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 3cj2_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AAcRAAKLQD cTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASRLDLSGW DATA SEQUENCE FVAGYSGGDI YH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.296 175.328 -0.053 0.000 0.993 1 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 1 H CB 0.000 29.747 29.762 -0.024 0.000 1.292 2 M N 1.655 121.254 119.600 -0.002 0.000 2.239 2 M HA 0.053 4.679 4.480 0.244 0.000 0.348 2 M C 1.961 178.170 176.300 -0.152 0.000 1.239 2 M CA 0.408 55.684 55.300 -0.041 0.000 1.114 2 M CB 0.814 33.389 32.600 -0.040 0.000 1.641 2 M HN 0.251 nan 8.290 nan 0.000 0.453 3 S N 2.672 118.215 115.700 -0.262 0.000 2.370 3 S HA -0.117 4.499 4.470 0.244 0.000 0.226 3 S C 0.133 174.309 174.600 -0.707 0.000 1.033 3 S CA 1.057 58.958 58.200 -0.499 0.000 1.011 3 S CB -0.205 62.591 63.200 -0.673 0.000 0.852 3 S HN 0.638 nan 8.310 nan 0.000 0.457 4 Y N 1.015 121.138 120.300 -0.296 0.000 2.504 4 Y HA 0.542 5.238 4.550 0.243 0.000 0.344 4 Y C 0.035 175.598 175.900 -0.562 0.000 1.023 4 Y CA -0.912 56.869 58.100 -0.532 0.000 1.020 4 Y CB 2.038 39.992 38.460 -0.843 0.000 1.282 4 Y HN 0.151 nan 8.280 nan 0.000 0.454 5 T N -1.967 112.341 114.554 -0.409 0.000 2.888 5 T HA 0.691 5.187 4.350 0.244 0.000 0.284 5 T C -1.204 173.230 174.700 -0.443 0.000 1.017 5 T CA -0.751 61.153 62.100 -0.327 0.000 1.022 5 T CB 1.089 69.885 68.868 -0.120 0.000 1.013 5 T HN 0.557 nan 8.240 nan 0.000 0.465 6 W N 1.150 122.505 121.300 0.092 0.000 2.785 6 W HA 0.423 5.228 4.660 0.243 0.000 0.333 6 W C 1.461 178.006 176.519 0.043 0.000 1.062 6 W CA -0.926 56.455 57.345 0.061 0.000 1.233 6 W CB 2.173 31.654 29.460 0.034 0.000 1.413 6 W HN 0.933 nan 8.180 nan 0.000 0.489 7 T N -1.736 112.999 114.554 0.300 0.000 2.985 7 T HA 0.203 4.699 4.350 0.244 0.000 0.266 7 T C 1.579 176.361 174.700 0.137 0.000 1.076 7 T CA 1.164 63.366 62.100 0.171 0.000 1.135 7 T CB -0.151 68.794 68.868 0.129 0.000 0.890 7 T HN 1.219 nan 8.240 nan 0.000 0.480 8 G N 1.282 110.168 108.800 0.142 0.000 2.195 8 G HA2 0.002 4.108 3.960 0.244 0.000 0.224 8 G HA3 0.002 4.108 3.960 0.244 0.000 0.224 8 G C 0.339 175.257 174.900 0.030 0.000 0.990 8 G CA -0.082 45.054 45.100 0.060 0.000 0.639 8 G HN 1.171 nan 8.290 nan 0.000 0.514 9 A N 1.064 123.915 122.820 0.052 0.000 2.511 9 A HA 0.598 5.064 4.320 0.244 0.000 0.242 9 A C 0.937 178.519 177.584 -0.003 0.000 1.069 9 A CA 0.156 52.210 52.037 0.029 0.000 0.763 9 A CB 0.158 19.186 19.000 0.047 0.000 1.001 9 A HN 0.893 nan 8.150 nan 0.000 0.498 10 L N 2.308 123.518 121.223 -0.022 0.000 2.439 10 L HA 0.180 4.666 4.340 0.244 0.000 0.269 10 L C 0.255 177.098 176.870 -0.046 0.000 1.179 10 L CA -0.128 54.681 54.840 -0.051 0.000 0.828 10 L CB 0.373 42.408 42.059 -0.040 0.000 1.106 10 L HN 0.556 nan 8.230 nan 0.000 0.467 11 I N 1.994 122.517 120.570 -0.079 0.000 2.436 11 I HA 0.047 4.364 4.170 0.244 0.000 0.289 11 I C 0.591 176.692 176.117 -0.027 0.000 1.083 11 I CA 0.097 61.367 61.300 -0.051 0.000 1.372 11 I CB 0.789 38.741 38.000 -0.081 0.000 1.408 11 I HN 0.673 nan 8.210 nan 0.000 0.516 12 T N 4.981 119.531 114.554 -0.007 0.000 2.925 12 T HA 0.602 5.098 4.350 0.244 0.000 0.285 12 T C -2.450 172.260 174.700 0.016 0.000 1.021 12 T CA -2.001 60.100 62.100 0.002 0.000 1.042 12 T CB 1.831 70.700 68.868 0.002 0.000 1.037 12 T HN 0.258 nan 8.240 nan 0.000 0.481 13 P HA 0.361 nan 4.420 nan 0.000 0.276 13 P C 0.145 177.464 177.300 0.031 0.000 1.261 13 P CA -0.696 62.421 63.100 0.029 0.000 0.800 13 P CB 0.846 32.563 31.700 0.028 0.000 1.066 14 C N -0.028 119.294 119.300 0.037 0.000 2.524 14 C HA 0.444 5.051 4.460 0.244 0.000 0.284 14 C C 1.427 176.434 174.990 0.028 0.000 1.346 14 C CA 1.145 60.183 59.018 0.034 0.000 1.739 14 C CB -0.587 27.179 27.740 0.043 0.000 2.119 14 C HN 0.691 nan 8.230 nan 0.000 0.501 15 A N -0.288 122.550 122.820 0.030 0.000 2.443 15 A HA 0.802 5.268 4.320 0.244 0.000 0.278 15 A C -0.512 177.093 177.584 0.034 0.000 1.252 15 A CA 0.163 52.217 52.037 0.029 0.000 0.816 15 A CB -0.108 18.910 19.000 0.030 0.000 1.369 15 A HN 0.514 nan 8.150 nan 0.000 0.446 16 A N -0.163 122.679 122.820 0.036 0.000 2.462 16 A HA 0.508 4.974 4.320 0.244 0.000 0.243 16 A C -0.058 177.561 177.584 0.058 0.000 1.076 16 A CA 0.191 52.253 52.037 0.043 0.000 0.773 16 A CB -0.265 18.759 19.000 0.040 0.000 1.010 16 A HN 0.656 nan 8.150 nan 0.000 0.493 17 E N 0.957 121.196 120.200 0.065 0.000 2.183 17 E HA 0.374 4.870 4.350 0.244 0.000 0.271 17 E C -0.973 175.698 176.600 0.118 0.000 0.919 17 E CA -0.473 55.979 56.400 0.087 0.000 0.781 17 E CB 1.810 31.554 29.700 0.072 0.000 1.140 17 E HN 0.712 nan 8.360 nan 0.000 0.402 18 E N 1.016 121.325 120.200 0.183 0.000 2.151 18 E HA 0.139 4.635 4.350 0.244 0.000 0.275 18 E C 0.070 176.874 176.600 0.340 0.000 0.936 18 E CA -0.168 56.381 56.400 0.247 0.000 0.777 18 E CB 1.471 31.367 29.700 0.327 0.000 1.108 18 E HN 0.572 nan 8.360 nan 0.000 0.401 19 S N 2.646 118.516 115.700 0.284 0.000 2.514 19 S HA 0.024 4.640 4.470 0.244 0.000 0.223 19 S C 0.646 175.484 174.600 0.398 0.000 1.046 19 S CA -0.249 58.145 58.200 0.323 0.000 0.914 19 S CB 0.155 63.490 63.200 0.224 0.000 0.807 19 S HN 0.339 nan 8.310 nan 0.000 0.497 20 K N 1.697 122.264 120.400 0.278 0.000 2.118 20 K HA 0.430 4.896 4.320 0.244 0.000 0.264 20 K C -0.469 176.187 176.600 0.093 0.000 1.000 20 K CA -0.935 55.475 56.287 0.206 0.000 0.929 20 K CB 0.921 33.485 32.500 0.106 0.000 1.021 20 K HN 0.216 nan 8.250 nan 0.000 0.463 21 L N 3.062 124.323 121.223 0.063 0.000 2.562 21 L HA 0.099 4.585 4.340 0.244 0.000 0.271 21 L C -2.363 174.249 176.870 -0.430 0.000 1.167 21 L CA -0.949 53.758 54.840 -0.222 0.000 0.917 21 L CB -0.326 41.728 42.059 -0.008 0.000 1.187 21 L HN 0.491 nan 8.230 nan 0.000 0.482 22 P HA 0.164 nan 4.420 nan 0.000 0.268 22 P C -0.929 176.131 177.300 -0.401 0.000 1.205 22 P CA 0.011 62.799 63.100 -0.519 0.000 0.771 22 P CB 0.490 31.818 31.700 -0.620 0.000 0.858 23 I N 3.213 123.607 120.570 -0.294 0.000 2.404 23 I HA 0.368 4.684 4.170 0.244 0.000 0.293 23 I C 0.516 176.517 176.117 -0.194 0.000 0.992 23 I CA -0.593 60.538 61.300 -0.281 0.000 1.149 23 I CB 1.368 39.199 38.000 -0.282 0.000 1.315 23 I HN 0.490 nan 8.210 nan 0.000 0.446 24 N N 4.206 122.806 118.700 -0.166 0.000 3.167 24 N HA 0.461 5.347 4.740 0.244 0.000 0.323 24 N C 0.334 175.798 175.510 -0.077 0.000 1.478 24 N CA -0.408 52.576 53.050 -0.111 0.000 0.753 24 N CB 0.668 39.090 38.487 -0.108 0.000 1.721 24 N HN 0.383 nan 8.380 nan 0.000 0.618 25 A N -0.619 122.167 122.820 -0.056 0.000 2.121 25 A HA 0.129 4.595 4.320 0.244 0.000 0.218 25 A C 1.657 179.225 177.584 -0.027 0.000 1.154 25 A CA 0.835 52.850 52.037 -0.036 0.000 0.679 25 A CB -0.917 18.063 19.000 -0.032 0.000 0.795 25 A HN 0.550 nan 8.150 nan 0.000 0.458 26 L N -1.068 120.136 121.223 -0.031 0.000 2.529 26 L HA 0.033 4.519 4.340 0.244 0.000 0.223 26 L C 2.338 179.231 176.870 0.038 0.000 1.113 26 L CA 0.450 55.287 54.840 -0.006 0.000 0.861 26 L CB -0.183 41.855 42.059 -0.035 0.000 1.012 26 L HN 0.212 nan 8.230 nan 0.000 0.461 27 S N 0.749 116.445 115.700 -0.005 0.000 2.359 27 S HA -0.160 4.456 4.470 0.244 0.000 0.224 27 S C 1.691 176.341 174.600 0.084 0.000 1.035 27 S CA 1.592 59.787 58.200 -0.009 0.000 1.018 27 S CB -0.290 62.812 63.200 -0.164 0.000 0.876 27 S HN 0.454 nan 8.310 nan 0.000 0.448 28 N N 1.530 120.292 118.700 0.104 0.000 2.289 28 N HA -0.053 4.833 4.740 0.244 0.000 0.184 28 N C 1.853 177.397 175.510 0.058 0.000 1.016 28 N CA 1.236 54.359 53.050 0.122 0.000 0.872 28 N CB -0.463 38.076 38.487 0.086 0.000 0.973 28 N HN 0.578 nan 8.380 nan 0.000 0.433 29 S N -0.647 115.085 115.700 0.053 0.000 2.453 29 S HA -0.019 4.597 4.470 0.244 0.000 0.231 29 S C 1.769 176.416 174.600 0.079 0.000 1.005 29 S CA 0.350 58.565 58.200 0.026 0.000 0.949 29 S CB -0.154 63.066 63.200 0.033 0.000 0.774 29 S HN 0.206 nan 8.310 nan 0.000 0.510 30 L N 0.401 121.684 121.223 0.100 0.000 2.189 30 L HA 0.578 5.065 4.340 0.244 0.000 0.199 30 L C 0.220 177.160 176.870 0.116 0.000 1.074 30 L CA 0.913 55.799 54.840 0.077 0.000 0.783 30 L CB 0.157 42.056 42.059 -0.266 0.000 0.955 30 L HN 0.567 nan 8.230 nan 0.000 0.460 31 L N -2.366 118.912 121.223 0.092 0.000 2.513 31 L HA 0.343 4.829 4.340 0.244 0.000 0.261 31 L C 0.039 176.946 176.870 0.061 0.000 0.945 31 L CA -0.602 54.281 54.840 0.073 0.000 0.848 31 L CB 1.854 43.977 42.059 0.107 0.000 1.334 31 L HN -0.280 nan 8.230 nan 0.000 0.407 32 R N 0.238 120.634 120.500 -0.174 0.000 2.254 32 R HA 0.237 4.723 4.340 0.244 0.000 0.193 32 R C 0.243 176.230 176.300 -0.521 0.000 0.929 32 R CA 0.788 56.656 56.100 -0.387 0.000 1.038 32 R CB -0.468 29.615 30.300 -0.362 0.000 1.009 32 R HN 0.789 nan 8.270 nan 0.000 0.512 33 H N 0.118 119.088 119.070 -0.168 0.000 2.640 33 H HA 0.252 4.954 4.556 0.244 0.000 0.220 33 H C 0.720 176.052 175.328 0.007 0.000 1.852 33 H CA -0.238 55.746 56.048 -0.106 0.000 1.275 33 H CB -0.186 29.564 29.762 -0.019 0.000 1.675 33 H HN 0.523 nan 8.280 nan 0.000 0.523 34 H N 0.197 119.355 119.070 0.147 0.000 2.431 34 H HA -0.170 4.532 4.556 0.244 0.000 0.297 34 H C 1.469 176.874 175.328 0.128 0.000 1.115 34 H CA 0.756 56.869 56.048 0.109 0.000 1.277 34 H CB 0.275 30.076 29.762 0.064 0.000 1.372 34 H HN 0.462 nan 8.280 nan 0.000 0.516 35 N N 0.056 118.885 118.700 0.216 0.000 2.512 35 N HA -0.072 4.814 4.740 0.244 0.000 0.183 35 N C 1.353 176.968 175.510 0.175 0.000 1.073 35 N CA 0.561 53.711 53.050 0.167 0.000 0.911 35 N CB 0.045 38.594 38.487 0.102 0.000 0.964 35 N HN 0.361 nan 8.380 nan 0.000 0.447 36 M N -0.056 119.657 119.600 0.190 0.000 2.476 36 M HA 0.071 4.697 4.480 0.244 0.000 0.262 36 M C 0.100 176.565 176.300 0.276 0.000 1.079 36 M CA 0.412 55.829 55.300 0.195 0.000 1.104 36 M CB -0.169 32.536 32.600 0.176 0.000 1.409 36 M HN -0.245 nan 8.290 nan 0.000 0.467 37 V N 0.783 120.871 119.914 0.290 0.000 2.547 37 V HA 0.429 4.695 4.120 0.244 0.000 0.299 37 V C -0.733 175.603 176.094 0.403 0.000 1.040 37 V CA -0.801 61.679 62.300 0.300 0.000 0.913 37 V CB 1.410 33.386 31.823 0.256 0.000 0.992 37 V HN 0.407 nan 8.190 nan 0.000 0.449 38 Y N 1.967 122.417 120.300 0.251 0.000 2.656 38 Y HA 0.888 5.585 4.550 0.245 0.000 0.334 38 Y C -0.640 175.354 175.900 0.156 0.000 1.179 38 Y CA -1.330 56.921 58.100 0.252 0.000 1.050 38 Y CB 1.365 39.937 38.460 0.186 0.000 1.308 38 Y HN 0.743 nan 8.280 nan 0.000 0.456 39 A N 1.592 124.519 122.820 0.179 0.000 2.342 39 A HA 0.691 5.157 4.320 0.244 0.000 0.323 39 A C -0.098 177.600 177.584 0.191 0.000 1.125 39 A CA -0.389 51.569 52.037 -0.133 0.000 0.785 39 A CB 0.550 19.278 19.000 -0.454 0.000 1.221 39 A HN 1.132 nan 8.150 nan 0.000 0.463 40 T N 0.221 114.879 114.554 0.172 0.000 2.900 40 T HA 0.538 5.035 4.350 0.244 0.000 0.307 40 T C 0.413 175.185 174.700 0.119 0.000 1.065 40 T CA 0.441 62.688 62.100 0.244 0.000 1.105 40 T CB 0.638 69.669 68.868 0.271 0.000 0.979 40 T HN 1.455 nan 8.240 nan 0.000 0.544 41 T N -2.091 112.529 114.554 0.110 0.000 2.865 41 T HA 0.483 4.980 4.350 0.244 0.000 0.294 41 T C 1.434 176.165 174.700 0.051 0.000 1.119 41 T CA -0.262 61.880 62.100 0.071 0.000 1.007 41 T CB 1.264 70.177 68.868 0.076 0.000 1.225 41 T HN 0.780 nan 8.240 nan 0.000 0.515 42 S N 0.410 116.131 115.700 0.036 0.000 2.420 42 S HA -0.217 4.400 4.470 0.244 0.000 0.237 42 S C 1.838 176.439 174.600 0.002 0.000 1.023 42 S CA 0.984 59.193 58.200 0.015 0.000 0.991 42 S CB -0.788 62.419 63.200 0.012 0.000 0.792 42 S HN 0.743 nan 8.310 nan 0.000 0.488 43 R N 1.453 121.961 120.500 0.014 0.000 2.170 43 R HA -0.068 4.418 4.340 0.244 0.000 0.242 43 R C 2.223 178.520 176.300 -0.006 0.000 1.145 43 R CA 1.577 57.680 56.100 0.005 0.000 0.984 43 R CB -0.484 29.827 30.300 0.018 0.000 0.869 43 R HN 0.760 nan 8.270 nan 0.000 0.455 44 S N -1.038 114.664 115.700 0.003 0.000 2.577 44 S HA 0.248 4.865 4.470 0.244 0.000 0.219 44 S C 1.647 176.230 174.600 -0.029 0.000 0.962 44 S CA 0.131 58.326 58.200 -0.008 0.000 0.921 44 S CB 0.975 64.183 63.200 0.013 0.000 0.789 44 S HN 0.276 nan 8.310 nan 0.000 0.497 45 A N 1.957 124.750 122.820 -0.044 0.000 1.972 45 A HA 0.207 4.673 4.320 0.244 0.000 0.219 45 A C 2.216 179.709 177.584 -0.152 0.000 1.169 45 A CA 1.402 53.390 52.037 -0.082 0.000 0.635 45 A CB -1.529 17.419 19.000 -0.086 0.000 0.810 45 A HN 0.641 nan 8.150 nan 0.000 0.446 46 G N -0.054 108.655 108.800 -0.151 0.000 2.422 46 G HA2 -0.165 3.941 3.960 0.244 0.000 0.218 46 G HA3 -0.165 3.941 3.960 0.244 0.000 0.218 46 G C 1.514 176.326 174.900 -0.146 0.000 1.146 46 G CA 1.035 46.021 45.100 -0.191 0.000 0.769 46 G HN 0.454 nan 8.290 nan 0.000 0.547 47 L N -0.301 120.870 121.223 -0.086 0.000 2.093 47 L HA -0.006 4.480 4.340 0.244 0.000 0.208 47 L C 2.887 179.736 176.870 -0.034 0.000 1.085 47 L CA 1.091 55.902 54.840 -0.049 0.000 0.755 47 L CB -0.287 41.754 42.059 -0.030 0.000 0.904 47 L HN 0.135 nan 8.230 nan 0.000 0.435 48 R N 0.433 120.907 120.500 -0.044 0.000 2.066 48 R HA -0.150 4.337 4.340 0.244 0.000 0.232 48 R C 2.258 178.533 176.300 -0.041 0.000 1.131 48 R CA 1.578 57.667 56.100 -0.019 0.000 0.955 48 R CB -0.421 29.872 30.300 -0.013 0.000 0.851 48 R HN 0.344 nan 8.270 nan 0.000 0.432 49 Q N 0.263 119.959 119.800 -0.172 0.000 2.045 49 Q HA -0.229 4.258 4.340 0.244 0.000 0.206 49 Q C 2.040 178.017 176.000 -0.039 0.000 0.991 49 Q CA 2.292 57.932 55.803 -0.272 0.000 0.851 49 Q CB -0.209 28.057 28.738 -0.788 0.000 0.911 49 Q HN 0.328 nan 8.270 nan 0.000 0.418 50 K N 0.780 121.150 120.400 -0.050 0.000 2.015 50 K HA -0.256 4.210 4.320 0.244 0.000 0.216 50 K C 2.128 178.818 176.600 0.150 0.000 1.052 50 K CA 1.695 58.016 56.287 0.057 0.000 0.937 50 K CB -0.245 32.269 32.500 0.023 0.000 0.719 50 K HN -0.040 nan 8.250 nan 0.000 0.446 51 K N 1.013 121.491 120.400 0.130 0.000 2.074 51 K HA -0.163 4.303 4.320 0.244 0.000 0.209 51 K C 1.853 178.657 176.600 0.340 0.000 1.048 51 K CA 1.695 58.095 56.287 0.189 0.000 0.926 51 K CB -0.148 32.431 32.500 0.132 0.000 0.713 51 K HN 0.220 nan 8.250 nan 0.000 0.444 52 V N -2.366 117.728 119.914 0.301 0.000 3.461 52 V HA 0.112 4.378 4.120 0.244 0.000 0.267 52 V C 0.201 176.430 176.094 0.226 0.000 1.186 52 V CA 0.608 63.108 62.300 0.334 0.000 1.154 52 V CB -0.136 31.852 31.823 0.275 0.000 0.802 52 V HN 0.064 nan 8.190 nan 0.000 0.474 53 T N 4.540 119.294 114.554 0.333 0.000 2.781 53 T HA 0.689 5.186 4.350 0.244 0.000 0.305 53 T C -0.755 174.111 174.700 0.277 0.000 1.001 53 T CA -0.031 62.245 62.100 0.294 0.000 0.950 53 T CB -0.035 69.123 68.868 0.482 0.000 0.955 53 T HN 0.630 nan 8.240 nan 0.000 0.471 54 F N -0.293 119.760 119.950 0.173 0.000 2.713 54 F HA 0.662 5.335 4.527 0.243 0.000 0.311 54 F C -1.047 174.796 175.800 0.072 0.000 1.141 54 F CA -1.760 56.305 58.000 0.109 0.000 0.939 54 F CB 0.678 39.734 39.000 0.094 0.000 1.325 54 F HN 0.120 nan 8.300 nan 0.000 0.453 55 D N 0.954 121.561 120.400 0.346 0.000 2.350 55 D HA 0.453 5.239 4.640 0.244 0.000 0.249 55 D C -0.841 175.628 176.300 0.282 0.000 1.119 55 D CA 0.051 54.185 54.000 0.224 0.000 0.886 55 D CB 0.863 41.760 40.800 0.161 0.000 1.195 55 D HN 0.572 nan 8.370 nan 0.000 0.437 56 R N 2.294 122.905 120.500 0.185 0.000 2.494 56 R HA 0.567 5.053 4.340 0.244 0.000 0.305 56 R C -0.986 175.316 176.300 0.002 0.000 0.959 56 R CA -0.732 55.446 56.100 0.129 0.000 0.864 56 R CB 1.162 31.518 30.300 0.093 0.000 1.159 56 R HN 0.255 nan 8.270 nan 0.000 0.446 57 L N 1.945 123.155 121.223 -0.021 0.000 2.346 57 L HA 0.509 4.995 4.340 0.244 0.000 0.276 57 L C -0.636 176.177 176.870 -0.095 0.000 1.006 57 L CA -0.292 54.494 54.840 -0.090 0.000 0.817 57 L CB 1.851 43.881 42.059 -0.047 0.000 1.272 57 L HN 0.573 nan 8.230 nan 0.000 0.421 58 Q N 1.739 121.457 119.800 -0.137 0.000 2.304 58 Q HA 0.691 5.177 4.340 0.244 0.000 0.270 58 Q C -1.772 174.159 176.000 -0.115 0.000 1.035 58 Q CA -0.455 55.280 55.803 -0.114 0.000 0.781 58 Q CB 2.325 30.978 28.738 -0.143 0.000 1.261 58 Q HN 0.442 nan 8.270 nan 0.000 0.444 59 V N 5.511 125.373 119.914 -0.087 0.000 2.384 59 V HA 0.453 4.719 4.120 0.244 0.000 0.287 59 V C -0.564 175.503 176.094 -0.045 0.000 1.020 59 V CA -0.592 61.661 62.300 -0.079 0.000 0.850 59 V CB 1.384 33.161 31.823 -0.076 0.000 0.987 59 V HN 0.703 nan 8.190 nan 0.000 0.436 60 L N 5.663 126.830 121.223 -0.093 0.000 2.325 60 L HA 0.600 5.086 4.340 0.244 0.000 0.281 60 L C -0.295 176.571 176.870 -0.007 0.000 1.004 60 L CA -0.590 54.163 54.840 -0.145 0.000 0.823 60 L CB 1.737 43.544 42.059 -0.420 0.000 1.236 60 L HN 0.722 nan 8.230 nan 0.000 0.415 61 D N 0.620 121.095 120.400 0.125 0.000 2.588 61 D HA 0.134 4.920 4.640 0.244 0.000 0.268 61 D C 0.313 176.682 176.300 0.115 0.000 1.176 61 D CA -0.578 53.485 54.000 0.105 0.000 1.080 61 D CB 0.885 41.754 40.800 0.114 0.000 1.186 61 D HN 0.309 nan 8.370 nan 0.000 0.619 62 D N -1.214 119.195 120.400 0.016 0.000 2.144 62 D HA -0.152 4.634 4.640 0.244 0.000 0.199 62 D C 1.749 178.055 176.300 0.009 0.000 0.984 62 D CA 1.076 55.060 54.000 -0.028 0.000 0.834 62 D CB -0.064 40.667 40.800 -0.115 0.000 0.955 62 D HN 0.410 nan 8.370 nan 0.000 0.465 63 H N -0.214 118.921 119.070 0.109 0.000 2.353 63 H HA -0.147 4.555 4.556 0.244 0.000 0.300 63 H C 2.008 177.378 175.328 0.069 0.000 1.090 63 H CA 0.923 57.026 56.048 0.091 0.000 1.327 63 H CB -0.690 29.150 29.762 0.130 0.000 1.383 63 H HN 0.323 nan 8.280 nan 0.000 0.508 64 Y N 1.897 122.245 120.300 0.080 0.000 2.097 64 Y HA -0.253 4.444 4.550 0.245 0.000 0.282 64 Y C 2.726 178.580 175.900 -0.077 0.000 1.152 64 Y CA 1.776 59.803 58.100 -0.122 0.000 1.136 64 Y CB -0.072 38.230 38.460 -0.263 0.000 0.975 64 Y HN -0.034 nan 8.280 nan 0.000 0.498 65 R N 0.060 120.646 120.500 0.143 0.000 2.120 65 R HA -0.149 4.338 4.340 0.244 0.000 0.234 65 R C 1.722 178.001 176.300 -0.034 0.000 1.123 65 R CA 1.355 57.476 56.100 0.035 0.000 0.975 65 R CB -0.312 30.039 30.300 0.086 0.000 0.866 65 R HN 0.428 nan 8.270 nan 0.000 0.446 66 D N 0.158 120.556 120.400 -0.003 0.000 2.084 66 D HA -0.133 4.654 4.640 0.244 0.000 0.194 66 D C 1.971 178.251 176.300 -0.033 0.000 0.990 66 D CA 1.121 55.121 54.000 -0.001 0.000 0.826 66 D CB -0.303 40.527 40.800 0.049 0.000 0.971 66 D HN -0.027 nan 8.370 nan 0.000 0.453 67 V N 1.023 120.896 119.914 -0.069 0.000 2.332 67 V HA -0.219 4.047 4.120 0.244 0.000 0.248 67 V C 2.462 178.482 176.094 -0.123 0.000 1.055 67 V CA 1.201 63.441 62.300 -0.099 0.000 1.038 67 V CB -0.487 31.239 31.823 -0.162 0.000 0.651 67 V HN 0.142 nan 8.190 nan 0.000 0.450 68 L N 0.552 121.641 121.223 -0.223 0.000 2.046 68 L HA -0.162 4.325 4.340 0.244 0.000 0.208 68 L C 2.433 179.237 176.870 -0.110 0.000 1.077 68 L CA 2.349 57.061 54.840 -0.213 0.000 0.747 68 L CB -0.835 41.033 42.059 -0.318 0.000 0.896 68 L HN 0.302 nan 8.230 nan 0.000 0.432 69 K N -0.424 119.928 120.400 -0.080 0.000 2.063 69 K HA -0.244 4.222 4.320 0.244 0.000 0.208 69 K C 1.996 178.577 176.600 -0.031 0.000 1.048 69 K CA 1.978 58.238 56.287 -0.044 0.000 0.928 69 K CB -0.159 32.324 32.500 -0.028 0.000 0.713 69 K HN 0.481 nan 8.250 nan 0.000 0.442 70 E N 0.115 120.300 120.200 -0.024 0.000 2.051 70 E HA -0.198 4.298 4.350 0.244 0.000 0.192 70 E C 2.065 178.663 176.600 -0.004 0.000 0.991 70 E CA 1.882 58.279 56.400 -0.004 0.000 0.799 70 E CB -0.050 29.658 29.700 0.014 0.000 0.748 70 E HN 0.349 nan 8.360 nan 0.000 0.449 71 M N 0.425 120.019 119.600 -0.008 0.000 2.080 71 M HA -0.210 4.416 4.480 0.244 0.000 0.260 71 M C 2.122 178.397 176.300 -0.043 0.000 1.068 71 M CA 1.583 56.871 55.300 -0.020 0.000 1.109 71 M CB -0.217 32.371 32.600 -0.021 0.000 1.342 71 M HN -0.043 nan 8.290 nan 0.000 0.405 72 K N 0.311 120.683 120.400 -0.047 0.000 2.097 72 K HA -0.088 4.378 4.320 0.244 0.000 0.206 72 K C 2.141 178.723 176.600 -0.029 0.000 1.049 72 K CA 1.363 57.625 56.287 -0.042 0.000 0.933 72 K CB -0.351 32.124 32.500 -0.042 0.000 0.717 72 K HN 0.306 nan 8.250 nan 0.000 0.442 73 A N 2.452 125.257 122.820 -0.024 0.000 1.865 73 A HA -0.229 4.238 4.320 0.244 0.000 0.217 73 A C 1.978 179.550 177.584 -0.019 0.000 1.191 73 A CA 1.661 53.688 52.037 -0.017 0.000 0.623 73 A CB -0.328 18.665 19.000 -0.011 0.000 0.826 73 A HN 0.169 nan 8.150 nan 0.000 0.444 74 K N -0.413 119.972 120.400 -0.025 0.000 2.057 74 K HA -0.081 4.385 4.320 0.244 0.000 0.207 74 K C 2.291 178.866 176.600 -0.042 0.000 1.049 74 K CA 1.174 57.440 56.287 -0.035 0.000 0.931 74 K CB -0.502 31.969 32.500 -0.048 0.000 0.714 74 K HN 0.451 nan 8.250 nan 0.000 0.440 75 A N 1.442 124.236 122.820 -0.044 0.000 1.978 75 A HA -0.152 4.314 4.320 0.244 0.000 0.220 75 A C 2.246 179.818 177.584 -0.020 0.000 1.170 75 A CA 1.775 53.791 52.037 -0.036 0.000 0.636 75 A CB -0.500 18.481 19.000 -0.032 0.000 0.810 75 A HN 0.193 nan 8.150 nan 0.000 0.448 76 S N -0.575 115.115 115.700 -0.017 0.000 2.447 76 S HA -0.108 4.508 4.470 0.244 0.000 0.233 76 S C 2.014 176.609 174.600 -0.009 0.000 1.006 76 S CA 1.642 59.837 58.200 -0.009 0.000 0.957 76 S CB -0.458 62.737 63.200 -0.008 0.000 0.773 76 S HN 0.920 nan 8.310 nan 0.000 0.507 77 T N -0.801 113.744 114.554 -0.015 0.000 3.113 77 T HA 0.163 4.659 4.350 0.244 0.000 0.256 77 T C 0.506 175.195 174.700 -0.017 0.000 1.131 77 T CA -0.036 62.055 62.100 -0.015 0.000 1.074 77 T CB -0.263 68.594 68.868 -0.018 0.000 0.944 77 T HN 0.014 nan 8.240 nan 0.000 0.516 78 V N 2.351 122.254 119.914 -0.019 0.000 2.488 78 V HA 0.343 4.609 4.120 0.244 0.000 0.277 78 V C 0.197 176.286 176.094 -0.008 0.000 1.046 78 V CA -0.750 61.538 62.300 -0.021 0.000 0.986 78 V CB 1.018 32.822 31.823 -0.031 0.000 0.989 78 V HN 0.415 nan 8.190 nan 0.000 0.475 79 K N 4.131 124.526 120.400 -0.008 0.000 2.235 79 K HA 0.775 5.241 4.320 0.244 0.000 0.266 79 K C -0.689 175.911 176.600 0.000 0.000 0.980 79 K CA -0.423 55.864 56.287 0.001 0.000 0.849 79 K CB 1.522 34.023 32.500 0.002 0.000 1.098 79 K HN 0.805 nan 8.250 nan 0.000 0.445 80 A N 4.077 126.902 122.820 0.008 0.000 2.414 80 A HA 0.577 5.043 4.320 0.244 0.000 0.306 80 A C -1.328 176.270 177.584 0.024 0.000 1.054 80 A CA -0.943 51.100 52.037 0.010 0.000 0.724 80 A CB 1.385 20.385 19.000 0.001 0.000 1.267 80 A HN 0.607 nan 8.150 nan 0.000 0.418 81 K N 0.842 121.260 120.400 0.029 0.000 2.156 81 K HA 0.520 4.986 4.320 0.244 0.000 0.250 81 K C -0.938 175.688 176.600 0.044 0.000 0.955 81 K CA -0.887 55.421 56.287 0.034 0.000 0.855 81 K CB 1.843 34.359 32.500 0.026 0.000 1.101 81 K HN 0.529 nan 8.250 nan 0.000 0.434 82 L N 2.351 123.597 121.223 0.038 0.000 2.380 82 L HA 0.159 4.645 4.340 0.244 0.000 0.273 82 L C -0.488 176.366 176.870 -0.027 0.000 1.138 82 L CA -0.277 54.576 54.840 0.022 0.000 0.832 82 L CB 0.167 42.241 42.059 0.025 0.000 1.124 82 L HN 0.342 nan 8.230 nan 0.000 0.454 83 L N 3.057 124.244 121.223 -0.060 0.000 2.350 83 L HA 0.369 4.855 4.340 0.244 0.000 0.275 83 L C 0.615 177.368 176.870 -0.196 0.000 1.099 83 L CA 0.143 54.923 54.840 -0.100 0.000 0.808 83 L CB 1.152 43.158 42.059 -0.088 0.000 1.149 83 L HN 0.817 nan 8.230 nan 0.000 0.442 84 S N 1.435 117.036 115.700 -0.164 0.000 2.584 84 S HA 0.155 4.771 4.470 0.244 0.000 0.270 84 S C 1.378 175.834 174.600 -0.240 0.000 1.346 84 S CA -0.650 57.435 58.200 -0.191 0.000 1.018 84 S CB 0.664 63.791 63.200 -0.122 0.000 0.899 84 S HN 0.337 nan 8.310 nan 0.000 0.542 85 V N 1.962 121.706 119.914 -0.283 0.000 2.324 85 V HA -0.199 4.067 4.120 0.244 0.000 0.250 85 V C 2.633 178.614 176.094 -0.187 0.000 1.060 85 V CA 2.486 64.608 62.300 -0.296 0.000 1.042 85 V CB -1.399 30.198 31.823 -0.377 0.000 0.650 85 V HN 0.882 nan 8.190 nan 0.000 0.450 86 E N 0.124 120.243 120.200 -0.136 0.000 2.058 86 E HA -0.219 4.277 4.350 0.244 0.000 0.194 86 E C 2.211 178.746 176.600 -0.109 0.000 0.997 86 E CA 1.512 57.851 56.400 -0.102 0.000 0.801 86 E CB -0.295 29.361 29.700 -0.073 0.000 0.746 86 E HN 0.673 nan 8.360 nan 0.000 0.450 87 E N -0.007 120.120 120.200 -0.122 0.000 2.110 87 E HA -0.162 4.334 4.350 0.244 0.000 0.193 87 E C 1.996 178.491 176.600 -0.174 0.000 0.988 87 E CA 0.976 57.296 56.400 -0.133 0.000 0.804 87 E CB -0.132 29.494 29.700 -0.123 0.000 0.745 87 E HN 0.289 nan 8.360 nan 0.000 0.458 88 A N 0.470 123.183 122.820 -0.179 0.000 1.898 88 A HA -0.171 4.295 4.320 0.244 0.000 0.216 88 A C 2.378 179.871 177.584 -0.152 0.000 1.181 88 A CA 1.016 52.941 52.037 -0.186 0.000 0.620 88 A CB -0.762 18.135 19.000 -0.171 0.000 0.819 88 A HN 0.366 nan 8.150 nan 0.000 0.442 89 C N -0.499 118.725 119.300 -0.128 0.000 2.413 89 C HA -0.080 4.526 4.460 0.244 0.000 0.277 89 C C 2.567 177.504 174.990 -0.089 0.000 1.265 89 C CA 1.395 60.355 59.018 -0.096 0.000 1.752 89 C CB -1.059 26.628 27.740 -0.088 0.000 1.998 89 C HN 0.588 nan 8.230 nan 0.000 0.489 90 K N 0.255 120.599 120.400 -0.093 0.000 2.432 90 K HA 0.082 4.548 4.320 0.244 0.000 0.196 90 K C 1.382 177.953 176.600 -0.049 0.000 1.038 90 K CA 0.622 56.873 56.287 -0.061 0.000 0.986 90 K CB -0.060 32.405 32.500 -0.058 0.000 0.782 90 K HN 0.519 nan 8.250 nan 0.000 0.485 91 L N 0.597 121.745 121.223 -0.126 0.000 2.558 91 L HA 0.013 4.500 4.340 0.244 0.000 0.225 91 L C 0.309 177.115 176.870 -0.108 0.000 1.128 91 L CA 0.226 54.964 54.840 -0.170 0.000 0.868 91 L CB 0.065 41.905 42.059 -0.365 0.000 1.006 91 L HN -0.027 nan 8.230 nan 0.000 0.454 92 T N 1.713 116.212 114.554 -0.092 0.000 2.814 92 T HA 0.200 4.697 4.350 0.244 0.000 0.297 92 T C -2.296 172.288 174.700 -0.193 0.000 0.956 92 T CA -1.107 60.927 62.100 -0.110 0.000 1.123 92 T CB 0.889 69.703 68.868 -0.089 0.000 0.902 92 T HN -0.128 nan 8.240 nan 0.000 0.528 93 P HA 0.117 nan 4.420 nan 0.000 0.269 93 P C -1.648 175.348 177.300 -0.507 0.000 1.209 93 P CA -1.462 61.372 63.100 -0.442 0.000 0.776 93 P CB 0.170 31.746 31.700 -0.207 0.000 0.876 94 P HA -0.151 nan 4.420 nan 0.000 0.221 94 P C 0.623 177.590 177.300 -0.555 0.000 1.150 94 P CA 1.815 64.537 63.100 -0.630 0.000 0.800 94 P CB -0.037 31.210 31.700 -0.755 0.000 0.787 95 H N -1.380 117.571 119.070 -0.199 0.000 2.520 95 H HA 0.241 4.942 4.556 0.243 0.000 0.284 95 H C 0.591 175.840 175.328 -0.131 0.000 1.037 95 H CA -0.244 55.724 56.048 -0.133 0.000 1.168 95 H CB 0.077 29.776 29.762 -0.105 0.000 1.497 95 H HN 0.088 nan 8.280 nan 0.000 0.547 96 S N 1.151 116.799 115.700 -0.087 0.000 2.568 96 S HA 0.281 4.897 4.470 0.244 0.000 0.282 96 S C 0.642 175.188 174.600 -0.091 0.000 1.338 96 S CA -0.512 57.623 58.200 -0.109 0.000 1.045 96 S CB 0.348 63.478 63.200 -0.117 0.000 0.873 96 S HN 0.498 nan 8.310 nan 0.000 0.516 97 A N 5.073 127.814 122.820 -0.133 0.000 2.546 97 A HA 0.208 4.675 4.320 0.244 0.000 0.243 97 A C 0.653 178.219 177.584 -0.029 0.000 1.063 97 A CA -0.143 51.848 52.037 -0.077 0.000 0.757 97 A CB -0.175 18.761 19.000 -0.106 0.000 0.991 97 A HN 0.870 nan 8.150 nan 0.000 0.503 98 K N 2.281 122.663 120.400 -0.030 0.000 2.440 98 K HA 0.192 4.658 4.320 0.244 0.000 0.270 98 K C 0.288 176.813 176.600 -0.125 0.000 0.980 98 K CA 0.217 56.457 56.287 -0.078 0.000 0.953 98 K CB 0.313 32.770 32.500 -0.071 0.000 0.925 98 K HN 0.454 nan 8.250 nan 0.000 0.497 99 S N 0.747 116.254 115.700 -0.321 0.000 2.564 99 S HA 0.048 4.664 4.470 0.244 0.000 0.278 99 S C 0.683 175.105 174.600 -0.296 0.000 1.333 99 S CA -0.488 57.483 58.200 -0.383 0.000 1.048 99 S CB 0.579 63.158 63.200 -1.035 0.000 0.900 99 S HN 0.664 nan 8.310 nan 0.000 0.505 100 K N 2.954 123.198 120.400 -0.260 0.000 2.442 100 K HA -0.078 4.389 4.320 0.244 0.000 0.199 100 K C 0.099 176.307 176.600 -0.654 0.000 1.044 100 K CA 1.265 57.275 56.287 -0.462 0.000 0.941 100 K CB -0.202 31.920 32.500 -0.629 0.000 0.759 100 K HN 0.648 nan 8.250 nan 0.000 0.472 101 F N -0.020 119.766 119.950 -0.275 0.000 2.668 101 F HA 0.238 4.911 4.527 0.243 0.000 0.297 101 F C 1.106 176.829 175.800 -0.129 0.000 1.124 101 F CA -0.191 57.660 58.000 -0.248 0.000 1.353 101 F CB 0.826 39.529 39.000 -0.496 0.000 0.992 101 F HN 0.058 nan 8.300 nan 0.000 0.524 102 G N 0.494 109.262 108.800 -0.053 0.000 2.140 102 G HA2 -0.267 3.839 3.960 0.244 0.000 0.211 102 G HA3 -0.267 3.839 3.960 0.244 0.000 0.211 102 G C -0.390 174.595 174.900 0.142 0.000 1.013 102 G CA 0.055 45.176 45.100 0.036 0.000 0.705 102 G HN 0.544 nan 8.290 nan 0.000 0.508 103 Y N -2.519 117.782 120.300 0.002 0.000 2.638 103 Y HA 0.797 5.492 4.550 0.243 0.000 0.335 103 Y C 0.341 176.249 175.900 0.012 0.000 1.155 103 Y CA -1.012 57.092 58.100 0.008 0.000 1.046 103 Y CB 0.691 39.160 38.460 0.015 0.000 1.303 103 Y HN 0.723 nan 8.280 nan 0.000 0.460 104 G N -0.244 108.642 108.800 0.144 0.000 3.140 104 G HA2 0.547 4.654 3.960 0.244 0.000 0.271 104 G HA3 0.547 4.654 3.960 0.244 0.000 0.271 104 G C 0.076 175.036 174.900 0.100 0.000 1.370 104 G CA -0.748 44.375 45.100 0.037 0.000 1.014 104 G HN 1.177 nan 8.290 nan 0.000 0.541 105 A N -0.379 122.449 122.820 0.012 0.000 1.902 105 A HA -0.008 4.458 4.320 0.244 0.000 0.217 105 A C 2.135 179.689 177.584 -0.050 0.000 1.181 105 A CA 2.226 54.247 52.037 -0.027 0.000 0.623 105 A CB -0.527 18.412 19.000 -0.101 0.000 0.818 105 A HN 0.617 nan 8.150 nan 0.000 0.443 106 K N -0.161 120.204 120.400 -0.059 0.000 2.032 106 K HA -0.232 4.234 4.320 0.244 0.000 0.209 106 K C 1.393 177.981 176.600 -0.021 0.000 1.048 106 K CA 1.899 58.149 56.287 -0.062 0.000 0.927 106 K CB -0.337 32.130 32.500 -0.054 0.000 0.712 106 K HN 0.517 nan 8.250 nan 0.000 0.441 107 D N 0.318 120.736 120.400 0.031 0.000 2.097 107 D HA -0.155 4.632 4.640 0.244 0.000 0.195 107 D C 2.062 178.370 176.300 0.013 0.000 0.989 107 D CA 1.316 55.342 54.000 0.043 0.000 0.827 107 D CB -0.162 40.709 40.800 0.118 0.000 0.966 107 D HN 0.092 nan 8.370 nan 0.000 0.456 108 V N 1.589 121.535 119.914 0.053 0.000 2.261 108 V HA -0.244 4.022 4.120 0.244 0.000 0.246 108 V C 2.540 178.613 176.094 -0.036 0.000 1.047 108 V CA 1.601 63.907 62.300 0.010 0.000 1.015 108 V CB -0.420 31.447 31.823 0.073 0.000 0.642 108 V HN 0.138 nan 8.190 nan 0.000 0.446 109 R N 0.280 120.751 120.500 -0.049 0.000 2.127 109 R HA -0.134 4.352 4.340 0.244 0.000 0.238 109 R C 1.921 178.189 176.300 -0.054 0.000 1.134 109 R CA 1.457 57.515 56.100 -0.069 0.000 0.975 109 R CB -0.422 29.811 30.300 -0.110 0.000 0.865 109 R HN 0.527 nan 8.270 nan 0.000 0.447 110 N N 0.597 119.271 118.700 -0.045 0.000 2.494 110 N HA 0.004 4.891 4.740 0.244 0.000 0.182 110 N C 0.485 175.972 175.510 -0.038 0.000 1.076 110 N CA 0.434 53.462 53.050 -0.037 0.000 0.908 110 N CB 0.126 38.595 38.487 -0.029 0.000 0.967 110 N HN 0.112 nan 8.380 nan 0.000 0.449 111 L N 0.419 121.614 121.223 -0.046 0.000 3.898 111 L HA -0.230 4.256 4.340 0.244 0.000 0.407 111 L C 0.244 177.084 176.870 -0.051 0.000 1.207 111 L CA -0.000 54.809 54.840 -0.052 0.000 0.931 111 L CB -2.351 39.681 42.059 -0.045 0.000 2.014 111 L HN 0.158 nan 8.230 nan 0.000 0.858 112 S N -1.373 114.294 115.700 -0.055 0.000 2.580 112 S HA 0.254 4.870 4.470 0.244 0.000 0.266 112 S C 1.430 175.989 174.600 -0.068 0.000 1.354 112 S CA 0.001 58.170 58.200 -0.052 0.000 1.008 112 S CB 1.619 64.794 63.200 -0.041 0.000 0.898 112 S HN 0.518 nan 8.310 nan 0.000 0.555 113 S N 0.967 116.637 115.700 -0.050 0.000 2.436 113 S HA -0.070 4.546 4.470 0.244 0.000 0.228 113 S C 1.701 176.266 174.600 -0.058 0.000 1.014 113 S CA 0.762 58.935 58.200 -0.045 0.000 0.950 113 S CB -0.535 62.648 63.200 -0.029 0.000 0.784 113 S HN 0.844 nan 8.310 nan 0.000 0.504 114 K N 1.470 121.829 120.400 -0.068 0.000 2.025 114 K HA 0.116 4.582 4.320 0.244 0.000 0.207 114 K C 2.269 178.726 176.600 -0.238 0.000 1.049 114 K CA 1.167 57.409 56.287 -0.076 0.000 0.933 114 K CB -0.730 31.761 32.500 -0.015 0.000 0.714 114 K HN 0.405 nan 8.250 nan 0.000 0.438 115 A N 0.607 123.168 122.820 -0.432 0.000 1.845 115 A HA -0.116 4.350 4.320 0.244 0.000 0.215 115 A C 2.292 179.608 177.584 -0.446 0.000 1.195 115 A CA 1.815 53.306 52.037 -0.909 0.000 0.616 115 A CB -0.973 17.642 19.000 -0.642 0.000 0.832 115 A HN 0.157 nan 8.150 nan 0.000 0.443 116 V N 1.199 120.985 119.914 -0.212 0.000 2.282 116 V HA -0.343 3.923 4.120 0.244 0.000 0.249 116 V C 2.293 178.425 176.094 0.064 0.000 1.057 116 V CA 2.342 64.601 62.300 -0.068 0.000 1.032 116 V CB -1.113 30.703 31.823 -0.011 0.000 0.645 116 V HN 0.610 nan 8.190 nan 0.000 0.447 117 N N -1.234 117.486 118.700 0.034 0.000 2.149 117 N HA -0.235 4.651 4.740 0.244 0.000 0.188 117 N C 1.935 177.491 175.510 0.076 0.000 1.019 117 N CA 1.469 54.558 53.050 0.065 0.000 0.857 117 N CB -0.262 38.236 38.487 0.017 0.000 0.997 117 N HN 0.654 nan 8.380 nan 0.000 0.426 118 H N 1.392 120.418 119.070 -0.072 0.000 2.326 118 H HA -0.003 4.699 4.556 0.243 0.000 0.301 118 H C 2.229 177.540 175.328 -0.028 0.000 1.081 118 H CA 0.942 56.960 56.048 -0.049 0.000 1.334 118 H CB 0.057 29.809 29.762 -0.016 0.000 1.385 118 H HN 0.137 nan 8.280 nan 0.000 0.504 119 I N 0.481 120.983 120.570 -0.113 0.000 2.151 119 I HA -0.338 3.979 4.170 0.244 0.000 0.243 119 I C 2.397 178.428 176.117 -0.143 0.000 1.080 119 I CA 1.702 62.914 61.300 -0.146 0.000 1.339 119 I CB -0.436 37.482 38.000 -0.137 0.000 1.039 119 I HN 0.344 nan 8.210 nan 0.000 0.409 120 H N -0.062 118.964 119.070 -0.074 0.000 2.390 120 H HA -0.189 4.514 4.556 0.245 0.000 0.298 120 H C 2.516 177.844 175.328 0.000 0.000 1.106 120 H CA 2.034 58.071 56.048 -0.018 0.000 1.297 120 H CB -0.088 29.653 29.762 -0.036 0.000 1.375 120 H HN 0.418 nan 8.280 nan 0.000 0.509 121 S N -0.321 115.394 115.700 0.024 0.000 2.406 121 S HA -0.101 4.516 4.470 0.244 0.000 0.228 121 S C 2.258 176.794 174.600 -0.107 0.000 1.020 121 S CA 0.995 59.169 58.200 -0.043 0.000 0.965 121 S CB -0.579 62.575 63.200 -0.076 0.000 0.798 121 S HN 0.164 nan 8.310 nan 0.000 0.488 122 V N 0.991 120.776 119.914 -0.214 0.000 2.295 122 V HA -0.130 4.136 4.120 0.244 0.000 0.246 122 V C 2.245 178.322 176.094 -0.028 0.000 1.049 122 V CA 1.824 64.013 62.300 -0.185 0.000 1.024 122 V CB -1.076 30.598 31.823 -0.249 0.000 0.648 122 V HN 0.695 nan 8.190 nan 0.000 0.447 123 W N 1.358 122.573 121.300 -0.141 0.000 2.332 123 W HA -0.278 4.527 4.660 0.243 0.000 0.321 123 W C 2.599 179.081 176.519 -0.061 0.000 1.219 123 W CA 2.484 59.773 57.345 -0.093 0.000 1.277 123 W CB -0.257 29.145 29.460 -0.098 0.000 1.161 123 W HN 0.218 nan 8.180 nan 0.000 0.476 124 K N 0.468 120.929 120.400 0.101 0.000 2.074 124 K HA -0.293 4.173 4.320 0.244 0.000 0.209 124 K C 1.760 178.304 176.600 -0.092 0.000 1.048 124 K CA 2.376 58.663 56.287 0.000 0.000 0.926 124 K CB -0.616 31.921 32.500 0.063 0.000 0.713 124 K HN 0.074 nan 8.250 nan 0.000 0.444 125 D N 0.134 120.482 120.400 -0.088 0.000 2.117 125 D HA -0.155 4.631 4.640 0.244 0.000 0.197 125 D C 1.945 178.157 176.300 -0.147 0.000 0.987 125 D CA 1.129 55.068 54.000 -0.102 0.000 0.829 125 D CB 0.020 40.766 40.800 -0.091 0.000 0.961 125 D HN 0.224 nan 8.370 nan 0.000 0.460 126 L N -0.027 121.070 121.223 -0.210 0.000 2.079 126 L HA -0.162 4.324 4.340 0.244 0.000 0.210 126 L C 2.506 179.189 176.870 -0.311 0.000 1.081 126 L CA 0.703 55.375 54.840 -0.279 0.000 0.752 126 L CB -0.414 41.411 42.059 -0.390 0.000 0.896 126 L HN 0.230 nan 8.230 nan 0.000 0.433 127 L N -0.800 120.209 121.223 -0.357 0.000 2.156 127 L HA -0.152 4.334 4.340 0.244 0.000 0.208 127 L C 2.286 179.059 176.870 -0.161 0.000 1.095 127 L CA 1.191 55.860 54.840 -0.286 0.000 0.770 127 L CB -0.335 41.562 42.059 -0.270 0.000 0.914 127 L HN 0.316 nan 8.230 nan 0.000 0.439 128 E N -1.217 118.905 120.200 -0.130 0.000 2.276 128 E HA -0.043 4.454 4.350 0.244 0.000 0.193 128 E C 0.245 176.800 176.600 -0.074 0.000 0.983 128 E CA 0.136 56.486 56.400 -0.083 0.000 0.861 128 E CB 0.438 30.101 29.700 -0.062 0.000 0.817 128 E HN 0.171 nan 8.360 nan 0.000 0.485 129 D N 0.410 120.757 120.400 -0.087 0.000 2.481 129 D HA 0.054 4.840 4.640 0.244 0.000 0.246 129 D C -0.041 176.209 176.300 -0.083 0.000 1.109 129 D CA -0.210 53.747 54.000 -0.071 0.000 0.845 129 D CB 1.513 42.276 40.800 -0.061 0.000 1.160 129 D HN -0.022 nan 8.370 nan 0.000 0.534 130 T N 0.279 114.793 114.554 -0.067 0.000 3.129 130 T HA 0.219 4.715 4.350 0.244 0.000 0.267 130 T C 0.980 175.650 174.700 -0.049 0.000 1.018 130 T CA -0.079 61.981 62.100 -0.067 0.000 0.903 130 T CB 0.222 69.055 68.868 -0.059 0.000 1.067 130 T HN 0.137 nan 8.240 nan 0.000 0.549 131 V N 0.224 120.114 119.914 -0.041 0.000 3.371 131 V HA 0.211 4.477 4.120 0.244 0.000 0.246 131 V C 0.928 177.012 176.094 -0.018 0.000 1.303 131 V CA 0.232 62.517 62.300 -0.025 0.000 1.156 131 V CB 0.289 32.101 31.823 -0.018 0.000 0.929 131 V HN 0.450 nan 8.190 nan 0.000 0.459 132 T N 4.011 118.552 114.554 -0.022 0.000 2.769 132 T HA 0.236 4.733 4.350 0.244 0.000 0.293 132 T C -2.460 172.235 174.700 -0.009 0.000 0.931 132 T CA -0.684 61.410 62.100 -0.009 0.000 1.139 132 T CB 0.804 69.666 68.868 -0.009 0.000 0.881 132 T HN 0.154 nan 8.240 nan 0.000 0.532 133 P HA 0.117 nan 4.420 nan 0.000 0.262 133 P C -0.192 177.099 177.300 -0.015 0.000 1.182 133 P CA -0.039 63.064 63.100 0.005 0.000 0.761 133 P CB 0.289 32.026 31.700 0.062 0.000 0.795 134 I N 2.588 123.132 120.570 -0.044 0.000 2.428 134 I HA 0.111 4.428 4.170 0.244 0.000 0.289 134 I C 0.979 177.072 176.117 -0.040 0.000 1.019 134 I CA -0.310 60.969 61.300 -0.036 0.000 1.351 134 I CB 0.577 38.545 38.000 -0.053 0.000 1.412 134 I HN 0.319 nan 8.210 nan 0.000 0.513 135 D N 4.425 124.820 120.400 -0.007 0.000 2.414 135 D HA 0.208 4.994 4.640 0.244 0.000 0.242 135 D C -0.278 175.991 176.300 -0.052 0.000 1.129 135 D CA 0.210 54.197 54.000 -0.023 0.000 0.885 135 D CB 0.795 41.603 40.800 0.013 0.000 1.198 135 D HN 0.626 nan 8.370 nan 0.000 0.437 136 T N -0.654 113.840 114.554 -0.101 0.000 2.883 136 T HA 0.617 5.113 4.350 0.244 0.000 0.296 136 T C -0.473 174.079 174.700 -0.248 0.000 1.117 136 T CA -0.932 61.071 62.100 -0.163 0.000 1.006 136 T CB 1.491 70.281 68.868 -0.130 0.000 1.191 136 T HN 0.210 nan 8.240 nan 0.000 0.508 137 T N 2.051 116.309 114.554 -0.494 0.000 2.794 137 T HA 0.595 5.091 4.350 0.244 0.000 0.280 137 T C -0.415 174.012 174.700 -0.455 0.000 0.987 137 T CA -0.595 61.177 62.100 -0.547 0.000 0.993 137 T CB 0.759 69.119 68.868 -0.847 0.000 0.939 137 T HN 0.723 nan 8.240 nan 0.000 0.449 138 I N 4.112 124.579 120.570 -0.172 0.000 2.412 138 I HA 0.564 4.880 4.170 0.244 0.000 0.296 138 I C -0.980 175.157 176.117 0.034 0.000 0.987 138 I CA -0.797 60.489 61.300 -0.024 0.000 1.180 138 I CB 0.713 38.751 38.000 0.064 0.000 1.340 138 I HN 0.416 nan 8.210 nan 0.000 0.455 139 M N 6.238 125.906 119.600 0.112 0.000 2.531 139 M HA 0.464 5.090 4.480 0.244 0.000 0.286 139 M C -0.673 175.687 176.300 0.100 0.000 1.232 139 M CA -0.584 54.789 55.300 0.123 0.000 0.877 139 M CB 1.825 34.555 32.600 0.217 0.000 1.726 139 M HN 0.598 nan 8.290 nan 0.000 0.463 140 A N 2.264 125.124 122.820 0.066 0.000 2.362 140 A HA 0.463 4.929 4.320 0.244 0.000 0.276 140 A C -0.022 177.599 177.584 0.061 0.000 1.153 140 A CA -0.398 51.673 52.037 0.056 0.000 0.813 140 A CB 0.206 19.226 19.000 0.033 0.000 1.081 140 A HN 0.743 nan 8.150 nan 0.000 0.507 141 K N 2.043 122.482 120.400 0.064 0.000 2.326 141 K HA 0.087 4.553 4.320 0.244 0.000 0.275 141 K C -0.614 175.995 176.600 0.014 0.000 1.018 141 K CA 0.157 56.468 56.287 0.039 0.000 0.962 141 K CB 0.491 33.021 32.500 0.050 0.000 0.953 141 K HN 0.764 nan 8.250 nan 0.000 0.475 142 N N 2.714 121.392 118.700 -0.036 0.000 2.462 142 N HA 0.108 4.994 4.740 0.244 0.000 0.242 142 N C -1.182 174.204 175.510 -0.206 0.000 1.010 142 N CA -0.289 52.705 53.050 -0.093 0.000 0.939 142 N CB 0.981 39.410 38.487 -0.096 0.000 1.127 142 N HN 0.390 nan 8.380 nan 0.000 0.509 143 E N 0.916 120.974 120.200 -0.236 0.000 2.317 143 E HA 0.442 4.938 4.350 0.244 0.000 0.270 143 E C -1.013 175.129 176.600 -0.763 0.000 0.885 143 E CA -0.963 55.158 56.400 -0.464 0.000 0.760 143 E CB 2.581 32.060 29.700 -0.368 0.000 1.227 143 E HN 0.093 nan 8.360 nan 0.000 0.434 144 V N 3.062 122.383 119.914 -0.989 0.000 2.427 144 V HA 0.505 4.771 4.120 0.244 0.000 0.286 144 V C -0.877 174.530 176.094 -1.144 0.000 1.034 144 V CA -0.279 61.464 62.300 -0.928 0.000 0.893 144 V CB 0.236 31.646 31.823 -0.689 0.000 0.982 144 V HN 0.501 nan 8.190 nan 0.000 0.452 145 F N 2.285 121.887 119.950 -0.580 0.000 2.664 145 F HA 0.587 5.259 4.527 0.242 0.000 0.317 145 F C 0.025 175.614 175.800 -0.352 0.000 1.108 145 F CA -0.780 56.945 58.000 -0.458 0.000 0.957 145 F CB 1.288 40.019 39.000 -0.450 0.000 1.365 145 F HN 0.512 nan 8.300 nan 0.000 0.475 146 C N 2.737 122.127 119.300 0.150 0.000 2.365 146 C HA 0.784 5.390 4.460 0.244 0.000 0.351 146 C C 0.246 175.435 174.990 0.332 0.000 1.240 146 C CA -0.688 58.457 59.018 0.212 0.000 2.062 146 C CB 0.070 27.893 27.740 0.138 0.000 2.387 146 C HN 0.779 nan 8.230 nan 0.000 0.537 147 V N 6.157 126.290 119.914 0.365 0.000 3.032 147 V HA 0.249 4.515 4.120 0.244 0.000 0.307 147 V C 0.206 176.385 176.094 0.142 0.000 1.097 147 V CA 0.606 63.066 62.300 0.266 0.000 1.191 147 V CB -0.058 31.849 31.823 0.138 0.000 0.964 147 V HN 1.318 nan 8.190 nan 0.000 0.494 155 K N 3.598 123.998 120.400 0.000 0.000 2.322 155 K HA 0.251 4.717 4.320 0.244 0.000 0.283 155 K C -1.966 174.662 176.600 0.047 0.000 1.042 155 K CA -1.522 54.747 56.287 -0.030 0.000 0.958 155 K CB 0.527 32.906 32.500 -0.201 0.000 0.984 155 K HN 0.227 nan 8.250 nan 0.000 0.473 156 P HA -0.024 nan 4.420 nan 0.000 0.269 156 P C -0.680 176.673 177.300 0.089 0.000 1.215 156 P CA -0.340 62.788 63.100 0.047 0.000 0.780 156 P CB 0.536 32.246 31.700 0.017 0.000 0.898 157 A N 3.468 126.348 122.820 0.101 0.000 2.531 157 A HA 0.029 4.495 4.320 0.244 0.000 0.236 157 A C 0.714 178.356 177.584 0.096 0.000 1.062 157 A CA 0.067 52.174 52.037 0.117 0.000 0.760 157 A CB -0.370 18.680 19.000 0.085 0.000 0.995 157 A HN 0.459 nan 8.150 nan 0.000 0.501 158 R N 0.427 121.000 120.500 0.122 0.000 2.679 158 R HA 0.339 4.826 4.340 0.244 0.000 0.269 158 R C -0.856 175.503 176.300 0.099 0.000 1.076 158 R CA -0.620 55.549 56.100 0.115 0.000 1.160 158 R CB 0.189 30.573 30.300 0.140 0.000 1.054 158 R HN 0.479 nan 8.270 nan 0.000 0.507 159 L N 2.398 123.682 121.223 0.103 0.000 2.322 159 L HA 0.430 4.917 4.340 0.244 0.000 0.279 159 L C -0.089 176.869 176.870 0.147 0.000 1.036 159 L CA -0.578 54.326 54.840 0.106 0.000 0.807 159 L CB 0.925 43.032 42.059 0.080 0.000 1.226 159 L HN 0.499 nan 8.230 nan 0.000 0.433 160 I N 2.457 123.129 120.570 0.170 0.000 2.412 160 I HA 0.598 4.914 4.170 0.244 0.000 0.296 160 I C -0.846 175.441 176.117 0.284 0.000 0.987 160 I CA -0.264 61.176 61.300 0.233 0.000 1.180 160 I CB 1.651 39.793 38.000 0.236 0.000 1.340 160 I HN 0.233 nan 8.210 nan 0.000 0.455 161 V N 8.694 128.780 119.914 0.287 0.000 2.443 161 V HA 0.535 4.801 4.120 0.244 0.000 0.293 161 V C -0.861 175.395 176.094 0.269 0.000 1.021 161 V CA -0.468 61.945 62.300 0.188 0.000 0.848 161 V CB 0.992 32.913 31.823 0.164 0.000 0.998 161 V HN 0.588 nan 8.190 nan 0.000 0.424 162 F N 5.098 125.093 119.950 0.075 0.000 2.601 162 F HA 0.965 5.639 4.527 0.245 0.000 0.309 162 F C -3.012 172.826 175.800 0.063 0.000 1.089 162 F CA -2.846 55.197 58.000 0.073 0.000 0.940 162 F CB 1.736 40.774 39.000 0.064 0.000 1.273 162 F HN 0.288 nan 8.300 nan 0.000 0.450 163 P HA 0.179 nan 4.420 nan 0.000 0.279 163 P C -1.024 176.408 177.300 0.219 0.000 1.276 163 P CA -0.156 63.016 63.100 0.121 0.000 0.801 163 P CB 1.098 32.866 31.700 0.112 0.000 1.127 164 D N -0.750 119.757 120.400 0.179 0.000 2.400 164 D HA -0.051 4.735 4.640 0.244 0.000 0.238 164 D C 1.393 177.828 176.300 0.225 0.000 1.157 164 D CA -0.285 53.852 54.000 0.229 0.000 0.889 164 D CB 0.252 41.239 40.800 0.313 0.000 1.199 164 D HN 0.075 nan 8.370 nan 0.000 0.436 165 L N 3.495 124.831 121.223 0.187 0.000 2.034 165 L HA -0.108 4.378 4.340 0.244 0.000 0.217 165 L C 2.103 179.115 176.870 0.236 0.000 1.077 165 L CA 2.643 57.580 54.840 0.162 0.000 0.769 165 L CB -1.187 40.913 42.059 0.069 0.000 0.890 165 L HN 0.694 nan 8.230 nan 0.000 0.435 166 G N -1.940 107.064 108.800 0.340 0.000 2.448 166 G HA2 -0.146 3.960 3.960 0.244 0.000 0.219 166 G HA3 -0.146 3.960 3.960 0.244 0.000 0.219 166 G C 1.493 176.484 174.900 0.151 0.000 1.127 166 G CA 0.950 46.247 45.100 0.328 0.000 0.766 166 G HN 0.381 nan 8.290 nan 0.000 0.552 167 V N 0.593 120.595 119.914 0.147 0.000 2.407 167 V HA -0.084 4.183 4.120 0.244 0.000 0.245 167 V C 2.846 179.013 176.094 0.121 0.000 1.041 167 V CA 1.489 63.851 62.300 0.103 0.000 1.040 167 V CB -0.421 31.453 31.823 0.085 0.000 0.671 167 V HN 0.301 nan 8.190 nan 0.000 0.455 168 R N 0.038 120.621 120.500 0.139 0.000 2.091 168 R HA -0.139 4.348 4.340 0.244 0.000 0.238 168 R C 2.242 178.601 176.300 0.097 0.000 1.136 168 R CA 1.548 57.724 56.100 0.126 0.000 0.959 168 R CB -0.751 29.619 30.300 0.115 0.000 0.856 168 R HN 0.415 nan 8.270 nan 0.000 0.437 169 V N 0.661 120.625 119.914 0.084 0.000 2.343 169 V HA -0.304 3.962 4.120 0.244 0.000 0.247 169 V C 2.583 178.700 176.094 0.039 0.000 1.051 169 V CA 1.600 63.920 62.300 0.033 0.000 1.036 169 V CB -0.537 31.297 31.823 0.018 0.000 0.654 169 V HN 0.457 nan 8.190 nan 0.000 0.451 170 C N -0.047 119.314 119.300 0.101 0.000 2.401 170 C HA -0.193 4.413 4.460 0.244 0.000 0.276 170 C C 2.698 177.852 174.990 0.274 0.000 1.233 170 C CA 1.267 60.425 59.018 0.234 0.000 1.753 170 C CB -1.055 26.853 27.740 0.279 0.000 2.029 170 C HN 0.630 nan 8.230 nan 0.000 0.478 171 E N 0.589 120.905 120.200 0.193 0.000 2.058 171 E HA -0.227 4.269 4.350 0.244 0.000 0.194 171 E C 2.165 178.878 176.600 0.188 0.000 0.997 171 E CA 1.239 57.764 56.400 0.209 0.000 0.801 171 E CB -0.170 29.661 29.700 0.219 0.000 0.746 171 E HN 0.635 nan 8.360 nan 0.000 0.450 172 K N 0.403 120.883 120.400 0.133 0.000 2.032 172 K HA -0.153 4.313 4.320 0.244 0.000 0.209 172 K C 2.205 178.858 176.600 0.088 0.000 1.048 172 K CA 1.500 57.851 56.287 0.107 0.000 0.927 172 K CB -0.148 32.342 32.500 -0.017 0.000 0.712 172 K HN 0.110 nan 8.250 nan 0.000 0.441 173 M N 0.171 119.782 119.600 0.018 0.000 2.065 173 M HA -0.217 4.409 4.480 0.244 0.000 0.259 173 M C 2.424 178.765 176.300 0.067 0.000 1.069 173 M CA 1.972 57.217 55.300 -0.093 0.000 1.110 173 M CB -0.345 31.995 32.600 -0.434 0.000 1.328 173 M HN 0.278 nan 8.290 nan 0.000 0.405 174 A N -0.878 122.109 122.820 0.279 0.000 1.975 174 A HA 0.061 4.528 4.320 0.244 0.000 0.215 174 A C 1.829 179.512 177.584 0.165 0.000 1.170 174 A CA 1.084 53.320 52.037 0.331 0.000 0.656 174 A CB -0.176 19.058 19.000 0.391 0.000 0.821 174 A HN 0.491 nan 8.150 nan 0.000 0.449 175 L N -3.275 118.029 121.223 0.136 0.000 2.878 175 L HA 0.189 4.675 4.340 0.244 0.000 0.253 175 L C 1.911 178.808 176.870 0.045 0.000 1.135 175 L CA 0.077 54.937 54.840 0.034 0.000 0.943 175 L CB -0.033 42.012 42.059 -0.024 0.000 1.307 175 L HN 0.450 nan 8.230 nan 0.000 0.545 176 Y N 1.503 121.813 120.300 0.016 0.000 2.114 176 Y HA -0.365 4.333 4.550 0.247 0.000 0.282 176 Y C 2.221 178.148 175.900 0.045 0.000 1.165 176 Y CA 2.327 60.451 58.100 0.041 0.000 1.148 176 Y CB 0.040 38.516 38.460 0.026 0.000 0.972 176 Y HN 0.239 nan 8.280 nan 0.000 0.504 177 D N -0.757 119.669 120.400 0.043 0.000 2.144 177 D HA -0.168 4.618 4.640 0.244 0.000 0.199 177 D C 2.192 178.424 176.300 -0.114 0.000 0.984 177 D CA 1.445 55.417 54.000 -0.045 0.000 0.834 177 D CB -0.229 40.596 40.800 0.041 0.000 0.955 177 D HN 0.274 nan 8.370 nan 0.000 0.465 178 V N 0.393 120.245 119.914 -0.104 0.000 2.261 178 V HA -0.219 4.048 4.120 0.244 0.000 0.246 178 V C 2.706 178.685 176.094 -0.193 0.000 1.047 178 V CA 1.807 64.025 62.300 -0.136 0.000 1.015 178 V CB -0.640 31.079 31.823 -0.173 0.000 0.642 178 V HN 0.332 nan 8.190 nan 0.000 0.446 179 V N -2.308 117.467 119.914 -0.232 0.000 2.759 179 V HA -0.124 4.142 4.120 0.244 0.000 0.256 179 V C 2.048 177.981 176.094 -0.268 0.000 1.080 179 V CA 2.164 64.316 62.300 -0.246 0.000 1.101 179 V CB -0.588 31.106 31.823 -0.215 0.000 0.698 179 V HN 0.462 nan 8.190 nan 0.000 0.477 180 S N 0.050 115.588 115.700 -0.270 0.000 2.470 180 S HA 0.011 4.627 4.470 0.244 0.000 0.225 180 S C 1.811 176.318 174.600 -0.154 0.000 1.006 180 S CA 1.389 59.455 58.200 -0.223 0.000 0.934 180 S CB 0.041 63.054 63.200 -0.312 0.000 0.778 180 S HN 0.792 nan 8.310 nan 0.000 0.517 181 T N 1.375 115.830 114.554 -0.164 0.000 3.098 181 T HA 0.280 4.776 4.350 0.244 0.000 0.246 181 T C 1.655 176.252 174.700 -0.171 0.000 0.983 181 T CA -0.175 61.846 62.100 -0.130 0.000 1.094 181 T CB -0.271 68.543 68.868 -0.091 0.000 1.035 181 T HN 0.174 nan 8.240 nan 0.000 0.456 182 L N 2.053 123.170 121.223 -0.176 0.000 2.012 182 L HA -0.030 4.457 4.340 0.244 0.000 0.210 182 L C -1.027 175.671 176.870 -0.286 0.000 1.073 182 L CA 1.686 56.422 54.840 -0.172 0.000 0.748 182 L CB -0.887 41.116 42.059 -0.093 0.000 0.891 182 L HN 0.158 nan 8.230 nan 0.000 0.431 183 P HA -0.203 nan 4.420 nan 0.000 0.217 183 P C 1.365 178.213 177.300 -0.753 0.000 1.150 183 P CA 1.119 63.785 63.100 -0.724 0.000 0.832 183 P CB -0.152 30.783 31.700 -1.274 0.000 0.787 184 Q N 0.124 119.547 119.800 -0.629 0.000 2.119 184 Q HA -0.102 4.385 4.340 0.244 0.000 0.201 184 Q C 1.896 177.766 176.000 -0.217 0.000 0.972 184 Q CA 1.492 57.115 55.803 -0.300 0.000 0.847 184 Q CB -0.658 28.009 28.738 -0.117 0.000 0.903 184 Q HN 0.086 nan 8.270 nan 0.000 0.433 185 V N 0.075 119.865 119.914 -0.207 0.000 2.379 185 V HA -0.186 4.080 4.120 0.244 0.000 0.245 185 V C 2.468 178.470 176.094 -0.153 0.000 1.044 185 V CA 1.321 63.536 62.300 -0.142 0.000 1.036 185 V CB -0.321 31.434 31.823 -0.114 0.000 0.664 185 V HN 0.133 nan 8.190 nan 0.000 0.453 186 V N -0.751 119.036 119.914 -0.211 0.000 2.488 186 V HA -0.143 4.123 4.120 0.244 0.000 0.246 186 V C 2.024 177.937 176.094 -0.302 0.000 1.046 186 V CA 2.014 64.184 62.300 -0.218 0.000 1.053 186 V CB -0.286 31.396 31.823 -0.236 0.000 0.679 186 V HN 0.472 nan 8.190 nan 0.000 0.458 187 M N -1.405 117.954 119.600 -0.402 0.000 2.414 187 M HA 0.355 4.981 4.480 0.244 0.000 0.251 187 M C 1.456 177.627 176.300 -0.214 0.000 1.116 187 M CA 0.743 55.730 55.300 -0.521 0.000 1.056 187 M CB 0.456 32.629 32.600 -0.711 0.000 1.388 187 M HN 0.437 nan 8.290 nan 0.000 0.487 188 G N 1.678 110.389 108.800 -0.148 0.000 2.634 188 G HA2 -0.405 3.701 3.960 0.244 0.000 0.309 188 G HA3 -0.405 3.701 3.960 0.244 0.000 0.309 188 G C 0.872 175.726 174.900 -0.076 0.000 1.265 188 G CA 0.941 45.997 45.100 -0.074 0.000 0.998 188 G HN 0.526 nan 8.290 nan 0.000 0.551 189 S N -0.705 114.973 115.700 -0.036 0.000 2.469 189 S HA 0.031 4.647 4.470 0.244 0.000 0.238 189 S C 2.230 176.667 174.600 -0.272 0.000 0.998 189 S CA 2.021 60.147 58.200 -0.123 0.000 0.957 189 S CB -0.196 63.020 63.200 0.025 0.000 0.764 189 S HN 1.067 nan 8.310 nan 0.000 0.514 190 S N 0.249 115.916 115.700 -0.056 0.000 2.515 190 S HA 0.086 4.702 4.470 0.244 0.000 0.231 190 S C 0.247 174.841 174.600 -0.010 0.000 0.987 190 S CA 0.047 58.269 58.200 0.037 0.000 0.936 190 S CB -0.440 62.901 63.200 0.234 0.000 0.766 190 S HN 0.711 nan 8.310 nan 0.000 0.528 191 Y N 2.988 123.140 120.300 -0.247 0.000 2.539 191 Y HA 0.473 5.166 4.550 0.237 0.000 0.352 191 Y C 1.257 176.936 175.900 -0.368 0.000 1.004 191 Y CA -1.487 56.443 58.100 -0.283 0.000 1.278 191 Y CB -0.032 38.259 38.460 -0.282 0.000 1.136 191 Y HN 0.050 nan 8.280 nan 0.000 0.528 192 G N 4.515 112.907 108.800 -0.680 0.000 2.432 192 G HA2 -0.280 3.827 3.960 0.244 0.000 0.219 192 G HA3 -0.280 3.827 3.960 0.244 0.000 0.219 192 G C 1.049 175.432 174.900 -0.863 0.000 1.135 192 G CA 0.375 45.076 45.100 -0.666 0.000 0.767 192 G HN 0.642 nan 8.290 nan 0.000 0.550 193 F N 1.264 120.517 119.950 -1.161 0.000 2.771 193 F HA 0.063 4.714 4.527 0.207 0.000 0.299 193 F C 2.752 178.281 175.800 -0.452 0.000 1.177 193 F CA 0.783 58.179 58.000 -1.007 0.000 1.450 193 F CB -0.088 38.305 39.000 -1.012 0.000 1.114 193 F HN 0.381 nan 8.300 nan 0.000 0.587 194 Q N -0.820 118.702 119.800 -0.464 0.000 2.451 194 Q HA -0.063 4.424 4.340 0.244 0.000 0.206 194 Q C -0.686 175.190 176.000 -0.207 0.000 0.947 194 Q CA 0.725 56.365 55.803 -0.272 0.000 0.937 194 Q CB -0.167 28.327 28.738 -0.407 0.000 1.025 194 Q HN 0.278 nan 8.270 nan 0.000 0.511 195 Y N 1.531 121.874 120.300 0.071 0.000 2.377 195 Y HA 0.316 5.031 4.550 0.276 0.000 0.339 195 Y C 0.433 176.274 175.900 -0.098 0.000 1.011 195 Y CA -1.552 56.534 58.100 -0.023 0.000 1.093 195 Y CB 1.684 40.084 38.460 -0.100 0.000 1.201 195 Y HN 0.112 nan 8.280 nan 0.000 0.455 196 S N 2.619 118.112 115.700 -0.345 0.000 2.596 196 S HA 0.150 4.766 4.470 0.244 0.000 0.260 196 S C -1.991 172.333 174.600 -0.459 0.000 1.336 196 S CA -0.877 56.663 58.200 -1.099 0.000 0.993 196 S CB 1.004 63.660 63.200 -0.907 0.000 0.923 196 S HN 0.452 nan 8.310 nan 0.000 0.567 197 P HA 0.004 nan 4.420 nan 0.000 0.216 197 P C 1.694 178.936 177.300 -0.097 0.000 1.150 197 P CA 1.668 64.678 63.100 -0.150 0.000 0.837 197 P CB -0.491 31.154 31.700 -0.092 0.000 0.786 198 G N -0.390 108.320 108.800 -0.150 0.000 2.402 198 G HA2 -0.258 3.849 3.960 0.244 0.000 0.216 198 G HA3 -0.258 3.849 3.960 0.244 0.000 0.216 198 G C 1.538 176.384 174.900 -0.090 0.000 1.162 198 G CA 0.517 45.574 45.100 -0.073 0.000 0.777 198 G HN 0.295 nan 8.290 nan 0.000 0.539 199 Q N -0.456 119.269 119.800 -0.125 0.000 2.124 199 Q HA -0.023 4.463 4.340 0.244 0.000 0.202 199 Q C 2.614 178.441 176.000 -0.289 0.000 0.977 199 Q CA 0.947 56.677 55.803 -0.121 0.000 0.850 199 Q CB -0.150 28.604 28.738 0.028 0.000 0.901 199 Q HN 0.426 nan 8.270 nan 0.000 0.429 200 R N 0.295 120.664 120.500 -0.217 0.000 2.080 200 R HA -0.178 4.309 4.340 0.244 0.000 0.236 200 R C 2.136 178.342 176.300 -0.155 0.000 1.137 200 R CA 1.642 57.608 56.100 -0.223 0.000 0.943 200 R CB -0.239 30.034 30.300 -0.046 0.000 0.846 200 R HN 0.117 nan 8.270 nan 0.000 0.431 201 V N 1.052 120.902 119.914 -0.106 0.000 2.287 201 V HA -0.265 4.001 4.120 0.244 0.000 0.248 201 V C 2.334 178.347 176.094 -0.135 0.000 1.053 201 V CA 2.299 64.536 62.300 -0.105 0.000 1.027 201 V CB -0.704 31.095 31.823 -0.040 0.000 0.646 201 V HN 0.502 nan 8.190 nan 0.000 0.447 202 E N -0.205 119.933 120.200 -0.102 0.000 2.070 202 E HA -0.304 4.192 4.350 0.244 0.000 0.197 202 E C 2.058 178.596 176.600 -0.103 0.000 1.004 202 E CA 1.975 58.324 56.400 -0.085 0.000 0.805 202 E CB -0.286 29.381 29.700 -0.055 0.000 0.744 202 E HN 0.534 nan 8.360 nan 0.000 0.451 203 F N 0.835 120.595 119.950 -0.317 0.000 2.134 203 F HA -0.124 4.564 4.527 0.269 0.000 0.299 203 F C 1.852 177.529 175.800 -0.205 0.000 1.097 203 F CA 1.350 59.156 58.000 -0.322 0.000 1.264 203 F CB -0.123 38.514 39.000 -0.605 0.000 1.001 203 F HN 0.029 nan 8.300 nan 0.000 0.479 204 L N -1.043 120.038 121.223 -0.236 0.000 2.072 204 L HA -0.181 4.305 4.340 0.244 0.000 0.205 204 L C 2.313 179.032 176.870 -0.251 0.000 1.079 204 L CA 0.846 55.531 54.840 -0.258 0.000 0.752 204 L CB -0.758 41.192 42.059 -0.181 0.000 0.906 204 L HN -0.017 nan 8.230 nan 0.000 0.436 205 V N -0.011 119.736 119.914 -0.277 0.000 2.244 205 V HA -0.262 4.004 4.120 0.244 0.000 0.244 205 V C 2.231 178.233 176.094 -0.154 0.000 1.042 205 V CA 1.891 64.014 62.300 -0.295 0.000 1.006 205 V CB -0.751 30.808 31.823 -0.439 0.000 0.641 205 V HN 0.448 nan 8.190 nan 0.000 0.446 206 N N 0.397 118.998 118.700 -0.165 0.000 2.060 206 N HA -0.183 4.703 4.740 0.244 0.000 0.195 206 N C 1.914 177.320 175.510 -0.174 0.000 1.028 206 N CA 2.237 55.205 53.050 -0.136 0.000 0.861 206 N CB -0.897 37.514 38.487 -0.125 0.000 1.029 206 N HN 0.479 nan 8.380 nan 0.000 0.428 207 T N 0.523 114.886 114.554 -0.319 0.000 2.720 207 T HA -0.158 4.338 4.350 0.244 0.000 0.268 207 T C 1.494 176.106 174.700 -0.146 0.000 1.037 207 T CA 0.796 62.696 62.100 -0.333 0.000 1.144 207 T CB -0.242 68.270 68.868 -0.593 0.000 0.864 207 T HN 0.437 nan 8.240 nan 0.000 0.444 208 W N 2.105 123.244 121.300 -0.269 0.000 2.358 208 W HA -0.053 4.752 4.660 0.241 0.000 0.303 208 W C 1.762 178.196 176.519 -0.142 0.000 1.208 208 W CA 1.042 58.269 57.345 -0.195 0.000 1.274 208 W CB -0.165 29.171 29.460 -0.208 0.000 1.138 208 W HN 0.236 nan 8.180 nan 0.000 0.515 209 K N 0.332 120.758 120.400 0.042 0.000 2.442 209 K HA -0.114 4.353 4.320 0.244 0.000 0.198 209 K C 1.987 178.538 176.600 -0.082 0.000 1.042 209 K CA 1.412 57.692 56.287 -0.012 0.000 0.958 209 K CB -0.180 32.331 32.500 0.019 0.000 0.766 209 K HN 0.043 nan 8.250 nan 0.000 0.474 210 S N 0.383 116.014 115.700 -0.115 0.000 2.603 210 S HA 0.047 4.663 4.470 0.244 0.000 0.220 210 S C 0.289 174.809 174.600 -0.133 0.000 0.967 210 S CA -0.073 58.061 58.200 -0.109 0.000 0.920 210 S CB 0.120 63.256 63.200 -0.106 0.000 0.773 210 S HN -0.038 nan 8.310 nan 0.000 0.529 211 K N 1.160 121.441 120.400 -0.197 0.000 2.164 211 K HA 0.364 4.830 4.320 0.244 0.000 0.258 211 K C 0.509 176.996 176.600 -0.188 0.000 0.951 211 K CA -0.647 55.514 56.287 -0.210 0.000 0.844 211 K CB 1.526 33.842 32.500 -0.306 0.000 1.099 211 K HN -0.037 nan 8.250 nan 0.000 0.435 212 K N 0.342 120.662 120.400 -0.134 0.000 2.057 212 K HA -0.060 4.406 4.320 0.244 0.000 0.207 212 K C 0.665 177.195 176.600 -0.116 0.000 1.049 212 K CA 1.072 57.298 56.287 -0.101 0.000 0.931 212 K CB -0.229 32.229 32.500 -0.070 0.000 0.714 212 K HN 0.642 nan 8.250 nan 0.000 0.440 213 N N 0.810 119.427 118.700 -0.138 0.000 2.727 213 N HA 0.231 5.117 4.740 0.244 0.000 0.252 213 N C -3.023 172.368 175.510 -0.198 0.000 1.283 213 N CA -1.057 51.916 53.050 -0.128 0.000 0.782 213 N CB 1.809 40.256 38.487 -0.066 0.000 1.199 213 N HN 0.352 nan 8.380 nan 0.000 0.520 214 P HA 0.243 nan 4.420 nan 0.000 0.275 214 P C -0.531 176.461 177.300 -0.514 0.000 1.228 214 P CA -0.325 62.334 63.100 -0.734 0.000 0.786 214 P CB 0.951 31.619 31.700 -1.720 0.000 0.927 215 M N 1.984 121.339 119.600 -0.408 0.000 2.446 215 M HA 0.638 5.264 4.480 0.244 0.000 0.294 215 M C -1.256 174.982 176.300 -0.103 0.000 1.158 215 M CA -0.328 54.831 55.300 -0.235 0.000 0.899 215 M CB 2.488 35.007 32.600 -0.134 0.000 1.687 215 M HN 0.569 nan 8.290 nan 0.000 0.455 216 G N 3.498 112.343 108.800 0.075 0.000 2.619 216 G HA2 0.840 4.946 3.960 0.244 0.000 0.296 216 G HA3 0.840 4.946 3.960 0.244 0.000 0.296 216 G C -1.984 172.986 174.900 0.117 0.000 1.334 216 G CA -0.626 44.540 45.100 0.109 0.000 0.934 216 G HN 0.808 nan 8.290 nan 0.000 0.476 217 F N -0.324 119.583 119.950 -0.071 0.000 2.654 217 F HA 0.792 5.468 4.527 0.249 0.000 0.308 217 F C -0.214 175.565 175.800 -0.036 0.000 1.108 217 F CA -1.406 56.549 58.000 -0.074 0.000 0.957 217 F CB 1.471 40.408 39.000 -0.105 0.000 1.309 217 F HN 0.630 nan 8.300 nan 0.000 0.446 218 S N 1.315 117.108 115.700 0.154 0.000 2.608 218 S HA 0.623 5.239 4.470 0.244 0.000 0.291 218 S C -1.547 173.256 174.600 0.338 0.000 1.146 218 S CA -0.598 57.669 58.200 0.112 0.000 1.043 218 S CB 1.639 64.875 63.200 0.061 0.000 1.037 218 S HN 0.865 nan 8.310 nan 0.000 0.520 219 Y N 1.372 121.786 120.300 0.189 0.000 2.328 219 Y HA 0.417 5.112 4.550 0.242 0.000 0.333 219 Y C -0.890 175.133 175.900 0.206 0.000 0.958 219 Y CA -0.810 57.464 58.100 0.289 0.000 1.167 219 Y CB 1.306 40.045 38.460 0.464 0.000 1.151 219 Y HN 0.858 nan 8.280 nan 0.000 0.470 220 D N 4.644 124.885 120.400 -0.264 0.000 2.456 220 D HA 0.178 4.964 4.640 0.244 0.000 0.219 220 D C -0.668 175.459 176.300 -0.288 0.000 1.126 220 D CA -0.039 53.861 54.000 -0.166 0.000 0.890 220 D CB 0.731 41.464 40.800 -0.112 0.000 1.025 220 D HN 0.457 nan 8.370 nan 0.000 0.511 221 T N 3.895 118.455 114.554 0.009 0.000 2.851 221 T HA 0.088 4.585 4.350 0.244 0.000 0.298 221 T C 0.493 175.279 174.700 0.144 0.000 0.977 221 T CA -0.437 61.769 62.100 0.177 0.000 1.126 221 T CB 0.657 69.857 68.868 0.553 0.000 0.916 221 T HN 0.298 nan 8.240 nan 0.000 0.529 222 R N 2.511 123.059 120.500 0.081 0.000 2.421 222 R HA 0.061 4.547 4.340 0.244 0.000 0.305 222 R C 0.251 176.656 176.300 0.175 0.000 1.039 222 R CA -0.220 55.923 56.100 0.071 0.000 1.003 222 R CB -0.511 29.774 30.300 -0.025 0.000 0.959 222 R HN 0.940 nan 8.270 nan 0.000 0.427 223 C N 6.786 126.218 119.300 0.220 0.000 2.656 223 C HA -0.197 4.409 4.460 0.244 0.000 0.226 223 C C 1.310 176.515 174.990 0.359 0.000 1.302 223 C CA 0.203 59.406 59.018 0.308 0.000 2.531 223 C CB -2.264 25.704 27.740 0.381 0.000 1.576 223 C HN 1.014 nan 8.230 nan 0.000 0.379 224 F N 2.126 122.198 119.950 0.204 0.000 2.095 224 F HA -0.048 4.629 4.527 0.250 0.000 0.298 224 F C 1.772 177.684 175.800 0.186 0.000 1.104 224 F CA 2.396 60.515 58.000 0.198 0.000 1.232 224 F CB -0.186 38.919 39.000 0.176 0.000 0.987 224 F HN 0.589 nan 8.300 nan 0.000 0.475 225 D N -0.280 120.360 120.400 0.400 0.000 2.149 225 D HA -0.187 4.599 4.640 0.244 0.000 0.194 225 D C 2.417 178.778 176.300 0.101 0.000 1.001 225 D CA 1.805 55.963 54.000 0.264 0.000 0.849 225 D CB -0.468 40.491 40.800 0.266 0.000 0.939 225 D HN 0.240 nan 8.370 nan 0.000 0.449 226 S N -0.907 114.866 115.700 0.123 0.000 2.481 226 S HA -0.089 4.527 4.470 0.244 0.000 0.231 226 S C 1.954 176.499 174.600 -0.090 0.000 0.996 226 S CA 1.272 59.437 58.200 -0.058 0.000 0.942 226 S CB -0.181 62.963 63.200 -0.094 0.000 0.768 226 S HN 0.528 nan 8.310 nan 0.000 0.520 227 T N -0.716 113.876 114.554 0.063 0.000 3.088 227 T HA 0.152 4.648 4.350 0.244 0.000 0.259 227 T C 0.577 175.209 174.700 -0.114 0.000 1.122 227 T CA 0.010 62.142 62.100 0.054 0.000 1.095 227 T CB -0.309 68.557 68.868 -0.003 0.000 0.930 227 T HN 0.023 nan 8.240 nan 0.000 0.508 228 V N 3.955 123.760 119.914 -0.181 0.000 2.470 228 V HA 0.361 4.628 4.120 0.244 0.000 0.276 228 V C 1.063 177.103 176.094 -0.089 0.000 1.040 228 V CA -0.316 61.890 62.300 -0.156 0.000 1.008 228 V CB 0.347 32.107 31.823 -0.104 0.000 0.990 228 V HN 0.721 nan 8.190 nan 0.000 0.477 229 T N 0.803 115.318 114.554 -0.065 0.000 2.912 229 T HA 0.320 4.816 4.350 0.244 0.000 0.280 229 T C 1.047 175.736 174.700 -0.019 0.000 0.989 229 T CA -0.289 61.784 62.100 -0.045 0.000 0.995 229 T CB 1.548 70.384 68.868 -0.053 0.000 1.077 229 T HN 0.703 nan 8.240 nan 0.000 0.531 230 E N 0.639 120.838 120.200 -0.001 0.000 2.085 230 E HA -0.290 4.206 4.350 0.244 0.000 0.194 230 E C 1.889 178.498 176.600 0.015 0.000 0.994 230 E CA 1.738 58.149 56.400 0.018 0.000 0.801 230 E CB -0.255 29.465 29.700 0.035 0.000 0.743 230 E HN 0.779 nan 8.360 nan 0.000 0.453 231 N N 0.683 119.384 118.700 0.002 0.000 2.069 231 N HA -0.208 4.678 4.740 0.244 0.000 0.191 231 N C 1.479 176.999 175.510 0.016 0.000 1.031 231 N CA 2.168 55.218 53.050 0.001 0.000 0.852 231 N CB -0.157 38.312 38.487 -0.029 0.000 1.018 231 N HN 0.142 nan 8.380 nan 0.000 0.423 232 D N -0.013 120.393 120.400 0.011 0.000 2.123 232 D HA -0.133 4.654 4.640 0.244 0.000 0.196 232 D C 1.976 178.283 176.300 0.010 0.000 0.992 232 D CA 1.052 55.069 54.000 0.028 0.000 0.833 232 D CB -0.251 40.556 40.800 0.013 0.000 0.954 232 D HN 0.473 nan 8.370 nan 0.000 0.455 233 I N 0.561 121.139 120.570 0.013 0.000 2.233 233 I HA -0.181 4.136 4.170 0.244 0.000 0.243 233 I C 2.522 178.642 176.117 0.005 0.000 1.093 233 I CA 0.797 62.111 61.300 0.022 0.000 1.380 233 I CB -0.106 37.933 38.000 0.066 0.000 1.067 233 I HN -0.117 nan 8.210 nan 0.000 0.413 234 R N 0.332 120.839 120.500 0.012 0.000 2.091 234 R HA -0.135 4.351 4.340 0.244 0.000 0.238 234 R C 2.330 178.605 176.300 -0.042 0.000 1.136 234 R CA 1.351 57.451 56.100 -0.000 0.000 0.959 234 R CB -0.648 29.659 30.300 0.012 0.000 0.856 234 R HN 0.228 nan 8.270 nan 0.000 0.437 235 V N 1.547 121.438 119.914 -0.038 0.000 2.287 235 V HA -0.263 4.003 4.120 0.244 0.000 0.248 235 V C 2.038 178.028 176.094 -0.173 0.000 1.053 235 V CA 1.946 64.208 62.300 -0.064 0.000 1.027 235 V CB -0.472 31.352 31.823 0.001 0.000 0.646 235 V HN 0.371 nan 8.190 nan 0.000 0.447 236 E N -0.342 119.719 120.200 -0.231 0.000 2.058 236 E HA -0.273 4.223 4.350 0.244 0.000 0.194 236 E C 2.346 178.418 176.600 -0.881 0.000 0.997 236 E CA 1.456 57.550 56.400 -0.511 0.000 0.801 236 E CB -0.206 29.243 29.700 -0.419 0.000 0.746 236 E HN 0.617 nan 8.360 nan 0.000 0.450 237 E N 0.624 120.542 120.200 -0.470 0.000 2.077 237 E HA -0.203 4.293 4.350 0.244 0.000 0.193 237 E C 2.193 178.699 176.600 -0.155 0.000 0.989 237 E CA 1.511 57.765 56.400 -0.244 0.000 0.800 237 E CB -0.000 29.714 29.700 0.024 0.000 0.746 237 E HN 0.238 nan 8.360 nan 0.000 0.452 238 S N 0.359 115.977 115.700 -0.137 0.000 2.400 238 S HA -0.162 4.454 4.470 0.244 0.000 0.232 238 S C 2.084 176.628 174.600 -0.095 0.000 1.025 238 S CA 1.090 59.242 58.200 -0.079 0.000 0.993 238 S CB -0.566 62.597 63.200 -0.062 0.000 0.808 238 S HN 0.284 nan 8.310 nan 0.000 0.478 239 I N 0.266 120.723 120.570 -0.187 0.000 2.133 239 I HA -0.138 4.178 4.170 0.244 0.000 0.238 239 I C 2.439 178.537 176.117 -0.030 0.000 1.074 239 I CA 1.444 62.658 61.300 -0.144 0.000 1.342 239 I CB -0.682 37.199 38.000 -0.198 0.000 1.053 239 I HN 0.206 nan 8.210 nan 0.000 0.404 240 Y N 1.265 121.553 120.300 -0.020 0.000 2.102 240 Y HA -0.300 4.396 4.550 0.242 0.000 0.280 240 Y C 2.678 178.576 175.900 -0.003 0.000 1.178 240 Y CA 0.892 58.985 58.100 -0.012 0.000 1.146 240 Y CB -1.359 37.106 38.460 0.008 0.000 0.968 240 Y HN 0.280 nan 8.280 nan 0.000 0.504 241 Q N -1.104 118.782 119.800 0.143 0.000 2.437 241 Q HA -0.120 4.366 4.340 0.244 0.000 0.210 241 Q C 2.354 178.383 176.000 0.049 0.000 0.972 241 Q CA 1.045 56.898 55.803 0.083 0.000 0.903 241 Q CB -0.883 27.889 28.738 0.056 0.000 0.967 241 Q HN 0.558 nan 8.270 nan 0.000 0.486 242 C N 0.131 119.452 119.300 0.036 0.000 2.432 242 C HA -0.043 4.563 4.460 0.244 0.000 0.280 242 C C 1.636 176.638 174.990 0.020 0.000 1.353 242 C CA -0.723 58.306 59.018 0.017 0.000 1.766 242 C CB -0.719 27.021 27.740 -0.000 0.000 1.924 242 C HN 0.412 nan 8.230 nan 0.000 0.509 243 C N 1.960 121.280 119.300 0.034 0.000 2.727 243 C HA 0.100 4.706 4.460 0.244 0.000 0.401 243 C C 0.606 175.612 174.990 0.025 0.000 1.294 243 C CA -0.096 58.938 59.018 0.026 0.000 2.134 243 C CB -0.312 27.449 27.740 0.034 0.000 2.724 243 C HN 0.513 nan 8.230 nan 0.000 0.677 244 D N 1.886 122.297 120.400 0.018 0.000 2.374 244 D HA 0.419 5.205 4.640 0.244 0.000 0.240 244 D C -0.539 175.776 176.300 0.026 0.000 1.229 244 D CA 0.247 54.258 54.000 0.019 0.000 0.895 244 D CB -0.131 40.677 40.800 0.013 0.000 1.046 244 D HN 0.384 nan 8.370 nan 0.000 0.498 245 L N 1.955 123.198 121.223 0.033 0.000 2.333 245 L HA 0.686 5.173 4.340 0.244 0.000 0.269 245 L C 0.625 177.522 176.870 0.045 0.000 1.010 245 L CA -1.565 53.301 54.840 0.043 0.000 0.818 245 L CB 1.699 43.791 42.059 0.054 0.000 1.306 245 L HN 0.285 nan 8.230 nan 0.000 0.430 246 A N 1.944 124.797 122.820 0.056 0.000 2.498 246 A HA 0.300 4.767 4.320 0.244 0.000 0.239 246 A C -1.701 175.922 177.584 0.065 0.000 1.068 246 A CA -0.849 51.225 52.037 0.061 0.000 0.766 246 A CB -0.151 18.893 19.000 0.075 0.000 1.003 246 A HN 0.639 nan 8.150 nan 0.000 0.497 247 P HA -0.215 nan 4.420 nan 0.000 0.216 247 P C 1.172 178.503 177.300 0.051 0.000 1.157 247 P CA 1.806 64.932 63.100 0.044 0.000 0.880 247 P CB 0.145 31.867 31.700 0.037 0.000 0.791 248 E N -0.818 119.436 120.200 0.090 0.000 2.077 248 E HA -0.173 4.324 4.350 0.244 0.000 0.193 248 E C 2.089 178.763 176.600 0.123 0.000 0.989 248 E CA 1.242 57.715 56.400 0.123 0.000 0.800 248 E CB -0.521 29.347 29.700 0.280 0.000 0.746 248 E HN 0.158 nan 8.360 nan 0.000 0.452 249 A N 1.671 124.596 122.820 0.175 0.000 1.883 249 A HA -0.221 4.245 4.320 0.244 0.000 0.217 249 A C 2.084 179.712 177.584 0.074 0.000 1.186 249 A CA 1.400 53.534 52.037 0.163 0.000 0.624 249 A CB -0.459 18.632 19.000 0.152 0.000 0.822 249 A HN 0.107 nan 8.150 nan 0.000 0.444 250 R N -1.155 119.377 120.500 0.054 0.000 2.091 250 R HA -0.198 4.289 4.340 0.244 0.000 0.238 250 R C 2.501 178.801 176.300 0.001 0.000 1.136 250 R CA 1.731 57.853 56.100 0.037 0.000 0.959 250 R CB -0.311 30.008 30.300 0.032 0.000 0.856 250 R HN 0.657 nan 8.270 nan 0.000 0.437 251 Q N 0.725 120.504 119.800 -0.035 0.000 2.079 251 Q HA -0.065 4.422 4.340 0.244 0.000 0.200 251 Q C 1.930 177.838 176.000 -0.154 0.000 0.974 251 Q CA 1.941 57.692 55.803 -0.087 0.000 0.840 251 Q CB -0.194 28.480 28.738 -0.107 0.000 0.898 251 Q HN 0.333 nan 8.270 nan 0.000 0.430 252 A N 0.012 122.695 122.820 -0.228 0.000 1.930 252 A HA -0.094 4.372 4.320 0.244 0.000 0.217 252 A C 2.107 179.601 177.584 -0.150 0.000 1.175 252 A CA 1.342 53.164 52.037 -0.358 0.000 0.627 252 A CB -0.631 17.998 19.000 -0.618 0.000 0.815 252 A HN 0.473 nan 8.150 nan 0.000 0.443 253 I N -0.530 120.022 120.570 -0.029 0.000 2.202 253 I HA -0.245 4.071 4.170 0.244 0.000 0.242 253 I C 2.504 178.665 176.117 0.074 0.000 1.091 253 I CA 1.761 63.106 61.300 0.075 0.000 1.368 253 I CB -0.238 37.842 38.000 0.133 0.000 1.058 253 I HN 0.390 nan 8.210 nan 0.000 0.410 254 K N 0.642 121.061 120.400 0.031 0.000 2.044 254 K HA -0.252 4.214 4.320 0.244 0.000 0.210 254 K C 2.349 178.935 176.600 -0.022 0.000 1.049 254 K CA 2.133 58.431 56.287 0.017 0.000 0.927 254 K CB -0.197 32.299 32.500 -0.006 0.000 0.713 254 K HN 0.094 nan 8.250 nan 0.000 0.443 255 S N 0.391 116.046 115.700 -0.076 0.000 2.368 255 S HA -0.069 4.547 4.470 0.244 0.000 0.225 255 S C 1.891 176.403 174.600 -0.147 0.000 1.030 255 S CA 1.199 59.330 58.200 -0.115 0.000 0.999 255 S CB -0.206 62.893 63.200 -0.168 0.000 0.844 255 S HN 0.346 nan 8.310 nan 0.000 0.459 256 L N 0.516 121.627 121.223 -0.186 0.000 2.141 256 L HA -0.070 4.417 4.340 0.244 0.000 0.209 256 L C 2.677 179.277 176.870 -0.450 0.000 1.094 256 L CA 1.270 55.877 54.840 -0.388 0.000 0.763 256 L CB -0.780 41.014 42.059 -0.441 0.000 0.908 256 L HN 0.310 nan 8.230 nan 0.000 0.437 257 T N -1.014 113.487 114.554 -0.090 0.000 2.737 257 T HA -0.137 4.360 4.350 0.244 0.000 0.265 257 T C 1.796 176.511 174.700 0.026 0.000 1.038 257 T CA 1.104 63.275 62.100 0.118 0.000 1.144 257 T CB -0.050 68.942 68.868 0.206 0.000 0.866 257 T HN 0.264 nan 8.240 nan 0.000 0.434 258 E N 1.281 121.474 120.200 -0.013 0.000 2.047 258 E HA -0.027 4.470 4.350 0.244 0.000 0.191 258 E C 2.415 178.993 176.600 -0.037 0.000 0.987 258 E CA 1.018 57.410 56.400 -0.013 0.000 0.799 258 E CB -0.198 29.490 29.700 -0.020 0.000 0.752 258 E HN 0.448 nan 8.360 nan 0.000 0.449 259 R N -0.317 120.132 120.500 -0.085 0.000 2.200 259 R HA 0.029 4.515 4.340 0.244 0.000 0.208 259 R C 1.899 178.131 176.300 -0.115 0.000 1.033 259 R CA 0.567 56.613 56.100 -0.091 0.000 1.000 259 R CB 0.146 30.385 30.300 -0.102 0.000 0.906 259 R HN 0.065 nan 8.270 nan 0.000 0.462 260 L N -2.521 118.592 121.223 -0.182 0.000 2.678 260 L HA 0.168 4.654 4.340 0.244 0.000 0.187 260 L C 1.244 178.072 176.870 -0.070 0.000 1.073 260 L CA 0.685 55.408 54.840 -0.196 0.000 0.883 260 L CB -0.273 41.571 42.059 -0.359 0.000 1.501 260 L HN -0.142 nan 8.230 nan 0.000 0.488 261 Y N 0.401 120.717 120.300 0.027 0.000 2.242 261 Y HA -0.041 4.657 4.550 0.247 0.000 0.291 261 Y C 2.533 178.444 175.900 0.018 0.000 1.137 261 Y CA 1.522 59.647 58.100 0.041 0.000 1.181 261 Y CB -0.843 37.665 38.460 0.081 0.000 0.989 261 Y HN 0.128 nan 8.280 nan 0.000 0.527 262 I N -1.001 119.658 120.570 0.148 0.000 2.493 262 I HA -0.018 4.298 4.170 0.244 0.000 0.254 262 I C 1.182 177.319 176.117 0.033 0.000 1.160 262 I CA 1.226 62.575 61.300 0.083 0.000 1.445 262 I CB -0.318 37.721 38.000 0.066 0.000 1.086 262 I HN 0.309 nan 8.210 nan 0.000 0.433 263 G N -0.933 107.866 108.800 -0.002 0.000 2.337 263 G HA2 0.460 4.566 3.960 0.244 0.000 0.298 263 G HA3 0.460 4.566 3.960 0.244 0.000 0.298 263 G C -0.978 173.781 174.900 -0.235 0.000 1.335 263 G CA -0.249 44.791 45.100 -0.101 0.000 0.875 263 G HN 0.401 nan 8.290 nan 0.000 0.579 264 G N -0.960 107.450 108.800 -0.651 0.000 2.316 264 G HA2 0.735 4.841 3.960 0.244 0.000 0.296 264 G HA3 0.735 4.841 3.960 0.244 0.000 0.296 264 G C -3.461 170.755 174.900 -1.139 0.000 1.399 264 G CA 0.053 44.637 45.100 -0.860 0.000 0.833 264 G HN 0.767 nan 8.290 nan 0.000 0.565 265 P HA 0.418 nan 4.420 nan 0.000 0.271 265 P C -0.516 176.671 177.300 -0.189 0.000 1.218 265 P CA -0.059 62.866 63.100 -0.291 0.000 0.780 265 P CB 1.027 32.709 31.700 -0.029 0.000 0.901 266 L N 2.334 123.504 121.223 -0.087 0.000 2.313 266 L HA 0.454 4.941 4.340 0.244 0.000 0.283 266 L C 0.400 177.271 176.870 0.002 0.000 1.013 266 L CA -0.265 54.555 54.840 -0.034 0.000 0.816 266 L CB 1.746 43.830 42.059 0.041 0.000 1.236 266 L HN 0.262 nan 8.230 nan 0.000 0.419 267 T N 1.248 115.781 114.554 -0.036 0.000 2.829 267 T HA 0.326 4.822 4.350 0.244 0.000 0.280 267 T C -0.134 174.543 174.700 -0.038 0.000 0.999 267 T CA -0.847 61.236 62.100 -0.029 0.000 0.983 267 T CB 1.498 70.335 68.868 -0.052 0.000 0.968 267 T HN 0.652 nan 8.240 nan 0.000 0.446 268 N N 0.840 119.534 118.700 -0.010 0.000 2.322 268 N HA 0.094 4.980 4.740 0.244 0.000 0.270 268 N C 1.442 176.937 175.510 -0.025 0.000 1.286 268 N CA -0.177 52.865 53.050 -0.012 0.000 0.948 268 N CB 0.052 38.542 38.487 0.004 0.000 1.164 268 N HN 0.458 nan 8.380 nan 0.000 0.551 269 S N -1.433 114.262 115.700 -0.008 0.000 2.453 269 S HA -0.059 4.557 4.470 0.244 0.000 0.231 269 S C 1.073 175.667 174.600 -0.010 0.000 1.005 269 S CA 0.586 58.785 58.200 -0.002 0.000 0.949 269 S CB -0.407 62.806 63.200 0.022 0.000 0.774 269 S HN 0.607 nan 8.310 nan 0.000 0.510 270 K N 0.735 121.130 120.400 -0.009 0.000 2.444 270 K HA 0.259 4.725 4.320 0.244 0.000 0.193 270 K C 1.237 177.826 176.600 -0.017 0.000 1.024 270 K CA 0.372 56.653 56.287 -0.011 0.000 1.077 270 K CB -0.152 32.345 32.500 -0.005 0.000 0.833 270 K HN 0.557 nan 8.250 nan 0.000 0.517 271 G N 1.579 110.365 108.800 -0.024 0.000 2.157 271 G HA2 -0.297 3.809 3.960 0.244 0.000 0.248 271 G HA3 -0.297 3.809 3.960 0.244 0.000 0.248 271 G C -0.250 174.641 174.900 -0.015 0.000 0.979 271 G CA -0.117 44.966 45.100 -0.029 0.000 0.650 271 G HN 0.363 nan 8.290 nan 0.000 0.529 272 Q N 0.330 120.128 119.800 -0.004 0.000 2.288 272 Q HA 0.271 4.757 4.340 0.244 0.000 0.254 272 Q C 0.481 176.494 176.000 0.021 0.000 0.932 272 Q CA -0.463 55.346 55.803 0.010 0.000 0.902 272 Q CB 0.825 29.571 28.738 0.015 0.000 1.203 272 Q HN 0.415 nan 8.270 nan 0.000 0.415 273 N N 1.875 120.594 118.700 0.032 0.000 2.434 273 N HA -0.048 4.838 4.740 0.244 0.000 0.268 273 N C -0.206 175.353 175.510 0.082 0.000 1.256 273 N CA -0.297 52.784 53.050 0.051 0.000 0.914 273 N CB 0.505 39.025 38.487 0.055 0.000 1.088 273 N HN 0.624 nan 8.380 nan 0.000 0.478 274 C N 2.937 122.304 119.300 0.111 0.000 2.735 274 C HA 0.379 4.985 4.460 0.244 0.000 0.271 274 C C 1.202 176.378 174.990 0.310 0.000 1.281 274 C CA 0.599 59.734 59.018 0.195 0.000 1.719 274 C CB -1.043 26.826 27.740 0.213 0.000 2.024 274 C HN 0.972 nan 8.230 nan 0.000 0.566 275 G N -1.334 107.582 108.800 0.193 0.000 2.334 275 G HA2 0.227 4.333 3.960 0.244 0.000 0.249 275 G HA3 0.227 4.333 3.960 0.244 0.000 0.249 275 G C -1.997 172.948 174.900 0.075 0.000 1.327 275 G CA -0.408 44.765 45.100 0.123 0.000 0.979 275 G HN 0.059 nan 8.290 nan 0.000 0.471 276 Y N 0.658 120.843 120.300 -0.192 0.000 2.433 276 Y HA 0.732 5.429 4.550 0.244 0.000 0.337 276 Y C -0.028 175.751 175.900 -0.201 0.000 1.026 276 Y CA -0.812 57.197 58.100 -0.152 0.000 1.037 276 Y CB 1.945 40.325 38.460 -0.134 0.000 1.245 276 Y HN 0.714 nan 8.280 nan 0.000 0.443 277 R N 4.807 125.108 120.500 -0.331 0.000 2.407 277 R HA 0.548 5.034 4.340 0.244 0.000 0.303 277 R C -0.675 175.476 176.300 -0.248 0.000 0.981 277 R CA -0.552 55.351 56.100 -0.328 0.000 0.905 277 R CB 0.867 31.041 30.300 -0.210 0.000 1.099 277 R HN 0.908 nan 8.270 nan 0.000 0.459 278 R N 3.251 123.574 120.500 -0.295 0.000 2.690 278 R HA 0.211 4.698 4.340 0.244 0.000 0.419 278 R C -0.516 175.656 176.300 -0.214 0.000 1.090 278 R CA -0.353 55.658 56.100 -0.148 0.000 1.064 278 R CB 0.418 30.673 30.300 -0.075 0.000 1.391 278 R HN 0.759 nan 8.270 nan 0.000 0.586 279 C N -1.795 117.328 119.300 -0.295 0.000 3.308 279 C HA 0.618 5.224 4.460 0.244 0.000 0.360 279 C C -0.111 174.821 174.990 -0.096 0.000 1.695 279 C CA -1.548 57.339 59.018 -0.219 0.000 1.366 279 C CB 1.202 28.742 27.740 -0.334 0.000 2.121 279 C HN 0.337 nan 8.230 nan 0.000 0.442 280 R N 1.264 121.751 120.500 -0.021 0.000 2.502 280 R HA 0.435 4.921 4.340 0.244 0.000 0.292 280 R C 0.159 176.518 176.300 0.098 0.000 0.998 280 R CA 0.911 57.052 56.100 0.068 0.000 1.056 280 R CB -0.306 30.070 30.300 0.127 0.000 0.939 280 R HN 1.149 nan 8.270 nan 0.000 0.411 281 A N 3.960 126.854 122.820 0.123 0.000 2.404 281 A HA 0.179 4.646 4.320 0.244 0.000 0.273 281 A C 1.118 178.807 177.584 0.175 0.000 1.144 281 A CA 0.184 52.316 52.037 0.158 0.000 0.806 281 A CB 0.204 19.307 19.000 0.172 0.000 1.080 281 A HN 1.021 nan 8.150 nan 0.000 0.509 282 S N 2.305 118.121 115.700 0.193 0.000 2.442 282 S HA -0.001 4.615 4.470 0.244 0.000 0.236 282 S C 1.101 175.803 174.600 0.171 0.000 1.007 282 S CA 0.939 59.249 58.200 0.184 0.000 0.965 282 S CB -0.001 63.314 63.200 0.191 0.000 0.773 282 S HN 1.290 nan 8.310 nan 0.000 0.504 283 G N 1.689 110.611 108.800 0.204 0.000 4.757 283 G HA2 0.525 4.632 3.960 0.244 0.000 0.303 283 G HA3 0.525 4.632 3.960 0.244 0.000 0.303 283 G C -0.231 174.798 174.900 0.215 0.000 1.318 283 G CA -0.113 45.112 45.100 0.208 0.000 1.020 283 G HN 0.566 nan 8.290 nan 0.000 0.589 284 V N -2.411 117.615 119.914 0.188 0.000 3.046 284 V HA 0.602 4.868 4.120 0.244 0.000 0.316 284 V C 1.331 177.510 176.094 0.142 0.000 1.104 284 V CA -0.953 61.479 62.300 0.220 0.000 1.006 284 V CB 1.734 33.770 31.823 0.356 0.000 1.058 284 V HN 0.081 nan 8.190 nan 0.000 0.440 285 L N 2.391 123.710 121.223 0.160 0.000 2.042 285 L HA -0.055 4.431 4.340 0.244 0.000 0.210 285 L C 2.452 179.322 176.870 0.000 0.000 1.076 285 L CA 3.098 58.003 54.840 0.108 0.000 0.749 285 L CB -0.706 41.444 42.059 0.151 0.000 0.893 285 L HN 1.103 nan 8.230 nan 0.000 0.432 286 T N -5.299 109.174 114.554 -0.134 0.000 3.163 286 T HA -0.061 4.435 4.350 0.244 0.000 0.260 286 T C 1.566 176.197 174.700 -0.114 0.000 1.156 286 T CA 0.957 62.916 62.100 -0.234 0.000 1.072 286 T CB -0.899 67.626 68.868 -0.571 0.000 0.937 286 T HN 0.334 nan 8.240 nan 0.000 0.528 287 T N 1.756 116.286 114.554 -0.041 0.000 2.674 287 T HA -0.129 4.367 4.350 0.244 0.000 0.265 287 T C 2.230 176.949 174.700 0.031 0.000 1.039 287 T CA 1.657 63.773 62.100 0.026 0.000 1.150 287 T CB -0.618 68.291 68.868 0.069 0.000 0.864 287 T HN 0.551 nan 8.240 nan 0.000 0.427 288 S N -0.202 115.488 115.700 -0.018 0.000 2.345 288 S HA -0.142 4.474 4.470 0.244 0.000 0.220 288 S C 2.455 177.062 174.600 0.013 0.000 1.031 288 S CA 1.361 59.538 58.200 -0.037 0.000 0.996 288 S CB -0.975 62.090 63.200 -0.226 0.000 0.882 288 S HN 0.649 nan 8.310 nan 0.000 0.445 289 C N 1.369 120.645 119.300 -0.040 0.000 2.413 289 C HA 0.043 4.649 4.460 0.244 0.000 0.276 289 C C 2.824 177.857 174.990 0.072 0.000 1.236 289 C CA 1.197 60.212 59.018 -0.004 0.000 1.735 289 C CB -1.828 25.870 27.740 -0.071 0.000 2.031 289 C HN 0.734 nan 8.230 nan 0.000 0.474 290 G N 0.359 109.214 108.800 0.092 0.000 2.421 290 G HA2 -0.223 3.883 3.960 0.244 0.000 0.216 290 G HA3 -0.223 3.883 3.960 0.244 0.000 0.216 290 G C 1.510 176.506 174.900 0.159 0.000 1.171 290 G CA 1.101 46.272 45.100 0.119 0.000 0.775 290 G HN 0.591 nan 8.290 nan 0.000 0.543 291 N N 0.397 119.201 118.700 0.173 0.000 2.120 291 N HA -0.077 4.809 4.740 0.244 0.000 0.188 291 N C 2.408 177.974 175.510 0.093 0.000 1.024 291 N CA 1.593 54.768 53.050 0.209 0.000 0.852 291 N CB -0.773 37.735 38.487 0.034 0.000 1.003 291 N HN 0.239 nan 8.380 nan 0.000 0.424 292 T N 1.766 116.379 114.554 0.098 0.000 2.674 292 T HA -0.032 4.464 4.350 0.244 0.000 0.265 292 T C 2.130 176.917 174.700 0.145 0.000 1.039 292 T CA 0.771 62.947 62.100 0.127 0.000 1.150 292 T CB -0.331 68.679 68.868 0.236 0.000 0.864 292 T HN 0.121 nan 8.240 nan 0.000 0.427 293 L N 0.552 121.839 121.223 0.107 0.000 1.994 293 L HA -0.126 4.360 4.340 0.244 0.000 0.208 293 L C 2.992 179.958 176.870 0.160 0.000 1.071 293 L CA 1.353 56.244 54.840 0.086 0.000 0.745 293 L CB -1.084 40.984 42.059 0.015 0.000 0.892 293 L HN 0.295 nan 8.230 nan 0.000 0.431 294 T N -1.132 113.530 114.554 0.181 0.000 2.684 294 T HA -0.283 4.213 4.350 0.244 0.000 0.267 294 T C 2.015 176.902 174.700 0.313 0.000 1.036 294 T CA 1.631 63.870 62.100 0.232 0.000 1.148 294 T CB -0.598 68.435 68.868 0.275 0.000 0.863 294 T HN 0.477 nan 8.240 nan 0.000 0.436 295 C N 0.541 120.080 119.300 0.398 0.000 2.432 295 C HA -0.114 4.492 4.460 0.244 0.000 0.277 295 C C 2.394 177.524 174.990 0.234 0.000 1.249 295 C CA 0.670 59.899 59.018 0.351 0.000 1.725 295 C CB -1.465 26.345 27.740 0.117 0.000 2.028 295 C HN 0.645 nan 8.230 nan 0.000 0.477 296 Y N 1.004 121.356 120.300 0.088 0.000 2.128 296 Y HA -0.157 4.543 4.550 0.250 0.000 0.284 296 Y C 2.202 178.109 175.900 0.012 0.000 1.154 296 Y CA 2.193 60.322 58.100 0.048 0.000 1.149 296 Y CB -0.590 37.884 38.460 0.024 0.000 0.976 296 Y HN 0.349 nan 8.280 nan 0.000 0.505 297 L N 1.094 122.357 121.223 0.066 0.000 1.994 297 L HA -0.201 4.285 4.340 0.244 0.000 0.208 297 L C 2.110 178.862 176.870 -0.197 0.000 1.071 297 L CA 2.047 56.811 54.840 -0.127 0.000 0.745 297 L CB -0.994 40.978 42.059 -0.146 0.000 0.892 297 L HN 0.173 nan 8.230 nan 0.000 0.431 298 K N -0.454 119.905 120.400 -0.068 0.000 2.057 298 K HA -0.095 4.372 4.320 0.244 0.000 0.207 298 K C 2.077 178.668 176.600 -0.016 0.000 1.049 298 K CA 1.423 57.675 56.287 -0.059 0.000 0.931 298 K CB -0.440 32.125 32.500 0.108 0.000 0.714 298 K HN 0.500 nan 8.250 nan 0.000 0.440 299 A N 1.021 123.831 122.820 -0.016 0.000 1.898 299 A HA -0.128 4.339 4.320 0.244 0.000 0.216 299 A C 2.245 179.839 177.584 0.015 0.000 1.181 299 A CA 1.707 53.762 52.037 0.030 0.000 0.620 299 A CB -0.534 18.553 19.000 0.145 0.000 0.819 299 A HN 0.159 nan 8.150 nan 0.000 0.442 300 S N -0.117 115.474 115.700 -0.181 0.000 2.368 300 S HA -0.070 4.546 4.470 0.244 0.000 0.225 300 S C 2.305 176.838 174.600 -0.112 0.000 1.030 300 S CA 1.251 59.310 58.200 -0.235 0.000 0.999 300 S CB -0.454 62.441 63.200 -0.507 0.000 0.844 300 S HN 0.789 nan 8.310 nan 0.000 0.459 301 A N 1.373 124.139 122.820 -0.090 0.000 1.902 301 A HA 0.128 4.594 4.320 0.244 0.000 0.217 301 A C 2.315 179.949 177.584 0.084 0.000 1.181 301 A CA 1.666 53.716 52.037 0.021 0.000 0.623 301 A CB -0.967 18.050 19.000 0.027 0.000 0.818 301 A HN 0.519 nan 8.150 nan 0.000 0.443 302 A N -1.096 121.777 122.820 0.088 0.000 2.015 302 A HA -0.143 4.323 4.320 0.244 0.000 0.219 302 A C 2.337 179.938 177.584 0.028 0.000 1.163 302 A CA 1.531 53.504 52.037 -0.107 0.000 0.646 302 A CB -1.327 17.249 19.000 -0.706 0.000 0.806 302 A HN 0.933 nan 8.150 nan 0.000 0.448 303 c N -0.074 118.632 118.600 0.176 0.000 2.440 303 c HA -0.044 4.672 4.570 0.244 0.000 0.278 303 c C 2.774 176.873 174.090 0.016 0.000 1.295 303 c CA 1.229 57.692 56.329 0.223 0.000 1.738 303 c CB -1.236 41.367 42.510 0.156 0.000 1.987 303 c HN 0.628 nan 8.230 nan 0.000 0.492 304 R N 0.920 121.334 120.500 -0.145 0.000 2.062 304 R HA -0.020 4.466 4.340 0.244 0.000 0.231 304 R C 2.650 178.657 176.300 -0.489 0.000 1.136 304 R CA 1.581 57.444 56.100 -0.395 0.000 0.948 304 R CB -0.763 29.144 30.300 -0.654 0.000 0.845 304 R HN 0.594 nan 8.270 nan 0.000 0.430 305 A N 1.420 123.978 122.820 -0.438 0.000 1.917 305 A HA -0.166 4.300 4.320 0.244 0.000 0.219 305 A C 2.268 179.839 177.584 -0.023 0.000 1.182 305 A CA 1.962 53.936 52.037 -0.105 0.000 0.633 305 A CB -0.566 18.434 19.000 -0.000 0.000 0.819 305 A HN 0.431 nan 8.150 nan 0.000 0.448 306 A N -1.794 121.028 122.820 0.003 0.000 2.169 306 A HA 0.240 4.706 4.320 0.244 0.000 0.212 306 A C 1.049 178.656 177.584 0.040 0.000 1.153 306 A CA 0.868 52.938 52.037 0.055 0.000 0.756 306 A CB -0.325 18.771 19.000 0.160 0.000 0.813 306 A HN 0.492 nan 8.150 nan 0.000 0.471 307 K N -1.305 119.102 120.400 0.012 0.000 3.117 307 K HA -0.152 4.314 4.320 0.244 0.000 0.269 307 K C -1.001 175.611 176.600 0.021 0.000 1.098 307 K CA 0.190 56.483 56.287 0.011 0.000 0.785 307 K CB -1.875 30.636 32.500 0.019 0.000 1.242 307 K HN 0.321 nan 8.250 nan 0.000 0.491 308 L N 1.769 123.013 121.223 0.036 0.000 2.540 308 L HA -0.012 4.474 4.340 0.244 0.000 0.276 308 L C 0.991 177.868 176.870 0.012 0.000 1.212 308 L CA 1.121 55.982 54.840 0.035 0.000 0.893 308 L CB 0.356 42.452 42.059 0.062 0.000 1.138 308 L HN 0.126 nan 8.230 nan 0.000 0.491 309 Q N 2.281 122.082 119.800 0.002 0.000 2.274 309 Q HA 0.159 4.646 4.340 0.244 0.000 0.256 309 Q C -0.047 175.939 176.000 -0.024 0.000 0.927 309 Q CA -0.472 55.325 55.803 -0.010 0.000 0.939 309 Q CB 0.567 29.296 28.738 -0.014 0.000 1.201 309 Q HN 0.525 nan 8.270 nan 0.000 0.426 310 D N 1.305 121.692 120.400 -0.022 0.000 2.740 310 D HA -0.187 4.599 4.640 0.244 0.000 0.231 310 D C -0.886 175.390 176.300 -0.041 0.000 1.194 310 D CA 0.239 54.221 54.000 -0.030 0.000 0.673 310 D CB -0.798 39.977 40.800 -0.042 0.000 0.995 310 D HN 0.604 nan 8.370 nan 0.000 0.411 311 c N -0.257 118.326 118.600 -0.028 0.000 2.534 311 c HA 0.846 5.562 4.570 0.244 0.000 0.385 311 c C 0.584 174.659 174.090 -0.026 0.000 1.264 311 c CA -0.522 55.783 56.329 -0.040 0.000 2.342 311 c CB 1.412 43.904 42.510 -0.029 0.000 2.564 311 c HN 0.462 nan 8.230 nan 0.000 0.603 312 T N 4.301 118.831 114.554 -0.039 0.000 2.881 312 T HA 0.588 5.084 4.350 0.244 0.000 0.290 312 T C -0.417 174.293 174.700 0.016 0.000 1.000 312 T CA -0.264 61.846 62.100 0.017 0.000 0.978 312 T CB 1.256 70.109 68.868 -0.025 0.000 0.997 312 T HN 0.780 nan 8.240 nan 0.000 0.443 313 M N 2.909 122.568 119.600 0.099 0.000 2.598 313 M HA 0.684 5.311 4.480 0.244 0.000 0.317 313 M C -1.400 175.018 176.300 0.197 0.000 1.179 313 M CA -1.184 54.165 55.300 0.081 0.000 0.936 313 M CB 2.128 34.767 32.600 0.066 0.000 1.713 313 M HN 0.318 nan 8.290 nan 0.000 0.460 314 L N 2.434 123.736 121.223 0.132 0.000 2.406 314 L HA 0.684 5.170 4.340 0.244 0.000 0.272 314 L C -1.491 175.392 176.870 0.022 0.000 0.980 314 L CA -0.486 54.425 54.840 0.119 0.000 0.831 314 L CB 1.901 44.058 42.059 0.163 0.000 1.253 314 L HN 0.525 nan 8.230 nan 0.000 0.406 315 V N 4.281 124.193 119.914 -0.004 0.000 2.540 315 V HA 0.588 4.854 4.120 0.244 0.000 0.302 315 V C -0.743 175.203 176.094 -0.247 0.000 1.035 315 V CA -0.643 61.633 62.300 -0.039 0.000 0.873 315 V CB 1.922 33.815 31.823 0.117 0.000 0.992 315 V HN 0.801 nan 8.190 nan 0.000 0.428 316 N N 3.478 121.967 118.700 -0.352 0.000 2.576 316 N HA 0.612 5.498 4.740 0.244 0.000 0.269 316 N C 0.622 175.999 175.510 -0.222 0.000 1.058 316 N CA 0.451 53.059 53.050 -0.736 0.000 0.860 316 N CB 1.796 39.640 38.487 -1.072 0.000 1.249 316 N HN 1.029 nan 8.380 nan 0.000 0.525 317 G N 2.472 111.325 108.800 0.089 0.000 2.665 317 G HA2 -0.417 3.689 3.960 0.244 0.000 0.326 317 G HA3 -0.417 3.689 3.960 0.244 0.000 0.326 317 G C 0.538 175.297 174.900 -0.236 0.000 1.231 317 G CA 0.918 46.041 45.100 0.038 0.000 0.992 317 G HN 0.666 nan 8.290 nan 0.000 0.549 318 D N 1.244 121.435 120.400 -0.348 0.000 2.339 318 D HA 0.093 4.879 4.640 0.244 0.000 0.217 318 D C 0.251 176.431 176.300 -0.201 0.000 1.050 318 D CA 0.675 54.307 54.000 -0.614 0.000 0.856 318 D CB -0.048 40.361 40.800 -0.651 0.000 0.922 318 D HN 0.436 nan 8.370 nan 0.000 0.518 319 D N 0.861 121.192 120.400 -0.116 0.000 2.280 319 D HA 0.288 5.074 4.640 0.244 0.000 0.243 319 D C -1.093 175.190 176.300 -0.029 0.000 1.129 319 D CA -0.569 53.405 54.000 -0.043 0.000 0.848 319 D CB 1.288 42.056 40.800 -0.053 0.000 1.107 319 D HN 0.038 nan 8.370 nan 0.000 0.471 320 L N 5.457 126.707 121.223 0.045 0.000 2.409 320 L HA 0.487 4.974 4.340 0.244 0.000 0.272 320 L C -1.706 175.168 176.870 0.006 0.000 0.980 320 L CA -0.741 54.134 54.840 0.058 0.000 0.826 320 L CB 1.763 43.928 42.059 0.177 0.000 1.268 320 L HN 0.158 nan 8.230 nan 0.000 0.407 321 V N 6.066 125.937 119.914 -0.071 0.000 2.735 321 V HA 0.819 5.085 4.120 0.244 0.000 0.310 321 V C -1.424 174.493 176.094 -0.295 0.000 1.061 321 V CA -0.361 61.831 62.300 -0.180 0.000 0.913 321 V CB 2.341 34.099 31.823 -0.110 0.000 1.005 321 V HN 0.587 nan 8.190 nan 0.000 0.428 322 V N 7.551 127.096 119.914 -0.616 0.000 2.540 322 V HA 0.586 4.852 4.120 0.244 0.000 0.302 322 V C -0.345 175.478 176.094 -0.453 0.000 1.035 322 V CA -0.444 61.480 62.300 -0.626 0.000 0.873 322 V CB 1.744 32.917 31.823 -1.082 0.000 0.992 322 V HN 0.780 nan 8.190 nan 0.000 0.428 323 I N 4.981 125.416 120.570 -0.226 0.000 2.433 323 I HA 0.737 5.053 4.170 0.244 0.000 0.292 323 I C -0.051 175.979 176.117 -0.145 0.000 1.001 323 I CA -0.280 60.941 61.300 -0.133 0.000 1.119 323 I CB 1.692 39.666 38.000 -0.043 0.000 1.289 323 I HN 0.920 nan 8.210 nan 0.000 0.438 324 C N 2.220 121.432 119.300 -0.147 0.000 3.316 324 C HA 0.633 5.239 4.460 0.244 0.000 0.360 324 C C -0.533 174.371 174.990 -0.143 0.000 1.560 324 C CA -0.897 58.050 59.018 -0.118 0.000 1.229 324 C CB 1.373 29.081 27.740 -0.053 0.000 1.823 324 C HN 0.724 nan 8.230 nan 0.000 0.440 325 E N 1.470 121.612 120.200 -0.097 0.000 2.180 325 E HA 0.456 4.952 4.350 0.244 0.000 0.283 325 E C 0.199 176.773 176.600 -0.045 0.000 1.061 325 E CA 0.487 56.831 56.400 -0.093 0.000 0.861 325 E CB 1.027 30.685 29.700 -0.070 0.000 1.056 325 E HN 0.793 nan 8.360 nan 0.000 0.407 326 S N 3.001 118.683 115.700 -0.029 0.000 2.568 326 S HA 0.329 4.945 4.470 0.244 0.000 0.282 326 S C 0.281 174.896 174.600 0.024 0.000 1.338 326 S CA 0.255 58.487 58.200 0.053 0.000 1.045 326 S CB 0.575 63.869 63.200 0.157 0.000 0.873 326 S HN 0.580 nan 8.310 nan 0.000 0.516 327 A N 3.246 126.088 122.820 0.038 0.000 2.631 327 A HA 0.655 5.121 4.320 0.244 0.000 0.294 327 A C 0.776 178.368 177.584 0.013 0.000 1.156 327 A CA 0.185 52.230 52.037 0.015 0.000 0.963 327 A CB -0.815 18.192 19.000 0.012 0.000 1.202 327 A HN 1.907 nan 8.150 nan 0.000 0.523 328 G N -1.392 107.416 108.800 0.015 0.000 2.663 328 G HA2 -0.068 4.039 3.960 0.244 0.000 0.686 328 G HA3 -0.068 4.039 3.960 0.244 0.000 0.686 328 G C 0.464 175.373 174.900 0.016 0.000 1.246 328 G CA -0.199 44.892 45.100 -0.015 0.000 0.795 328 G HN 0.425 nan 8.290 nan 0.000 0.627 329 T N 0.975 115.507 114.554 -0.037 0.000 2.720 329 T HA -0.060 4.436 4.350 0.244 0.000 0.268 329 T C 3.030 177.761 174.700 0.052 0.000 1.037 329 T CA 3.782 65.891 62.100 0.014 0.000 1.144 329 T CB -0.413 68.417 68.868 -0.063 0.000 0.864 329 T HN 1.413 nan 8.240 nan 0.000 0.444 330 Q N 0.948 120.760 119.800 0.019 0.000 2.212 330 Q HA 0.009 4.495 4.340 0.244 0.000 0.199 330 Q C 2.017 178.028 176.000 0.018 0.000 0.950 330 Q CA 1.347 57.160 55.803 0.017 0.000 0.863 330 Q CB -0.582 28.159 28.738 0.004 0.000 0.944 330 Q HN 0.632 nan 8.270 nan 0.000 0.465 331 E N 1.371 121.582 120.200 0.019 0.000 2.107 331 E HA -0.083 4.413 4.350 0.244 0.000 0.191 331 E C 1.727 178.340 176.600 0.022 0.000 0.982 331 E CA 1.175 57.585 56.400 0.017 0.000 0.809 331 E CB 0.047 29.756 29.700 0.014 0.000 0.756 331 E HN 0.644 nan 8.360 nan 0.000 0.459 332 D N 0.399 120.826 120.400 0.046 0.000 2.097 332 D HA -0.140 4.647 4.640 0.244 0.000 0.195 332 D C 1.864 178.161 176.300 -0.005 0.000 0.989 332 D CA 1.586 55.612 54.000 0.044 0.000 0.827 332 D CB -0.437 40.445 40.800 0.136 0.000 0.966 332 D HN 0.207 nan 8.370 nan 0.000 0.456 333 A N 0.957 123.786 122.820 0.015 0.000 1.908 333 A HA -0.088 4.379 4.320 0.244 0.000 0.218 333 A C 2.298 179.867 177.584 -0.025 0.000 1.181 333 A CA 2.403 54.432 52.037 -0.012 0.000 0.627 333 A CB -0.736 18.270 19.000 0.011 0.000 0.818 333 A HN 0.249 nan 8.150 nan 0.000 0.445 334 A N -0.736 122.078 122.820 -0.010 0.000 1.855 334 A HA -0.048 4.418 4.320 0.244 0.000 0.215 334 A C 2.438 180.015 177.584 -0.012 0.000 1.191 334 A CA 1.975 54.007 52.037 -0.008 0.000 0.613 334 A CB -1.045 17.954 19.000 -0.001 0.000 0.829 334 A HN 0.443 nan 8.150 nan 0.000 0.442 335 S N -0.138 115.554 115.700 -0.012 0.000 2.368 335 S HA -0.204 4.412 4.470 0.244 0.000 0.226 335 S C 1.844 176.428 174.600 -0.027 0.000 1.044 335 S CA 1.759 59.954 58.200 -0.009 0.000 1.062 335 S CB -0.536 62.660 63.200 -0.007 0.000 0.931 335 S HN 0.484 nan 8.310 nan 0.000 0.440 336 L N 0.662 121.814 121.223 -0.119 0.000 2.131 336 L HA -0.094 4.392 4.340 0.244 0.000 0.210 336 L C 2.723 179.567 176.870 -0.042 0.000 1.092 336 L CA 1.079 55.789 54.840 -0.216 0.000 0.759 336 L CB -0.313 41.513 42.059 -0.389 0.000 0.903 336 L HN 0.241 nan 8.230 nan 0.000 0.435 337 R N -0.846 119.639 120.500 -0.025 0.000 2.091 337 R HA -0.164 4.323 4.340 0.244 0.000 0.238 337 R C 2.156 178.468 176.300 0.019 0.000 1.136 337 R CA 1.541 57.644 56.100 0.005 0.000 0.959 337 R CB -0.431 29.866 30.300 -0.005 0.000 0.856 337 R HN 0.222 nan 8.270 nan 0.000 0.437 338 V N 0.470 120.396 119.914 0.021 0.000 2.323 338 V HA -0.220 4.046 4.120 0.244 0.000 0.244 338 V C 1.901 177.997 176.094 0.004 0.000 1.041 338 V CA 1.563 63.867 62.300 0.007 0.000 1.025 338 V CB -0.607 31.224 31.823 0.013 0.000 0.656 338 V HN 0.203 nan 8.190 nan 0.000 0.451 339 F N 1.771 121.669 119.950 -0.086 0.000 2.043 339 F HA -0.320 4.353 4.527 0.242 0.000 0.297 339 F C 2.511 178.247 175.800 -0.106 0.000 1.118 339 F CA 2.661 60.605 58.000 -0.093 0.000 1.202 339 F CB -0.732 38.205 39.000 -0.105 0.000 0.965 339 F HN 0.139 nan 8.300 nan 0.000 0.482 340 T N -0.077 114.546 114.554 0.116 0.000 2.720 340 T HA -0.235 4.261 4.350 0.244 0.000 0.268 340 T C 1.716 176.396 174.700 -0.032 0.000 1.037 340 T CA 1.837 64.010 62.100 0.123 0.000 1.144 340 T CB -0.437 68.566 68.868 0.226 0.000 0.864 340 T HN 0.416 nan 8.240 nan 0.000 0.444 341 E N 0.945 121.104 120.200 -0.067 0.000 2.077 341 E HA -0.082 4.414 4.350 0.244 0.000 0.193 341 E C 2.580 179.043 176.600 -0.229 0.000 0.989 341 E CA 1.027 57.360 56.400 -0.112 0.000 0.800 341 E CB -0.250 29.397 29.700 -0.088 0.000 0.746 341 E HN 0.501 nan 8.360 nan 0.000 0.452 342 A N 1.325 123.952 122.820 -0.321 0.000 1.858 342 A HA -0.205 4.262 4.320 0.244 0.000 0.216 342 A C 2.180 179.328 177.584 -0.727 0.000 1.190 342 A CA 1.422 53.120 52.037 -0.565 0.000 0.617 342 A CB -0.398 18.312 19.000 -0.484 0.000 0.827 342 A HN 0.123 nan 8.150 nan 0.000 0.443 343 M N -0.200 119.084 119.600 -0.526 0.000 2.144 343 M HA -0.140 4.487 4.480 0.244 0.000 0.260 343 M C 2.170 178.400 176.300 -0.117 0.000 1.067 343 M CA 2.117 57.241 55.300 -0.293 0.000 1.095 343 M CB -2.001 30.337 32.600 -0.437 0.000 1.365 343 M HN 0.466 nan 8.290 nan 0.000 0.406 344 T N 0.063 114.543 114.554 -0.123 0.000 2.746 344 T HA -0.102 4.394 4.350 0.244 0.000 0.267 344 T C 1.984 176.621 174.700 -0.106 0.000 1.039 344 T CA 1.091 63.153 62.100 -0.063 0.000 1.142 344 T CB -0.193 68.647 68.868 -0.048 0.000 0.866 344 T HN 0.382 nan 8.240 nan 0.000 0.444 345 R N 0.047 120.415 120.500 -0.220 0.000 2.120 345 R HA -0.069 4.418 4.340 0.244 0.000 0.234 345 R C 1.643 177.864 176.300 -0.132 0.000 1.123 345 R CA 1.137 57.101 56.100 -0.227 0.000 0.975 345 R CB -0.290 29.799 30.300 -0.351 0.000 0.866 345 R HN 0.428 nan 8.270 nan 0.000 0.446 346 Y N 0.168 120.400 120.300 -0.113 0.000 2.502 346 Y HA 0.083 4.780 4.550 0.244 0.000 0.295 346 Y C 0.902 176.744 175.900 -0.097 0.000 1.193 346 Y CA -0.389 57.634 58.100 -0.128 0.000 1.295 346 Y CB -0.288 38.123 38.460 -0.081 0.000 1.059 346 Y HN -0.045 nan 8.280 nan 0.000 0.514 347 S N -0.008 115.724 115.700 0.053 0.000 3.797 347 S HA -0.138 4.479 4.470 0.244 0.000 0.374 347 S C 0.054 174.675 174.600 0.034 0.000 0.970 347 S CA 0.487 58.704 58.200 0.029 0.000 1.177 347 S CB -1.380 61.822 63.200 0.003 0.000 0.891 347 S HN 0.664 nan 8.310 nan 0.000 0.491 348 A N 1.789 124.657 122.820 0.079 0.000 3.410 348 A HA 0.576 5.042 4.320 0.244 0.000 0.276 348 A C -2.245 175.483 177.584 0.239 0.000 0.995 348 A CA -0.799 51.328 52.037 0.150 0.000 0.934 348 A CB 0.872 20.006 19.000 0.223 0.000 1.191 348 A HN 0.445 nan 8.150 nan 0.000 0.511 349 P HA 0.297 nan 4.420 nan 0.000 0.272 349 P C -2.880 174.491 177.300 0.118 0.000 1.230 349 P CA -1.131 62.043 63.100 0.123 0.000 0.788 349 P CB 0.412 32.111 31.700 -0.003 0.000 0.949 350 P HA 0.094 nan 4.420 nan 0.000 0.277 350 P C 0.642 177.868 177.300 -0.124 0.000 1.240 350 P CA 0.107 63.090 63.100 -0.195 0.000 0.798 350 P CB 0.731 32.327 31.700 -0.173 0.000 0.979 351 G N 1.832 110.544 108.800 -0.146 0.000 2.535 351 G HA2 0.008 4.114 3.960 0.244 0.000 0.210 351 G HA3 0.008 4.114 3.960 0.244 0.000 0.210 351 G C -0.138 174.713 174.900 -0.081 0.000 1.593 351 G CA 0.027 45.079 45.100 -0.080 0.000 0.948 351 G HN 0.471 nan 8.290 nan 0.000 0.476 352 D N 2.530 122.883 120.400 -0.078 0.000 2.390 352 D HA 0.252 5.038 4.640 0.244 0.000 0.249 352 D C -2.055 174.192 176.300 -0.088 0.000 1.144 352 D CA -0.667 53.295 54.000 -0.063 0.000 0.880 352 D CB 1.341 42.115 40.800 -0.043 0.000 1.182 352 D HN 0.060 nan 8.370 nan 0.000 0.451 353 P HA 0.156 nan 4.420 nan 0.000 0.271 353 P C -2.423 174.864 177.300 -0.020 0.000 1.218 353 P CA -1.147 61.931 63.100 -0.037 0.000 0.780 353 P CB -0.151 31.542 31.700 -0.012 0.000 0.901 354 P HA 0.139 nan 4.420 nan 0.000 0.271 354 P C -0.548 176.724 177.300 -0.046 0.000 1.218 354 P CA 0.191 63.307 63.100 0.027 0.000 0.780 354 P CB 0.724 32.448 31.700 0.040 0.000 0.901 355 Q N 1.997 121.790 119.800 -0.012 0.000 2.356 355 Q HA 0.400 4.887 4.340 0.244 0.000 0.270 355 Q C -2.410 173.575 176.000 -0.024 0.000 1.058 355 Q CA -1.981 53.807 55.803 -0.026 0.000 0.802 355 Q CB 2.337 31.078 28.738 0.006 0.000 1.303 355 Q HN 0.379 nan 8.270 nan 0.000 0.444 356 P HA 0.138 nan 4.420 nan 0.000 0.271 356 P C -0.558 176.585 177.300 -0.262 0.000 1.216 356 P CA -0.036 62.968 63.100 -0.160 0.000 0.771 356 P CB 1.114 32.706 31.700 -0.181 0.000 0.864 357 E N 2.042 122.050 120.200 -0.320 0.000 2.238 357 E HA 0.223 4.719 4.350 0.244 0.000 0.267 357 E C -0.520 175.883 176.600 -0.328 0.000 0.887 357 E CA -0.447 55.810 56.400 -0.239 0.000 0.769 357 E CB 1.476 31.148 29.700 -0.047 0.000 1.187 357 E HN 0.446 nan 8.360 nan 0.000 0.416 358 Y N -0.313 120.124 120.300 0.228 0.000 2.557 358 Y HA 0.174 4.871 4.550 0.245 0.000 0.247 358 Y C 0.274 176.387 175.900 0.355 0.000 1.164 358 Y CA -0.405 57.880 58.100 0.307 0.000 1.218 358 Y CB 1.018 39.573 38.460 0.158 0.000 1.210 358 Y HN 0.257 nan 8.280 nan 0.000 0.529 359 D N 0.546 121.087 120.400 0.235 0.000 2.481 359 D HA 0.119 4.905 4.640 0.244 0.000 0.246 359 D C 0.745 176.813 176.300 -0.386 0.000 1.109 359 D CA -0.295 53.703 54.000 -0.002 0.000 0.845 359 D CB 1.856 42.663 40.800 0.010 0.000 1.160 359 D HN 0.127 nan 8.370 nan 0.000 0.534 360 L N 4.502 125.154 121.223 -0.952 0.000 2.043 360 L HA -0.123 4.363 4.340 0.244 0.000 0.212 360 L C 1.662 178.185 176.870 -0.579 0.000 1.075 360 L CA 1.970 56.071 54.840 -1.232 0.000 0.752 360 L CB -0.303 40.794 42.059 -1.603 0.000 0.891 360 L HN 0.514 nan 8.230 nan 0.000 0.432 361 E N -0.703 119.262 120.200 -0.391 0.000 2.265 361 E HA -0.169 4.327 4.350 0.244 0.000 0.196 361 E C 1.938 178.438 176.600 -0.167 0.000 0.996 361 E CA 0.956 57.216 56.400 -0.233 0.000 0.832 361 E CB -0.177 29.436 29.700 -0.146 0.000 0.756 361 E HN 0.553 nan 8.360 nan 0.000 0.491 362 L N 0.897 122.025 121.223 -0.159 0.000 2.592 362 L HA 0.184 4.670 4.340 0.244 0.000 0.227 362 L C 0.655 177.471 176.870 -0.090 0.000 1.127 362 L CA -0.112 54.671 54.840 -0.095 0.000 0.884 362 L CB 0.160 42.187 42.059 -0.053 0.000 1.065 362 L HN 0.019 nan 8.230 nan 0.000 0.457 363 I N 0.184 120.673 120.570 -0.135 0.000 2.325 363 I HA 0.112 4.428 4.170 0.244 0.000 0.291 363 I C 0.034 176.102 176.117 -0.082 0.000 1.019 363 I CA 0.110 61.349 61.300 -0.103 0.000 1.302 363 I CB 1.314 39.233 38.000 -0.135 0.000 1.401 363 I HN -0.096 nan 8.210 nan 0.000 0.485 364 T N 5.209 119.737 114.554 -0.044 0.000 2.749 364 T HA 0.424 4.920 4.350 0.244 0.000 0.287 364 T C -0.130 174.563 174.700 -0.012 0.000 0.970 364 T CA -0.560 61.525 62.100 -0.026 0.000 0.980 364 T CB 0.862 69.722 68.868 -0.015 0.000 0.924 364 T HN 0.746 nan 8.240 nan 0.000 0.456 365 S N 0.954 116.649 115.700 -0.009 0.000 2.541 365 S HA 0.421 5.037 4.470 0.244 0.000 0.280 365 S C 0.174 174.786 174.600 0.020 0.000 1.112 365 S CA -0.817 57.382 58.200 -0.002 0.000 0.925 365 S CB 0.702 63.887 63.200 -0.026 0.000 1.067 365 S HN 0.877 nan 8.310 nan 0.000 0.479 366 C N 2.101 121.414 119.300 0.022 0.000 4.114 366 C HA -0.165 4.442 4.460 0.244 0.000 0.300 366 C C 1.435 176.494 174.990 0.114 0.000 1.423 366 C CA 0.726 59.780 59.018 0.060 0.000 2.034 366 C CB -3.331 24.440 27.740 0.050 0.000 1.299 366 C HN 1.639 nan 8.230 nan 0.000 0.727 367 S N -2.259 113.491 115.700 0.083 0.000 3.146 367 S HA -0.204 4.412 4.470 0.244 0.000 0.285 367 S C 0.305 174.951 174.600 0.076 0.000 1.293 367 S CA 1.385 59.631 58.200 0.077 0.000 1.137 367 S CB -0.906 62.355 63.200 0.101 0.000 1.357 367 S HN 1.024 nan 8.310 nan 0.000 0.678 368 S N 2.008 117.766 115.700 0.097 0.000 2.600 368 S HA 0.760 5.376 4.470 0.244 0.000 0.300 368 S C -0.280 174.344 174.600 0.041 0.000 1.087 368 S CA -0.874 57.398 58.200 0.119 0.000 0.965 368 S CB 1.748 65.096 63.200 0.248 0.000 1.089 368 S HN 0.590 nan 8.310 nan 0.000 0.496 369 N N -0.656 118.054 118.700 0.016 0.000 2.455 369 N HA 0.430 5.317 4.740 0.244 0.000 0.278 369 N C -1.395 174.052 175.510 -0.104 0.000 1.291 369 N CA -0.625 52.391 53.050 -0.057 0.000 0.780 369 N CB 0.955 39.395 38.487 -0.079 0.000 1.520 369 N HN 0.318 nan 8.380 nan 0.000 0.486 370 V N 0.551 120.364 119.914 -0.168 0.000 2.637 370 V HA 0.317 4.583 4.120 0.244 0.000 0.296 370 V C 0.584 176.530 176.094 -0.246 0.000 1.046 370 V CA 0.127 62.294 62.300 -0.223 0.000 1.066 370 V CB 0.740 32.400 31.823 -0.272 0.000 0.968 370 V HN 0.825 nan 8.190 nan 0.000 0.483 371 S N 2.754 118.215 115.700 -0.398 0.000 2.732 371 S HA 0.769 5.386 4.470 0.244 0.000 0.293 371 S C -1.182 173.292 174.600 -0.211 0.000 1.159 371 S CA -0.478 57.523 58.200 -0.331 0.000 0.847 371 S CB 2.068 65.037 63.200 -0.385 0.000 1.169 371 S HN 0.700 nan 8.310 nan 0.000 0.501 372 V N 1.425 121.338 119.914 -0.002 0.000 2.540 372 V HA 0.944 5.211 4.120 0.244 0.000 0.302 372 V C -0.271 175.862 176.094 0.064 0.000 1.035 372 V CA 0.122 62.413 62.300 -0.015 0.000 0.873 372 V CB 0.794 32.508 31.823 -0.183 0.000 0.992 372 V HN 1.156 nan 8.190 nan 0.000 0.428 373 A N 4.709 127.473 122.820 -0.093 0.000 2.475 373 A HA 0.946 5.412 4.320 0.244 0.000 0.281 373 A C -1.383 175.794 177.584 -0.678 0.000 1.263 373 A CA -0.639 51.148 52.037 -0.415 0.000 0.776 373 A CB 1.513 20.096 19.000 -0.696 0.000 1.347 373 A HN 1.033 nan 8.150 nan 0.000 0.443 374 H N -0.018 118.714 119.070 -0.563 0.000 2.524 374 H HA 0.485 5.188 4.556 0.245 0.000 0.353 374 H C -0.716 174.235 175.328 -0.628 0.000 1.136 374 H CA -0.303 55.413 56.048 -0.554 0.000 1.193 374 H CB 1.323 30.745 29.762 -0.566 0.000 1.558 374 H HN 0.820 nan 8.280 nan 0.000 0.515 375 D N 0.837 121.118 120.400 -0.199 0.000 2.478 375 D HA 0.291 5.077 4.640 0.244 0.000 0.274 375 D C 1.224 177.584 176.300 0.099 0.000 1.234 375 D CA -0.459 53.494 54.000 -0.079 0.000 1.069 375 D CB 0.375 41.145 40.800 -0.050 0.000 1.113 375 D HN 0.491 nan 8.370 nan 0.000 0.571 376 A N -0.644 122.246 122.820 0.116 0.000 2.070 376 A HA -0.094 4.373 4.320 0.244 0.000 0.220 376 A C 1.901 179.550 177.584 0.108 0.000 1.159 376 A CA 1.440 53.559 52.037 0.137 0.000 0.656 376 A CB -0.855 18.198 19.000 0.090 0.000 0.800 376 A HN 0.433 nan 8.150 nan 0.000 0.453 377 S N -1.995 113.755 115.700 0.084 0.000 2.528 377 S HA 0.363 4.979 4.470 0.244 0.000 0.219 377 S C 1.502 176.146 174.600 0.073 0.000 0.985 377 S CA 0.779 59.015 58.200 0.060 0.000 0.914 377 S CB 0.261 63.483 63.200 0.038 0.000 0.776 377 S HN 1.581 nan 8.310 nan 0.000 0.526 378 G N 1.837 110.707 108.800 0.117 0.000 2.194 378 G HA2 -0.272 3.834 3.960 0.244 0.000 0.236 378 G HA3 -0.272 3.834 3.960 0.244 0.000 0.236 378 G C 0.068 175.041 174.900 0.121 0.000 0.987 378 G CA 0.050 45.218 45.100 0.113 0.000 0.635 378 G HN 0.512 nan 8.290 nan 0.000 0.520 379 K N 1.476 121.921 120.400 0.074 0.000 2.379 379 K HA 0.414 4.881 4.320 0.244 0.000 0.284 379 K C 0.916 177.492 176.600 -0.040 0.000 1.044 379 K CA -0.638 55.669 56.287 0.033 0.000 0.974 379 K CB 0.229 32.725 32.500 -0.007 0.000 0.962 379 K HN 0.324 nan 8.250 nan 0.000 0.474 380 R N 2.090 122.530 120.500 -0.100 0.000 2.537 380 R HA 0.031 4.517 4.340 0.244 0.000 0.281 380 R C -0.630 175.437 176.300 -0.389 0.000 0.988 380 R CA 0.020 55.866 56.100 -0.424 0.000 1.077 380 R CB 0.516 30.583 30.300 -0.389 0.000 0.932 380 R HN 0.298 nan 8.270 nan 0.000 0.409 381 V N 4.573 124.223 119.914 -0.440 0.000 2.760 381 V HA 0.269 4.535 4.120 0.244 0.000 0.309 381 V C -1.074 174.862 176.094 -0.265 0.000 1.077 381 V CA -0.854 61.272 62.300 -0.290 0.000 0.910 381 V CB 1.716 33.438 31.823 -0.168 0.000 1.008 381 V HN 0.545 nan 8.190 nan 0.000 0.424 382 Y N 4.890 125.186 120.300 -0.006 0.000 2.320 382 Y HA 0.688 5.384 4.550 0.243 0.000 0.324 382 Y C -0.009 175.957 175.900 0.110 0.000 1.190 382 Y CA -0.327 57.774 58.100 0.002 0.000 1.215 382 Y CB 1.214 39.632 38.460 -0.070 0.000 1.221 382 Y HN 0.702 nan 8.280 nan 0.000 0.486 383 Y N -0.214 120.163 120.300 0.129 0.000 2.656 383 Y HA 0.636 5.329 4.550 0.240 0.000 0.334 383 Y C -2.266 173.696 175.900 0.102 0.000 1.179 383 Y CA -1.923 56.227 58.100 0.083 0.000 1.050 383 Y CB 0.690 39.177 38.460 0.045 0.000 1.308 383 Y HN 0.455 nan 8.280 nan 0.000 0.456 384 L N 2.460 123.778 121.223 0.159 0.000 2.265 384 L HA 0.660 5.146 4.340 0.244 0.000 0.288 384 L C 0.093 177.160 176.870 0.328 0.000 1.058 384 L CA 0.399 55.316 54.840 0.129 0.000 0.809 384 L CB 1.093 43.256 42.059 0.174 0.000 1.179 384 L HN 1.001 nan 8.230 nan 0.000 0.429 385 T N 4.734 119.396 114.554 0.180 0.000 2.841 385 T HA 0.858 5.354 4.350 0.244 0.000 0.276 385 T C -0.705 174.111 174.700 0.194 0.000 1.003 385 T CA -0.632 61.664 62.100 0.327 0.000 0.995 385 T CB 1.024 70.084 68.868 0.321 0.000 1.260 385 T HN 0.810 nan 8.240 nan 0.000 0.581 386 R N 0.457 121.016 120.500 0.098 0.000 2.752 386 R HA 0.463 4.949 4.340 0.244 0.000 0.271 386 R C -1.361 174.784 176.300 -0.259 0.000 1.026 386 R CA -1.009 55.030 56.100 -0.102 0.000 0.901 386 R CB 0.474 30.631 30.300 -0.238 0.000 1.243 386 R HN 0.525 nan 8.270 nan 0.000 0.463 387 D N 1.587 121.821 120.400 -0.276 0.000 2.458 387 D HA 0.046 4.833 4.640 0.244 0.000 0.243 387 D C -1.384 174.528 176.300 -0.647 0.000 1.146 387 D CA -1.304 52.473 54.000 -0.372 0.000 0.877 387 D CB 1.321 41.993 40.800 -0.213 0.000 1.176 387 D HN 0.342 nan 8.370 nan 0.000 0.461 388 P HA 0.007 nan 4.420 nan 0.000 0.249 388 P C 1.185 178.158 177.300 -0.544 0.000 1.229 388 P CA 0.205 62.594 63.100 -1.185 0.000 0.788 388 P CB 0.280 31.241 31.700 -1.232 0.000 1.072 389 T N -0.141 114.215 114.554 -0.331 0.000 2.635 389 T HA -0.142 4.354 4.350 0.244 0.000 0.267 389 T C 1.734 176.377 174.700 -0.094 0.000 1.040 389 T CA 2.444 64.451 62.100 -0.154 0.000 1.156 389 T CB -1.144 67.675 68.868 -0.081 0.000 0.863 389 T HN 0.202 nan 8.240 nan 0.000 0.430 390 T N 2.018 116.520 114.554 -0.087 0.000 2.812 390 T HA -0.023 4.473 4.350 0.244 0.000 0.264 390 T C -0.587 174.091 174.700 -0.036 0.000 1.042 390 T CA 0.966 63.050 62.100 -0.027 0.000 1.140 390 T CB -1.185 67.703 68.868 0.034 0.000 0.870 390 T HN 0.333 nan 8.240 nan 0.000 0.445 391 P HA -0.004 nan 4.420 nan 0.000 0.217 391 P C 1.373 178.727 177.300 0.091 0.000 1.148 391 P CA 0.944 64.073 63.100 0.047 0.000 0.828 391 P CB -0.151 31.588 31.700 0.066 0.000 0.783 392 L N -1.712 119.520 121.223 0.016 0.000 2.162 392 L HA 0.003 4.490 4.340 0.244 0.000 0.205 392 L C 2.468 179.392 176.870 0.090 0.000 1.086 392 L CA 1.038 55.914 54.840 0.059 0.000 0.778 392 L CB -1.059 40.994 42.059 -0.011 0.000 0.928 392 L HN -0.078 nan 8.230 nan 0.000 0.446 393 A N 0.641 123.500 122.820 0.064 0.000 1.883 393 A HA -0.221 4.245 4.320 0.244 0.000 0.217 393 A C 2.374 180.033 177.584 0.126 0.000 1.186 393 A CA 1.592 53.683 52.037 0.090 0.000 0.624 393 A CB -0.475 18.554 19.000 0.048 0.000 0.822 393 A HN 0.323 nan 8.150 nan 0.000 0.444 394 R N -0.574 119.973 120.500 0.079 0.000 2.096 394 R HA -0.044 4.442 4.340 0.244 0.000 0.235 394 R C 2.444 178.906 176.300 0.270 0.000 1.127 394 R CA 1.117 57.282 56.100 0.109 0.000 0.968 394 R CB -0.466 29.840 30.300 0.011 0.000 0.861 394 R HN 0.517 nan 8.270 nan 0.000 0.440 395 A N 1.482 124.484 122.820 0.304 0.000 1.898 395 A HA -0.077 4.390 4.320 0.244 0.000 0.216 395 A C 2.409 180.255 177.584 0.436 0.000 1.181 395 A CA 1.537 53.874 52.037 0.500 0.000 0.620 395 A CB -0.580 18.735 19.000 0.524 0.000 0.819 395 A HN 0.374 nan 8.150 nan 0.000 0.442 396 A N -1.288 121.687 122.820 0.258 0.000 1.908 396 A HA -0.212 4.254 4.320 0.244 0.000 0.218 396 A C 2.103 179.813 177.584 0.210 0.000 1.181 396 A CA 1.455 53.600 52.037 0.179 0.000 0.627 396 A CB -0.856 18.231 19.000 0.145 0.000 0.818 396 A HN 0.833 nan 8.150 nan 0.000 0.445 397 W N 0.841 122.199 121.300 0.097 0.000 2.379 397 W HA -0.129 4.678 4.660 0.245 0.000 0.307 397 W C 1.706 178.296 176.519 0.119 0.000 1.200 397 W CA 1.870 59.258 57.345 0.073 0.000 1.297 397 W CB -0.317 29.164 29.460 0.035 0.000 1.140 397 W HN 0.547 nan 8.180 nan 0.000 0.507 398 E N -0.773 119.721 120.200 0.489 0.000 2.338 398 E HA -0.133 4.363 4.350 0.244 0.000 0.197 398 E C 1.923 178.762 176.600 0.400 0.000 1.007 398 E CA 1.412 58.095 56.400 0.472 0.000 0.849 398 E CB -0.137 29.896 29.700 0.555 0.000 0.774 398 E HN 0.066 nan 8.360 nan 0.000 0.506 399 T N 0.076 114.820 114.554 0.316 0.000 2.915 399 T HA -0.073 4.424 4.350 0.244 0.000 0.269 399 T C 1.656 176.378 174.700 0.038 0.000 1.071 399 T CA 1.243 63.445 62.100 0.169 0.000 1.132 399 T CB 0.087 69.052 68.868 0.161 0.000 0.878 399 T HN 0.229 nan 8.240 nan 0.000 0.479 400 A N -0.107 122.694 122.820 -0.032 0.000 2.358 400 A HA 0.374 4.841 4.320 0.244 0.000 0.223 400 A C 0.871 178.341 177.584 -0.190 0.000 1.218 400 A CA -0.167 51.783 52.037 -0.145 0.000 0.942 400 A CB 0.619 19.485 19.000 -0.224 0.000 1.005 400 A HN 0.083 nan 8.150 nan 0.000 0.514 401 R N 0.281 120.709 120.500 -0.121 0.000 2.628 401 R HA 0.375 4.861 4.340 0.244 0.000 0.288 401 R C -1.503 174.844 176.300 0.077 0.000 0.980 401 R CA -0.495 55.557 56.100 -0.079 0.000 0.891 401 R CB 0.966 31.256 30.300 -0.017 0.000 1.188 401 R HN 0.555 nan 8.270 nan 0.000 0.450 402 H N 0.660 119.799 119.070 0.115 0.000 2.652 402 H HA 0.210 4.912 4.556 0.244 0.000 0.349 402 H C 0.449 175.847 175.328 0.116 0.000 1.099 402 H CA 0.225 56.345 56.048 0.119 0.000 1.417 402 H CB 1.025 30.833 29.762 0.076 0.000 1.457 402 H HN 0.540 nan 8.280 nan 0.000 0.568 403 T N -0.187 114.508 114.554 0.234 0.000 2.906 403 T HA 0.211 4.708 4.350 0.244 0.000 0.295 403 T C -1.910 172.794 174.700 0.006 0.000 1.075 403 T CA -1.984 60.183 62.100 0.113 0.000 1.005 403 T CB 1.714 70.653 68.868 0.120 0.000 1.136 403 T HN 0.290 nan 8.240 nan 0.000 0.498 404 P HA 0.155 nan 4.420 nan 0.000 0.221 404 P C -0.172 177.097 177.300 -0.052 0.000 1.150 404 P CA 0.321 63.322 63.100 -0.165 0.000 0.800 404 P CB 0.123 31.702 31.700 -0.202 0.000 0.787 405 V N 1.130 121.015 119.914 -0.048 0.000 2.483 405 V HA 0.235 4.501 4.120 0.244 0.000 0.297 405 V C -0.376 175.672 176.094 -0.078 0.000 1.027 405 V CA -0.867 61.397 62.300 -0.059 0.000 0.855 405 V CB 1.829 33.614 31.823 -0.064 0.000 0.995 405 V HN -0.031 nan 8.190 nan 0.000 0.424 406 N N 2.962 121.571 118.700 -0.152 0.000 2.521 406 N HA 0.080 4.966 4.740 0.244 0.000 0.236 406 N C 1.402 176.695 175.510 -0.362 0.000 1.067 406 N CA 0.250 53.139 53.050 -0.269 0.000 0.939 406 N CB 1.805 39.988 38.487 -0.507 0.000 1.201 406 N HN 0.846 nan 8.380 nan 0.000 0.511 407 S N 2.895 118.496 115.700 -0.165 0.000 2.370 407 S HA -0.146 4.471 4.470 0.244 0.000 0.226 407 S C 1.854 176.386 174.600 -0.114 0.000 1.033 407 S CA 0.583 58.725 58.200 -0.096 0.000 1.011 407 S CB -0.455 62.747 63.200 0.003 0.000 0.852 407 S HN 0.802 nan 8.310 nan 0.000 0.457 408 W N 1.196 122.392 121.300 -0.173 0.000 2.363 408 W HA -0.016 4.794 4.660 0.249 0.000 0.296 408 W C 1.794 178.209 176.519 -0.173 0.000 1.212 408 W CA 0.545 57.734 57.345 -0.261 0.000 1.260 408 W CB -1.081 27.829 29.460 -0.917 0.000 1.131 408 W HN 0.376 nan 8.180 nan 0.000 0.530 409 L N 2.832 123.405 121.223 -1.084 0.000 2.072 409 L HA 0.157 4.644 4.340 0.244 0.000 0.205 409 L C 2.681 179.335 176.870 -0.360 0.000 1.079 409 L CA 2.751 57.019 54.840 -0.953 0.000 0.752 409 L CB -1.365 39.889 42.059 -1.341 0.000 0.906 409 L HN 0.045 nan 8.230 nan 0.000 0.436 410 G N -0.601 108.023 108.800 -0.293 0.000 2.418 410 G HA2 -0.302 3.805 3.960 0.244 0.000 0.217 410 G HA3 -0.302 3.805 3.960 0.244 0.000 0.217 410 G C 1.462 176.356 174.900 -0.011 0.000 1.158 410 G CA 0.810 45.823 45.100 -0.145 0.000 0.771 410 G HN 0.446 nan 8.290 nan 0.000 0.545 411 N N 0.763 119.514 118.700 0.084 0.000 2.120 411 N HA -0.053 4.833 4.740 0.244 0.000 0.188 411 N C 2.306 177.937 175.510 0.201 0.000 1.024 411 N CA 0.899 54.119 53.050 0.284 0.000 0.852 411 N CB -0.263 38.468 38.487 0.408 0.000 1.003 411 N HN 0.336 nan 8.380 nan 0.000 0.424 412 I N 1.329 121.983 120.570 0.140 0.000 2.151 412 I HA -0.282 4.035 4.170 0.244 0.000 0.243 412 I C 2.155 178.307 176.117 0.059 0.000 1.080 412 I CA 1.140 62.505 61.300 0.109 0.000 1.339 412 I CB -0.408 37.726 38.000 0.223 0.000 1.039 412 I HN 0.056 nan 8.210 nan 0.000 0.409 413 I N 0.152 120.762 120.570 0.068 0.000 2.127 413 I HA -0.327 3.989 4.170 0.244 0.000 0.241 413 I C 2.610 178.809 176.117 0.136 0.000 1.075 413 I CA 1.483 62.850 61.300 0.112 0.000 1.334 413 I CB -0.255 37.792 38.000 0.079 0.000 1.040 413 I HN 0.257 nan 8.210 nan 0.000 0.405 414 M N -0.973 118.616 119.600 -0.018 0.000 2.334 414 M HA -0.083 4.544 4.480 0.244 0.000 0.266 414 M C 1.029 177.068 176.300 -0.434 0.000 1.082 414 M CA 1.606 56.764 55.300 -0.236 0.000 1.141 414 M CB -0.580 31.729 32.600 -0.486 0.000 1.380 414 M HN 0.199 nan 8.290 nan 0.000 0.440 415 Y N -0.593 119.697 120.300 -0.017 0.000 2.720 415 Y HA 0.488 5.193 4.550 0.258 0.000 0.268 415 Y C 1.822 177.462 175.900 -0.433 0.000 1.142 415 Y CA -0.389 57.588 58.100 -0.205 0.000 1.193 415 Y CB -0.941 37.344 38.460 -0.291 0.000 1.176 415 Y HN 0.137 nan 8.280 nan 0.000 0.542 416 A N 1.061 123.672 122.820 -0.348 0.000 1.917 416 A HA -0.166 4.300 4.320 0.244 0.000 0.219 416 A C -0.315 176.993 177.584 -0.460 0.000 1.182 416 A CA 1.703 53.491 52.037 -0.414 0.000 0.633 416 A CB -1.454 17.272 19.000 -0.457 0.000 0.819 416 A HN 0.264 nan 8.150 nan 0.000 0.448 417 P HA -0.007 nan 4.420 nan 0.000 0.230 417 P C 0.620 177.683 177.300 -0.395 0.000 1.158 417 P CA 1.324 64.172 63.100 -0.420 0.000 0.769 417 P CB -0.513 30.970 31.700 -0.363 0.000 0.807 418 T N -3.000 111.309 114.554 -0.409 0.000 2.899 418 T HA 0.150 4.646 4.350 0.244 0.000 0.295 418 T C 1.106 175.388 174.700 -0.697 0.000 1.033 418 T CA -0.709 61.096 62.100 -0.492 0.000 1.084 418 T CB 0.713 69.127 68.868 -0.758 0.000 0.979 418 T HN -0.184 nan 8.240 nan 0.000 0.532 419 L N 1.994 122.675 121.223 -0.904 0.000 2.042 419 L HA 0.001 4.487 4.340 0.244 0.000 0.210 419 L C 2.338 178.907 176.870 -0.502 0.000 1.076 419 L CA 1.778 56.060 54.840 -0.929 0.000 0.749 419 L CB -0.830 40.618 42.059 -1.018 0.000 0.893 419 L HN 0.925 nan 8.230 nan 0.000 0.432 420 W N -1.209 119.886 121.300 -0.342 0.000 2.494 420 W HA 0.176 4.982 4.660 0.243 0.000 0.286 420 W C 2.000 178.401 176.519 -0.196 0.000 1.218 420 W CA 0.616 57.805 57.345 -0.260 0.000 1.313 420 W CB -1.268 28.070 29.460 -0.203 0.000 1.105 420 W HN 0.281 nan 8.180 nan 0.000 0.561 421 A N 1.908 124.263 122.820 -0.776 0.000 1.930 421 A HA -0.128 4.338 4.320 0.244 0.000 0.217 421 A C 2.250 179.690 177.584 -0.241 0.000 1.175 421 A CA 1.682 53.417 52.037 -0.504 0.000 0.627 421 A CB -0.698 17.873 19.000 -0.714 0.000 0.815 421 A HN 0.310 nan 8.150 nan 0.000 0.443 422 R N -1.207 119.073 120.500 -0.366 0.000 2.055 422 R HA 0.116 4.602 4.340 0.244 0.000 0.226 422 R C 2.242 178.392 176.300 -0.250 0.000 1.135 422 R CA 1.547 57.440 56.100 -0.345 0.000 0.959 422 R CB -0.301 29.635 30.300 -0.608 0.000 0.854 422 R HN 0.487 nan 8.270 nan 0.000 0.431 423 M N -0.187 119.171 119.600 -0.403 0.000 2.288 423 M HA 0.006 4.632 4.480 0.244 0.000 0.266 423 M C 1.881 178.167 176.300 -0.024 0.000 1.072 423 M CA 1.402 56.592 55.300 -0.184 0.000 1.132 423 M CB 0.200 32.647 32.600 -0.255 0.000 1.386 423 M HN 0.142 nan 8.290 nan 0.000 0.432 424 I N -0.896 119.513 120.570 -0.267 0.000 3.132 424 I HA -0.082 4.234 4.170 0.244 0.000 0.255 424 I C 2.055 178.062 176.117 -0.184 0.000 1.118 424 I CA 0.383 61.271 61.300 -0.688 0.000 1.463 424 I CB -0.261 37.256 38.000 -0.805 0.000 1.356 424 I HN 0.138 nan 8.210 nan 0.000 0.463 425 L N 0.425 121.697 121.223 0.081 0.000 2.027 425 L HA -0.175 4.311 4.340 0.244 0.000 0.206 425 L C 2.675 179.846 176.870 0.502 0.000 1.074 425 L CA 1.610 56.667 54.840 0.362 0.000 0.745 425 L CB -0.375 41.914 42.059 0.384 0.000 0.898 425 L HN 0.272 nan 8.230 nan 0.000 0.433 426 M N -1.005 118.861 119.600 0.443 0.000 2.099 426 M HA -0.163 4.464 4.480 0.244 0.000 0.262 426 M C 2.334 179.155 176.300 0.868 0.000 1.067 426 M CA 1.908 57.591 55.300 0.638 0.000 1.124 426 M CB -0.569 32.239 32.600 0.346 0.000 1.353 426 M HN 0.222 nan 8.290 nan 0.000 0.410 427 T N -1.147 113.893 114.554 0.809 0.000 2.652 427 T HA -0.245 4.252 4.350 0.244 0.000 0.267 427 T C 1.677 176.675 174.700 0.496 0.000 1.039 427 T CA 2.038 64.568 62.100 0.718 0.000 1.153 427 T CB -0.586 68.732 68.868 0.749 0.000 0.863 427 T HN 0.468 nan 8.240 nan 0.000 0.428 428 H N 0.315 119.576 119.070 0.318 0.000 2.293 428 H HA -0.011 4.691 4.556 0.243 0.000 0.300 428 H C 1.815 176.999 175.328 -0.239 0.000 1.082 428 H CA 1.628 57.717 56.048 0.069 0.000 1.308 428 H CB -0.479 29.216 29.762 -0.111 0.000 1.375 428 H HN 0.366 nan 8.280 nan 0.000 0.495 429 F N -1.108 118.779 119.950 -0.105 0.000 2.234 429 F HA -0.003 4.672 4.527 0.247 0.000 0.296 429 F C 2.036 177.601 175.800 -0.391 0.000 1.089 429 F CA 0.563 58.240 58.000 -0.538 0.000 1.343 429 F CB -0.571 37.663 39.000 -1.276 0.000 1.040 429 F HN 0.134 nan 8.300 nan 0.000 0.498 430 F N -0.321 119.708 119.950 0.132 0.000 2.126 430 F HA -0.251 4.421 4.527 0.241 0.000 0.299 430 F C 2.783 178.599 175.800 0.026 0.000 1.096 430 F CA 1.720 59.815 58.000 0.158 0.000 1.255 430 F CB -0.977 38.229 39.000 0.343 0.000 0.997 430 F HN -0.124 nan 8.300 nan 0.000 0.479 431 S N 0.427 116.194 115.700 0.112 0.000 2.359 431 S HA -0.225 4.391 4.470 0.244 0.000 0.223 431 S C 2.115 176.658 174.600 -0.095 0.000 1.039 431 S CA 1.700 59.887 58.200 -0.021 0.000 1.042 431 S CB -0.530 62.630 63.200 -0.067 0.000 0.915 431 S HN 0.284 nan 8.310 nan 0.000 0.439 432 I N 1.206 121.643 120.570 -0.221 0.000 2.099 432 I HA -0.219 4.097 4.170 0.244 0.000 0.239 432 I C 2.214 178.276 176.117 -0.091 0.000 1.066 432 I CA 1.329 62.501 61.300 -0.214 0.000 1.324 432 I CB -0.405 37.377 38.000 -0.364 0.000 1.037 432 I HN 0.312 nan 8.210 nan 0.000 0.401 433 L N 0.012 121.190 121.223 -0.076 0.000 2.083 433 L HA -0.224 4.262 4.340 0.244 0.000 0.209 433 L C 2.572 179.462 176.870 0.034 0.000 1.083 433 L CA 1.134 55.967 54.840 -0.011 0.000 0.752 433 L CB -0.581 41.455 42.059 -0.039 0.000 0.899 433 L HN 0.298 nan 8.230 nan 0.000 0.433 434 L N 0.087 121.346 121.223 0.059 0.000 1.990 434 L HA -0.265 4.221 4.340 0.244 0.000 0.213 434 L C 2.864 179.752 176.870 0.030 0.000 1.072 434 L CA 1.565 56.447 54.840 0.070 0.000 0.755 434 L CB -0.627 41.475 42.059 0.072 0.000 0.889 434 L HN 0.270 nan 8.230 nan 0.000 0.432 435 A N -1.258 121.564 122.820 0.004 0.000 2.024 435 A HA -0.186 4.280 4.320 0.244 0.000 0.220 435 A C 1.856 179.442 177.584 0.003 0.000 1.164 435 A CA 1.356 53.388 52.037 -0.008 0.000 0.643 435 A CB -0.200 18.781 19.000 -0.032 0.000 0.806 435 A HN 0.529 nan 8.150 nan 0.000 0.451 436 Q N -1.613 118.195 119.800 0.013 0.000 2.198 436 Q HA 0.279 4.766 4.340 0.244 0.000 0.209 436 Q C 0.435 176.456 176.000 0.035 0.000 0.848 436 Q CA 0.799 56.617 55.803 0.026 0.000 0.974 436 Q CB -0.429 28.331 28.738 0.036 0.000 1.115 436 Q HN 0.925 nan 8.270 nan 0.000 0.494 437 E N 1.331 121.553 120.200 0.037 0.000 2.294 437 E HA -0.273 4.223 4.350 0.244 0.000 0.228 437 E C 0.507 177.138 176.600 0.052 0.000 1.253 437 E CA 1.540 57.967 56.400 0.045 0.000 0.716 437 E CB -2.665 27.057 29.700 0.037 0.000 1.184 437 E HN 0.603 nan 8.360 nan 0.000 0.374 438 Q N -1.396 118.438 119.800 0.057 0.000 2.188 438 Q HA 0.351 4.837 4.340 0.244 0.000 0.212 438 Q C 1.604 177.650 176.000 0.075 0.000 0.846 438 Q CA -0.342 55.498 55.803 0.062 0.000 0.989 438 Q CB 0.286 29.061 28.738 0.062 0.000 1.114 438 Q HN 0.523 nan 8.270 nan 0.000 0.488 439 L N 0.816 122.092 121.223 0.088 0.000 2.127 439 L HA -0.189 4.297 4.340 0.244 0.000 0.211 439 L C 1.690 178.629 176.870 0.115 0.000 1.089 439 L CA 1.885 56.796 54.840 0.119 0.000 0.757 439 L CB -0.360 41.799 42.059 0.166 0.000 0.899 439 L HN 0.299 nan 8.230 nan 0.000 0.434 440 E N -0.847 119.408 120.200 0.093 0.000 2.502 440 E HA -0.081 4.415 4.350 0.244 0.000 0.194 440 E C 0.736 177.378 176.600 0.070 0.000 1.062 440 E CA -0.065 56.383 56.400 0.081 0.000 0.867 440 E CB 0.221 29.961 29.700 0.066 0.000 0.888 440 E HN 0.253 nan 8.360 nan 0.000 0.510 441 K N 1.537 121.979 120.400 0.070 0.000 2.316 441 K HA 0.271 4.738 4.320 0.244 0.000 0.289 441 K C -0.624 176.014 176.600 0.064 0.000 1.070 441 K CA -0.338 55.985 56.287 0.059 0.000 0.928 441 K CB 0.828 33.359 32.500 0.052 0.000 1.039 441 K HN -0.110 nan 8.250 nan 0.000 0.480 442 A N 5.414 128.268 122.820 0.057 0.000 2.520 442 A HA 0.259 4.725 4.320 0.244 0.000 0.245 442 A C -0.482 177.129 177.584 0.046 0.000 1.072 442 A CA -0.057 52.013 52.037 0.056 0.000 0.761 442 A CB 0.024 19.060 19.000 0.060 0.000 1.004 442 A HN 0.770 nan 8.150 nan 0.000 0.499 443 L N 2.128 123.366 121.223 0.026 0.000 2.354 443 L HA 0.390 4.877 4.340 0.244 0.000 0.269 443 L C -0.807 176.051 176.870 -0.019 0.000 1.005 443 L CA -1.066 53.772 54.840 -0.002 0.000 0.819 443 L CB 2.050 44.082 42.059 -0.045 0.000 1.311 443 L HN 0.569 nan 8.230 nan 0.000 0.423 444 D N 1.241 121.642 120.400 0.001 0.000 2.304 444 D HA 0.466 5.252 4.640 0.244 0.000 0.250 444 D C -0.406 175.849 176.300 -0.075 0.000 1.107 444 D CA 0.015 54.024 54.000 0.016 0.000 0.885 444 D CB 1.368 42.220 40.800 0.087 0.000 1.192 444 D HN 0.611 nan 8.370 nan 0.000 0.436 445 C N 0.397 119.651 119.300 -0.077 0.000 3.323 445 C HA 0.696 5.302 4.460 0.244 0.000 0.324 445 C C -1.136 173.812 174.990 -0.071 0.000 1.428 445 C CA -0.857 58.082 59.018 -0.132 0.000 1.368 445 C CB 1.337 28.937 27.740 -0.234 0.000 1.731 445 C HN 0.514 nan 8.230 nan 0.000 0.455 446 Q N 0.396 120.145 119.800 -0.086 0.000 2.353 446 Q HA 0.777 5.264 4.340 0.244 0.000 0.268 446 Q C -1.470 174.478 176.000 -0.088 0.000 1.045 446 Q CA -0.400 55.374 55.803 -0.048 0.000 0.811 446 Q CB 2.505 31.218 28.738 -0.041 0.000 1.305 446 Q HN 0.717 nan 8.270 nan 0.000 0.447 447 I N 2.257 122.782 120.570 -0.075 0.000 2.478 447 I HA 0.201 4.517 4.170 0.244 0.000 0.287 447 I C -1.043 175.035 176.117 -0.066 0.000 1.042 447 I CA -0.782 60.363 61.300 -0.258 0.000 1.067 447 I CB 1.199 38.748 38.000 -0.751 0.000 1.233 447 I HN 0.606 nan 8.210 nan 0.000 0.431 448 Y N 5.267 125.577 120.300 0.017 0.000 3.225 448 Y HA -0.252 4.402 4.550 0.175 0.000 0.211 448 Y C 1.510 177.359 175.900 -0.085 0.000 1.223 448 Y CA 1.108 59.215 58.100 0.011 0.000 1.284 448 Y CB -2.020 36.445 38.460 0.008 0.000 1.367 448 Y HN 1.005 nan 8.280 nan 0.000 0.566 449 G N -2.304 106.557 108.800 0.101 0.000 2.284 449 G HA2 -0.042 4.065 3.960 0.244 0.000 0.247 449 G HA3 -0.042 4.065 3.960 0.244 0.000 0.247 449 G C 0.482 175.374 174.900 -0.014 0.000 1.012 449 G CA 0.073 45.194 45.100 0.035 0.000 0.618 449 G HN 1.546 nan 8.290 nan 0.000 0.521 450 A N -0.428 122.371 122.820 -0.035 0.000 2.316 450 A HA 0.647 5.113 4.320 0.244 0.000 0.284 450 A C 0.628 177.973 177.584 -0.398 0.000 1.115 450 A CA 0.484 52.324 52.037 -0.327 0.000 0.812 450 A CB 0.936 19.594 19.000 -0.570 0.000 1.064 450 A HN 1.554 nan 8.150 nan 0.000 0.489 451 C N 2.304 121.302 119.300 -0.504 0.000 2.350 451 C HA 0.798 5.404 4.460 0.244 0.000 0.348 451 C C -1.087 173.491 174.990 -0.686 0.000 1.260 451 C CA -0.505 58.311 59.018 -0.337 0.000 1.966 451 C CB -0.942 26.776 27.740 -0.037 0.000 2.380 451 C HN 0.665 nan 8.230 nan 0.000 0.535 452 Y N 2.669 122.803 120.300 -0.276 0.000 2.477 452 Y HA 0.456 5.150 4.550 0.240 0.000 0.347 452 Y C 0.317 176.117 175.900 -0.168 0.000 0.981 452 Y CA -0.410 57.492 58.100 -0.330 0.000 1.033 452 Y CB 1.853 40.065 38.460 -0.413 0.000 1.245 452 Y HN 0.595 nan 8.280 nan 0.000 0.455 453 S N 3.965 119.670 115.700 0.008 0.000 2.422 453 S HA 0.682 5.298 4.470 0.244 0.000 0.308 453 S C -0.938 173.712 174.600 0.083 0.000 1.097 453 S CA -0.310 57.935 58.200 0.076 0.000 1.099 453 S CB -0.398 62.877 63.200 0.125 0.000 0.976 453 S HN 0.549 nan 8.310 nan 0.000 0.471 454 I N 4.124 124.730 120.570 0.061 0.000 2.465 454 I HA 0.334 4.650 4.170 0.244 0.000 0.291 454 I C -0.201 175.949 176.117 0.056 0.000 1.014 454 I CA -0.636 60.708 61.300 0.073 0.000 1.093 454 I CB 2.123 40.157 38.000 0.057 0.000 1.267 454 I HN 0.581 nan 8.210 nan 0.000 0.431 455 E N 7.312 127.558 120.200 0.078 0.000 2.223 455 E HA 0.136 4.633 4.350 0.244 0.000 0.282 455 E C -1.780 174.886 176.600 0.110 0.000 1.046 455 E CA -1.525 54.926 56.400 0.085 0.000 0.857 455 E CB 0.829 30.580 29.700 0.085 0.000 1.055 455 E HN 0.333 nan 8.360 nan 0.000 0.409 456 P HA -0.182 nan 4.420 nan 0.000 0.218 456 P C 0.885 178.361 177.300 0.293 0.000 1.146 456 P CA 1.098 64.306 63.100 0.180 0.000 0.813 456 P CB 0.227 31.998 31.700 0.119 0.000 0.778 457 L N -1.118 120.246 121.223 0.235 0.000 2.465 457 L HA -0.068 4.419 4.340 0.244 0.000 0.224 457 L C 0.990 177.963 176.870 0.172 0.000 1.145 457 L CA 0.993 55.978 54.840 0.242 0.000 0.834 457 L CB -0.502 41.665 42.059 0.179 0.000 0.944 457 L HN -0.076 nan 8.230 nan 0.000 0.451 458 D N -0.532 119.954 120.400 0.144 0.000 2.339 458 D HA 0.031 4.818 4.640 0.244 0.000 0.217 458 D C 2.138 178.502 176.300 0.106 0.000 1.050 458 D CA 0.235 54.291 54.000 0.092 0.000 0.856 458 D CB 0.327 41.167 40.800 0.066 0.000 0.922 458 D HN 0.231 nan 8.370 nan 0.000 0.518 459 L N 0.994 122.326 121.223 0.182 0.000 2.042 459 L HA -0.131 4.356 4.340 0.244 0.000 0.210 459 L C -0.472 176.508 176.870 0.182 0.000 1.076 459 L CA 1.430 56.396 54.840 0.210 0.000 0.749 459 L CB -1.401 40.859 42.059 0.334 0.000 0.893 459 L HN 0.058 nan 8.230 nan 0.000 0.432 460 P HA -0.206 nan 4.420 nan 0.000 0.215 460 P C 1.337 178.682 177.300 0.076 0.000 1.157 460 P CA 1.424 64.557 63.100 0.055 0.000 0.874 460 P CB 0.034 31.580 31.700 -0.256 0.000 0.790 461 Q N -0.867 118.919 119.800 -0.024 0.000 2.049 461 Q HA -0.051 4.435 4.340 0.244 0.000 0.198 461 Q C 2.287 178.265 176.000 -0.036 0.000 0.971 461 Q CA 1.123 56.895 55.803 -0.051 0.000 0.833 461 Q CB -0.895 27.799 28.738 -0.074 0.000 0.896 461 Q HN 0.222 nan 8.270 nan 0.000 0.434 462 I N 0.328 120.883 120.570 -0.025 0.000 2.163 462 I HA -0.309 4.007 4.170 0.244 0.000 0.243 462 I C 2.084 178.197 176.117 -0.006 0.000 1.085 462 I CA 1.316 62.573 61.300 -0.073 0.000 1.347 462 I CB -0.272 37.726 38.000 -0.004 0.000 1.044 462 I HN 0.200 nan 8.210 nan 0.000 0.408 463 I N 0.310 120.939 120.570 0.099 0.000 2.179 463 I HA -0.303 4.013 4.170 0.244 0.000 0.242 463 I C 2.674 178.804 176.117 0.022 0.000 1.088 463 I CA 1.468 62.841 61.300 0.121 0.000 1.357 463 I CB -0.438 37.635 38.000 0.122 0.000 1.051 463 I HN 0.298 nan 8.210 nan 0.000 0.409 464 E N 1.158 121.395 120.200 0.061 0.000 2.097 464 E HA -0.332 4.165 4.350 0.244 0.000 0.196 464 E C 2.288 178.869 176.600 -0.031 0.000 1.000 464 E CA 1.604 58.022 56.400 0.031 0.000 0.804 464 E CB -0.014 29.752 29.700 0.110 0.000 0.740 464 E HN 0.196 nan 8.360 nan 0.000 0.454 465 R N 0.171 120.637 120.500 -0.057 0.000 2.148 465 R HA -0.022 4.464 4.340 0.244 0.000 0.227 465 R C 2.144 178.367 176.300 -0.129 0.000 1.103 465 R CA 1.041 57.080 56.100 -0.101 0.000 0.983 465 R CB -0.089 30.121 30.300 -0.150 0.000 0.874 465 R HN 0.275 nan 8.270 nan 0.000 0.451 466 L N -1.873 119.261 121.223 -0.148 0.000 2.316 466 L HA 0.090 4.576 4.340 0.244 0.000 0.207 466 L C 1.605 178.221 176.870 -0.423 0.000 1.070 466 L CA 0.518 55.196 54.840 -0.271 0.000 0.820 466 L CB -0.104 41.791 42.059 -0.274 0.000 0.992 466 L HN 0.323 nan 8.230 nan 0.000 0.466 467 H N -0.689 118.298 119.070 -0.138 0.000 3.058 467 H HA 0.291 5.006 4.556 0.264 0.000 0.258 467 H C 0.843 176.077 175.328 -0.157 0.000 1.015 467 H CA 0.763 56.717 56.048 -0.157 0.000 1.210 467 H CB 1.140 30.780 29.762 -0.202 0.000 1.481 467 H HN 0.267 nan 8.280 nan 0.000 0.492 468 G N 1.111 109.880 108.800 -0.051 0.000 2.758 468 G HA2 -0.240 3.866 3.960 0.244 0.000 0.686 468 G HA3 -0.240 3.866 3.960 0.244 0.000 0.686 468 G C 0.685 175.518 174.900 -0.111 0.000 1.389 468 G CA -0.145 44.923 45.100 -0.054 0.000 0.845 468 G HN 0.236 nan 8.290 nan 0.000 0.572 469 L N 1.062 122.284 121.223 -0.002 0.000 2.261 469 L HA -0.122 4.364 4.340 0.244 0.000 0.216 469 L C 3.173 180.067 176.870 0.039 0.000 1.114 469 L CA 2.208 57.119 54.840 0.118 0.000 0.777 469 L CB -0.437 41.758 42.059 0.226 0.000 0.910 469 L HN 0.934 nan 8.230 nan 0.000 0.440 470 S N -0.156 115.525 115.700 -0.032 0.000 2.442 470 S HA -0.148 4.469 4.470 0.244 0.000 0.236 470 S C 2.128 176.644 174.600 -0.140 0.000 1.007 470 S CA 0.726 58.898 58.200 -0.047 0.000 0.965 470 S CB -0.322 62.848 63.200 -0.051 0.000 0.773 470 S HN 0.363 nan 8.310 nan 0.000 0.504 471 A N 0.815 123.456 122.820 -0.298 0.000 2.076 471 A HA 0.088 4.555 4.320 0.244 0.000 0.220 471 A C 1.488 178.861 177.584 -0.352 0.000 1.160 471 A CA 1.136 52.918 52.037 -0.425 0.000 0.653 471 A CB -0.903 17.732 19.000 -0.608 0.000 0.801 471 A HN 0.610 nan 8.150 nan 0.000 0.455 472 F N -0.044 119.917 119.950 0.019 0.000 2.765 472 F HA 0.132 4.808 4.527 0.248 0.000 0.302 472 F C 1.620 177.472 175.800 0.086 0.000 1.111 472 F CA 0.535 58.578 58.000 0.071 0.000 1.359 472 F CB 0.016 39.095 39.000 0.131 0.000 1.097 472 F HN 0.242 nan 8.300 nan 0.000 0.577 473 S N -1.832 113.970 115.700 0.169 0.000 2.911 473 S HA 0.293 4.910 4.470 0.244 0.000 0.261 473 S C 0.045 174.704 174.600 0.098 0.000 1.021 473 S CA -0.385 57.909 58.200 0.156 0.000 1.222 473 S CB -0.467 62.822 63.200 0.148 0.000 1.171 473 S HN 0.028 nan 8.310 nan 0.000 0.669 474 L N 3.270 124.467 121.223 -0.043 0.000 2.483 474 L HA 0.423 4.909 4.340 0.244 0.000 0.276 474 L C 0.596 177.334 176.870 -0.220 0.000 1.213 474 L CA 0.282 54.967 54.840 -0.260 0.000 0.843 474 L CB 0.147 41.928 42.059 -0.464 0.000 1.107 474 L HN 0.667 nan 8.230 nan 0.000 0.487 475 H N -1.903 116.924 119.070 -0.406 0.000 2.918 475 H HA 0.317 5.020 4.556 0.245 0.000 0.303 475 H C -0.344 174.815 175.328 -0.281 0.000 1.380 475 H CA -0.750 55.132 56.048 -0.276 0.000 1.134 475 H CB 0.788 30.521 29.762 -0.047 0.000 1.842 475 H HN 0.390 nan 8.280 nan 0.000 0.533 476 S N -0.809 114.956 115.700 0.109 0.000 3.524 476 S HA -0.248 4.369 4.470 0.244 0.000 0.377 476 S C -0.522 174.122 174.600 0.073 0.000 0.949 476 S CA 0.611 58.901 58.200 0.149 0.000 1.264 476 S CB -2.620 60.684 63.200 0.172 0.000 0.918 476 S HN 0.528 nan 8.310 nan 0.000 0.517 477 Y N 1.821 122.183 120.300 0.104 0.000 2.426 477 Y HA 0.263 4.958 4.550 0.241 0.000 0.344 477 Y C 1.452 177.419 175.900 0.112 0.000 1.256 477 Y CA 0.385 58.541 58.100 0.095 0.000 1.451 477 Y CB 0.418 38.925 38.460 0.079 0.000 1.342 477 Y HN 0.543 nan 8.280 nan 0.000 0.600 478 S N 1.818 117.686 115.700 0.279 0.000 2.562 478 S HA 0.106 4.722 4.470 0.244 0.000 0.281 478 S C -2.008 172.684 174.600 0.152 0.000 1.333 478 S CA -1.178 57.126 58.200 0.174 0.000 1.052 478 S CB 1.177 64.453 63.200 0.125 0.000 0.884 478 S HN 0.443 nan 8.310 nan 0.000 0.506 479 P HA -0.088 nan 4.420 nan 0.000 0.217 479 P C 1.652 179.000 177.300 0.080 0.000 1.151 479 P CA 1.797 64.953 63.100 0.094 0.000 0.849 479 P CB -0.381 31.363 31.700 0.075 0.000 0.787 480 G N -0.546 108.298 108.800 0.073 0.000 2.408 480 G HA2 -0.244 3.862 3.960 0.244 0.000 0.217 480 G HA3 -0.244 3.862 3.960 0.244 0.000 0.217 480 G C 1.642 176.575 174.900 0.056 0.000 1.150 480 G CA 0.714 45.846 45.100 0.053 0.000 0.776 480 G HN 0.263 nan 8.290 nan 0.000 0.542 481 E N 0.850 121.102 120.200 0.087 0.000 2.028 481 E HA -0.024 4.472 4.350 0.244 0.000 0.190 481 E C 2.440 179.087 176.600 0.079 0.000 0.984 481 E CA 0.670 57.130 56.400 0.101 0.000 0.800 481 E CB -0.487 29.326 29.700 0.187 0.000 0.758 481 E HN 0.424 nan 8.360 nan 0.000 0.448 482 I N 1.127 121.754 120.570 0.096 0.000 2.145 482 I HA -0.365 3.951 4.170 0.244 0.000 0.244 482 I C 1.894 178.042 176.117 0.051 0.000 1.075 482 I CA 1.525 62.868 61.300 0.072 0.000 1.332 482 I CB -0.466 37.595 38.000 0.102 0.000 1.033 482 I HN 0.199 nan 8.210 nan 0.000 0.410 483 N N 0.383 119.113 118.700 0.050 0.000 2.270 483 N HA -0.157 4.730 4.740 0.244 0.000 0.181 483 N C 1.851 177.372 175.510 0.017 0.000 1.016 483 N CA 0.863 53.934 53.050 0.036 0.000 0.870 483 N CB -0.394 38.115 38.487 0.037 0.000 0.979 483 N HN 0.388 nan 8.380 nan 0.000 0.431 484 R N 0.957 121.460 120.500 0.006 0.000 2.092 484 R HA -0.020 4.466 4.340 0.244 0.000 0.231 484 R C 1.690 177.961 176.300 -0.049 0.000 1.119 484 R CA 0.897 56.982 56.100 -0.025 0.000 0.970 484 R CB -0.044 30.233 30.300 -0.038 0.000 0.864 484 R HN -0.063 nan 8.270 nan 0.000 0.440 485 V N 1.006 120.899 119.914 -0.034 0.000 2.270 485 V HA -0.160 4.106 4.120 0.244 0.000 0.245 485 V C 2.497 178.583 176.094 -0.014 0.000 1.043 485 V CA 1.879 64.151 62.300 -0.047 0.000 1.014 485 V CB -0.773 31.050 31.823 0.000 0.000 0.645 485 V HN 0.551 nan 8.190 nan 0.000 0.447 486 A N -0.354 122.476 122.820 0.018 0.000 1.940 486 A HA -0.246 4.220 4.320 0.244 0.000 0.219 486 A C 2.557 180.160 177.584 0.032 0.000 1.176 486 A CA 2.313 54.373 52.037 0.039 0.000 0.631 486 A CB -0.713 18.317 19.000 0.050 0.000 0.814 486 A HN 0.528 nan 8.150 nan 0.000 0.446 487 S N -1.487 114.223 115.700 0.016 0.000 2.406 487 S HA -0.163 4.454 4.470 0.244 0.000 0.228 487 S C 2.019 176.624 174.600 0.008 0.000 1.020 487 S CA 1.346 59.554 58.200 0.014 0.000 0.965 487 S CB -0.920 62.284 63.200 0.006 0.000 0.798 487 S HN 0.728 nan 8.310 nan 0.000 0.488 488 C N 1.386 120.675 119.300 -0.018 0.000 2.446 488 C HA 0.119 4.726 4.460 0.244 0.000 0.277 488 C C 2.508 177.502 174.990 0.007 0.000 1.275 488 C CA 0.736 59.736 59.018 -0.032 0.000 1.727 488 C CB -1.704 25.974 27.740 -0.103 0.000 2.010 488 C HN 0.692 nan 8.230 nan 0.000 0.486 489 L N 0.265 121.500 121.223 0.021 0.000 2.083 489 L HA -0.118 4.368 4.340 0.244 0.000 0.209 489 L C 3.021 179.935 176.870 0.073 0.000 1.083 489 L CA 1.562 56.437 54.840 0.059 0.000 0.752 489 L CB -0.890 41.223 42.059 0.090 0.000 0.899 489 L HN 0.368 nan 8.230 nan 0.000 0.433 490 R N 0.514 121.058 120.500 0.073 0.000 2.073 490 R HA -0.203 4.283 4.340 0.244 0.000 0.234 490 R C 2.379 178.770 176.300 0.151 0.000 1.134 490 R CA 1.613 57.771 56.100 0.098 0.000 0.952 490 R CB -0.268 30.076 30.300 0.075 0.000 0.850 490 R HN 0.302 nan 8.270 nan 0.000 0.433 491 K N 0.530 120.997 120.400 0.112 0.000 2.097 491 K HA -0.142 4.324 4.320 0.244 0.000 0.206 491 K C 1.574 178.302 176.600 0.213 0.000 1.049 491 K CA 1.187 57.545 56.287 0.119 0.000 0.933 491 K CB 0.120 32.658 32.500 0.063 0.000 0.717 491 K HN 0.009 nan 8.250 nan 0.000 0.442 492 L N -0.085 121.244 121.223 0.178 0.000 2.416 492 L HA 0.233 4.719 4.340 0.244 0.000 0.216 492 L C 1.075 177.983 176.870 0.063 0.000 1.098 492 L CA 1.327 56.268 54.840 0.168 0.000 0.840 492 L CB 0.133 42.247 42.059 0.091 0.000 0.981 492 L HN 0.487 nan 8.230 nan 0.000 0.462 493 G N 0.138 108.907 108.800 -0.051 0.000 2.212 493 G HA2 -0.205 3.901 3.960 0.244 0.000 0.255 493 G HA3 -0.205 3.901 3.960 0.244 0.000 0.255 493 G C 0.022 174.823 174.900 -0.165 0.000 1.062 493 G CA 0.167 45.007 45.100 -0.434 0.000 0.815 493 G HN 0.097 nan 8.290 nan 0.000 0.497 494 V N 0.825 120.741 119.914 0.003 0.000 2.509 494 V HA 0.429 4.695 4.120 0.244 0.000 0.284 494 V C -1.207 174.995 176.094 0.180 0.000 1.047 494 V CA -1.616 60.765 62.300 0.135 0.000 0.952 494 V CB 1.495 33.427 31.823 0.182 0.000 0.988 494 V HN 0.190 nan 8.190 nan 0.000 0.469 495 P HA 0.072 nan 4.420 nan 0.000 0.264 495 P C -2.468 174.986 177.300 0.256 0.000 1.179 495 P CA -0.568 62.579 63.100 0.078 0.000 0.763 495 P CB -0.255 31.299 31.700 -0.244 0.000 0.806 496 P HA 0.045 nan 4.420 nan 0.000 0.270 496 P C 0.926 178.417 177.300 0.319 0.000 1.223 496 P CA 0.032 63.252 63.100 0.199 0.000 0.785 496 P CB 0.620 32.383 31.700 0.105 0.000 0.923 497 L N 1.009 122.428 121.223 0.327 0.000 2.127 497 L HA -0.219 4.267 4.340 0.244 0.000 0.211 497 L C 2.752 179.818 176.870 0.327 0.000 1.089 497 L CA 1.747 56.818 54.840 0.386 0.000 0.757 497 L CB -0.995 41.205 42.059 0.234 0.000 0.899 497 L HN 0.451 nan 8.230 nan 0.000 0.434 498 R N -0.213 120.412 120.500 0.207 0.000 2.127 498 R HA -0.107 4.379 4.340 0.244 0.000 0.238 498 R C 1.974 178.356 176.300 0.137 0.000 1.134 498 R CA 1.366 57.563 56.100 0.162 0.000 0.975 498 R CB -1.070 29.287 30.300 0.094 0.000 0.865 498 R HN 0.145 nan 8.270 nan 0.000 0.447 499 V N 0.530 120.479 119.914 0.059 0.000 2.307 499 V HA -0.171 4.095 4.120 0.244 0.000 0.245 499 V C 1.996 178.055 176.094 -0.060 0.000 1.045 499 V CA 1.735 63.983 62.300 -0.087 0.000 1.024 499 V CB -0.667 30.980 31.823 -0.294 0.000 0.651 499 V HN 0.376 nan 8.190 nan 0.000 0.449 500 W N 0.398 121.809 121.300 0.184 0.000 2.338 500 W HA -0.184 4.624 4.660 0.247 0.000 0.304 500 W C 2.733 179.456 176.519 0.339 0.000 1.212 500 W CA 1.787 59.279 57.345 0.246 0.000 1.264 500 W CB -0.345 29.258 29.460 0.237 0.000 1.142 500 W HN 0.099 nan 8.180 nan 0.000 0.512 501 R N -0.157 120.669 120.500 0.543 0.000 2.073 501 R HA -0.247 4.239 4.340 0.244 0.000 0.234 501 R C 2.108 178.539 176.300 0.219 0.000 1.134 501 R CA 2.229 58.613 56.100 0.473 0.000 0.952 501 R CB -0.907 29.645 30.300 0.419 0.000 0.850 501 R HN 0.246 nan 8.270 nan 0.000 0.433 502 H N 0.316 119.442 119.070 0.092 0.000 2.290 502 H HA -0.077 4.625 4.556 0.244 0.000 0.298 502 H C 2.085 177.395 175.328 -0.029 0.000 1.087 502 H CA 2.495 58.545 56.048 0.004 0.000 1.291 502 H CB 0.052 29.802 29.762 -0.020 0.000 1.369 502 H HN 0.200 nan 8.280 nan 0.000 0.492 503 R N -0.194 120.314 120.500 0.013 0.000 2.105 503 R HA -0.090 4.396 4.340 0.244 0.000 0.239 503 R C 2.573 178.814 176.300 -0.099 0.000 1.135 503 R CA 1.000 57.064 56.100 -0.060 0.000 0.967 503 R CB -0.348 29.950 30.300 -0.003 0.000 0.861 503 R HN 0.409 nan 8.270 nan 0.000 0.442 504 A N 1.428 124.236 122.820 -0.020 0.000 1.933 504 A HA -0.162 4.305 4.320 0.244 0.000 0.218 504 A C 2.077 179.381 177.584 -0.467 0.000 1.175 504 A CA 1.093 52.983 52.037 -0.245 0.000 0.628 504 A CB -0.348 18.623 19.000 -0.048 0.000 0.814 504 A HN 0.219 nan 8.150 nan 0.000 0.444 505 R N -0.484 119.807 120.500 -0.349 0.000 2.096 505 R HA -0.152 4.334 4.340 0.244 0.000 0.240 505 R C 2.679 178.795 176.300 -0.307 0.000 1.139 505 R CA 1.690 57.598 56.100 -0.320 0.000 0.952 505 R CB -0.596 29.549 30.300 -0.259 0.000 0.854 505 R HN 0.593 nan 8.270 nan 0.000 0.436 506 S N 0.449 115.965 115.700 -0.306 0.000 2.343 506 S HA -0.126 4.490 4.470 0.244 0.000 0.219 506 S C 2.143 176.594 174.600 -0.249 0.000 1.033 506 S CA 1.598 59.646 58.200 -0.253 0.000 1.014 506 S CB -0.290 62.770 63.200 -0.235 0.000 0.915 506 S HN 0.136 nan 8.310 nan 0.000 0.435 507 V N 2.868 122.598 119.914 -0.305 0.000 2.278 507 V HA -0.245 4.021 4.120 0.244 0.000 0.251 507 V C 2.760 178.604 176.094 -0.416 0.000 1.062 507 V CA 2.495 64.582 62.300 -0.356 0.000 1.038 507 V CB -1.012 30.532 31.823 -0.465 0.000 0.646 507 V HN 0.537 nan 8.190 nan 0.000 0.447 508 R N 0.278 120.451 120.500 -0.546 0.000 2.094 508 R HA -0.223 4.263 4.340 0.244 0.000 0.239 508 R C 2.358 178.546 176.300 -0.186 0.000 1.137 508 R CA 1.996 57.888 56.100 -0.345 0.000 0.943 508 R CB -0.595 29.523 30.300 -0.302 0.000 0.850 508 R HN 0.478 nan 8.270 nan 0.000 0.433 509 A N 0.843 123.555 122.820 -0.181 0.000 1.917 509 A HA -0.213 4.253 4.320 0.244 0.000 0.219 509 A C 2.224 179.753 177.584 -0.092 0.000 1.182 509 A CA 1.834 53.797 52.037 -0.123 0.000 0.633 509 A CB -0.483 18.444 19.000 -0.123 0.000 0.819 509 A HN 0.349 nan 8.150 nan 0.000 0.448 510 R N -0.546 119.895 120.500 -0.099 0.000 2.081 510 R HA 0.019 4.506 4.340 0.244 0.000 0.235 510 R C 2.082 178.366 176.300 -0.026 0.000 1.131 510 R CA 1.333 57.399 56.100 -0.057 0.000 0.960 510 R CB -0.565 29.704 30.300 -0.052 0.000 0.856 510 R HN 0.573 nan 8.270 nan 0.000 0.436 511 L N -0.030 121.175 121.223 -0.030 0.000 2.017 511 L HA -0.195 4.291 4.340 0.244 0.000 0.208 511 L C 2.174 179.047 176.870 0.005 0.000 1.073 511 L CA 1.275 56.124 54.840 0.014 0.000 0.745 511 L CB -0.499 41.566 42.059 0.010 0.000 0.894 511 L HN 0.195 nan 8.230 nan 0.000 0.432 512 L N -0.295 120.914 121.223 -0.022 0.000 2.043 512 L HA -0.252 4.235 4.340 0.244 0.000 0.212 512 L C 2.840 179.702 176.870 -0.013 0.000 1.075 512 L CA 1.680 56.507 54.840 -0.021 0.000 0.752 512 L CB -0.778 41.256 42.059 -0.043 0.000 0.891 512 L HN 0.424 nan 8.230 nan 0.000 0.432 513 S N -0.931 114.759 115.700 -0.017 0.000 2.469 513 S HA -0.192 4.424 4.470 0.244 0.000 0.238 513 S C 1.804 176.405 174.600 0.002 0.000 0.998 513 S CA 0.845 59.038 58.200 -0.012 0.000 0.957 513 S CB -0.222 62.967 63.200 -0.018 0.000 0.764 513 S HN 0.470 nan 8.310 nan 0.000 0.514 514 Q N 0.864 120.672 119.800 0.014 0.000 2.389 514 Q HA 0.236 4.723 4.340 0.244 0.000 0.204 514 Q C 1.467 177.484 176.000 0.027 0.000 0.944 514 Q CA 0.549 56.368 55.803 0.027 0.000 0.908 514 Q CB -0.513 28.254 28.738 0.048 0.000 1.002 514 Q HN 0.754 nan 8.270 nan 0.000 0.493 515 G N 0.215 109.027 108.800 0.021 0.000 2.894 515 G HA2 -0.122 3.985 3.960 0.244 0.000 0.247 515 G HA3 -0.122 3.985 3.960 0.244 0.000 0.247 515 G C 0.482 175.401 174.900 0.033 0.000 1.442 515 G CA 0.093 45.206 45.100 0.022 0.000 0.897 515 G HN 0.685 nan 8.290 nan 0.000 0.550 516 G N -0.616 108.203 108.800 0.031 0.000 2.566 516 G HA2 -0.261 3.846 3.960 0.244 0.000 0.280 516 G HA3 -0.261 3.846 3.960 0.244 0.000 0.280 516 G C 1.202 176.130 174.900 0.047 0.000 1.225 516 G CA 1.295 46.417 45.100 0.037 0.000 0.966 516 G HN 1.423 nan 8.290 nan 0.000 0.560 517 R N 0.290 120.822 120.500 0.054 0.000 2.096 517 R HA 0.044 4.530 4.340 0.244 0.000 0.235 517 R C 3.230 179.581 176.300 0.086 0.000 1.127 517 R CA 1.945 58.084 56.100 0.065 0.000 0.968 517 R CB -0.599 29.744 30.300 0.073 0.000 0.861 517 R HN 0.699 nan 8.270 nan 0.000 0.440 518 A N 1.117 123.994 122.820 0.096 0.000 1.933 518 A HA -0.123 4.343 4.320 0.244 0.000 0.218 518 A C 2.323 179.951 177.584 0.073 0.000 1.175 518 A CA 1.721 53.828 52.037 0.115 0.000 0.628 518 A CB -0.500 18.570 19.000 0.117 0.000 0.814 518 A HN 0.401 nan 8.150 nan 0.000 0.444 519 A N -1.113 121.739 122.820 0.052 0.000 1.968 519 A HA -0.013 4.453 4.320 0.244 0.000 0.217 519 A C 2.249 179.858 177.584 0.042 0.000 1.169 519 A CA 2.059 54.115 52.037 0.032 0.000 0.638 519 A CB -1.093 17.920 19.000 0.022 0.000 0.812 519 A HN 0.427 nan 8.150 nan 0.000 0.446 520 T N -0.472 114.124 114.554 0.069 0.000 2.746 520 T HA -0.204 4.292 4.350 0.244 0.000 0.267 520 T C 1.923 176.691 174.700 0.112 0.000 1.039 520 T CA 1.656 63.834 62.100 0.130 0.000 1.142 520 T CB -0.729 68.182 68.868 0.071 0.000 0.866 520 T HN 0.594 nan 8.240 nan 0.000 0.444 521 C N 1.430 120.748 119.300 0.029 0.000 2.413 521 C HA 0.019 4.625 4.460 0.244 0.000 0.276 521 C C 3.124 178.072 174.990 -0.070 0.000 1.236 521 C CA 0.461 59.432 59.018 -0.078 0.000 1.735 521 C CB -1.609 26.037 27.740 -0.157 0.000 2.031 521 C HN 0.728 nan 8.230 nan 0.000 0.474 522 G N 0.292 109.096 108.800 0.006 0.000 2.446 522 G HA2 -0.294 3.813 3.960 0.244 0.000 0.217 522 G HA3 -0.294 3.813 3.960 0.244 0.000 0.217 522 G C 1.610 176.519 174.900 0.015 0.000 1.168 522 G CA 1.283 46.425 45.100 0.071 0.000 0.771 522 G HN 0.654 nan 8.290 nan 0.000 0.551 523 K N -0.750 119.620 120.400 -0.050 0.000 1.985 523 K HA -0.115 4.352 4.320 0.244 0.000 0.210 523 K C 2.284 178.692 176.600 -0.319 0.000 1.047 523 K CA 1.420 57.594 56.287 -0.188 0.000 0.932 523 K CB -0.340 32.028 32.500 -0.220 0.000 0.716 523 K HN 0.402 nan 8.250 nan 0.000 0.439 524 Y N 0.968 121.080 120.300 -0.314 0.000 2.153 524 Y HA -0.064 4.634 4.550 0.246 0.000 0.289 524 Y C 2.148 177.734 175.900 -0.524 0.000 1.119 524 Y CA 1.110 58.834 58.100 -0.626 0.000 1.116 524 Y CB -0.253 37.588 38.460 -1.031 0.000 1.004 524 Y HN -0.027 nan 8.280 nan 0.000 0.501 525 L N -1.744 119.327 121.223 -0.253 0.000 2.131 525 L HA -0.177 4.309 4.340 0.244 0.000 0.210 525 L C 0.831 177.498 176.870 -0.339 0.000 1.092 525 L CA 1.374 56.046 54.840 -0.281 0.000 0.759 525 L CB -0.436 41.276 42.059 -0.579 0.000 0.903 525 L HN 0.185 nan 8.230 nan 0.000 0.435 526 F N -1.705 118.226 119.950 -0.032 0.000 2.735 526 F HA 0.188 4.863 4.527 0.247 0.000 0.308 526 F C 1.621 177.121 175.800 -0.500 0.000 1.112 526 F CA -0.424 57.349 58.000 -0.380 0.000 1.235 526 F CB -0.463 38.305 39.000 -0.387 0.000 1.027 526 F HN -0.095 nan 8.300 nan 0.000 0.528 527 N N 1.254 119.895 118.700 -0.097 0.000 2.272 527 N HA -0.206 4.680 4.740 0.244 0.000 0.185 527 N C 1.999 177.495 175.510 -0.023 0.000 1.014 527 N CA 1.744 54.746 53.050 -0.080 0.000 0.870 527 N CB -0.224 38.231 38.487 -0.053 0.000 0.975 527 N HN 0.538 nan 8.380 nan 0.000 0.433 528 W N -0.368 120.983 121.300 0.085 0.000 2.421 528 W HA 0.047 4.853 4.660 0.244 0.000 0.270 528 W C 1.266 177.853 176.519 0.114 0.000 1.233 528 W CA 0.772 58.179 57.345 0.103 0.000 1.226 528 W CB -0.852 28.686 29.460 0.129 0.000 1.121 528 W HN 0.066 nan 8.180 nan 0.000 0.579 529 A N 1.324 123.780 122.820 -0.607 0.000 2.132 529 A HA 0.224 4.691 4.320 0.244 0.000 0.213 529 A C 0.968 178.399 177.584 -0.255 0.000 1.154 529 A CA 1.022 52.651 52.037 -0.680 0.000 0.753 529 A CB -0.697 17.600 19.000 -1.171 0.000 0.826 529 A HN 0.142 nan 8.150 nan 0.000 0.469 530 V N -4.577 115.228 119.914 -0.182 0.000 2.581 530 V HA 0.808 5.074 4.120 0.244 0.000 0.303 530 V C 0.987 177.050 176.094 -0.052 0.000 1.041 530 V CA -0.217 62.017 62.300 -0.111 0.000 0.907 530 V CB 0.841 32.590 31.823 -0.123 0.000 0.994 530 V HN 0.269 nan 8.190 nan 0.000 0.442 531 K N 2.058 122.437 120.400 -0.034 0.000 2.097 531 K HA 0.168 4.634 4.320 0.244 0.000 0.205 531 K C 1.320 177.902 176.600 -0.030 0.000 1.050 531 K CA 1.761 58.035 56.287 -0.020 0.000 0.938 531 K CB -1.241 31.251 32.500 -0.013 0.000 0.718 531 K HN 1.482 nan 8.250 nan 0.000 0.442 532 T N 2.088 116.618 114.554 -0.041 0.000 3.414 532 T HA 0.459 4.955 4.350 0.244 0.000 0.304 532 T C -0.023 174.645 174.700 -0.054 0.000 1.241 532 T CA -0.422 61.652 62.100 -0.044 0.000 1.076 532 T CB -0.589 68.252 68.868 -0.044 0.000 1.134 532 T HN 0.365 nan 8.240 nan 0.000 0.759 533 K N 2.181 122.552 120.400 -0.049 0.000 2.322 533 K HA 0.452 4.919 4.320 0.244 0.000 0.283 533 K C -0.095 176.462 176.600 -0.072 0.000 1.042 533 K CA -0.704 55.548 56.287 -0.057 0.000 0.958 533 K CB 0.821 33.300 32.500 -0.036 0.000 0.984 533 K HN 0.316 nan 8.250 nan 0.000 0.473 534 L N 2.823 123.984 121.223 -0.104 0.000 2.464 534 L HA 0.163 4.649 4.340 0.244 0.000 0.264 534 L C 0.661 177.451 176.870 -0.134 0.000 1.199 534 L CA 0.364 55.127 54.840 -0.128 0.000 0.818 534 L CB 0.215 42.166 42.059 -0.181 0.000 1.102 534 L HN 0.590 nan 8.230 nan 0.000 0.473 535 K N 2.899 123.227 120.400 -0.119 0.000 2.310 535 K HA 0.411 4.877 4.320 0.244 0.000 0.290 535 K C -0.671 175.842 176.600 -0.145 0.000 1.077 535 K CA -0.408 55.824 56.287 -0.092 0.000 0.922 535 K CB -0.475 31.994 32.500 -0.051 0.000 1.057 535 K HN 0.381 nan 8.250 nan 0.000 0.479 536 L N 3.873 125.019 121.223 -0.127 0.000 2.282 536 L HA 0.292 4.778 4.340 0.244 0.000 0.287 536 L C 0.952 177.891 176.870 0.115 0.000 1.075 536 L CA -0.169 54.586 54.840 -0.142 0.000 0.839 536 L CB 0.444 42.440 42.059 -0.106 0.000 1.219 536 L HN 0.852 nan 8.230 nan 0.000 0.434 537 T N 1.666 116.328 114.554 0.179 0.000 2.943 537 T HA 0.640 5.136 4.350 0.244 0.000 0.284 537 T C -2.559 172.277 174.700 0.226 0.000 1.015 537 T CA -2.332 59.874 62.100 0.176 0.000 1.042 537 T CB 1.085 70.019 68.868 0.110 0.000 1.055 537 T HN 0.200 nan 8.240 nan 0.000 0.500 538 P HA 0.081 nan 4.420 nan 0.000 0.261 538 P C -0.548 176.776 177.300 0.041 0.000 1.165 538 P CA 0.258 63.406 63.100 0.079 0.000 0.759 538 P CB -0.037 31.692 31.700 0.050 0.000 0.772 539 I N 6.655 127.203 120.570 -0.037 0.000 2.352 539 I HA 0.130 4.446 4.170 0.244 0.000 0.290 539 I C -1.160 174.926 176.117 -0.052 0.000 1.036 539 I CA -1.995 59.252 61.300 -0.088 0.000 1.336 539 I CB 1.123 38.976 38.000 -0.245 0.000 1.407 539 I HN 0.281 nan 8.210 nan 0.000 0.497 540 P HA -0.261 nan 4.420 nan 0.000 0.216 540 P C 1.503 178.782 177.300 -0.034 0.000 1.157 540 P CA 1.409 64.496 63.100 -0.023 0.000 0.880 540 P CB 0.218 31.911 31.700 -0.012 0.000 0.791 541 A N -0.196 122.599 122.820 -0.042 0.000 1.978 541 A HA -0.139 4.327 4.320 0.244 0.000 0.220 541 A C 2.321 179.869 177.584 -0.060 0.000 1.170 541 A CA 2.043 54.053 52.037 -0.045 0.000 0.636 541 A CB -1.540 17.434 19.000 -0.042 0.000 0.810 541 A HN 0.214 nan 8.150 nan 0.000 0.448 542 A N 0.447 123.224 122.820 -0.070 0.000 1.940 542 A HA -0.128 4.338 4.320 0.244 0.000 0.219 542 A C 2.470 180.006 177.584 -0.080 0.000 1.176 542 A CA 2.346 54.335 52.037 -0.081 0.000 0.631 542 A CB -0.938 18.018 19.000 -0.074 0.000 0.814 542 A HN 1.026 nan 8.150 nan 0.000 0.446 543 S N -0.973 114.691 115.700 -0.060 0.000 2.453 543 S HA 0.024 4.640 4.470 0.244 0.000 0.231 543 S C 1.943 176.509 174.600 -0.057 0.000 1.005 543 S CA 1.124 59.292 58.200 -0.054 0.000 0.949 543 S CB -0.493 62.686 63.200 -0.036 0.000 0.774 543 S HN 0.764 nan 8.310 nan 0.000 0.510 544 R N 0.828 121.294 120.500 -0.056 0.000 2.297 544 R HA 0.651 5.137 4.340 0.244 0.000 0.197 544 R C 1.187 177.444 176.300 -0.072 0.000 0.943 544 R CA 0.800 56.868 56.100 -0.053 0.000 1.038 544 R CB -1.903 28.373 30.300 -0.040 0.000 0.957 544 R HN 0.780 nan 8.270 nan 0.000 0.484 545 L N 1.435 122.598 121.223 -0.099 0.000 2.477 545 L HA 0.528 5.015 4.340 0.244 0.000 0.272 545 L C 0.594 177.366 176.870 -0.164 0.000 1.157 545 L CA 0.215 54.971 54.840 -0.140 0.000 0.889 545 L CB -1.160 40.784 42.059 -0.192 0.000 1.158 545 L HN 0.659 nan 8.230 nan 0.000 0.473 546 D N 3.561 123.875 120.400 -0.142 0.000 2.508 546 D HA 0.476 5.263 4.640 0.244 0.000 0.224 546 D C 0.334 176.515 176.300 -0.199 0.000 1.171 546 D CA -0.395 53.529 54.000 -0.126 0.000 1.006 546 D CB 0.384 41.145 40.800 -0.066 0.000 1.073 546 D HN 0.623 nan 8.370 nan 0.000 0.513 547 L N 1.225 122.269 121.223 -0.299 0.000 2.912 547 L HA 0.349 4.835 4.340 0.244 0.000 0.240 547 L C 1.770 178.528 176.870 -0.186 0.000 1.262 547 L CA -0.345 54.171 54.840 -0.540 0.000 1.058 547 L CB -0.053 41.542 42.059 -0.773 0.000 1.383 547 L HN 0.522 nan 8.230 nan 0.000 0.512 548 S N -0.491 115.178 115.700 -0.052 0.000 2.576 548 S HA 0.469 5.085 4.470 0.244 0.000 0.276 548 S C 1.523 176.185 174.600 0.103 0.000 1.339 548 S CA 0.135 58.353 58.200 0.030 0.000 1.039 548 S CB 0.104 63.305 63.200 0.001 0.000 0.902 548 S HN 0.628 nan 8.310 nan 0.000 0.516 549 G N 0.358 109.222 108.800 0.107 0.000 2.168 549 G HA2 -0.224 3.882 3.960 0.244 0.000 0.263 549 G HA3 -0.224 3.882 3.960 0.244 0.000 0.263 549 G C 0.727 175.768 174.900 0.235 0.000 0.977 549 G CA 0.860 46.005 45.100 0.074 0.000 0.659 549 G HN 0.713 nan 8.290 nan 0.000 0.533 550 W N -0.299 120.969 121.300 -0.053 0.000 2.408 550 W HA 0.448 5.221 4.660 0.188 0.000 0.311 550 W C 1.262 177.477 176.519 -0.507 0.000 1.190 550 W CA 1.276 58.432 57.345 -0.315 0.000 1.321 550 W CB -0.250 28.947 29.460 -0.439 0.000 1.143 550 W HN 0.185 nan 8.180 nan 0.000 0.501 551 F N -0.523 119.613 119.950 0.309 0.000 2.471 551 F HA 0.306 4.873 4.527 0.066 0.000 0.318 551 F C 0.523 176.465 175.800 0.237 0.000 1.308 551 F CA -0.367 57.804 58.000 0.285 0.000 1.162 551 F CB 0.105 39.232 39.000 0.212 0.000 1.383 551 F HN -0.387 nan 8.300 nan 0.000 0.552 552 V N 0.062 120.186 119.914 0.351 0.000 2.948 552 V HA 0.609 4.875 4.120 0.244 0.000 0.234 552 V C 0.783 177.021 176.094 0.240 0.000 1.205 552 V CA 0.673 63.125 62.300 0.253 0.000 1.234 552 V CB 0.671 32.626 31.823 0.221 0.000 1.020 552 V HN 0.394 nan 8.190 nan 0.000 0.491 553 A N -0.812 122.115 122.820 0.179 0.000 2.593 553 A HA 0.787 5.253 4.320 0.244 0.000 0.290 553 A C -0.267 176.973 177.584 -0.573 0.000 1.126 553 A CA 0.078 52.060 52.037 -0.092 0.000 0.695 553 A CB 1.187 19.991 19.000 -0.327 0.000 1.290 553 A HN 0.418 nan 8.150 nan 0.000 0.414 554 G N -1.212 106.944 108.800 -1.073 0.000 2.377 554 G HA2 0.532 4.638 3.960 0.244 0.000 0.299 554 G HA3 0.532 4.638 3.960 0.244 0.000 0.299 554 G C -0.852 173.372 174.900 -1.127 0.000 1.150 554 G CA -0.057 44.059 45.100 -1.639 0.000 0.847 554 G HN 0.579 nan 8.290 nan 0.000 0.501 555 Y N 0.998 121.067 120.300 -0.385 0.000 2.738 555 Y HA 0.320 5.008 4.550 0.230 0.000 0.249 555 Y C 1.401 177.210 175.900 -0.152 0.000 1.153 555 Y CA -0.727 57.246 58.100 -0.211 0.000 1.165 555 Y CB 0.558 38.912 38.460 -0.177 0.000 1.235 555 Y HN 0.484 nan 8.280 nan 0.000 0.559 556 S N 0.431 116.089 115.700 -0.070 0.000 2.549 556 S HA 0.339 4.956 4.470 0.244 0.000 0.286 556 S C 1.444 176.059 174.600 0.025 0.000 1.314 556 S CA 1.345 59.542 58.200 -0.004 0.000 1.062 556 S CB 0.202 63.410 63.200 0.013 0.000 0.865 556 S HN 0.983 nan 8.310 nan 0.000 0.498 557 G N 3.392 112.213 108.800 0.035 0.000 2.212 557 G HA2 -0.242 3.864 3.960 0.244 0.000 0.266 557 G HA3 -0.242 3.864 3.960 0.244 0.000 0.266 557 G C 0.817 175.749 174.900 0.053 0.000 0.978 557 G CA 0.489 45.619 45.100 0.051 0.000 0.632 557 G HN 1.287 nan 8.290 nan 0.000 0.537 558 G N -0.266 108.567 108.800 0.054 0.000 3.141 558 G HA2 0.409 4.515 3.960 0.244 0.000 0.218 558 G HA3 0.409 4.515 3.960 0.244 0.000 0.218 558 G C 0.421 175.344 174.900 0.037 0.000 1.170 558 G CA 1.147 46.295 45.100 0.079 0.000 0.769 558 G HN 1.163 nan 8.290 nan 0.000 0.546 559 D N -0.447 119.942 120.400 -0.017 0.000 2.716 559 D HA -0.160 4.627 4.640 0.244 0.000 0.239 559 D C -0.119 176.120 176.300 -0.101 0.000 1.125 559 D CA 0.323 54.287 54.000 -0.060 0.000 0.681 559 D CB -1.161 39.617 40.800 -0.035 0.000 1.070 559 D HN 0.103 nan 8.370 nan 0.000 0.432 560 I N 1.305 121.773 120.570 -0.171 0.000 2.377 560 I HA 0.364 4.680 4.170 0.244 0.000 0.293 560 I C -0.151 175.738 176.117 -0.379 0.000 0.987 560 I CA -0.739 60.355 61.300 -0.343 0.000 1.185 560 I CB 1.223 38.856 38.000 -0.612 0.000 1.341 560 I HN 0.107 nan 8.210 nan 0.000 0.455 561 Y N 5.974 125.968 120.300 -0.509 0.000 2.326 561 Y HA 0.440 5.141 4.550 0.250 0.000 0.329 561 Y C -0.316 175.334 175.900 -0.415 0.000 0.973 561 Y CA -0.436 57.392 58.100 -0.453 0.000 1.162 561 Y CB 0.949 39.236 38.460 -0.287 0.000 1.147 561 Y HN 0.619 nan 8.280 nan 0.000 0.456 562 H N 0.000 118.494 119.070 -0.960 0.000 2.539 562 H HA 0.000 4.699 4.556 0.239 0.000 0.296 562 H CA 0.000 55.605 56.048 -0.738 0.000 1.023 562 H CB 0.000 29.285 29.762 -0.795 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496