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 2vax_1_F DATA FIRST_RESID 7 DATA SEQUENCE NRFEASLDAQ DIARISLFTL ESGVILRDVP VAYKSWGRMN VSRDNCVIVC DATA SEQUENCE HTLTSSAHVT SWWPTLFGQG RAFDTSRYFI ICLNYLGSPF GSAGPCSPDP DATA SEQUENCE DAXXXXPYGA KFPRTTIRDD VRIHRQVLDR LGVRQIAAVV GAXMGGMHTL DATA SEQUENCE EWAFFGPEYV RKIVPIATSC RQSGWCAAWF ETQRQCIYDD PKYLDGEYDV DATA SEQUENCE DDQPVRGLET ARKIANLTYK SKPAMDERFH MXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXQPIEAVSS YLRYQAQKFA ASFDANCYIA MTLKFDTHDI DATA SEQUENCE SRGRAGSIPE ALAMITQPAL IICARSDGLY SFDEHVEMGR SIPNSRLCVV DATA SEQUENCE DTNEGHDFFV MEADKVNDAV RGFLDQS 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.456 175.510 -0.091 0.000 1.280 7 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 7 N CB 0.000 38.500 38.487 0.022 0.000 1.341 8 R N 1.539 121.886 120.500 -0.256 0.000 2.189 8 R HA 0.110 4.440 4.340 -0.016 0.000 0.218 8 R C 0.669 176.747 176.300 -0.370 0.000 1.074 8 R CA 1.060 56.949 56.100 -0.353 0.000 0.991 8 R CB -0.364 29.652 30.300 -0.472 0.000 0.883 8 R HN 0.309 nan 8.270 nan 0.000 0.457 9 F N 1.710 121.625 119.950 -0.058 0.000 2.098 9 F HA -0.002 4.516 4.527 -0.015 0.000 0.294 9 F C 2.702 178.577 175.800 0.124 0.000 1.107 9 F CA 1.351 59.332 58.000 -0.032 0.000 1.234 9 F CB -0.414 38.391 39.000 -0.326 0.000 1.002 9 F HN 0.096 nan 8.300 nan 0.000 0.472 10 E N 1.047 121.388 120.200 0.234 0.000 2.110 10 E HA -0.220 4.121 4.350 -0.016 0.000 0.193 10 E C 2.291 178.952 176.600 0.103 0.000 0.988 10 E CA 1.040 57.563 56.400 0.205 0.000 0.804 10 E CB -0.211 29.561 29.700 0.119 0.000 0.745 10 E HN 0.317 nan 8.360 nan 0.000 0.458 11 A N 1.017 123.858 122.820 0.036 0.000 1.978 11 A HA -0.203 4.108 4.320 -0.016 0.000 0.220 11 A C 2.292 179.871 177.584 -0.008 0.000 1.170 11 A CA 1.967 54.000 52.037 -0.007 0.000 0.636 11 A CB -0.713 18.260 19.000 -0.045 0.000 0.810 11 A HN 0.458 nan 8.150 nan 0.000 0.448 12 S N -0.945 114.765 115.700 0.016 0.000 2.561 12 S HA 0.229 4.689 4.470 -0.016 0.000 0.225 12 S C 0.648 175.230 174.600 -0.031 0.000 0.977 12 S CA -0.168 58.035 58.200 0.006 0.000 0.926 12 S CB -0.597 62.629 63.200 0.044 0.000 0.769 12 S HN 0.393 nan 8.310 nan 0.000 0.533 13 L N 1.916 123.111 121.223 -0.048 0.000 2.456 13 L HA 0.368 4.699 4.340 -0.016 0.000 0.257 13 L C 0.396 177.130 176.870 -0.227 0.000 1.162 13 L CA -0.924 53.796 54.840 -0.200 0.000 0.808 13 L CB 0.263 42.220 42.059 -0.170 0.000 1.136 13 L HN 0.137 nan 8.230 nan 0.000 0.466 14 D N 0.213 120.372 120.400 -0.401 0.000 2.372 14 D HA 0.240 4.871 4.640 -0.016 0.000 0.243 14 D C 0.120 176.367 176.300 -0.088 0.000 1.297 14 D CA -0.169 53.703 54.000 -0.213 0.000 0.958 14 D CB 0.474 41.175 40.800 -0.165 0.000 1.114 14 D HN 0.582 nan 8.370 nan 0.000 0.496 15 A N -0.132 122.677 122.820 -0.019 0.000 2.445 15 A HA 0.412 4.723 4.320 -0.016 0.000 0.242 15 A C 0.138 177.733 177.584 0.019 0.000 1.075 15 A CA 0.015 52.043 52.037 -0.014 0.000 0.777 15 A CB 0.054 19.031 19.000 -0.039 0.000 1.013 15 A HN 0.522 nan 8.150 nan 0.000 0.493 16 Q N 0.876 120.641 119.800 -0.060 0.000 2.575 16 Q HA 0.482 4.812 4.340 -0.016 0.000 0.290 16 Q C -1.767 174.060 176.000 -0.289 0.000 0.963 16 Q CA -1.051 54.637 55.803 -0.191 0.000 0.783 16 Q CB 1.179 29.837 28.738 -0.133 0.000 1.467 16 Q HN 0.592 nan 8.270 nan 0.000 0.402 17 D N 0.838 120.906 120.400 -0.553 0.000 2.294 17 D HA 0.510 5.140 4.640 -0.016 0.000 0.250 17 D C -0.247 175.689 176.300 -0.607 0.000 1.058 17 D CA -0.193 53.417 54.000 -0.650 0.000 0.950 17 D CB 1.341 41.551 40.800 -0.982 0.000 1.158 17 D HN 0.371 nan 8.370 nan 0.000 0.453 18 I N 0.993 121.390 120.570 -0.289 0.000 2.500 18 I HA 0.307 4.467 4.170 -0.016 0.000 0.286 18 I C -0.163 176.004 176.117 0.085 0.000 1.063 18 I CA -0.642 60.620 61.300 -0.063 0.000 1.062 18 I CB 1.430 39.418 38.000 -0.020 0.000 1.223 18 I HN 0.283 nan 8.210 nan 0.000 0.435 19 A N 6.701 129.666 122.820 0.242 0.000 2.293 19 A HA 0.772 5.083 4.320 -0.016 0.000 0.302 19 A C -0.076 177.590 177.584 0.137 0.000 1.119 19 A CA -0.558 51.607 52.037 0.214 0.000 0.823 19 A CB 1.006 20.151 19.000 0.242 0.000 1.097 19 A HN 0.790 nan 8.150 nan 0.000 0.491 20 R N 2.001 122.567 120.500 0.109 0.000 2.476 20 R HA 0.511 4.841 4.340 -0.016 0.000 0.305 20 R C -1.484 174.873 176.300 0.096 0.000 0.965 20 R CA -0.541 55.617 56.100 0.097 0.000 0.867 20 R CB 0.777 31.126 30.300 0.082 0.000 1.176 20 R HN 0.580 nan 8.270 nan 0.000 0.447 21 I N 4.562 125.193 120.570 0.103 0.000 2.321 21 I HA 0.112 4.273 4.170 -0.016 0.000 0.291 21 I C 1.400 177.594 176.117 0.128 0.000 0.998 21 I CA -0.194 61.175 61.300 0.115 0.000 1.227 21 I CB 1.421 39.491 38.000 0.117 0.000 1.368 21 I HN 0.862 nan 8.210 nan 0.000 0.466 22 S N 6.972 122.740 115.700 0.114 0.000 2.395 22 S HA 0.151 4.611 4.470 -0.016 0.000 0.225 22 S C 0.586 175.257 174.600 0.117 0.000 1.027 22 S CA 0.381 58.642 58.200 0.101 0.000 0.965 22 S CB 0.096 63.342 63.200 0.076 0.000 0.812 22 S HN 0.557 nan 8.310 nan 0.000 0.482 23 L N 0.513 121.817 121.223 0.135 0.000 2.436 23 L HA 0.636 4.967 4.340 -0.016 0.000 0.268 23 L C -1.586 175.411 176.870 0.211 0.000 0.974 23 L CA -0.699 54.224 54.840 0.139 0.000 0.826 23 L CB 2.324 44.431 42.059 0.079 0.000 1.291 23 L HN 0.272 nan 8.230 nan 0.000 0.406 24 F N 1.310 121.285 119.950 0.042 0.000 2.573 24 F HA 0.447 4.964 4.527 -0.016 0.000 0.316 24 F C -0.346 175.461 175.800 0.011 0.000 1.148 24 F CA -0.213 57.806 58.000 0.033 0.000 0.940 24 F CB 2.057 41.086 39.000 0.049 0.000 1.214 24 F HN 0.264 nan 8.300 nan 0.000 0.448 25 T N 7.285 121.386 114.554 -0.755 0.000 2.811 25 T HA 0.410 4.750 4.350 -0.016 0.000 0.309 25 T C 0.274 174.590 174.700 -0.641 0.000 1.005 25 T CA -0.431 61.366 62.100 -0.505 0.000 0.955 25 T CB 0.109 68.762 68.868 -0.357 0.000 0.970 25 T HN 0.395 nan 8.240 nan 0.000 0.496 26 L N 2.970 124.021 121.223 -0.287 0.000 2.492 26 L HA 0.065 4.396 4.340 -0.016 0.000 0.280 26 L C 2.115 178.897 176.870 -0.147 0.000 1.240 26 L CA -0.109 54.659 54.840 -0.119 0.000 0.831 26 L CB 0.348 42.379 42.059 -0.046 0.000 1.100 26 L HN 0.737 nan 8.230 nan 0.000 0.505 27 E N -0.082 120.062 120.200 -0.093 0.000 2.482 27 E HA -0.130 4.210 4.350 -0.016 0.000 0.196 27 E C 1.590 178.141 176.600 -0.083 0.000 1.047 27 E CA 0.878 57.220 56.400 -0.096 0.000 0.869 27 E CB 0.050 29.701 29.700 -0.080 0.000 0.836 27 E HN 0.749 nan 8.360 nan 0.000 0.520 28 S N 0.209 115.863 115.700 -0.077 0.000 2.423 28 S HA 0.076 4.536 4.470 -0.016 0.000 0.231 28 S C 1.845 176.401 174.600 -0.073 0.000 1.014 28 S CA 0.699 58.857 58.200 -0.070 0.000 0.965 28 S CB -0.207 62.951 63.200 -0.070 0.000 0.785 28 S HN 0.623 nan 8.310 nan 0.000 0.495 29 G N -0.023 108.723 108.800 -0.089 0.000 2.195 29 G HA2 -0.212 3.738 3.960 -0.016 0.000 0.224 29 G HA3 -0.212 3.738 3.960 -0.016 0.000 0.224 29 G C 0.061 174.912 174.900 -0.082 0.000 0.990 29 G CA -0.113 44.934 45.100 -0.088 0.000 0.639 29 G HN 0.660 nan 8.290 nan 0.000 0.514 30 V N 1.601 121.466 119.914 -0.082 0.000 2.740 30 V HA 0.429 4.540 4.120 -0.016 0.000 0.303 30 V C 0.902 176.954 176.094 -0.070 0.000 1.054 30 V CA 0.316 62.572 62.300 -0.073 0.000 1.106 30 V CB 1.423 33.191 31.823 -0.090 0.000 0.957 30 V HN 0.308 nan 8.190 nan 0.000 0.486 31 I N 5.432 125.978 120.570 -0.039 0.000 2.330 31 I HA 0.362 4.523 4.170 -0.016 0.000 0.289 31 I C -0.193 175.950 176.117 0.043 0.000 1.001 31 I CA -0.088 61.204 61.300 -0.013 0.000 1.193 31 I CB 1.219 39.212 38.000 -0.011 0.000 1.345 31 I HN 0.393 nan 8.210 nan 0.000 0.461 32 L N 6.937 128.218 121.223 0.096 0.000 2.334 32 L HA 0.547 4.877 4.340 -0.016 0.000 0.277 32 L C 0.110 177.090 176.870 0.184 0.000 1.075 32 L CA -0.555 54.383 54.840 0.164 0.000 0.804 32 L CB 0.868 43.049 42.059 0.203 0.000 1.174 32 L HN 0.544 nan 8.230 nan 0.000 0.438 33 R N 1.422 122.038 120.500 0.193 0.000 2.740 33 R HA 0.306 4.636 4.340 -0.016 0.000 0.282 33 R C -1.070 175.329 176.300 0.165 0.000 0.969 33 R CA -0.959 55.232 56.100 0.151 0.000 0.918 33 R CB 1.521 31.886 30.300 0.108 0.000 1.175 33 R HN 0.607 nan 8.270 nan 0.000 0.464 34 D N 0.455 120.934 120.400 0.132 0.000 2.697 34 D HA -0.121 4.509 4.640 -0.016 0.000 0.238 34 D C -0.594 175.796 176.300 0.149 0.000 1.152 34 D CA 0.734 54.805 54.000 0.119 0.000 0.666 34 D CB -1.305 39.549 40.800 0.091 0.000 1.037 34 D HN 0.129 nan 8.370 nan 0.000 0.423 35 V N 0.984 120.993 119.914 0.160 0.000 2.372 35 V HA 0.253 4.364 4.120 -0.016 0.000 0.261 35 V C -1.488 174.685 176.094 0.132 0.000 1.055 35 V CA -1.124 61.278 62.300 0.169 0.000 0.930 35 V CB 0.787 32.705 31.823 0.159 0.000 1.031 35 V HN 0.060 nan 8.190 nan 0.000 0.479 36 P HA 0.289 nan 4.420 nan 0.000 0.279 36 P C -0.777 176.594 177.300 0.118 0.000 1.239 36 P CA -0.216 62.952 63.100 0.112 0.000 0.789 36 P CB 1.600 33.360 31.700 0.099 0.000 0.933 37 V N 2.520 122.515 119.914 0.134 0.000 2.398 37 V HA 0.442 4.552 4.120 -0.016 0.000 0.282 37 V C 0.513 176.726 176.094 0.198 0.000 1.014 37 V CA -0.915 61.486 62.300 0.169 0.000 0.838 37 V CB 0.988 32.918 31.823 0.179 0.000 1.018 37 V HN 0.715 nan 8.190 nan 0.000 0.432 38 A N 5.337 128.239 122.820 0.136 0.000 2.407 38 A HA 0.811 5.122 4.320 -0.016 0.000 0.248 38 A C -0.578 177.073 177.584 0.112 0.000 1.082 38 A CA 0.111 52.184 52.037 0.060 0.000 0.785 38 A CB 0.341 19.362 19.000 0.036 0.000 1.020 38 A HN 1.350 nan 8.150 nan 0.000 0.489 39 Y N -1.442 118.787 120.300 -0.120 0.000 2.677 39 Y HA 0.766 5.306 4.550 -0.016 0.000 0.334 39 Y C -0.988 174.725 175.900 -0.312 0.000 1.196 39 Y CA -1.476 56.499 58.100 -0.208 0.000 1.059 39 Y CB 1.134 39.483 38.460 -0.185 0.000 1.315 39 Y HN 0.623 nan 8.280 nan 0.000 0.455 40 K N 1.374 121.601 120.400 -0.288 0.000 2.468 40 K HA 0.791 5.102 4.320 -0.016 0.000 0.252 40 K C -1.535 174.581 176.600 -0.805 0.000 0.932 40 K CA -0.209 55.664 56.287 -0.691 0.000 0.794 40 K CB 2.184 34.071 32.500 -1.022 0.000 1.241 40 K HN 1.031 nan 8.250 nan 0.000 0.428 41 S N 2.239 117.412 115.700 -0.877 0.000 2.632 41 S HA 0.743 5.203 4.470 -0.016 0.000 0.289 41 S C -1.212 172.899 174.600 -0.816 0.000 1.115 41 S CA -0.968 56.772 58.200 -0.768 0.000 0.889 41 S CB 1.010 63.953 63.200 -0.430 0.000 1.116 41 S HN 0.533 nan 8.310 nan 0.000 0.486 42 W N 0.206 121.420 121.300 -0.143 0.000 3.129 42 W HA 0.568 5.218 4.660 -0.016 0.000 0.333 42 W C 0.518 177.081 176.519 0.072 0.000 1.141 42 W CA -0.047 57.296 57.345 -0.003 0.000 1.224 42 W CB 1.581 31.065 29.460 0.040 0.000 1.393 42 W HN 1.462 nan 8.180 nan 0.000 0.499 43 G N 2.039 111.051 108.800 0.353 0.000 2.660 43 G HA2 -0.180 3.770 3.960 -0.016 0.000 0.215 43 G HA3 -0.180 3.770 3.960 -0.016 0.000 0.215 43 G C -1.234 173.910 174.900 0.406 0.000 1.345 43 G CA -0.739 44.554 45.100 0.322 0.000 0.877 43 G HN 0.588 nan 8.290 nan 0.000 0.549 44 R N -0.967 119.734 120.500 0.335 0.000 2.725 44 R HA 0.599 4.930 4.340 -0.016 0.000 0.277 44 R C 0.244 176.615 176.300 0.118 0.000 0.987 44 R CA -1.016 55.205 56.100 0.200 0.000 0.901 44 R CB 1.253 31.607 30.300 0.089 0.000 1.207 44 R HN 0.638 nan 8.270 nan 0.000 0.463 45 M N 3.328 122.838 119.600 -0.151 0.000 2.238 45 M HA 0.060 4.530 4.480 -0.016 0.000 0.347 45 M C 0.385 176.647 176.300 -0.064 0.000 1.173 45 M CA -0.173 55.032 55.300 -0.160 0.000 1.147 45 M CB 0.647 33.011 32.600 -0.393 0.000 1.547 45 M HN 0.655 nan 8.290 nan 0.000 0.455 46 N N 2.348 121.037 118.700 -0.019 0.000 2.322 46 N HA 0.073 4.803 4.740 -0.016 0.000 0.270 46 N C 0.464 175.955 175.510 -0.033 0.000 1.286 46 N CA -0.573 52.465 53.050 -0.020 0.000 0.948 46 N CB 0.005 38.486 38.487 -0.010 0.000 1.164 46 N HN 0.422 nan 8.380 nan 0.000 0.551 47 V N -0.896 119.003 119.914 -0.025 0.000 2.515 47 V HA -0.118 3.992 4.120 -0.016 0.000 0.250 47 V C 2.187 178.269 176.094 -0.021 0.000 1.058 47 V CA 1.809 64.094 62.300 -0.025 0.000 1.064 47 V CB -0.863 30.949 31.823 -0.018 0.000 0.675 47 V HN 0.748 nan 8.190 nan 0.000 0.461 48 S N -0.977 114.715 115.700 -0.014 0.000 2.527 48 S HA 0.059 4.519 4.470 -0.016 0.000 0.222 48 S C 0.901 175.499 174.600 -0.003 0.000 0.985 48 S CA -0.107 58.090 58.200 -0.005 0.000 0.921 48 S CB -0.223 62.977 63.200 0.000 0.000 0.772 48 S HN 0.620 nan 8.310 nan 0.000 0.529 49 R N 1.311 121.801 120.500 -0.016 0.000 3.416 49 R HA -0.152 4.179 4.340 -0.016 0.000 0.263 49 R C -0.837 175.468 176.300 0.009 0.000 1.053 49 R CA 1.008 57.093 56.100 -0.024 0.000 0.705 49 R CB -2.301 27.976 30.300 -0.039 0.000 1.124 49 R HN 0.497 nan 8.270 nan 0.000 0.444 50 D N -0.783 119.631 120.400 0.024 0.000 2.594 50 D HA -0.021 4.609 4.640 -0.016 0.000 0.256 50 D C 0.273 176.610 176.300 0.061 0.000 1.393 50 D CA -0.407 53.610 54.000 0.029 0.000 0.797 50 D CB -0.208 40.606 40.800 0.023 0.000 1.110 50 D HN 0.332 nan 8.370 nan 0.000 0.495 51 N N 0.304 119.068 118.700 0.107 0.000 2.380 51 N HA 0.056 4.786 4.740 -0.016 0.000 0.255 51 N C -0.385 175.294 175.510 0.281 0.000 1.158 51 N CA -0.524 52.657 53.050 0.219 0.000 0.878 51 N CB -0.642 37.952 38.487 0.179 0.000 1.138 51 N HN 0.141 nan 8.380 nan 0.000 0.509 52 C N 1.078 120.476 119.300 0.162 0.000 2.576 52 C HA 0.499 4.949 4.460 -0.016 0.000 0.401 52 C C 0.083 175.037 174.990 -0.060 0.000 1.314 52 C CA -0.259 58.845 59.018 0.143 0.000 1.855 52 C CB -0.589 27.228 27.740 0.129 0.000 2.537 52 C HN 0.254 nan 8.230 nan 0.000 0.578 53 V N 8.684 128.511 119.914 -0.145 0.000 2.378 53 V HA 0.402 4.513 4.120 -0.016 0.000 0.288 53 V C 0.122 176.014 176.094 -0.336 0.000 1.016 53 V CA -0.216 61.904 62.300 -0.300 0.000 0.840 53 V CB 1.347 32.919 31.823 -0.418 0.000 0.994 53 V HN 0.750 nan 8.190 nan 0.000 0.431 54 I N 5.320 125.676 120.570 -0.358 0.000 2.331 54 I HA 0.413 4.574 4.170 -0.016 0.000 0.292 54 I C -0.405 175.538 176.117 -0.290 0.000 0.998 54 I CA -0.581 60.496 61.300 -0.371 0.000 1.267 54 I CB 1.755 39.403 38.000 -0.586 0.000 1.386 54 I HN 0.268 nan 8.210 nan 0.000 0.476 55 V N 5.807 125.588 119.914 -0.223 0.000 2.384 55 V HA 0.259 4.369 4.120 -0.016 0.000 0.287 55 V C -0.256 175.869 176.094 0.051 0.000 1.020 55 V CA -0.610 61.632 62.300 -0.097 0.000 0.850 55 V CB 1.417 33.122 31.823 -0.196 0.000 0.987 55 V HN 0.797 nan 8.190 nan 0.000 0.436 56 C N 5.342 124.726 119.300 0.139 0.000 2.285 56 C HA 0.538 4.988 4.460 -0.016 0.000 0.335 56 C C 0.740 175.845 174.990 0.191 0.000 1.267 56 C CA -0.812 58.304 59.018 0.162 0.000 1.762 56 C CB -0.927 26.977 27.740 0.273 0.000 2.365 56 C HN 1.079 nan 8.230 nan 0.000 0.527 57 H N 0.989 120.089 119.070 0.050 0.000 2.430 57 H HA 0.551 5.098 4.556 -0.016 0.000 0.359 57 H C 0.636 175.999 175.328 0.059 0.000 1.672 57 H CA -0.043 56.079 56.048 0.123 0.000 1.445 57 H CB 0.078 29.909 29.762 0.115 0.000 1.642 57 H HN 0.574 nan 8.280 nan 0.000 0.593 58 T N -1.745 112.797 114.554 -0.021 0.000 2.862 58 T HA 0.130 4.470 4.350 -0.016 0.000 0.276 58 T C 1.332 176.118 174.700 0.144 0.000 0.974 58 T CA -0.415 61.629 62.100 -0.093 0.000 0.966 58 T CB 0.978 69.623 68.868 -0.372 0.000 1.072 58 T HN 0.634 nan 8.240 nan 0.000 0.538 59 L N 1.193 122.463 121.223 0.078 0.000 2.010 59 L HA -0.098 4.233 4.340 -0.016 0.000 0.219 59 L C 2.311 179.294 176.870 0.188 0.000 1.077 59 L CA 2.915 57.789 54.840 0.057 0.000 0.773 59 L CB -1.148 40.922 42.059 0.017 0.000 0.892 59 L HN 1.072 nan 8.230 nan 0.000 0.436 60 T N -3.639 111.013 114.554 0.163 0.000 3.134 60 T HA 0.286 4.626 4.350 -0.016 0.000 0.260 60 T C 0.618 175.589 174.700 0.451 0.000 1.027 60 T CA 0.089 62.360 62.100 0.285 0.000 0.913 60 T CB -0.649 68.238 68.868 0.032 0.000 1.046 60 T HN 0.528 nan 8.240 nan 0.000 0.553 61 S N 1.474 117.314 115.700 0.233 0.000 2.693 61 S HA 0.686 5.146 4.470 -0.016 0.000 0.276 61 S C 0.472 174.998 174.600 -0.124 0.000 1.192 61 S CA -0.346 57.854 58.200 -0.001 0.000 0.994 61 S CB 1.370 64.375 63.200 -0.326 0.000 1.012 61 S HN 0.608 nan 8.310 nan 0.000 0.550 62 S N 0.376 115.805 115.700 -0.451 0.000 2.646 62 S HA 0.625 5.086 4.470 -0.016 0.000 0.273 62 S C 1.273 175.608 174.600 -0.441 0.000 1.168 62 S CA -0.421 57.478 58.200 -0.502 0.000 1.013 62 S CB 0.122 63.001 63.200 -0.536 0.000 1.098 62 S HN 1.366 nan 8.310 nan 0.000 0.544 63 A N -0.644 122.007 122.820 -0.282 0.000 2.172 63 A HA 0.076 4.387 4.320 -0.016 0.000 0.216 63 A C 0.551 178.098 177.584 -0.060 0.000 1.154 63 A CA 0.685 52.608 52.037 -0.190 0.000 0.701 63 A CB -1.156 17.718 19.000 -0.209 0.000 0.789 63 A HN 0.833 nan 8.150 nan 0.000 0.465 64 H N -0.448 118.652 119.070 0.050 0.000 3.045 64 H HA 0.298 4.844 4.556 -0.016 0.000 0.254 64 H C 1.162 176.531 175.328 0.068 0.000 1.747 64 H CA -0.081 56.049 56.048 0.137 0.000 1.444 64 H CB 0.086 29.866 29.762 0.030 0.000 1.778 64 H HN 0.057 nan 8.280 nan 0.000 0.544 65 V N 1.354 121.310 119.914 0.069 0.000 2.490 65 V HA -0.270 3.840 4.120 -0.016 0.000 0.250 65 V C 2.261 177.980 176.094 -0.625 0.000 1.061 65 V CA 2.265 64.299 62.300 -0.443 0.000 1.064 65 V CB -0.592 31.132 31.823 -0.164 0.000 0.670 65 V HN 0.834 nan 8.190 nan 0.000 0.461 66 T N -1.200 113.021 114.554 -0.554 0.000 2.869 66 T HA -0.219 4.122 4.350 -0.016 0.000 0.270 66 T C 1.866 176.437 174.700 -0.216 0.000 1.082 66 T CA 1.682 63.458 62.100 -0.541 0.000 1.123 66 T CB -0.537 67.986 68.868 -0.575 0.000 0.856 66 T HN 0.643 nan 8.240 nan 0.000 0.499 67 S N 0.416 116.040 115.700 -0.127 0.000 2.496 67 S HA 0.024 4.485 4.470 -0.016 0.000 0.224 67 S C 1.771 176.458 174.600 0.145 0.000 0.996 67 S CA 0.192 58.413 58.200 0.036 0.000 0.927 67 S CB -0.681 62.585 63.200 0.110 0.000 0.774 67 S HN 0.919 nan 8.310 nan 0.000 0.524 68 W N -2.331 119.026 121.300 0.094 0.000 2.773 68 W HA 0.482 5.132 4.660 -0.016 0.000 0.297 68 W C -0.233 176.406 176.519 0.201 0.000 1.050 68 W CA -0.562 56.829 57.345 0.077 0.000 1.467 68 W CB -0.231 29.215 29.460 -0.023 0.000 0.977 68 W HN 0.280 nan 8.180 nan 0.000 0.573 69 W N 4.014 125.098 121.300 -0.359 0.000 2.159 69 W HA 0.324 4.974 4.660 -0.018 0.000 0.375 69 W C -1.519 174.971 176.519 -0.048 0.000 0.794 69 W CA -2.965 54.261 57.345 -0.198 0.000 2.716 69 W CB -0.435 28.796 29.460 -0.381 0.000 1.583 69 W HN -0.207 nan 8.180 nan 0.000 0.702 70 P HA -0.161 nan 4.420 nan 0.000 0.216 70 P C 1.588 178.957 177.300 0.115 0.000 1.150 70 P CA 2.262 65.417 63.100 0.091 0.000 0.837 70 P CB -0.251 31.473 31.700 0.040 0.000 0.786 71 T N -3.661 110.923 114.554 0.051 0.000 3.160 71 T HA 0.043 4.383 4.350 -0.016 0.000 0.257 71 T C 1.572 176.179 174.700 -0.155 0.000 1.147 71 T CA 0.275 62.357 62.100 -0.030 0.000 1.064 71 T CB -0.925 67.920 68.868 -0.039 0.000 0.949 71 T HN -0.109 nan 8.240 nan 0.000 0.526 72 L N -0.370 120.701 121.223 -0.253 0.000 2.492 72 L HA 0.438 4.768 4.340 -0.016 0.000 0.223 72 L C 0.049 176.540 176.870 -0.631 0.000 1.132 72 L CA 0.449 54.904 54.840 -0.641 0.000 0.850 72 L CB -0.299 41.074 42.059 -1.143 0.000 0.966 72 L HN 0.259 nan 8.230 nan 0.000 0.454 73 F N -0.505 119.315 119.950 -0.216 0.000 2.399 73 F HA 0.614 5.131 4.527 -0.016 0.000 0.334 73 F C 0.980 176.712 175.800 -0.113 0.000 1.097 73 F CA -0.150 57.761 58.000 -0.149 0.000 1.076 73 F CB 1.155 40.017 39.000 -0.230 0.000 1.162 73 F HN -0.034 nan 8.300 nan 0.000 0.495 74 G N 1.915 110.763 108.800 0.080 0.000 2.355 74 G HA2 -0.005 3.945 3.960 -0.016 0.000 0.619 74 G HA3 -0.005 3.945 3.960 -0.016 0.000 0.619 74 G C -1.702 173.208 174.900 0.016 0.000 1.337 74 G CA -1.196 43.937 45.100 0.054 0.000 0.993 74 G HN 0.589 nan 8.290 nan 0.000 0.599 75 Q N 0.539 120.348 119.800 0.014 0.000 2.300 75 Q HA 0.396 4.727 4.340 -0.016 0.000 0.280 75 Q C 1.569 177.557 176.000 -0.021 0.000 1.033 75 Q CA 1.885 57.687 55.803 -0.001 0.000 0.903 75 Q CB 0.348 29.086 28.738 0.000 0.000 1.195 75 Q HN 2.553 nan 8.270 nan 0.000 0.386 76 G N 4.153 112.936 108.800 -0.028 0.000 2.212 76 G HA2 -0.250 3.700 3.960 -0.016 0.000 0.266 76 G HA3 -0.250 3.700 3.960 -0.016 0.000 0.266 76 G C 0.215 175.076 174.900 -0.066 0.000 0.978 76 G CA 0.442 45.518 45.100 -0.041 0.000 0.632 76 G HN 0.569 nan 8.290 nan 0.000 0.537 77 R N -0.074 120.375 120.500 -0.085 0.000 2.541 77 R HA 0.752 5.082 4.340 -0.016 0.000 0.263 77 R C 1.818 177.992 176.300 -0.209 0.000 1.112 77 R CA 0.067 56.068 56.100 -0.164 0.000 1.170 77 R CB -0.206 29.983 30.300 -0.186 0.000 1.167 77 R HN 0.423 nan 8.270 nan 0.000 0.582 78 A N 0.901 123.483 122.820 -0.397 0.000 1.883 78 A HA -0.102 4.208 4.320 -0.016 0.000 0.217 78 A C 0.463 177.835 177.584 -0.352 0.000 1.186 78 A CA 1.323 53.068 52.037 -0.486 0.000 0.624 78 A CB -0.389 18.099 19.000 -0.853 0.000 0.822 78 A HN 0.421 nan 8.150 nan 0.000 0.444 79 F N 1.282 120.970 119.950 -0.438 0.000 2.467 79 F HA 0.302 4.820 4.527 -0.016 0.000 0.349 79 F C -0.016 175.648 175.800 -0.226 0.000 1.182 79 F CA -1.974 55.732 58.000 -0.491 0.000 1.279 79 F CB -0.243 38.061 39.000 -1.159 0.000 1.626 79 F HN 0.064 nan 8.300 nan 0.000 0.596 80 D N 1.681 122.195 120.400 0.191 0.000 2.393 80 D HA 0.036 4.666 4.640 -0.016 0.000 0.232 80 D C 1.310 177.716 176.300 0.176 0.000 1.192 80 D CA 0.104 54.188 54.000 0.140 0.000 0.882 80 D CB 0.983 41.841 40.800 0.096 0.000 1.038 80 D HN 0.468 nan 8.370 nan 0.000 0.499 81 T N -0.102 114.550 114.554 0.164 0.000 3.155 81 T HA -0.067 4.274 4.350 -0.016 0.000 0.264 81 T C 1.552 176.326 174.700 0.123 0.000 1.160 81 T CA 0.363 62.577 62.100 0.191 0.000 1.075 81 T CB 0.084 69.087 68.868 0.225 0.000 0.921 81 T HN 0.126 nan 8.240 nan 0.000 0.533 82 S N 1.108 116.841 115.700 0.056 0.000 2.478 82 S HA 0.184 4.645 4.470 -0.016 0.000 0.222 82 S C 1.989 176.547 174.600 -0.069 0.000 1.008 82 S CA -0.026 58.176 58.200 0.003 0.000 0.928 82 S CB 0.069 63.259 63.200 -0.018 0.000 0.781 82 S HN 0.547 nan 8.310 nan 0.000 0.518 83 R N -0.910 119.492 120.500 -0.163 0.000 2.250 83 R HA 0.293 4.624 4.340 -0.016 0.000 0.194 83 R C -0.517 175.513 176.300 -0.450 0.000 0.927 83 R CA 0.385 56.228 56.100 -0.427 0.000 1.052 83 R CB 0.461 30.281 30.300 -0.801 0.000 1.055 83 R HN 0.332 nan 8.270 nan 0.000 0.537 84 Y N -0.955 119.390 120.300 0.075 0.000 2.545 84 Y HA 0.311 4.852 4.550 -0.016 0.000 0.348 84 Y C -0.902 175.105 175.900 0.178 0.000 1.002 84 Y CA -1.538 56.620 58.100 0.097 0.000 1.039 84 Y CB 1.654 40.144 38.460 0.050 0.000 1.271 84 Y HN -0.192 nan 8.280 nan 0.000 0.467 85 F N 4.848 124.925 119.950 0.213 0.000 2.390 85 F HA 0.505 5.022 4.527 -0.015 0.000 0.361 85 F C -1.016 174.858 175.800 0.123 0.000 1.124 85 F CA -1.144 56.943 58.000 0.145 0.000 1.149 85 F CB 0.196 39.244 39.000 0.079 0.000 1.160 85 F HN 0.181 nan 8.300 nan 0.000 0.501 86 I N 8.478 128.901 120.570 -0.245 0.000 2.321 86 I HA 0.387 4.548 4.170 -0.016 0.000 0.291 86 I C -0.203 175.702 176.117 -0.354 0.000 0.998 86 I CA -0.621 60.545 61.300 -0.223 0.000 1.227 86 I CB 1.044 39.057 38.000 0.022 0.000 1.368 86 I HN 0.627 nan 8.210 nan 0.000 0.466 87 I N 6.051 126.383 120.570 -0.397 0.000 2.608 87 I HA 0.496 4.656 4.170 -0.016 0.000 0.295 87 I C -1.302 174.740 176.117 -0.125 0.000 1.049 87 I CA -0.361 60.745 61.300 -0.323 0.000 1.063 87 I CB 2.316 40.036 38.000 -0.466 0.000 1.248 87 I HN 0.693 nan 8.210 nan 0.000 0.424 88 C N 8.087 127.367 119.300 -0.033 0.000 2.364 88 C HA 0.678 5.129 4.460 -0.016 0.000 0.324 88 C C -0.953 173.998 174.990 -0.065 0.000 1.234 88 C CA -0.565 58.453 59.018 0.001 0.000 1.417 88 C CB 0.381 28.217 27.740 0.159 0.000 2.101 88 C HN 0.661 nan 8.230 nan 0.000 0.466 89 L N 5.730 126.853 121.223 -0.167 0.000 2.317 89 L HA 0.490 4.821 4.340 -0.016 0.000 0.281 89 L C 0.586 177.325 176.870 -0.218 0.000 1.024 89 L CA 0.097 54.757 54.840 -0.301 0.000 0.810 89 L CB 0.813 42.389 42.059 -0.804 0.000 1.240 89 L HN 0.708 nan 8.230 nan 0.000 0.427 90 N N 1.462 120.151 118.700 -0.018 0.000 2.513 90 N HA 0.115 4.845 4.740 -0.016 0.000 0.268 90 N C -0.955 174.735 175.510 0.299 0.000 1.180 90 N CA -0.424 52.727 53.050 0.168 0.000 0.948 90 N CB 0.518 39.090 38.487 0.142 0.000 1.083 90 N HN 0.434 nan 8.380 nan 0.000 0.455 91 Y N 2.064 122.625 120.300 0.436 0.000 2.397 91 Y HA 0.101 4.642 4.550 -0.016 0.000 0.335 91 Y C 0.785 176.774 175.900 0.147 0.000 1.213 91 Y CA -0.912 57.313 58.100 0.208 0.000 1.391 91 Y CB 0.682 39.142 38.460 0.000 0.000 1.293 91 Y HN 0.274 nan 8.280 nan 0.000 0.557 92 L N 2.267 123.649 121.223 0.266 0.000 2.525 92 L HA 0.082 4.412 4.340 -0.016 0.000 0.278 92 L C 1.216 178.152 176.870 0.110 0.000 1.218 92 L CA 1.145 56.088 54.840 0.172 0.000 0.878 92 L CB -0.065 42.130 42.059 0.225 0.000 1.127 92 L HN 1.117 nan 8.230 nan 0.000 0.492 93 G N 1.614 110.320 108.800 -0.158 0.000 2.213 93 G HA2 -0.264 3.686 3.960 -0.016 0.000 0.226 93 G HA3 -0.264 3.686 3.960 -0.016 0.000 0.226 93 G C 0.336 175.121 174.900 -0.191 0.000 0.992 93 G CA 0.150 45.115 45.100 -0.226 0.000 0.632 93 G HN 0.661 nan 8.290 nan 0.000 0.511 94 S N 1.394 117.041 115.700 -0.088 0.000 2.601 94 S HA 0.610 5.070 4.470 -0.016 0.000 0.271 94 S C -0.763 173.642 174.600 -0.325 0.000 1.305 94 S CA -0.556 57.600 58.200 -0.073 0.000 1.022 94 S CB 1.586 64.902 63.200 0.194 0.000 0.940 94 S HN 0.119 nan 8.310 nan 0.000 0.525 95 P HA 0.170 nan 4.420 nan 0.000 0.249 95 P C -0.212 176.713 177.300 -0.624 0.000 1.229 95 P CA 0.350 62.943 63.100 -0.845 0.000 0.788 95 P CB -0.138 30.654 31.700 -1.512 0.000 1.072 96 F N 0.097 120.001 119.950 -0.076 0.000 2.925 96 F HA 0.507 5.024 4.527 -0.017 0.000 0.302 96 F C 1.741 177.546 175.800 0.008 0.000 1.189 96 F CA 0.155 58.151 58.000 -0.007 0.000 1.346 96 F CB 0.186 39.189 39.000 0.006 0.000 0.954 96 F HN 0.077 nan 8.300 nan 0.000 0.506 97 G N -0.902 107.963 108.800 0.108 0.000 3.131 97 G HA2 -0.214 3.736 3.960 -0.016 0.000 0.198 97 G HA3 -0.214 3.736 3.960 -0.016 0.000 0.198 97 G C 0.505 175.444 174.900 0.064 0.000 1.435 97 G CA -0.237 44.913 45.100 0.084 0.000 1.016 97 G HN 0.179 nan 8.290 nan 0.000 0.499 98 S N 1.365 117.115 115.700 0.083 0.000 2.587 98 S HA 0.540 5.001 4.470 -0.016 0.000 0.260 98 S C 0.954 175.565 174.600 0.018 0.000 1.353 98 S CA 0.260 58.513 58.200 0.088 0.000 0.995 98 S CB 0.958 64.248 63.200 0.149 0.000 0.912 98 S HN 1.681 nan 8.310 nan 0.000 0.568 99 A N 0.551 123.399 122.820 0.046 0.000 2.540 99 A HA 0.542 4.853 4.320 -0.016 0.000 0.239 99 A C 0.794 178.100 177.584 -0.464 0.000 1.061 99 A CA 0.504 52.541 52.037 -0.001 0.000 0.758 99 A CB -0.725 18.405 19.000 0.217 0.000 0.991 99 A HN 1.122 nan 8.150 nan 0.000 0.502 100 G N 1.290 109.583 108.800 -0.844 0.000 2.428 100 G HA2 0.480 4.430 3.960 -0.016 0.000 0.304 100 G HA3 0.480 4.430 3.960 -0.016 0.000 0.304 100 G C -2.646 171.737 174.900 -0.862 0.000 1.303 100 G CA -0.126 43.987 45.100 -1.644 0.000 0.825 100 G HN 0.218 nan 8.290 nan 0.000 0.484 101 P HA -0.034 nan 4.420 nan 0.000 0.218 101 P C 1.682 178.971 177.300 -0.018 0.000 1.146 101 P CA 1.381 64.423 63.100 -0.096 0.000 0.820 101 P CB 0.171 31.846 31.700 -0.042 0.000 0.778 102 C N -1.528 117.712 119.300 -0.100 0.000 2.514 102 C HA 0.113 4.563 4.460 -0.016 0.000 0.271 102 C C 1.495 176.499 174.990 0.022 0.000 1.399 102 C CA 0.341 59.342 59.018 -0.028 0.000 1.765 102 C CB -1.380 26.323 27.740 -0.061 0.000 1.893 102 C HN 0.275 nan 8.230 nan 0.000 0.531 103 S N 1.048 116.787 115.700 0.065 0.000 2.646 103 S HA 0.459 4.920 4.470 -0.016 0.000 0.276 103 S C -3.008 171.661 174.600 0.115 0.000 1.222 103 S CA -1.188 57.076 58.200 0.107 0.000 1.014 103 S CB 0.634 63.911 63.200 0.127 0.000 0.991 103 S HN 0.032 nan 8.310 nan 0.000 0.533 104 P HA 0.109 nan 4.420 nan 0.000 0.261 104 P C -0.760 176.369 177.300 -0.285 0.000 1.183 104 P CA 0.194 63.245 63.100 -0.083 0.000 0.761 104 P CB 0.179 31.853 31.700 -0.043 0.000 0.785 105 D N 5.423 125.540 120.400 -0.473 0.000 2.339 105 D HA 0.045 4.676 4.640 -0.016 0.000 0.256 105 D C -1.135 174.961 176.300 -0.340 0.000 1.214 105 D CA -2.021 51.524 54.000 -0.760 0.000 0.877 105 D CB 0.631 41.084 40.800 -0.577 0.000 1.111 105 D HN 0.233 nan 8.370 nan 0.000 0.478 106 P HA -0.059 nan 4.420 nan 0.000 0.231 106 P C -0.386 176.873 177.300 -0.070 0.000 1.158 106 P CA 0.505 63.553 63.100 -0.087 0.000 0.763 106 P CB 0.350 32.045 31.700 -0.009 0.000 0.805 107 D N 0.511 120.853 120.400 -0.096 0.000 3.110 107 D HA 0.496 5.126 4.640 -0.016 0.000 0.254 107 D C 0.696 176.955 176.300 -0.068 0.000 1.283 107 D CA 0.126 54.089 54.000 -0.061 0.000 0.944 107 D CB 0.209 40.985 40.800 -0.040 0.000 1.066 107 D HN 0.159 nan 8.370 nan 0.000 0.496 114 Y N 1.131 121.458 120.300 0.045 0.000 2.193 114 Y HA -0.016 4.525 4.550 -0.016 0.000 0.285 114 Y C 2.238 178.174 175.900 0.060 0.000 1.166 114 Y CA 2.726 60.886 58.100 0.100 0.000 1.181 114 Y CB -0.707 37.901 38.460 0.246 0.000 0.976 114 Y HN 0.862 nan 8.280 nan 0.000 0.520 115 G N 0.223 109.127 108.800 0.174 0.000 2.651 115 G HA2 -0.445 3.505 3.960 -0.016 0.000 0.315 115 G HA3 -0.445 3.505 3.960 -0.016 0.000 0.315 115 G C 1.301 176.269 174.900 0.113 0.000 1.258 115 G CA 0.966 46.097 45.100 0.052 0.000 1.002 115 G HN 0.757 nan 8.290 nan 0.000 0.551 116 A N -0.920 121.937 122.820 0.060 0.000 2.209 116 A HA 0.281 4.592 4.320 -0.016 0.000 0.212 116 A C 1.982 179.648 177.584 0.138 0.000 1.158 116 A CA 2.134 54.232 52.037 0.102 0.000 0.742 116 A CB -0.158 18.860 19.000 0.030 0.000 0.790 116 A HN 0.372 nan 8.150 nan 0.000 0.472 117 K N -0.903 119.597 120.400 0.166 0.000 2.387 117 K HA 0.206 4.516 4.320 -0.016 0.000 0.198 117 K C -0.304 176.414 176.600 0.196 0.000 1.022 117 K CA -0.505 55.877 56.287 0.159 0.000 1.128 117 K CB -0.543 32.041 32.500 0.140 0.000 0.853 117 K HN 0.498 nan 8.250 nan 0.000 0.523 118 F N 3.518 123.507 119.950 0.066 0.000 2.571 118 F HA 0.081 4.599 4.527 -0.016 0.000 0.384 118 F C -1.704 174.048 175.800 -0.080 0.000 1.058 118 F CA -1.816 56.121 58.000 -0.105 0.000 1.200 118 F CB 0.412 39.305 39.000 -0.178 0.000 1.077 118 F HN -0.035 nan 8.300 nan 0.000 0.558 119 P HA 0.076 nan 4.420 nan 0.000 0.269 119 P C -0.874 176.179 177.300 -0.411 0.000 1.215 119 P CA -0.108 62.687 63.100 -0.509 0.000 0.780 119 P CB 0.486 31.877 31.700 -0.514 0.000 0.898 120 R N 0.750 121.147 120.500 -0.171 0.000 2.537 120 R HA 0.338 4.669 4.340 -0.016 0.000 0.280 120 R C 0.547 176.790 176.300 -0.095 0.000 1.058 120 R CA 0.284 56.340 56.100 -0.072 0.000 1.057 120 R CB 0.074 30.358 30.300 -0.027 0.000 0.973 120 R HN 0.570 nan 8.270 nan 0.000 0.438 121 T N -1.332 113.205 114.554 -0.028 0.000 2.924 121 T HA 0.520 4.860 4.350 -0.016 0.000 0.291 121 T C 0.166 174.853 174.700 -0.023 0.000 1.045 121 T CA -0.927 61.167 62.100 -0.009 0.000 1.015 121 T CB 2.011 70.920 68.868 0.069 0.000 1.103 121 T HN 0.604 nan 8.240 nan 0.000 0.496 122 T N -0.790 113.743 114.554 -0.035 0.000 2.938 122 T HA 0.514 4.854 4.350 -0.016 0.000 0.285 122 T C 1.340 175.960 174.700 -0.133 0.000 1.028 122 T CA -1.130 60.924 62.100 -0.077 0.000 1.005 122 T CB 0.676 69.502 68.868 -0.070 0.000 1.157 122 T HN 0.375 nan 8.240 nan 0.000 0.550 123 I N 0.632 121.070 120.570 -0.220 0.000 2.179 123 I HA -0.101 4.060 4.170 -0.016 0.000 0.242 123 I C 2.759 178.698 176.117 -0.298 0.000 1.088 123 I CA 1.442 62.478 61.300 -0.440 0.000 1.357 123 I CB -1.278 36.397 38.000 -0.541 0.000 1.051 123 I HN 0.740 nan 8.210 nan 0.000 0.409 124 R N 0.600 120.979 120.500 -0.201 0.000 2.127 124 R HA -0.191 4.139 4.340 -0.016 0.000 0.238 124 R C 1.862 178.112 176.300 -0.084 0.000 1.134 124 R CA 1.469 57.469 56.100 -0.167 0.000 0.975 124 R CB -0.285 29.925 30.300 -0.150 0.000 0.865 124 R HN 0.431 nan 8.270 nan 0.000 0.447 125 D N 0.588 120.973 120.400 -0.024 0.000 2.097 125 D HA -0.140 4.490 4.640 -0.016 0.000 0.195 125 D C 1.459 177.749 176.300 -0.016 0.000 0.989 125 D CA 1.143 55.209 54.000 0.110 0.000 0.827 125 D CB -0.339 40.548 40.800 0.146 0.000 0.966 125 D HN 0.133 nan 8.370 nan 0.000 0.456 126 D N 0.284 120.625 120.400 -0.099 0.000 2.133 126 D HA -0.114 4.516 4.640 -0.016 0.000 0.195 126 D C 2.264 178.320 176.300 -0.408 0.000 0.997 126 D CA 0.546 54.385 54.000 -0.269 0.000 0.840 126 D CB -0.203 40.595 40.800 -0.004 0.000 0.947 126 D HN 0.079 nan 8.370 nan 0.000 0.452 127 V N 0.995 120.769 119.914 -0.235 0.000 2.427 127 V HA -0.177 3.933 4.120 -0.016 0.000 0.248 127 V C 2.518 178.466 176.094 -0.243 0.000 1.051 127 V CA 1.360 63.416 62.300 -0.406 0.000 1.048 127 V CB -0.268 31.189 31.823 -0.609 0.000 0.666 127 V HN 0.135 nan 8.190 nan 0.000 0.456 128 R N -0.533 119.932 120.500 -0.059 0.000 2.062 128 R HA -0.016 4.315 4.340 -0.016 0.000 0.229 128 R C 2.332 178.701 176.300 0.115 0.000 1.128 128 R CA 1.632 57.820 56.100 0.147 0.000 0.960 128 R CB -0.351 30.132 30.300 0.305 0.000 0.855 128 R HN 0.428 nan 8.270 nan 0.000 0.432 129 I N 0.248 120.743 120.570 -0.125 0.000 2.353 129 I HA -0.257 3.903 4.170 -0.016 0.000 0.248 129 I C 1.808 177.939 176.117 0.024 0.000 1.119 129 I CA 1.369 62.463 61.300 -0.344 0.000 1.417 129 I CB -0.037 37.401 38.000 -0.938 0.000 1.078 129 I HN 0.299 nan 8.210 nan 0.000 0.421 130 H N -0.148 118.943 119.070 0.035 0.000 2.319 130 H HA -0.251 4.295 4.556 -0.016 0.000 0.299 130 H C 2.330 177.813 175.328 0.259 0.000 1.092 130 H CA 1.429 57.588 56.048 0.186 0.000 1.302 130 H CB -0.074 29.923 29.762 0.392 0.000 1.373 130 H HN 0.252 nan 8.280 nan 0.000 0.497 131 R N 1.343 122.069 120.500 0.377 0.000 2.105 131 R HA -0.172 4.158 4.340 -0.016 0.000 0.239 131 R C 2.192 178.596 176.300 0.174 0.000 1.135 131 R CA 1.634 57.934 56.100 0.334 0.000 0.967 131 R CB -0.053 30.301 30.300 0.090 0.000 0.861 131 R HN 0.425 nan 8.270 nan 0.000 0.442 132 Q N -0.248 119.632 119.800 0.134 0.000 2.061 132 Q HA -0.158 4.173 4.340 -0.016 0.000 0.204 132 Q C 2.187 178.235 176.000 0.081 0.000 0.984 132 Q CA 2.014 57.876 55.803 0.097 0.000 0.846 132 Q CB -0.052 28.755 28.738 0.115 0.000 0.902 132 Q HN 0.252 nan 8.270 nan 0.000 0.421 133 V N 1.440 121.403 119.914 0.082 0.000 2.287 133 V HA -0.298 3.812 4.120 -0.016 0.000 0.248 133 V C 2.285 178.375 176.094 -0.007 0.000 1.053 133 V CA 1.715 64.026 62.300 0.018 0.000 1.027 133 V CB -0.669 31.130 31.823 -0.040 0.000 0.646 133 V HN 0.374 nan 8.190 nan 0.000 0.447 134 L N -0.224 121.034 121.223 0.058 0.000 2.081 134 L HA -0.235 4.095 4.340 -0.016 0.000 0.212 134 L C 2.377 179.292 176.870 0.075 0.000 1.080 134 L CA 1.727 56.616 54.840 0.081 0.000 0.754 134 L CB -0.874 41.307 42.059 0.202 0.000 0.893 134 L HN 0.353 nan 8.230 nan 0.000 0.433 135 D N -0.008 120.435 120.400 0.072 0.000 2.117 135 D HA -0.145 4.485 4.640 -0.016 0.000 0.197 135 D C 2.363 178.678 176.300 0.025 0.000 0.987 135 D CA 1.072 55.095 54.000 0.039 0.000 0.829 135 D CB -0.102 40.706 40.800 0.012 0.000 0.961 135 D HN 0.206 nan 8.370 nan 0.000 0.460 136 R N -0.069 120.446 120.500 0.026 0.000 2.120 136 R HA 0.007 4.338 4.340 -0.016 0.000 0.234 136 R C 2.190 178.497 176.300 0.012 0.000 1.123 136 R CA 0.515 56.629 56.100 0.023 0.000 0.975 136 R CB -0.162 30.159 30.300 0.034 0.000 0.866 136 R HN 0.252 nan 8.270 nan 0.000 0.446 137 L N -0.761 120.461 121.223 -0.002 0.000 2.478 137 L HA 0.102 4.432 4.340 -0.016 0.000 0.223 137 L C 1.208 178.054 176.870 -0.040 0.000 1.140 137 L CA 0.614 55.441 54.840 -0.020 0.000 0.842 137 L CB 0.038 42.077 42.059 -0.032 0.000 0.953 137 L HN 0.467 nan 8.230 nan 0.000 0.452 138 G N -0.020 108.771 108.800 -0.015 0.000 2.141 138 G HA2 -0.237 3.714 3.960 -0.016 0.000 0.242 138 G HA3 -0.237 3.714 3.960 -0.016 0.000 0.242 138 G C 0.239 175.131 174.900 -0.012 0.000 0.982 138 G CA -0.029 45.060 45.100 -0.018 0.000 0.662 138 G HN 0.076 nan 8.290 nan 0.000 0.527 139 V N 0.468 120.392 119.914 0.016 0.000 2.673 139 V HA 0.263 4.374 4.120 -0.016 0.000 0.303 139 V C 1.692 177.853 176.094 0.112 0.000 1.046 139 V CA 1.269 63.601 62.300 0.052 0.000 1.126 139 V CB 1.401 33.285 31.823 0.102 0.000 0.934 139 V HN 0.483 nan 8.190 nan 0.000 0.487 140 R N 2.271 122.826 120.500 0.092 0.000 2.221 140 R HA 0.248 4.579 4.340 -0.016 0.000 0.195 140 R C 0.604 177.003 176.300 0.165 0.000 0.956 140 R CA 0.291 56.463 56.100 0.121 0.000 1.064 140 R CB 0.541 30.877 30.300 0.060 0.000 1.049 140 R HN 0.843 nan 8.270 nan 0.000 0.534 141 Q N 0.001 119.829 119.800 0.045 0.000 2.479 141 Q HA 0.309 4.639 4.340 -0.016 0.000 0.276 141 Q C -1.890 173.994 176.000 -0.193 0.000 0.989 141 Q CA -0.605 55.151 55.803 -0.078 0.000 0.864 141 Q CB 1.967 30.706 28.738 0.001 0.000 1.444 141 Q HN 0.116 nan 8.270 nan 0.000 0.388 142 I N 2.841 123.196 120.570 -0.359 0.000 2.330 142 I HA 0.352 4.512 4.170 -0.016 0.000 0.289 142 I C 0.845 176.855 176.117 -0.179 0.000 1.001 142 I CA -0.133 60.984 61.300 -0.305 0.000 1.193 142 I CB 1.738 39.452 38.000 -0.477 0.000 1.345 142 I HN 0.908 nan 8.210 nan 0.000 0.461 143 A N 5.340 128.089 122.820 -0.119 0.000 1.930 143 A HA 0.417 4.727 4.320 -0.016 0.000 0.217 143 A C 1.032 178.542 177.584 -0.123 0.000 1.175 143 A CA 1.462 53.448 52.037 -0.084 0.000 0.627 143 A CB -0.041 18.944 19.000 -0.024 0.000 0.815 143 A HN 0.796 nan 8.150 nan 0.000 0.443 144 A N -2.126 120.594 122.820 -0.167 0.000 2.594 144 A HA 0.554 4.864 4.320 -0.016 0.000 0.296 144 A C -1.281 176.209 177.584 -0.157 0.000 1.061 144 A CA -0.350 51.619 52.037 -0.112 0.000 0.689 144 A CB 0.875 19.823 19.000 -0.088 0.000 1.280 144 A HN 0.515 nan 8.150 nan 0.000 0.406 145 V N 1.440 121.299 119.914 -0.093 0.000 2.448 145 V HA 0.659 4.770 4.120 -0.016 0.000 0.295 145 V C -0.497 175.600 176.094 0.006 0.000 1.025 145 V CA -0.523 61.697 62.300 -0.132 0.000 0.859 145 V CB 1.487 33.213 31.823 -0.162 0.000 0.988 145 V HN 0.784 nan 8.190 nan 0.000 0.431 146 V N 3.134 123.066 119.914 0.029 0.000 2.588 146 V HA 0.998 5.108 4.120 -0.016 0.000 0.304 146 V C 0.296 176.517 176.094 0.211 0.000 1.042 146 V CA -0.200 62.187 62.300 0.145 0.000 0.877 146 V CB 1.828 33.793 31.823 0.236 0.000 0.996 146 V HN 1.089 nan 8.190 nan 0.000 0.425 147 G N 2.270 111.203 108.800 0.222 0.000 2.733 147 G HA2 0.786 4.736 3.960 -0.016 0.000 0.297 147 G HA3 0.786 4.736 3.960 -0.016 0.000 0.297 147 G C -1.052 173.877 174.900 0.048 0.000 1.452 147 G CA 0.180 45.395 45.100 0.191 0.000 0.940 147 G HN 1.084 nan 8.290 nan 0.000 0.547 151 G N 0.296 109.137 108.800 0.068 0.000 2.475 151 G HA2 -0.149 3.802 3.960 -0.016 0.000 0.220 151 G HA3 -0.149 3.802 3.960 -0.016 0.000 0.220 151 G C 1.198 176.192 174.900 0.157 0.000 1.125 151 G CA 1.301 46.498 45.100 0.160 0.000 0.755 151 G HN 0.621 nan 8.290 nan 0.000 0.565 152 G N 0.124 108.945 108.800 0.035 0.000 2.511 152 G HA2 0.020 3.971 3.960 -0.016 0.000 0.217 152 G HA3 0.020 3.971 3.960 -0.016 0.000 0.217 152 G C 1.797 176.717 174.900 0.034 0.000 1.133 152 G CA 0.641 45.764 45.100 0.038 0.000 0.792 152 G HN 0.447 nan 8.290 nan 0.000 0.539 153 M N -0.308 119.244 119.600 -0.080 0.000 2.160 153 M HA 0.075 4.546 4.480 -0.016 0.000 0.264 153 M C 2.334 178.522 176.300 -0.187 0.000 1.073 153 M CA 1.036 56.131 55.300 -0.341 0.000 1.142 153 M CB -0.351 31.727 32.600 -0.870 0.000 1.358 153 M HN 0.195 nan 8.290 nan 0.000 0.422 154 H N 0.036 119.064 119.070 -0.069 0.000 2.319 154 H HA -0.112 4.434 4.556 -0.016 0.000 0.299 154 H C 2.204 177.746 175.328 0.357 0.000 1.092 154 H CA 2.120 58.244 56.048 0.127 0.000 1.302 154 H CB -0.935 28.982 29.762 0.259 0.000 1.373 154 H HN 0.289 nan 8.280 nan 0.000 0.497 155 T N 0.957 115.778 114.554 0.446 0.000 2.635 155 T HA -0.189 4.151 4.350 -0.016 0.000 0.267 155 T C 2.213 177.119 174.700 0.345 0.000 1.040 155 T CA 1.558 63.894 62.100 0.394 0.000 1.156 155 T CB -0.510 68.496 68.868 0.231 0.000 0.863 155 T HN 0.172 nan 8.240 nan 0.000 0.430 156 L N 0.767 122.144 121.223 0.255 0.000 2.043 156 L HA -0.140 4.191 4.340 -0.016 0.000 0.212 156 L C 2.945 180.024 176.870 0.350 0.000 1.075 156 L CA 1.292 56.288 54.840 0.261 0.000 0.752 156 L CB -0.544 41.666 42.059 0.251 0.000 0.891 156 L HN 0.213 nan 8.230 nan 0.000 0.432 157 E N -0.706 119.658 120.200 0.274 0.000 2.110 157 E HA -0.233 4.108 4.350 -0.016 0.000 0.193 157 E C 2.018 178.703 176.600 0.143 0.000 0.988 157 E CA 1.350 57.854 56.400 0.173 0.000 0.804 157 E CB -0.273 29.389 29.700 -0.063 0.000 0.745 157 E HN 0.559 nan 8.360 nan 0.000 0.458 158 W N 1.281 122.681 121.300 0.166 0.000 2.342 158 W HA -0.150 4.500 4.660 -0.017 0.000 0.297 158 W C 2.520 179.155 176.519 0.194 0.000 1.213 158 W CA 1.378 58.855 57.345 0.219 0.000 1.251 158 W CB -0.348 29.277 29.460 0.275 0.000 1.136 158 W HN 0.068 nan 8.180 nan 0.000 0.526 159 A N -0.817 122.212 122.820 0.350 0.000 2.084 159 A HA -0.209 4.101 4.320 -0.016 0.000 0.221 159 A C 1.498 179.050 177.584 -0.053 0.000 1.161 159 A CA 1.200 53.305 52.037 0.114 0.000 0.653 159 A CB -1.173 17.797 19.000 -0.050 0.000 0.802 159 A HN 0.346 nan 8.150 nan 0.000 0.457 160 F N -1.859 118.106 119.950 0.024 0.000 2.802 160 F HA 0.135 4.652 4.527 -0.017 0.000 0.300 160 F C 1.313 177.082 175.800 -0.052 0.000 1.168 160 F CA 0.287 58.251 58.000 -0.060 0.000 1.433 160 F CB -0.302 38.607 39.000 -0.151 0.000 1.115 160 F HN 0.260 nan 8.300 nan 0.000 0.582 161 F N 0.348 120.467 119.950 0.281 0.000 2.748 161 F HA 0.219 4.737 4.527 -0.016 0.000 0.299 161 F C 1.510 177.439 175.800 0.216 0.000 1.154 161 F CA 0.404 58.560 58.000 0.261 0.000 1.446 161 F CB -0.475 38.781 39.000 0.427 0.000 1.112 161 F HN 0.001 nan 8.300 nan 0.000 0.584 162 G N 0.693 109.674 108.800 0.301 0.000 2.699 162 G HA2 -0.168 3.783 3.960 -0.016 0.000 0.686 162 G HA3 -0.168 3.783 3.960 -0.016 0.000 0.686 162 G C -2.261 172.754 174.900 0.191 0.000 1.301 162 G CA -0.632 44.580 45.100 0.187 0.000 0.816 162 G HN -0.056 nan 8.290 nan 0.000 0.595 163 P HA 0.035 nan 4.420 nan 0.000 0.233 163 P C 1.130 178.494 177.300 0.107 0.000 1.167 163 P CA 1.140 64.297 63.100 0.094 0.000 0.770 163 P CB 0.384 32.118 31.700 0.058 0.000 0.837 164 E N -0.734 119.550 120.200 0.140 0.000 2.112 164 E HA -0.155 4.186 4.350 -0.016 0.000 0.190 164 E C 1.726 178.446 176.600 0.201 0.000 0.979 164 E CA 1.030 57.515 56.400 0.142 0.000 0.814 164 E CB -0.764 29.018 29.700 0.136 0.000 0.762 164 E HN 0.203 nan 8.360 nan 0.000 0.460 165 Y N -0.815 119.546 120.300 0.102 0.000 2.441 165 Y HA 0.302 4.843 4.550 -0.016 0.000 0.288 165 Y C -0.089 175.884 175.900 0.120 0.000 1.118 165 Y CA 0.228 58.387 58.100 0.098 0.000 1.215 165 Y CB 0.797 39.315 38.460 0.097 0.000 1.118 165 Y HN -0.230 nan 8.280 nan 0.000 0.547 166 V N 3.314 123.298 119.914 0.117 0.000 2.326 166 V HA 0.298 4.409 4.120 -0.016 0.000 0.281 166 V C 0.594 176.714 176.094 0.042 0.000 1.015 166 V CA -0.527 61.787 62.300 0.023 0.000 0.823 166 V CB 1.395 33.337 31.823 0.200 0.000 1.009 166 V HN 0.239 nan 8.190 nan 0.000 0.436 167 R N 2.510 123.003 120.500 -0.011 0.000 2.119 167 R HA 0.163 4.494 4.340 -0.016 0.000 0.222 167 R C 0.152 176.464 176.300 0.020 0.000 1.088 167 R CA 0.789 56.891 56.100 0.003 0.000 0.984 167 R CB 0.305 30.590 30.300 -0.024 0.000 0.884 167 R HN 0.512 nan 8.270 nan 0.000 0.447 168 K N 0.355 120.775 120.400 0.033 0.000 2.532 168 K HA 0.412 4.722 4.320 -0.016 0.000 0.265 168 K C -1.079 175.614 176.600 0.156 0.000 0.948 168 K CA -0.597 55.763 56.287 0.123 0.000 0.842 168 K CB 2.764 35.319 32.500 0.092 0.000 1.392 168 K HN -0.040 nan 8.250 nan 0.000 0.436 169 I N -1.924 118.776 120.570 0.216 0.000 2.689 169 I HA 0.637 4.797 4.170 -0.016 0.000 0.299 169 I C -0.805 175.369 176.117 0.095 0.000 1.059 169 I CA -1.115 60.274 61.300 0.148 0.000 1.055 169 I CB 2.134 40.203 38.000 0.116 0.000 1.243 169 I HN 0.197 nan 8.210 nan 0.000 0.425 170 V N 4.948 124.901 119.914 0.065 0.000 2.383 170 V HA 0.357 4.467 4.120 -0.016 0.000 0.261 170 V C -2.403 173.718 176.094 0.045 0.000 0.987 170 V CA -1.184 61.105 62.300 -0.017 0.000 0.853 170 V CB 0.850 32.676 31.823 0.005 0.000 1.095 170 V HN 0.655 nan 8.190 nan 0.000 0.461 171 P HA 0.413 nan 4.420 nan 0.000 0.276 171 P C -0.607 176.753 177.300 0.099 0.000 1.243 171 P CA 0.105 63.254 63.100 0.083 0.000 0.768 171 P CB 1.373 33.126 31.700 0.088 0.000 0.856 172 I N 2.097 122.718 120.570 0.086 0.000 2.436 172 I HA 0.459 4.619 4.170 -0.016 0.000 0.289 172 I C 0.227 176.397 176.117 0.087 0.000 1.010 172 I CA -1.046 60.310 61.300 0.093 0.000 1.098 172 I CB 1.749 39.767 38.000 0.030 0.000 1.266 172 I HN 0.434 nan 8.210 nan 0.000 0.434 173 A N 3.518 126.522 122.820 0.307 0.000 2.251 173 A HA -0.130 4.180 4.320 -0.016 0.000 0.283 173 A C 0.160 177.920 177.584 0.293 0.000 1.415 173 A CA 1.434 53.749 52.037 0.463 0.000 0.742 173 A CB -1.532 17.692 19.000 0.374 0.000 1.151 173 A HN 0.876 nan 8.150 nan 0.000 0.354 174 T N -1.002 113.714 114.554 0.269 0.000 2.665 174 T HA 0.832 5.173 4.350 -0.016 0.000 0.303 174 T C -0.312 174.221 174.700 -0.278 0.000 1.334 174 T CA 0.675 62.562 62.100 -0.353 0.000 1.011 174 T CB 1.314 70.088 68.868 -0.155 0.000 1.573 174 T HN 2.130 nan 8.240 nan 0.000 0.492 175 S N -0.700 114.897 115.700 -0.172 0.000 2.618 175 S HA 0.452 4.913 4.470 -0.016 0.000 0.277 175 S C 0.804 175.516 174.600 0.186 0.000 1.138 175 S CA -0.585 57.634 58.200 0.031 0.000 0.844 175 S CB 0.920 64.242 63.200 0.202 0.000 1.127 175 S HN 0.839 nan 8.310 nan 0.000 0.474 176 C N 0.490 119.844 119.300 0.090 0.000 2.500 176 C HA 0.450 4.900 4.460 -0.016 0.000 0.273 176 C C 1.185 176.010 174.990 -0.275 0.000 1.428 176 C CA 0.129 59.152 59.018 0.009 0.000 1.766 176 C CB -1.539 26.186 27.740 -0.025 0.000 1.817 176 C HN 0.840 nan 8.230 nan 0.000 0.543 177 R N -0.106 120.316 120.500 -0.129 0.000 2.687 177 R HA 0.275 4.606 4.340 -0.016 0.000 0.265 177 R C -1.331 175.016 176.300 0.079 0.000 1.048 177 R CA -0.509 55.481 56.100 -0.183 0.000 0.884 177 R CB 0.542 30.765 30.300 -0.129 0.000 1.258 177 R HN 0.039 nan 8.270 nan 0.000 0.469 178 Q N 1.775 121.641 119.800 0.109 0.000 2.283 178 Q HA 0.098 4.428 4.340 -0.016 0.000 0.301 178 Q C -1.004 175.070 176.000 0.123 0.000 1.063 178 Q CA 0.744 56.641 55.803 0.157 0.000 0.952 178 Q CB 0.691 29.516 28.738 0.145 0.000 1.166 178 Q HN 0.546 nan 8.270 nan 0.000 0.381 179 S N 1.906 117.698 115.700 0.154 0.000 2.593 179 S HA 0.658 5.119 4.470 -0.016 0.000 0.297 179 S C 1.095 175.787 174.600 0.153 0.000 1.112 179 S CA -0.513 57.778 58.200 0.151 0.000 1.043 179 S CB 1.611 64.924 63.200 0.189 0.000 1.054 179 S HN 0.764 nan 8.310 nan 0.000 0.516 180 G N 1.035 109.919 108.800 0.140 0.000 2.469 180 G HA2 -0.224 3.726 3.960 -0.016 0.000 0.219 180 G HA3 -0.224 3.726 3.960 -0.016 0.000 0.219 180 G C 1.146 176.145 174.900 0.166 0.000 1.150 180 G CA 0.723 45.897 45.100 0.124 0.000 0.763 180 G HN 0.855 nan 8.290 nan 0.000 0.561 181 W N 0.559 121.867 121.300 0.012 0.000 2.332 181 W HA -0.224 4.434 4.660 -0.004 0.000 0.321 181 W C 2.444 179.018 176.519 0.091 0.000 1.219 181 W CA 1.653 59.017 57.345 0.033 0.000 1.277 181 W CB -0.586 28.913 29.460 0.066 0.000 1.161 181 W HN 0.285 nan 8.180 nan 0.000 0.476 182 C N 0.652 120.030 119.300 0.130 0.000 2.446 182 C HA -0.088 4.362 4.460 -0.016 0.000 0.277 182 C C 3.140 178.199 174.990 0.116 0.000 1.275 182 C CA 1.518 60.554 59.018 0.029 0.000 1.727 182 C CB -1.621 26.153 27.740 0.056 0.000 2.010 182 C HN 0.502 nan 8.230 nan 0.000 0.486 183 A N 0.760 123.649 122.820 0.115 0.000 1.917 183 A HA -0.046 4.265 4.320 -0.016 0.000 0.219 183 A C 2.355 179.958 177.584 0.033 0.000 1.182 183 A CA 2.316 54.425 52.037 0.121 0.000 0.633 183 A CB -0.873 18.183 19.000 0.093 0.000 0.819 183 A HN 0.595 nan 8.150 nan 0.000 0.448 184 A N -1.590 121.163 122.820 -0.111 0.000 1.898 184 A HA -0.102 4.208 4.320 -0.016 0.000 0.216 184 A C 1.999 179.337 177.584 -0.409 0.000 1.181 184 A CA 1.245 53.112 52.037 -0.284 0.000 0.620 184 A CB -0.890 17.860 19.000 -0.417 0.000 0.819 184 A HN 0.740 nan 8.150 nan 0.000 0.442 185 W N -1.114 119.909 121.300 -0.461 0.000 2.358 185 W HA -0.130 4.516 4.660 -0.023 0.000 0.303 185 W C 1.995 178.188 176.519 -0.543 0.000 1.208 185 W CA 0.994 57.958 57.345 -0.636 0.000 1.274 185 W CB -0.473 28.404 29.460 -0.972 0.000 1.138 185 W HN 0.369 nan 8.180 nan 0.000 0.515 186 F N -0.360 119.625 119.950 0.059 0.000 2.293 186 F HA -0.099 4.420 4.527 -0.014 0.000 0.297 186 F C 2.308 178.132 175.800 0.039 0.000 1.089 186 F CA 1.301 59.347 58.000 0.078 0.000 1.377 186 F CB -0.673 38.400 39.000 0.121 0.000 1.051 186 F HN -0.202 nan 8.300 nan 0.000 0.511 187 E N 0.572 120.858 120.200 0.144 0.000 2.051 187 E HA -0.160 4.181 4.350 -0.016 0.000 0.192 187 E C 2.042 178.618 176.600 -0.040 0.000 0.991 187 E CA 2.125 58.554 56.400 0.049 0.000 0.799 187 E CB -0.613 29.107 29.700 0.034 0.000 0.748 187 E HN 0.179 nan 8.360 nan 0.000 0.449 188 T N 0.828 115.328 114.554 -0.091 0.000 2.665 188 T HA -0.232 4.108 4.350 -0.016 0.000 0.268 188 T C 1.815 176.459 174.700 -0.093 0.000 1.035 188 T CA 1.848 63.874 62.100 -0.124 0.000 1.151 188 T CB -0.318 68.432 68.868 -0.196 0.000 0.862 188 T HN 0.320 nan 8.240 nan 0.000 0.438 189 Q N 0.330 120.110 119.800 -0.034 0.000 2.084 189 Q HA -0.058 4.273 4.340 -0.016 0.000 0.202 189 Q C 2.668 178.623 176.000 -0.076 0.000 0.978 189 Q CA 1.240 57.039 55.803 -0.008 0.000 0.844 189 Q CB -0.173 28.661 28.738 0.161 0.000 0.898 189 Q HN 0.445 nan 8.270 nan 0.000 0.426 190 R N 0.549 120.991 120.500 -0.097 0.000 2.081 190 R HA -0.156 4.174 4.340 -0.016 0.000 0.235 190 R C 2.273 178.077 176.300 -0.826 0.000 1.131 190 R CA 1.393 57.238 56.100 -0.424 0.000 0.960 190 R CB -0.151 29.869 30.300 -0.467 0.000 0.856 190 R HN 0.378 nan 8.270 nan 0.000 0.436 191 Q N -0.193 119.304 119.800 -0.506 0.000 2.181 191 Q HA -0.184 4.146 4.340 -0.016 0.000 0.205 191 Q C 2.313 178.191 176.000 -0.203 0.000 0.980 191 Q CA 1.389 57.015 55.803 -0.296 0.000 0.862 191 Q CB -0.202 28.493 28.738 -0.072 0.000 0.905 191 Q HN 0.421 nan 8.270 nan 0.000 0.429 192 C N 0.186 119.367 119.300 -0.198 0.000 2.403 192 C HA -0.170 4.280 4.460 -0.016 0.000 0.277 192 C C 2.441 177.327 174.990 -0.173 0.000 1.248 192 C CA 0.636 59.564 59.018 -0.151 0.000 1.762 192 C CB -0.862 26.791 27.740 -0.146 0.000 2.014 192 C HN 0.471 nan 8.230 nan 0.000 0.486 193 I N -0.950 119.450 120.570 -0.283 0.000 2.277 193 I HA -0.130 4.030 4.170 -0.016 0.000 0.243 193 I C 2.385 178.282 176.117 -0.366 0.000 1.094 193 I CA 1.269 62.376 61.300 -0.321 0.000 1.393 193 I CB -0.553 37.225 38.000 -0.370 0.000 1.078 193 I HN 0.212 nan 8.210 nan 0.000 0.417 194 Y N 1.125 121.165 120.300 -0.434 0.000 2.193 194 Y HA -0.279 4.262 4.550 -0.015 0.000 0.285 194 Y C 2.159 178.009 175.900 -0.083 0.000 1.166 194 Y CA 0.874 58.761 58.100 -0.355 0.000 1.181 194 Y CB -1.184 37.195 38.460 -0.134 0.000 0.976 194 Y HN 0.259 nan 8.280 nan 0.000 0.520 195 D N -0.522 119.932 120.400 0.091 0.000 2.355 195 D HA -0.060 4.570 4.640 -0.016 0.000 0.218 195 D C 0.228 176.567 176.300 0.065 0.000 1.004 195 D CA 0.457 54.504 54.000 0.079 0.000 0.880 195 D CB -0.238 40.586 40.800 0.040 0.000 0.911 195 D HN 0.260 nan 8.370 nan 0.000 0.528 196 D N 1.296 121.725 120.400 0.050 0.000 2.343 196 D HA 0.012 4.642 4.640 -0.016 0.000 0.255 196 D C -1.444 174.929 176.300 0.122 0.000 1.187 196 D CA -1.673 52.359 54.000 0.054 0.000 0.875 196 D CB 1.905 42.713 40.800 0.014 0.000 1.136 196 D HN -0.015 nan 8.370 nan 0.000 0.469 197 P HA -0.095 nan 4.420 nan 0.000 0.228 197 P C 0.710 178.079 177.300 0.114 0.000 1.151 197 P CA 0.721 63.883 63.100 0.103 0.000 0.770 197 P CB 0.394 32.133 31.700 0.066 0.000 0.786 198 K N -1.388 119.077 120.400 0.109 0.000 2.418 198 K HA -0.081 4.229 4.320 -0.016 0.000 0.195 198 K C 2.038 178.740 176.600 0.169 0.000 1.035 198 K CA 0.327 56.679 56.287 0.107 0.000 1.003 198 K CB -0.393 32.144 32.500 0.062 0.000 0.793 198 K HN 0.173 nan 8.250 nan 0.000 0.494 199 Y N 1.429 121.765 120.300 0.059 0.000 2.224 199 Y HA -0.161 4.380 4.550 -0.015 0.000 0.289 199 Y C 0.594 176.634 175.900 0.233 0.000 1.146 199 Y CA 1.046 59.218 58.100 0.121 0.000 1.182 199 Y CB 0.092 38.625 38.460 0.123 0.000 0.983 199 Y HN -0.058 nan 8.280 nan 0.000 0.524 200 L N 1.817 123.084 121.223 0.075 0.000 3.737 200 L HA -0.367 3.964 4.340 -0.016 0.000 0.418 200 L C -0.058 176.678 176.870 -0.223 0.000 1.216 200 L CA 0.906 55.729 54.840 -0.029 0.000 0.915 200 L CB -1.881 40.190 42.059 0.018 0.000 1.834 200 L HN 0.484 nan 8.230 nan 0.000 0.943 201 D N -0.681 119.454 120.400 -0.442 0.000 3.090 201 D HA -0.173 4.457 4.640 -0.016 0.000 0.215 201 D C 1.195 177.108 176.300 -0.645 0.000 1.140 201 D CA 2.181 55.913 54.000 -0.447 0.000 0.937 201 D CB -1.031 39.683 40.800 -0.143 0.000 1.108 201 D HN 0.942 nan 8.370 nan 0.000 0.420 202 G N -0.812 107.324 108.800 -1.107 0.000 2.176 202 G HA2 -0.285 3.666 3.960 -0.016 0.000 0.232 202 G HA3 -0.285 3.666 3.960 -0.016 0.000 0.232 202 G C 0.574 175.290 174.900 -0.307 0.000 0.986 202 G CA 0.346 45.181 45.100 -0.442 0.000 0.643 202 G HN 0.385 nan 8.290 nan 0.000 0.522 203 E N 0.179 120.225 120.200 -0.258 0.000 2.463 203 E HA 0.179 4.520 4.350 -0.016 0.000 0.193 203 E C 0.922 177.414 176.600 -0.180 0.000 1.041 203 E CA -0.270 56.002 56.400 -0.213 0.000 0.879 203 E CB -0.260 29.366 29.700 -0.122 0.000 0.997 203 E HN 0.818 nan 8.360 nan 0.000 0.478 204 Y N 1.051 121.307 120.300 -0.075 0.000 2.788 204 Y HA 0.081 4.622 4.550 -0.016 0.000 0.341 204 Y C 0.483 176.388 175.900 0.009 0.000 1.258 204 Y CA -1.293 56.800 58.100 -0.011 0.000 1.503 204 Y CB 0.139 38.620 38.460 0.036 0.000 1.325 204 Y HN -0.246 nan 8.280 nan 0.000 0.614 205 D N 2.276 122.755 120.400 0.132 0.000 2.350 205 D HA -0.007 4.624 4.640 -0.016 0.000 0.249 205 D C 0.750 177.156 176.300 0.177 0.000 1.119 205 D CA -0.318 53.722 54.000 0.066 0.000 0.886 205 D CB 1.694 42.526 40.800 0.054 0.000 1.195 205 D HN 0.607 nan 8.370 nan 0.000 0.437 206 V N 2.989 122.962 119.914 0.099 0.000 2.660 206 V HA -0.163 3.947 4.120 -0.016 0.000 0.257 206 V C 0.581 176.773 176.094 0.164 0.000 1.088 206 V CA 1.935 64.338 62.300 0.171 0.000 1.106 206 V CB -0.261 31.608 31.823 0.076 0.000 0.686 206 V HN 0.601 nan 8.190 nan 0.000 0.481 207 D N -0.379 120.081 120.400 0.100 0.000 2.463 207 D HA 0.176 4.807 4.640 -0.016 0.000 0.224 207 D C -0.109 176.236 176.300 0.075 0.000 1.174 207 D CA 0.179 54.217 54.000 0.062 0.000 0.829 207 D CB 0.577 41.386 40.800 0.016 0.000 0.993 207 D HN 0.460 nan 8.370 nan 0.000 0.497 208 D N 0.962 121.435 120.400 0.123 0.000 2.945 208 D HA 0.023 4.654 4.640 -0.016 0.000 0.340 208 D C 0.029 176.398 176.300 0.116 0.000 1.240 208 D CA -0.289 53.772 54.000 0.102 0.000 0.749 208 D CB 0.371 41.227 40.800 0.093 0.000 1.217 208 D HN -0.214 nan 8.370 nan 0.000 0.514 209 Q N 0.870 120.711 119.800 0.069 0.000 2.474 209 Q HA 0.161 4.492 4.340 -0.016 0.000 0.256 209 Q C -1.936 173.975 176.000 -0.148 0.000 1.048 209 Q CA -1.022 54.712 55.803 -0.115 0.000 0.922 209 Q CB 0.299 28.998 28.738 -0.065 0.000 1.288 209 Q HN 0.310 nan 8.270 nan 0.000 0.484 210 P HA 0.012 nan 4.420 nan 0.000 0.249 210 P C 0.566 177.808 177.300 -0.097 0.000 1.737 210 P CA 0.237 63.264 63.100 -0.120 0.000 1.128 210 P CB -0.079 31.569 31.700 -0.086 0.000 1.942 211 V N 3.246 123.125 119.914 -0.059 0.000 2.427 211 V HA -0.218 3.892 4.120 -0.016 0.000 0.248 211 V C 2.649 178.720 176.094 -0.037 0.000 1.051 211 V CA 1.614 63.890 62.300 -0.040 0.000 1.048 211 V CB -0.589 31.225 31.823 -0.016 0.000 0.666 211 V HN 0.366 nan 8.190 nan 0.000 0.456 212 R N 0.528 121.008 120.500 -0.033 0.000 2.073 212 R HA -0.091 4.239 4.340 -0.016 0.000 0.234 212 R C 2.467 178.732 176.300 -0.058 0.000 1.134 212 R CA 1.591 57.670 56.100 -0.036 0.000 0.952 212 R CB -1.461 28.825 30.300 -0.024 0.000 0.850 212 R HN 0.539 nan 8.270 nan 0.000 0.433 213 G N 1.680 110.438 108.800 -0.070 0.000 2.446 213 G HA2 -0.236 3.714 3.960 -0.016 0.000 0.217 213 G HA3 -0.236 3.714 3.960 -0.016 0.000 0.217 213 G C 1.647 176.462 174.900 -0.141 0.000 1.168 213 G CA 0.419 45.455 45.100 -0.106 0.000 0.771 213 G HN 0.168 nan 8.290 nan 0.000 0.551 214 L N -0.207 120.939 121.223 -0.128 0.000 1.994 214 L HA -0.076 4.254 4.340 -0.016 0.000 0.208 214 L C 2.919 179.732 176.870 -0.096 0.000 1.071 214 L CA 1.520 56.277 54.840 -0.139 0.000 0.745 214 L CB -0.388 41.629 42.059 -0.069 0.000 0.892 214 L HN 0.341 nan 8.230 nan 0.000 0.431 215 E N -0.769 119.405 120.200 -0.042 0.000 2.068 215 E HA -0.289 4.052 4.350 -0.016 0.000 0.207 215 E C 1.917 178.456 176.600 -0.103 0.000 1.032 215 E CA 2.407 58.783 56.400 -0.040 0.000 0.839 215 E CB -0.060 29.618 29.700 -0.036 0.000 0.758 215 E HN 0.512 nan 8.360 nan 0.000 0.457 216 T N 0.585 115.074 114.554 -0.108 0.000 2.708 216 T HA -0.163 4.177 4.350 -0.016 0.000 0.266 216 T C 1.920 176.526 174.700 -0.157 0.000 1.037 216 T CA 1.296 63.327 62.100 -0.116 0.000 1.146 216 T CB -0.354 68.457 68.868 -0.094 0.000 0.865 216 T HN 0.308 nan 8.240 nan 0.000 0.435 217 A N 1.829 124.529 122.820 -0.200 0.000 1.917 217 A HA -0.213 4.098 4.320 -0.016 0.000 0.219 217 A C 2.284 179.698 177.584 -0.284 0.000 1.182 217 A CA 2.284 54.173 52.037 -0.247 0.000 0.633 217 A CB -0.606 18.153 19.000 -0.402 0.000 0.819 217 A HN 0.495 nan 8.150 nan 0.000 0.448 218 R N -0.312 119.981 120.500 -0.345 0.000 2.119 218 R HA -0.015 4.315 4.340 -0.016 0.000 0.222 218 R C 1.990 178.086 176.300 -0.339 0.000 1.088 218 R CA 1.438 57.279 56.100 -0.433 0.000 0.984 218 R CB -0.260 29.600 30.300 -0.732 0.000 0.884 218 R HN 0.492 nan 8.270 nan 0.000 0.447 219 K N 0.470 120.723 120.400 -0.245 0.000 2.044 219 K HA -0.168 4.142 4.320 -0.016 0.000 0.210 219 K C 2.008 178.465 176.600 -0.239 0.000 1.049 219 K CA 2.178 58.339 56.287 -0.211 0.000 0.927 219 K CB -0.281 32.131 32.500 -0.147 0.000 0.713 219 K HN 0.223 nan 8.250 nan 0.000 0.443 220 I N 0.868 121.301 120.570 -0.228 0.000 2.142 220 I HA -0.300 3.860 4.170 -0.016 0.000 0.240 220 I C 2.582 178.437 176.117 -0.438 0.000 1.078 220 I CA 1.293 62.445 61.300 -0.246 0.000 1.343 220 I CB -0.503 37.418 38.000 -0.130 0.000 1.046 220 I HN 0.179 nan 8.210 nan 0.000 0.405 221 A N 1.046 123.587 122.820 -0.464 0.000 1.883 221 A HA -0.240 4.071 4.320 -0.016 0.000 0.217 221 A C 2.079 178.947 177.584 -1.194 0.000 1.186 221 A CA 2.093 53.677 52.037 -0.754 0.000 0.624 221 A CB -0.799 17.938 19.000 -0.438 0.000 0.822 221 A HN 0.433 nan 8.150 nan 0.000 0.444 222 N N 0.039 118.306 118.700 -0.722 0.000 2.137 222 N HA -0.127 4.603 4.740 -0.016 0.000 0.190 222 N C 1.625 176.944 175.510 -0.318 0.000 1.017 222 N CA 1.328 54.100 53.050 -0.463 0.000 0.859 222 N CB -0.471 37.878 38.487 -0.229 0.000 1.002 222 N HN 0.526 nan 8.380 nan 0.000 0.428 223 L N 0.713 121.744 121.223 -0.320 0.000 2.109 223 L HA -0.105 4.226 4.340 -0.016 0.000 0.207 223 L C 2.309 178.998 176.870 -0.302 0.000 1.086 223 L CA 1.383 56.096 54.840 -0.212 0.000 0.760 223 L CB -0.733 41.217 42.059 -0.181 0.000 0.910 223 L HN 0.329 nan 8.230 nan 0.000 0.437 224 T N -3.546 110.666 114.554 -0.570 0.000 2.977 224 T HA -0.215 4.125 4.350 -0.016 0.000 0.271 224 T C 1.491 176.081 174.700 -0.184 0.000 1.105 224 T CA 0.930 62.661 62.100 -0.614 0.000 1.116 224 T CB -0.428 67.796 68.868 -1.072 0.000 0.878 224 T HN 0.206 nan 8.240 nan 0.000 0.509 225 Y N 1.144 121.380 120.300 -0.106 0.000 2.546 225 Y HA 0.427 4.966 4.550 -0.018 0.000 0.287 225 Y C 1.299 177.252 175.900 0.089 0.000 1.158 225 Y CA -0.791 57.352 58.100 0.073 0.000 1.307 225 Y CB -0.196 38.314 38.460 0.083 0.000 1.036 225 Y HN 0.138 nan 8.280 nan 0.000 0.532 226 K N 0.422 120.922 120.400 0.166 0.000 2.210 226 K HA 0.517 4.828 4.320 -0.016 0.000 0.236 226 K C 0.405 177.069 176.600 0.106 0.000 1.016 226 K CA -0.377 55.992 56.287 0.137 0.000 0.913 226 K CB 1.444 34.015 32.500 0.117 0.000 1.141 226 K HN 0.077 nan 8.250 nan 0.000 0.462 227 S N -1.268 114.488 115.700 0.093 0.000 2.677 227 S HA 0.352 4.813 4.470 -0.016 0.000 0.304 227 S C 0.925 175.559 174.600 0.055 0.000 1.108 227 S CA -0.745 57.498 58.200 0.072 0.000 0.944 227 S CB 2.343 65.583 63.200 0.065 0.000 1.127 227 S HN 0.600 nan 8.310 nan 0.000 0.511 228 K N 0.771 121.197 120.400 0.044 0.000 2.002 228 K HA 0.028 4.338 4.320 -0.016 0.000 0.209 228 K C -1.060 175.559 176.600 0.032 0.000 1.048 228 K CA 1.511 57.821 56.287 0.038 0.000 0.930 228 K CB -1.336 31.182 32.500 0.030 0.000 0.714 228 K HN 0.454 nan 8.250 nan 0.000 0.438 229 P HA -0.135 nan 4.420 nan 0.000 0.216 229 P C 0.884 178.192 177.300 0.013 0.000 1.150 229 P CA 1.836 64.941 63.100 0.008 0.000 0.837 229 P CB -0.063 31.634 31.700 -0.004 0.000 0.786 230 A N -0.689 122.147 122.820 0.026 0.000 1.877 230 A HA -0.194 4.116 4.320 -0.016 0.000 0.216 230 A C 2.137 179.735 177.584 0.023 0.000 1.186 230 A CA 1.948 53.999 52.037 0.024 0.000 0.620 230 A CB -1.440 17.588 19.000 0.047 0.000 0.822 230 A HN 0.038 nan 8.150 nan 0.000 0.443 231 M N -0.130 119.505 119.600 0.058 0.000 2.229 231 M HA -0.093 4.377 4.480 -0.016 0.000 0.264 231 M C 1.194 177.569 176.300 0.126 0.000 1.063 231 M CA 1.205 56.569 55.300 0.107 0.000 1.114 231 M CB -1.386 31.292 32.600 0.130 0.000 1.387 231 M HN 0.334 nan 8.290 nan 0.000 0.420 232 D N 0.333 120.781 120.400 0.081 0.000 2.144 232 D HA -0.110 4.520 4.640 -0.016 0.000 0.200 232 D C 1.919 178.262 176.300 0.072 0.000 0.978 232 D CA 0.985 55.034 54.000 0.082 0.000 0.833 232 D CB -0.106 40.715 40.800 0.035 0.000 0.961 232 D HN 0.465 nan 8.370 nan 0.000 0.470 233 E N 0.117 120.325 120.200 0.015 0.000 2.152 233 E HA -0.087 4.254 4.350 -0.016 0.000 0.192 233 E C 2.072 178.675 176.600 0.006 0.000 0.983 233 E CA 0.334 56.730 56.400 -0.007 0.000 0.818 233 E CB 0.168 29.845 29.700 -0.039 0.000 0.758 233 E HN 0.108 nan 8.360 nan 0.000 0.467 234 R N -0.305 120.121 120.500 -0.124 0.000 2.119 234 R HA 0.021 4.351 4.340 -0.016 0.000 0.222 234 R C -0.259 175.592 176.300 -0.747 0.000 1.088 234 R CA 0.628 56.445 56.100 -0.473 0.000 0.984 234 R CB 0.351 30.250 30.300 -0.669 0.000 0.884 234 R HN -0.056 nan 8.270 nan 0.000 0.447 235 F N 0.459 120.401 119.950 -0.014 0.000 2.579 235 F HA 0.316 4.831 4.527 -0.019 0.000 0.325 235 F C -0.443 175.385 175.800 0.047 0.000 1.162 235 F CA -1.072 56.887 58.000 -0.068 0.000 0.946 235 F CB 1.685 40.627 39.000 -0.097 0.000 1.211 235 F HN 0.134 nan 8.300 nan 0.000 0.447 236 H N 0.057 119.195 119.070 0.114 0.000 2.966 236 H HA 0.756 5.303 4.556 -0.015 0.000 0.330 236 H C -0.934 174.425 175.328 0.052 0.000 1.292 236 H CA -1.422 54.665 56.048 0.066 0.000 1.127 236 H CB 1.295 31.073 29.762 0.026 0.000 1.863 236 H HN 0.431 nan 8.280 nan 0.000 0.543 270 P HA 0.164 nan 4.420 nan 0.000 0.276 270 P C 0.528 177.888 177.300 0.101 0.000 1.244 270 P CA -0.000 63.090 63.100 -0.016 0.000 0.801 270 P CB 0.819 32.509 31.700 -0.017 0.000 1.006 271 I N 0.352 120.951 120.570 0.048 0.000 2.454 271 I HA -0.253 3.907 4.170 -0.016 0.000 0.254 271 I C 1.890 177.985 176.117 -0.037 0.000 1.156 271 I CA 1.442 62.749 61.300 0.012 0.000 1.433 271 I CB -0.413 37.591 38.000 0.006 0.000 1.082 271 I HN 0.315 nan 8.210 nan 0.000 0.432 272 E N 0.781 120.976 120.200 -0.007 0.000 2.171 272 E HA -0.231 4.109 4.350 -0.016 0.000 0.197 272 E C 2.170 178.763 176.600 -0.010 0.000 0.997 272 E CA 1.446 57.840 56.400 -0.010 0.000 0.810 272 E CB -0.416 29.287 29.700 0.004 0.000 0.738 272 E HN 0.530 nan 8.360 nan 0.000 0.467 273 A N 0.144 122.982 122.820 0.029 0.000 2.169 273 A HA -0.001 4.309 4.320 -0.016 0.000 0.212 273 A C 2.285 179.863 177.584 -0.009 0.000 1.153 273 A CA 0.426 52.521 52.037 0.097 0.000 0.756 273 A CB -0.191 18.970 19.000 0.267 0.000 0.813 273 A HN 0.137 nan 8.150 nan 0.000 0.471 274 V N -0.258 119.443 119.914 -0.354 0.000 2.332 274 V HA -0.255 3.856 4.120 -0.016 0.000 0.248 274 V C 2.830 178.823 176.094 -0.168 0.000 1.055 274 V CA 2.346 64.267 62.300 -0.632 0.000 1.038 274 V CB -0.783 30.660 31.823 -0.634 0.000 0.651 274 V HN 0.694 nan 8.190 nan 0.000 0.450 275 S N 0.687 116.328 115.700 -0.099 0.000 2.359 275 S HA -0.256 4.204 4.470 -0.016 0.000 0.222 275 S C 2.281 176.891 174.600 0.016 0.000 1.038 275 S CA 2.609 60.788 58.200 -0.036 0.000 1.051 275 S CB -0.473 62.711 63.200 -0.025 0.000 0.944 275 S HN 0.818 nan 8.310 nan 0.000 0.433 276 S N -0.452 115.278 115.700 0.049 0.000 2.461 276 S HA -0.081 4.380 4.470 -0.016 0.000 0.228 276 S C 1.778 176.465 174.600 0.145 0.000 1.005 276 S CA 0.891 59.142 58.200 0.084 0.000 0.942 276 S CB -0.922 62.321 63.200 0.071 0.000 0.776 276 S HN 0.752 nan 8.310 nan 0.000 0.514 277 Y N 2.301 122.637 120.300 0.060 0.000 2.207 277 Y HA -0.024 4.516 4.550 -0.016 0.000 0.287 277 Y C 1.828 177.788 175.900 0.101 0.000 1.156 277 Y CA 1.594 59.773 58.100 0.131 0.000 1.182 277 Y CB -0.352 38.257 38.460 0.249 0.000 0.979 277 Y HN 0.237 nan 8.280 nan 0.000 0.521 278 L N -0.284 120.901 121.223 -0.062 0.000 2.109 278 L HA -0.139 4.191 4.340 -0.016 0.000 0.207 278 L C 2.706 179.499 176.870 -0.128 0.000 1.086 278 L CA 0.893 55.629 54.840 -0.174 0.000 0.760 278 L CB -0.489 41.536 42.059 -0.058 0.000 0.910 278 L HN 0.114 nan 8.230 nan 0.000 0.437 279 R N -0.597 119.883 120.500 -0.034 0.000 2.055 279 R HA -0.175 4.156 4.340 -0.016 0.000 0.228 279 R C 2.230 178.547 176.300 0.028 0.000 1.143 279 R CA 1.658 57.758 56.100 -0.000 0.000 0.945 279 R CB -0.996 29.326 30.300 0.037 0.000 0.841 279 R HN 0.266 nan 8.270 nan 0.000 0.429 280 Y N 2.124 122.395 120.300 -0.048 0.000 2.002 280 Y HA -0.412 4.128 4.550 -0.017 0.000 0.268 280 Y C 2.803 178.689 175.900 -0.024 0.000 1.177 280 Y CA 2.432 60.520 58.100 -0.021 0.000 1.111 280 Y CB -0.363 38.096 38.460 -0.002 0.000 0.952 280 Y HN 0.142 nan 8.280 nan 0.000 0.491 281 Q N -0.244 119.511 119.800 -0.075 0.000 2.045 281 Q HA -0.291 4.039 4.340 -0.016 0.000 0.206 281 Q C 2.425 178.361 176.000 -0.107 0.000 0.991 281 Q CA 2.325 58.044 55.803 -0.141 0.000 0.851 281 Q CB -0.562 28.084 28.738 -0.153 0.000 0.911 281 Q HN 0.659 nan 8.270 nan 0.000 0.418 282 A N -0.015 122.743 122.820 -0.102 0.000 1.902 282 A HA -0.271 4.039 4.320 -0.016 0.000 0.217 282 A C 1.940 179.538 177.584 0.024 0.000 1.181 282 A CA 1.750 53.756 52.037 -0.051 0.000 0.623 282 A CB -0.590 18.354 19.000 -0.094 0.000 0.818 282 A HN 0.474 nan 8.150 nan 0.000 0.443 283 Q N -0.236 119.546 119.800 -0.031 0.000 2.050 283 Q HA -0.212 4.119 4.340 -0.016 0.000 0.202 283 Q C 2.188 178.168 176.000 -0.033 0.000 0.980 283 Q CA 2.008 57.795 55.803 -0.026 0.000 0.840 283 Q CB -0.213 28.501 28.738 -0.039 0.000 0.898 283 Q HN 0.853 nan 8.270 nan 0.000 0.424 284 K N -0.172 120.161 120.400 -0.113 0.000 2.097 284 K HA -0.189 4.121 4.320 -0.016 0.000 0.206 284 K C 1.877 178.500 176.600 0.038 0.000 1.049 284 K CA 1.444 57.674 56.287 -0.096 0.000 0.933 284 K CB -0.445 31.907 32.500 -0.248 0.000 0.717 284 K HN 0.186 nan 8.250 nan 0.000 0.442 285 F N 2.075 121.996 119.950 -0.049 0.000 2.146 285 F HA -0.023 4.495 4.527 -0.014 0.000 0.298 285 F C 2.245 178.086 175.800 0.069 0.000 1.096 285 F CA 1.548 59.561 58.000 0.022 0.000 1.275 285 F CB -0.294 38.685 39.000 -0.034 0.000 1.008 285 F HN 0.117 nan 8.300 nan 0.000 0.480 286 A N 0.164 123.014 122.820 0.050 0.000 2.066 286 A HA 0.112 4.422 4.320 -0.016 0.000 0.218 286 A C 2.220 179.785 177.584 -0.032 0.000 1.157 286 A CA 1.165 53.182 52.037 -0.033 0.000 0.670 286 A CB -1.314 17.714 19.000 0.046 0.000 0.804 286 A HN 0.488 nan 8.150 nan 0.000 0.453 287 A N -0.159 122.660 122.820 -0.001 0.000 2.119 287 A HA 0.167 4.478 4.320 -0.016 0.000 0.216 287 A C 1.696 179.340 177.584 0.100 0.000 1.152 287 A CA 1.488 53.547 52.037 0.036 0.000 0.708 287 A CB -0.317 18.693 19.000 0.017 0.000 0.805 287 A HN 1.033 nan 8.150 nan 0.000 0.460 288 S N -2.362 113.394 115.700 0.094 0.000 2.902 288 S HA 0.617 5.077 4.470 -0.016 0.000 0.250 288 S C -0.554 174.201 174.600 0.258 0.000 1.046 288 S CA -0.599 57.757 58.200 0.260 0.000 1.069 288 S CB -0.509 62.808 63.200 0.195 0.000 0.967 288 S HN 0.260 nan 8.310 nan 0.000 0.530 289 F N 1.140 120.946 119.950 -0.240 0.000 2.662 289 F HA 0.628 5.146 4.527 -0.014 0.000 0.312 289 F C -1.572 173.739 175.800 -0.814 0.000 1.113 289 F CA -0.696 56.849 58.000 -0.758 0.000 0.951 289 F CB 1.712 40.115 39.000 -0.993 0.000 1.344 289 F HN 0.169 nan 8.300 nan 0.000 0.462 290 D N 1.690 121.430 120.400 -1.100 0.000 2.256 290 D HA 0.576 5.206 4.640 -0.016 0.000 0.246 290 D C 0.352 176.645 176.300 -0.011 0.000 1.042 290 D CA 0.070 53.740 54.000 -0.550 0.000 0.841 290 D CB 2.132 42.485 40.800 -0.745 0.000 1.223 290 D HN 0.677 nan 8.370 nan 0.000 0.470 291 A N 3.829 126.711 122.820 0.102 0.000 1.858 291 A HA -0.201 4.109 4.320 -0.016 0.000 0.216 291 A C 1.891 179.680 177.584 0.342 0.000 1.190 291 A CA 1.158 53.297 52.037 0.170 0.000 0.617 291 A CB -0.601 18.366 19.000 -0.056 0.000 0.827 291 A HN 0.718 nan 8.150 nan 0.000 0.443 292 N N -0.013 118.960 118.700 0.455 0.000 2.149 292 N HA -0.164 4.566 4.740 -0.016 0.000 0.188 292 N C 1.726 177.372 175.510 0.226 0.000 1.019 292 N CA 1.727 55.008 53.050 0.384 0.000 0.857 292 N CB -0.787 37.891 38.487 0.317 0.000 0.997 292 N HN 0.558 nan 8.380 nan 0.000 0.426 293 C N -0.234 119.126 119.300 0.101 0.000 2.435 293 C HA -0.061 4.390 4.460 -0.016 0.000 0.279 293 C C 2.475 177.615 174.990 0.250 0.000 1.321 293 C CA -0.266 58.762 59.018 0.017 0.000 1.752 293 C CB -1.388 26.154 27.740 -0.329 0.000 1.959 293 C HN 0.425 nan 8.230 nan 0.000 0.500 294 Y N 1.408 121.902 120.300 0.323 0.000 2.181 294 Y HA -0.129 4.411 4.550 -0.017 0.000 0.288 294 Y C 2.192 178.204 175.900 0.187 0.000 1.146 294 Y CA 1.568 59.870 58.100 0.337 0.000 1.164 294 Y CB -0.250 38.386 38.460 0.294 0.000 0.982 294 Y HN 0.258 nan 8.280 nan 0.000 0.515 295 I N -0.463 120.301 120.570 0.324 0.000 2.163 295 I HA -0.331 3.830 4.170 -0.016 0.000 0.240 295 I C 2.654 178.862 176.117 0.153 0.000 1.081 295 I CA 1.297 62.743 61.300 0.243 0.000 1.353 295 I CB -0.758 37.443 38.000 0.335 0.000 1.054 295 I HN 0.255 nan 8.210 nan 0.000 0.407 296 A N 0.475 123.388 122.820 0.156 0.000 1.908 296 A HA -0.229 4.081 4.320 -0.016 0.000 0.218 296 A C 2.343 179.937 177.584 0.016 0.000 1.181 296 A CA 1.655 53.765 52.037 0.121 0.000 0.627 296 A CB -0.470 18.619 19.000 0.149 0.000 0.818 296 A HN 0.292 nan 8.150 nan 0.000 0.445 297 M N 0.111 119.686 119.600 -0.043 0.000 2.077 297 M HA -0.110 4.360 4.480 -0.016 0.000 0.261 297 M C 2.488 178.551 176.300 -0.394 0.000 1.070 297 M CA 2.270 57.461 55.300 -0.182 0.000 1.125 297 M CB -1.970 30.553 32.600 -0.128 0.000 1.339 297 M HN 0.716 nan 8.290 nan 0.000 0.409 298 T N -1.039 113.301 114.554 -0.358 0.000 2.867 298 T HA -0.077 4.264 4.350 -0.016 0.000 0.268 298 T C 2.022 176.653 174.700 -0.116 0.000 1.057 298 T CA 0.998 62.902 62.100 -0.326 0.000 1.136 298 T CB -0.784 67.995 68.868 -0.150 0.000 0.874 298 T HN 0.324 nan 8.240 nan 0.000 0.466 299 L N 0.449 121.646 121.223 -0.042 0.000 2.131 299 L HA -0.047 4.283 4.340 -0.016 0.000 0.210 299 L C 3.037 179.891 176.870 -0.027 0.000 1.092 299 L CA 1.322 56.178 54.840 0.026 0.000 0.759 299 L CB -0.535 41.564 42.059 0.068 0.000 0.903 299 L HN 0.247 nan 8.230 nan 0.000 0.435 300 K N -0.380 119.934 120.400 -0.144 0.000 2.127 300 K HA -0.237 4.073 4.320 -0.016 0.000 0.208 300 K C 2.048 178.561 176.600 -0.146 0.000 1.047 300 K CA 1.681 57.850 56.287 -0.195 0.000 0.927 300 K CB -0.288 31.998 32.500 -0.357 0.000 0.716 300 K HN 0.117 nan 8.250 nan 0.000 0.450 301 F N 1.909 121.781 119.950 -0.130 0.000 2.154 301 F HA -0.229 4.290 4.527 -0.013 0.000 0.301 301 F C 1.988 177.794 175.800 0.009 0.000 1.087 301 F CA 1.372 59.318 58.000 -0.090 0.000 1.274 301 F CB -0.558 38.354 39.000 -0.146 0.000 1.009 301 F HN 0.078 nan 8.300 nan 0.000 0.485 302 D N -0.857 119.662 120.400 0.197 0.000 2.263 302 D HA -0.120 4.511 4.640 -0.016 0.000 0.208 302 D C 2.331 178.683 176.300 0.087 0.000 0.971 302 D CA 1.760 55.842 54.000 0.136 0.000 0.867 302 D CB -0.696 40.169 40.800 0.108 0.000 0.929 302 D HN 0.371 nan 8.370 nan 0.000 0.492 303 T N -2.320 112.272 114.554 0.063 0.000 3.081 303 T HA -0.093 4.248 4.350 -0.016 0.000 0.255 303 T C 0.797 175.519 174.700 0.037 0.000 1.113 303 T CA -0.163 61.950 62.100 0.022 0.000 1.082 303 T CB -0.258 68.601 68.868 -0.016 0.000 0.939 303 T HN 0.014 nan 8.240 nan 0.000 0.506 304 H N 1.989 121.042 119.070 -0.028 0.000 2.767 304 H HA 0.512 5.058 4.556 -0.017 0.000 0.316 304 H C -0.977 174.326 175.328 -0.042 0.000 1.059 304 H CA -0.318 55.698 56.048 -0.053 0.000 1.461 304 H CB 0.376 30.133 29.762 -0.008 0.000 1.475 304 H HN 0.276 nan 8.280 nan 0.000 0.531 305 D N 4.613 124.746 120.400 -0.444 0.000 2.484 305 D HA -0.022 4.608 4.640 -0.016 0.000 0.206 305 D C 0.779 176.841 176.300 -0.397 0.000 1.322 305 D CA -0.400 53.340 54.000 -0.434 0.000 0.913 305 D CB 0.092 40.764 40.800 -0.213 0.000 1.559 305 D HN 0.628 nan 8.370 nan 0.000 0.565 306 I N 1.173 121.494 120.570 -0.417 0.000 2.830 306 I HA -0.006 4.155 4.170 -0.016 0.000 0.263 306 I C 1.362 177.253 176.117 -0.376 0.000 1.230 306 I CA 1.083 62.181 61.300 -0.337 0.000 1.480 306 I CB -0.148 37.768 38.000 -0.139 0.000 1.095 306 I HN 0.215 nan 8.210 nan 0.000 0.455 307 S N 1.248 116.798 115.700 -0.251 0.000 2.503 307 S HA 0.020 4.481 4.470 -0.016 0.000 0.217 307 S C 1.344 175.836 174.600 -0.180 0.000 0.999 307 S CA -0.402 57.682 58.200 -0.192 0.000 0.914 307 S CB -0.409 62.724 63.200 -0.112 0.000 0.782 307 S HN 0.575 nan 8.310 nan 0.000 0.520 308 R N 1.610 122.001 120.500 -0.182 0.000 2.494 308 R HA 0.268 4.598 4.340 -0.016 0.000 0.291 308 R C 1.279 177.486 176.300 -0.155 0.000 0.953 308 R CA 1.220 57.232 56.100 -0.146 0.000 1.098 308 R CB -0.722 29.495 30.300 -0.138 0.000 0.911 308 R HN 0.549 nan 8.270 nan 0.000 0.407 309 G N 3.567 112.298 108.800 -0.115 0.000 2.189 309 G HA2 -0.326 3.624 3.960 -0.016 0.000 0.267 309 G HA3 -0.326 3.624 3.960 -0.016 0.000 0.267 309 G C 0.781 175.617 174.900 -0.106 0.000 0.975 309 G CA 0.635 45.673 45.100 -0.102 0.000 0.644 309 G HN 0.714 nan 8.290 nan 0.000 0.537 310 R N -0.751 119.675 120.500 -0.123 0.000 2.444 310 R HA 0.610 4.940 4.340 -0.016 0.000 0.201 310 R C 0.838 177.104 176.300 -0.056 0.000 0.861 310 R CA 0.936 56.969 56.100 -0.111 0.000 1.034 310 R CB 0.755 30.924 30.300 -0.218 0.000 1.347 310 R HN 0.865 nan 8.270 nan 0.000 0.659 311 A N -0.880 121.904 122.820 -0.060 0.000 2.602 311 A HA 0.562 4.873 4.320 -0.016 0.000 0.290 311 A C 0.364 177.928 177.584 -0.033 0.000 1.114 311 A CA -0.163 51.858 52.037 -0.026 0.000 0.683 311 A CB 1.041 20.040 19.000 -0.002 0.000 1.281 311 A HN 0.145 nan 8.150 nan 0.000 0.416 312 G N -0.305 108.484 108.800 -0.019 0.000 2.572 312 G HA2 0.370 4.321 3.960 -0.016 0.000 0.216 312 G HA3 0.370 4.321 3.960 -0.016 0.000 0.216 312 G C 0.595 175.483 174.900 -0.021 0.000 1.133 312 G CA 1.399 46.487 45.100 -0.020 0.000 0.791 312 G HN 1.852 nan 8.290 nan 0.000 0.538 313 S N -1.542 114.147 115.700 -0.018 0.000 2.596 313 S HA 0.490 4.950 4.470 -0.016 0.000 0.270 313 S C 0.710 175.300 174.600 -0.016 0.000 1.155 313 S CA -0.801 57.389 58.200 -0.017 0.000 0.827 313 S CB 1.082 64.277 63.200 -0.008 0.000 1.130 313 S HN -0.202 nan 8.310 nan 0.000 0.467 314 I N 1.050 121.609 120.570 -0.019 0.000 2.163 314 I HA -0.014 4.146 4.170 -0.016 0.000 0.243 314 I C -0.803 175.320 176.117 0.010 0.000 1.085 314 I CA 0.914 62.205 61.300 -0.014 0.000 1.347 314 I CB -2.756 35.230 38.000 -0.023 0.000 1.044 314 I HN 0.530 nan 8.210 nan 0.000 0.408 315 P HA -0.143 nan 4.420 nan 0.000 0.218 315 P C 1.536 178.853 177.300 0.028 0.000 1.148 315 P CA 1.356 64.465 63.100 0.016 0.000 0.822 315 P CB 0.009 31.715 31.700 0.008 0.000 0.784 316 E N -0.541 119.674 120.200 0.026 0.000 2.072 316 E HA -0.090 4.251 4.350 -0.016 0.000 0.190 316 E C 2.123 178.762 176.600 0.066 0.000 0.982 316 E CA 1.011 57.433 56.400 0.035 0.000 0.803 316 E CB -0.503 29.210 29.700 0.022 0.000 0.755 316 E HN 0.128 nan 8.360 nan 0.000 0.453 317 A N 1.190 124.053 122.820 0.072 0.000 1.902 317 A HA -0.165 4.146 4.320 -0.016 0.000 0.217 317 A C 2.179 179.910 177.584 0.246 0.000 1.181 317 A CA 1.053 53.182 52.037 0.153 0.000 0.623 317 A CB -0.675 18.365 19.000 0.066 0.000 0.818 317 A HN 0.134 nan 8.150 nan 0.000 0.443 318 L N -0.697 120.612 121.223 0.143 0.000 2.079 318 L HA -0.217 4.113 4.340 -0.016 0.000 0.210 318 L C 3.003 179.907 176.870 0.057 0.000 1.081 318 L CA 1.059 55.962 54.840 0.105 0.000 0.752 318 L CB -0.470 41.623 42.059 0.057 0.000 0.896 318 L HN 0.437 nan 8.230 nan 0.000 0.433 319 A N -0.507 122.346 122.820 0.055 0.000 2.070 319 A HA -0.164 4.146 4.320 -0.016 0.000 0.220 319 A C 2.171 179.769 177.584 0.024 0.000 1.159 319 A CA 1.314 53.370 52.037 0.032 0.000 0.656 319 A CB -0.494 18.525 19.000 0.033 0.000 0.800 319 A HN 0.414 nan 8.150 nan 0.000 0.453 320 M N -0.460 119.171 119.600 0.051 0.000 2.659 320 M HA 0.167 4.637 4.480 -0.016 0.000 0.243 320 M C -0.327 175.886 176.300 -0.145 0.000 1.111 320 M CA 0.572 55.889 55.300 0.028 0.000 1.070 320 M CB -0.152 32.562 32.600 0.191 0.000 1.525 320 M HN 0.212 nan 8.290 nan 0.000 0.517 321 I N 0.299 120.762 120.570 -0.179 0.000 2.301 321 I HA 0.045 4.206 4.170 -0.016 0.000 0.292 321 I C 0.935 176.988 176.117 -0.108 0.000 1.046 321 I CA -0.078 61.067 61.300 -0.258 0.000 1.282 321 I CB 1.212 39.066 38.000 -0.242 0.000 1.409 321 I HN 0.017 nan 8.210 nan 0.000 0.484 322 T N 3.690 118.192 114.554 -0.086 0.000 3.037 322 T HA 0.037 4.377 4.350 -0.016 0.000 0.252 322 T C 0.759 175.462 174.700 0.004 0.000 1.073 322 T CA 0.150 62.235 62.100 -0.024 0.000 1.091 322 T CB 0.002 68.864 68.868 -0.010 0.000 0.935 322 T HN 0.491 nan 8.240 nan 0.000 0.488 323 Q N 2.016 121.820 119.800 0.007 0.000 2.432 323 Q HA 0.200 4.530 4.340 -0.016 0.000 0.264 323 Q C -2.532 173.516 176.000 0.080 0.000 1.035 323 Q CA -1.153 54.678 55.803 0.047 0.000 0.908 323 Q CB -0.170 28.605 28.738 0.061 0.000 1.280 323 Q HN 0.114 nan 8.270 nan 0.000 0.455 324 P HA 0.050 nan 4.420 nan 0.000 0.262 324 P C -1.465 176.032 177.300 0.329 0.000 1.182 324 P CA 0.397 63.633 63.100 0.227 0.000 0.761 324 P CB 0.615 32.456 31.700 0.235 0.000 0.795 325 A N 3.641 126.572 122.820 0.185 0.000 2.386 325 A HA 0.678 4.988 4.320 -0.016 0.000 0.311 325 A C -1.441 175.959 177.584 -0.306 0.000 1.068 325 A CA -0.609 51.425 52.037 -0.005 0.000 0.743 325 A CB 0.943 19.940 19.000 -0.004 0.000 1.258 325 A HN 0.512 nan 8.150 nan 0.000 0.429 326 L N 3.168 123.998 121.223 -0.655 0.000 2.342 326 L HA 0.654 4.985 4.340 -0.016 0.000 0.276 326 L C -1.261 175.428 176.870 -0.302 0.000 0.997 326 L CA -0.204 54.229 54.840 -0.678 0.000 0.838 326 L CB 0.766 42.065 42.059 -1.266 0.000 1.224 326 L HN 0.561 nan 8.230 nan 0.000 0.416 327 I N 6.406 126.890 120.570 -0.143 0.000 2.304 327 I HA 0.364 4.525 4.170 -0.016 0.000 0.291 327 I C -0.286 175.835 176.117 0.007 0.000 1.018 327 I CA -0.062 61.232 61.300 -0.010 0.000 1.260 327 I CB 0.856 38.885 38.000 0.048 0.000 1.390 327 I HN 0.458 nan 8.210 nan 0.000 0.475 328 I N 6.682 127.286 120.570 0.056 0.000 2.354 328 I HA 0.493 4.654 4.170 -0.016 0.000 0.292 328 I C -0.075 176.110 176.117 0.113 0.000 0.989 328 I CA -0.514 60.843 61.300 0.095 0.000 1.188 328 I CB 1.313 39.405 38.000 0.153 0.000 1.342 328 I HN 0.708 nan 8.210 nan 0.000 0.457 329 C N 3.459 122.740 119.300 -0.031 0.000 3.323 329 C HA 0.989 5.440 4.460 -0.016 0.000 0.324 329 C C -0.430 174.226 174.990 -0.558 0.000 1.428 329 C CA -0.655 58.203 59.018 -0.266 0.000 1.368 329 C CB 1.263 28.602 27.740 -0.670 0.000 1.731 329 C HN 0.887 nan 8.230 nan 0.000 0.455 330 A N 0.454 122.849 122.820 -0.707 0.000 2.365 330 A HA 0.762 5.072 4.320 -0.016 0.000 0.318 330 A C 0.700 178.189 177.584 -0.158 0.000 1.091 330 A CA -0.790 50.876 52.037 -0.619 0.000 0.763 330 A CB 0.959 19.372 19.000 -0.978 0.000 1.248 330 A HN 0.934 nan 8.150 nan 0.000 0.442 331 R N 0.620 121.033 120.500 -0.146 0.000 2.152 331 R HA -0.053 4.278 4.340 -0.016 0.000 0.232 331 R C 0.916 177.180 176.300 -0.061 0.000 1.117 331 R CA 1.634 57.635 56.100 -0.164 0.000 0.981 331 R CB 0.067 30.174 30.300 -0.322 0.000 0.870 331 R HN 0.541 nan 8.270 nan 0.000 0.451 332 S N 0.265 115.942 115.700 -0.038 0.000 2.575 332 S HA 0.018 4.478 4.470 -0.016 0.000 0.237 332 S C -0.391 174.269 174.600 0.100 0.000 0.975 332 S CA -0.413 57.798 58.200 0.017 0.000 0.960 332 S CB 0.115 63.316 63.200 0.003 0.000 0.822 332 S HN 0.155 nan 8.310 nan 0.000 0.472 333 D N 1.284 121.779 120.400 0.159 0.000 2.382 333 D HA 0.104 4.734 4.640 -0.016 0.000 0.259 333 D C 1.157 177.597 176.300 0.234 0.000 1.224 333 D CA 0.158 54.333 54.000 0.292 0.000 0.894 333 D CB 1.231 42.282 40.800 0.418 0.000 1.127 333 D HN 0.359 nan 8.370 nan 0.000 0.487 334 G N 3.211 112.133 108.800 0.204 0.000 2.985 334 G HA2 0.000 3.951 3.960 -0.016 0.000 0.209 334 G HA3 0.000 3.951 3.960 -0.016 0.000 0.209 334 G C 1.425 176.475 174.900 0.249 0.000 1.165 334 G CA 0.074 45.285 45.100 0.185 0.000 0.776 334 G HN 0.512 nan 8.290 nan 0.000 0.541 335 L N -1.535 119.729 121.223 0.068 0.000 2.435 335 L HA 0.350 4.680 4.340 -0.016 0.000 0.195 335 L C -0.016 176.638 176.870 -0.359 0.000 1.072 335 L CA 0.114 54.802 54.840 -0.254 0.000 0.833 335 L CB 0.344 41.922 42.059 -0.802 0.000 1.081 335 L HN 0.080 nan 8.230 nan 0.000 0.485 336 Y N 0.516 120.984 120.300 0.279 0.000 2.334 336 Y HA 0.289 4.830 4.550 -0.014 0.000 0.336 336 Y C 0.578 176.707 175.900 0.380 0.000 0.960 336 Y CA -1.083 57.208 58.100 0.319 0.000 1.164 336 Y CB 1.268 39.960 38.460 0.385 0.000 1.155 336 Y HN -0.047 nan 8.280 nan 0.000 0.478 337 S N 2.505 118.424 115.700 0.365 0.000 2.592 337 S HA 0.094 4.554 4.470 -0.016 0.000 0.271 337 S C 0.926 175.778 174.600 0.420 0.000 1.326 337 S CA -0.672 57.706 58.200 0.298 0.000 1.024 337 S CB 0.566 63.855 63.200 0.147 0.000 0.921 337 S HN 0.704 nan 8.310 nan 0.000 0.527 338 F N 2.034 122.106 119.950 0.202 0.000 2.085 338 F HA -0.221 4.301 4.527 -0.008 0.000 0.299 338 F C 1.713 177.615 175.800 0.169 0.000 1.096 338 F CA 2.424 60.520 58.000 0.161 0.000 1.227 338 F CB -0.535 38.498 39.000 0.054 0.000 0.983 338 F HN 0.663 nan 8.300 nan 0.000 0.482 339 D N 0.161 120.626 120.400 0.108 0.000 2.144 339 D HA -0.212 4.418 4.640 -0.016 0.000 0.199 339 D C 2.183 178.451 176.300 -0.054 0.000 0.984 339 D CA 1.673 55.663 54.000 -0.017 0.000 0.834 339 D CB -0.526 40.311 40.800 0.061 0.000 0.955 339 D HN 0.709 nan 8.370 nan 0.000 0.465 340 E N -0.130 120.072 120.200 0.004 0.000 2.208 340 E HA -0.176 4.164 4.350 -0.016 0.000 0.193 340 E C 1.435 177.953 176.600 -0.135 0.000 0.988 340 E CA 0.912 57.282 56.400 -0.050 0.000 0.828 340 E CB -0.352 29.334 29.700 -0.022 0.000 0.763 340 E HN 0.384 nan 8.360 nan 0.000 0.478 341 H N 0.478 119.503 119.070 -0.074 0.000 2.403 341 H HA 0.021 4.566 4.556 -0.018 0.000 0.298 341 H C 2.155 177.372 175.328 -0.185 0.000 1.059 341 H CA 1.335 57.323 56.048 -0.101 0.000 1.363 341 H CB 0.126 29.836 29.762 -0.087 0.000 1.410 341 H HN -0.021 nan 8.280 nan 0.000 0.528 342 V N 0.863 120.645 119.914 -0.219 0.000 2.332 342 V HA -0.277 3.834 4.120 -0.016 0.000 0.248 342 V C 2.351 178.378 176.094 -0.112 0.000 1.055 342 V CA 2.201 64.354 62.300 -0.244 0.000 1.038 342 V CB -0.394 31.215 31.823 -0.355 0.000 0.651 342 V HN 0.529 nan 8.190 nan 0.000 0.450 343 E N -0.309 119.838 120.200 -0.087 0.000 2.058 343 E HA -0.277 4.063 4.350 -0.016 0.000 0.194 343 E C 2.272 178.850 176.600 -0.036 0.000 0.997 343 E CA 1.879 58.250 56.400 -0.049 0.000 0.801 343 E CB -0.172 29.505 29.700 -0.039 0.000 0.746 343 E HN 0.553 nan 8.360 nan 0.000 0.450 344 M N -0.018 119.557 119.600 -0.042 0.000 2.065 344 M HA -0.128 4.343 4.480 -0.016 0.000 0.259 344 M C 2.435 178.728 176.300 -0.012 0.000 1.069 344 M CA 1.831 57.119 55.300 -0.020 0.000 1.110 344 M CB -0.508 32.080 32.600 -0.019 0.000 1.328 344 M HN 0.294 nan 8.290 nan 0.000 0.405 345 G N -0.124 108.665 108.800 -0.019 0.000 2.450 345 G HA2 -0.241 3.710 3.960 -0.016 0.000 0.220 345 G HA3 -0.241 3.710 3.960 -0.016 0.000 0.220 345 G C 1.618 176.510 174.900 -0.013 0.000 1.130 345 G CA 0.832 45.922 45.100 -0.017 0.000 0.760 345 G HN 0.407 nan 8.290 nan 0.000 0.557 346 R N 0.294 120.784 120.500 -0.017 0.000 2.093 346 R HA 0.061 4.391 4.340 -0.016 0.000 0.224 346 R C 2.049 178.349 176.300 -0.001 0.000 1.101 346 R CA 1.543 57.638 56.100 -0.009 0.000 0.979 346 R CB -0.324 29.968 30.300 -0.013 0.000 0.877 346 R HN 0.275 nan 8.270 nan 0.000 0.441 347 S N 0.521 116.221 115.700 0.000 0.000 2.501 347 S HA 0.218 4.678 4.470 -0.016 0.000 0.220 347 S C 0.853 175.460 174.600 0.011 0.000 0.997 347 S CA -0.030 58.175 58.200 0.008 0.000 0.919 347 S CB 0.211 63.418 63.200 0.012 0.000 0.778 347 S HN 0.214 nan 8.310 nan 0.000 0.523 348 I N 4.031 124.606 120.570 0.008 0.000 2.322 348 I HA 0.120 4.280 4.170 -0.016 0.000 0.292 348 I C -1.356 174.767 176.117 0.009 0.000 1.060 348 I CA -1.997 59.307 61.300 0.006 0.000 1.309 348 I CB 1.289 39.291 38.000 0.004 0.000 1.415 348 I HN 0.007 nan 8.210 nan 0.000 0.492 349 P HA -0.159 nan 4.420 nan 0.000 0.215 349 P C 0.056 177.369 177.300 0.021 0.000 1.157 349 P CA 1.476 64.585 63.100 0.014 0.000 0.868 349 P CB 0.095 31.803 31.700 0.013 0.000 0.788 350 N N 0.623 119.340 118.700 0.028 0.000 3.194 350 N HA 0.168 4.898 4.740 -0.016 0.000 0.271 350 N C -0.220 175.325 175.510 0.058 0.000 1.308 350 N CA 0.089 53.166 53.050 0.046 0.000 1.042 350 N CB 0.496 39.016 38.487 0.055 0.000 1.310 350 N HN 0.179 nan 8.380 nan 0.000 0.502 351 S N 0.286 116.009 115.700 0.038 0.000 2.536 351 S HA 0.583 5.044 4.470 -0.016 0.000 0.287 351 S C -0.403 174.202 174.600 0.009 0.000 1.101 351 S CA -0.974 57.237 58.200 0.018 0.000 0.950 351 S CB 2.841 66.041 63.200 -0.000 0.000 1.056 351 S HN 0.427 nan 8.310 nan 0.000 0.481 352 R N 1.413 121.900 120.500 -0.023 0.000 2.494 352 R HA 0.621 4.952 4.340 -0.016 0.000 0.305 352 R C -1.489 174.780 176.300 -0.051 0.000 0.959 352 R CA -0.929 55.158 56.100 -0.023 0.000 0.864 352 R CB 1.152 31.450 30.300 -0.003 0.000 1.159 352 R HN 0.724 nan 8.270 nan 0.000 0.446 353 L N 5.382 126.590 121.223 -0.025 0.000 2.276 353 L HA 0.377 4.707 4.340 -0.016 0.000 0.286 353 L C -1.102 175.762 176.870 -0.010 0.000 1.061 353 L CA -0.162 54.664 54.840 -0.022 0.000 0.807 353 L CB 1.189 43.234 42.059 -0.022 0.000 1.177 353 L HN 0.764 nan 8.230 nan 0.000 0.429 354 C N 6.512 125.803 119.300 -0.014 0.000 2.291 354 C HA 0.671 5.121 4.460 -0.016 0.000 0.322 354 C C -0.388 174.609 174.990 0.013 0.000 1.205 354 C CA -0.655 58.362 59.018 -0.000 0.000 1.495 354 C CB -0.033 27.698 27.740 -0.014 0.000 2.127 354 C HN 0.621 nan 8.230 nan 0.000 0.452 355 V N 7.706 127.638 119.914 0.030 0.000 2.364 355 V HA 0.263 4.373 4.120 -0.016 0.000 0.272 355 V C 0.394 176.474 176.094 -0.024 0.000 1.036 355 V CA -0.313 62.001 62.300 0.024 0.000 0.880 355 V CB 1.189 33.077 31.823 0.109 0.000 0.991 355 V HN 0.730 nan 8.190 nan 0.000 0.460 356 V N 3.970 123.833 119.914 -0.086 0.000 2.572 356 V HA 0.060 4.170 4.120 -0.016 0.000 0.291 356 V C 0.595 176.643 176.094 -0.077 0.000 1.039 356 V CA -0.138 62.129 62.300 -0.055 0.000 1.055 356 V CB 1.252 33.068 31.823 -0.012 0.000 0.969 356 V HN 0.966 nan 8.190 nan 0.000 0.482 357 D N 3.922 124.303 120.400 -0.032 0.000 2.416 357 D HA 0.310 4.941 4.640 -0.016 0.000 0.240 357 D C -0.059 176.226 176.300 -0.025 0.000 1.250 357 D CA 0.570 54.549 54.000 -0.035 0.000 0.967 357 D CB 0.253 41.041 40.800 -0.019 0.000 1.059 357 D HN 0.707 nan 8.370 nan 0.000 0.512 358 T N 1.974 116.500 114.554 -0.047 0.000 2.802 358 T HA 0.290 4.630 4.350 -0.016 0.000 0.311 358 T C -0.075 174.601 174.700 -0.040 0.000 1.405 358 T CA -0.796 61.291 62.100 -0.021 0.000 1.016 358 T CB 0.726 69.604 68.868 0.016 0.000 1.352 358 T HN 0.314 nan 8.240 nan 0.000 0.498 359 N N 1.131 119.823 118.700 -0.014 0.000 2.204 359 N HA 0.164 4.895 4.740 -0.016 0.000 0.219 359 N C -0.127 175.393 175.510 0.017 0.000 1.151 359 N CA -0.322 52.719 53.050 -0.015 0.000 0.867 359 N CB 0.348 38.826 38.487 -0.016 0.000 1.043 359 N HN 0.454 nan 8.380 nan 0.000 0.516 360 E N 0.240 120.469 120.200 0.047 0.000 2.373 360 E HA 0.321 4.661 4.350 -0.016 0.000 0.263 360 E C 0.719 177.398 176.600 0.132 0.000 1.073 360 E CA -0.132 56.327 56.400 0.098 0.000 0.894 360 E CB 1.256 31.043 29.700 0.145 0.000 1.008 360 E HN 0.350 nan 8.360 nan 0.000 0.420 361 G N 0.432 109.331 108.800 0.164 0.000 3.286 361 G HA2 -0.125 3.825 3.960 -0.016 0.000 0.173 361 G HA3 -0.125 3.825 3.960 -0.016 0.000 0.173 361 G C 0.975 176.100 174.900 0.376 0.000 1.704 361 G CA 0.378 45.609 45.100 0.219 0.000 1.041 361 G HN 0.682 nan 8.290 nan 0.000 0.561 362 H N 0.849 120.106 119.070 0.312 0.000 2.387 362 H HA -0.121 4.424 4.556 -0.018 0.000 0.299 362 H C 1.654 177.139 175.328 0.261 0.000 1.099 362 H CA 2.061 58.358 56.048 0.414 0.000 1.315 362 H CB -0.058 29.924 29.762 0.367 0.000 1.380 362 H HN 0.417 nan 8.280 nan 0.000 0.513 363 D N 0.405 120.760 120.400 -0.075 0.000 2.344 363 D HA -0.113 4.518 4.640 -0.016 0.000 0.242 363 D C 1.683 177.713 176.300 -0.450 0.000 1.159 363 D CA -0.015 53.662 54.000 -0.539 0.000 0.859 363 D CB -1.647 38.968 40.800 -0.309 0.000 0.925 363 D HN 0.652 nan 8.370 nan 0.000 0.510 364 F N 0.526 120.359 119.950 -0.195 0.000 2.269 364 F HA -0.074 4.446 4.527 -0.012 0.000 0.301 364 F C 1.614 177.406 175.800 -0.014 0.000 1.082 364 F CA 0.178 58.145 58.000 -0.055 0.000 1.360 364 F CB -1.175 37.851 39.000 0.043 0.000 1.041 364 F HN 0.018 nan 8.300 nan 0.000 0.512 365 F N -0.495 118.844 119.950 -1.018 0.000 2.604 365 F HA 0.180 4.696 4.527 -0.018 0.000 0.298 365 F C 1.437 177.278 175.800 0.069 0.000 1.131 365 F CA 0.313 57.951 58.000 -0.602 0.000 1.457 365 F CB -1.329 37.305 39.000 -0.611 0.000 1.095 365 F HN -0.038 nan 8.300 nan 0.000 0.574 366 V N 0.051 119.708 119.914 -0.429 0.000 2.788 366 V HA -0.055 4.055 4.120 -0.016 0.000 0.241 366 V C 2.278 178.380 176.094 0.013 0.000 1.083 366 V CA 0.751 62.998 62.300 -0.087 0.000 1.103 366 V CB -0.060 31.589 31.823 -0.290 0.000 0.800 366 V HN 0.211 nan 8.190 nan 0.000 0.476 367 M N -0.019 119.551 119.600 -0.049 0.000 2.229 367 M HA 0.018 4.489 4.480 -0.016 0.000 0.264 367 M C 1.061 177.406 176.300 0.076 0.000 1.063 367 M CA 1.328 56.646 55.300 0.031 0.000 1.114 367 M CB -0.687 31.936 32.600 0.039 0.000 1.387 367 M HN 0.272 nan 8.290 nan 0.000 0.420 368 E N 0.180 120.448 120.200 0.112 0.000 2.723 368 E HA 0.383 4.723 4.350 -0.016 0.000 0.219 368 E C 1.252 177.926 176.600 0.123 0.000 1.060 368 E CA -0.068 56.411 56.400 0.132 0.000 1.291 368 E CB 0.006 29.826 29.700 0.201 0.000 1.265 368 E HN 0.241 nan 8.360 nan 0.000 0.438 369 A N 1.108 123.998 122.820 0.116 0.000 1.948 369 A HA -0.233 4.077 4.320 -0.016 0.000 0.220 369 A C 1.670 179.222 177.584 -0.054 0.000 1.177 369 A CA 1.607 53.695 52.037 0.086 0.000 0.636 369 A CB -0.108 18.983 19.000 0.152 0.000 0.815 369 A HN 0.107 nan 8.150 nan 0.000 0.449 370 D N -0.350 120.032 120.400 -0.030 0.000 2.117 370 D HA -0.124 4.506 4.640 -0.016 0.000 0.197 370 D C 1.918 178.181 176.300 -0.062 0.000 0.987 370 D CA 1.456 55.418 54.000 -0.064 0.000 0.829 370 D CB -0.250 40.530 40.800 -0.033 0.000 0.961 370 D HN 0.519 nan 8.370 nan 0.000 0.460 371 K N 0.162 120.557 120.400 -0.009 0.000 2.097 371 K HA -0.034 4.276 4.320 -0.016 0.000 0.205 371 K C 2.134 178.732 176.600 -0.004 0.000 1.050 371 K CA 0.359 56.652 56.287 0.009 0.000 0.938 371 K CB 0.098 32.634 32.500 0.059 0.000 0.718 371 K HN -0.024 nan 8.250 nan 0.000 0.442 372 V N 2.232 122.145 119.914 -0.003 0.000 2.358 372 V HA -0.274 3.836 4.120 -0.016 0.000 0.246 372 V C 2.201 178.159 176.094 -0.226 0.000 1.047 372 V CA 1.692 63.959 62.300 -0.055 0.000 1.035 372 V CB -0.632 31.183 31.823 -0.013 0.000 0.658 372 V HN 0.482 nan 8.190 nan 0.000 0.452 373 N N 0.532 119.046 118.700 -0.309 0.000 2.069 373 N HA -0.243 4.488 4.740 -0.016 0.000 0.191 373 N C 1.499 176.849 175.510 -0.266 0.000 1.031 373 N CA 2.185 54.995 53.050 -0.400 0.000 0.852 373 N CB -0.140 38.126 38.487 -0.369 0.000 1.018 373 N HN 0.455 nan 8.380 nan 0.000 0.423 374 D N 0.619 120.922 120.400 -0.163 0.000 2.117 374 D HA -0.056 4.574 4.640 -0.016 0.000 0.197 374 D C 1.898 178.151 176.300 -0.077 0.000 0.987 374 D CA 1.219 55.157 54.000 -0.104 0.000 0.829 374 D CB -0.528 40.234 40.800 -0.064 0.000 0.961 374 D HN 0.435 nan 8.370 nan 0.000 0.460 375 A N 0.551 123.330 122.820 -0.068 0.000 1.902 375 A HA -0.119 4.191 4.320 -0.016 0.000 0.217 375 A C 2.510 180.078 177.584 -0.026 0.000 1.181 375 A CA 1.187 53.205 52.037 -0.033 0.000 0.623 375 A CB -0.701 18.286 19.000 -0.021 0.000 0.818 375 A HN 0.141 nan 8.150 nan 0.000 0.443 376 V N 0.047 119.900 119.914 -0.102 0.000 2.270 376 V HA -0.237 3.873 4.120 -0.016 0.000 0.245 376 V C 2.646 178.715 176.094 -0.042 0.000 1.043 376 V CA 2.196 64.443 62.300 -0.088 0.000 1.014 376 V CB -0.810 30.846 31.823 -0.279 0.000 0.645 376 V HN 0.655 nan 8.190 nan 0.000 0.447 377 R N 0.304 120.727 120.500 -0.129 0.000 2.083 377 R HA -0.177 4.154 4.340 -0.016 0.000 0.237 377 R C 2.353 178.645 176.300 -0.013 0.000 1.137 377 R CA 1.977 58.026 56.100 -0.085 0.000 0.951 377 R CB -0.877 29.352 30.300 -0.118 0.000 0.851 377 R HN 0.549 nan 8.270 nan 0.000 0.434 378 G N 0.290 109.094 108.800 0.007 0.000 2.440 378 G HA2 -0.326 3.625 3.960 -0.016 0.000 0.218 378 G HA3 -0.326 3.625 3.960 -0.016 0.000 0.218 378 G C 1.249 176.201 174.900 0.087 0.000 1.154 378 G CA 0.772 45.895 45.100 0.038 0.000 0.767 378 G HN 0.425 nan 8.290 nan 0.000 0.552 379 F N 0.669 120.594 119.950 -0.041 0.000 2.146 379 F HA 0.077 4.595 4.527 -0.014 0.000 0.298 379 F C 2.239 178.027 175.800 -0.021 0.000 1.096 379 F CA 0.733 58.716 58.000 -0.028 0.000 1.275 379 F CB -0.227 38.753 39.000 -0.033 0.000 1.008 379 F HN 0.028 nan 8.300 nan 0.000 0.480 380 L N 0.298 121.467 121.223 -0.090 0.000 2.275 380 L HA -0.141 4.189 4.340 -0.016 0.000 0.215 380 L C 1.740 178.559 176.870 -0.086 0.000 1.119 380 L CA 1.436 56.182 54.840 -0.156 0.000 0.790 380 L CB -1.126 40.906 42.059 -0.046 0.000 0.919 380 L HN 0.075 nan 8.230 nan 0.000 0.443 381 D N -1.119 119.249 120.400 -0.054 0.000 2.249 381 D HA -0.067 4.564 4.640 -0.016 0.000 0.205 381 D C 0.987 177.249 176.300 -0.063 0.000 0.962 381 D CA 0.268 54.248 54.000 -0.033 0.000 0.860 381 D CB -0.063 40.727 40.800 -0.017 0.000 0.955 381 D HN 0.298 nan 8.370 nan 0.000 0.505 382 Q N 0.509 120.250 119.800 -0.098 0.000 2.436 382 Q HA 0.271 4.602 4.340 -0.016 0.000 0.292 382 Q C -0.044 175.896 176.000 -0.100 0.000 1.229 382 Q CA 0.375 56.120 55.803 -0.096 0.000 1.008 382 Q CB -0.455 28.209 28.738 -0.124 0.000 1.220 382 Q HN 0.293 nan 8.270 nan 0.000 0.432 383 S N 0.000 115.662 115.700 -0.063 0.000 2.498 383 S HA 0.000 4.460 4.470 -0.016 0.000 0.327 383 S CA 0.000 nan 58.200 nan 0.000 1.107 383 S CB 0.000 nan 63.200 nan 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517