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 3cde_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YH 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.574 174.600 -0.043 0.000 1.055 1 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 1 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 2 M N 3.125 122.692 119.600 -0.055 0.000 2.219 2 M HA 0.260 4.741 4.480 0.000 0.000 0.353 2 M C 1.899 178.093 176.300 -0.175 0.000 1.304 2 M CA 0.021 55.274 55.300 -0.077 0.000 1.115 2 M CB 0.587 33.155 32.600 -0.053 0.000 1.664 2 M HN 1.044 nan 8.290 nan 0.000 0.459 3 S N 3.057 118.593 115.700 -0.273 0.000 2.383 3 S HA -0.111 4.359 4.470 0.000 0.000 0.229 3 S C 0.148 174.332 174.600 -0.694 0.000 1.030 3 S CA 1.039 58.953 58.200 -0.477 0.000 1.002 3 S CB -0.243 62.596 63.200 -0.601 0.000 0.829 3 S HN 0.646 nan 8.310 nan 0.000 0.467 4 Y N -0.018 120.086 120.300 -0.327 0.000 2.534 4 Y HA 0.564 5.114 4.550 0.000 0.000 0.345 4 Y C -0.200 175.356 175.900 -0.574 0.000 1.031 4 Y CA -1.019 56.742 58.100 -0.566 0.000 1.022 4 Y CB 2.081 39.968 38.460 -0.956 0.000 1.292 4 Y HN -0.161 nan 8.280 nan 0.000 0.459 5 T N 1.794 116.091 114.554 -0.429 0.000 2.807 5 T HA 0.400 4.750 4.350 0.000 0.000 0.279 5 T C -1.295 173.159 174.700 -0.410 0.000 0.993 5 T CA -0.746 61.169 62.100 -0.308 0.000 0.970 5 T CB 0.485 69.289 68.868 -0.107 0.000 0.950 5 T HN 0.447 nan 8.240 nan 0.000 0.441 6 W N 1.282 122.637 121.300 0.091 0.000 2.606 6 W HA 0.390 5.051 4.660 0.000 0.000 0.332 6 W C 1.534 178.081 176.519 0.047 0.000 1.052 6 W CA -0.975 56.407 57.345 0.062 0.000 1.223 6 W CB 1.120 30.599 29.460 0.032 0.000 1.383 6 W HN 0.772 nan 8.180 nan 0.000 0.524 7 T N -1.961 112.767 114.554 0.290 0.000 3.054 7 T HA 0.266 4.617 4.350 0.000 0.000 0.259 7 T C 1.489 176.273 174.700 0.139 0.000 1.092 7 T CA 0.962 63.163 62.100 0.169 0.000 1.121 7 T CB -0.051 68.894 68.868 0.128 0.000 0.912 7 T HN 1.160 nan 8.240 nan 0.000 0.489 8 G N 1.177 110.068 108.800 0.153 0.000 2.218 8 G HA2 0.037 3.998 3.960 0.000 0.000 0.216 8 G HA3 0.037 3.998 3.960 0.000 0.000 0.216 8 G C 0.333 175.256 174.900 0.038 0.000 0.994 8 G CA -0.142 45.001 45.100 0.072 0.000 0.637 8 G HN 1.110 nan 8.290 nan 0.000 0.505 9 A N 0.912 123.769 122.820 0.061 0.000 2.462 9 A HA 0.659 4.979 4.320 0.000 0.000 0.243 9 A C 0.808 178.397 177.584 0.009 0.000 1.076 9 A CA 0.139 52.198 52.037 0.037 0.000 0.773 9 A CB 0.218 19.250 19.000 0.053 0.000 1.010 9 A HN 0.844 nan 8.150 nan 0.000 0.493 10 L N 1.886 123.101 121.223 -0.013 0.000 2.453 10 L HA 0.256 4.596 4.340 0.000 0.000 0.261 10 L C 0.123 176.971 176.870 -0.036 0.000 1.179 10 L CA -0.258 54.554 54.840 -0.046 0.000 0.813 10 L CB 0.601 42.638 42.059 -0.037 0.000 1.110 10 L HN 0.558 nan 8.230 nan 0.000 0.466 11 I N 1.406 121.936 120.570 -0.067 0.000 2.379 11 I HA 0.097 4.267 4.170 0.000 0.000 0.290 11 I C 0.403 176.510 176.117 -0.016 0.000 1.063 11 I CA -0.018 61.260 61.300 -0.038 0.000 1.351 11 I CB 0.800 38.761 38.000 -0.064 0.000 1.410 11 I HN 0.636 nan 8.210 nan 0.000 0.505 12 T N 4.876 119.433 114.554 0.004 0.000 2.895 12 T HA 0.594 4.945 4.350 0.000 0.000 0.283 12 T C -2.523 172.193 174.700 0.026 0.000 1.014 12 T CA -2.110 59.996 62.100 0.011 0.000 1.037 12 T CB 1.835 70.709 68.868 0.010 0.000 1.006 12 T HN 0.262 nan 8.240 nan 0.000 0.468 13 P HA 0.337 nan 4.420 nan 0.000 0.279 13 P C 0.286 177.609 177.300 0.039 0.000 1.252 13 P CA -0.689 62.434 63.100 0.039 0.000 0.811 13 P CB 1.055 32.778 31.700 0.038 0.000 1.035 14 C N 1.114 120.441 119.300 0.046 0.000 2.475 14 C HA 0.342 4.802 4.460 0.000 0.000 0.279 14 C C 1.407 176.417 174.990 0.035 0.000 1.322 14 C CA 1.372 60.415 59.018 0.041 0.000 1.734 14 C CB -0.871 26.898 27.740 0.048 0.000 2.005 14 C HN 0.717 nan 8.230 nan 0.000 0.495 15 A N -0.980 121.864 122.820 0.040 0.000 2.583 15 A HA 0.747 5.067 4.320 0.000 0.000 0.289 15 A C -0.610 177.002 177.584 0.046 0.000 1.151 15 A CA 0.131 52.192 52.037 0.040 0.000 0.695 15 A CB -0.061 18.964 19.000 0.042 0.000 1.290 15 A HN 0.600 nan 8.150 nan 0.000 0.419 16 A N 0.022 122.870 122.820 0.047 0.000 2.561 16 A HA 0.449 4.769 4.320 0.000 0.000 0.234 16 A C 0.012 177.640 177.584 0.072 0.000 1.055 16 A CA 0.676 52.746 52.037 0.054 0.000 0.756 16 A CB -0.363 18.668 19.000 0.051 0.000 0.986 16 A HN 0.633 nan 8.150 nan 0.000 0.505 17 E N 1.283 121.531 120.200 0.080 0.000 2.199 17 E HA 0.312 4.662 4.350 0.000 0.000 0.265 17 E C -0.995 175.688 176.600 0.138 0.000 0.882 17 E CA -0.454 56.009 56.400 0.105 0.000 0.759 17 E CB 1.637 31.389 29.700 0.086 0.000 1.148 17 E HN 0.751 nan 8.360 nan 0.000 0.412 18 E N 1.279 121.602 120.200 0.206 0.000 2.259 18 E HA 0.102 4.452 4.350 0.000 0.000 0.281 18 E C 0.282 177.099 176.600 0.362 0.000 1.027 18 E CA -0.143 56.419 56.400 0.271 0.000 0.838 18 E CB 1.226 31.121 29.700 0.326 0.000 1.066 18 E HN 0.535 nan 8.360 nan 0.000 0.401 19 S N 2.547 118.428 115.700 0.301 0.000 2.497 19 S HA 0.081 4.551 4.470 0.000 0.000 0.218 19 S C 0.674 175.529 174.600 0.425 0.000 1.023 19 S CA -0.151 58.251 58.200 0.336 0.000 0.913 19 S CB 0.371 63.711 63.200 0.232 0.000 0.800 19 S HN 0.185 nan 8.310 nan 0.000 0.505 20 K N 1.769 122.355 120.400 0.311 0.000 2.174 20 K HA 0.335 4.655 4.320 0.000 0.000 0.275 20 K C -0.585 176.070 176.600 0.092 0.000 1.015 20 K CA -0.762 55.658 56.287 0.223 0.000 0.933 20 K CB 1.471 34.038 32.500 0.111 0.000 1.025 20 K HN 0.274 nan 8.250 nan 0.000 0.463 21 L N 5.272 126.541 121.223 0.077 0.000 2.628 21 L HA 0.026 4.366 4.340 0.000 0.000 0.274 21 L C -2.261 174.355 176.870 -0.423 0.000 1.209 21 L CA -0.616 54.083 54.840 -0.235 0.000 0.930 21 L CB -0.210 41.852 42.059 0.006 0.000 1.183 21 L HN 0.376 nan 8.230 nan 0.000 0.492 22 P HA 0.233 nan 4.420 nan 0.000 0.271 22 P C -1.017 176.041 177.300 -0.404 0.000 1.216 22 P CA -0.070 62.720 63.100 -0.516 0.000 0.776 22 P CB 0.616 31.941 31.700 -0.625 0.000 0.881 23 I N 2.929 123.320 120.570 -0.299 0.000 2.465 23 I HA 0.368 4.538 4.170 0.000 0.000 0.291 23 I C 0.324 176.325 176.117 -0.194 0.000 1.014 23 I CA -0.696 60.432 61.300 -0.287 0.000 1.093 23 I CB 1.502 39.318 38.000 -0.307 0.000 1.267 23 I HN 0.479 nan 8.210 nan 0.000 0.431 24 N N 4.286 122.887 118.700 -0.164 0.000 3.283 24 N HA 0.464 5.204 4.740 0.000 0.000 0.338 24 N C 0.449 175.911 175.510 -0.080 0.000 1.517 24 N CA -0.422 52.563 53.050 -0.110 0.000 0.733 24 N CB 0.563 38.988 38.487 -0.104 0.000 1.797 24 N HN 0.381 nan 8.380 nan 0.000 0.637 25 A N -0.655 122.131 122.820 -0.057 0.000 2.172 25 A HA 0.128 4.448 4.320 0.000 0.000 0.216 25 A C 1.696 179.262 177.584 -0.030 0.000 1.154 25 A CA 0.827 52.841 52.037 -0.038 0.000 0.701 25 A CB -0.934 18.047 19.000 -0.033 0.000 0.789 25 A HN 0.539 nan 8.150 nan 0.000 0.465 26 L N -1.459 119.743 121.223 -0.035 0.000 2.513 26 L HA 0.040 4.380 4.340 0.000 0.000 0.222 26 L C 2.443 179.339 176.870 0.043 0.000 1.096 26 L CA 0.419 55.256 54.840 -0.005 0.000 0.857 26 L CB -0.174 41.860 42.059 -0.041 0.000 1.026 26 L HN 0.205 nan 8.230 nan 0.000 0.469 27 S N 0.745 116.441 115.700 -0.007 0.000 2.359 27 S HA -0.182 4.288 4.470 0.000 0.000 0.223 27 S C 1.737 176.384 174.600 0.078 0.000 1.039 27 S CA 1.681 59.874 58.200 -0.012 0.000 1.042 27 S CB -0.305 62.795 63.200 -0.167 0.000 0.915 27 S HN 0.459 nan 8.310 nan 0.000 0.439 28 N N 1.477 120.239 118.700 0.102 0.000 2.272 28 N HA -0.084 4.656 4.740 0.000 0.000 0.185 28 N C 1.920 177.458 175.510 0.047 0.000 1.014 28 N CA 1.345 54.468 53.050 0.121 0.000 0.870 28 N CB -0.573 37.966 38.487 0.087 0.000 0.975 28 N HN 0.594 nan 8.380 nan 0.000 0.433 29 S N -0.250 115.474 115.700 0.041 0.000 2.419 29 S HA -0.075 4.395 4.470 0.000 0.000 0.233 29 S C 1.822 176.446 174.600 0.039 0.000 1.016 29 S CA 0.550 58.755 58.200 0.009 0.000 0.974 29 S CB -0.213 63.013 63.200 0.044 0.000 0.786 29 S HN 0.241 nan 8.310 nan 0.000 0.492 30 L N -0.031 121.229 121.223 0.061 0.000 2.286 30 L HA 0.593 4.933 4.340 0.000 0.000 0.203 30 L C 0.191 177.117 176.870 0.093 0.000 1.068 30 L CA 0.879 55.748 54.840 0.049 0.000 0.811 30 L CB 0.148 42.016 42.059 -0.319 0.000 0.989 30 L HN 0.525 nan 8.230 nan 0.000 0.467 31 L N -1.147 120.116 121.223 0.066 0.000 2.565 31 L HA 0.398 4.738 4.340 0.000 0.000 0.261 31 L C 0.189 177.077 176.870 0.030 0.000 0.932 31 L CA -0.535 54.333 54.840 0.048 0.000 0.878 31 L CB 1.319 43.435 42.059 0.096 0.000 1.333 31 L HN -0.116 nan 8.230 nan 0.000 0.409 32 R N 1.252 121.637 120.500 -0.192 0.000 2.254 32 R HA 0.186 4.526 4.340 0.000 0.000 0.193 32 R C -0.003 176.008 176.300 -0.481 0.000 0.929 32 R CA 0.368 56.251 56.100 -0.362 0.000 1.038 32 R CB 0.093 30.211 30.300 -0.303 0.000 1.009 32 R HN 0.674 nan 8.270 nan 0.000 0.512 33 H N 0.432 119.380 119.070 -0.203 0.000 2.680 33 H HA 0.140 4.696 4.556 0.000 0.000 0.224 33 H C 0.598 175.912 175.328 -0.023 0.000 1.866 33 H CA -0.251 55.719 56.048 -0.131 0.000 1.302 33 H CB -0.101 29.641 29.762 -0.033 0.000 1.709 33 H HN 0.318 nan 8.280 nan 0.000 0.537 34 H N 0.759 119.916 119.070 0.146 0.000 2.422 34 H HA -0.192 4.364 4.556 0.000 0.000 0.298 34 H C 2.124 177.528 175.328 0.125 0.000 1.098 34 H CA 1.146 57.258 56.048 0.107 0.000 1.315 34 H CB 0.262 30.060 29.762 0.061 0.000 1.382 34 H HN 0.659 nan 8.280 nan 0.000 0.523 35 N N 1.007 119.833 118.700 0.209 0.000 2.520 35 N HA -0.134 4.606 4.740 0.000 0.000 0.185 35 N C 1.287 176.898 175.510 0.169 0.000 1.068 35 N CA 0.871 54.016 53.050 0.159 0.000 0.911 35 N CB 0.005 38.547 38.487 0.092 0.000 0.961 35 N HN 0.356 nan 8.380 nan 0.000 0.446 36 M N 0.728 120.441 119.600 0.188 0.000 2.506 36 M HA 0.155 4.636 4.480 0.000 0.000 0.260 36 M C 0.227 176.700 176.300 0.287 0.000 1.104 36 M CA 0.195 55.615 55.300 0.200 0.000 1.112 36 M CB 0.105 32.811 32.600 0.177 0.000 1.401 36 M HN -0.111 nan 8.290 nan 0.000 0.473 37 V N 1.451 121.544 119.914 0.300 0.000 2.427 37 V HA 0.349 4.470 4.120 0.000 0.000 0.286 37 V C -0.694 175.659 176.094 0.430 0.000 1.034 37 V CA -0.769 61.722 62.300 0.318 0.000 0.893 37 V CB 0.991 32.977 31.823 0.271 0.000 0.982 37 V HN 0.387 nan 8.190 nan 0.000 0.452 38 Y N 2.469 122.923 120.300 0.256 0.000 2.625 38 Y HA 0.917 5.467 4.550 0.000 0.000 0.338 38 Y C -0.465 175.525 175.900 0.149 0.000 1.123 38 Y CA -1.490 56.768 58.100 0.263 0.000 1.046 38 Y CB 1.528 40.103 38.460 0.192 0.000 1.299 38 Y HN 0.704 nan 8.280 nan 0.000 0.464 39 A N 1.506 124.397 122.820 0.119 0.000 2.337 39 A HA 0.680 5.001 4.320 0.000 0.000 0.329 39 A C -0.056 177.606 177.584 0.130 0.000 1.146 39 A CA -0.360 51.555 52.037 -0.203 0.000 0.800 39 A CB 0.482 19.123 19.000 -0.598 0.000 1.220 39 A HN 1.109 nan 8.150 nan 0.000 0.472 40 T N 0.006 114.626 114.554 0.109 0.000 2.898 40 T HA 0.563 4.913 4.350 0.000 0.000 0.301 40 T C 0.332 175.090 174.700 0.096 0.000 1.049 40 T CA 0.416 62.631 62.100 0.192 0.000 1.095 40 T CB 0.709 69.710 68.868 0.222 0.000 0.976 40 T HN 1.516 nan 8.240 nan 0.000 0.539 41 T N -1.948 112.666 114.554 0.100 0.000 2.864 41 T HA 0.472 4.822 4.350 0.000 0.000 0.299 41 T C 1.364 176.096 174.700 0.053 0.000 1.166 41 T CA -0.252 61.890 62.100 0.071 0.000 1.007 41 T CB 1.326 70.242 68.868 0.080 0.000 1.219 41 T HN 0.812 nan 8.240 nan 0.000 0.506 42 S N 0.505 116.229 115.700 0.040 0.000 2.440 42 S HA -0.182 4.288 4.470 0.000 0.000 0.240 42 S C 1.817 176.420 174.600 0.004 0.000 1.014 42 S CA 0.743 58.955 58.200 0.020 0.000 0.980 42 S CB -0.613 62.598 63.200 0.019 0.000 0.775 42 S HN 0.674 nan 8.310 nan 0.000 0.499 43 R N 1.867 122.377 120.500 0.016 0.000 2.285 43 R HA 0.085 4.426 4.340 0.000 0.000 0.213 43 R C 2.228 178.525 176.300 -0.005 0.000 1.068 43 R CA 1.101 57.204 56.100 0.006 0.000 1.004 43 R CB -0.583 29.729 30.300 0.019 0.000 0.873 43 R HN 0.749 nan 8.270 nan 0.000 0.467 44 S N -2.051 113.651 115.700 0.003 0.000 2.554 44 S HA 0.304 4.774 4.470 0.000 0.000 0.226 44 S C 1.672 176.254 174.600 -0.030 0.000 0.980 44 S CA 0.076 58.272 58.200 -0.007 0.000 0.939 44 S CB 0.786 63.997 63.200 0.019 0.000 0.832 44 S HN 0.192 nan 8.310 nan 0.000 0.486 45 A N 2.004 124.796 122.820 -0.046 0.000 1.972 45 A HA 0.222 4.542 4.320 0.000 0.000 0.219 45 A C 2.236 179.725 177.584 -0.159 0.000 1.169 45 A CA 1.450 53.435 52.037 -0.087 0.000 0.635 45 A CB -1.622 17.323 19.000 -0.091 0.000 0.810 45 A HN 0.657 nan 8.150 nan 0.000 0.446 46 G N 0.227 108.932 108.800 -0.158 0.000 2.469 46 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 46 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 46 G C 1.521 176.328 174.900 -0.155 0.000 1.150 46 G CA 1.144 46.126 45.100 -0.197 0.000 0.763 46 G HN 0.460 nan 8.290 nan 0.000 0.561 47 L N -0.236 120.931 121.223 -0.093 0.000 2.042 47 L HA -0.086 4.254 4.340 0.000 0.000 0.210 47 L C 2.913 179.754 176.870 -0.048 0.000 1.076 47 L CA 1.535 56.341 54.840 -0.057 0.000 0.749 47 L CB -0.475 41.563 42.059 -0.035 0.000 0.893 47 L HN 0.178 nan 8.230 nan 0.000 0.432 48 R N 0.633 121.100 120.500 -0.056 0.000 2.073 48 R HA -0.164 4.176 4.340 0.000 0.000 0.234 48 R C 2.281 178.550 176.300 -0.053 0.000 1.134 48 R CA 1.574 57.656 56.100 -0.031 0.000 0.952 48 R CB -0.459 29.827 30.300 -0.024 0.000 0.850 48 R HN 0.359 nan 8.270 nan 0.000 0.433 49 Q N 0.109 119.800 119.800 -0.182 0.000 2.112 49 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 49 Q C 2.041 178.010 176.000 -0.053 0.000 0.987 49 Q CA 2.167 57.798 55.803 -0.287 0.000 0.858 49 Q CB -0.236 28.013 28.738 -0.814 0.000 0.905 49 Q HN 0.325 nan 8.270 nan 0.000 0.420 50 K N 1.091 121.459 120.400 -0.053 0.000 2.032 50 K HA -0.198 4.122 4.320 0.000 0.000 0.209 50 K C 1.823 178.504 176.600 0.135 0.000 1.048 50 K CA 1.515 57.830 56.287 0.047 0.000 0.927 50 K CB 0.090 32.597 32.500 0.012 0.000 0.712 50 K HN 0.059 nan 8.250 nan 0.000 0.441 51 K N 0.251 120.723 120.400 0.120 0.000 2.097 51 K HA -0.087 4.234 4.320 0.000 0.000 0.205 51 K C 1.841 178.637 176.600 0.326 0.000 1.050 51 K CA 1.438 57.836 56.287 0.185 0.000 0.938 51 K CB 0.022 32.600 32.500 0.129 0.000 0.718 51 K HN 0.195 nan 8.250 nan 0.000 0.442 52 V N -1.516 118.559 119.914 0.267 0.000 3.623 52 V HA 0.065 4.186 4.120 0.000 0.000 0.271 52 V C 0.288 176.476 176.094 0.156 0.000 1.248 52 V CA 0.147 62.618 62.300 0.285 0.000 1.156 52 V CB -0.128 31.834 31.823 0.232 0.000 0.870 52 V HN -0.036 nan 8.190 nan 0.000 0.453 53 T N 4.353 119.063 114.554 0.260 0.000 2.781 53 T HA 0.722 5.073 4.350 0.000 0.000 0.305 53 T C -0.757 174.077 174.700 0.224 0.000 1.001 53 T CA -0.047 62.187 62.100 0.224 0.000 0.950 53 T CB 0.111 69.240 68.868 0.434 0.000 0.955 53 T HN 0.619 nan 8.240 nan 0.000 0.471 54 F N -0.196 119.849 119.950 0.159 0.000 2.741 54 F HA 0.664 5.191 4.527 0.000 0.000 0.311 54 F C -0.978 174.854 175.800 0.053 0.000 1.149 54 F CA -1.664 56.392 58.000 0.093 0.000 0.930 54 F CB 0.780 39.827 39.000 0.078 0.000 1.312 54 F HN 0.206 nan 8.300 nan 0.000 0.450 55 D N 0.686 121.268 120.400 0.303 0.000 2.302 55 D HA 0.473 5.113 4.640 0.000 0.000 0.248 55 D C -0.932 175.514 176.300 0.243 0.000 1.094 55 D CA -0.006 54.097 54.000 0.172 0.000 0.897 55 D CB 0.938 41.804 40.800 0.111 0.000 1.200 55 D HN 0.579 nan 8.370 nan 0.000 0.429 56 R N 2.167 122.746 120.500 0.132 0.000 2.437 56 R HA 0.580 4.921 4.340 0.000 0.000 0.310 56 R C -0.859 175.472 176.300 0.052 0.000 0.955 56 R CA -0.520 55.653 56.100 0.122 0.000 0.851 56 R CB 1.252 31.601 30.300 0.083 0.000 1.161 56 R HN 0.387 nan 8.270 nan 0.000 0.446 57 L N 1.933 123.180 121.223 0.040 0.000 2.334 57 L HA 0.563 4.903 4.340 0.000 0.000 0.276 57 L C -0.394 176.472 176.870 -0.006 0.000 1.014 57 L CA -0.749 54.096 54.840 0.008 0.000 0.815 57 L CB 2.050 44.110 42.059 0.001 0.000 1.268 57 L HN 0.468 nan 8.230 nan 0.000 0.428 58 Q N 1.679 121.465 119.800 -0.023 0.000 2.285 58 Q HA 0.581 4.921 4.340 0.000 0.000 0.269 58 Q C -1.871 174.099 176.000 -0.051 0.000 1.030 58 Q CA -0.493 55.287 55.803 -0.039 0.000 0.788 58 Q CB 2.897 31.600 28.738 -0.059 0.000 1.266 58 Q HN 0.421 nan 8.270 nan 0.000 0.438 59 V N 5.543 125.430 119.914 -0.044 0.000 2.443 59 V HA 0.456 4.576 4.120 0.000 0.000 0.293 59 V C -0.774 175.313 176.094 -0.011 0.000 1.021 59 V CA -0.547 61.728 62.300 -0.042 0.000 0.848 59 V CB 1.478 33.274 31.823 -0.046 0.000 0.998 59 V HN 0.693 nan 8.190 nan 0.000 0.424 60 L N 5.737 126.922 121.223 -0.063 0.000 2.305 60 L HA 0.653 4.994 4.340 0.000 0.000 0.284 60 L C -0.250 176.637 176.870 0.028 0.000 1.013 60 L CA -0.556 54.215 54.840 -0.115 0.000 0.819 60 L CB 1.712 43.513 42.059 -0.431 0.000 1.227 60 L HN 0.695 nan 8.230 nan 0.000 0.417 61 D N 0.307 120.800 120.400 0.156 0.000 2.616 61 D HA 0.177 4.817 4.640 0.000 0.000 0.260 61 D C 0.173 176.543 176.300 0.117 0.000 1.158 61 D CA -0.589 53.482 54.000 0.118 0.000 1.085 61 D CB 0.775 41.648 40.800 0.121 0.000 1.222 61 D HN 0.389 nan 8.370 nan 0.000 0.626 62 D N -1.426 118.978 120.400 0.007 0.000 2.144 62 D HA -0.138 4.502 4.640 0.000 0.000 0.200 62 D C 1.797 178.096 176.300 -0.002 0.000 0.978 62 D CA 1.107 55.086 54.000 -0.036 0.000 0.833 62 D CB -0.039 40.687 40.800 -0.125 0.000 0.961 62 D HN 0.367 nan 8.370 nan 0.000 0.470 63 H N -0.600 118.531 119.070 0.101 0.000 2.319 63 H HA -0.183 4.374 4.556 0.000 0.000 0.299 63 H C 1.923 177.278 175.328 0.045 0.000 1.092 63 H CA 1.281 57.377 56.048 0.081 0.000 1.302 63 H CB -0.790 29.046 29.762 0.123 0.000 1.373 63 H HN 0.318 nan 8.280 nan 0.000 0.497 64 Y N 1.861 122.192 120.300 0.051 0.000 2.081 64 Y HA -0.260 4.291 4.550 0.000 0.000 0.280 64 Y C 2.761 178.606 175.900 -0.091 0.000 1.163 64 Y CA 1.810 59.811 58.100 -0.165 0.000 1.135 64 Y CB -0.147 38.130 38.460 -0.306 0.000 0.970 64 Y HN -0.035 nan 8.280 nan 0.000 0.498 65 R N -0.037 120.505 120.500 0.070 0.000 2.092 65 R HA -0.145 4.195 4.340 0.000 0.000 0.231 65 R C 1.790 178.052 176.300 -0.063 0.000 1.119 65 R CA 1.404 57.496 56.100 -0.014 0.000 0.970 65 R CB -0.313 30.027 30.300 0.066 0.000 0.864 65 R HN 0.416 nan 8.270 nan 0.000 0.440 66 D N 0.057 120.446 120.400 -0.019 0.000 2.097 66 D HA -0.128 4.512 4.640 0.000 0.000 0.195 66 D C 1.936 178.214 176.300 -0.037 0.000 0.989 66 D CA 1.090 55.086 54.000 -0.007 0.000 0.827 66 D CB -0.205 40.622 40.800 0.045 0.000 0.966 66 D HN -0.010 nan 8.370 nan 0.000 0.456 67 V N 1.006 120.877 119.914 -0.071 0.000 2.358 67 V HA -0.190 3.930 4.120 0.000 0.000 0.246 67 V C 2.433 178.453 176.094 -0.123 0.000 1.047 67 V CA 0.942 63.187 62.300 -0.092 0.000 1.035 67 V CB -0.420 31.318 31.823 -0.141 0.000 0.658 67 V HN 0.135 nan 8.190 nan 0.000 0.452 68 L N 0.700 121.783 121.223 -0.234 0.000 2.042 68 L HA -0.193 4.147 4.340 0.000 0.000 0.210 68 L C 2.426 179.227 176.870 -0.116 0.000 1.076 68 L CA 2.339 57.042 54.840 -0.230 0.000 0.749 68 L CB -0.817 41.034 42.059 -0.346 0.000 0.893 68 L HN 0.302 nan 8.230 nan 0.000 0.432 69 K N -0.486 119.862 120.400 -0.086 0.000 2.063 69 K HA -0.219 4.101 4.320 0.000 0.000 0.208 69 K C 1.938 178.519 176.600 -0.031 0.000 1.048 69 K CA 1.913 58.172 56.287 -0.047 0.000 0.928 69 K CB -0.150 32.332 32.500 -0.031 0.000 0.713 69 K HN 0.519 nan 8.250 nan 0.000 0.442 70 E N 0.148 120.334 120.200 -0.022 0.000 2.077 70 E HA -0.198 4.152 4.350 0.000 0.000 0.193 70 E C 2.105 178.703 176.600 -0.003 0.000 0.989 70 E CA 1.668 58.067 56.400 -0.002 0.000 0.800 70 E CB -0.092 29.619 29.700 0.019 0.000 0.746 70 E HN 0.371 nan 8.360 nan 0.000 0.452 71 M N 0.604 120.200 119.600 -0.007 0.000 2.117 71 M HA -0.175 4.305 4.480 0.000 0.000 0.262 71 M C 2.148 178.424 176.300 -0.041 0.000 1.065 71 M CA 1.464 56.753 55.300 -0.019 0.000 1.114 71 M CB -0.127 32.462 32.600 -0.018 0.000 1.361 71 M HN -0.056 nan 8.290 nan 0.000 0.408 72 K N 0.221 120.594 120.400 -0.044 0.000 2.097 72 K HA -0.080 4.240 4.320 0.000 0.000 0.206 72 K C 2.085 178.669 176.600 -0.027 0.000 1.049 72 K CA 1.391 57.654 56.287 -0.040 0.000 0.933 72 K CB -0.256 32.219 32.500 -0.041 0.000 0.717 72 K HN 0.305 nan 8.250 nan 0.000 0.442 73 A N 1.924 124.731 122.820 -0.022 0.000 1.969 73 A HA -0.172 4.148 4.320 0.000 0.000 0.218 73 A C 1.854 179.428 177.584 -0.018 0.000 1.169 73 A CA 1.380 53.407 52.037 -0.016 0.000 0.635 73 A CB -0.179 18.815 19.000 -0.010 0.000 0.810 73 A HN 0.189 nan 8.150 nan 0.000 0.445 74 K N -0.365 120.021 120.400 -0.025 0.000 2.062 74 K HA 0.053 4.373 4.320 0.000 0.000 0.205 74 K C 2.311 178.888 176.600 -0.039 0.000 1.051 74 K CA 0.928 57.195 56.287 -0.034 0.000 0.941 74 K CB -0.316 32.157 32.500 -0.046 0.000 0.719 74 K HN 0.396 nan 8.250 nan 0.000 0.440 75 A N 1.930 124.726 122.820 -0.040 0.000 1.978 75 A HA -0.192 4.129 4.320 0.000 0.000 0.220 75 A C 2.185 179.761 177.584 -0.015 0.000 1.170 75 A CA 2.196 54.215 52.037 -0.030 0.000 0.636 75 A CB -0.679 18.308 19.000 -0.023 0.000 0.810 75 A HN 0.411 nan 8.150 nan 0.000 0.448 76 S N -0.360 115.332 115.700 -0.013 0.000 2.507 76 S HA -0.111 4.359 4.470 0.000 0.000 0.235 76 S C 1.664 176.260 174.600 -0.006 0.000 0.988 76 S CA 1.656 59.853 58.200 -0.006 0.000 0.944 76 S CB -1.078 62.118 63.200 -0.006 0.000 0.762 76 S HN 0.810 nan 8.310 nan 0.000 0.526 77 T N -0.766 113.781 114.554 -0.013 0.000 3.100 77 T HA 0.274 4.624 4.350 0.000 0.000 0.253 77 T C 0.460 175.152 174.700 -0.014 0.000 1.118 77 T CA -0.116 61.976 62.100 -0.013 0.000 1.058 77 T CB -0.422 68.436 68.868 -0.017 0.000 0.953 77 T HN 0.175 nan 8.240 nan 0.000 0.515 78 V N 2.018 121.922 119.914 -0.016 0.000 2.498 78 V HA 0.394 4.514 4.120 0.000 0.000 0.279 78 V C 0.104 176.195 176.094 -0.006 0.000 1.048 78 V CA -0.835 61.455 62.300 -0.018 0.000 0.967 78 V CB 1.165 32.972 31.823 -0.027 0.000 0.988 78 V HN 0.377 nan 8.190 nan 0.000 0.473 79 K N 3.644 124.040 120.400 -0.006 0.000 2.274 79 K HA 0.772 5.092 4.320 0.000 0.000 0.262 79 K C -0.664 175.937 176.600 0.002 0.000 0.961 79 K CA -0.410 55.879 56.287 0.003 0.000 0.833 79 K CB 1.538 34.040 32.500 0.004 0.000 1.102 79 K HN 0.836 nan 8.250 nan 0.000 0.436 80 A N 3.855 126.681 122.820 0.010 0.000 2.401 80 A HA 0.505 4.825 4.320 0.000 0.000 0.310 80 A C -1.325 176.274 177.584 0.025 0.000 1.075 80 A CA -0.956 51.088 52.037 0.011 0.000 0.746 80 A CB 1.020 20.023 19.000 0.005 0.000 1.277 80 A HN 0.837 nan 8.150 nan 0.000 0.425 81 K N 1.286 121.704 120.400 0.030 0.000 2.118 81 K HA 0.706 5.027 4.320 0.000 0.000 0.254 81 K C -1.037 175.591 176.600 0.046 0.000 0.961 81 K CA -0.734 55.575 56.287 0.035 0.000 0.876 81 K CB 1.254 33.771 32.500 0.028 0.000 1.077 81 K HN 0.353 nan 8.250 nan 0.000 0.440 82 L N 3.018 124.265 121.223 0.040 0.000 2.367 82 L HA 0.209 4.549 4.340 0.000 0.000 0.275 82 L C -0.793 176.065 176.870 -0.020 0.000 1.129 82 L CA -0.386 54.470 54.840 0.026 0.000 0.839 82 L CB 0.520 42.596 42.059 0.029 0.000 1.133 82 L HN 0.637 nan 8.230 nan 0.000 0.453 83 L N 3.499 124.695 121.223 -0.045 0.000 2.375 83 L HA 0.375 4.715 4.340 0.000 0.000 0.271 83 L C 0.623 177.390 176.870 -0.171 0.000 1.107 83 L CA 0.328 55.119 54.840 -0.082 0.000 0.806 83 L CB 1.282 43.299 42.059 -0.071 0.000 1.146 83 L HN 0.847 nan 8.230 nan 0.000 0.447 84 S N 1.617 117.226 115.700 -0.151 0.000 2.589 84 S HA 0.180 4.650 4.470 0.000 0.000 0.265 84 S C 1.355 175.817 174.600 -0.231 0.000 1.342 84 S CA -0.594 57.495 58.200 -0.184 0.000 1.005 84 S CB 0.717 63.845 63.200 -0.121 0.000 0.909 84 S HN 0.345 nan 8.310 nan 0.000 0.555 85 V N 1.696 121.448 119.914 -0.270 0.000 2.282 85 V HA -0.194 3.926 4.120 0.000 0.000 0.249 85 V C 2.679 178.651 176.094 -0.203 0.000 1.057 85 V CA 2.494 64.614 62.300 -0.300 0.000 1.032 85 V CB -1.437 30.144 31.823 -0.404 0.000 0.645 85 V HN 0.880 nan 8.190 nan 0.000 0.447 86 E N 0.119 120.228 120.200 -0.151 0.000 2.085 86 E HA -0.214 4.136 4.350 0.000 0.000 0.194 86 E C 2.203 178.733 176.600 -0.117 0.000 0.994 86 E CA 1.512 57.844 56.400 -0.114 0.000 0.801 86 E CB -0.304 29.347 29.700 -0.082 0.000 0.743 86 E HN 0.680 nan 8.360 nan 0.000 0.453 87 E N 0.123 120.249 120.200 -0.123 0.000 2.058 87 E HA -0.205 4.145 4.350 0.000 0.000 0.194 87 E C 2.047 178.544 176.600 -0.172 0.000 0.997 87 E CA 1.091 57.412 56.400 -0.131 0.000 0.801 87 E CB -0.189 29.440 29.700 -0.119 0.000 0.746 87 E HN 0.294 nan 8.360 nan 0.000 0.450 88 A N 0.646 123.357 122.820 -0.181 0.000 1.902 88 A HA -0.193 4.127 4.320 0.000 0.000 0.217 88 A C 2.426 179.913 177.584 -0.162 0.000 1.181 88 A CA 1.192 53.115 52.037 -0.190 0.000 0.623 88 A CB -0.875 18.025 19.000 -0.168 0.000 0.818 88 A HN 0.379 nan 8.150 nan 0.000 0.443 89 C N -0.228 118.988 119.300 -0.141 0.000 2.401 89 C HA -0.090 4.371 4.460 0.000 0.000 0.276 89 C C 2.557 177.482 174.990 -0.108 0.000 1.233 89 C CA 1.299 60.248 59.018 -0.114 0.000 1.753 89 C CB -0.785 26.890 27.740 -0.109 0.000 2.029 89 C HN 0.474 nan 8.230 nan 0.000 0.478 90 K N 0.689 121.025 120.400 -0.106 0.000 2.442 90 K HA 0.086 4.406 4.320 0.000 0.000 0.198 90 K C 1.396 177.959 176.600 -0.061 0.000 1.042 90 K CA 0.804 57.047 56.287 -0.074 0.000 0.958 90 K CB -0.357 32.105 32.500 -0.063 0.000 0.766 90 K HN 0.553 nan 8.250 nan 0.000 0.474 91 L N 0.725 121.868 121.223 -0.134 0.000 2.592 91 L HA 0.033 4.374 4.340 0.000 0.000 0.227 91 L C 0.331 177.122 176.870 -0.131 0.000 1.127 91 L CA 0.119 54.859 54.840 -0.167 0.000 0.884 91 L CB 0.003 41.842 42.059 -0.367 0.000 1.065 91 L HN -0.139 nan 8.230 nan 0.000 0.457 92 T N 1.712 116.190 114.554 -0.126 0.000 2.780 92 T HA 0.241 4.591 4.350 0.000 0.000 0.294 92 T C -2.318 172.228 174.700 -0.256 0.000 0.949 92 T CA -1.167 60.837 62.100 -0.160 0.000 1.074 92 T CB 1.129 69.917 68.868 -0.132 0.000 0.910 92 T HN -0.148 nan 8.240 nan 0.000 0.501 93 P HA 0.151 nan 4.420 nan 0.000 0.269 93 P C -1.939 175.058 177.300 -0.506 0.000 1.209 93 P CA -1.402 61.398 63.100 -0.501 0.000 0.776 93 P CB 0.181 31.552 31.700 -0.549 0.000 0.876 94 P HA -0.144 nan 4.420 nan 0.000 0.220 94 P C 0.662 177.894 177.300 -0.114 0.000 1.148 94 P CA 1.559 64.501 63.100 -0.264 0.000 0.803 94 P CB -0.445 31.122 31.700 -0.221 0.000 0.782 95 H N -4.171 114.797 119.070 -0.170 0.000 2.551 95 H HA 0.389 4.945 4.556 0.000 0.000 0.271 95 H C 0.760 176.022 175.328 -0.110 0.000 0.984 95 H CA -0.470 55.511 56.048 -0.112 0.000 1.164 95 H CB -0.409 29.300 29.762 -0.088 0.000 1.437 95 H HN -0.151 nan 8.280 nan 0.000 0.550 96 S N 0.944 116.403 115.700 -0.401 0.000 2.563 96 S HA 0.297 4.767 4.470 0.000 0.000 0.284 96 S C 0.775 175.270 174.600 -0.174 0.000 1.331 96 S CA -0.248 57.762 58.200 -0.317 0.000 1.047 96 S CB -0.035 62.999 63.200 -0.276 0.000 0.859 96 S HN 0.679 nan 8.310 nan 0.000 0.514 97 A N 4.602 127.317 122.820 -0.174 0.000 2.520 97 A HA 0.266 4.586 4.320 0.000 0.000 0.245 97 A C 0.556 178.110 177.584 -0.051 0.000 1.072 97 A CA -0.270 51.710 52.037 -0.095 0.000 0.761 97 A CB -0.159 18.783 19.000 -0.097 0.000 1.004 97 A HN 0.868 nan 8.150 nan 0.000 0.499 98 K N 2.229 122.598 120.400 -0.052 0.000 2.336 98 K HA 0.285 4.605 4.320 0.000 0.000 0.262 98 K C 0.386 176.897 176.600 -0.150 0.000 0.992 98 K CA 0.044 56.270 56.287 -0.102 0.000 0.927 98 K CB 0.347 32.789 32.500 -0.096 0.000 0.956 98 K HN 0.439 nan 8.250 nan 0.000 0.495 99 S N 0.238 115.729 115.700 -0.349 0.000 2.593 99 S HA 0.045 4.515 4.470 0.000 0.000 0.269 99 S C 0.588 174.983 174.600 -0.342 0.000 1.334 99 S CA -0.487 57.460 58.200 -0.421 0.000 1.015 99 S CB 0.612 63.160 63.200 -1.087 0.000 0.912 99 S HN 0.679 nan 8.310 nan 0.000 0.541 100 K N 1.860 122.063 120.400 -0.328 0.000 2.486 100 K HA 0.080 4.400 4.320 0.000 0.000 0.194 100 K C -0.189 175.998 176.600 -0.689 0.000 1.033 100 K CA 0.724 56.710 56.287 -0.502 0.000 1.004 100 K CB -0.034 32.095 32.500 -0.618 0.000 0.798 100 K HN 0.585 nan 8.250 nan 0.000 0.495 101 F N 0.151 119.899 119.950 -0.336 0.000 2.837 101 F HA 0.260 4.787 4.527 0.000 0.000 0.298 101 F C 1.045 176.737 175.800 -0.179 0.000 1.161 101 F CA -0.408 57.415 58.000 -0.296 0.000 1.353 101 F CB 0.885 39.555 39.000 -0.549 0.000 0.951 101 F HN 0.052 nan 8.300 nan 0.000 0.508 102 G N 0.407 109.152 108.800 -0.092 0.000 2.132 102 G HA2 -0.289 3.671 3.960 0.000 0.000 0.234 102 G HA3 -0.289 3.671 3.960 0.000 0.000 0.234 102 G C -0.336 174.630 174.900 0.109 0.000 0.989 102 G CA 0.168 45.278 45.100 0.016 0.000 0.676 102 G HN 0.553 nan 8.290 nan 0.000 0.522 103 Y N -2.253 118.042 120.300 -0.009 0.000 2.597 103 Y HA 0.792 5.342 4.550 0.000 0.000 0.340 103 Y C 0.362 176.260 175.900 -0.005 0.000 1.097 103 Y CA -1.138 56.960 58.100 -0.004 0.000 1.037 103 Y CB 0.738 39.201 38.460 0.005 0.000 1.305 103 Y HN 0.626 nan 8.280 nan 0.000 0.463 104 G N -0.104 108.768 108.800 0.119 0.000 3.013 104 G HA2 0.535 4.495 3.960 0.000 0.000 0.278 104 G HA3 0.535 4.495 3.960 0.000 0.000 0.278 104 G C 0.232 175.188 174.900 0.093 0.000 1.353 104 G CA -0.793 44.324 45.100 0.030 0.000 1.043 104 G HN 1.174 nan 8.290 nan 0.000 0.523 105 A N -0.431 122.395 122.820 0.010 0.000 1.940 105 A HA -0.026 4.294 4.320 0.000 0.000 0.219 105 A C 2.142 179.706 177.584 -0.032 0.000 1.176 105 A CA 1.985 54.008 52.037 -0.023 0.000 0.631 105 A CB -0.361 18.578 19.000 -0.102 0.000 0.814 105 A HN 0.569 nan 8.150 nan 0.000 0.446 106 K N -0.354 120.031 120.400 -0.026 0.000 2.217 106 K HA -0.075 4.245 4.320 0.000 0.000 0.202 106 K C 1.173 177.766 176.600 -0.012 0.000 1.051 106 K CA 1.156 57.422 56.287 -0.035 0.000 0.952 106 K CB -0.047 32.434 32.500 -0.031 0.000 0.736 106 K HN 0.443 nan 8.250 nan 0.000 0.453 107 D N 0.262 120.679 120.400 0.029 0.000 2.149 107 D HA -0.112 4.529 4.640 0.000 0.000 0.201 107 D C 1.905 178.204 176.300 -0.002 0.000 0.972 107 D CA 0.867 54.886 54.000 0.033 0.000 0.835 107 D CB -0.080 40.779 40.800 0.099 0.000 0.966 107 D HN -0.061 nan 8.370 nan 0.000 0.476 108 V N 1.475 121.405 119.914 0.027 0.000 2.261 108 V HA -0.229 3.892 4.120 0.000 0.000 0.246 108 V C 2.569 178.630 176.094 -0.055 0.000 1.047 108 V CA 1.531 63.819 62.300 -0.019 0.000 1.015 108 V CB -0.333 31.509 31.823 0.032 0.000 0.642 108 V HN 0.121 nan 8.190 nan 0.000 0.446 109 R N 1.165 121.627 120.500 -0.062 0.000 2.080 109 R HA -0.150 4.190 4.340 0.000 0.000 0.236 109 R C 1.837 178.100 176.300 -0.061 0.000 1.137 109 R CA 1.859 57.911 56.100 -0.080 0.000 0.943 109 R CB -0.647 29.584 30.300 -0.114 0.000 0.846 109 R HN 0.806 nan 8.270 nan 0.000 0.431 110 N N 1.439 120.109 118.700 -0.049 0.000 2.370 110 N HA -0.020 4.720 4.740 0.000 0.000 0.198 110 N C -0.150 175.335 175.510 -0.042 0.000 1.156 110 N CA 0.081 53.107 53.050 -0.039 0.000 0.839 110 N CB 0.127 38.596 38.487 -0.029 0.000 0.989 110 N HN 0.129 nan 8.380 nan 0.000 0.468 111 L N 0.723 121.914 121.223 -0.054 0.000 3.608 111 L HA -0.231 4.109 4.340 0.000 0.000 0.422 111 L C 0.349 177.181 176.870 -0.062 0.000 1.260 111 L CA 0.236 55.037 54.840 -0.065 0.000 0.889 111 L CB -2.743 39.281 42.059 -0.058 0.000 1.821 111 L HN 0.405 nan 8.230 nan 0.000 0.884 112 S N -1.194 114.469 115.700 -0.062 0.000 2.573 112 S HA 0.294 4.764 4.470 0.000 0.000 0.277 112 S C 1.488 176.043 174.600 -0.075 0.000 1.346 112 S CA -0.069 58.099 58.200 -0.054 0.000 1.034 112 S CB 1.593 64.770 63.200 -0.038 0.000 0.879 112 S HN 0.501 nan 8.310 nan 0.000 0.528 113 S N 1.886 117.557 115.700 -0.049 0.000 2.447 113 S HA -0.100 4.370 4.470 0.000 0.000 0.233 113 S C 1.633 176.198 174.600 -0.057 0.000 1.006 113 S CA 0.764 58.939 58.200 -0.042 0.000 0.957 113 S CB -0.483 62.705 63.200 -0.020 0.000 0.773 113 S HN 0.819 nan 8.310 nan 0.000 0.507 114 K N 1.783 122.144 120.400 -0.064 0.000 2.009 114 K HA -0.059 4.261 4.320 0.000 0.000 0.210 114 K C 2.403 178.850 176.600 -0.255 0.000 1.049 114 K CA 1.310 57.554 56.287 -0.072 0.000 0.929 114 K CB -0.625 31.872 32.500 -0.004 0.000 0.714 114 K HN 0.423 nan 8.250 nan 0.000 0.440 115 A N 0.554 123.093 122.820 -0.467 0.000 1.858 115 A HA -0.127 4.194 4.320 0.000 0.000 0.216 115 A C 2.269 179.549 177.584 -0.506 0.000 1.190 115 A CA 1.766 53.208 52.037 -0.992 0.000 0.617 115 A CB -0.788 17.794 19.000 -0.697 0.000 0.827 115 A HN 0.184 nan 8.150 nan 0.000 0.443 116 V N 0.879 120.635 119.914 -0.263 0.000 2.332 116 V HA -0.322 3.798 4.120 0.000 0.000 0.248 116 V C 2.152 178.222 176.094 -0.039 0.000 1.055 116 V CA 2.394 64.601 62.300 -0.156 0.000 1.038 116 V CB -1.228 30.551 31.823 -0.073 0.000 0.651 116 V HN 0.666 nan 8.190 nan 0.000 0.450 117 N N -1.139 117.563 118.700 0.003 0.000 2.188 117 N HA -0.190 4.550 4.740 0.000 0.000 0.184 117 N C 1.976 177.523 175.510 0.061 0.000 1.018 117 N CA 1.040 54.136 53.050 0.078 0.000 0.858 117 N CB -0.253 38.259 38.487 0.042 0.000 0.989 117 N HN 0.588 nan 8.380 nan 0.000 0.426 118 H N 1.495 120.515 119.070 -0.083 0.000 2.326 118 H HA -0.029 4.527 4.556 0.000 0.000 0.301 118 H C 2.062 177.362 175.328 -0.046 0.000 1.081 118 H CA 1.225 57.240 56.048 -0.055 0.000 1.334 118 H CB -0.034 29.745 29.762 0.028 0.000 1.385 118 H HN 0.170 nan 8.280 nan 0.000 0.504 119 I N 0.645 121.145 120.570 -0.117 0.000 2.194 119 I HA -0.346 3.824 4.170 0.000 0.000 0.246 119 I C 2.672 178.694 176.117 -0.158 0.000 1.093 119 I CA 1.355 62.560 61.300 -0.158 0.000 1.355 119 I CB -0.486 37.396 38.000 -0.197 0.000 1.046 119 I HN 0.377 nan 8.210 nan 0.000 0.413 120 H N 0.311 119.335 119.070 -0.076 0.000 2.353 120 H HA -0.129 4.427 4.556 0.000 0.000 0.300 120 H C 2.622 177.949 175.328 -0.002 0.000 1.090 120 H CA 1.949 57.984 56.048 -0.022 0.000 1.327 120 H CB -0.302 29.436 29.762 -0.041 0.000 1.383 120 H HN 0.432 nan 8.280 nan 0.000 0.508 121 S N 0.316 116.028 115.700 0.020 0.000 2.402 121 S HA -0.076 4.394 4.470 0.000 0.000 0.229 121 S C 2.360 176.885 174.600 -0.125 0.000 1.021 121 S CA 1.107 59.270 58.200 -0.063 0.000 0.974 121 S CB -0.794 62.334 63.200 -0.120 0.000 0.800 121 S HN 0.094 nan 8.310 nan 0.000 0.484 122 V N 0.868 120.651 119.914 -0.218 0.000 2.307 122 V HA -0.125 3.996 4.120 0.000 0.000 0.245 122 V C 2.253 178.341 176.094 -0.011 0.000 1.045 122 V CA 1.781 63.977 62.300 -0.174 0.000 1.024 122 V CB -1.138 30.561 31.823 -0.206 0.000 0.651 122 V HN 0.705 nan 8.190 nan 0.000 0.449 123 W N 1.506 122.733 121.300 -0.121 0.000 2.335 123 W HA -0.258 4.402 4.660 0.000 0.000 0.311 123 W C 2.570 179.060 176.519 -0.048 0.000 1.213 123 W CA 2.411 59.715 57.345 -0.070 0.000 1.274 123 W CB -0.149 29.281 29.460 -0.050 0.000 1.148 123 W HN 0.246 nan 8.180 nan 0.000 0.498 124 K N 0.574 121.038 120.400 0.107 0.000 2.063 124 K HA -0.285 4.035 4.320 0.000 0.000 0.208 124 K C 1.760 178.303 176.600 -0.095 0.000 1.048 124 K CA 2.353 58.642 56.287 0.002 0.000 0.928 124 K CB -0.640 31.892 32.500 0.053 0.000 0.713 124 K HN 0.040 nan 8.250 nan 0.000 0.442 125 D N 0.131 120.475 120.400 -0.092 0.000 2.144 125 D HA -0.149 4.491 4.640 0.000 0.000 0.199 125 D C 1.967 178.176 176.300 -0.151 0.000 0.984 125 D CA 1.014 54.951 54.000 -0.106 0.000 0.834 125 D CB 0.062 40.805 40.800 -0.095 0.000 0.955 125 D HN 0.219 nan 8.370 nan 0.000 0.465 126 L N -0.019 121.073 121.223 -0.218 0.000 2.046 126 L HA -0.161 4.179 4.340 0.000 0.000 0.208 126 L C 2.510 179.190 176.870 -0.316 0.000 1.077 126 L CA 0.777 55.443 54.840 -0.289 0.000 0.747 126 L CB -0.446 41.368 42.059 -0.408 0.000 0.896 126 L HN 0.242 nan 8.230 nan 0.000 0.432 127 L N -0.715 120.278 121.223 -0.383 0.000 2.083 127 L HA -0.196 4.144 4.340 0.000 0.000 0.209 127 L C 2.226 178.995 176.870 -0.168 0.000 1.083 127 L CA 1.314 55.976 54.840 -0.296 0.000 0.752 127 L CB -0.434 41.454 42.059 -0.285 0.000 0.899 127 L HN 0.316 nan 8.230 nan 0.000 0.433 128 E N -1.194 118.924 120.200 -0.137 0.000 2.340 128 E HA -0.044 4.307 4.350 0.000 0.000 0.194 128 E C 0.214 176.767 176.600 -0.078 0.000 0.996 128 E CA 0.113 56.460 56.400 -0.088 0.000 0.869 128 E CB 0.432 30.092 29.700 -0.067 0.000 0.835 128 E HN 0.195 nan 8.360 nan 0.000 0.493 129 D N 0.064 120.409 120.400 -0.092 0.000 2.593 129 D HA 0.052 4.692 4.640 0.000 0.000 0.251 129 D C -0.086 176.163 176.300 -0.085 0.000 1.140 129 D CA -0.267 53.688 54.000 -0.074 0.000 0.855 129 D CB 1.565 42.327 40.800 -0.064 0.000 1.267 129 D HN -0.039 nan 8.370 nan 0.000 0.532 130 T N 0.318 114.830 114.554 -0.069 0.000 3.174 130 T HA 0.203 4.553 4.350 0.000 0.000 0.269 130 T C 1.206 175.876 174.700 -0.049 0.000 1.017 130 T CA 0.392 62.451 62.100 -0.068 0.000 0.899 130 T CB -0.178 68.654 68.868 -0.061 0.000 1.077 130 T HN 0.202 nan 8.240 nan 0.000 0.552 131 V N -2.683 117.206 119.914 -0.041 0.000 3.250 131 V HA 0.359 4.479 4.120 0.000 0.000 0.240 131 V C 0.724 176.807 176.094 -0.017 0.000 1.275 131 V CA -0.035 62.251 62.300 -0.025 0.000 1.206 131 V CB -0.475 31.337 31.823 -0.019 0.000 0.976 131 V HN 0.299 nan 8.190 nan 0.000 0.467 132 T N 4.531 119.072 114.554 -0.021 0.000 2.769 132 T HA 0.336 4.687 4.350 0.000 0.000 0.293 132 T C -2.509 172.188 174.700 -0.006 0.000 0.931 132 T CA -0.392 61.704 62.100 -0.007 0.000 1.139 132 T CB 0.601 69.464 68.868 -0.008 0.000 0.881 132 T HN 0.342 nan 8.240 nan 0.000 0.532 133 P HA 0.131 nan 4.420 nan 0.000 0.264 133 P C -0.197 177.103 177.300 -0.001 0.000 1.193 133 P CA -0.036 63.074 63.100 0.017 0.000 0.763 133 P CB 0.299 32.046 31.700 0.078 0.000 0.810 134 I N 2.694 123.247 120.570 -0.028 0.000 2.395 134 I HA 0.121 4.291 4.170 0.000 0.000 0.289 134 I C 0.974 177.078 176.117 -0.022 0.000 1.023 134 I CA -0.388 60.900 61.300 -0.020 0.000 1.350 134 I CB 0.674 38.652 38.000 -0.038 0.000 1.409 134 I HN 0.317 nan 8.210 nan 0.000 0.507 135 D N 4.471 124.873 120.400 0.004 0.000 2.423 135 D HA 0.167 4.807 4.640 0.000 0.000 0.238 135 D C -0.341 175.932 176.300 -0.046 0.000 1.142 135 D CA 0.327 54.317 54.000 -0.016 0.000 0.884 135 D CB 0.784 41.590 40.800 0.010 0.000 1.199 135 D HN 0.609 nan 8.370 nan 0.000 0.438 136 T N -0.759 113.738 114.554 -0.095 0.000 2.903 136 T HA 0.583 4.933 4.350 0.000 0.000 0.299 136 T C -0.430 174.122 174.700 -0.248 0.000 1.093 136 T CA -0.987 61.014 62.100 -0.164 0.000 1.002 136 T CB 1.502 70.294 68.868 -0.126 0.000 1.127 136 T HN 0.205 nan 8.240 nan 0.000 0.488 137 T N 2.493 116.742 114.554 -0.508 0.000 2.799 137 T HA 0.561 4.911 4.350 0.000 0.000 0.286 137 T C -0.231 174.182 174.700 -0.478 0.000 0.973 137 T CA -0.576 61.189 62.100 -0.558 0.000 1.035 137 T CB 0.674 69.028 68.868 -0.857 0.000 0.932 137 T HN 0.723 nan 8.240 nan 0.000 0.469 138 I N 4.267 124.736 120.570 -0.167 0.000 2.377 138 I HA 0.508 4.678 4.170 0.000 0.000 0.293 138 I C -0.817 175.333 176.117 0.056 0.000 0.987 138 I CA -0.712 60.586 61.300 -0.003 0.000 1.185 138 I CB 0.577 38.630 38.000 0.089 0.000 1.341 138 I HN 0.415 nan 8.210 nan 0.000 0.455 139 M N 6.209 125.899 119.600 0.150 0.000 2.658 139 M HA 0.535 5.015 4.480 0.000 0.000 0.295 139 M C -0.669 175.704 176.300 0.122 0.000 1.248 139 M CA -0.660 54.736 55.300 0.159 0.000 0.843 139 M CB 1.829 34.591 32.600 0.270 0.000 1.749 139 M HN 0.580 nan 8.290 nan 0.000 0.464 140 A N 1.686 124.556 122.820 0.084 0.000 2.290 140 A HA 0.538 4.858 4.320 0.000 0.000 0.310 140 A C -0.193 177.432 177.584 0.069 0.000 1.202 140 A CA -0.575 51.502 52.037 0.066 0.000 0.837 140 A CB 0.356 19.381 19.000 0.041 0.000 1.139 140 A HN 0.757 nan 8.150 nan 0.000 0.509 141 K N 1.797 122.239 120.400 0.070 0.000 2.382 141 K HA 0.085 4.405 4.320 0.000 0.000 0.275 141 K C -0.598 176.015 176.600 0.022 0.000 1.009 141 K CA 0.256 56.571 56.287 0.046 0.000 0.970 141 K CB 0.446 32.980 32.500 0.056 0.000 0.934 141 K HN 0.758 nan 8.250 nan 0.000 0.479 142 N N 2.828 121.512 118.700 -0.025 0.000 2.589 142 N HA 0.091 4.832 4.740 0.000 0.000 0.232 142 N C -1.186 174.205 175.510 -0.199 0.000 1.015 142 N CA -0.319 52.679 53.050 -0.087 0.000 0.931 142 N CB 0.926 39.358 38.487 -0.091 0.000 1.150 142 N HN 0.399 nan 8.380 nan 0.000 0.512 143 E N 0.821 120.894 120.200 -0.212 0.000 2.277 143 E HA 0.485 4.836 4.350 0.000 0.000 0.266 143 E C -0.818 175.374 176.600 -0.680 0.000 0.901 143 E CA -1.015 55.134 56.400 -0.417 0.000 0.782 143 E CB 2.495 32.007 29.700 -0.314 0.000 1.228 143 E HN 0.070 nan 8.360 nan 0.000 0.424 144 V N 2.815 122.167 119.914 -0.936 0.000 2.483 144 V HA 0.508 4.628 4.120 0.000 0.000 0.295 144 V C -0.868 174.545 176.094 -1.135 0.000 1.035 144 V CA -0.324 61.443 62.300 -0.889 0.000 0.896 144 V CB 0.385 31.816 31.823 -0.654 0.000 0.986 144 V HN 0.516 nan 8.190 nan 0.000 0.447 145 F N 1.972 121.582 119.950 -0.566 0.000 2.692 145 F HA 0.600 5.127 4.527 0.000 0.000 0.320 145 F C -0.033 175.591 175.800 -0.293 0.000 1.123 145 F CA -0.765 56.981 58.000 -0.424 0.000 0.961 145 F CB 1.302 40.038 39.000 -0.440 0.000 1.383 145 F HN 0.525 nan 8.300 nan 0.000 0.483 146 C N 2.777 122.191 119.300 0.189 0.000 2.341 146 C HA 0.785 5.246 4.460 0.000 0.000 0.338 146 C C 0.014 175.233 174.990 0.382 0.000 1.257 146 C CA -0.748 58.418 59.018 0.248 0.000 1.883 146 C CB -0.103 27.729 27.740 0.153 0.000 2.334 146 C HN 0.731 nan 8.230 nan 0.000 0.524 147 V N 5.090 125.256 119.914 0.420 0.000 2.788 147 V HA 0.267 4.387 4.120 0.000 0.000 0.307 147 V C -0.207 175.971 176.094 0.141 0.000 1.069 147 V CA 0.366 62.822 62.300 0.260 0.000 1.173 147 V CB 0.156 32.044 31.823 0.107 0.000 0.925 147 V HN 1.056 nan 8.190 nan 0.000 0.492 155 K N 3.207 123.623 120.400 0.027 0.000 2.276 155 K HA 0.264 4.585 4.320 0.000 0.000 0.283 155 K C -2.059 174.569 176.600 0.048 0.000 1.044 155 K CA -1.527 54.736 56.287 -0.039 0.000 0.944 155 K CB 0.500 32.837 32.500 -0.271 0.000 1.012 155 K HN 0.242 nan 8.250 nan 0.000 0.472 156 P HA -0.020 nan 4.420 nan 0.000 0.272 156 P C -0.686 176.657 177.300 0.072 0.000 1.240 156 P CA -0.408 62.717 63.100 0.041 0.000 0.791 156 P CB 0.510 32.215 31.700 0.009 0.000 0.978 157 A N 2.901 125.771 122.820 0.082 0.000 2.540 157 A HA 0.031 4.351 4.320 0.000 0.000 0.239 157 A C 0.739 178.371 177.584 0.081 0.000 1.061 157 A CA 0.061 52.156 52.037 0.095 0.000 0.758 157 A CB -0.393 18.649 19.000 0.070 0.000 0.991 157 A HN 0.419 nan 8.150 nan 0.000 0.502 158 R N 0.940 121.505 120.500 0.108 0.000 2.641 158 R HA 0.371 4.712 4.340 0.000 0.000 0.269 158 R C -0.553 175.804 176.300 0.095 0.000 1.074 158 R CA -0.194 55.969 56.100 0.106 0.000 1.133 158 R CB 0.357 30.736 30.300 0.131 0.000 1.029 158 R HN 0.674 nan 8.270 nan 0.000 0.488 159 L N 2.523 123.807 121.223 0.101 0.000 2.343 159 L HA 0.518 4.858 4.340 0.000 0.000 0.275 159 L C -0.121 176.840 176.870 0.152 0.000 1.056 159 L CA -0.814 54.092 54.840 0.110 0.000 0.804 159 L CB 1.097 43.210 42.059 0.089 0.000 1.203 159 L HN 0.462 nan 8.230 nan 0.000 0.440 160 I N 2.127 122.806 120.570 0.181 0.000 2.465 160 I HA 0.485 4.656 4.170 0.000 0.000 0.291 160 I C -0.989 175.322 176.117 0.322 0.000 1.014 160 I CA -0.319 61.127 61.300 0.242 0.000 1.093 160 I CB 1.892 40.021 38.000 0.216 0.000 1.267 160 I HN 0.201 nan 8.210 nan 0.000 0.431 161 V N 8.697 128.795 119.914 0.307 0.000 2.444 161 V HA 0.591 4.711 4.120 0.000 0.000 0.294 161 V C -0.861 175.404 176.094 0.285 0.000 1.022 161 V CA -0.483 61.947 62.300 0.216 0.000 0.850 161 V CB 1.121 33.045 31.823 0.169 0.000 0.992 161 V HN 0.583 nan 8.190 nan 0.000 0.426 162 F N 5.030 125.025 119.950 0.074 0.000 2.619 162 F HA 0.939 5.466 4.527 0.000 0.000 0.308 162 F C -3.079 172.759 175.800 0.063 0.000 1.097 162 F CA -2.712 55.330 58.000 0.071 0.000 0.953 162 F CB 1.722 40.757 39.000 0.057 0.000 1.287 162 F HN 0.295 nan 8.300 nan 0.000 0.446 163 P HA 0.195 nan 4.420 nan 0.000 0.281 163 P C -1.034 176.382 177.300 0.193 0.000 1.281 163 P CA -0.186 62.976 63.100 0.104 0.000 0.811 163 P CB 1.161 32.929 31.700 0.113 0.000 1.154 164 D N -0.780 119.718 120.400 0.163 0.000 2.400 164 D HA -0.061 4.579 4.640 0.000 0.000 0.238 164 D C 1.375 177.806 176.300 0.218 0.000 1.157 164 D CA -0.262 53.863 54.000 0.207 0.000 0.889 164 D CB 0.260 41.231 40.800 0.285 0.000 1.199 164 D HN 0.097 nan 8.370 nan 0.000 0.436 165 L N 3.616 124.946 121.223 0.179 0.000 2.051 165 L HA -0.079 4.262 4.340 0.000 0.000 0.214 165 L C 2.040 179.054 176.870 0.240 0.000 1.076 165 L CA 2.634 57.569 54.840 0.159 0.000 0.758 165 L CB -1.114 40.990 42.059 0.075 0.000 0.890 165 L HN 0.677 nan 8.230 nan 0.000 0.433 166 G N -1.470 107.543 108.800 0.355 0.000 2.418 166 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 166 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 166 G C 1.538 176.554 174.900 0.194 0.000 1.158 166 G CA 1.037 46.364 45.100 0.380 0.000 0.771 166 G HN 0.363 nan 8.290 nan 0.000 0.545 167 V N 0.768 120.790 119.914 0.180 0.000 2.358 167 V HA -0.160 3.961 4.120 0.000 0.000 0.246 167 V C 2.922 179.097 176.094 0.134 0.000 1.047 167 V CA 1.865 64.242 62.300 0.127 0.000 1.035 167 V CB -0.463 31.425 31.823 0.109 0.000 0.658 167 V HN 0.327 nan 8.190 nan 0.000 0.452 168 R N -0.236 120.350 120.500 0.145 0.000 2.091 168 R HA -0.127 4.213 4.340 0.000 0.000 0.238 168 R C 2.232 178.590 176.300 0.096 0.000 1.136 168 R CA 1.503 57.680 56.100 0.127 0.000 0.959 168 R CB -0.654 29.712 30.300 0.110 0.000 0.856 168 R HN 0.433 nan 8.270 nan 0.000 0.437 169 V N 0.487 120.450 119.914 0.081 0.000 2.343 169 V HA -0.289 3.831 4.120 0.000 0.000 0.247 169 V C 2.509 178.626 176.094 0.037 0.000 1.051 169 V CA 1.552 63.868 62.300 0.027 0.000 1.036 169 V CB -0.498 31.327 31.823 0.003 0.000 0.654 169 V HN 0.444 nan 8.190 nan 0.000 0.451 170 C N -0.109 119.256 119.300 0.108 0.000 2.425 170 C HA -0.134 4.326 4.460 0.000 0.000 0.277 170 C C 2.666 177.823 174.990 0.280 0.000 1.280 170 C CA 0.826 59.989 59.018 0.243 0.000 1.744 170 C CB -1.004 26.939 27.740 0.339 0.000 1.989 170 C HN 0.621 nan 8.230 nan 0.000 0.491 171 E N 0.875 121.194 120.200 0.199 0.000 2.058 171 E HA -0.235 4.115 4.350 0.000 0.000 0.194 171 E C 2.149 178.864 176.600 0.191 0.000 0.997 171 E CA 1.259 57.786 56.400 0.211 0.000 0.801 171 E CB -0.152 29.680 29.700 0.221 0.000 0.746 171 E HN 0.636 nan 8.360 nan 0.000 0.450 172 K N 0.370 120.851 120.400 0.136 0.000 2.026 172 K HA -0.126 4.194 4.320 0.000 0.000 0.208 172 K C 2.225 178.882 176.600 0.096 0.000 1.048 172 K CA 1.454 57.810 56.287 0.114 0.000 0.929 172 K CB -0.139 32.352 32.500 -0.014 0.000 0.713 172 K HN 0.086 nan 8.250 nan 0.000 0.439 173 M N 0.371 119.981 119.600 0.016 0.000 2.073 173 M HA -0.246 4.234 4.480 0.000 0.000 0.258 173 M C 2.443 178.783 176.300 0.068 0.000 1.070 173 M CA 2.028 57.276 55.300 -0.086 0.000 1.103 173 M CB -0.438 31.921 32.600 -0.402 0.000 1.321 173 M HN 0.262 nan 8.290 nan 0.000 0.405 174 A N -0.722 122.256 122.820 0.264 0.000 1.929 174 A HA 0.010 4.331 4.320 0.000 0.000 0.216 174 A C 1.883 179.564 177.584 0.161 0.000 1.176 174 A CA 1.311 53.537 52.037 0.315 0.000 0.628 174 A CB -0.251 18.963 19.000 0.357 0.000 0.816 174 A HN 0.511 nan 8.150 nan 0.000 0.444 175 L N -3.303 118.001 121.223 0.135 0.000 3.039 175 L HA 0.196 4.536 4.340 0.000 0.000 0.269 175 L C 1.793 178.692 176.870 0.048 0.000 1.169 175 L CA 0.009 54.870 54.840 0.035 0.000 0.986 175 L CB 0.136 42.186 42.059 -0.015 0.000 1.377 175 L HN 0.449 nan 8.230 nan 0.000 0.575 176 Y N 1.375 121.688 120.300 0.021 0.000 2.128 176 Y HA -0.329 4.222 4.550 0.000 0.000 0.284 176 Y C 2.193 178.124 175.900 0.053 0.000 1.154 176 Y CA 2.285 60.415 58.100 0.050 0.000 1.149 176 Y CB 0.106 38.586 38.460 0.034 0.000 0.976 176 Y HN 0.222 nan 8.280 nan 0.000 0.505 177 D N -0.730 119.693 120.400 0.040 0.000 2.117 177 D HA -0.161 4.479 4.640 0.000 0.000 0.198 177 D C 2.226 178.461 176.300 -0.109 0.000 0.982 177 D CA 1.419 55.394 54.000 -0.043 0.000 0.828 177 D CB -0.213 40.612 40.800 0.042 0.000 0.967 177 D HN 0.263 nan 8.370 nan 0.000 0.464 178 V N 0.537 120.391 119.914 -0.099 0.000 2.261 178 V HA -0.234 3.886 4.120 0.000 0.000 0.246 178 V C 2.690 178.671 176.094 -0.189 0.000 1.047 178 V CA 1.902 64.120 62.300 -0.137 0.000 1.015 178 V CB -0.762 30.949 31.823 -0.186 0.000 0.642 178 V HN 0.329 nan 8.190 nan 0.000 0.446 179 V N -2.436 117.344 119.914 -0.224 0.000 2.970 179 V HA -0.075 4.045 4.120 0.000 0.000 0.260 179 V C 2.020 177.958 176.094 -0.260 0.000 1.100 179 V CA 1.985 64.147 62.300 -0.230 0.000 1.122 179 V CB -0.361 31.348 31.823 -0.191 0.000 0.721 179 V HN 0.457 nan 8.190 nan 0.000 0.483 180 S N 1.109 116.650 115.700 -0.265 0.000 2.458 180 S HA -0.037 4.433 4.470 0.000 0.000 0.223 180 S C 1.932 176.436 174.600 -0.160 0.000 1.019 180 S CA 1.462 59.529 58.200 -0.222 0.000 0.937 180 S CB 0.019 63.032 63.200 -0.312 0.000 0.788 180 S HN 0.941 nan 8.310 nan 0.000 0.511 181 T N -0.773 113.681 114.554 -0.166 0.000 2.987 181 T HA 0.288 4.639 4.350 0.000 0.000 0.248 181 T C 1.678 176.274 174.700 -0.174 0.000 0.997 181 T CA -0.116 61.903 62.100 -0.135 0.000 1.013 181 T CB -0.534 68.281 68.868 -0.088 0.000 1.077 181 T HN 0.213 nan 8.240 nan 0.000 0.483 182 L N 2.000 123.115 121.223 -0.180 0.000 2.046 182 L HA 0.136 4.476 4.340 0.000 0.000 0.208 182 L C -0.880 175.820 176.870 -0.283 0.000 1.077 182 L CA 1.365 56.103 54.840 -0.170 0.000 0.747 182 L CB -0.758 41.249 42.059 -0.088 0.000 0.896 182 L HN 0.155 nan 8.230 nan 0.000 0.432 183 P HA -0.207 nan 4.420 nan 0.000 0.216 183 P C 1.340 178.168 177.300 -0.787 0.000 1.153 183 P CA 1.179 63.834 63.100 -0.741 0.000 0.848 183 P CB -0.164 30.768 31.700 -1.280 0.000 0.787 184 Q N 0.105 119.490 119.800 -0.693 0.000 2.119 184 Q HA -0.098 4.243 4.340 0.000 0.000 0.201 184 Q C 1.974 177.839 176.000 -0.225 0.000 0.972 184 Q CA 1.428 57.032 55.803 -0.331 0.000 0.847 184 Q CB -0.734 27.919 28.738 -0.141 0.000 0.903 184 Q HN 0.069 nan 8.270 nan 0.000 0.433 185 V N 0.160 119.949 119.914 -0.207 0.000 2.295 185 V HA -0.220 3.900 4.120 0.000 0.000 0.246 185 V C 2.538 178.540 176.094 -0.152 0.000 1.049 185 V CA 1.496 63.711 62.300 -0.142 0.000 1.024 185 V CB -0.511 31.246 31.823 -0.109 0.000 0.648 185 V HN 0.138 nan 8.190 nan 0.000 0.447 186 V N -0.786 119.004 119.914 -0.207 0.000 2.358 186 V HA -0.198 3.923 4.120 0.000 0.000 0.246 186 V C 2.016 177.935 176.094 -0.291 0.000 1.047 186 V CA 2.191 64.362 62.300 -0.214 0.000 1.035 186 V CB -0.419 31.268 31.823 -0.228 0.000 0.658 186 V HN 0.484 nan 8.190 nan 0.000 0.452 187 M N -1.444 117.923 119.600 -0.389 0.000 2.308 187 M HA 0.375 4.855 4.480 0.000 0.000 0.269 187 M C 1.408 177.585 176.300 -0.207 0.000 1.040 187 M CA 0.685 55.675 55.300 -0.518 0.000 1.024 187 M CB 0.682 32.831 32.600 -0.751 0.000 1.465 187 M HN 0.440 nan 8.290 nan 0.000 0.517 188 G N 1.720 110.433 108.800 -0.144 0.000 2.614 188 G HA2 -0.399 3.561 3.960 0.000 0.000 0.303 188 G HA3 -0.399 3.561 3.960 0.000 0.000 0.303 188 G C 0.843 175.700 174.900 -0.072 0.000 1.270 188 G CA 0.896 45.954 45.100 -0.070 0.000 0.988 188 G HN 0.534 nan 8.290 nan 0.000 0.551 189 S N -0.732 114.947 115.700 -0.035 0.000 2.469 189 S HA 0.026 4.497 4.470 0.000 0.000 0.238 189 S C 2.223 176.675 174.600 -0.246 0.000 0.998 189 S CA 2.001 60.128 58.200 -0.123 0.000 0.957 189 S CB -0.152 63.063 63.200 0.024 0.000 0.764 189 S HN 0.985 nan 8.310 nan 0.000 0.514 190 S N 0.234 115.914 115.700 -0.034 0.000 2.481 190 S HA 0.090 4.560 4.470 0.000 0.000 0.231 190 S C 0.278 174.866 174.600 -0.020 0.000 0.996 190 S CA 0.017 58.249 58.200 0.053 0.000 0.942 190 S CB -0.426 62.924 63.200 0.250 0.000 0.768 190 S HN 0.700 nan 8.310 nan 0.000 0.520 191 Y N 3.030 123.178 120.300 -0.254 0.000 2.584 191 Y HA 0.419 4.969 4.550 0.000 0.000 0.351 191 Y C 1.282 176.939 175.900 -0.404 0.000 1.030 191 Y CA -1.369 56.547 58.100 -0.305 0.000 1.332 191 Y CB -0.077 38.206 38.460 -0.295 0.000 1.148 191 Y HN 0.060 nan 8.280 nan 0.000 0.528 192 G N 4.458 112.799 108.800 -0.765 0.000 2.422 192 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 192 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 192 G C 1.067 175.440 174.900 -0.877 0.000 1.140 192 G CA 0.311 44.988 45.100 -0.705 0.000 0.775 192 G HN 0.633 nan 8.290 nan 0.000 0.545 193 F N 1.250 120.486 119.950 -1.189 0.000 2.748 193 F HA 0.057 4.584 4.527 0.000 0.000 0.299 193 F C 2.788 178.364 175.800 -0.374 0.000 1.154 193 F CA 0.724 58.162 58.000 -0.938 0.000 1.446 193 F CB -0.105 38.323 39.000 -0.952 0.000 1.112 193 F HN 0.370 nan 8.300 nan 0.000 0.584 194 Q N -0.592 118.960 119.800 -0.414 0.000 2.472 194 Q HA -0.099 4.242 4.340 0.000 0.000 0.208 194 Q C -0.642 175.244 176.000 -0.191 0.000 0.958 194 Q CA 0.793 56.458 55.803 -0.229 0.000 0.932 194 Q CB -0.291 28.225 28.738 -0.371 0.000 1.007 194 Q HN 0.285 nan 8.270 nan 0.000 0.508 195 Y N 1.683 122.018 120.300 0.058 0.000 2.360 195 Y HA 0.303 4.853 4.550 0.000 0.000 0.337 195 Y C 0.566 176.351 175.900 -0.192 0.000 1.039 195 Y CA -1.381 56.691 58.100 -0.047 0.000 1.109 195 Y CB 1.529 39.919 38.460 -0.117 0.000 1.201 195 Y HN 0.103 nan 8.280 nan 0.000 0.458 196 S N 2.698 118.145 115.700 -0.423 0.000 2.596 196 S HA 0.167 4.637 4.470 0.000 0.000 0.260 196 S C -1.951 172.328 174.600 -0.535 0.000 1.336 196 S CA -0.937 56.530 58.200 -1.221 0.000 0.993 196 S CB 0.973 63.553 63.200 -1.033 0.000 0.923 196 S HN 0.445 nan 8.310 nan 0.000 0.567 197 P HA -0.012 nan 4.420 nan 0.000 0.216 197 P C 1.659 178.878 177.300 -0.135 0.000 1.150 197 P CA 1.736 64.715 63.100 -0.203 0.000 0.843 197 P CB -0.508 31.117 31.700 -0.126 0.000 0.787 198 G N -0.415 108.275 108.800 -0.184 0.000 2.402 198 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 198 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 198 G C 1.505 176.340 174.900 -0.108 0.000 1.162 198 G CA 0.455 45.496 45.100 -0.098 0.000 0.777 198 G HN 0.301 nan 8.290 nan 0.000 0.539 199 Q N -0.453 119.263 119.800 -0.140 0.000 2.167 199 Q HA 0.018 4.358 4.340 0.000 0.000 0.202 199 Q C 2.555 178.375 176.000 -0.299 0.000 0.970 199 Q CA 0.800 56.528 55.803 -0.125 0.000 0.855 199 Q CB -0.105 28.647 28.738 0.023 0.000 0.911 199 Q HN 0.443 nan 8.270 nan 0.000 0.438 200 R N 0.422 120.780 120.500 -0.236 0.000 2.075 200 R HA -0.128 4.212 4.340 0.000 0.000 0.232 200 R C 2.077 178.270 176.300 -0.179 0.000 1.126 200 R CA 1.155 57.093 56.100 -0.269 0.000 0.963 200 R CB -0.118 30.137 30.300 -0.075 0.000 0.858 200 R HN 0.094 nan 8.270 nan 0.000 0.435 201 V N 1.472 121.311 119.914 -0.125 0.000 2.255 201 V HA -0.273 3.848 4.120 0.000 0.000 0.247 201 V C 2.380 178.390 176.094 -0.140 0.000 1.051 201 V CA 2.324 64.557 62.300 -0.113 0.000 1.018 201 V CB -0.655 31.141 31.823 -0.045 0.000 0.641 201 V HN 0.512 nan 8.190 nan 0.000 0.445 202 E N -0.372 119.761 120.200 -0.111 0.000 2.070 202 E HA -0.307 4.044 4.350 0.000 0.000 0.197 202 E C 2.120 178.656 176.600 -0.108 0.000 1.004 202 E CA 2.011 58.355 56.400 -0.093 0.000 0.805 202 E CB -0.278 29.387 29.700 -0.058 0.000 0.744 202 E HN 0.539 nan 8.360 nan 0.000 0.451 203 F N 1.048 120.807 119.950 -0.318 0.000 2.134 203 F HA -0.142 4.385 4.527 0.000 0.000 0.299 203 F C 1.932 177.603 175.800 -0.216 0.000 1.097 203 F CA 1.347 59.155 58.000 -0.320 0.000 1.264 203 F CB -0.201 38.435 39.000 -0.606 0.000 1.001 203 F HN 0.020 nan 8.300 nan 0.000 0.479 204 L N -0.923 120.151 121.223 -0.248 0.000 2.027 204 L HA -0.212 4.128 4.340 0.000 0.000 0.206 204 L C 2.404 179.111 176.870 -0.271 0.000 1.074 204 L CA 1.039 55.711 54.840 -0.280 0.000 0.745 204 L CB -0.838 41.105 42.059 -0.193 0.000 0.898 204 L HN -0.016 nan 8.230 nan 0.000 0.433 205 V N 0.162 119.903 119.914 -0.289 0.000 2.261 205 V HA -0.281 3.839 4.120 0.000 0.000 0.246 205 V C 2.221 178.207 176.094 -0.179 0.000 1.047 205 V CA 1.929 64.043 62.300 -0.310 0.000 1.015 205 V CB -0.669 30.860 31.823 -0.489 0.000 0.642 205 V HN 0.486 nan 8.190 nan 0.000 0.446 206 N N 0.002 118.587 118.700 -0.191 0.000 2.166 206 N HA -0.136 4.604 4.740 0.000 0.000 0.186 206 N C 1.878 177.276 175.510 -0.187 0.000 1.019 206 N CA 1.903 54.862 53.050 -0.152 0.000 0.856 206 N CB -0.629 37.784 38.487 -0.123 0.000 0.993 206 N HN 0.480 nan 8.380 nan 0.000 0.426 207 T N 0.353 114.716 114.554 -0.319 0.000 2.737 207 T HA -0.131 4.220 4.350 0.000 0.000 0.265 207 T C 1.506 176.124 174.700 -0.136 0.000 1.038 207 T CA 0.590 62.498 62.100 -0.320 0.000 1.144 207 T CB -0.260 68.279 68.868 -0.547 0.000 0.866 207 T HN 0.416 nan 8.240 nan 0.000 0.434 208 W N 2.303 123.440 121.300 -0.271 0.000 2.335 208 W HA -0.146 4.515 4.660 0.000 0.000 0.311 208 W C 1.820 178.251 176.519 -0.147 0.000 1.213 208 W CA 1.344 58.571 57.345 -0.196 0.000 1.274 208 W CB -0.156 29.180 29.460 -0.207 0.000 1.148 208 W HN 0.264 nan 8.180 nan 0.000 0.498 209 K N 0.190 120.598 120.400 0.014 0.000 2.288 209 K HA -0.123 4.197 4.320 0.000 0.000 0.201 209 K C 2.137 178.680 176.600 -0.096 0.000 1.048 209 K CA 1.486 57.748 56.287 -0.043 0.000 0.956 209 K CB -0.314 32.184 32.500 -0.004 0.000 0.746 209 K HN 0.048 nan 8.250 nan 0.000 0.461 210 S N 0.608 116.241 115.700 -0.112 0.000 2.515 210 S HA -0.020 4.450 4.470 0.000 0.000 0.231 210 S C 0.526 175.049 174.600 -0.128 0.000 0.987 210 S CA 0.405 58.541 58.200 -0.106 0.000 0.936 210 S CB 0.016 63.154 63.200 -0.104 0.000 0.766 210 S HN -0.038 nan 8.310 nan 0.000 0.528 211 K N 1.738 122.024 120.400 -0.190 0.000 2.130 211 K HA 0.387 4.707 4.320 0.000 0.000 0.268 211 K C 0.593 177.075 176.600 -0.196 0.000 0.983 211 K CA -0.447 55.714 56.287 -0.210 0.000 0.893 211 K CB 1.190 33.506 32.500 -0.306 0.000 1.066 211 K HN 0.157 nan 8.250 nan 0.000 0.450 212 K N 1.069 121.383 120.400 -0.144 0.000 2.002 212 K HA -0.062 4.258 4.320 0.000 0.000 0.209 212 K C 0.273 176.790 176.600 -0.138 0.000 1.048 212 K CA 1.190 57.408 56.287 -0.114 0.000 0.930 212 K CB 0.114 32.566 32.500 -0.080 0.000 0.714 212 K HN 0.443 nan 8.250 nan 0.000 0.438 213 N N 1.455 120.063 118.700 -0.153 0.000 2.746 213 N HA 0.210 4.950 4.740 0.000 0.000 0.250 213 N C -2.847 172.525 175.510 -0.231 0.000 1.146 213 N CA -1.121 51.836 53.050 -0.155 0.000 0.828 213 N CB 1.718 40.154 38.487 -0.084 0.000 1.158 213 N HN 0.030 nan 8.380 nan 0.000 0.519 214 P HA 0.123 nan 4.420 nan 0.000 0.271 214 P C -0.276 176.691 177.300 -0.555 0.000 1.218 214 P CA -0.200 62.432 63.100 -0.780 0.000 0.780 214 P CB 1.198 31.810 31.700 -1.814 0.000 0.901 215 M N 1.872 121.242 119.600 -0.383 0.000 2.446 215 M HA 0.648 5.128 4.480 0.000 0.000 0.294 215 M C -1.178 175.107 176.300 -0.024 0.000 1.158 215 M CA -0.323 54.867 55.300 -0.184 0.000 0.899 215 M CB 2.504 35.051 32.600 -0.089 0.000 1.687 215 M HN 0.575 nan 8.290 nan 0.000 0.455 216 G N 3.455 112.340 108.800 0.141 0.000 2.660 216 G HA2 0.840 4.800 3.960 0.000 0.000 0.294 216 G HA3 0.840 4.800 3.960 0.000 0.000 0.294 216 G C -2.029 172.956 174.900 0.141 0.000 1.369 216 G CA -0.619 44.568 45.100 0.145 0.000 0.912 216 G HN 0.804 nan 8.290 nan 0.000 0.479 217 F N -0.469 119.442 119.950 -0.065 0.000 2.641 217 F HA 0.775 5.302 4.527 0.000 0.000 0.308 217 F C -0.214 175.567 175.800 -0.032 0.000 1.105 217 F CA -1.481 56.478 58.000 -0.069 0.000 0.964 217 F CB 1.356 40.299 39.000 -0.095 0.000 1.294 217 F HN 0.610 nan 8.300 nan 0.000 0.442 218 S N 1.322 117.090 115.700 0.114 0.000 2.578 218 S HA 0.580 5.050 4.470 0.000 0.000 0.283 218 S C -1.448 173.338 174.600 0.310 0.000 1.195 218 S CA -0.564 57.691 58.200 0.091 0.000 1.050 218 S CB 1.478 64.712 63.200 0.055 0.000 1.012 218 S HN 0.830 nan 8.310 nan 0.000 0.511 219 Y N 1.493 121.900 120.300 0.179 0.000 2.328 219 Y HA 0.428 4.978 4.550 0.000 0.000 0.333 219 Y C -0.852 175.171 175.900 0.205 0.000 0.958 219 Y CA -0.877 57.394 58.100 0.285 0.000 1.167 219 Y CB 1.251 39.983 38.460 0.454 0.000 1.151 219 Y HN 0.843 nan 8.280 nan 0.000 0.470 220 D N 4.472 124.738 120.400 -0.224 0.000 2.396 220 D HA 0.212 4.852 4.640 0.000 0.000 0.225 220 D C -0.698 175.455 176.300 -0.245 0.000 1.121 220 D CA -0.071 53.849 54.000 -0.133 0.000 0.853 220 D CB 0.916 41.668 40.800 -0.080 0.000 1.043 220 D HN 0.479 nan 8.370 nan 0.000 0.500 221 T N 3.653 118.237 114.554 0.050 0.000 2.884 221 T HA 0.132 4.482 4.350 0.000 0.000 0.298 221 T C 0.477 175.266 174.700 0.149 0.000 0.998 221 T CA -0.454 61.758 62.100 0.186 0.000 1.124 221 T CB 0.679 69.878 68.868 0.552 0.000 0.931 221 T HN 0.316 nan 8.240 nan 0.000 0.531 222 R N 2.206 122.756 120.500 0.084 0.000 2.351 222 R HA 0.172 4.513 4.340 0.000 0.000 0.318 222 R C -0.222 176.190 176.300 0.186 0.000 1.055 222 R CA -0.290 55.858 56.100 0.080 0.000 0.968 222 R CB -0.701 29.588 30.300 -0.018 0.000 0.974 222 R HN 0.937 nan 8.270 nan 0.000 0.439 223 C N 5.450 124.890 119.300 0.232 0.000 3.514 223 C HA -0.162 4.298 4.460 0.000 0.000 0.286 223 C C 1.297 176.494 174.990 0.345 0.000 1.302 223 C CA 0.102 59.305 59.018 0.307 0.000 2.239 223 C CB -3.047 24.935 27.740 0.403 0.000 1.429 223 C HN 1.037 nan 8.230 nan 0.000 0.565 224 F N 1.801 121.869 119.950 0.198 0.000 2.087 224 F HA -0.212 4.315 4.527 0.000 0.000 0.299 224 F C 1.985 177.893 175.800 0.180 0.000 1.100 224 F CA 2.457 60.572 58.000 0.192 0.000 1.226 224 F CB 0.020 39.121 39.000 0.170 0.000 0.983 224 F HN 0.478 nan 8.300 nan 0.000 0.479 225 D N -0.394 120.238 120.400 0.386 0.000 2.133 225 D HA -0.177 4.463 4.640 0.000 0.000 0.195 225 D C 2.452 178.812 176.300 0.100 0.000 0.997 225 D CA 1.712 55.865 54.000 0.255 0.000 0.840 225 D CB -0.587 40.365 40.800 0.255 0.000 0.947 225 D HN 0.239 nan 8.370 nan 0.000 0.452 226 S N -0.520 115.253 115.700 0.122 0.000 2.423 226 S HA -0.112 4.359 4.470 0.000 0.000 0.231 226 S C 2.033 176.596 174.600 -0.062 0.000 1.014 226 S CA 1.454 59.633 58.200 -0.034 0.000 0.965 226 S CB -0.263 62.899 63.200 -0.063 0.000 0.785 226 S HN 0.543 nan 8.310 nan 0.000 0.495 227 T N -0.490 114.100 114.554 0.060 0.000 3.067 227 T HA 0.132 4.482 4.350 0.000 0.000 0.261 227 T C 0.625 175.258 174.700 -0.113 0.000 1.110 227 T CA 0.015 62.143 62.100 0.047 0.000 1.113 227 T CB -0.419 68.428 68.868 -0.035 0.000 0.917 227 T HN 0.040 nan 8.240 nan 0.000 0.499 228 V N 4.041 123.851 119.914 -0.173 0.000 2.485 228 V HA 0.314 4.435 4.120 0.000 0.000 0.287 228 V C 1.142 177.187 176.094 -0.081 0.000 1.022 228 V CA -0.172 62.048 62.300 -0.133 0.000 1.067 228 V CB 0.064 31.849 31.823 -0.063 0.000 0.967 228 V HN 0.723 nan 8.190 nan 0.000 0.479 229 T N 0.743 115.264 114.554 -0.056 0.000 2.897 229 T HA 0.330 4.680 4.350 0.000 0.000 0.278 229 T C 1.033 175.717 174.700 -0.027 0.000 0.981 229 T CA -0.332 61.740 62.100 -0.047 0.000 0.973 229 T CB 1.561 70.407 68.868 -0.037 0.000 1.092 229 T HN 0.679 nan 8.240 nan 0.000 0.543 230 E N 0.561 120.746 120.200 -0.025 0.000 2.070 230 E HA -0.309 4.041 4.350 0.000 0.000 0.197 230 E C 1.951 178.552 176.600 0.002 0.000 1.004 230 E CA 1.875 58.271 56.400 -0.006 0.000 0.805 230 E CB -0.273 29.423 29.700 -0.006 0.000 0.744 230 E HN 0.781 nan 8.360 nan 0.000 0.451 231 N N 0.680 119.377 118.700 -0.005 0.000 2.037 231 N HA -0.232 4.508 4.740 0.000 0.000 0.196 231 N C 1.511 177.034 175.510 0.022 0.000 1.034 231 N CA 2.378 55.430 53.050 0.004 0.000 0.861 231 N CB -0.206 38.272 38.487 -0.015 0.000 1.039 231 N HN 0.151 nan 8.380 nan 0.000 0.427 232 D N -0.114 120.298 120.400 0.020 0.000 2.116 232 D HA -0.152 4.488 4.640 0.000 0.000 0.193 232 D C 1.996 178.307 176.300 0.018 0.000 0.998 232 D CA 1.224 55.247 54.000 0.039 0.000 0.836 232 D CB -0.328 40.488 40.800 0.027 0.000 0.951 232 D HN 0.484 nan 8.370 nan 0.000 0.449 233 I N 0.439 121.019 120.570 0.017 0.000 2.353 233 I HA -0.151 4.019 4.170 0.000 0.000 0.248 233 I C 2.486 178.610 176.117 0.010 0.000 1.119 233 I CA 0.715 62.029 61.300 0.024 0.000 1.417 233 I CB -0.045 37.991 38.000 0.061 0.000 1.078 233 I HN -0.113 nan 8.210 nan 0.000 0.421 234 R N 0.162 120.669 120.500 0.012 0.000 2.075 234 R HA -0.089 4.252 4.340 0.000 0.000 0.232 234 R C 2.348 178.629 176.300 -0.032 0.000 1.126 234 R CA 1.136 57.238 56.100 0.002 0.000 0.963 234 R CB -0.495 29.811 30.300 0.010 0.000 0.858 234 R HN 0.208 nan 8.270 nan 0.000 0.435 235 V N 2.082 121.980 119.914 -0.026 0.000 2.295 235 V HA -0.287 3.833 4.120 0.000 0.000 0.246 235 V C 2.537 178.542 176.094 -0.148 0.000 1.049 235 V CA 2.245 64.516 62.300 -0.049 0.000 1.024 235 V CB -0.657 31.175 31.823 0.014 0.000 0.648 235 V HN 0.493 nan 8.190 nan 0.000 0.447 236 E N 0.395 120.478 120.200 -0.194 0.000 2.085 236 E HA -0.319 4.032 4.350 0.000 0.000 0.194 236 E C 2.178 178.312 176.600 -0.777 0.000 0.994 236 E CA 1.896 58.036 56.400 -0.433 0.000 0.801 236 E CB -0.427 29.074 29.700 -0.332 0.000 0.743 236 E HN 0.703 nan 8.360 nan 0.000 0.453 237 E N 0.749 120.697 120.200 -0.419 0.000 2.077 237 E HA -0.199 4.151 4.350 0.000 0.000 0.193 237 E C 2.273 178.785 176.600 -0.146 0.000 0.989 237 E CA 1.653 57.915 56.400 -0.229 0.000 0.800 237 E CB -0.085 29.631 29.700 0.028 0.000 0.746 237 E HN 0.437 nan 8.360 nan 0.000 0.452 238 S N 0.422 116.048 115.700 -0.123 0.000 2.400 238 S HA -0.168 4.302 4.470 0.000 0.000 0.232 238 S C 2.061 176.611 174.600 -0.084 0.000 1.025 238 S CA 1.131 59.289 58.200 -0.070 0.000 0.993 238 S CB -0.586 62.581 63.200 -0.055 0.000 0.808 238 S HN 0.294 nan 8.310 nan 0.000 0.478 239 I N 0.138 120.604 120.570 -0.173 0.000 2.202 239 I HA -0.126 4.044 4.170 0.000 0.000 0.242 239 I C 2.393 178.499 176.117 -0.019 0.000 1.091 239 I CA 1.314 62.533 61.300 -0.135 0.000 1.368 239 I CB -0.604 37.281 38.000 -0.193 0.000 1.058 239 I HN 0.203 nan 8.210 nan 0.000 0.410 240 Y N 1.189 121.484 120.300 -0.009 0.000 2.151 240 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 240 Y C 2.670 178.573 175.900 0.005 0.000 1.166 240 Y CA 0.805 58.904 58.100 -0.001 0.000 1.163 240 Y CB -1.207 37.267 38.460 0.023 0.000 0.974 240 Y HN 0.261 nan 8.280 nan 0.000 0.511 241 Q N -1.195 118.694 119.800 0.148 0.000 2.437 241 Q HA -0.112 4.228 4.340 0.000 0.000 0.210 241 Q C 2.358 178.390 176.000 0.053 0.000 0.972 241 Q CA 0.897 56.754 55.803 0.089 0.000 0.903 241 Q CB -0.815 27.960 28.738 0.061 0.000 0.967 241 Q HN 0.531 nan 8.270 nan 0.000 0.486 242 C N 0.232 119.557 119.300 0.040 0.000 2.432 242 C HA -0.061 4.399 4.460 0.000 0.000 0.280 242 C C 1.611 176.617 174.990 0.025 0.000 1.353 242 C CA -0.617 58.414 59.018 0.021 0.000 1.766 242 C CB -0.701 27.042 27.740 0.004 0.000 1.924 242 C HN 0.414 nan 8.230 nan 0.000 0.509 243 C N 1.933 121.258 119.300 0.041 0.000 2.703 243 C HA 0.099 4.559 4.460 0.000 0.000 0.411 243 C C 0.567 175.574 174.990 0.029 0.000 1.290 243 C CA -0.224 58.813 59.018 0.033 0.000 2.054 243 C CB -0.312 27.452 27.740 0.041 0.000 2.732 243 C HN 0.502 nan 8.230 nan 0.000 0.650 244 D N 1.881 122.293 120.400 0.021 0.000 2.338 244 D HA 0.433 5.074 4.640 0.000 0.000 0.255 244 D C -0.624 175.693 176.300 0.028 0.000 1.237 244 D CA 0.435 54.447 54.000 0.021 0.000 0.883 244 D CB 0.079 40.887 40.800 0.014 0.000 1.087 244 D HN 0.391 nan 8.370 nan 0.000 0.485 245 L N 2.071 123.315 121.223 0.035 0.000 2.371 245 L HA 0.607 4.947 4.340 0.000 0.000 0.262 245 L C 0.291 177.190 176.870 0.048 0.000 1.006 245 L CA -1.440 53.427 54.840 0.045 0.000 0.818 245 L CB 1.871 43.964 42.059 0.056 0.000 1.354 245 L HN 0.335 nan 8.230 nan 0.000 0.415 246 A N 2.109 124.964 122.820 0.059 0.000 2.531 246 A HA 0.284 4.604 4.320 0.000 0.000 0.236 246 A C -1.776 175.850 177.584 0.070 0.000 1.062 246 A CA -0.695 51.381 52.037 0.066 0.000 0.760 246 A CB -0.203 18.847 19.000 0.084 0.000 0.995 246 A HN 0.636 nan 8.150 nan 0.000 0.501 247 P HA -0.191 nan 4.420 nan 0.000 0.216 247 P C 1.106 178.439 177.300 0.055 0.000 1.154 247 P CA 1.750 64.878 63.100 0.047 0.000 0.865 247 P CB 0.163 31.886 31.700 0.039 0.000 0.789 248 E N -0.847 119.412 120.200 0.099 0.000 2.106 248 E HA -0.127 4.223 4.350 0.000 0.000 0.192 248 E C 2.077 178.762 176.600 0.141 0.000 0.984 248 E CA 1.018 57.498 56.400 0.134 0.000 0.806 248 E CB -0.448 29.433 29.700 0.303 0.000 0.750 248 E HN 0.153 nan 8.360 nan 0.000 0.458 249 A N 1.699 124.632 122.820 0.188 0.000 1.877 249 A HA -0.208 4.113 4.320 0.000 0.000 0.216 249 A C 2.059 179.692 177.584 0.080 0.000 1.186 249 A CA 1.225 53.368 52.037 0.177 0.000 0.620 249 A CB -0.394 18.699 19.000 0.154 0.000 0.822 249 A HN 0.091 nan 8.150 nan 0.000 0.443 250 R N -1.060 119.474 120.500 0.058 0.000 2.083 250 R HA -0.219 4.121 4.340 0.000 0.000 0.237 250 R C 2.507 178.806 176.300 -0.000 0.000 1.137 250 R CA 1.871 57.993 56.100 0.037 0.000 0.951 250 R CB -0.382 29.936 30.300 0.031 0.000 0.851 250 R HN 0.675 nan 8.270 nan 0.000 0.434 251 Q N 0.602 120.378 119.800 -0.039 0.000 2.079 251 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 251 Q C 1.964 177.868 176.000 -0.160 0.000 0.974 251 Q CA 1.896 57.642 55.803 -0.094 0.000 0.840 251 Q CB -0.199 28.468 28.738 -0.117 0.000 0.898 251 Q HN 0.349 nan 8.270 nan 0.000 0.430 252 A N 0.107 122.784 122.820 -0.240 0.000 1.933 252 A HA -0.133 4.187 4.320 0.000 0.000 0.218 252 A C 2.093 179.586 177.584 -0.151 0.000 1.175 252 A CA 1.454 53.282 52.037 -0.349 0.000 0.628 252 A CB -0.692 17.948 19.000 -0.601 0.000 0.814 252 A HN 0.488 nan 8.150 nan 0.000 0.444 253 I N -0.652 119.899 120.570 -0.032 0.000 2.252 253 I HA -0.238 3.932 4.170 0.000 0.000 0.245 253 I C 2.530 178.682 176.117 0.059 0.000 1.102 253 I CA 1.720 63.061 61.300 0.068 0.000 1.385 253 I CB -0.237 37.843 38.000 0.134 0.000 1.064 253 I HN 0.369 nan 8.210 nan 0.000 0.414 254 K N 0.555 120.966 120.400 0.018 0.000 2.032 254 K HA -0.235 4.086 4.320 0.000 0.000 0.209 254 K C 2.371 178.946 176.600 -0.042 0.000 1.048 254 K CA 1.999 58.288 56.287 0.004 0.000 0.927 254 K CB -0.137 32.355 32.500 -0.013 0.000 0.712 254 K HN 0.126 nan 8.250 nan 0.000 0.441 255 S N 0.633 116.276 115.700 -0.094 0.000 2.356 255 S HA -0.086 4.384 4.470 0.000 0.000 0.223 255 S C 1.989 176.488 174.600 -0.168 0.000 1.032 255 S CA 1.146 59.268 58.200 -0.130 0.000 1.005 255 S CB -0.264 62.830 63.200 -0.176 0.000 0.867 255 S HN 0.342 nan 8.310 nan 0.000 0.449 256 L N 0.807 121.895 121.223 -0.225 0.000 2.079 256 L HA -0.130 4.211 4.340 0.000 0.000 0.210 256 L C 2.760 179.314 176.870 -0.526 0.000 1.081 256 L CA 1.627 56.201 54.840 -0.443 0.000 0.752 256 L CB -1.054 40.683 42.059 -0.537 0.000 0.896 256 L HN 0.339 nan 8.230 nan 0.000 0.433 257 T N -0.997 113.450 114.554 -0.179 0.000 2.674 257 T HA -0.158 4.192 4.350 0.000 0.000 0.265 257 T C 1.795 176.496 174.700 0.002 0.000 1.039 257 T CA 1.270 63.401 62.100 0.052 0.000 1.150 257 T CB -0.129 68.844 68.868 0.175 0.000 0.864 257 T HN 0.315 nan 8.240 nan 0.000 0.427 258 E N 1.091 121.274 120.200 -0.028 0.000 2.106 258 E HA -0.049 4.301 4.350 0.000 0.000 0.192 258 E C 2.365 178.944 176.600 -0.034 0.000 0.984 258 E CA 0.987 57.375 56.400 -0.019 0.000 0.806 258 E CB -0.140 29.546 29.700 -0.024 0.000 0.750 258 E HN 0.465 nan 8.360 nan 0.000 0.458 259 R N -0.537 119.915 120.500 -0.079 0.000 2.223 259 R HA 0.101 4.441 4.340 0.000 0.000 0.198 259 R C 1.875 178.119 176.300 -0.094 0.000 0.984 259 R CA 0.305 56.359 56.100 -0.076 0.000 1.018 259 R CB 0.256 30.501 30.300 -0.092 0.000 0.945 259 R HN 0.047 nan 8.270 nan 0.000 0.479 260 L N -2.253 118.879 121.223 -0.152 0.000 2.691 260 L HA 0.194 4.534 4.340 0.000 0.000 0.185 260 L C 1.268 178.136 176.870 -0.004 0.000 1.081 260 L CA 0.755 55.511 54.840 -0.139 0.000 0.865 260 L CB -0.253 41.653 42.059 -0.255 0.000 1.370 260 L HN -0.132 nan 8.230 nan 0.000 0.488 261 Y N 0.455 120.767 120.300 0.020 0.000 2.242 261 Y HA -0.035 4.516 4.550 0.000 0.000 0.291 261 Y C 2.572 178.476 175.900 0.006 0.000 1.137 261 Y CA 1.397 59.518 58.100 0.035 0.000 1.181 261 Y CB -0.797 37.709 38.460 0.077 0.000 0.989 261 Y HN 0.138 nan 8.280 nan 0.000 0.527 262 I N -1.070 119.585 120.570 0.141 0.000 2.394 262 I HA -0.027 4.143 4.170 0.000 0.000 0.251 262 I C 1.192 177.312 176.117 0.006 0.000 1.136 262 I CA 1.252 62.590 61.300 0.065 0.000 1.425 262 I CB -0.303 37.728 38.000 0.052 0.000 1.079 262 I HN 0.294 nan 8.210 nan 0.000 0.425 263 G N -0.944 107.837 108.800 -0.032 0.000 2.324 263 G HA2 0.469 4.429 3.960 0.000 0.000 0.293 263 G HA3 0.469 4.429 3.960 0.000 0.000 0.293 263 G C -0.991 173.741 174.900 -0.280 0.000 1.297 263 G CA -0.180 44.824 45.100 -0.160 0.000 0.853 263 G HN 0.411 nan 8.290 nan 0.000 0.535 264 G N -0.952 107.401 108.800 -0.745 0.000 2.321 264 G HA2 0.698 4.658 3.960 0.000 0.000 0.298 264 G HA3 0.698 4.658 3.960 0.000 0.000 0.298 264 G C -3.462 170.815 174.900 -1.039 0.000 1.385 264 G CA 0.120 44.749 45.100 -0.786 0.000 0.856 264 G HN 0.787 nan 8.290 nan 0.000 0.584 265 P HA 0.480 nan 4.420 nan 0.000 0.272 265 P C -0.582 176.632 177.300 -0.144 0.000 1.223 265 P CA -0.150 62.848 63.100 -0.171 0.000 0.784 265 P CB 1.169 32.895 31.700 0.042 0.000 0.923 266 L N 1.737 122.926 121.223 -0.056 0.000 2.341 266 L HA 0.478 4.818 4.340 0.000 0.000 0.278 266 L C 0.265 177.145 176.870 0.017 0.000 1.005 266 L CA -0.249 54.581 54.840 -0.017 0.000 0.818 266 L CB 2.002 44.094 42.059 0.055 0.000 1.259 266 L HN 0.269 nan 8.230 nan 0.000 0.418 267 T N 1.322 115.863 114.554 -0.022 0.000 2.824 267 T HA 0.323 4.673 4.350 0.000 0.000 0.282 267 T C -0.256 174.425 174.700 -0.031 0.000 0.993 267 T CA -0.842 61.245 62.100 -0.021 0.000 0.967 267 T CB 1.446 70.285 68.868 -0.047 0.000 0.960 267 T HN 0.648 nan 8.240 nan 0.000 0.441 268 N N 0.940 119.639 118.700 -0.002 0.000 2.327 268 N HA 0.093 4.833 4.740 0.000 0.000 0.257 268 N C 1.456 176.956 175.510 -0.018 0.000 1.281 268 N CA -0.196 52.852 53.050 -0.003 0.000 0.942 268 N CB 0.180 38.675 38.487 0.013 0.000 1.199 268 N HN 0.459 nan 8.380 nan 0.000 0.532 269 S N -0.974 114.725 115.700 -0.001 0.000 2.442 269 S HA -0.112 4.358 4.470 0.000 0.000 0.236 269 S C 1.086 175.682 174.600 -0.007 0.000 1.007 269 S CA 0.697 58.899 58.200 0.003 0.000 0.965 269 S CB -0.429 62.788 63.200 0.029 0.000 0.773 269 S HN 0.634 nan 8.310 nan 0.000 0.504 270 K N 0.678 121.075 120.400 -0.005 0.000 2.459 270 K HA 0.230 4.550 4.320 0.000 0.000 0.193 270 K C 1.297 177.887 176.600 -0.016 0.000 1.030 270 K CA 0.415 56.697 56.287 -0.008 0.000 1.026 270 K CB -0.201 32.298 32.500 -0.001 0.000 0.809 270 K HN 0.572 nan 8.250 nan 0.000 0.504 271 G N 1.705 110.493 108.800 -0.021 0.000 2.157 271 G HA2 -0.272 3.688 3.960 0.000 0.000 0.239 271 G HA3 -0.272 3.688 3.960 0.000 0.000 0.239 271 G C -0.290 174.604 174.900 -0.011 0.000 0.982 271 G CA -0.204 44.880 45.100 -0.026 0.000 0.650 271 G HN 0.330 nan 8.290 nan 0.000 0.527 272 Q N 0.195 119.995 119.800 0.001 0.000 2.259 272 Q HA 0.315 4.656 4.340 0.000 0.000 0.249 272 Q C 0.471 176.488 176.000 0.027 0.000 0.914 272 Q CA -0.498 55.314 55.803 0.015 0.000 0.904 272 Q CB 0.927 29.677 28.738 0.020 0.000 1.213 272 Q HN 0.414 nan 8.270 nan 0.000 0.428 273 N N 1.613 120.336 118.700 0.038 0.000 2.452 273 N HA -0.012 4.728 4.740 0.000 0.000 0.266 273 N C -0.245 175.319 175.510 0.090 0.000 1.175 273 N CA -0.365 52.720 53.050 0.058 0.000 0.945 273 N CB 0.532 39.054 38.487 0.059 0.000 1.063 273 N HN 0.605 nan 8.380 nan 0.000 0.472 274 C N 2.957 122.330 119.300 0.122 0.000 2.735 274 C HA 0.397 4.857 4.460 0.000 0.000 0.271 274 C C 1.255 176.424 174.990 0.299 0.000 1.281 274 C CA 0.519 59.663 59.018 0.211 0.000 1.719 274 C CB -1.083 26.804 27.740 0.245 0.000 2.024 274 C HN 0.987 nan 8.230 nan 0.000 0.566 275 G N -1.128 107.781 108.800 0.182 0.000 2.292 275 G HA2 0.191 4.151 3.960 0.000 0.000 0.194 275 G HA3 0.191 4.151 3.960 0.000 0.000 0.194 275 G C -1.912 173.044 174.900 0.092 0.000 1.329 275 G CA -0.388 44.783 45.100 0.118 0.000 1.100 275 G HN 0.062 nan 8.290 nan 0.000 0.470 276 Y N 0.743 120.937 120.300 -0.176 0.000 2.504 276 Y HA 0.755 5.305 4.550 0.000 0.000 0.344 276 Y C -0.057 175.704 175.900 -0.232 0.000 1.023 276 Y CA -0.816 57.190 58.100 -0.157 0.000 1.020 276 Y CB 2.000 40.381 38.460 -0.133 0.000 1.282 276 Y HN 0.701 nan 8.280 nan 0.000 0.454 277 R N 4.641 124.865 120.500 -0.461 0.000 2.393 277 R HA 0.540 4.880 4.340 0.000 0.000 0.310 277 R C -0.715 175.361 176.300 -0.373 0.000 0.968 277 R CA -0.571 55.246 56.100 -0.471 0.000 0.867 277 R CB 0.901 30.995 30.300 -0.344 0.000 1.124 277 R HN 0.916 nan 8.270 nan 0.000 0.450 278 R N 3.183 123.465 120.500 -0.363 0.000 2.690 278 R HA 0.212 4.552 4.340 0.000 0.000 0.419 278 R C -0.540 175.619 176.300 -0.236 0.000 1.090 278 R CA -0.300 55.686 56.100 -0.190 0.000 1.064 278 R CB 0.415 30.652 30.300 -0.104 0.000 1.391 278 R HN 0.766 nan 8.270 nan 0.000 0.586 279 C N -1.970 117.143 119.300 -0.312 0.000 3.321 279 C HA 0.610 5.070 4.460 0.000 0.000 0.363 279 C C -0.327 174.587 174.990 -0.126 0.000 1.705 279 C CA -1.543 57.333 59.018 -0.238 0.000 1.298 279 C CB 1.224 28.754 27.740 -0.351 0.000 2.086 279 C HN 0.353 nan 8.230 nan 0.000 0.438 280 R N 1.255 121.731 120.500 -0.040 0.000 2.484 280 R HA 0.473 4.813 4.340 0.000 0.000 0.293 280 R C 0.124 176.470 176.300 0.077 0.000 1.023 280 R CA 0.935 57.063 56.100 0.048 0.000 1.037 280 R CB -0.126 30.243 30.300 0.116 0.000 0.951 280 R HN 1.193 nan 8.270 nan 0.000 0.418 281 A N 3.707 126.586 122.820 0.098 0.000 2.409 281 A HA 0.213 4.533 4.320 0.000 0.000 0.267 281 A C 0.968 178.646 177.584 0.156 0.000 1.127 281 A CA 0.103 52.222 52.037 0.137 0.000 0.795 281 A CB 0.387 19.477 19.000 0.150 0.000 1.061 281 A HN 1.012 nan 8.150 nan 0.000 0.502 282 S N 2.044 117.852 115.700 0.179 0.000 2.489 282 S HA 0.088 4.558 4.470 0.000 0.000 0.228 282 S C 1.077 175.771 174.600 0.158 0.000 0.995 282 S CA 0.686 58.988 58.200 0.170 0.000 0.934 282 S CB 0.099 63.408 63.200 0.181 0.000 0.771 282 S HN 1.220 nan 8.310 nan 0.000 0.522 283 G N 1.930 110.846 108.800 0.193 0.000 4.291 283 G HA2 0.520 4.480 3.960 0.000 0.000 0.304 283 G HA3 0.520 4.480 3.960 0.000 0.000 0.304 283 G C -0.107 174.915 174.900 0.203 0.000 1.264 283 G CA -0.108 45.110 45.100 0.197 0.000 1.039 283 G HN 0.558 nan 8.290 nan 0.000 0.578 284 V N -2.455 117.561 119.914 0.169 0.000 3.019 284 V HA 0.596 4.717 4.120 0.000 0.000 0.317 284 V C 1.390 177.555 176.094 0.118 0.000 1.094 284 V CA -0.947 61.467 62.300 0.189 0.000 1.000 284 V CB 1.721 33.716 31.823 0.286 0.000 1.060 284 V HN 0.067 nan 8.190 nan 0.000 0.443 285 L N 2.325 123.632 121.223 0.140 0.000 2.083 285 L HA -0.041 4.299 4.340 0.000 0.000 0.209 285 L C 2.314 179.195 176.870 0.019 0.000 1.083 285 L CA 3.073 57.979 54.840 0.110 0.000 0.752 285 L CB -0.798 41.355 42.059 0.156 0.000 0.899 285 L HN 1.088 nan 8.230 nan 0.000 0.433 286 T N -5.656 108.830 114.554 -0.114 0.000 3.148 286 T HA -0.008 4.342 4.350 0.000 0.000 0.253 286 T C 1.571 176.212 174.700 -0.099 0.000 1.134 286 T CA 0.748 62.732 62.100 -0.193 0.000 1.051 286 T CB -0.788 67.799 68.868 -0.468 0.000 0.959 286 T HN 0.292 nan 8.240 nan 0.000 0.525 287 T N 2.015 116.543 114.554 -0.042 0.000 2.635 287 T HA -0.171 4.179 4.350 0.000 0.000 0.267 287 T C 2.206 176.929 174.700 0.038 0.000 1.040 287 T CA 1.823 63.937 62.100 0.023 0.000 1.156 287 T CB -0.677 68.228 68.868 0.063 0.000 0.863 287 T HN 0.549 nan 8.240 nan 0.000 0.430 288 S N -0.311 115.389 115.700 0.000 0.000 2.345 288 S HA -0.148 4.322 4.470 0.000 0.000 0.220 288 S C 2.450 177.080 174.600 0.050 0.000 1.031 288 S CA 1.432 59.628 58.200 -0.006 0.000 0.996 288 S CB -0.944 62.147 63.200 -0.181 0.000 0.882 288 S HN 0.671 nan 8.310 nan 0.000 0.445 289 C N 1.295 120.596 119.300 0.002 0.000 2.432 289 C HA 0.121 4.581 4.460 0.000 0.000 0.277 289 C C 2.849 177.897 174.990 0.097 0.000 1.249 289 C CA 1.064 60.103 59.018 0.034 0.000 1.725 289 C CB -1.817 25.906 27.740 -0.028 0.000 2.028 289 C HN 0.714 nan 8.230 nan 0.000 0.477 290 G N 0.612 109.478 108.800 0.109 0.000 2.446 290 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 290 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 290 G C 1.512 176.504 174.900 0.152 0.000 1.168 290 G CA 1.252 46.424 45.100 0.120 0.000 0.771 290 G HN 0.591 nan 8.290 nan 0.000 0.551 291 N N 0.271 119.069 118.700 0.164 0.000 2.120 291 N HA -0.070 4.670 4.740 0.000 0.000 0.188 291 N C 2.446 178.014 175.510 0.098 0.000 1.024 291 N CA 1.604 54.772 53.050 0.196 0.000 0.852 291 N CB -0.717 37.811 38.487 0.068 0.000 1.003 291 N HN 0.275 nan 8.380 nan 0.000 0.424 292 T N 1.684 116.300 114.554 0.104 0.000 2.674 292 T HA -0.035 4.315 4.350 0.000 0.000 0.265 292 T C 2.126 176.909 174.700 0.139 0.000 1.039 292 T CA 0.801 62.973 62.100 0.121 0.000 1.150 292 T CB -0.423 68.582 68.868 0.227 0.000 0.864 292 T HN 0.125 nan 8.240 nan 0.000 0.427 293 L N 0.660 121.945 121.223 0.103 0.000 2.012 293 L HA -0.154 4.187 4.340 0.000 0.000 0.210 293 L C 2.955 179.923 176.870 0.163 0.000 1.073 293 L CA 1.363 56.254 54.840 0.084 0.000 0.748 293 L CB -1.123 40.945 42.059 0.015 0.000 0.891 293 L HN 0.302 nan 8.230 nan 0.000 0.431 294 T N -1.416 113.253 114.554 0.192 0.000 2.777 294 T HA -0.220 4.130 4.350 0.000 0.000 0.266 294 T C 2.019 176.921 174.700 0.336 0.000 1.040 294 T CA 1.422 63.669 62.100 0.245 0.000 1.141 294 T CB -0.433 68.606 68.868 0.286 0.000 0.868 294 T HN 0.473 nan 8.240 nan 0.000 0.444 295 C N 0.688 120.236 119.300 0.412 0.000 2.429 295 C HA -0.089 4.371 4.460 0.000 0.000 0.277 295 C C 2.392 177.533 174.990 0.251 0.000 1.262 295 C CA 0.542 59.783 59.018 0.371 0.000 1.733 295 C CB -1.404 26.411 27.740 0.125 0.000 2.010 295 C HN 0.657 nan 8.230 nan 0.000 0.483 296 Y N 0.981 121.339 120.300 0.097 0.000 2.181 296 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 296 Y C 2.167 178.084 175.900 0.028 0.000 1.146 296 Y CA 2.062 60.197 58.100 0.058 0.000 1.164 296 Y CB -0.541 37.939 38.460 0.033 0.000 0.982 296 Y HN 0.342 nan 8.280 nan 0.000 0.515 297 L N 1.102 122.403 121.223 0.131 0.000 1.994 297 L HA -0.195 4.146 4.340 0.000 0.000 0.208 297 L C 2.139 178.925 176.870 -0.141 0.000 1.071 297 L CA 2.030 56.832 54.840 -0.063 0.000 0.745 297 L CB -0.927 41.077 42.059 -0.092 0.000 0.892 297 L HN 0.141 nan 8.230 nan 0.000 0.431 298 K N -0.456 119.932 120.400 -0.021 0.000 2.026 298 K HA -0.113 4.207 4.320 0.000 0.000 0.208 298 K C 2.077 178.680 176.600 0.005 0.000 1.048 298 K CA 1.458 57.739 56.287 -0.010 0.000 0.929 298 K CB -0.450 32.135 32.500 0.142 0.000 0.713 298 K HN 0.511 nan 8.250 nan 0.000 0.439 299 A N 1.067 123.886 122.820 -0.001 0.000 1.898 299 A HA -0.129 4.191 4.320 0.000 0.000 0.216 299 A C 2.237 179.830 177.584 0.016 0.000 1.181 299 A CA 1.714 53.768 52.037 0.028 0.000 0.620 299 A CB -0.523 18.572 19.000 0.159 0.000 0.819 299 A HN 0.170 nan 8.150 nan 0.000 0.442 300 S N 0.125 115.718 115.700 -0.178 0.000 2.359 300 S HA -0.119 4.351 4.470 0.000 0.000 0.224 300 S C 2.313 176.851 174.600 -0.104 0.000 1.035 300 S CA 1.382 59.445 58.200 -0.228 0.000 1.018 300 S CB -0.535 62.375 63.200 -0.483 0.000 0.876 300 S HN 0.809 nan 8.310 nan 0.000 0.448 301 A N 1.394 124.165 122.820 -0.082 0.000 1.933 301 A HA 0.133 4.453 4.320 0.000 0.000 0.218 301 A C 2.330 179.969 177.584 0.092 0.000 1.175 301 A CA 1.672 53.724 52.037 0.025 0.000 0.628 301 A CB -0.980 18.032 19.000 0.020 0.000 0.814 301 A HN 0.522 nan 8.150 nan 0.000 0.444 302 A N -1.120 121.754 122.820 0.090 0.000 1.969 302 A HA -0.121 4.199 4.320 0.000 0.000 0.218 302 A C 2.251 179.858 177.584 0.039 0.000 1.169 302 A CA 1.531 53.502 52.037 -0.110 0.000 0.635 302 A CB -1.177 17.388 19.000 -0.725 0.000 0.810 302 A HN 0.588 nan 8.150 nan 0.000 0.445 303 C N -0.793 118.625 119.300 0.196 0.000 2.429 303 C HA -0.081 4.379 4.460 0.000 0.000 0.277 303 C C 2.880 177.887 174.990 0.027 0.000 1.262 303 C CA 1.095 60.252 59.018 0.231 0.000 1.733 303 C CB -1.287 26.548 27.740 0.157 0.000 2.010 303 C HN 0.607 nan 8.230 nan 0.000 0.483 304 R N 1.138 121.559 120.500 -0.131 0.000 2.066 304 R HA -0.064 4.277 4.340 0.000 0.000 0.232 304 R C 2.460 178.504 176.300 -0.427 0.000 1.131 304 R CA 1.523 57.410 56.100 -0.354 0.000 0.955 304 R CB -0.585 29.335 30.300 -0.634 0.000 0.851 304 R HN 0.520 nan 8.270 nan 0.000 0.432 305 A N 1.456 124.057 122.820 -0.364 0.000 1.908 305 A HA -0.145 4.175 4.320 0.000 0.000 0.218 305 A C 2.248 179.827 177.584 -0.008 0.000 1.181 305 A CA 1.903 53.893 52.037 -0.078 0.000 0.627 305 A CB -0.553 18.458 19.000 0.018 0.000 0.818 305 A HN 0.412 nan 8.150 nan 0.000 0.445 306 A N -1.447 121.383 122.820 0.017 0.000 2.251 306 A HA 0.261 4.581 4.320 0.000 0.000 0.209 306 A C 0.944 178.552 177.584 0.040 0.000 1.187 306 A CA 0.699 52.771 52.037 0.058 0.000 0.823 306 A CB -0.413 18.677 19.000 0.150 0.000 0.846 306 A HN 0.498 nan 8.150 nan 0.000 0.486 307 K N -0.992 119.415 120.400 0.012 0.000 3.077 307 K HA -0.174 4.147 4.320 0.000 0.000 0.264 307 K C -0.919 175.692 176.600 0.019 0.000 1.008 307 K CA 0.176 56.468 56.287 0.008 0.000 0.740 307 K CB -1.836 30.673 32.500 0.015 0.000 1.273 307 K HN 0.324 nan 8.250 nan 0.000 0.477 308 L N 1.733 122.977 121.223 0.035 0.000 2.499 308 L HA -0.031 4.310 4.340 0.000 0.000 0.273 308 L C 1.014 177.893 176.870 0.015 0.000 1.195 308 L CA 1.066 55.928 54.840 0.036 0.000 0.882 308 L CB 0.468 42.567 42.059 0.066 0.000 1.133 308 L HN 0.108 nan 8.230 nan 0.000 0.483 309 Q N 2.817 122.620 119.800 0.005 0.000 2.294 309 Q HA 0.084 4.425 4.340 0.000 0.000 0.257 309 Q C -0.093 175.896 176.000 -0.019 0.000 0.955 309 Q CA -0.325 55.474 55.803 -0.007 0.000 0.936 309 Q CB 0.743 29.474 28.738 -0.011 0.000 1.188 309 Q HN 0.513 nan 8.270 nan 0.000 0.420 310 D N 1.057 121.447 120.400 -0.018 0.000 2.735 310 D HA -0.183 4.458 4.640 0.000 0.000 0.235 310 D C -0.568 175.712 176.300 -0.033 0.000 1.175 310 D CA 0.350 54.335 54.000 -0.025 0.000 0.683 310 D CB -0.888 39.889 40.800 -0.038 0.000 1.008 310 D HN 0.645 nan 8.370 nan 0.000 0.416 311 C N -0.084 119.204 119.300 -0.019 0.000 2.463 311 C HA 0.820 5.280 4.460 0.000 0.000 0.380 311 C C 0.601 175.581 174.990 -0.017 0.000 1.264 311 C CA -0.555 58.447 59.018 -0.027 0.000 2.161 311 C CB 1.223 28.955 27.740 -0.013 0.000 2.515 311 C HN 0.438 nan 8.230 nan 0.000 0.565 312 T N 5.199 119.734 114.554 -0.031 0.000 2.812 312 T HA 0.526 4.876 4.350 0.000 0.000 0.282 312 T C -0.352 174.359 174.700 0.019 0.000 0.990 312 T CA -0.149 61.961 62.100 0.017 0.000 0.960 312 T CB 1.216 70.072 68.868 -0.020 0.000 0.948 312 T HN 0.778 nan 8.240 nan 0.000 0.438 313 M N 3.092 122.749 119.600 0.094 0.000 2.404 313 M HA 0.604 5.085 4.480 0.000 0.000 0.338 313 M C -1.220 175.193 176.300 0.187 0.000 1.150 313 M CA -0.993 54.356 55.300 0.082 0.000 1.016 313 M CB 1.720 34.362 32.600 0.071 0.000 1.672 313 M HN 0.332 nan 8.290 nan 0.000 0.448 314 L N 3.937 125.233 121.223 0.121 0.000 2.404 314 L HA 0.656 4.996 4.340 0.000 0.000 0.272 314 L C -1.549 175.327 176.870 0.009 0.000 0.980 314 L CA -0.468 54.443 54.840 0.118 0.000 0.836 314 L CB 1.704 43.869 42.059 0.177 0.000 1.238 314 L HN 0.457 nan 8.230 nan 0.000 0.408 315 V N 4.292 124.189 119.914 -0.028 0.000 2.487 315 V HA 0.571 4.692 4.120 0.000 0.000 0.298 315 V C -0.709 175.200 176.094 -0.308 0.000 1.028 315 V CA -0.626 61.630 62.300 -0.073 0.000 0.860 315 V CB 1.855 33.731 31.823 0.088 0.000 0.991 315 V HN 0.783 nan 8.190 nan 0.000 0.427 316 N N 3.763 122.217 118.700 -0.410 0.000 2.623 316 N HA 0.616 5.356 4.740 0.000 0.000 0.256 316 N C 0.636 175.960 175.510 -0.310 0.000 1.045 316 N CA 0.519 53.072 53.050 -0.828 0.000 0.863 316 N CB 1.704 39.572 38.487 -1.031 0.000 1.182 316 N HN 1.046 nan 8.380 nan 0.000 0.523 317 G N 2.501 111.287 108.800 -0.024 0.000 2.629 317 G HA2 -0.417 3.543 3.960 0.000 0.000 0.313 317 G HA3 -0.417 3.543 3.960 0.000 0.000 0.313 317 G C 0.591 175.342 174.900 -0.248 0.000 1.217 317 G CA 0.838 45.948 45.100 0.016 0.000 0.994 317 G HN 0.624 nan 8.290 nan 0.000 0.549 318 D N 1.268 121.435 120.400 -0.388 0.000 2.349 318 D HA 0.094 4.734 4.640 0.000 0.000 0.224 318 D C 0.496 176.636 176.300 -0.268 0.000 1.029 318 D CA 0.916 54.482 54.000 -0.723 0.000 0.879 318 D CB -0.143 40.225 40.800 -0.719 0.000 0.906 318 D HN 0.436 nan 8.370 nan 0.000 0.528 319 D N 0.543 120.854 120.400 -0.147 0.000 2.280 319 D HA 0.289 4.929 4.640 0.000 0.000 0.243 319 D C -1.006 175.267 176.300 -0.044 0.000 1.129 319 D CA -0.565 53.398 54.000 -0.062 0.000 0.848 319 D CB 1.129 41.888 40.800 -0.069 0.000 1.107 319 D HN 0.039 nan 8.370 nan 0.000 0.471 320 L N 5.234 126.479 121.223 0.037 0.000 2.381 320 L HA 0.501 4.842 4.340 0.000 0.000 0.274 320 L C -1.621 175.249 176.870 -0.001 0.000 0.988 320 L CA -0.659 54.213 54.840 0.053 0.000 0.824 320 L CB 1.843 44.008 42.059 0.177 0.000 1.263 320 L HN 0.156 nan 8.230 nan 0.000 0.410 321 V N 5.912 125.778 119.914 -0.079 0.000 2.735 321 V HA 0.801 4.921 4.120 0.000 0.000 0.310 321 V C -1.393 174.527 176.094 -0.289 0.000 1.061 321 V CA -0.376 61.808 62.300 -0.194 0.000 0.913 321 V CB 2.440 34.188 31.823 -0.125 0.000 1.005 321 V HN 0.571 nan 8.190 nan 0.000 0.428 322 V N 7.380 126.938 119.914 -0.594 0.000 2.588 322 V HA 0.585 4.706 4.120 0.000 0.000 0.304 322 V C -0.442 175.395 176.094 -0.427 0.000 1.042 322 V CA -0.456 61.496 62.300 -0.581 0.000 0.877 322 V CB 1.807 33.046 31.823 -0.973 0.000 0.996 322 V HN 0.755 nan 8.190 nan 0.000 0.425 323 I N 4.882 125.334 120.570 -0.197 0.000 2.433 323 I HA 0.736 4.906 4.170 0.000 0.000 0.292 323 I C 0.000 176.056 176.117 -0.103 0.000 1.001 323 I CA -0.292 60.952 61.300 -0.093 0.000 1.119 323 I CB 1.665 39.655 38.000 -0.017 0.000 1.289 323 I HN 0.906 nan 8.210 nan 0.000 0.438 324 C N 2.336 121.578 119.300 -0.096 0.000 3.335 324 C HA 0.564 5.024 4.460 0.000 0.000 0.356 324 C C -0.761 174.161 174.990 -0.114 0.000 1.570 324 C CA -0.916 58.053 59.018 -0.082 0.000 1.271 324 C CB 1.778 29.505 27.740 -0.022 0.000 1.873 324 C HN 0.620 nan 8.230 nan 0.000 0.439 325 E N 1.836 121.987 120.200 -0.081 0.000 2.229 325 E HA 0.313 4.663 4.350 0.000 0.000 0.283 325 E C 0.082 176.660 176.600 -0.037 0.000 1.030 325 E CA 0.456 56.807 56.400 -0.082 0.000 0.836 325 E CB 1.718 31.380 29.700 -0.063 0.000 1.068 325 E HN 0.702 nan 8.360 nan 0.000 0.401 326 S N 1.796 117.483 115.700 -0.022 0.000 2.572 326 S HA 0.227 4.697 4.470 0.000 0.000 0.279 326 S C 0.526 175.140 174.600 0.023 0.000 1.341 326 S CA 0.179 58.411 58.200 0.053 0.000 1.043 326 S CB 0.574 63.858 63.200 0.141 0.000 0.887 326 S HN 0.539 nan 8.310 nan 0.000 0.516 327 A N 3.188 126.029 122.820 0.036 0.000 2.564 327 A HA 0.649 4.969 4.320 0.000 0.000 0.279 327 A C 0.890 178.480 177.584 0.009 0.000 1.232 327 A CA 0.269 52.313 52.037 0.013 0.000 0.950 327 A CB -0.865 18.142 19.000 0.011 0.000 1.138 327 A HN 1.931 nan 8.150 nan 0.000 0.526 328 G N -1.051 107.757 108.800 0.013 0.000 2.699 328 G HA2 -0.012 3.948 3.960 0.000 0.000 0.686 328 G HA3 -0.012 3.948 3.960 0.000 0.000 0.686 328 G C 0.640 175.555 174.900 0.024 0.000 1.301 328 G CA 0.193 45.281 45.100 -0.020 0.000 0.816 328 G HN 1.159 nan 8.290 nan 0.000 0.595 329 T N -1.916 112.630 114.554 -0.014 0.000 2.788 329 T HA -0.180 4.170 4.350 0.000 0.000 0.268 329 T C 2.123 176.857 174.700 0.057 0.000 1.044 329 T CA 2.246 64.382 62.100 0.061 0.000 1.139 329 T CB -0.212 68.661 68.868 0.008 0.000 0.867 329 T HN 0.860 nan 8.240 nan 0.000 0.454 330 Q N 0.660 120.473 119.800 0.021 0.000 2.046 330 Q HA -0.133 4.208 4.340 0.000 0.000 0.200 330 Q C 2.441 178.450 176.000 0.015 0.000 0.975 330 Q CA 1.382 57.194 55.803 0.014 0.000 0.836 330 Q CB -0.022 28.718 28.738 0.003 0.000 0.896 330 Q HN 0.521 nan 8.270 nan 0.000 0.428 331 E N 0.574 120.784 120.200 0.015 0.000 2.150 331 E HA -0.151 4.199 4.350 0.000 0.000 0.193 331 E C 1.622 178.231 176.600 0.015 0.000 0.985 331 E CA 0.981 57.388 56.400 0.012 0.000 0.814 331 E CB -0.038 29.668 29.700 0.010 0.000 0.752 331 E HN 0.473 nan 8.360 nan 0.000 0.466 332 D N 1.005 121.427 120.400 0.037 0.000 2.097 332 D HA -0.106 4.534 4.640 0.000 0.000 0.195 332 D C 1.911 178.198 176.300 -0.022 0.000 0.989 332 D CA 1.466 55.484 54.000 0.029 0.000 0.827 332 D CB -0.294 40.578 40.800 0.119 0.000 0.966 332 D HN 0.131 nan 8.370 nan 0.000 0.456 333 A N 1.090 123.912 122.820 0.003 0.000 1.908 333 A HA -0.096 4.225 4.320 0.000 0.000 0.218 333 A C 2.314 179.880 177.584 -0.031 0.000 1.181 333 A CA 2.461 54.485 52.037 -0.021 0.000 0.627 333 A CB -0.779 18.225 19.000 0.005 0.000 0.818 333 A HN 0.246 nan 8.150 nan 0.000 0.445 334 A N -0.824 121.987 122.820 -0.015 0.000 1.898 334 A HA -0.048 4.272 4.320 0.000 0.000 0.216 334 A C 2.445 180.021 177.584 -0.014 0.000 1.181 334 A CA 1.991 54.021 52.037 -0.011 0.000 0.620 334 A CB -0.906 18.092 19.000 -0.003 0.000 0.819 334 A HN 0.442 nan 8.150 nan 0.000 0.442 335 S N 0.028 115.715 115.700 -0.021 0.000 2.359 335 S HA -0.135 4.335 4.470 0.000 0.000 0.224 335 S C 1.819 176.395 174.600 -0.039 0.000 1.035 335 S CA 1.606 59.794 58.200 -0.020 0.000 1.018 335 S CB -0.473 62.712 63.200 -0.025 0.000 0.876 335 S HN 0.525 nan 8.310 nan 0.000 0.448 336 L N 0.737 121.880 121.223 -0.134 0.000 2.093 336 L HA -0.061 4.279 4.340 0.000 0.000 0.208 336 L C 2.644 179.501 176.870 -0.022 0.000 1.085 336 L CA 1.148 55.855 54.840 -0.222 0.000 0.755 336 L CB -0.636 41.169 42.059 -0.424 0.000 0.904 336 L HN 0.259 nan 8.230 nan 0.000 0.435 337 R N -0.138 120.353 120.500 -0.014 0.000 2.081 337 R HA -0.116 4.224 4.340 0.000 0.000 0.235 337 R C 2.294 178.612 176.300 0.030 0.000 1.131 337 R CA 1.204 57.314 56.100 0.017 0.000 0.960 337 R CB -0.442 29.859 30.300 0.001 0.000 0.856 337 R HN 0.199 nan 8.270 nan 0.000 0.436 338 V N 0.726 120.656 119.914 0.027 0.000 2.358 338 V HA -0.237 3.883 4.120 0.000 0.000 0.246 338 V C 1.945 178.052 176.094 0.022 0.000 1.047 338 V CA 1.686 63.995 62.300 0.016 0.000 1.035 338 V CB -0.594 31.241 31.823 0.019 0.000 0.658 338 V HN 0.214 nan 8.190 nan 0.000 0.452 339 F N 1.590 121.493 119.950 -0.079 0.000 2.091 339 F HA -0.271 4.256 4.527 0.000 0.000 0.299 339 F C 2.442 178.181 175.800 -0.102 0.000 1.103 339 F CA 2.462 60.410 58.000 -0.087 0.000 1.228 339 F CB -0.546 38.400 39.000 -0.091 0.000 0.984 339 F HN 0.124 nan 8.300 nan 0.000 0.477 340 T N -0.024 114.616 114.554 0.143 0.000 2.746 340 T HA -0.195 4.155 4.350 0.000 0.000 0.267 340 T C 1.694 176.384 174.700 -0.017 0.000 1.039 340 T CA 1.736 63.922 62.100 0.143 0.000 1.142 340 T CB -0.358 68.666 68.868 0.259 0.000 0.866 340 T HN 0.396 nan 8.240 nan 0.000 0.444 341 E N 1.003 121.172 120.200 -0.051 0.000 2.058 341 E HA -0.092 4.258 4.350 0.000 0.000 0.194 341 E C 2.565 179.034 176.600 -0.219 0.000 0.997 341 E CA 1.054 57.394 56.400 -0.100 0.000 0.801 341 E CB -0.245 29.411 29.700 -0.075 0.000 0.746 341 E HN 0.480 nan 8.360 nan 0.000 0.450 342 A N 1.227 123.863 122.820 -0.306 0.000 1.858 342 A HA -0.216 4.104 4.320 0.000 0.000 0.216 342 A C 2.164 179.310 177.584 -0.731 0.000 1.190 342 A CA 1.465 53.171 52.037 -0.552 0.000 0.617 342 A CB -0.397 18.323 19.000 -0.465 0.000 0.827 342 A HN 0.132 nan 8.150 nan 0.000 0.443 343 M N -0.226 119.061 119.600 -0.523 0.000 2.108 343 M HA -0.132 4.348 4.480 0.000 0.000 0.261 343 M C 2.190 178.411 176.300 -0.132 0.000 1.066 343 M CA 2.129 57.247 55.300 -0.304 0.000 1.107 343 M CB -2.022 30.326 32.600 -0.420 0.000 1.356 343 M HN 0.473 nan 8.290 nan 0.000 0.406 344 T N 0.020 114.500 114.554 -0.124 0.000 2.746 344 T HA -0.119 4.231 4.350 0.000 0.000 0.267 344 T C 1.982 176.617 174.700 -0.109 0.000 1.039 344 T CA 1.147 63.208 62.100 -0.065 0.000 1.142 344 T CB -0.194 68.644 68.868 -0.048 0.000 0.866 344 T HN 0.381 nan 8.240 nan 0.000 0.444 345 R N 0.022 120.389 120.500 -0.223 0.000 2.096 345 R HA -0.070 4.270 4.340 0.000 0.000 0.235 345 R C 1.682 177.905 176.300 -0.127 0.000 1.127 345 R CA 1.174 57.141 56.100 -0.222 0.000 0.968 345 R CB -0.294 29.803 30.300 -0.339 0.000 0.861 345 R HN 0.434 nan 8.270 nan 0.000 0.440 346 Y N 0.151 120.390 120.300 -0.102 0.000 2.502 346 Y HA 0.086 4.636 4.550 0.000 0.000 0.295 346 Y C 0.846 176.690 175.900 -0.094 0.000 1.193 346 Y CA -0.294 57.731 58.100 -0.125 0.000 1.295 346 Y CB -0.291 38.118 38.460 -0.085 0.000 1.059 346 Y HN -0.036 nan 8.280 nan 0.000 0.514 347 S N 0.064 115.796 115.700 0.054 0.000 3.886 347 S HA -0.109 4.361 4.470 0.000 0.000 0.398 347 S C -0.064 174.550 174.600 0.024 0.000 0.931 347 S CA 0.452 58.671 58.200 0.031 0.000 1.217 347 S CB -1.395 61.815 63.200 0.017 0.000 0.874 347 S HN 0.729 nan 8.310 nan 0.000 0.521 348 A N 2.106 124.963 122.820 0.062 0.000 3.409 348 A HA 0.586 4.907 4.320 0.000 0.000 0.282 348 A C -2.370 175.343 177.584 0.216 0.000 1.064 348 A CA -0.749 51.358 52.037 0.118 0.000 0.889 348 A CB 0.941 20.049 19.000 0.180 0.000 1.251 348 A HN 0.445 nan 8.150 nan 0.000 0.538 349 P HA 0.309 nan 4.420 nan 0.000 0.272 349 P C -2.893 174.458 177.300 0.086 0.000 1.223 349 P CA -1.096 62.062 63.100 0.097 0.000 0.784 349 P CB 0.548 32.231 31.700 -0.029 0.000 0.923 350 P HA 0.095 nan 4.420 nan 0.000 0.277 350 P C 0.793 178.021 177.300 -0.119 0.000 1.240 350 P CA 0.062 63.047 63.100 -0.190 0.000 0.798 350 P CB 0.795 32.368 31.700 -0.212 0.000 0.979 351 G N 2.143 110.865 108.800 -0.129 0.000 2.670 351 G HA2 -0.028 3.932 3.960 0.000 0.000 0.215 351 G HA3 -0.028 3.932 3.960 0.000 0.000 0.215 351 G C -0.067 174.789 174.900 -0.072 0.000 1.359 351 G CA 0.232 45.290 45.100 -0.070 0.000 0.897 351 G HN 0.484 nan 8.290 nan 0.000 0.552 352 D N 2.214 122.569 120.400 -0.075 0.000 2.264 352 D HA 0.302 4.943 4.640 0.000 0.000 0.250 352 D C -2.183 174.070 176.300 -0.079 0.000 1.113 352 D CA -1.003 52.962 54.000 -0.058 0.000 0.871 352 D CB 1.469 42.246 40.800 -0.037 0.000 1.167 352 D HN 0.073 nan 8.370 nan 0.000 0.447 353 P HA 0.083 nan 4.420 nan 0.000 0.265 353 P C -2.386 174.907 177.300 -0.013 0.000 1.193 353 P CA -0.901 62.183 63.100 -0.026 0.000 0.765 353 P CB -0.296 31.400 31.700 -0.007 0.000 0.823 354 P HA 0.115 nan 4.420 nan 0.000 0.272 354 P C -0.555 176.736 177.300 -0.016 0.000 1.223 354 P CA 0.215 63.347 63.100 0.054 0.000 0.784 354 P CB 0.688 32.470 31.700 0.136 0.000 0.923 355 Q N 1.727 121.532 119.800 0.008 0.000 2.347 355 Q HA 0.417 4.757 4.340 0.000 0.000 0.271 355 Q C -2.432 173.556 176.000 -0.019 0.000 1.064 355 Q CA -2.084 53.708 55.803 -0.018 0.000 0.800 355 Q CB 2.091 30.834 28.738 0.008 0.000 1.304 355 Q HN 0.382 nan 8.270 nan 0.000 0.438 356 P HA 0.159 nan 4.420 nan 0.000 0.271 356 P C -0.522 176.620 177.300 -0.264 0.000 1.216 356 P CA -0.047 62.954 63.100 -0.165 0.000 0.776 356 P CB 1.164 32.753 31.700 -0.185 0.000 0.881 357 E N 1.963 121.963 120.200 -0.333 0.000 2.238 357 E HA 0.231 4.582 4.350 0.000 0.000 0.267 357 E C -0.541 175.858 176.600 -0.335 0.000 0.887 357 E CA -0.453 55.799 56.400 -0.246 0.000 0.769 357 E CB 1.530 31.198 29.700 -0.053 0.000 1.187 357 E HN 0.441 nan 8.360 nan 0.000 0.416 358 Y N -0.354 120.093 120.300 0.245 0.000 2.500 358 Y HA 0.168 4.718 4.550 0.000 0.000 0.246 358 Y C 0.256 176.407 175.900 0.419 0.000 1.146 358 Y CA -0.435 57.868 58.100 0.338 0.000 1.230 358 Y CB 1.003 39.563 38.460 0.167 0.000 1.214 358 Y HN 0.263 nan 8.280 nan 0.000 0.526 359 D N 0.463 121.030 120.400 0.279 0.000 2.471 359 D HA 0.126 4.766 4.640 0.000 0.000 0.245 359 D C 0.757 176.855 176.300 -0.337 0.000 1.116 359 D CA -0.352 53.679 54.000 0.051 0.000 0.853 359 D CB 1.620 42.450 40.800 0.050 0.000 1.123 359 D HN 0.085 nan 8.370 nan 0.000 0.540 360 L N 4.311 125.003 121.223 -0.886 0.000 2.081 360 L HA -0.126 4.214 4.340 0.000 0.000 0.212 360 L C 1.540 178.073 176.870 -0.562 0.000 1.080 360 L CA 1.964 56.082 54.840 -1.203 0.000 0.754 360 L CB -0.320 40.786 42.059 -1.587 0.000 0.893 360 L HN 0.531 nan 8.230 nan 0.000 0.433 361 E N -0.767 119.216 120.200 -0.361 0.000 2.409 361 E HA -0.135 4.215 4.350 0.000 0.000 0.198 361 E C 1.880 178.391 176.600 -0.148 0.000 1.024 361 E CA 0.766 57.040 56.400 -0.210 0.000 0.861 361 E CB -0.141 29.484 29.700 -0.125 0.000 0.788 361 E HN 0.562 nan 8.360 nan 0.000 0.521 362 L N 0.691 121.825 121.223 -0.149 0.000 2.607 362 L HA 0.215 4.556 4.340 0.000 0.000 0.228 362 L C 0.749 177.564 176.870 -0.092 0.000 1.123 362 L CA -0.169 54.619 54.840 -0.087 0.000 0.890 362 L CB 0.237 42.270 42.059 -0.043 0.000 1.103 362 L HN 0.018 nan 8.230 nan 0.000 0.468 363 I N 0.494 120.975 120.570 -0.149 0.000 2.396 363 I HA 0.063 4.233 4.170 0.000 0.000 0.289 363 I C 0.088 176.151 176.117 -0.091 0.000 1.056 363 I CA 0.305 61.533 61.300 -0.119 0.000 1.365 363 I CB 1.097 38.997 38.000 -0.168 0.000 1.407 363 I HN -0.067 nan 8.210 nan 0.000 0.509 364 T N 5.313 119.838 114.554 -0.048 0.000 2.749 364 T HA 0.431 4.781 4.350 0.000 0.000 0.287 364 T C -0.197 174.495 174.700 -0.014 0.000 0.970 364 T CA -0.582 61.503 62.100 -0.025 0.000 0.980 364 T CB 0.804 69.666 68.868 -0.010 0.000 0.924 364 T HN 0.726 nan 8.240 nan 0.000 0.456 365 S N 1.067 116.761 115.700 -0.010 0.000 2.548 365 S HA 0.406 4.876 4.470 0.000 0.000 0.276 365 S C 0.097 174.706 174.600 0.017 0.000 1.129 365 S CA -0.801 57.395 58.200 -0.007 0.000 0.931 365 S CB 0.582 63.761 63.200 -0.035 0.000 1.068 365 S HN 0.880 nan 8.310 nan 0.000 0.480 366 C N 2.363 121.675 119.300 0.021 0.000 4.167 366 C HA -0.167 4.293 4.460 0.000 0.000 0.302 366 C C 1.447 176.503 174.990 0.110 0.000 1.384 366 C CA 0.748 59.802 59.018 0.059 0.000 2.041 366 C CB -3.287 24.485 27.740 0.052 0.000 1.303 366 C HN 1.667 nan 8.230 nan 0.000 0.718 367 S N -1.787 113.964 115.700 0.084 0.000 3.257 367 S HA -0.212 4.258 4.470 0.000 0.000 0.300 367 S C 0.356 175.013 174.600 0.095 0.000 1.275 367 S CA 1.389 59.640 58.200 0.085 0.000 1.023 367 S CB -0.750 62.513 63.200 0.105 0.000 1.180 367 S HN 1.010 nan 8.310 nan 0.000 0.660 368 S N 1.776 117.540 115.700 0.107 0.000 2.634 368 S HA 0.764 5.234 4.470 0.000 0.000 0.296 368 S C -0.371 174.261 174.600 0.054 0.000 1.104 368 S CA -0.891 57.393 58.200 0.139 0.000 0.920 368 S CB 1.740 65.085 63.200 0.243 0.000 1.111 368 S HN 0.594 nan 8.310 nan 0.000 0.493 369 N N -0.629 118.093 118.700 0.036 0.000 2.329 369 N HA 0.381 5.121 4.740 0.000 0.000 0.282 369 N C -1.456 173.995 175.510 -0.097 0.000 1.198 369 N CA -0.572 52.449 53.050 -0.048 0.000 0.790 369 N CB 1.050 39.499 38.487 -0.064 0.000 1.579 369 N HN 0.318 nan 8.380 nan 0.000 0.475 370 V N 0.698 120.515 119.914 -0.162 0.000 2.637 370 V HA 0.306 4.426 4.120 0.000 0.000 0.296 370 V C 0.600 176.556 176.094 -0.230 0.000 1.046 370 V CA 0.249 62.423 62.300 -0.210 0.000 1.066 370 V CB 0.773 32.446 31.823 -0.250 0.000 0.968 370 V HN 0.853 nan 8.190 nan 0.000 0.483 371 S N 3.131 118.610 115.700 -0.367 0.000 2.732 371 S HA 0.785 5.255 4.470 0.000 0.000 0.293 371 S C -1.283 173.178 174.600 -0.233 0.000 1.159 371 S CA -0.492 57.524 58.200 -0.307 0.000 0.847 371 S CB 2.075 65.078 63.200 -0.329 0.000 1.169 371 S HN 0.613 nan 8.310 nan 0.000 0.501 372 V N 1.188 121.081 119.914 -0.034 0.000 2.656 372 V HA 0.955 5.075 4.120 0.000 0.000 0.307 372 V C -0.170 175.941 176.094 0.028 0.000 1.051 372 V CA 0.295 62.563 62.300 -0.054 0.000 0.893 372 V CB 1.069 32.748 31.823 -0.240 0.000 0.999 372 V HN 1.246 nan 8.190 nan 0.000 0.426 373 A N 5.082 127.806 122.820 -0.160 0.000 2.548 373 A HA 0.875 5.195 4.320 0.000 0.000 0.282 373 A C -1.149 176.028 177.584 -0.678 0.000 1.288 373 A CA -0.587 51.197 52.037 -0.421 0.000 0.748 373 A CB 1.707 20.219 19.000 -0.814 0.000 1.339 373 A HN 0.905 nan 8.150 nan 0.000 0.475 374 H N 0.293 119.012 119.070 -0.584 0.000 2.717 374 H HA 0.375 4.931 4.556 0.000 0.000 0.366 374 H C -1.166 173.829 175.328 -0.555 0.000 1.132 374 H CA -0.497 55.219 56.048 -0.553 0.000 1.180 374 H CB 1.865 31.252 29.762 -0.625 0.000 1.678 374 H HN 0.896 nan 8.280 nan 0.000 0.537 375 D N 0.880 121.184 120.400 -0.160 0.000 2.478 375 D HA 0.187 4.827 4.640 0.000 0.000 0.269 375 D C 1.343 177.743 176.300 0.167 0.000 1.232 375 D CA -0.432 53.554 54.000 -0.023 0.000 1.059 375 D CB 0.364 41.149 40.800 -0.024 0.000 1.104 375 D HN 0.456 nan 8.370 nan 0.000 0.566 376 A N -0.224 122.690 122.820 0.157 0.000 1.940 376 A HA -0.165 4.155 4.320 0.000 0.000 0.219 376 A C 2.104 179.764 177.584 0.126 0.000 1.176 376 A CA 1.963 54.089 52.037 0.149 0.000 0.631 376 A CB -1.062 17.988 19.000 0.082 0.000 0.814 376 A HN 0.486 nan 8.150 nan 0.000 0.446 377 S N -1.703 114.053 115.700 0.094 0.000 2.515 377 S HA 0.273 4.743 4.470 0.000 0.000 0.231 377 S C 1.525 176.177 174.600 0.086 0.000 0.987 377 S CA 1.070 59.312 58.200 0.069 0.000 0.936 377 S CB -0.162 63.065 63.200 0.044 0.000 0.766 377 S HN 1.714 nan 8.310 nan 0.000 0.528 378 G N 1.721 110.603 108.800 0.137 0.000 2.157 378 G HA2 -0.281 3.679 3.960 0.000 0.000 0.239 378 G HA3 -0.281 3.679 3.960 0.000 0.000 0.239 378 G C 0.012 174.995 174.900 0.139 0.000 0.982 378 G CA 0.233 45.418 45.100 0.141 0.000 0.650 378 G HN 0.563 nan 8.290 nan 0.000 0.527 379 K N 0.961 121.401 120.400 0.067 0.000 2.276 379 K HA 0.491 4.811 4.320 0.000 0.000 0.283 379 K C 0.796 177.330 176.600 -0.110 0.000 1.044 379 K CA -0.811 55.478 56.287 0.003 0.000 0.944 379 K CB 0.389 32.881 32.500 -0.013 0.000 1.012 379 K HN 0.260 nan 8.250 nan 0.000 0.472 380 R N 2.042 122.418 120.500 -0.207 0.000 2.538 380 R HA 0.028 4.368 4.340 0.000 0.000 0.282 380 R C -0.469 175.585 176.300 -0.411 0.000 1.009 380 R CA 0.014 55.823 56.100 -0.485 0.000 1.063 380 R CB 0.798 30.817 30.300 -0.469 0.000 0.945 380 R HN 0.397 nan 8.270 nan 0.000 0.414 381 V N 5.663 125.301 119.914 -0.461 0.000 2.577 381 V HA 0.333 4.453 4.120 0.000 0.000 0.303 381 V C -1.328 174.609 176.094 -0.260 0.000 1.042 381 V CA -0.776 61.354 62.300 -0.283 0.000 0.872 381 V CB 1.220 32.939 31.823 -0.173 0.000 0.998 381 V HN 0.584 nan 8.190 nan 0.000 0.423 382 Y N 7.405 127.690 120.300 -0.025 0.000 2.304 382 Y HA 0.643 5.193 4.550 0.000 0.000 0.327 382 Y C 0.101 176.055 175.900 0.090 0.000 1.209 382 Y CA 0.219 58.311 58.100 -0.013 0.000 1.299 382 Y CB 1.143 39.558 38.460 -0.076 0.000 1.249 382 Y HN 0.801 nan 8.280 nan 0.000 0.519 383 Y N 0.094 120.456 120.300 0.103 0.000 2.670 383 Y HA 0.682 5.233 4.550 0.000 0.000 0.334 383 Y C -2.344 173.608 175.900 0.087 0.000 1.185 383 Y CA -1.932 56.205 58.100 0.062 0.000 1.053 383 Y CB 0.678 39.148 38.460 0.016 0.000 1.298 383 Y HN 0.434 nan 8.280 nan 0.000 0.459 384 L N 2.039 123.315 121.223 0.088 0.000 2.295 384 L HA 0.763 5.103 4.340 0.000 0.000 0.285 384 L C -0.003 177.042 176.870 0.291 0.000 1.035 384 L CA 0.257 55.136 54.840 0.065 0.000 0.806 384 L CB 1.575 43.697 42.059 0.104 0.000 1.214 384 L HN 1.019 nan 8.230 nan 0.000 0.426 385 T N 4.159 118.853 114.554 0.232 0.000 2.804 385 T HA 0.862 5.212 4.350 0.000 0.000 0.290 385 T C -1.125 173.749 174.700 0.290 0.000 1.099 385 T CA -0.643 61.702 62.100 0.409 0.000 1.011 385 T CB 1.210 70.289 68.868 0.351 0.000 1.291 385 T HN 0.800 nan 8.240 nan 0.000 0.523 386 R N 0.597 121.202 120.500 0.175 0.000 2.752 386 R HA 0.493 4.834 4.340 0.000 0.000 0.271 386 R C -1.403 174.752 176.300 -0.241 0.000 1.026 386 R CA -0.999 55.071 56.100 -0.051 0.000 0.901 386 R CB 0.538 30.747 30.300 -0.152 0.000 1.243 386 R HN 0.515 nan 8.270 nan 0.000 0.463 387 D N 2.084 122.337 120.400 -0.245 0.000 2.487 387 D HA 0.033 4.673 4.640 0.000 0.000 0.243 387 D C -1.345 174.592 176.300 -0.605 0.000 1.154 387 D CA -1.246 52.553 54.000 -0.335 0.000 0.876 387 D CB 1.247 41.934 40.800 -0.188 0.000 1.161 387 D HN 0.363 nan 8.370 nan 0.000 0.478 388 P HA -0.005 nan 4.420 nan 0.000 0.249 388 P C 1.110 178.073 177.300 -0.562 0.000 1.229 388 P CA 0.151 62.541 63.100 -1.182 0.000 0.788 388 P CB 0.308 31.221 31.700 -1.311 0.000 1.072 389 T N -0.128 114.222 114.554 -0.340 0.000 2.622 389 T HA -0.125 4.225 4.350 0.000 0.000 0.266 389 T C 1.788 176.424 174.700 -0.107 0.000 1.047 389 T CA 2.346 64.349 62.100 -0.162 0.000 1.159 389 T CB -1.080 67.738 68.868 -0.084 0.000 0.863 389 T HN 0.195 nan 8.240 nan 0.000 0.422 390 T N 2.241 116.736 114.554 -0.099 0.000 2.708 390 T HA -0.048 4.302 4.350 0.000 0.000 0.266 390 T C -0.553 174.101 174.700 -0.077 0.000 1.037 390 T CA 1.175 63.243 62.100 -0.053 0.000 1.146 390 T CB -1.242 67.631 68.868 0.009 0.000 0.865 390 T HN 0.324 nan 8.240 nan 0.000 0.435 391 P HA -0.049 nan 4.420 nan 0.000 0.216 391 P C 1.474 178.798 177.300 0.040 0.000 1.153 391 P CA 1.036 64.122 63.100 -0.023 0.000 0.858 391 P CB -0.199 31.449 31.700 -0.088 0.000 0.789 392 L N -1.547 119.660 121.223 -0.027 0.000 2.109 392 L HA -0.098 4.242 4.340 0.000 0.000 0.207 392 L C 2.514 179.425 176.870 0.068 0.000 1.086 392 L CA 1.322 56.179 54.840 0.028 0.000 0.760 392 L CB -1.223 40.816 42.059 -0.033 0.000 0.910 392 L HN -0.064 nan 8.230 nan 0.000 0.437 393 A N 0.492 123.338 122.820 0.043 0.000 1.883 393 A HA -0.235 4.085 4.320 0.000 0.000 0.217 393 A C 2.411 180.062 177.584 0.111 0.000 1.186 393 A CA 1.752 53.834 52.037 0.075 0.000 0.624 393 A CB -0.492 18.526 19.000 0.030 0.000 0.822 393 A HN 0.329 nan 8.150 nan 0.000 0.444 394 R N -0.771 119.765 120.500 0.060 0.000 2.075 394 R HA -0.003 4.337 4.340 0.000 0.000 0.232 394 R C 2.516 178.962 176.300 0.242 0.000 1.126 394 R CA 1.066 57.218 56.100 0.087 0.000 0.963 394 R CB -0.486 29.803 30.300 -0.018 0.000 0.858 394 R HN 0.507 nan 8.270 nan 0.000 0.435 395 A N 1.448 124.436 122.820 0.280 0.000 1.948 395 A HA -0.188 4.132 4.320 0.000 0.000 0.220 395 A C 2.368 180.201 177.584 0.415 0.000 1.177 395 A CA 1.866 54.191 52.037 0.480 0.000 0.636 395 A CB -0.647 18.674 19.000 0.534 0.000 0.815 395 A HN 0.417 nan 8.150 nan 0.000 0.449 396 A N -1.471 121.500 122.820 0.251 0.000 1.902 396 A HA -0.177 4.143 4.320 0.000 0.000 0.217 396 A C 2.100 179.804 177.584 0.199 0.000 1.181 396 A CA 1.347 53.489 52.037 0.174 0.000 0.623 396 A CB -0.857 18.228 19.000 0.142 0.000 0.818 396 A HN 0.826 nan 8.150 nan 0.000 0.443 397 W N 1.005 122.350 121.300 0.075 0.000 2.338 397 W HA -0.160 4.500 4.660 0.000 0.000 0.304 397 W C 1.728 178.296 176.519 0.082 0.000 1.212 397 W CA 2.002 59.378 57.345 0.052 0.000 1.264 397 W CB -0.294 29.180 29.460 0.022 0.000 1.142 397 W HN 0.557 nan 8.180 nan 0.000 0.512 398 E N -0.904 119.557 120.200 0.435 0.000 2.274 398 E HA -0.135 4.215 4.350 0.000 0.000 0.194 398 E C 1.959 178.744 176.600 0.308 0.000 0.996 398 E CA 1.521 58.153 56.400 0.388 0.000 0.840 398 E CB -0.183 29.792 29.700 0.459 0.000 0.772 398 E HN 0.089 nan 8.360 nan 0.000 0.491 399 T N 0.402 115.118 114.554 0.270 0.000 2.788 399 T HA -0.115 4.236 4.350 0.000 0.000 0.268 399 T C 1.813 176.501 174.700 -0.020 0.000 1.044 399 T CA 1.316 63.491 62.100 0.125 0.000 1.139 399 T CB 0.010 68.961 68.868 0.138 0.000 0.867 399 T HN 0.232 nan 8.240 nan 0.000 0.454 400 A N 0.185 122.957 122.820 -0.080 0.000 2.197 400 A HA 0.308 4.629 4.320 0.000 0.000 0.210 400 A C 0.998 178.458 177.584 -0.207 0.000 1.180 400 A CA -0.004 51.931 52.037 -0.171 0.000 0.846 400 A CB 0.442 19.299 19.000 -0.237 0.000 0.884 400 A HN 0.118 nan 8.150 nan 0.000 0.487 401 R N 0.130 120.532 120.500 -0.162 0.000 2.628 401 R HA 0.369 4.709 4.340 0.000 0.000 0.288 401 R C -1.600 174.688 176.300 -0.020 0.000 0.980 401 R CA -0.549 55.490 56.100 -0.100 0.000 0.891 401 R CB 0.918 31.201 30.300 -0.029 0.000 1.188 401 R HN 0.484 nan 8.270 nan 0.000 0.450 402 H N 0.768 119.908 119.070 0.117 0.000 2.803 402 H HA 0.159 4.716 4.556 0.000 0.000 0.330 402 H C 0.408 175.812 175.328 0.127 0.000 1.057 402 H CA 0.670 56.790 56.048 0.120 0.000 1.458 402 H CB 0.827 30.637 29.762 0.080 0.000 1.470 402 H HN 0.510 nan 8.280 nan 0.000 0.560 403 T N 0.726 115.420 114.554 0.233 0.000 2.908 403 T HA 0.211 4.561 4.350 0.000 0.000 0.290 403 T C -1.637 173.081 174.700 0.030 0.000 1.034 403 T CA -2.015 60.163 62.100 0.130 0.000 1.010 403 T CB 1.921 70.860 68.868 0.118 0.000 1.068 403 T HN 0.337 nan 8.240 nan 0.000 0.481 404 P HA 0.029 nan 4.420 nan 0.000 0.216 404 P C 0.106 177.240 177.300 -0.278 0.000 1.150 404 P CA 0.509 63.469 63.100 -0.234 0.000 0.837 404 P CB 0.031 31.554 31.700 -0.295 0.000 0.786 405 V N 1.807 121.621 119.914 -0.166 0.000 2.448 405 V HA 0.239 4.360 4.120 0.000 0.000 0.295 405 V C 0.032 176.058 176.094 -0.113 0.000 1.025 405 V CA -0.754 61.461 62.300 -0.141 0.000 0.859 405 V CB 1.565 33.328 31.823 -0.101 0.000 0.988 405 V HN 0.018 nan 8.190 nan 0.000 0.431 406 N N 3.038 121.630 118.700 -0.180 0.000 2.645 406 N HA 0.084 4.825 4.740 0.000 0.000 0.233 406 N C 1.323 176.611 175.510 -0.369 0.000 1.058 406 N CA 0.128 53.012 53.050 -0.276 0.000 0.942 406 N CB 1.712 39.913 38.487 -0.477 0.000 1.210 406 N HN 0.831 nan 8.380 nan 0.000 0.512 407 S N 2.308 117.910 115.700 -0.164 0.000 2.382 407 S HA -0.125 4.346 4.470 0.000 0.000 0.228 407 S C 1.912 176.456 174.600 -0.094 0.000 1.027 407 S CA 0.290 58.432 58.200 -0.096 0.000 0.991 407 S CB -0.449 62.745 63.200 -0.009 0.000 0.823 407 S HN 0.791 nan 8.310 nan 0.000 0.469 408 W N 1.581 122.775 121.300 -0.176 0.000 2.321 408 W HA -0.108 4.552 4.660 0.000 0.000 0.306 408 W C 1.745 178.163 176.519 -0.168 0.000 1.217 408 W CA 0.732 57.916 57.345 -0.268 0.000 1.257 408 W CB -1.105 27.767 29.460 -0.980 0.000 1.145 408 W HN 0.384 nan 8.180 nan 0.000 0.509 409 L N 2.804 123.373 121.223 -1.090 0.000 2.072 409 L HA 0.185 4.525 4.340 0.000 0.000 0.205 409 L C 2.697 179.345 176.870 -0.369 0.000 1.079 409 L CA 2.780 57.029 54.840 -0.984 0.000 0.752 409 L CB -1.389 39.849 42.059 -1.368 0.000 0.906 409 L HN 0.047 nan 8.230 nan 0.000 0.436 410 G N -0.467 108.149 108.800 -0.306 0.000 2.446 410 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 410 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 410 G C 1.470 176.368 174.900 -0.003 0.000 1.168 410 G CA 0.852 45.863 45.100 -0.148 0.000 0.771 410 G HN 0.448 nan 8.290 nan 0.000 0.551 411 N N 0.564 119.320 118.700 0.094 0.000 2.166 411 N HA -0.031 4.709 4.740 0.000 0.000 0.186 411 N C 2.246 177.889 175.510 0.222 0.000 1.019 411 N CA 0.711 53.941 53.050 0.300 0.000 0.856 411 N CB -0.193 38.534 38.487 0.401 0.000 0.993 411 N HN 0.359 nan 8.380 nan 0.000 0.426 412 I N 0.791 121.448 120.570 0.145 0.000 2.286 412 I HA -0.207 3.964 4.170 0.000 0.000 0.248 412 I C 2.007 178.167 176.117 0.072 0.000 1.115 412 I CA 0.783 62.154 61.300 0.119 0.000 1.392 412 I CB -0.098 38.042 38.000 0.233 0.000 1.065 412 I HN 0.046 nan 8.210 nan 0.000 0.418 413 I N -0.112 120.504 120.570 0.076 0.000 2.163 413 I HA -0.288 3.882 4.170 0.000 0.000 0.240 413 I C 2.459 178.668 176.117 0.154 0.000 1.081 413 I CA 1.256 62.631 61.300 0.126 0.000 1.353 413 I CB -0.221 37.844 38.000 0.107 0.000 1.054 413 I HN 0.200 nan 8.210 nan 0.000 0.407 414 M N -0.731 118.886 119.600 0.028 0.000 2.288 414 M HA -0.103 4.377 4.480 0.000 0.000 0.266 414 M C 1.061 177.141 176.300 -0.366 0.000 1.072 414 M CA 1.669 56.878 55.300 -0.150 0.000 1.132 414 M CB -0.682 31.729 32.600 -0.315 0.000 1.386 414 M HN 0.203 nan 8.290 nan 0.000 0.432 415 Y N -0.610 119.671 120.300 -0.033 0.000 2.720 415 Y HA 0.474 5.025 4.550 0.000 0.000 0.268 415 Y C 1.820 177.464 175.900 -0.427 0.000 1.142 415 Y CA -0.284 57.684 58.100 -0.221 0.000 1.193 415 Y CB -0.877 37.379 38.460 -0.340 0.000 1.176 415 Y HN 0.151 nan 8.280 nan 0.000 0.542 416 A N 1.163 123.772 122.820 -0.351 0.000 1.927 416 A HA -0.196 4.124 4.320 0.000 0.000 0.220 416 A C -0.357 176.945 177.584 -0.469 0.000 1.185 416 A CA 1.872 53.658 52.037 -0.419 0.000 0.639 416 A CB -1.469 17.238 19.000 -0.487 0.000 0.820 416 A HN 0.285 nan 8.150 nan 0.000 0.451 417 P HA 0.031 nan 4.420 nan 0.000 0.237 417 P C 0.602 177.645 177.300 -0.428 0.000 1.178 417 P CA 1.183 64.013 63.100 -0.451 0.000 0.766 417 P CB -0.486 30.968 31.700 -0.411 0.000 0.876 418 T N -2.687 111.622 114.554 -0.409 0.000 2.899 418 T HA 0.128 4.479 4.350 0.000 0.000 0.295 418 T C 1.111 175.419 174.700 -0.654 0.000 1.033 418 T CA -0.648 61.168 62.100 -0.474 0.000 1.084 418 T CB 0.629 69.005 68.868 -0.819 0.000 0.979 418 T HN -0.194 nan 8.240 nan 0.000 0.532 419 L N 2.105 122.842 121.223 -0.810 0.000 2.042 419 L HA 0.024 4.364 4.340 0.000 0.000 0.210 419 L C 2.391 178.952 176.870 -0.515 0.000 1.076 419 L CA 1.708 56.024 54.840 -0.873 0.000 0.749 419 L CB -0.879 40.572 42.059 -1.014 0.000 0.893 419 L HN 0.926 nan 8.230 nan 0.000 0.432 420 W N -1.155 119.941 121.300 -0.340 0.000 2.476 420 W HA 0.120 4.780 4.660 0.000 0.000 0.281 420 W C 1.957 178.342 176.519 -0.222 0.000 1.230 420 W CA 0.707 57.889 57.345 -0.272 0.000 1.287 420 W CB -1.266 28.069 29.460 -0.208 0.000 1.108 420 W HN 0.295 nan 8.180 nan 0.000 0.567 421 A N 1.887 124.287 122.820 -0.699 0.000 1.929 421 A HA -0.091 4.229 4.320 0.000 0.000 0.216 421 A C 2.248 179.686 177.584 -0.243 0.000 1.176 421 A CA 1.480 53.241 52.037 -0.459 0.000 0.628 421 A CB -0.678 17.901 19.000 -0.702 0.000 0.816 421 A HN 0.281 nan 8.150 nan 0.000 0.444 422 R N -0.943 119.334 120.500 -0.372 0.000 2.057 422 R HA 0.059 4.399 4.340 0.000 0.000 0.229 422 R C 2.236 178.350 176.300 -0.310 0.000 1.136 422 R CA 1.689 57.585 56.100 -0.340 0.000 0.952 422 R CB -0.346 29.616 30.300 -0.563 0.000 0.848 422 R HN 0.488 nan 8.270 nan 0.000 0.430 423 M N -0.274 119.005 119.600 -0.536 0.000 2.288 423 M HA -0.014 4.466 4.480 0.000 0.000 0.266 423 M C 1.882 178.098 176.300 -0.140 0.000 1.072 423 M CA 1.485 56.512 55.300 -0.455 0.000 1.132 423 M CB 0.112 32.397 32.600 -0.525 0.000 1.386 423 M HN 0.125 nan 8.290 nan 0.000 0.432 424 I N -0.782 119.576 120.570 -0.352 0.000 2.962 424 I HA -0.091 4.080 4.170 0.000 0.000 0.246 424 I C 2.071 178.022 176.117 -0.277 0.000 1.091 424 I CA 0.311 61.150 61.300 -0.767 0.000 1.469 424 I CB -0.208 37.283 38.000 -0.848 0.000 1.324 424 I HN 0.113 nan 8.210 nan 0.000 0.461 425 L N 0.284 121.525 121.223 0.029 0.000 2.017 425 L HA -0.204 4.136 4.340 0.000 0.000 0.208 425 L C 2.684 179.848 176.870 0.491 0.000 1.073 425 L CA 1.652 56.700 54.840 0.346 0.000 0.745 425 L CB -0.478 41.814 42.059 0.388 0.000 0.894 425 L HN 0.283 nan 8.230 nan 0.000 0.432 426 M N -0.805 119.051 119.600 0.426 0.000 2.067 426 M HA -0.192 4.288 4.480 0.000 0.000 0.260 426 M C 2.357 179.160 176.300 0.839 0.000 1.069 426 M CA 2.176 57.848 55.300 0.619 0.000 1.117 426 M CB -0.745 32.036 32.600 0.303 0.000 1.334 426 M HN 0.257 nan 8.290 nan 0.000 0.407 427 T N -1.189 113.828 114.554 0.771 0.000 2.652 427 T HA -0.249 4.101 4.350 0.000 0.000 0.267 427 T C 1.672 176.662 174.700 0.483 0.000 1.039 427 T CA 2.068 64.582 62.100 0.689 0.000 1.153 427 T CB -0.638 68.676 68.868 0.743 0.000 0.863 427 T HN 0.452 nan 8.240 nan 0.000 0.428 428 H N 0.397 119.634 119.070 0.279 0.000 2.290 428 H HA -0.034 4.522 4.556 0.000 0.000 0.298 428 H C 1.804 177.003 175.328 -0.214 0.000 1.087 428 H CA 1.686 57.763 56.048 0.048 0.000 1.291 428 H CB -0.534 29.102 29.762 -0.210 0.000 1.369 428 H HN 0.373 nan 8.280 nan 0.000 0.492 429 F N -1.267 118.619 119.950 -0.106 0.000 2.293 429 F HA 0.013 4.540 4.527 0.000 0.000 0.297 429 F C 1.984 177.556 175.800 -0.380 0.000 1.089 429 F CA 0.425 58.096 58.000 -0.548 0.000 1.377 429 F CB -0.452 37.777 39.000 -1.284 0.000 1.051 429 F HN 0.131 nan 8.300 nan 0.000 0.511 430 F N -0.568 119.454 119.950 0.120 0.000 2.234 430 F HA -0.201 4.326 4.527 0.000 0.000 0.299 430 F C 2.724 178.538 175.800 0.024 0.000 1.087 430 F CA 1.498 59.590 58.000 0.152 0.000 1.340 430 F CB -0.858 38.346 39.000 0.341 0.000 1.031 430 F HN -0.110 nan 8.300 nan 0.000 0.500 431 S N 0.458 116.220 115.700 0.102 0.000 2.356 431 S HA -0.192 4.278 4.470 0.000 0.000 0.223 431 S C 2.138 176.682 174.600 -0.094 0.000 1.032 431 S CA 1.514 59.703 58.200 -0.018 0.000 1.005 431 S CB -0.481 62.689 63.200 -0.050 0.000 0.867 431 S HN 0.305 nan 8.310 nan 0.000 0.449 432 I N 1.380 121.821 120.570 -0.216 0.000 2.208 432 I HA -0.205 3.965 4.170 0.000 0.000 0.245 432 I C 2.172 178.231 176.117 -0.097 0.000 1.097 432 I CA 1.175 62.349 61.300 -0.209 0.000 1.363 432 I CB -0.347 37.452 38.000 -0.335 0.000 1.051 432 I HN 0.315 nan 8.210 nan 0.000 0.413 433 L N -0.134 121.037 121.223 -0.087 0.000 2.093 433 L HA -0.205 4.135 4.340 0.000 0.000 0.208 433 L C 2.535 179.418 176.870 0.021 0.000 1.085 433 L CA 1.155 55.978 54.840 -0.029 0.000 0.755 433 L CB -0.542 41.468 42.059 -0.081 0.000 0.904 433 L HN 0.273 nan 8.230 nan 0.000 0.435 434 L N -0.063 121.185 121.223 0.042 0.000 1.989 434 L HA -0.228 4.112 4.340 0.000 0.000 0.211 434 L C 2.895 179.777 176.870 0.020 0.000 1.071 434 L CA 1.435 56.306 54.840 0.052 0.000 0.749 434 L CB -0.650 41.442 42.059 0.055 0.000 0.890 434 L HN 0.247 nan 8.230 nan 0.000 0.431 435 A N -1.107 121.710 122.820 -0.004 0.000 1.972 435 A HA -0.200 4.120 4.320 0.000 0.000 0.219 435 A C 2.122 179.705 177.584 -0.001 0.000 1.169 435 A CA 1.326 53.356 52.037 -0.012 0.000 0.635 435 A CB -0.271 18.709 19.000 -0.033 0.000 0.810 435 A HN 0.436 nan 8.150 nan 0.000 0.446 436 Q N -0.799 119.005 119.800 0.006 0.000 2.424 436 Q HA 0.049 4.389 4.340 0.000 0.000 0.204 436 Q C -0.403 175.614 176.000 0.029 0.000 0.933 436 Q CA 0.502 56.318 55.803 0.021 0.000 0.929 436 Q CB -0.047 28.712 28.738 0.035 0.000 1.037 436 Q HN 0.786 nan 8.270 nan 0.000 0.511 437 E N 0.549 120.767 120.200 0.031 0.000 2.252 437 E HA -0.248 4.102 4.350 0.000 0.000 0.218 437 E C -0.236 176.391 176.600 0.046 0.000 1.253 437 E CA 0.248 56.672 56.400 0.039 0.000 0.705 437 E CB -1.154 28.565 29.700 0.032 0.000 1.172 437 E HN 0.403 nan 8.360 nan 0.000 0.369 438 Q N -0.378 119.453 119.800 0.052 0.000 2.157 438 Q HA 0.225 4.565 4.340 0.000 0.000 0.229 438 Q C 1.579 177.621 176.000 0.070 0.000 0.827 438 Q CA -0.266 55.573 55.803 0.060 0.000 1.055 438 Q CB 0.493 29.272 28.738 0.068 0.000 1.157 438 Q HN 0.395 nan 8.270 nan 0.000 0.482 439 L N 0.128 121.397 121.223 0.077 0.000 2.127 439 L HA -0.215 4.125 4.340 0.000 0.000 0.211 439 L C 1.865 178.798 176.870 0.104 0.000 1.089 439 L CA 1.459 56.359 54.840 0.100 0.000 0.757 439 L CB 0.013 42.161 42.059 0.149 0.000 0.899 439 L HN 0.293 nan 8.230 nan 0.000 0.434 440 E N -0.342 119.910 120.200 0.086 0.000 2.442 440 E HA -0.050 4.301 4.350 0.000 0.000 0.195 440 E C 0.730 177.371 176.600 0.068 0.000 1.030 440 E CA -0.076 56.370 56.400 0.078 0.000 0.869 440 E CB 0.392 30.131 29.700 0.064 0.000 0.857 440 E HN 0.117 nan 8.360 nan 0.000 0.505 441 K N 1.172 121.613 120.400 0.068 0.000 2.349 441 K HA 0.249 4.569 4.320 0.000 0.000 0.289 441 K C -0.728 175.910 176.600 0.065 0.000 1.064 441 K CA -0.296 56.027 56.287 0.061 0.000 0.947 441 K CB 0.756 33.291 32.500 0.058 0.000 1.007 441 K HN -0.028 nan 8.250 nan 0.000 0.478 442 A N 5.412 128.265 122.820 0.055 0.000 2.477 442 A HA 0.290 4.610 4.320 0.000 0.000 0.246 442 A C -0.430 177.178 177.584 0.039 0.000 1.078 442 A CA -0.159 51.909 52.037 0.052 0.000 0.770 442 A CB 0.107 19.142 19.000 0.057 0.000 1.011 442 A HN 0.776 nan 8.150 nan 0.000 0.494 443 L N 1.932 123.163 121.223 0.014 0.000 2.354 443 L HA 0.386 4.726 4.340 0.000 0.000 0.269 443 L C -0.804 176.034 176.870 -0.053 0.000 1.005 443 L CA -1.073 53.755 54.840 -0.020 0.000 0.819 443 L CB 2.011 44.039 42.059 -0.051 0.000 1.311 443 L HN 0.570 nan 8.230 nan 0.000 0.423 444 D N 1.403 121.770 120.400 -0.057 0.000 2.308 444 D HA 0.401 5.042 4.640 0.000 0.000 0.251 444 D C -0.399 175.821 176.300 -0.133 0.000 1.127 444 D CA -0.010 53.957 54.000 -0.055 0.000 0.876 444 D CB 1.447 42.216 40.800 -0.052 0.000 1.176 444 D HN 0.583 nan 8.370 nan 0.000 0.446 445 C N 0.755 119.982 119.300 -0.123 0.000 3.154 445 C HA 0.676 5.136 4.460 0.000 0.000 0.312 445 C C -0.703 174.233 174.990 -0.090 0.000 1.349 445 C CA -0.875 58.046 59.018 -0.162 0.000 1.518 445 C CB 1.440 29.027 27.740 -0.254 0.000 1.934 445 C HN 0.492 nan 8.230 nan 0.000 0.462 446 Q N 0.529 120.275 119.800 -0.091 0.000 2.312 446 Q HA 0.754 5.094 4.340 0.000 0.000 0.263 446 Q C -1.329 174.620 176.000 -0.084 0.000 0.995 446 Q CA -0.320 55.459 55.803 -0.041 0.000 0.853 446 Q CB 2.190 30.918 28.738 -0.017 0.000 1.300 446 Q HN 0.728 nan 8.270 nan 0.000 0.448 447 I N 2.733 123.258 120.570 -0.075 0.000 2.468 447 I HA 0.174 4.344 4.170 0.000 0.000 0.285 447 I C -1.081 175.030 176.117 -0.010 0.000 1.039 447 I CA -0.747 60.419 61.300 -0.223 0.000 1.074 447 I CB 1.231 38.794 38.000 -0.728 0.000 1.228 447 I HN 0.641 nan 8.210 nan 0.000 0.436 448 Y N 5.337 125.653 120.300 0.026 0.000 3.225 448 Y HA -0.258 4.293 4.550 0.000 0.000 0.211 448 Y C 1.460 177.309 175.900 -0.086 0.000 1.223 448 Y CA 1.128 59.219 58.100 -0.015 0.000 1.284 448 Y CB -1.949 36.493 38.460 -0.030 0.000 1.367 448 Y HN 0.991 nan 8.280 nan 0.000 0.566 449 G N -2.204 106.665 108.800 0.114 0.000 2.320 449 G HA2 -0.047 3.913 3.960 0.000 0.000 0.242 449 G HA3 -0.047 3.913 3.960 0.000 0.000 0.242 449 G C 0.477 175.387 174.900 0.016 0.000 1.033 449 G CA 0.139 45.271 45.100 0.053 0.000 0.620 449 G HN 1.568 nan 8.290 nan 0.000 0.517 450 A N -0.324 122.498 122.820 0.004 0.000 2.327 450 A HA 0.635 4.956 4.320 0.000 0.000 0.283 450 A C 0.668 178.087 177.584 -0.276 0.000 1.127 450 A CA 0.478 52.363 52.037 -0.254 0.000 0.810 450 A CB 0.912 19.592 19.000 -0.532 0.000 1.066 450 A HN 1.573 nan 8.150 nan 0.000 0.492 451 C N 2.588 121.666 119.300 -0.371 0.000 2.369 451 C HA 0.725 5.186 4.460 0.000 0.000 0.358 451 C C -0.908 173.723 174.990 -0.599 0.000 1.274 451 C CA -0.416 58.469 59.018 -0.221 0.000 1.935 451 C CB -1.401 26.404 27.740 0.110 0.000 2.431 451 C HN 0.648 nan 8.230 nan 0.000 0.545 452 Y N 3.089 123.189 120.300 -0.333 0.000 2.425 452 Y HA 0.423 4.973 4.550 0.000 0.000 0.344 452 Y C 0.422 176.180 175.900 -0.237 0.000 0.969 452 Y CA -0.388 57.471 58.100 -0.403 0.000 1.052 452 Y CB 1.792 39.958 38.460 -0.490 0.000 1.215 452 Y HN 0.604 nan 8.280 nan 0.000 0.451 453 S N 4.370 120.033 115.700 -0.063 0.000 2.452 453 S HA 0.606 5.076 4.470 0.000 0.000 0.284 453 S C -0.912 173.729 174.600 0.067 0.000 1.171 453 S CA -0.486 57.739 58.200 0.042 0.000 1.064 453 S CB -0.273 62.993 63.200 0.110 0.000 0.967 453 S HN 0.441 nan 8.310 nan 0.000 0.484 454 I N 4.134 124.729 120.570 0.042 0.000 2.465 454 I HA 0.374 4.545 4.170 0.000 0.000 0.291 454 I C 0.013 176.158 176.117 0.047 0.000 1.014 454 I CA -0.671 60.665 61.300 0.060 0.000 1.093 454 I CB 1.876 39.891 38.000 0.025 0.000 1.267 454 I HN 0.660 nan 8.210 nan 0.000 0.431 455 E N 7.073 127.318 120.200 0.074 0.000 2.152 455 E HA 0.216 4.566 4.350 0.000 0.000 0.285 455 E C -1.660 175.003 176.600 0.104 0.000 1.043 455 E CA -1.450 54.998 56.400 0.079 0.000 0.839 455 E CB 1.259 31.007 29.700 0.079 0.000 1.069 455 E HN 0.310 nan 8.360 nan 0.000 0.399 456 P HA -0.187 nan 4.420 nan 0.000 0.218 456 P C 0.901 178.377 177.300 0.293 0.000 1.146 456 P CA 1.062 64.267 63.100 0.176 0.000 0.813 456 P CB 0.234 31.997 31.700 0.105 0.000 0.778 457 L N -0.896 120.465 121.223 0.230 0.000 2.362 457 L HA -0.118 4.222 4.340 0.000 0.000 0.219 457 L C 1.371 178.337 176.870 0.161 0.000 1.134 457 L CA 1.124 56.101 54.840 0.227 0.000 0.807 457 L CB -0.617 41.539 42.059 0.163 0.000 0.927 457 L HN -0.035 nan 8.230 nan 0.000 0.447 458 D N -0.396 120.086 120.400 0.137 0.000 2.349 458 D HA 0.000 4.641 4.640 0.000 0.000 0.215 458 D C 2.262 178.625 176.300 0.105 0.000 1.016 458 D CA 0.308 54.361 54.000 0.088 0.000 0.870 458 D CB 0.288 41.127 40.800 0.065 0.000 0.917 458 D HN 0.271 nan 8.370 nan 0.000 0.524 459 L N 1.035 122.365 121.223 0.179 0.000 2.013 459 L HA -0.184 4.156 4.340 0.000 0.000 0.212 459 L C -0.458 176.522 176.870 0.184 0.000 1.073 459 L CA 1.660 56.626 54.840 0.210 0.000 0.753 459 L CB -1.485 40.772 42.059 0.330 0.000 0.890 459 L HN 0.067 nan 8.230 nan 0.000 0.432 460 P HA -0.184 nan 4.420 nan 0.000 0.215 460 P C 1.367 178.717 177.300 0.082 0.000 1.153 460 P CA 1.250 64.388 63.100 0.064 0.000 0.853 460 P CB 0.052 31.607 31.700 -0.242 0.000 0.788 461 Q N -0.831 118.963 119.800 -0.010 0.000 2.079 461 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 461 Q C 2.199 178.195 176.000 -0.008 0.000 0.974 461 Q CA 1.218 57.002 55.803 -0.031 0.000 0.840 461 Q CB -0.893 27.809 28.738 -0.060 0.000 0.898 461 Q HN 0.240 nan 8.270 nan 0.000 0.430 462 I N 0.188 120.761 120.570 0.006 0.000 2.127 462 I HA -0.306 3.865 4.170 0.000 0.000 0.241 462 I C 2.048 178.194 176.117 0.048 0.000 1.075 462 I CA 1.315 62.600 61.300 -0.025 0.000 1.334 462 I CB -0.305 37.717 38.000 0.037 0.000 1.040 462 I HN 0.205 nan 8.210 nan 0.000 0.405 463 I N 0.331 120.990 120.570 0.148 0.000 2.179 463 I HA -0.296 3.875 4.170 0.000 0.000 0.242 463 I C 2.655 178.812 176.117 0.067 0.000 1.088 463 I CA 1.444 62.841 61.300 0.162 0.000 1.357 463 I CB -0.475 37.592 38.000 0.112 0.000 1.051 463 I HN 0.308 nan 8.210 nan 0.000 0.409 464 E N 1.198 121.484 120.200 0.144 0.000 2.058 464 E HA -0.258 4.092 4.350 0.000 0.000 0.194 464 E C 2.417 179.027 176.600 0.017 0.000 0.997 464 E CA 1.229 57.696 56.400 0.112 0.000 0.801 464 E CB 0.093 29.900 29.700 0.178 0.000 0.746 464 E HN 0.297 nan 8.360 nan 0.000 0.450 465 R N 0.134 120.624 120.500 -0.017 0.000 2.073 465 R HA -0.087 4.253 4.340 0.000 0.000 0.234 465 R C 2.541 178.781 176.300 -0.099 0.000 1.134 465 R CA 0.972 57.031 56.100 -0.069 0.000 0.952 465 R CB -0.554 29.675 30.300 -0.118 0.000 0.850 465 R HN 0.357 nan 8.270 nan 0.000 0.433 466 L N -0.761 120.385 121.223 -0.129 0.000 2.131 466 L HA -0.071 4.269 4.340 0.000 0.000 0.206 466 L C 1.983 178.592 176.870 -0.435 0.000 1.087 466 L CA 1.088 55.757 54.840 -0.285 0.000 0.767 466 L CB -0.358 41.490 42.059 -0.351 0.000 0.917 466 L HN 0.276 nan 8.230 nan 0.000 0.441 467 H N -0.890 118.116 119.070 -0.108 0.000 2.885 467 H HA 0.289 4.845 4.556 0.000 0.000 0.260 467 H C 0.958 176.207 175.328 -0.131 0.000 0.985 467 H CA 0.761 56.729 56.048 -0.134 0.000 1.210 467 H CB 1.105 30.754 29.762 -0.188 0.000 1.466 467 H HN 0.291 nan 8.280 nan 0.000 0.493 468 G N 1.026 109.815 108.800 -0.017 0.000 2.746 468 G HA2 -0.229 3.731 3.960 0.000 0.000 0.685 468 G HA3 -0.229 3.731 3.960 0.000 0.000 0.685 468 G C 0.599 175.469 174.900 -0.051 0.000 1.350 468 G CA -0.173 44.918 45.100 -0.016 0.000 0.837 468 G HN 0.216 nan 8.290 nan 0.000 0.564 469 L N 1.065 122.321 121.223 0.055 0.000 2.353 469 L HA -0.074 4.266 4.340 0.000 0.000 0.220 469 L C 3.150 180.071 176.870 0.084 0.000 1.133 469 L CA 2.015 56.965 54.840 0.183 0.000 0.798 469 L CB -0.422 41.794 42.059 0.261 0.000 0.922 469 L HN 0.901 nan 8.230 nan 0.000 0.445 470 S N -0.048 115.646 115.700 -0.009 0.000 2.419 470 S HA -0.179 4.291 4.470 0.000 0.000 0.233 470 S C 2.170 176.693 174.600 -0.128 0.000 1.016 470 S CA 0.790 58.968 58.200 -0.036 0.000 0.974 470 S CB -0.368 62.802 63.200 -0.049 0.000 0.786 470 S HN 0.368 nan 8.310 nan 0.000 0.492 471 A N 1.032 123.680 122.820 -0.286 0.000 2.024 471 A HA 0.084 4.404 4.320 0.000 0.000 0.220 471 A C 1.605 178.960 177.584 -0.381 0.000 1.164 471 A CA 1.246 53.020 52.037 -0.437 0.000 0.643 471 A CB -0.959 17.664 19.000 -0.628 0.000 0.806 471 A HN 0.609 nan 8.150 nan 0.000 0.451 472 F N -0.597 119.371 119.950 0.029 0.000 2.811 472 F HA 0.181 4.708 4.527 0.000 0.000 0.301 472 F C 1.773 177.621 175.800 0.081 0.000 1.151 472 F CA 0.718 58.761 58.000 0.071 0.000 1.412 472 F CB 0.067 39.141 39.000 0.123 0.000 1.113 472 F HN 0.085 nan 8.300 nan 0.000 0.579 473 S N -0.725 115.072 115.700 0.162 0.000 2.787 473 S HA 0.299 4.770 4.470 0.000 0.000 0.255 473 S C 0.464 175.140 174.600 0.127 0.000 1.051 473 S CA -0.337 57.957 58.200 0.155 0.000 1.124 473 S CB 0.325 63.608 63.200 0.138 0.000 1.104 473 S HN -0.009 nan 8.310 nan 0.000 0.623 474 L N 3.503 124.718 121.223 -0.012 0.000 2.514 474 L HA 0.230 4.570 4.340 0.000 0.000 0.280 474 L C 0.443 177.246 176.870 -0.111 0.000 1.223 474 L CA 0.558 55.279 54.840 -0.198 0.000 0.864 474 L CB -0.021 41.774 42.059 -0.440 0.000 1.118 474 L HN 0.541 nan 8.230 nan 0.000 0.494 475 H N -1.525 117.362 119.070 -0.304 0.000 2.948 475 H HA 0.361 4.917 4.556 0.000 0.000 0.315 475 H C -0.340 174.869 175.328 -0.198 0.000 1.360 475 H CA -0.780 55.170 56.048 -0.165 0.000 1.125 475 H CB 1.054 30.815 29.762 -0.002 0.000 1.844 475 H HN 0.391 nan 8.280 nan 0.000 0.529 476 S N -0.611 115.125 115.700 0.060 0.000 3.697 476 S HA -0.227 4.243 4.470 0.000 0.000 0.388 476 S C -0.552 174.075 174.600 0.046 0.000 0.941 476 S CA 0.451 58.685 58.200 0.056 0.000 1.247 476 S CB -2.512 60.638 63.200 -0.083 0.000 0.904 476 S HN 0.545 nan 8.310 nan 0.000 0.518 477 Y N 1.899 122.250 120.300 0.085 0.000 2.385 477 Y HA 0.293 4.843 4.550 0.000 0.000 0.346 477 Y C 1.441 177.407 175.900 0.110 0.000 1.270 477 Y CA 0.517 58.676 58.100 0.098 0.000 1.472 477 Y CB 0.383 38.891 38.460 0.080 0.000 1.354 477 Y HN 0.532 nan 8.280 nan 0.000 0.611 478 S N 1.223 117.093 115.700 0.284 0.000 2.585 478 S HA 0.160 4.631 4.470 0.000 0.000 0.273 478 S C -2.028 172.663 174.600 0.151 0.000 1.339 478 S CA -1.151 57.154 58.200 0.176 0.000 1.028 478 S CB 1.278 64.558 63.200 0.134 0.000 0.906 478 S HN 0.422 nan 8.310 nan 0.000 0.528 479 P HA 0.014 nan 4.420 nan 0.000 0.216 479 P C 1.686 179.031 177.300 0.075 0.000 1.150 479 P CA 1.594 64.746 63.100 0.086 0.000 0.837 479 P CB -0.435 31.305 31.700 0.068 0.000 0.786 480 G N -0.173 108.668 108.800 0.069 0.000 2.408 480 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 480 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 480 G C 1.666 176.602 174.900 0.060 0.000 1.150 480 G CA 0.812 45.944 45.100 0.053 0.000 0.776 480 G HN 0.266 nan 8.290 nan 0.000 0.542 481 E N 0.693 120.949 120.200 0.093 0.000 2.028 481 E HA -0.027 4.323 4.350 0.000 0.000 0.190 481 E C 2.432 179.084 176.600 0.087 0.000 0.984 481 E CA 0.715 57.183 56.400 0.114 0.000 0.800 481 E CB -0.418 29.407 29.700 0.208 0.000 0.758 481 E HN 0.453 nan 8.360 nan 0.000 0.448 482 I N 1.011 121.638 120.570 0.095 0.000 2.151 482 I HA -0.328 3.842 4.170 0.000 0.000 0.243 482 I C 1.962 178.107 176.117 0.045 0.000 1.080 482 I CA 1.308 62.646 61.300 0.063 0.000 1.339 482 I CB -0.465 37.586 38.000 0.086 0.000 1.039 482 I HN 0.170 nan 8.210 nan 0.000 0.409 483 N N 0.529 119.257 118.700 0.047 0.000 2.149 483 N HA -0.206 4.535 4.740 0.000 0.000 0.188 483 N C 1.884 177.405 175.510 0.018 0.000 1.019 483 N CA 1.171 54.241 53.050 0.034 0.000 0.857 483 N CB -0.407 38.101 38.487 0.034 0.000 0.997 483 N HN 0.341 nan 8.380 nan 0.000 0.426 484 R N 0.605 121.112 120.500 0.012 0.000 2.075 484 R HA -0.003 4.337 4.340 0.000 0.000 0.232 484 R C 1.838 178.114 176.300 -0.040 0.000 1.126 484 R CA 0.831 56.921 56.100 -0.016 0.000 0.963 484 R CB -0.134 30.151 30.300 -0.024 0.000 0.858 484 R HN -0.041 nan 8.270 nan 0.000 0.435 485 V N 1.164 121.063 119.914 -0.026 0.000 2.261 485 V HA -0.243 3.877 4.120 0.000 0.000 0.246 485 V C 2.500 178.584 176.094 -0.016 0.000 1.047 485 V CA 2.011 64.288 62.300 -0.038 0.000 1.015 485 V CB -0.839 30.989 31.823 0.010 0.000 0.642 485 V HN 0.560 nan 8.190 nan 0.000 0.446 486 A N -0.503 122.323 122.820 0.010 0.000 1.883 486 A HA -0.273 4.047 4.320 0.000 0.000 0.217 486 A C 2.581 180.178 177.584 0.022 0.000 1.186 486 A CA 2.442 54.495 52.037 0.027 0.000 0.624 486 A CB -0.949 18.072 19.000 0.035 0.000 0.822 486 A HN 0.508 nan 8.150 nan 0.000 0.444 487 S N -1.250 114.457 115.700 0.011 0.000 2.370 487 S HA -0.225 4.246 4.470 0.000 0.000 0.226 487 S C 2.080 176.684 174.600 0.006 0.000 1.033 487 S CA 1.685 59.891 58.200 0.011 0.000 1.011 487 S CB -1.010 62.192 63.200 0.004 0.000 0.852 487 S HN 0.773 nan 8.310 nan 0.000 0.457 488 C N 1.346 120.635 119.300 -0.019 0.000 2.429 488 C HA 0.060 4.521 4.460 0.000 0.000 0.277 488 C C 2.506 177.496 174.990 -0.001 0.000 1.262 488 C CA 0.898 59.897 59.018 -0.031 0.000 1.733 488 C CB -1.722 25.959 27.740 -0.098 0.000 2.010 488 C HN 0.695 nan 8.230 nan 0.000 0.483 489 L N 0.333 121.562 121.223 0.010 0.000 2.083 489 L HA -0.104 4.236 4.340 0.000 0.000 0.209 489 L C 3.019 179.914 176.870 0.042 0.000 1.083 489 L CA 1.594 56.456 54.840 0.037 0.000 0.752 489 L CB -0.881 41.219 42.059 0.068 0.000 0.899 489 L HN 0.358 nan 8.230 nan 0.000 0.433 490 R N 0.382 120.912 120.500 0.051 0.000 2.096 490 R HA -0.185 4.155 4.340 0.000 0.000 0.235 490 R C 2.341 178.719 176.300 0.130 0.000 1.127 490 R CA 1.318 57.463 56.100 0.074 0.000 0.968 490 R CB -0.248 30.089 30.300 0.062 0.000 0.861 490 R HN 0.321 nan 8.270 nan 0.000 0.440 491 K N 1.036 121.500 120.400 0.106 0.000 2.057 491 K HA -0.086 4.234 4.320 0.000 0.000 0.206 491 K C 1.819 178.570 176.600 0.251 0.000 1.050 491 K CA 1.122 57.491 56.287 0.136 0.000 0.935 491 K CB 0.078 32.621 32.500 0.073 0.000 0.715 491 K HN 0.124 nan 8.250 nan 0.000 0.439 492 L N -0.308 121.008 121.223 0.155 0.000 2.529 492 L HA 0.162 4.502 4.340 0.000 0.000 0.223 492 L C 0.809 177.617 176.870 -0.103 0.000 1.113 492 L CA 0.392 55.305 54.840 0.122 0.000 0.861 492 L CB 0.304 42.401 42.059 0.062 0.000 1.012 492 L HN 0.543 nan 8.230 nan 0.000 0.461 493 G N 1.013 109.659 108.800 -0.256 0.000 2.225 493 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 493 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 493 G C -0.001 174.750 174.900 -0.247 0.000 1.060 493 G CA 0.045 44.777 45.100 -0.613 0.000 0.833 493 G HN 0.092 nan 8.290 nan 0.000 0.498 494 V N 0.831 120.709 119.914 -0.060 0.000 2.546 494 V HA 0.382 4.503 4.120 0.000 0.000 0.284 494 V C -1.079 175.086 176.094 0.117 0.000 1.050 494 V CA -1.446 60.904 62.300 0.082 0.000 0.981 494 V CB 1.371 33.282 31.823 0.147 0.000 0.990 494 V HN 0.208 nan 8.190 nan 0.000 0.474 495 P HA 0.106 nan 4.420 nan 0.000 0.266 495 P C -2.450 174.944 177.300 0.157 0.000 1.193 495 P CA -0.674 62.437 63.100 0.017 0.000 0.770 495 P CB -0.225 31.318 31.700 -0.261 0.000 0.836 496 P HA 0.057 nan 4.420 nan 0.000 0.272 496 P C 0.837 178.286 177.300 0.249 0.000 1.230 496 P CA 0.018 63.205 63.100 0.144 0.000 0.788 496 P CB 0.692 32.436 31.700 0.073 0.000 0.949 497 L N 0.781 122.169 121.223 0.276 0.000 2.265 497 L HA -0.184 4.156 4.340 0.000 0.000 0.215 497 L C 2.777 179.829 176.870 0.304 0.000 1.117 497 L CA 1.476 56.522 54.840 0.343 0.000 0.782 497 L CB -0.757 41.416 42.059 0.191 0.000 0.914 497 L HN 0.474 nan 8.230 nan 0.000 0.441 498 R N -0.489 120.127 120.500 0.193 0.000 2.092 498 R HA -0.087 4.253 4.340 0.000 0.000 0.231 498 R C 1.964 178.346 176.300 0.136 0.000 1.119 498 R CA 1.233 57.427 56.100 0.157 0.000 0.970 498 R CB -0.970 29.383 30.300 0.089 0.000 0.864 498 R HN 0.105 nan 8.270 nan 0.000 0.440 499 V N 0.573 120.514 119.914 0.045 0.000 2.358 499 V HA -0.183 3.937 4.120 0.000 0.000 0.246 499 V C 1.968 178.031 176.094 -0.051 0.000 1.047 499 V CA 1.783 64.029 62.300 -0.090 0.000 1.035 499 V CB -0.691 30.953 31.823 -0.298 0.000 0.658 499 V HN 0.383 nan 8.190 nan 0.000 0.452 500 W N 0.139 121.549 121.300 0.182 0.000 2.363 500 W HA -0.117 4.543 4.660 0.000 0.000 0.296 500 W C 2.748 179.490 176.519 0.372 0.000 1.212 500 W CA 1.476 58.972 57.345 0.251 0.000 1.260 500 W CB -0.315 29.284 29.460 0.231 0.000 1.131 500 W HN 0.045 nan 8.180 nan 0.000 0.530 501 R N -0.281 120.575 120.500 0.594 0.000 2.091 501 R HA -0.243 4.097 4.340 0.000 0.000 0.238 501 R C 2.084 178.519 176.300 0.225 0.000 1.136 501 R CA 2.188 58.589 56.100 0.502 0.000 0.959 501 R CB -0.689 29.879 30.300 0.447 0.000 0.856 501 R HN 0.250 nan 8.270 nan 0.000 0.437 502 H N 0.259 119.392 119.070 0.104 0.000 2.270 502 H HA -0.048 4.508 4.556 0.000 0.000 0.299 502 H C 2.076 177.395 175.328 -0.015 0.000 1.077 502 H CA 2.308 58.364 56.048 0.012 0.000 1.294 502 H CB 0.049 29.801 29.762 -0.017 0.000 1.371 502 H HN 0.127 nan 8.280 nan 0.000 0.491 503 R N -0.133 120.388 120.500 0.034 0.000 2.117 503 R HA -0.149 4.191 4.340 0.000 0.000 0.243 503 R C 2.521 178.778 176.300 -0.071 0.000 1.143 503 R CA 1.125 57.207 56.100 -0.031 0.000 0.968 503 R CB -0.418 29.904 30.300 0.036 0.000 0.863 503 R HN 0.419 nan 8.270 nan 0.000 0.444 504 A N 1.205 124.028 122.820 0.004 0.000 1.972 504 A HA -0.156 4.164 4.320 0.000 0.000 0.219 504 A C 2.063 179.403 177.584 -0.407 0.000 1.169 504 A CA 1.109 53.026 52.037 -0.200 0.000 0.635 504 A CB -0.319 18.614 19.000 -0.112 0.000 0.810 504 A HN 0.232 nan 8.150 nan 0.000 0.446 505 R N -0.627 119.683 120.500 -0.317 0.000 2.081 505 R HA -0.117 4.223 4.340 0.000 0.000 0.235 505 R C 2.652 178.775 176.300 -0.295 0.000 1.131 505 R CA 1.537 57.453 56.100 -0.307 0.000 0.960 505 R CB -0.458 29.684 30.300 -0.262 0.000 0.856 505 R HN 0.565 nan 8.270 nan 0.000 0.436 506 S N 0.344 115.865 115.700 -0.297 0.000 2.348 506 S HA -0.112 4.358 4.470 0.000 0.000 0.221 506 S C 2.078 176.533 174.600 -0.241 0.000 1.033 506 S CA 1.402 59.457 58.200 -0.241 0.000 1.010 506 S CB -0.175 62.897 63.200 -0.214 0.000 0.891 506 S HN 0.122 nan 8.310 nan 0.000 0.442 507 V N 2.636 122.366 119.914 -0.307 0.000 2.287 507 V HA -0.174 3.946 4.120 0.000 0.000 0.248 507 V C 2.739 178.569 176.094 -0.440 0.000 1.053 507 V CA 2.324 64.403 62.300 -0.370 0.000 1.027 507 V CB -0.905 30.614 31.823 -0.508 0.000 0.646 507 V HN 0.519 nan 8.190 nan 0.000 0.447 508 R N 0.292 120.453 120.500 -0.564 0.000 2.083 508 R HA -0.198 4.143 4.340 0.000 0.000 0.237 508 R C 2.283 178.466 176.300 -0.195 0.000 1.137 508 R CA 1.872 57.752 56.100 -0.367 0.000 0.951 508 R CB -0.464 29.651 30.300 -0.309 0.000 0.851 508 R HN 0.487 nan 8.270 nan 0.000 0.434 509 A N 0.986 123.694 122.820 -0.187 0.000 1.898 509 A HA -0.135 4.185 4.320 0.000 0.000 0.216 509 A C 2.190 179.718 177.584 -0.093 0.000 1.181 509 A CA 1.347 53.309 52.037 -0.125 0.000 0.620 509 A CB -0.402 18.524 19.000 -0.124 0.000 0.819 509 A HN 0.374 nan 8.150 nan 0.000 0.442 510 R N -0.516 119.923 120.500 -0.101 0.000 2.081 510 R HA -0.063 4.277 4.340 0.000 0.000 0.235 510 R C 2.069 178.351 176.300 -0.031 0.000 1.131 510 R CA 1.525 57.589 56.100 -0.061 0.000 0.960 510 R CB -0.554 29.710 30.300 -0.060 0.000 0.856 510 R HN 0.498 nan 8.270 nan 0.000 0.436 511 L N 0.532 121.733 121.223 -0.036 0.000 2.017 511 L HA -0.203 4.137 4.340 0.000 0.000 0.208 511 L C 2.406 179.281 176.870 0.008 0.000 1.073 511 L CA 1.272 56.119 54.840 0.013 0.000 0.745 511 L CB -0.458 41.614 42.059 0.023 0.000 0.894 511 L HN 0.207 nan 8.230 nan 0.000 0.432 512 L N -0.995 120.216 121.223 -0.019 0.000 2.042 512 L HA -0.231 4.109 4.340 0.000 0.000 0.210 512 L C 2.656 179.518 176.870 -0.012 0.000 1.076 512 L CA 1.133 55.962 54.840 -0.018 0.000 0.749 512 L CB -0.525 41.511 42.059 -0.039 0.000 0.893 512 L HN 0.199 nan 8.230 nan 0.000 0.432 513 S N -0.812 114.877 115.700 -0.018 0.000 2.442 513 S HA -0.189 4.281 4.470 0.000 0.000 0.236 513 S C 1.806 176.406 174.600 -0.000 0.000 1.007 513 S CA 1.064 59.256 58.200 -0.013 0.000 0.965 513 S CB -0.128 63.059 63.200 -0.020 0.000 0.773 513 S HN 0.497 nan 8.310 nan 0.000 0.504 514 Q N 0.134 119.940 119.800 0.010 0.000 2.424 514 Q HA 0.266 4.606 4.340 0.000 0.000 0.204 514 Q C 1.283 177.298 176.000 0.024 0.000 0.933 514 Q CA 0.238 56.054 55.803 0.021 0.000 0.929 514 Q CB 0.147 28.906 28.738 0.036 0.000 1.037 514 Q HN 0.520 nan 8.270 nan 0.000 0.511 515 G N 0.464 109.276 108.800 0.021 0.000 2.692 515 G HA2 -0.168 3.792 3.960 0.000 0.000 0.248 515 G HA3 -0.168 3.792 3.960 0.000 0.000 0.248 515 G C 0.466 175.386 174.900 0.032 0.000 1.340 515 G CA -0.250 44.864 45.100 0.022 0.000 0.896 515 G HN 0.727 nan 8.290 nan 0.000 0.570 516 G N -1.051 107.766 108.800 0.029 0.000 2.582 516 G HA2 -0.252 3.709 3.960 0.000 0.000 0.288 516 G HA3 -0.252 3.709 3.960 0.000 0.000 0.288 516 G C 1.170 176.095 174.900 0.041 0.000 1.247 516 G CA 1.342 46.461 45.100 0.033 0.000 0.972 516 G HN 1.421 nan 8.290 nan 0.000 0.557 517 R N 0.236 120.764 120.500 0.047 0.000 2.096 517 R HA 0.017 4.357 4.340 0.000 0.000 0.235 517 R C 3.227 179.575 176.300 0.081 0.000 1.127 517 R CA 1.956 58.090 56.100 0.056 0.000 0.968 517 R CB -0.633 29.706 30.300 0.065 0.000 0.861 517 R HN 0.699 nan 8.270 nan 0.000 0.440 518 A N 1.381 124.257 122.820 0.095 0.000 1.883 518 A HA -0.169 4.151 4.320 0.000 0.000 0.217 518 A C 2.397 180.030 177.584 0.082 0.000 1.186 518 A CA 1.850 53.957 52.037 0.117 0.000 0.624 518 A CB -0.696 18.370 19.000 0.110 0.000 0.822 518 A HN 0.401 nan 8.150 nan 0.000 0.444 519 A N -1.123 121.731 122.820 0.057 0.000 1.933 519 A HA -0.092 4.228 4.320 0.000 0.000 0.218 519 A C 2.278 179.895 177.584 0.055 0.000 1.175 519 A CA 2.313 54.374 52.037 0.040 0.000 0.628 519 A CB -1.269 17.747 19.000 0.028 0.000 0.814 519 A HN 0.457 nan 8.150 nan 0.000 0.444 520 T N -0.838 113.757 114.554 0.069 0.000 2.788 520 T HA -0.182 4.168 4.350 0.000 0.000 0.268 520 T C 1.895 176.652 174.700 0.095 0.000 1.044 520 T CA 1.509 63.673 62.100 0.107 0.000 1.139 520 T CB -0.677 68.205 68.868 0.024 0.000 0.867 520 T HN 0.586 nan 8.240 nan 0.000 0.454 521 C N 1.381 120.704 119.300 0.038 0.000 2.432 521 C HA 0.024 4.484 4.460 0.000 0.000 0.277 521 C C 3.122 178.109 174.990 -0.004 0.000 1.249 521 C CA 0.558 59.553 59.018 -0.039 0.000 1.725 521 C CB -1.527 26.182 27.740 -0.051 0.000 2.028 521 C HN 0.728 nan 8.230 nan 0.000 0.477 522 G N 0.051 108.892 108.800 0.069 0.000 2.446 522 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 522 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 522 G C 1.652 176.588 174.900 0.061 0.000 1.168 522 G CA 1.200 46.373 45.100 0.123 0.000 0.771 522 G HN 0.638 nan 8.290 nan 0.000 0.551 523 K N -0.844 119.551 120.400 -0.008 0.000 2.026 523 K HA -0.069 4.251 4.320 0.000 0.000 0.208 523 K C 2.204 178.624 176.600 -0.300 0.000 1.048 523 K CA 1.201 57.400 56.287 -0.146 0.000 0.929 523 K CB -0.231 32.167 32.500 -0.169 0.000 0.713 523 K HN 0.473 nan 8.250 nan 0.000 0.439 524 Y N 0.411 120.525 120.300 -0.309 0.000 2.301 524 Y HA 0.028 4.579 4.550 0.000 0.000 0.295 524 Y C 2.044 177.667 175.900 -0.461 0.000 1.126 524 Y CA 0.500 58.232 58.100 -0.612 0.000 1.154 524 Y CB 0.030 37.808 38.460 -1.137 0.000 1.075 524 Y HN -0.089 nan 8.280 nan 0.000 0.534 525 L N -1.441 119.638 121.223 -0.239 0.000 2.201 525 L HA -0.153 4.187 4.340 0.000 0.000 0.212 525 L C 0.672 177.272 176.870 -0.450 0.000 1.105 525 L CA 1.409 56.048 54.840 -0.336 0.000 0.775 525 L CB -0.317 41.288 42.059 -0.756 0.000 0.913 525 L HN 0.228 nan 8.230 nan 0.000 0.440 526 F N -1.821 118.098 119.950 -0.051 0.000 2.735 526 F HA 0.178 4.706 4.527 0.000 0.000 0.308 526 F C 1.623 177.130 175.800 -0.488 0.000 1.112 526 F CA -0.433 57.339 58.000 -0.380 0.000 1.235 526 F CB -0.467 38.309 39.000 -0.373 0.000 1.027 526 F HN -0.086 nan 8.300 nan 0.000 0.528 527 N N 1.186 119.825 118.700 -0.102 0.000 2.272 527 N HA -0.202 4.538 4.740 0.000 0.000 0.185 527 N C 2.017 177.516 175.510 -0.019 0.000 1.014 527 N CA 1.712 54.712 53.050 -0.082 0.000 0.870 527 N CB -0.214 38.238 38.487 -0.059 0.000 0.975 527 N HN 0.532 nan 8.380 nan 0.000 0.433 528 W N -0.249 121.101 121.300 0.083 0.000 2.392 528 W HA 0.025 4.685 4.660 0.000 0.000 0.279 528 W C 1.398 177.979 176.519 0.104 0.000 1.225 528 W CA 0.812 58.215 57.345 0.096 0.000 1.233 528 W CB -0.964 28.566 29.460 0.117 0.000 1.122 528 W HN 0.066 nan 8.180 nan 0.000 0.561 529 A N 1.445 123.891 122.820 -0.624 0.000 2.119 529 A HA 0.158 4.478 4.320 0.000 0.000 0.216 529 A C 1.097 178.546 177.584 -0.225 0.000 1.152 529 A CA 1.162 52.810 52.037 -0.650 0.000 0.708 529 A CB -0.863 17.493 19.000 -1.073 0.000 0.805 529 A HN 0.148 nan 8.150 nan 0.000 0.460 530 V N -3.237 116.581 119.914 -0.160 0.000 2.532 530 V HA 0.436 4.556 4.120 0.000 0.000 0.295 530 V C 0.803 176.876 176.094 -0.035 0.000 1.041 530 V CA -0.845 61.399 62.300 -0.094 0.000 0.926 530 V CB 1.447 33.205 31.823 -0.109 0.000 0.992 530 V HN 0.307 nan 8.190 nan 0.000 0.457 531 K N 1.274 121.660 120.400 -0.024 0.000 2.009 531 K HA -0.076 4.245 4.320 0.000 0.000 0.210 531 K C 1.142 177.731 176.600 -0.019 0.000 1.049 531 K CA 1.960 58.242 56.287 -0.009 0.000 0.929 531 K CB -0.132 32.364 32.500 -0.006 0.000 0.714 531 K HN 0.855 nan 8.250 nan 0.000 0.440 532 T N 2.111 116.647 114.554 -0.030 0.000 2.781 532 T HA 0.155 4.505 4.350 0.000 0.000 0.305 532 T C -0.630 174.043 174.700 -0.045 0.000 1.001 532 T CA -0.897 61.182 62.100 -0.034 0.000 0.950 532 T CB 0.357 69.206 68.868 -0.032 0.000 0.955 532 T HN -0.010 nan 8.240 nan 0.000 0.471 533 K N 3.444 123.818 120.400 -0.043 0.000 2.120 533 K HA 0.420 4.741 4.320 0.000 0.000 0.245 533 K C -0.443 176.116 176.600 -0.068 0.000 1.024 533 K CA -0.827 55.428 56.287 -0.054 0.000 0.906 533 K CB 0.628 33.106 32.500 -0.037 0.000 1.051 533 K HN 0.321 nan 8.250 nan 0.000 0.491 534 L N 1.159 122.324 121.223 -0.097 0.000 2.344 534 L HA 0.258 4.598 4.340 0.000 0.000 0.272 534 L C -0.047 176.748 176.870 -0.125 0.000 1.035 534 L CA -0.591 54.179 54.840 -0.117 0.000 0.807 534 L CB 0.987 42.951 42.059 -0.159 0.000 1.237 534 L HN 0.434 nan 8.230 nan 0.000 0.442 535 K N 2.211 122.550 120.400 -0.102 0.000 2.383 535 K HA 0.357 4.677 4.320 0.000 0.000 0.286 535 K C -1.139 175.387 176.600 -0.122 0.000 1.051 535 K CA 0.373 56.613 56.287 -0.079 0.000 0.974 535 K CB -0.054 32.421 32.500 -0.042 0.000 0.968 535 K HN 0.459 nan 8.250 nan 0.000 0.475 536 L N 5.190 126.350 121.223 -0.105 0.000 2.257 536 L HA 0.366 4.706 4.340 0.000 0.000 0.290 536 L C 0.239 177.160 176.870 0.086 0.000 1.044 536 L CA -0.673 54.091 54.840 -0.127 0.000 0.810 536 L CB 1.178 43.160 42.059 -0.128 0.000 1.193 536 L HN 0.792 nan 8.230 nan 0.000 0.425 537 T N 0.590 115.248 114.554 0.173 0.000 2.932 537 T HA 0.579 4.929 4.350 0.000 0.000 0.289 537 T C -2.714 172.118 174.700 0.220 0.000 1.039 537 T CA -2.522 59.679 62.100 0.168 0.000 1.024 537 T CB 1.792 70.723 68.868 0.105 0.000 1.090 537 T HN 0.146 nan 8.240 nan 0.000 0.496 538 P HA 0.188 nan 4.420 nan 0.000 0.261 538 P C -0.380 176.934 177.300 0.023 0.000 1.183 538 P CA -0.071 63.074 63.100 0.076 0.000 0.761 538 P CB -0.083 31.647 31.700 0.050 0.000 0.785 539 I N 6.900 127.427 120.570 -0.071 0.000 2.587 539 I HA 0.010 4.180 4.170 0.000 0.000 0.284 539 I C -1.034 175.042 176.117 -0.067 0.000 1.134 539 I CA -1.284 59.936 61.300 -0.133 0.000 1.410 539 I CB 0.465 38.290 38.000 -0.291 0.000 1.392 539 I HN 0.356 nan 8.210 nan 0.000 0.545 540 P HA -0.225 nan 4.420 nan 0.000 0.216 540 P C 1.305 178.585 177.300 -0.034 0.000 1.153 540 P CA 1.217 64.302 63.100 -0.026 0.000 0.858 540 P CB 0.201 31.892 31.700 -0.015 0.000 0.789 541 A N -0.529 122.265 122.820 -0.045 0.000 2.209 541 A HA 0.086 4.406 4.320 0.000 0.000 0.212 541 A C 2.191 179.744 177.584 -0.053 0.000 1.158 541 A CA 1.316 53.327 52.037 -0.043 0.000 0.742 541 A CB -1.279 17.697 19.000 -0.039 0.000 0.790 541 A HN 0.189 nan 8.150 nan 0.000 0.472 542 A N -0.460 122.323 122.820 -0.062 0.000 1.933 542 A HA -0.070 4.250 4.320 0.000 0.000 0.218 542 A C 2.329 179.872 177.584 -0.069 0.000 1.175 542 A CA 1.905 53.901 52.037 -0.068 0.000 0.628 542 A CB -0.644 18.319 19.000 -0.062 0.000 0.814 542 A HN 0.416 nan 8.150 nan 0.000 0.444 543 S N -0.483 115.184 115.700 -0.054 0.000 2.481 543 S HA -0.085 4.385 4.470 0.000 0.000 0.231 543 S C 1.956 176.522 174.600 -0.057 0.000 0.996 543 S CA 0.750 58.919 58.200 -0.053 0.000 0.942 543 S CB -0.162 63.016 63.200 -0.037 0.000 0.768 543 S HN 0.546 nan 8.310 nan 0.000 0.520 544 Q N 0.633 120.401 119.800 -0.053 0.000 2.230 544 Q HA 0.125 4.465 4.340 0.000 0.000 0.202 544 Q C 0.479 176.441 176.000 -0.062 0.000 0.963 544 Q CA 0.383 56.157 55.803 -0.048 0.000 0.866 544 Q CB -0.355 28.362 28.738 -0.036 0.000 0.931 544 Q HN 0.496 nan 8.270 nan 0.000 0.452 545 L N 2.267 123.438 121.223 -0.088 0.000 2.455 545 L HA -0.021 4.319 4.340 0.000 0.000 0.272 545 L C 0.367 177.148 176.870 -0.148 0.000 1.174 545 L CA -0.238 54.528 54.840 -0.122 0.000 0.869 545 L CB 0.246 42.199 42.059 -0.176 0.000 1.130 545 L HN -0.070 nan 8.230 nan 0.000 0.474 546 D N 4.287 124.610 120.400 -0.129 0.000 2.422 546 D HA 0.178 4.819 4.640 0.000 0.000 0.227 546 D C 0.443 176.609 176.300 -0.223 0.000 1.190 546 D CA 0.055 53.980 54.000 -0.125 0.000 0.905 546 D CB 0.610 41.376 40.800 -0.057 0.000 1.034 546 D HN 0.356 nan 8.370 nan 0.000 0.507 547 L N 2.304 123.328 121.223 -0.331 0.000 2.700 547 L HA 0.121 4.461 4.340 0.000 0.000 0.234 547 L C 0.880 177.596 176.870 -0.257 0.000 1.156 547 L CA -0.304 54.163 54.840 -0.622 0.000 0.946 547 L CB -0.182 41.425 42.059 -0.754 0.000 1.216 547 L HN 0.289 nan 8.230 nan 0.000 0.493 548 S N -0.133 115.512 115.700 -0.093 0.000 2.549 548 S HA 0.373 4.843 4.470 0.000 0.000 0.286 548 S C 1.288 175.939 174.600 0.085 0.000 1.314 548 S CA 0.330 58.535 58.200 0.008 0.000 1.062 548 S CB 1.261 64.458 63.200 -0.005 0.000 0.865 548 S HN 0.536 nan 8.310 nan 0.000 0.498 549 G N 2.482 111.352 108.800 0.116 0.000 2.195 549 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 549 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 549 G C 0.499 175.562 174.900 0.272 0.000 0.984 549 G CA 0.278 45.448 45.100 0.117 0.000 0.633 549 G HN 0.688 nan 8.290 nan 0.000 0.525 550 W N 0.260 121.497 121.300 -0.105 0.000 2.378 550 W HA 0.443 5.103 4.660 0.000 0.000 0.313 550 W C 1.303 177.442 176.519 -0.632 0.000 1.197 550 W CA 1.433 58.496 57.345 -0.469 0.000 1.304 550 W CB -0.366 28.620 29.460 -0.788 0.000 1.148 550 W HN 0.195 nan 8.180 nan 0.000 0.494 551 F N -0.645 119.484 119.950 0.298 0.000 2.530 551 F HA 0.291 4.819 4.527 0.000 0.000 0.318 551 F C 0.629 176.573 175.800 0.241 0.000 1.356 551 F CA -0.432 57.731 58.000 0.273 0.000 1.135 551 F CB -0.242 38.878 39.000 0.199 0.000 1.315 551 F HN -0.388 nan 8.300 nan 0.000 0.549 552 V N 0.043 120.169 119.914 0.353 0.000 2.627 552 V HA 0.537 4.657 4.120 0.000 0.000 0.239 552 V C 1.012 177.269 176.094 0.271 0.000 1.077 552 V CA 0.806 63.263 62.300 0.261 0.000 1.103 552 V CB 0.291 32.242 31.823 0.213 0.000 0.802 552 V HN 0.403 nan 8.190 nan 0.000 0.482 553 A N -0.879 122.078 122.820 0.229 0.000 2.593 553 A HA 0.795 5.115 4.320 0.000 0.000 0.290 553 A C -0.262 177.056 177.584 -0.443 0.000 1.126 553 A CA 0.075 52.099 52.037 -0.021 0.000 0.695 553 A CB 1.180 20.003 19.000 -0.295 0.000 1.290 553 A HN 0.389 nan 8.150 nan 0.000 0.414 554 G N -1.487 106.735 108.800 -0.964 0.000 2.410 554 G HA2 0.556 4.517 3.960 0.000 0.000 0.330 554 G HA3 0.556 4.517 3.960 0.000 0.000 0.330 554 G C -0.995 173.249 174.900 -1.093 0.000 1.142 554 G CA -0.144 44.021 45.100 -1.559 0.000 0.902 554 G HN 0.623 nan 8.290 nan 0.000 0.491 555 Y N 0.391 120.461 120.300 -0.383 0.000 2.830 555 Y HA 0.281 4.831 4.550 0.000 0.000 0.248 555 Y C 1.209 177.027 175.900 -0.138 0.000 1.119 555 Y CA -0.790 57.195 58.100 -0.191 0.000 1.164 555 Y CB 0.426 38.800 38.460 -0.143 0.000 1.237 555 Y HN 0.523 nan 8.280 nan 0.000 0.598 556 S N 0.869 116.539 115.700 -0.050 0.000 2.575 556 S HA 0.286 4.756 4.470 0.000 0.000 0.295 556 S C 1.498 176.119 174.600 0.036 0.000 1.267 556 S CA 1.573 59.776 58.200 0.006 0.000 1.074 556 S CB 0.030 63.239 63.200 0.016 0.000 0.829 556 S HN 1.120 nan 8.310 nan 0.000 0.497 557 G N 3.565 112.387 108.800 0.037 0.000 2.189 557 G HA2 -0.241 3.719 3.960 0.000 0.000 0.267 557 G HA3 -0.241 3.719 3.960 0.000 0.000 0.267 557 G C 0.812 175.738 174.900 0.043 0.000 0.975 557 G CA 0.472 45.597 45.100 0.042 0.000 0.644 557 G HN 1.389 nan 8.290 nan 0.000 0.537 558 G N -0.334 108.495 108.800 0.049 0.000 3.042 558 G HA2 0.385 4.345 3.960 0.000 0.000 0.212 558 G HA3 0.385 4.345 3.960 0.000 0.000 0.212 558 G C 0.494 175.408 174.900 0.023 0.000 1.166 558 G CA 1.121 46.266 45.100 0.075 0.000 0.767 558 G HN 1.172 nan 8.290 nan 0.000 0.546 559 D N -0.532 119.843 120.400 -0.042 0.000 2.716 559 D HA -0.159 4.481 4.640 0.000 0.000 0.239 559 D C -0.140 176.072 176.300 -0.148 0.000 1.125 559 D CA 0.334 54.271 54.000 -0.105 0.000 0.681 559 D CB -1.223 39.531 40.800 -0.076 0.000 1.070 559 D HN 0.111 nan 8.370 nan 0.000 0.432 560 I N 1.227 121.672 120.570 -0.208 0.000 2.441 560 I HA 0.373 4.543 4.170 0.000 0.000 0.295 560 I C -0.092 175.785 176.117 -0.400 0.000 0.994 560 I CA -0.773 60.305 61.300 -0.370 0.000 1.144 560 I CB 1.267 38.883 38.000 -0.640 0.000 1.314 560 I HN 0.088 nan 8.210 nan 0.000 0.445 561 Y N 5.786 125.769 120.300 -0.528 0.000 2.331 561 Y HA 0.480 5.030 4.550 0.000 0.000 0.334 561 Y C -0.512 175.115 175.900 -0.454 0.000 0.960 561 Y CA -0.347 57.471 58.100 -0.471 0.000 1.130 561 Y CB 1.150 39.441 38.460 -0.282 0.000 1.164 561 Y HN 0.626 nan 8.280 nan 0.000 0.458 562 H N 0.000 118.471 119.070 -0.999 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.573 56.048 -0.792 0.000 1.023 562 H CB 0.000 29.254 29.762 -0.847 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496