1.898 177.326 175.328 0.166 0.000 1.092 352 H CA 1.509 57.653 56.048 0.160 0.000 1.309 352 H CB -0.781 29.091 29.762 0.183 0.000 1.382 352 H HN 0.395 nan 8.280 nan 0.000 0.535 353 I N 1.821 122.243 120.570 -0.247 0.000 2.208 353 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 353 I C 2.117 178.228 176.117 -0.009 0.000 1.097 353 I CA 2.103 63.319 61.300 -0.141 0.000 1.363 353 I CB -0.339 37.557 38.000 -0.174 0.000 1.051 353 I HN 0.408 nan 8.210 nan 0.000 0.413 354 T N -3.320 111.247 114.554 0.023 0.000 3.081 354 T HA 0.056 4.406 4.350 -0.000 0.000 0.250 354 T C 1.095 175.834 174.700 0.066 0.000 1.100 354 T CA 0.197 62.322 62.100 0.040 0.000 1.038 354 T CB -0.085 68.805 68.868 0.036 0.000 0.962 354 T HN 0.194 nan 8.240 nan 0.000 0.516 355 D N 1.313 121.772 120.400 0.098 0.000 2.216 355 D HA 0.073 4.713 4.640 -0.000 0.000 0.208 355 D C 0.902 177.269 176.300 0.113 0.000 0.960 355 D CA 0.454 54.518 54.000 0.107 0.000 0.861 355 D CB -0.216 40.661 40.800 0.127 0.000 0.985 355 D HN 0.449 nan 8.370 nan 0.000 0.493 356 Q N 0.382 120.263 119.800 0.136 0.000 2.364 356 Q HA 0.294 4.634 4.340 -0.000 0.000 0.267 356 Q C 0.024 176.087 176.000 0.106 0.000 0.999 356 Q CA -0.151 55.735 55.803 0.139 0.000 0.886 356 Q CB 0.998 29.840 28.738 0.173 0.000 1.243 356 Q HN 0.196 nan 8.270 nan 0.000 0.415 357 I N -0.850 119.782 120.570 0.104 0.000 3.205 357 I HA 0.880 5.049 4.170 -0.000 0.000 0.310 357 I C 0.660 176.814 176.117 0.063 0.000 1.089 357 I CA -0.305 61.048 61.300 0.088 0.000 1.023 357 I CB 0.699 38.757 38.000 0.097 0.000 1.269 357 I HN 0.709 nan 8.210 nan 0.000 0.512 358 G N 0.946 109.774 108.800 0.047 0.000 2.681 358 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 358 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 358 G C 0.157 174.952 174.900 -0.176 0.000 1.353 358 G CA 0.006 45.065 45.100 -0.069 0.000 0.872 358 G HN 0.798 nan 8.290 nan 0.000 0.557 359 M N -0.440 118.875 119.600 -0.476 0.000 2.394 359 M HA 0.235 4.714 4.480 -0.000 0.000 0.264 359 M C 0.633 176.586 176.300 -0.579 0.000 1.073 359 M CA 1.262 56.175 55.300 -0.645 0.000 1.111 359 M CB -0.137 31.841 32.600 -1.037 0.000 1.401 359 M HN 0.282 nan 8.290 nan 0.000 0.448 360 F N -1.157 118.731 119.950 -0.103 0.000 2.613 360 F HA 0.483 5.010 4.527 -0.000 0.000 0.342 360 F C -0.129 175.680 175.800 0.014 0.000 1.066 360 F CA -1.438 56.542 58.000 -0.033 0.000 1.002 360 F CB 0.997 39.984 39.000 -0.022 0.000 1.319 360 F HN -0.217 nan 8.300 nan 0.000 0.495 361 C N 1.738 121.233 119.300 0.324 0.000 2.397 361 C HA 0.595 5.055 4.460 -0.000 0.000 0.325 361 C C -1.124 174.059 174.990 0.322 0.000 1.201 361 C CA -0.793 58.372 59.018 0.245 0.000 1.377 361 C CB -0.505 27.309 27.740 0.124 0.000 2.038 361 C HN 0.628 nan 8.230 nan 0.000 0.457 362 F N 5.912 125.939 119.950 0.129 0.000 2.351 362 F HA 0.300 4.826 4.527 -0.000 0.000 0.362 362 F C 1.752 177.697 175.800 0.241 0.000 1.131 362 F CA -0.202 57.857 58.000 0.098 0.000 1.187 362 F CB 1.016 40.001 39.000 -0.025 0.000 1.434 362 F HN 0.789 nan 8.300 nan 0.000 0.553 363 T N 0.715 115.295 114.554 0.044 0.000 3.007 363 T HA 0.083 4.432 4.350 -0.000 0.000 0.270 363 T C 1.786 176.556 174.700 0.117 0.000 1.107 363 T CA 1.040 63.258 62.100 0.197 0.000 1.118 363 T CB -0.537 68.434 68.868 0.171 0.000 0.889 363 T HN 1.125 nan 8.240 nan 0.000 0.506 364 G N 0.892 109.545 108.800 -0.244 0.000 2.184 364 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 364 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 364 G C 0.039 174.873 174.900 -0.109 0.000 0.975 364 G CA 0.345 45.328 45.100 -0.196 0.000 0.642 364 G HN 0.668 nan 8.290 nan 0.000 0.536 365 L N -0.037 121.153 121.223 -0.054 0.000 2.473 365 L HA 0.383 4.723 4.340 -0.000 0.000 0.268 365 L C 1.114 177.955 176.870 -0.048 0.000 1.215 365 L CA 0.017 54.844 54.840 -0.020 0.000 0.823 365 L CB 0.461 42.531 42.059 0.018 0.000 1.099 365 L HN 0.089 nan 8.230 nan 0.000 0.483 366 K N 2.131 122.513 120.400 -0.030 0.000 2.095 366 K HA 0.254 4.574 4.320 -0.000 0.000 0.252 366 K C -1.671 174.923 176.600 -0.010 0.000 0.977 366 K CA -1.594 54.678 56.287 -0.024 0.000 0.900 366 K CB 1.096 33.584 32.500 -0.020 0.000 1.060 366 K HN 0.187 nan 8.250 nan 0.000 0.449 367 P HA -0.264 nan 4.420 nan 0.000 0.216 367 P C 0.392 177.694 177.300 0.004 0.000 1.167 367 P CA 1.648 64.750 63.100 0.004 0.000 0.914 367 P CB 0.226 31.931 31.700 0.008 0.000 0.793 368 E N -0.393 119.808 120.200 0.003 0.000 2.048 368 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 368 E C 2.124 178.728 176.600 0.006 0.000 1.021 368 E CA 1.474 57.877 56.400 0.003 0.000 0.825 368 E CB -1.224 28.478 29.700 0.002 0.000 0.756 368 E HN 0.352 nan 8.360 nan 0.000 0.454 369 Q N 0.473 120.276 119.800 0.006 0.000 2.096 369 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 369 Q C 2.548 178.554 176.000 0.009 0.000 0.993 369 Q CA 1.911 57.721 55.803 0.010 0.000 0.862 369 Q CB -1.443 27.302 28.738 0.012 0.000 0.915 369 Q HN 0.474 nan 8.270 nan 0.000 0.416 370 V N -0.469 119.447 119.914 0.004 0.000 2.490 370 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 370 V C 2.108 178.198 176.094 -0.006 0.000 1.061 370 V CA 2.303 64.604 62.300 0.001 0.000 1.064 370 V CB -0.482 31.346 31.823 0.008 0.000 0.670 370 V HN 0.320 nan 8.190 nan 0.000 0.461 371 E N 0.074 120.272 120.200 -0.002 0.000 2.077 371 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 371 E C 2.482 179.074 176.600 -0.012 0.000 0.989 371 E CA 1.368 57.762 56.400 -0.010 0.000 0.800 371 E CB -0.150 29.549 29.700 -0.001 0.000 0.746 371 E HN 0.605 nan 8.360 nan 0.000 0.452 372 R N -0.119 120.387 120.500 0.010 0.000 2.092 372 R HA -0.094 4.245 4.340 -0.000 0.000 0.231 372 R C 2.384 178.741 176.300 0.096 0.000 1.119 372 R CA 0.848 56.971 56.100 0.037 0.000 0.970 372 R CB -0.070 30.263 30.300 0.055 0.000 0.864 372 R HN 0.206 nan 8.270 nan 0.000 0.440 373 L N -0.563 120.707 121.223 0.078 0.000 2.027 373 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 373 L C 2.348 179.250 176.870 0.053 0.000 1.074 373 L CA 1.618 56.532 54.840 0.123 0.000 0.745 373 L CB -0.578 41.487 42.059 0.010 0.000 0.898 373 L HN 0.222 nan 8.230 nan 0.000 0.433 374 T N -0.797 113.689 114.554 -0.113 0.000 2.674 374 T HA -0.247 4.103 4.350 -0.000 0.000 0.265 374 T C 1.889 176.454 174.700 -0.225 0.000 1.039 374 T CA 1.398 63.280 62.100 -0.363 0.000 1.150 374 T CB -0.172 68.445 68.868 -0.419 0.000 0.864 374 T HN 0.202 nan 8.240 nan 0.000 0.427 375 K N 0.933 121.266 120.400 -0.112 0.000 1.991 375 K HA -0.161 4.158 4.320 -0.000 0.000 0.212 375 K C 2.453 179.003 176.600 -0.084 0.000 1.049 375 K CA 1.748 57.992 56.287 -0.071 0.000 0.932 375 K CB -0.068 32.401 32.500 -0.051 0.000 0.717 375 K HN 0.465 nan 8.250 nan 0.000 0.441 376 E N -0.888 119.235 120.200 -0.129 0.000 2.046 376 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 376 E C 1.769 178.108 176.600 -0.434 0.000 0.982 376 E CA 1.195 57.380 56.400 -0.358 0.000 0.800 376 E CB 0.007 29.336 29.700 -0.619 0.000 0.756 376 E HN 0.305 nan 8.360 nan 0.000 0.449 377 F N -0.017 119.935 119.950 0.003 0.000 2.721 377 F HA 0.219 4.746 4.527 -0.000 0.000 0.301 377 F C 0.616 176.543 175.800 0.213 0.000 1.096 377 F CA -0.062 58.007 58.000 0.114 0.000 1.308 377 F CB 0.595 39.556 39.000 -0.066 0.000 1.086 377 F HN -0.259 nan 8.300 nan 0.000 0.587 378 S N 0.827 116.644 115.700 0.196 0.000 3.672 378 S HA -0.212 4.258 4.470 -0.000 0.000 0.319 378 S C 0.054 174.795 174.600 0.234 0.000 1.151 378 S CA 0.079 58.368 58.200 0.150 0.000 0.911 378 S CB -2.274 61.078 63.200 0.253 0.000 0.939 378 S HN 0.332 nan 8.310 nan 0.000 0.524 379 I N 1.907 122.560 120.570 0.138 0.000 2.304 379 I HA 0.332 4.501 4.170 -0.000 0.000 0.291 379 I C -0.238 175.913 176.117 0.056 0.000 1.018 379 I CA -0.432 60.996 61.300 0.213 0.000 1.260 379 I CB 0.690 38.800 38.000 0.184 0.000 1.390 379 I HN 0.164 nan 8.210 nan 0.000 0.475 380 Y N 7.645 128.068 120.300 0.206 0.000 2.341 380 Y HA 0.567 5.117 4.550 -0.000 0.000 0.340 380 Y C 0.207 176.165 175.900 0.096 0.000 0.997 380 Y CA -0.552 57.647 58.100 0.165 0.000 1.149 380 Y CB 1.083 39.694 38.460 0.252 0.000 1.171 380 Y HN 0.451 nan 8.280 nan 0.000 0.494 381 M N -0.047 119.661 119.600 0.179 0.000 2.683 381 M HA 0.572 5.051 4.480 -0.000 0.000 0.274 381 M C -0.696 175.675 176.300 0.118 0.000 1.272 381 M CA -1.223 54.158 55.300 0.135 0.000 0.833 381 M CB 1.629 34.288 32.600 0.098 0.000 1.708 381 M HN 0.381 nan 8.290 nan 0.000 0.463 382 T N -1.075 113.543 114.554 0.107 0.000 2.870 382 T HA 0.241 4.590 4.350 -0.000 0.000 0.300 382 T C 0.853 175.597 174.700 0.073 0.000 0.989 382 T CA -0.760 61.394 62.100 0.091 0.000 1.139 382 T CB 0.659 69.577 68.868 0.084 0.000 0.920 382 T HN 0.625 nan 8.240 nan 0.000 0.537 383 K N 1.680 122.118 120.400 0.064 0.000 2.444 383 K HA -0.134 4.185 4.320 -0.000 0.000 0.200 383 K C 1.414 178.040 176.600 0.043 0.000 1.045 383 K CA 1.001 57.316 56.287 0.047 0.000 0.934 383 K CB -0.453 32.074 32.500 0.045 0.000 0.756 383 K HN 0.863 nan 8.250 nan 0.000 0.477 384 D N -1.508 118.934 120.400 0.069 0.000 2.325 384 D HA 0.085 4.725 4.640 -0.000 0.000 0.225 384 D C 0.769 177.056 176.300 -0.022 0.000 1.096 384 D CA 0.520 54.567 54.000 0.078 0.000 0.844 384 D CB -0.343 40.578 40.800 0.202 0.000 0.925 384 D HN 0.106 nan 8.370 nan 0.000 0.513 385 G N 1.475 110.269 108.800 -0.009 0.000 2.225 385 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.264 385 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.264 385 G C 0.018 174.906 174.900 -0.020 0.000 1.060 385 G CA -0.035 45.037 45.100 -0.047 0.000 0.833 385 G HN 0.555 nan 8.290 nan 0.000 0.498 386 R N 0.593 121.152 120.500 0.099 0.000 2.198 386 R HA 0.501 4.841 4.340 -0.000 0.000 0.339 386 R C 0.760 177.164 176.300 0.173 0.000 1.020 386 R CA -0.855 55.361 56.100 0.193 0.000 0.864 386 R CB 0.282 30.708 30.300 0.209 0.000 1.105 386 R HN 0.481 nan 8.270 nan 0.000 0.463 387 I N 1.657 122.341 120.570 0.191 0.000 2.499 387 I HA 0.241 4.410 4.170 -0.000 0.000 0.296 387 I C -0.325 175.965 176.117 0.288 0.000 0.992 387 I CA -0.190 61.218 61.300 0.181 0.000 1.297 387 I CB 1.556 39.603 38.000 0.079 0.000 1.410 387 I HN 0.515 nan 8.210 nan 0.000 0.507 388 S N 4.678 120.499 115.700 0.202 0.000 2.400 388 S HA 0.308 4.778 4.470 -0.000 0.000 0.295 388 S C 0.947 175.521 174.600 -0.042 0.000 1.113 388 S CA -0.637 57.618 58.200 0.091 0.000 1.064 388 S CB 0.273 63.483 63.200 0.017 0.000 0.990 388 S HN 0.549 nan 8.310 nan 0.000 0.502 389 V N 5.802 125.665 119.914 -0.084 0.000 2.379 389 V HA -0.082 4.038 4.120 -0.000 0.000 0.245 389 V C 2.707 178.721 176.094 -0.133 0.000 1.044 389 V CA 2.038 64.286 62.300 -0.086 0.000 1.036 389 V CB -1.086 30.706 31.823 -0.051 0.000 0.664 389 V HN 0.971 nan 8.190 nan 0.000 0.453 390 A N 0.354 123.059 122.820 -0.191 0.000 2.186 390 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 390 A C 2.144 179.559 177.584 -0.283 0.000 1.159 390 A CA 1.595 53.515 52.037 -0.195 0.000 0.680 390 A CB -0.752 18.162 19.000 -0.142 0.000 0.787 390 A HN 0.570 nan 8.150 nan 0.000 0.467 391 G N -1.094 107.583 108.800 -0.205 0.000 2.880 391 G HA2 0.331 4.291 3.960 -0.000 0.000 0.209 391 G HA3 0.331 4.291 3.960 -0.000 0.000 0.209 391 G C 0.539 175.348 174.900 -0.152 0.000 1.157 391 G CA 0.745 45.737 45.100 -0.181 0.000 0.779 391 G HN 0.851 nan 8.290 nan 0.000 0.539 392 V N -0.498 119.329 119.914 -0.145 0.000 2.532 392 V HA 0.877 4.997 4.120 -0.000 0.000 0.295 392 V C -0.089 175.929 176.094 -0.127 0.000 1.041 392 V CA -0.535 61.702 62.300 -0.105 0.000 0.926 392 V CB 1.357 33.140 31.823 -0.066 0.000 0.992 392 V HN 0.326 nan 8.190 nan 0.000 0.457 393 A N 4.046 126.810 122.820 -0.093 0.000 2.282 393 A HA 0.695 5.015 4.320 -0.000 0.000 0.324 393 A C 1.182 178.734 177.584 -0.053 0.000 1.119 393 A CA 0.125 52.110 52.037 -0.086 0.000 0.880 393 A CB 1.324 20.280 19.000 -0.074 0.000 1.294 393 A HN 1.082 nan 8.150 nan 0.000 0.493 394 S N -0.011 115.661 115.700 -0.046 0.000 2.368 394 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 394 S C 2.137 176.726 174.600 -0.019 0.000 1.030 394 S CA 2.046 60.228 58.200 -0.030 0.000 0.999 394 S CB -0.383 62.803 63.200 -0.025 0.000 0.844 394 S HN 0.967 nan 8.310 nan 0.000 0.459 395 S N 2.503 118.191 115.700 -0.019 0.000 2.447 395 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 395 S C 1.161 175.760 174.600 -0.002 0.000 1.006 395 S CA 1.237 59.430 58.200 -0.011 0.000 0.957 395 S CB -0.463 62.727 63.200 -0.016 0.000 0.773 395 S HN 0.758 nan 8.310 nan 0.000 0.507 396 N N 0.330 119.030 118.700 -0.000 0.000 2.171 396 N HA 0.171 4.911 4.740 -0.000 0.000 0.212 396 N C 1.130 176.679 175.510 0.065 0.000 1.184 396 N CA 0.292 53.361 53.050 0.031 0.000 0.888 396 N CB -0.308 38.181 38.487 0.003 0.000 1.038 396 N HN 0.206 nan 8.380 nan 0.000 0.517 397 V N 0.777 120.701 119.914 0.018 0.000 2.439 397 V HA -0.195 3.924 4.120 -0.000 0.000 0.253 397 V C 1.909 178.007 176.094 0.006 0.000 1.074 397 V CA 2.555 64.855 62.300 -0.001 0.000 1.076 397 V CB -1.001 30.804 31.823 -0.029 0.000 0.664 397 V HN 0.456 nan 8.190 nan 0.000 0.461 398 G N -2.135 106.686 108.800 0.035 0.000 2.394 398 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.214 398 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.214 398 G C 1.440 176.385 174.900 0.075 0.000 1.176 398 G CA 0.953 46.074 45.100 0.036 0.000 0.786 398 G HN 0.624 nan 8.290 nan 0.000 0.533 399 Y N 0.943 121.243 120.300 0.000 0.000 2.040 399 Y HA -0.182 4.367 4.550 -0.000 0.000 0.275 399 Y C 2.599 178.479 175.900 -0.033 0.000 1.171 399 Y CA 1.809 59.927 58.100 0.030 0.000 1.123 399 Y CB -0.418 38.071 38.460 0.048 0.000 0.963 399 Y HN 0.105 nan 8.280 nan 0.000 0.493 400 L N -0.488 120.777 121.223 0.070 0.000 1.990 400 L HA -0.334 4.005 4.340 -0.000 0.000 0.213 400 L C 2.638 179.373 176.870 -0.224 0.000 1.072 400 L CA 1.769 56.551 54.840 -0.097 0.000 0.755 400 L CB -1.077 40.958 42.059 -0.042 0.000 0.889 400 L HN 0.494 nan 8.230 nan 0.000 0.432 401 A N -0.825 121.905 122.820 -0.150 0.000 1.873 401 A HA -0.362 3.958 4.320 -0.000 0.000 0.218 401 A C 2.058 179.564 177.584 -0.129 0.000 1.193 401 A CA 2.249 54.185 52.037 -0.169 0.000 0.629 401 A CB -1.099 17.835 19.000 -0.110 0.000 0.826 401 A HN 0.661 nan 8.150 nan 0.000 0.447 402 H N 0.020 118.967 119.070 -0.204 0.000 2.319 402 H HA -0.021 4.534 4.556 -0.000 0.000 0.299 402 H C 2.205 177.292 175.328 -0.402 0.000 1.092 402 H CA 1.991 57.925 56.048 -0.190 0.000 1.302 402 H CB -0.503 29.155 29.762 -0.174 0.000 1.373 402 H HN 0.415 nan 8.280 nan 0.000 0.497 403 A N 1.165 123.498 122.820 -0.812 0.000 1.834 403 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 403 A C 2.583 179.703 177.584 -0.773 0.000 1.203 403 A CA 1.995 53.164 52.037 -1.446 0.000 0.621 403 A CB -1.063 17.127 19.000 -1.350 0.000 0.841 403 A HN 0.511 nan 8.150 nan 0.000 0.446 404 I N -0.785 119.492 120.570 -0.488 0.000 2.502 404 I HA -0.292 3.877 4.170 -0.000 0.000 0.258 404 I C 2.451 178.504 176.117 -0.106 0.000 1.172 404 I CA 1.950 63.075 61.300 -0.291 0.000 1.430 404 I CB -0.820 36.952 38.000 -0.380 0.000 1.086 404 I HN 0.577 nan 8.210 nan 0.000 0.440 405 H N 1.500 120.423 119.070 -0.245 0.000 2.284 405 H HA 0.007 4.563 4.556 -0.000 0.000 0.304 405 H C 1.383 176.666 175.328 -0.075 0.000 1.069 405 H CA 0.916 56.917 56.048 -0.078 0.000 1.327 405 H CB -0.097 29.637 29.762 -0.048 0.000 1.387 405 H HN 0.149 nan 8.280 nan 0.000 0.498 409 T N -0.272 114.320 114.554 0.063 0.000 2.990 409 T HA 0.190 4.540 4.350 -0.000 0.000 0.249 409 T C 0.909 175.776 174.700 0.278 0.000 1.039 409 T CA 0.432 62.630 62.100 0.163 0.000 1.036 409 T CB 0.194 69.258 68.868 0.326 0.000 0.994 409 T HN 0.374 nan 8.240 nan 0.000 0.489 410 K N 0.000 120.493 120.400 0.155 0.000 2.780 410 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 410 K CA 0.000 56.356 56.287 0.115 0.000 0.838 410 K CB 0.000 32.366 32.500 -0.223 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543