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 2bh9_1_A DATA FIRST_RESID 27 DATA SEQUENCE VQSDTHIFII MGASGDLAKK KIYPTIWWLF RDGLLPENTF IVGYARSRLT DATA SEQUENCE VADIRKQSEP FFKATPEEKL KLEDFFARNS YVAGQYDDAA SYQRLNSHMN DATA SEQUENCE ALHLGSQANR LFYLALPPTV YEAVTKNIHE SCMSQIGWNR IIVEKPFGRD DATA SEQUENCE LQSSDRLSNH ISSLFREDQI YRIDHYLGKE MVQNLMVLRF ANRIFGPIWN DATA SEQUENCE RDNIACVILT FKEPFGTEGR GGYFDEFGII RDVMQNHLLQ MLCLVAMEKP DATA SEQUENCE ASTNSDDVRD EKVKVLKCIS EVQANNVVLG QYVGNPDGEG EATKGYLDDP DATA SEQUENCE TVPRGSTTAT FAAVVLYVEN ERWDGVPFIL RCGKALNERK AEVRLQFHDV DATA SEQUENCE AGDIFHQQCK RNELVIRVQP NEAVYTKMMT KKPGMFFNPE ESELDLTYGN DATA SEQUENCE RYKNVKLPDA YERLILDVFC GSQMHFVRSD ELREAWRIFT PLLHQIELEK DATA SEQUENCE PKPIPYIYGS RGPTEADELM KRVGFQYEGT YKWVNPHKL 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 27 V HA 0.000 nan 4.120 nan 0.000 0.244 27 V C 0.000 176.117 176.094 0.039 0.000 1.182 27 V CA 0.000 62.319 62.300 0.031 0.000 1.235 27 V CB 0.000 31.839 31.823 0.027 0.000 1.184 28 Q N 0.990 120.819 119.800 0.047 0.000 2.280 28 Q HA 0.590 4.930 4.340 -0.001 0.000 0.259 28 Q C -0.764 175.281 176.000 0.075 0.000 0.964 28 Q CA 0.148 55.985 55.803 0.057 0.000 0.844 28 Q CB 2.646 31.413 28.738 0.049 0.000 1.334 28 Q HN 0.343 nan 8.270 nan 0.000 0.423 29 S N 1.989 117.744 115.700 0.091 0.000 2.473 29 S HA 0.487 4.956 4.470 -0.001 0.000 0.307 29 S C -0.689 174.002 174.600 0.152 0.000 1.094 29 S CA -0.580 57.697 58.200 0.127 0.000 1.070 29 S CB 0.893 64.166 63.200 0.122 0.000 1.019 29 S HN 0.381 nan 8.310 nan 0.000 0.480 30 D N 2.807 123.309 120.400 0.171 0.000 2.362 30 D HA 0.280 4.920 4.640 -0.001 0.000 0.242 30 D C 0.179 176.566 176.300 0.145 0.000 1.132 30 D CA 0.135 54.184 54.000 0.081 0.000 0.907 30 D CB 0.413 41.177 40.800 -0.059 0.000 1.195 30 D HN 0.472 nan 8.370 nan 0.000 0.429 31 T N 0.940 115.523 114.554 0.048 0.000 2.907 31 T HA 0.243 4.593 4.350 -0.001 0.000 0.298 31 T C -0.438 174.222 174.700 -0.067 0.000 1.017 31 T CA 0.033 62.238 62.100 0.175 0.000 1.118 31 T CB 0.116 69.096 68.868 0.186 0.000 0.948 31 T HN 0.262 nan 8.240 nan 0.000 0.531 32 H N 1.160 120.334 119.070 0.172 0.000 2.600 32 H HA 0.575 5.131 4.556 -0.001 0.000 0.357 32 H C -0.415 175.044 175.328 0.218 0.000 1.106 32 H CA -0.691 55.427 56.048 0.116 0.000 1.193 32 H CB 1.032 30.947 29.762 0.255 0.000 1.594 32 H HN 0.413 nan 8.280 nan 0.000 0.526 33 I N 2.811 123.477 120.570 0.160 0.000 2.410 33 I HA 0.155 4.325 4.170 -0.001 0.000 0.286 33 I C -0.949 175.238 176.117 0.118 0.000 1.009 33 I CA -0.673 60.723 61.300 0.160 0.000 1.111 33 I CB 1.355 39.353 38.000 -0.003 0.000 1.262 33 I HN 0.409 nan 8.210 nan 0.000 0.443 34 F N 8.176 128.166 119.950 0.067 0.000 2.334 34 F HA 0.501 5.027 4.527 -0.001 0.000 0.365 34 F C -0.183 175.603 175.800 -0.023 0.000 1.124 34 F CA -0.808 57.210 58.000 0.030 0.000 1.166 34 F CB 0.382 39.486 39.000 0.174 0.000 1.355 34 F HN 0.236 nan 8.300 nan 0.000 0.532 35 I N 6.998 127.334 120.570 -0.390 0.000 2.379 35 I HA 0.124 4.294 4.170 -0.001 0.000 0.290 35 I C 0.074 175.969 176.117 -0.370 0.000 1.063 35 I CA 0.165 61.281 61.300 -0.308 0.000 1.351 35 I CB 0.386 38.202 38.000 -0.307 0.000 1.410 35 I HN 0.366 nan 8.210 nan 0.000 0.505 36 I N 7.241 127.662 120.570 -0.247 0.000 2.282 36 I HA 0.212 4.382 4.170 -0.001 0.000 0.290 36 I C -0.097 176.035 176.117 0.026 0.000 1.090 36 I CA -0.280 60.900 61.300 -0.200 0.000 1.231 36 I CB 0.110 37.937 38.000 -0.289 0.000 1.434 36 I HN 0.408 nan 8.210 nan 0.000 0.487 37 M N 4.139 123.801 119.600 0.102 0.000 2.235 37 M HA 0.266 4.746 4.480 -0.001 0.000 0.351 37 M C 1.217 177.628 176.300 0.186 0.000 1.178 37 M CA 0.068 55.496 55.300 0.214 0.000 1.143 37 M CB 0.591 33.317 32.600 0.209 0.000 1.530 37 M HN 0.843 nan 8.290 nan 0.000 0.461 38 G N 1.633 110.580 108.800 0.245 0.000 2.143 38 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.248 38 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.248 38 G C 1.008 176.038 174.900 0.218 0.000 0.991 38 G CA 0.887 46.113 45.100 0.210 0.000 0.689 38 G HN 1.014 nan 8.290 nan 0.000 0.522 39 A N 0.776 123.736 122.820 0.233 0.000 1.923 39 A HA -0.163 4.157 4.320 -0.001 0.000 0.222 39 A C 2.811 180.605 177.584 0.351 0.000 1.258 39 A CA 3.240 55.464 52.037 0.311 0.000 0.670 39 A CB -1.191 18.036 19.000 0.379 0.000 0.834 39 A HN 1.983 nan 8.150 nan 0.000 0.470 40 S N -0.322 115.566 115.700 0.314 0.000 2.493 40 S HA 0.210 4.679 4.470 -0.001 0.000 0.243 40 S C 1.170 175.870 174.600 0.166 0.000 0.991 40 S CA 0.611 58.950 58.200 0.233 0.000 0.957 40 S CB -1.179 62.142 63.200 0.202 0.000 0.756 40 S HN 0.982 nan 8.310 nan 0.000 0.521 41 G N 0.842 109.740 108.800 0.164 0.000 2.621 41 G HA2 0.309 4.268 3.960 -0.001 0.000 0.271 41 G HA3 0.309 4.268 3.960 -0.001 0.000 0.271 41 G C 0.099 175.046 174.900 0.080 0.000 1.236 41 G CA -0.220 44.950 45.100 0.117 0.000 0.958 41 G HN 0.159 nan 8.290 nan 0.000 0.512 42 D N -0.737 119.689 120.400 0.045 0.000 2.123 42 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 42 D C 2.484 178.747 176.300 -0.062 0.000 0.976 42 D CA 0.421 54.412 54.000 -0.016 0.000 0.831 42 D CB -0.142 40.653 40.800 -0.008 0.000 0.974 42 D HN 0.174 nan 8.370 nan 0.000 0.469 43 L N 0.972 122.181 121.223 -0.024 0.000 2.079 43 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 43 L C 2.107 178.917 176.870 -0.100 0.000 1.081 43 L CA 1.681 56.482 54.840 -0.065 0.000 0.752 43 L CB -0.489 41.564 42.059 -0.009 0.000 0.896 43 L HN -0.030 nan 8.230 nan 0.000 0.433 44 A N -0.221 122.590 122.820 -0.015 0.000 1.897 44 A HA -0.214 4.105 4.320 -0.001 0.000 0.215 44 A C 2.346 180.046 177.584 0.192 0.000 1.181 44 A CA 1.748 53.808 52.037 0.040 0.000 0.620 44 A CB -0.538 18.546 19.000 0.140 0.000 0.821 44 A HN 0.591 nan 8.150 nan 0.000 0.443 45 K N -0.303 120.173 120.400 0.126 0.000 2.116 45 K HA -0.000 4.319 4.320 -0.001 0.000 0.203 45 K C 1.712 178.211 176.600 -0.168 0.000 1.052 45 K CA 1.503 57.845 56.287 0.091 0.000 0.952 45 K CB -0.159 32.362 32.500 0.035 0.000 0.729 45 K HN 0.308 nan 8.250 nan 0.000 0.446 46 K N -0.089 120.070 120.400 -0.400 0.000 2.314 46 K HA 0.077 4.397 4.320 -0.001 0.000 0.198 46 K C 1.545 177.961 176.600 -0.306 0.000 1.045 46 K CA 0.777 56.639 56.287 -0.709 0.000 0.988 46 K CB 0.363 32.440 32.500 -0.704 0.000 0.783 46 K HN 0.120 nan 8.250 nan 0.000 0.484 47 K N -0.626 119.639 120.400 -0.224 0.000 2.485 47 K HA 0.175 4.495 4.320 -0.001 0.000 0.200 47 K C 1.681 178.087 176.600 -0.325 0.000 1.352 47 K CA -0.002 56.133 56.287 -0.253 0.000 0.953 47 K CB 0.543 32.843 32.500 -0.333 0.000 1.387 47 K HN -0.085 nan 8.250 nan 0.000 0.512 48 I N 0.637 121.023 120.570 -0.307 0.000 2.277 48 I HA -0.132 4.038 4.170 -0.001 0.000 0.243 48 I C 2.110 178.106 176.117 -0.202 0.000 1.094 48 I CA 1.497 62.591 61.300 -0.343 0.000 1.393 48 I CB -1.151 36.556 38.000 -0.488 0.000 1.078 48 I HN 0.055 nan 8.210 nan 0.000 0.417 49 Y N 1.978 122.266 120.300 -0.019 0.000 2.114 49 Y HA -0.092 4.458 4.550 -0.001 0.000 0.284 49 Y C -0.106 175.700 175.900 -0.157 0.000 1.143 49 Y CA 1.878 60.058 58.100 0.132 0.000 1.135 49 Y CB -2.207 36.464 38.460 0.351 0.000 0.980 49 Y HN 0.171 nan 8.280 nan 0.000 0.499 50 P HA -0.112 nan 4.420 nan 0.000 0.218 50 P C 1.422 177.822 177.300 -1.500 0.000 1.149 50 P CA 1.877 64.491 63.100 -0.809 0.000 0.817 50 P CB -0.098 31.369 31.700 -0.387 0.000 0.785 51 T N -0.067 113.968 114.554 -0.865 0.000 2.812 51 T HA 0.009 4.358 4.350 -0.001 0.000 0.264 51 T C 1.753 176.229 174.700 -0.373 0.000 1.042 51 T CA 0.495 62.266 62.100 -0.549 0.000 1.140 51 T CB -0.584 68.179 68.868 -0.175 0.000 0.870 51 T HN 0.028 nan 8.240 nan 0.000 0.445 52 I N 0.795 121.157 120.570 -0.346 0.000 2.614 52 I HA -0.101 4.068 4.170 -0.001 0.000 0.258 52 I C 2.177 178.175 176.117 -0.199 0.000 1.189 52 I CA 0.957 62.088 61.300 -0.281 0.000 1.462 52 I CB -0.273 37.500 38.000 -0.378 0.000 1.092 52 I HN 0.585 nan 8.210 nan 0.000 0.442 53 W N 1.261 122.128 121.300 -0.722 0.000 2.378 53 W HA -0.222 4.437 4.660 -0.001 0.000 0.313 53 W C 2.046 178.317 176.519 -0.413 0.000 1.197 53 W CA 0.835 57.532 57.345 -1.080 0.000 1.304 53 W CB -0.814 27.459 29.460 -1.979 0.000 1.148 53 W HN 0.135 nan 8.180 nan 0.000 0.494 54 W N 1.269 122.154 121.300 -0.692 0.000 2.325 54 W HA -0.195 4.464 4.660 -0.001 0.000 0.299 54 W C 2.425 178.653 176.519 -0.485 0.000 1.215 54 W CA 1.052 58.013 57.345 -0.640 0.000 1.244 54 W CB -1.546 27.726 29.460 -0.314 0.000 1.140 54 W HN 0.028 nan 8.180 nan 0.000 0.523 55 L N -1.692 119.438 121.223 -0.154 0.000 2.156 55 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 55 L C 2.384 179.102 176.870 -0.253 0.000 1.095 55 L CA 0.979 55.702 54.840 -0.196 0.000 0.770 55 L CB -1.120 40.808 42.059 -0.219 0.000 0.914 55 L HN -0.180 nan 8.230 nan 0.000 0.439 56 F N 1.072 120.801 119.950 -0.367 0.000 2.031 56 F HA -0.225 4.302 4.527 -0.001 0.000 0.295 56 F C 2.889 178.445 175.800 -0.407 0.000 1.133 56 F CA 1.640 59.459 58.000 -0.303 0.000 1.188 56 F CB -0.320 38.616 39.000 -0.107 0.000 0.974 56 F HN -0.144 nan 8.300 nan 0.000 0.473 57 R N 0.345 120.474 120.500 -0.619 0.000 2.133 57 R HA -0.230 4.110 4.340 -0.001 0.000 0.245 57 R C 1.135 177.132 176.300 -0.505 0.000 1.137 57 R CA 2.300 57.921 56.100 -0.798 0.000 0.947 57 R CB -0.833 28.705 30.300 -1.270 0.000 0.865 57 R HN 0.296 nan 8.270 nan 0.000 0.437 58 D N -0.712 119.441 120.400 -0.411 0.000 2.323 58 D HA 0.093 4.733 4.640 -0.001 0.000 0.239 58 D C 0.623 176.758 176.300 -0.274 0.000 1.129 58 D CA 0.953 54.780 54.000 -0.288 0.000 0.865 58 D CB 0.047 40.713 40.800 -0.224 0.000 0.913 58 D HN 0.579 nan 8.370 nan 0.000 0.517 59 G N 0.900 109.485 108.800 -0.359 0.000 2.283 59 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.280 59 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.280 59 G C 0.955 175.694 174.900 -0.268 0.000 1.029 59 G CA 0.344 45.243 45.100 -0.334 0.000 0.840 59 G HN 0.457 nan 8.290 nan 0.000 0.505 60 L N -1.400 119.659 121.223 -0.273 0.000 2.509 60 L HA 0.339 4.678 4.340 -0.001 0.000 0.222 60 L C 1.580 178.273 176.870 -0.296 0.000 1.123 60 L CA 0.166 54.865 54.840 -0.235 0.000 0.856 60 L CB -0.103 41.840 42.059 -0.193 0.000 0.985 60 L HN 0.253 nan 8.230 nan 0.000 0.456 61 L N -0.522 120.481 121.223 -0.366 0.000 2.387 61 L HA 0.410 4.750 4.340 -0.001 0.000 0.266 61 L C -2.091 174.590 176.870 -0.315 0.000 1.059 61 L CA -2.164 52.388 54.840 -0.481 0.000 0.801 61 L CB 0.025 41.747 42.059 -0.562 0.000 1.223 61 L HN -0.238 nan 8.230 nan 0.000 0.456 62 P HA -0.007 nan 4.420 nan 0.000 0.267 62 P C 0.461 177.695 177.300 -0.110 0.000 1.205 62 P CA -0.064 62.907 63.100 -0.215 0.000 0.765 62 P CB 0.582 31.996 31.700 -0.477 0.000 0.828 63 E N 2.683 122.844 120.200 -0.066 0.000 2.197 63 E HA -0.268 4.082 4.350 -0.001 0.000 0.205 63 E C -0.047 176.538 176.600 -0.026 0.000 1.029 63 E CA 1.178 57.550 56.400 -0.047 0.000 0.828 63 E CB -0.014 29.672 29.700 -0.022 0.000 0.737 63 E HN 0.420 nan 8.360 nan 0.000 0.464 64 N N 1.180 119.907 118.700 0.044 0.000 3.105 64 N HA 0.102 4.842 4.740 -0.001 0.000 0.256 64 N C -1.289 174.241 175.510 0.033 0.000 1.174 64 N CA 0.153 53.233 53.050 0.050 0.000 1.030 64 N CB 1.420 40.058 38.487 0.252 0.000 1.305 64 N HN -0.084 nan 8.380 nan 0.000 0.509 65 T N 1.227 115.652 114.554 -0.215 0.000 2.829 65 T HA 0.560 4.909 4.350 -0.001 0.000 0.280 65 T C -0.556 173.853 174.700 -0.484 0.000 0.999 65 T CA -0.266 61.782 62.100 -0.087 0.000 0.983 65 T CB 0.824 69.732 68.868 0.068 0.000 0.968 65 T HN 0.068 nan 8.240 nan 0.000 0.446 66 F N 2.208 122.253 119.950 0.159 0.000 2.540 66 F HA 0.616 5.143 4.527 -0.001 0.000 0.317 66 F C -0.436 175.432 175.800 0.113 0.000 1.104 66 F CA -1.191 56.860 58.000 0.084 0.000 0.913 66 F CB 1.196 40.234 39.000 0.064 0.000 1.170 66 F HN 0.287 nan 8.300 nan 0.000 0.450 67 I N 3.652 124.329 120.570 0.178 0.000 2.336 67 I HA 0.448 4.617 4.170 -0.001 0.000 0.292 67 I C -0.518 175.724 176.117 0.209 0.000 0.991 67 I CA -0.769 60.651 61.300 0.200 0.000 1.227 67 I CB 1.389 39.441 38.000 0.086 0.000 1.366 67 I HN 0.202 nan 8.210 nan 0.000 0.466 68 V N 5.450 125.474 119.914 0.183 0.000 2.409 68 V HA 0.723 4.842 4.120 -0.001 0.000 0.291 68 V C 0.513 176.666 176.094 0.098 0.000 1.020 68 V CA -0.705 61.691 62.300 0.160 0.000 0.848 68 V CB 1.428 33.338 31.823 0.145 0.000 0.990 68 V HN 0.873 nan 8.190 nan 0.000 0.430 69 G N 2.894 111.761 108.800 0.112 0.000 2.348 69 G HA2 0.534 4.494 3.960 -0.001 0.000 0.312 69 G HA3 0.534 4.494 3.960 -0.001 0.000 0.312 69 G C -1.579 173.162 174.900 -0.265 0.000 1.126 69 G CA -0.324 44.809 45.100 0.054 0.000 0.865 69 G HN 0.637 nan 8.290 nan 0.000 0.474 70 Y N 1.628 121.745 120.300 -0.306 0.000 2.322 70 Y HA 0.609 5.159 4.550 -0.001 0.000 0.324 70 Y C -0.219 175.605 175.900 -0.126 0.000 1.027 70 Y CA -0.550 57.351 58.100 -0.332 0.000 1.179 70 Y CB 1.430 39.815 38.460 -0.125 0.000 1.136 70 Y HN 0.882 nan 8.280 nan 0.000 0.449 71 A N 5.325 127.868 122.820 -0.462 0.000 2.609 71 A HA 0.538 4.858 4.320 -0.001 0.000 0.291 71 A C -0.100 177.329 177.584 -0.259 0.000 1.096 71 A CA -0.955 51.023 52.037 -0.098 0.000 0.684 71 A CB 1.493 20.620 19.000 0.211 0.000 1.282 71 A HN 0.826 nan 8.150 nan 0.000 0.412 72 R N 0.429 120.784 120.500 -0.241 0.000 2.092 72 R HA 0.021 4.361 4.340 -0.001 0.000 0.231 72 R C 0.562 176.811 176.300 -0.085 0.000 1.119 72 R CA 1.234 57.171 56.100 -0.272 0.000 0.970 72 R CB -0.225 29.902 30.300 -0.289 0.000 0.864 72 R HN 0.706 nan 8.270 nan 0.000 0.440 73 S N 1.116 116.826 115.700 0.017 0.000 2.566 73 S HA 0.051 4.521 4.470 -0.001 0.000 0.280 73 S C 0.257 174.865 174.600 0.014 0.000 1.343 73 S CA 0.043 58.255 58.200 0.019 0.000 1.036 73 S CB 0.577 63.798 63.200 0.036 0.000 0.866 73 S HN 0.181 nan 8.310 nan 0.000 0.526 74 R N 1.508 121.968 120.500 -0.066 0.000 3.436 74 R HA 0.364 4.704 4.340 -0.001 0.000 0.247 74 R C -0.601 175.546 176.300 -0.255 0.000 1.434 74 R CA 0.015 56.051 56.100 -0.106 0.000 1.543 74 R CB -0.465 29.792 30.300 -0.071 0.000 1.289 74 R HN 0.429 nan 8.270 nan 0.000 0.664 75 L N -0.541 120.330 121.223 -0.587 0.000 2.400 75 L HA 0.648 4.988 4.340 -0.001 0.000 0.264 75 L C 0.746 177.244 176.870 -0.620 0.000 1.061 75 L CA -1.055 53.395 54.840 -0.652 0.000 0.799 75 L CB 1.180 42.814 42.059 -0.709 0.000 1.240 75 L HN 0.284 nan 8.230 nan 0.000 0.461 76 T N -3.326 111.008 114.554 -0.367 0.000 2.912 76 T HA 0.352 4.701 4.350 -0.001 0.000 0.288 76 T C 0.857 175.464 174.700 -0.155 0.000 1.030 76 T CA -0.806 61.173 62.100 -0.202 0.000 1.020 76 T CB 1.794 70.584 68.868 -0.129 0.000 1.056 76 T HN 0.230 nan 8.240 nan 0.000 0.480 77 V N 1.657 121.547 119.914 -0.039 0.000 2.660 77 V HA -0.157 3.963 4.120 -0.001 0.000 0.257 77 V C 2.872 178.902 176.094 -0.106 0.000 1.088 77 V CA 2.303 64.612 62.300 0.013 0.000 1.106 77 V CB -1.601 30.283 31.823 0.101 0.000 0.686 77 V HN 1.062 nan 8.190 nan 0.000 0.481 78 A N -0.135 122.598 122.820 -0.145 0.000 1.929 78 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 78 A C 2.024 179.473 177.584 -0.226 0.000 1.176 78 A CA 1.548 53.460 52.037 -0.209 0.000 0.628 78 A CB -0.374 18.531 19.000 -0.159 0.000 0.816 78 A HN 0.551 nan 8.150 nan 0.000 0.444 79 D N 0.077 120.361 120.400 -0.194 0.000 2.117 79 D HA -0.110 4.530 4.640 -0.001 0.000 0.198 79 D C 1.683 177.866 176.300 -0.195 0.000 0.982 79 D CA 0.895 54.784 54.000 -0.185 0.000 0.828 79 D CB -0.353 40.337 40.800 -0.182 0.000 0.967 79 D HN 0.282 nan 8.370 nan 0.000 0.464 80 I N 1.238 121.689 120.570 -0.199 0.000 2.335 80 I HA -0.190 3.980 4.170 -0.001 0.000 0.251 80 I C 2.371 178.328 176.117 -0.267 0.000 1.129 80 I CA 0.889 62.054 61.300 -0.224 0.000 1.402 80 I CB -0.559 37.334 38.000 -0.179 0.000 1.069 80 I HN -0.048 nan 8.210 nan 0.000 0.424 81 R N 0.309 120.622 120.500 -0.312 0.000 2.075 81 R HA -0.131 4.208 4.340 -0.001 0.000 0.226 81 R C 2.332 178.363 176.300 -0.449 0.000 1.114 81 R CA 0.995 56.773 56.100 -0.537 0.000 0.972 81 R CB -0.127 29.492 30.300 -1.135 0.000 0.869 81 R HN 0.195 nan 8.270 nan 0.000 0.437 82 K N 0.340 120.537 120.400 -0.338 0.000 2.097 82 K HA -0.186 4.134 4.320 -0.001 0.000 0.206 82 K C 1.703 178.187 176.600 -0.193 0.000 1.049 82 K CA 1.505 57.638 56.287 -0.256 0.000 0.933 82 K CB 0.166 32.547 32.500 -0.198 0.000 0.717 82 K HN 0.094 nan 8.250 nan 0.000 0.442 83 Q N -0.542 119.168 119.800 -0.149 0.000 2.354 83 Q HA 0.104 4.444 4.340 -0.001 0.000 0.203 83 Q C 1.621 177.659 176.000 0.064 0.000 0.933 83 Q CA 0.794 56.575 55.803 -0.037 0.000 0.901 83 Q CB 0.541 29.271 28.738 -0.013 0.000 1.007 83 Q HN 0.111 nan 8.270 nan 0.000 0.495 84 S N -0.758 114.897 115.700 -0.075 0.000 2.502 84 S HA 0.018 4.487 4.470 -0.001 0.000 0.228 84 S C 1.450 175.836 174.600 -0.357 0.000 1.061 84 S CA -0.027 58.174 58.200 0.001 0.000 0.935 84 S CB 0.031 63.203 63.200 -0.047 0.000 0.809 84 S HN 0.365 nan 8.310 nan 0.000 0.510 85 E N 1.286 121.056 120.200 -0.718 0.000 2.233 85 E HA -0.141 4.209 4.350 -0.001 0.000 0.199 85 E C -1.187 175.177 176.600 -0.393 0.000 1.004 85 E CA 1.160 57.052 56.400 -0.846 0.000 0.819 85 E CB -0.350 29.009 29.700 -0.567 0.000 0.738 85 E HN 0.413 nan 8.360 nan 0.000 0.478 86 P HA -0.068 nan 4.420 nan 0.000 0.242 86 P C 0.133 177.146 177.300 -0.479 0.000 1.197 86 P CA 0.873 63.733 63.100 -0.400 0.000 0.765 86 P CB -0.103 31.273 31.700 -0.541 0.000 0.936 87 F N -3.410 116.599 119.950 0.097 0.000 2.682 87 F HA 0.258 4.785 4.527 -0.001 0.000 0.308 87 F C 1.701 177.815 175.800 0.524 0.000 1.093 87 F CA -0.198 57.963 58.000 0.267 0.000 1.244 87 F CB -0.364 38.769 39.000 0.222 0.000 1.052 87 F HN -0.269 nan 8.300 nan 0.000 0.573 88 F N 0.859 120.973 119.950 0.272 0.000 2.407 88 F HA 0.021 4.547 4.527 -0.001 0.000 0.299 88 F C 1.254 177.455 175.800 0.668 0.000 1.097 88 F CA 0.284 58.495 58.000 0.351 0.000 1.422 88 F CB -0.651 38.292 39.000 -0.094 0.000 1.067 88 F HN -0.200 nan 8.300 nan 0.000 0.539 89 K N -0.548 120.196 120.400 0.573 0.000 3.117 89 K HA -0.174 4.146 4.320 -0.001 0.000 0.269 89 K C 0.095 176.918 176.600 0.373 0.000 1.098 89 K CA 0.588 57.109 56.287 0.390 0.000 0.785 89 K CB -1.658 31.041 32.500 0.332 0.000 1.242 89 K HN 0.244 nan 8.250 nan 0.000 0.491 90 A N 0.203 123.246 122.820 0.371 0.000 2.406 90 A HA 0.516 4.835 4.320 -0.001 0.000 0.243 90 A C 0.798 178.512 177.584 0.216 0.000 1.082 90 A CA 0.621 52.866 52.037 0.346 0.000 0.786 90 A CB 0.313 19.456 19.000 0.238 0.000 1.029 90 A HN 0.568 nan 8.150 nan 0.000 0.495 91 T N -1.796 112.886 114.554 0.213 0.000 2.930 91 T HA 0.634 4.983 4.350 -0.001 0.000 0.290 91 T C -2.308 172.469 174.700 0.129 0.000 1.052 91 T CA -1.634 60.549 62.100 0.138 0.000 1.017 91 T CB 1.631 70.570 68.868 0.117 0.000 1.137 91 T HN 0.255 nan 8.240 nan 0.000 0.511 92 P HA 0.011 nan 4.420 nan 0.000 0.218 92 P C 0.853 178.207 177.300 0.090 0.000 1.149 92 P CA 0.900 64.046 63.100 0.077 0.000 0.817 92 P CB 0.022 31.754 31.700 0.053 0.000 0.785 93 E N -0.044 120.211 120.200 0.092 0.000 2.338 93 E HA -0.129 4.220 4.350 -0.001 0.000 0.197 93 E C 1.397 178.075 176.600 0.129 0.000 1.007 93 E CA 0.749 57.204 56.400 0.091 0.000 0.849 93 E CB -0.775 28.966 29.700 0.069 0.000 0.774 93 E HN 0.482 nan 8.360 nan 0.000 0.506 94 E N 0.586 120.895 120.200 0.180 0.000 2.489 94 E HA -0.004 4.346 4.350 -0.001 0.000 0.193 94 E C 1.337 178.107 176.600 0.283 0.000 1.057 94 E CA -0.122 56.447 56.400 0.282 0.000 0.866 94 E CB 0.094 30.055 29.700 0.434 0.000 0.916 94 E HN 0.149 nan 8.360 nan 0.000 0.500 95 K N 0.972 121.484 120.400 0.186 0.000 2.030 95 K HA -0.262 4.058 4.320 -0.001 0.000 0.222 95 K C 2.097 178.806 176.600 0.182 0.000 1.056 95 K CA 1.531 57.908 56.287 0.151 0.000 0.957 95 K CB -0.278 32.284 32.500 0.103 0.000 0.727 95 K HN 0.116 nan 8.250 nan 0.000 0.452 96 L N 1.900 123.227 121.223 0.173 0.000 1.971 96 L HA -0.248 4.091 4.340 -0.001 0.000 0.215 96 L C 2.128 179.161 176.870 0.271 0.000 1.072 96 L CA 1.940 56.890 54.840 0.183 0.000 0.758 96 L CB -0.501 41.644 42.059 0.144 0.000 0.889 96 L HN 0.153 nan 8.230 nan 0.000 0.433 97 K N -0.991 119.615 120.400 0.343 0.000 2.089 97 K HA -0.256 4.064 4.320 -0.001 0.000 0.210 97 K C 2.100 179.112 176.600 0.686 0.000 1.048 97 K CA 1.897 58.518 56.287 0.557 0.000 0.926 97 K CB -0.610 32.231 32.500 0.569 0.000 0.714 97 K HN 0.252 nan 8.250 nan 0.000 0.448 98 L N 1.768 123.282 121.223 0.485 0.000 2.046 98 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 98 L C 2.172 179.256 176.870 0.358 0.000 1.077 98 L CA 1.722 56.694 54.840 0.221 0.000 0.747 98 L CB -0.258 41.824 42.059 0.038 0.000 0.896 98 L HN 0.119 nan 8.230 nan 0.000 0.432 99 E N -0.665 119.710 120.200 0.293 0.000 2.077 99 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 99 E C 1.817 178.561 176.600 0.239 0.000 0.989 99 E CA 1.625 58.174 56.400 0.249 0.000 0.800 99 E CB -0.344 29.460 29.700 0.173 0.000 0.746 99 E HN 0.579 nan 8.360 nan 0.000 0.452 100 D N -0.552 120.000 120.400 0.254 0.000 2.234 100 D HA -0.093 4.546 4.640 -0.001 0.000 0.205 100 D C 1.597 177.934 176.300 0.060 0.000 0.962 100 D CA 0.200 54.326 54.000 0.210 0.000 0.855 100 D CB -0.094 40.892 40.800 0.310 0.000 0.951 100 D HN 0.077 nan 8.370 nan 0.000 0.500 101 F N -0.494 119.335 119.950 -0.201 0.000 2.259 101 F HA -0.007 4.519 4.527 -0.001 0.000 0.298 101 F C 1.252 176.739 175.800 -0.522 0.000 1.088 101 F CA 1.042 58.606 58.000 -0.727 0.000 1.358 101 F CB -0.126 38.446 39.000 -0.715 0.000 1.040 101 F HN -0.087 nan 8.300 nan 0.000 0.505 102 F N 0.168 120.064 119.950 -0.090 0.000 2.473 102 F HA 0.207 4.734 4.527 -0.001 0.000 0.294 102 F C 2.475 178.223 175.800 -0.085 0.000 1.103 102 F CA 0.752 58.682 58.000 -0.117 0.000 1.442 102 F CB -1.182 37.825 39.000 0.012 0.000 1.097 102 F HN 0.042 nan 8.300 nan 0.000 0.547 103 A N 0.475 123.354 122.820 0.099 0.000 1.933 103 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 103 A C 2.073 179.695 177.584 0.064 0.000 1.175 103 A CA 1.179 53.270 52.037 0.090 0.000 0.628 103 A CB -0.565 18.492 19.000 0.095 0.000 0.814 103 A HN 0.328 nan 8.150 nan 0.000 0.444 104 R N 0.088 120.557 120.500 -0.052 0.000 2.325 104 R HA 0.134 4.474 4.340 -0.001 0.000 0.214 104 R C -0.301 175.977 176.300 -0.036 0.000 0.961 104 R CA -0.056 56.021 56.100 -0.038 0.000 1.086 104 R CB -0.219 29.916 30.300 -0.276 0.000 1.037 104 R HN 0.434 nan 8.270 nan 0.000 0.493 105 N N 0.971 119.635 118.700 -0.059 0.000 2.417 105 N HA 0.231 4.971 4.740 -0.001 0.000 0.300 105 N C -0.723 174.887 175.510 0.167 0.000 1.102 105 N CA -0.024 53.035 53.050 0.015 0.000 0.886 105 N CB 2.026 40.492 38.487 -0.035 0.000 1.203 105 N HN 0.063 nan 8.380 nan 0.000 0.496 106 S N 0.717 116.557 115.700 0.233 0.000 2.596 106 S HA 0.493 4.962 4.470 -0.001 0.000 0.270 106 S C -1.688 173.082 174.600 0.283 0.000 1.155 106 S CA -0.791 57.576 58.200 0.279 0.000 0.827 106 S CB 2.004 65.437 63.200 0.388 0.000 1.130 106 S HN 0.562 nan 8.310 nan 0.000 0.467 107 Y N 0.391 120.740 120.300 0.083 0.000 2.442 107 Y HA 0.705 5.255 4.550 -0.001 0.000 0.344 107 Y C -1.621 174.220 175.900 -0.098 0.000 0.976 107 Y CA -0.806 57.310 58.100 0.026 0.000 1.040 107 Y CB 2.004 40.485 38.460 0.035 0.000 1.228 107 Y HN 0.731 nan 8.280 nan 0.000 0.451 108 V N 5.823 125.477 119.914 -0.434 0.000 2.447 108 V HA 0.682 4.802 4.120 -0.001 0.000 0.292 108 V C -0.189 175.665 176.094 -0.400 0.000 1.021 108 V CA -0.726 61.401 62.300 -0.288 0.000 0.850 108 V CB 1.083 32.740 31.823 -0.276 0.000 1.005 108 V HN 0.978 nan 8.190 nan 0.000 0.426 109 A N 3.660 126.418 122.820 -0.103 0.000 2.351 109 A HA 0.928 5.248 4.320 -0.001 0.000 0.257 109 A C 0.592 177.939 177.584 -0.394 0.000 1.087 109 A CA 0.550 52.496 52.037 -0.151 0.000 0.798 109 A CB 0.793 19.832 19.000 0.065 0.000 1.033 109 A HN 1.573 nan 8.150 nan 0.000 0.488 110 G N 0.269 108.715 108.800 -0.590 0.000 2.338 110 G HA2 0.492 4.451 3.960 -0.001 0.000 0.295 110 G HA3 0.492 4.451 3.960 -0.001 0.000 0.295 110 G C -1.522 172.998 174.900 -0.633 0.000 1.461 110 G CA -0.864 43.898 45.100 -0.563 0.000 0.817 110 G HN 0.814 nan 8.290 nan 0.000 0.556 111 Q N -0.827 118.738 119.800 -0.391 0.000 2.212 111 Q HA 0.539 4.879 4.340 -0.001 0.000 0.238 111 Q C 0.053 175.918 176.000 -0.225 0.000 0.955 111 Q CA -0.703 54.858 55.803 -0.403 0.000 0.906 111 Q CB 1.104 29.737 28.738 -0.176 0.000 1.215 111 Q HN 0.563 nan 8.270 nan 0.000 0.478 112 Y N -0.481 119.912 120.300 0.154 0.000 2.561 112 Y HA 0.030 4.579 4.550 -0.001 0.000 0.291 112 Y C 0.651 176.807 175.900 0.426 0.000 1.141 112 Y CA 0.493 58.776 58.100 0.304 0.000 1.303 112 Y CB 0.380 38.983 38.460 0.237 0.000 1.015 112 Y HN 0.611 nan 8.280 nan 0.000 0.547 113 D N -1.021 119.620 120.400 0.401 0.000 2.594 113 D HA 0.035 4.674 4.640 -0.001 0.000 0.256 113 D C -1.096 175.354 176.300 0.251 0.000 1.393 113 D CA -0.074 54.118 54.000 0.320 0.000 0.797 113 D CB 0.037 40.956 40.800 0.198 0.000 1.110 113 D HN 0.096 nan 8.370 nan 0.000 0.495 114 D N -0.205 120.352 120.400 0.261 0.000 2.359 114 D HA 0.460 5.100 4.640 -0.001 0.000 0.230 114 D C 1.374 177.825 176.300 0.251 0.000 1.118 114 D CA -0.159 53.946 54.000 0.176 0.000 0.844 114 D CB 1.341 42.192 40.800 0.084 0.000 1.059 114 D HN 0.039 nan 8.370 nan 0.000 0.493 115 A N 4.149 127.085 122.820 0.194 0.000 1.892 115 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 115 A C 2.220 179.909 177.584 0.176 0.000 1.188 115 A CA 2.027 54.177 52.037 0.189 0.000 0.631 115 A CB -1.021 18.042 19.000 0.105 0.000 0.822 115 A HN 0.705 nan 8.150 nan 0.000 0.447 116 A N -0.783 122.107 122.820 0.117 0.000 1.917 116 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 116 A C 2.463 180.103 177.584 0.093 0.000 1.182 116 A CA 2.321 54.410 52.037 0.086 0.000 0.633 116 A CB -1.052 17.981 19.000 0.055 0.000 0.819 116 A HN 0.476 nan 8.150 nan 0.000 0.448 117 S N -1.624 114.130 115.700 0.090 0.000 2.370 117 S HA -0.174 4.296 4.470 -0.001 0.000 0.226 117 S C 1.748 176.376 174.600 0.047 0.000 1.033 117 S CA 1.679 59.909 58.200 0.050 0.000 1.011 117 S CB -0.530 62.666 63.200 -0.007 0.000 0.852 117 S HN 0.682 nan 8.310 nan 0.000 0.457 118 Y N 1.410 121.785 120.300 0.126 0.000 2.509 118 Y HA 0.024 4.573 4.550 -0.001 0.000 0.293 118 Y C 2.580 178.502 175.900 0.037 0.000 1.133 118 Y CA 0.538 58.663 58.100 0.043 0.000 1.283 118 Y CB -0.065 38.401 38.460 0.011 0.000 1.001 118 Y HN 0.159 nan 8.280 nan 0.000 0.555 119 Q N -0.049 119.850 119.800 0.164 0.000 2.137 119 Q HA -0.056 4.283 4.340 -0.001 0.000 0.198 119 Q C 2.201 178.256 176.000 0.093 0.000 0.960 119 Q CA 1.059 56.927 55.803 0.109 0.000 0.847 119 Q CB -0.202 28.587 28.738 0.085 0.000 0.915 119 Q HN 0.453 nan 8.270 nan 0.000 0.448 120 R N 0.043 120.597 120.500 0.089 0.000 2.075 120 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 120 R C 2.236 178.603 176.300 0.112 0.000 1.126 120 R CA 0.930 57.082 56.100 0.087 0.000 0.963 120 R CB -0.403 29.937 30.300 0.067 0.000 0.858 120 R HN 0.143 nan 8.270 nan 0.000 0.435 121 L N 1.405 122.687 121.223 0.099 0.000 2.046 121 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 121 L C 1.654 178.602 176.870 0.131 0.000 1.077 121 L CA 1.850 56.739 54.840 0.082 0.000 0.747 121 L CB -0.723 41.276 42.059 -0.101 0.000 0.896 121 L HN 0.051 nan 8.230 nan 0.000 0.432 122 N N -0.695 118.075 118.700 0.117 0.000 2.080 122 N HA -0.179 4.561 4.740 -0.001 0.000 0.189 122 N C 1.896 177.455 175.510 0.082 0.000 1.036 122 N CA 1.674 54.788 53.050 0.107 0.000 0.846 122 N CB -0.183 38.360 38.487 0.093 0.000 1.015 122 N HN 0.552 nan 8.380 nan 0.000 0.423 123 S N -1.508 114.240 115.700 0.080 0.000 2.447 123 S HA -0.161 4.308 4.470 -0.001 0.000 0.233 123 S C 1.801 176.437 174.600 0.059 0.000 1.006 123 S CA 1.000 59.232 58.200 0.052 0.000 0.957 123 S CB -0.669 62.558 63.200 0.046 0.000 0.773 123 S HN 0.525 nan 8.310 nan 0.000 0.507 124 H N 2.173 121.248 119.070 0.008 0.000 2.387 124 H HA 0.073 4.629 4.556 -0.001 0.000 0.299 124 H C 1.939 177.248 175.328 -0.033 0.000 1.090 124 H CA 2.045 58.092 56.048 -0.001 0.000 1.332 124 H CB -0.285 29.491 29.762 0.024 0.000 1.386 124 H HN 0.397 nan 8.280 nan 0.000 0.516 125 M N -0.353 119.241 119.600 -0.009 0.000 2.236 125 M HA -0.073 4.406 4.480 -0.001 0.000 0.266 125 M C 1.629 177.837 176.300 -0.152 0.000 1.070 125 M CA 0.985 56.223 55.300 -0.103 0.000 1.137 125 M CB -0.084 32.501 32.600 -0.024 0.000 1.378 125 M HN 0.306 nan 8.290 nan 0.000 0.426 126 N N 1.610 120.250 118.700 -0.099 0.000 2.309 126 N HA -0.067 4.673 4.740 -0.001 0.000 0.182 126 N C 1.649 177.079 175.510 -0.133 0.000 1.018 126 N CA 1.494 54.481 53.050 -0.105 0.000 0.876 126 N CB -0.307 38.142 38.487 -0.064 0.000 0.972 126 N HN 0.350 nan 8.380 nan 0.000 0.434 127 A N 0.532 123.264 122.820 -0.146 0.000 2.239 127 A HA 0.046 4.366 4.320 -0.001 0.000 0.209 127 A C 0.773 178.226 177.584 -0.218 0.000 1.171 127 A CA 0.190 52.135 52.037 -0.154 0.000 0.768 127 A CB -0.178 18.739 19.000 -0.139 0.000 0.790 127 A HN 0.065 nan 8.150 nan 0.000 0.478 128 L N -0.176 120.872 121.223 -0.292 0.000 2.375 128 L HA 0.176 4.516 4.340 -0.001 0.000 0.271 128 L C 0.908 177.591 176.870 -0.312 0.000 1.107 128 L CA -0.634 53.949 54.840 -0.428 0.000 0.806 128 L CB 0.375 42.082 42.059 -0.588 0.000 1.146 128 L HN 0.452 nan 8.230 nan 0.000 0.447 129 H N 5.405 124.246 119.070 -0.382 0.000 3.237 129 H HA -0.093 4.462 4.556 -0.001 0.000 0.263 129 H C -0.061 175.201 175.328 -0.111 0.000 0.854 129 H CA -0.170 55.786 56.048 -0.154 0.000 1.416 129 H CB 0.281 30.050 29.762 0.011 0.000 1.432 129 H HN 0.502 nan 8.280 nan 0.000 0.529 130 L N 4.443 125.418 121.223 -0.413 0.000 3.762 130 L HA -0.195 4.145 4.340 -0.001 0.000 0.460 130 L C 1.699 178.456 176.870 -0.190 0.000 1.255 130 L CA 1.368 56.026 54.840 -0.303 0.000 0.783 130 L CB -2.067 39.796 42.059 -0.326 0.000 1.600 130 L HN 0.873 nan 8.230 nan 0.000 0.862 131 G N -1.724 106.964 108.800 -0.187 0.000 2.880 131 G HA2 0.102 4.062 3.960 -0.001 0.000 0.209 131 G HA3 0.102 4.062 3.960 -0.001 0.000 0.209 131 G C 1.198 176.016 174.900 -0.135 0.000 1.157 131 G CA 0.592 45.588 45.100 -0.173 0.000 0.779 131 G HN 0.537 nan 8.290 nan 0.000 0.539 132 S N 0.501 116.127 115.700 -0.124 0.000 2.478 132 S HA 0.007 4.477 4.470 -0.001 0.000 0.222 132 S C 1.967 176.505 174.600 -0.104 0.000 1.008 132 S CA 0.404 58.546 58.200 -0.097 0.000 0.928 132 S CB 0.119 63.269 63.200 -0.084 0.000 0.781 132 S HN 0.401 nan 8.310 nan 0.000 0.518 133 Q N 0.858 120.582 119.800 -0.128 0.000 2.350 133 Q HA 0.404 4.744 4.340 -0.001 0.000 0.225 133 Q C 0.768 176.647 176.000 -0.201 0.000 0.878 133 Q CA 0.110 55.831 55.803 -0.138 0.000 0.935 133 Q CB -0.133 28.534 28.738 -0.120 0.000 1.099 133 Q HN 0.478 nan 8.270 nan 0.000 0.527 134 A N 2.886 125.579 122.820 -0.212 0.000 2.555 134 A HA 0.015 4.335 4.320 -0.001 0.000 0.233 134 A C 0.215 177.522 177.584 -0.462 0.000 1.060 134 A CA -0.052 51.804 52.037 -0.301 0.000 0.759 134 A CB 0.040 18.922 19.000 -0.196 0.000 0.995 134 A HN 0.179 nan 8.150 nan 0.000 0.506 135 N N 1.390 119.610 118.700 -0.800 0.000 2.458 135 N HA 0.270 5.009 4.740 -0.001 0.000 0.270 135 N C -0.448 174.574 175.510 -0.814 0.000 1.102 135 N CA 0.158 52.461 53.050 -1.245 0.000 0.967 135 N CB 0.957 37.978 38.487 -2.442 0.000 1.078 135 N HN 0.495 nan 8.380 nan 0.000 0.471 136 R N 1.641 121.844 120.500 -0.494 0.000 2.338 136 R HA 0.482 4.822 4.340 -0.001 0.000 0.317 136 R C -0.376 175.812 176.300 -0.186 0.000 0.968 136 R CA -0.364 55.526 56.100 -0.351 0.000 0.849 136 R CB 1.334 31.449 30.300 -0.309 0.000 1.128 136 R HN 0.389 nan 8.270 nan 0.000 0.448 137 L N 4.864 125.905 121.223 -0.304 0.000 2.319 137 L HA 0.478 4.818 4.340 -0.001 0.000 0.281 137 L C -1.091 175.552 176.870 -0.378 0.000 1.005 137 L CA -0.562 54.193 54.840 -0.142 0.000 0.828 137 L CB 0.854 42.882 42.059 -0.052 0.000 1.227 137 L HN 0.525 nan 8.230 nan 0.000 0.415 138 F N 2.843 122.721 119.950 -0.121 0.000 2.361 138 F HA 0.285 4.812 4.527 -0.001 0.000 0.364 138 F C -0.102 175.580 175.800 -0.196 0.000 1.117 138 F CA -0.638 57.265 58.000 -0.162 0.000 1.071 138 F CB 0.659 39.596 39.000 -0.105 0.000 1.188 138 F HN 0.270 nan 8.300 nan 0.000 0.464 139 Y N 3.994 124.165 120.300 -0.215 0.000 2.350 139 Y HA 0.464 5.013 4.550 -0.001 0.000 0.340 139 Y C -0.521 175.339 175.900 -0.065 0.000 1.006 139 Y CA -0.993 57.008 58.100 -0.165 0.000 1.166 139 Y CB 0.840 39.115 38.460 -0.307 0.000 1.168 139 Y HN 0.411 nan 8.280 nan 0.000 0.502 140 L N 6.812 127.990 121.223 -0.075 0.000 2.466 140 L HA 0.335 4.674 4.340 -0.001 0.000 0.248 140 L C 0.793 177.785 176.870 0.203 0.000 1.240 140 L CA -0.020 54.844 54.840 0.041 0.000 1.180 140 L CB -0.143 41.853 42.059 -0.105 0.000 1.413 140 L HN 0.809 nan 8.230 nan 0.000 0.406 141 A N 3.579 126.599 122.820 0.335 0.000 2.958 141 A HA 0.451 4.770 4.320 -0.001 0.000 0.247 141 A C 0.293 177.982 177.584 0.175 0.000 1.679 141 A CA 0.093 52.298 52.037 0.281 0.000 1.345 141 A CB -0.806 18.295 19.000 0.169 0.000 1.013 141 A HN 0.504 nan 8.150 nan 0.000 0.641 142 L N 0.046 121.380 121.223 0.185 0.000 2.309 142 L HA 0.528 4.868 4.340 -0.001 0.000 0.261 142 L C -2.168 174.786 176.870 0.141 0.000 1.021 142 L CA -2.534 52.372 54.840 0.109 0.000 0.823 142 L CB 2.146 44.198 42.059 -0.013 0.000 1.366 142 L HN 0.124 nan 8.230 nan 0.000 0.423 143 P HA 0.159 nan 4.420 nan 0.000 0.272 143 P C -2.436 174.560 177.300 -0.507 0.000 1.230 143 P CA -1.392 61.635 63.100 -0.122 0.000 0.788 143 P CB 0.168 31.816 31.700 -0.086 0.000 0.949 144 P HA -0.117 nan 4.420 nan 0.000 0.223 144 P C 1.245 177.965 177.300 -0.966 0.000 1.144 144 P CA 1.585 63.766 63.100 -1.533 0.000 0.783 144 P CB -0.638 30.692 31.700 -0.618 0.000 0.771 145 T N -3.909 110.355 114.554 -0.483 0.000 3.160 145 T HA 0.014 4.364 4.350 -0.001 0.000 0.257 145 T C 1.299 175.903 174.700 -0.159 0.000 1.147 145 T CA 0.774 62.725 62.100 -0.248 0.000 1.064 145 T CB -0.982 67.803 68.868 -0.139 0.000 0.949 145 T HN 0.115 nan 8.240 nan 0.000 0.526 146 V N -4.021 115.784 119.914 -0.181 0.000 3.605 146 V HA 0.289 4.408 4.120 -0.001 0.000 0.284 146 V C 1.940 178.092 176.094 0.098 0.000 1.386 146 V CA -0.542 61.745 62.300 -0.021 0.000 1.053 146 V CB -1.139 30.650 31.823 -0.057 0.000 0.857 146 V HN 0.157 nan 8.190 nan 0.000 0.436 147 Y N 2.366 122.650 120.300 -0.028 0.000 2.132 147 Y HA -0.221 4.329 4.550 -0.001 0.000 0.280 147 Y C 2.599 178.494 175.900 -0.008 0.000 1.193 147 Y CA 1.856 59.951 58.100 -0.008 0.000 1.157 147 Y CB -0.921 37.548 38.460 0.014 0.000 0.966 147 Y HN 0.433 nan 8.280 nan 0.000 0.511 148 E N -0.629 119.601 120.200 0.050 0.000 2.028 148 E HA -0.121 4.229 4.350 -0.001 0.000 0.190 148 E C 2.491 179.097 176.600 0.011 0.000 0.984 148 E CA 0.867 57.145 56.400 -0.204 0.000 0.800 148 E CB -0.275 29.135 29.700 -0.483 0.000 0.758 148 E HN 0.377 nan 8.360 nan 0.000 0.448 149 A N 1.070 123.913 122.820 0.039 0.000 1.908 149 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 149 A C 2.497 180.146 177.584 0.108 0.000 1.181 149 A CA 1.389 53.481 52.037 0.092 0.000 0.627 149 A CB -0.700 18.383 19.000 0.138 0.000 0.818 149 A HN 0.113 nan 8.150 nan 0.000 0.445 150 V N 0.453 120.456 119.914 0.149 0.000 2.307 150 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 150 V C 3.006 179.117 176.094 0.030 0.000 1.045 150 V CA 2.413 64.798 62.300 0.143 0.000 1.024 150 V CB -1.527 30.400 31.823 0.174 0.000 0.651 150 V HN 0.831 nan 8.190 nan 0.000 0.449 151 T N -0.962 113.654 114.554 0.104 0.000 2.788 151 T HA -0.273 4.077 4.350 -0.001 0.000 0.268 151 T C 1.848 176.665 174.700 0.195 0.000 1.044 151 T CA 1.813 64.009 62.100 0.159 0.000 1.139 151 T CB -0.297 68.709 68.868 0.229 0.000 0.867 151 T HN 0.518 nan 8.240 nan 0.000 0.454 152 K N 1.262 121.762 120.400 0.166 0.000 2.002 152 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 152 K C 2.354 178.915 176.600 -0.066 0.000 1.048 152 K CA 1.526 57.852 56.287 0.065 0.000 0.930 152 K CB -0.306 32.269 32.500 0.126 0.000 0.714 152 K HN 0.253 nan 8.250 nan 0.000 0.438 153 N N 0.941 119.497 118.700 -0.239 0.000 2.166 153 N HA -0.134 4.606 4.740 -0.001 0.000 0.186 153 N C 2.019 177.173 175.510 -0.594 0.000 1.019 153 N CA 1.237 53.931 53.050 -0.593 0.000 0.856 153 N CB -0.124 37.562 38.487 -1.335 0.000 0.993 153 N HN 0.267 nan 8.380 nan 0.000 0.426 154 I N 0.492 120.803 120.570 -0.432 0.000 2.142 154 I HA -0.317 3.853 4.170 -0.001 0.000 0.240 154 I C 2.453 178.474 176.117 -0.160 0.000 1.078 154 I CA 1.386 62.496 61.300 -0.316 0.000 1.343 154 I CB -0.305 37.463 38.000 -0.387 0.000 1.046 154 I HN 0.225 nan 8.210 nan 0.000 0.405 155 H N 0.503 119.470 119.070 -0.172 0.000 2.387 155 H HA -0.242 4.313 4.556 -0.001 0.000 0.299 155 H C 2.163 177.355 175.328 -0.226 0.000 1.099 155 H CA 2.158 58.027 56.048 -0.299 0.000 1.315 155 H CB -0.024 29.379 29.762 -0.597 0.000 1.380 155 H HN 0.394 nan 8.280 nan 0.000 0.513 156 E N -0.239 119.868 120.200 -0.154 0.000 2.072 156 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 156 E C 1.611 178.110 176.600 -0.167 0.000 0.985 156 E CA 1.730 58.026 56.400 -0.173 0.000 0.801 156 E CB 0.065 29.720 29.700 -0.076 0.000 0.750 156 E HN 0.619 nan 8.360 nan 0.000 0.452 157 S N -1.949 113.673 115.700 -0.130 0.000 2.628 157 S HA 0.125 4.594 4.470 -0.001 0.000 0.246 157 S C 1.263 175.858 174.600 -0.008 0.000 1.062 157 S CA -0.222 57.946 58.200 -0.053 0.000 1.028 157 S CB 0.347 63.553 63.200 0.011 0.000 0.985 157 S HN 0.288 nan 8.310 nan 0.000 0.551 158 C N 1.896 121.186 119.300 -0.016 0.000 3.000 158 C HA 0.559 5.019 4.460 -0.001 0.000 0.286 158 C C 0.251 175.326 174.990 0.140 0.000 1.343 158 C CA -0.557 58.514 59.018 0.087 0.000 1.742 158 C CB -1.657 26.166 27.740 0.139 0.000 2.200 158 C HN 0.527 nan 8.230 nan 0.000 0.621 159 M N 1.359 120.979 119.600 0.035 0.000 2.216 159 M HA 0.242 4.722 4.480 -0.001 0.000 0.356 159 M C 0.569 176.899 176.300 0.050 0.000 1.205 159 M CA 0.518 55.859 55.300 0.068 0.000 1.122 159 M CB 0.896 33.470 32.600 -0.043 0.000 1.571 159 M HN 0.183 nan 8.290 nan 0.000 0.464 160 S N 2.171 117.915 115.700 0.074 0.000 2.548 160 S HA 0.125 4.595 4.470 -0.001 0.000 0.277 160 S C 0.759 175.355 174.600 -0.006 0.000 1.315 160 S CA -0.494 57.712 58.200 0.010 0.000 1.050 160 S CB 0.577 63.758 63.200 -0.032 0.000 0.918 160 S HN 0.718 nan 8.310 nan 0.000 0.497 161 Q N 3.493 123.277 119.800 -0.026 0.000 2.451 161 Q HA 0.177 4.517 4.340 -0.001 0.000 0.206 161 Q C 1.062 177.047 176.000 -0.025 0.000 0.947 161 Q CA 0.651 56.437 55.803 -0.029 0.000 0.937 161 Q CB 0.057 28.774 28.738 -0.036 0.000 1.025 161 Q HN 0.710 nan 8.270 nan 0.000 0.511 162 I N -1.684 118.864 120.570 -0.038 0.000 4.049 162 I HA 0.159 4.329 4.170 -0.001 0.000 0.237 162 I C 1.403 177.488 176.117 -0.052 0.000 1.076 162 I CA 0.586 61.859 61.300 -0.044 0.000 1.610 162 I CB -1.182 36.781 38.000 -0.062 0.000 1.544 162 I HN 0.004 nan 8.210 nan 0.000 0.458 163 G N 1.204 109.930 108.800 -0.124 0.000 2.647 163 G HA2 0.025 3.985 3.960 -0.001 0.000 0.271 163 G HA3 0.025 3.985 3.960 -0.001 0.000 0.271 163 G C -0.300 174.543 174.900 -0.096 0.000 1.300 163 G CA -0.437 44.527 45.100 -0.227 0.000 0.997 163 G HN 0.464 nan 8.290 nan 0.000 0.533 164 W N -0.854 120.442 121.300 -0.007 0.000 2.359 164 W HA 0.561 5.221 4.660 -0.001 0.000 0.344 164 W C -0.795 175.754 176.519 0.049 0.000 1.170 164 W CA -1.052 56.309 57.345 0.027 0.000 1.296 164 W CB 0.706 30.184 29.460 0.030 0.000 1.197 164 W HN 0.200 nan 8.180 nan 0.000 0.618 165 N N 2.418 121.449 118.700 0.552 0.000 2.448 165 N HA 0.359 5.098 4.740 -0.001 0.000 0.279 165 N C -1.023 174.744 175.510 0.430 0.000 1.025 165 N CA -0.722 52.629 53.050 0.502 0.000 0.898 165 N CB 2.205 40.957 38.487 0.441 0.000 1.303 165 N HN 0.305 nan 8.380 nan 0.000 0.495 166 R N 1.692 122.415 120.500 0.371 0.000 2.513 166 R HA 0.560 4.899 4.340 -0.001 0.000 0.301 166 R C -0.020 176.308 176.300 0.046 0.000 0.968 166 R CA -0.763 55.405 56.100 0.113 0.000 0.872 166 R CB 2.019 32.218 30.300 -0.168 0.000 1.177 166 R HN 0.571 nan 8.270 nan 0.000 0.444 167 I N -0.119 120.395 120.570 -0.094 0.000 2.412 167 I HA 0.524 4.694 4.170 -0.001 0.000 0.296 167 I C -0.708 175.304 176.117 -0.175 0.000 0.987 167 I CA -1.113 60.077 61.300 -0.183 0.000 1.180 167 I CB 1.209 38.927 38.000 -0.471 0.000 1.340 167 I HN 0.371 nan 8.210 nan 0.000 0.455 168 I N 6.686 127.121 120.570 -0.225 0.000 2.354 168 I HA 0.470 4.640 4.170 -0.001 0.000 0.292 168 I C -0.135 175.772 176.117 -0.351 0.000 0.989 168 I CA -0.419 60.717 61.300 -0.274 0.000 1.188 168 I CB 1.773 39.508 38.000 -0.442 0.000 1.342 168 I HN 0.397 nan 8.210 nan 0.000 0.457 169 V N 5.235 125.051 119.914 -0.162 0.000 2.769 169 V HA 0.553 4.673 4.120 -0.001 0.000 0.312 169 V C -0.182 176.046 176.094 0.224 0.000 1.061 169 V CA -0.881 61.362 62.300 -0.095 0.000 0.931 169 V CB 2.125 33.889 31.823 -0.099 0.000 1.010 169 V HN 0.553 nan 8.190 nan 0.000 0.433 170 E N 1.448 121.703 120.200 0.091 0.000 2.222 170 E HA 0.439 4.789 4.350 -0.001 0.000 0.267 170 E C -0.738 175.547 176.600 -0.525 0.000 0.963 170 E CA -0.883 55.545 56.400 0.047 0.000 0.837 170 E CB 2.129 31.908 29.700 0.132 0.000 1.183 170 E HN 0.480 nan 8.360 nan 0.000 0.403 171 K N 2.309 122.248 120.400 -0.767 0.000 2.436 171 K HA 0.146 4.465 4.320 -0.001 0.000 0.275 171 K C -2.009 174.366 176.600 -0.374 0.000 0.999 171 K CA -1.063 54.650 56.287 -0.958 0.000 0.980 171 K CB 0.156 32.354 32.500 -0.504 0.000 0.919 171 K HN 0.232 nan 8.250 nan 0.000 0.484 172 P HA 0.201 nan 4.420 nan 0.000 0.288 172 P C -1.103 176.094 177.300 -0.171 0.000 1.267 172 P CA -0.392 62.536 63.100 -0.286 0.000 0.815 172 P CB 0.519 32.140 31.700 -0.133 0.000 0.989 173 F N 1.916 122.001 119.950 0.224 0.000 2.318 173 F HA 0.532 5.058 4.527 -0.001 0.000 0.356 173 F C 1.424 177.378 175.800 0.257 0.000 1.109 173 F CA -0.236 57.904 58.000 0.232 0.000 1.234 173 F CB 0.082 39.201 39.000 0.198 0.000 1.545 173 F HN 0.670 nan 8.300 nan 0.000 0.534 174 G N 1.825 110.755 108.800 0.216 0.000 2.829 174 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.628 174 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.628 174 G C 0.385 175.182 174.900 -0.171 0.000 1.412 174 G CA -0.718 44.360 45.100 -0.038 0.000 0.864 174 G HN 0.586 nan 8.290 nan 0.000 0.544 175 R N 0.241 120.478 120.500 -0.437 0.000 2.373 175 R HA 0.274 4.614 4.340 -0.001 0.000 0.221 175 R C -0.040 175.689 176.300 -0.952 0.000 0.893 175 R CA 1.093 56.932 56.100 -0.435 0.000 1.049 175 R CB 0.404 30.595 30.300 -0.182 0.000 1.119 175 R HN 0.814 nan 8.270 nan 0.000 0.535 176 D N -2.280 117.344 120.400 -1.294 0.000 2.713 176 D HA -0.021 4.619 4.640 -0.001 0.000 0.306 176 D C 0.254 175.945 176.300 -1.016 0.000 1.299 176 D CA -0.812 52.516 54.000 -1.119 0.000 0.823 176 D CB 0.105 40.713 40.800 -0.319 0.000 1.353 176 D HN -0.248 nan 8.370 nan 0.000 0.447 177 L N 0.467 121.439 121.223 -0.419 0.000 1.951 177 L HA -0.245 4.094 4.340 -0.001 0.000 0.222 177 L C 2.278 179.047 176.870 -0.168 0.000 1.078 177 L CA 2.253 57.001 54.840 -0.155 0.000 0.778 177 L CB -1.276 40.793 42.059 0.016 0.000 0.893 177 L HN 0.554 nan 8.230 nan 0.000 0.436 178 Q N -0.404 119.332 119.800 -0.107 0.000 2.118 178 Q HA -0.259 4.080 4.340 -0.001 0.000 0.211 178 Q C 2.192 178.134 176.000 -0.097 0.000 0.998 178 Q CA 2.470 58.233 55.803 -0.066 0.000 0.872 178 Q CB -1.475 27.249 28.738 -0.024 0.000 0.925 178 Q HN 0.774 nan 8.270 nan 0.000 0.414 179 S N 0.371 115.972 115.700 -0.165 0.000 2.436 179 S HA -0.052 4.418 4.470 -0.001 0.000 0.228 179 S C 2.106 176.620 174.600 -0.144 0.000 1.014 179 S CA 1.038 59.147 58.200 -0.152 0.000 0.950 179 S CB -0.079 63.016 63.200 -0.175 0.000 0.784 179 S HN 0.459 nan 8.310 nan 0.000 0.504 180 S N 1.001 116.561 115.700 -0.233 0.000 2.461 180 S HA -0.025 4.445 4.470 -0.001 0.000 0.228 180 S C 1.328 175.936 174.600 0.013 0.000 1.005 180 S CA 0.817 58.964 58.200 -0.088 0.000 0.942 180 S CB -0.538 62.577 63.200 -0.142 0.000 0.776 180 S HN 0.465 nan 8.310 nan 0.000 0.514 181 D N 1.776 122.164 120.400 -0.021 0.000 2.123 181 D HA -0.001 4.639 4.640 -0.001 0.000 0.200 181 D C 2.383 178.697 176.300 0.024 0.000 0.976 181 D CA 0.805 54.814 54.000 0.014 0.000 0.831 181 D CB -0.178 40.623 40.800 0.002 0.000 0.974 181 D HN 0.402 nan 8.370 nan 0.000 0.469 182 R N 0.453 120.959 120.500 0.009 0.000 2.103 182 R HA -0.149 4.191 4.340 -0.001 0.000 0.234 182 R C 2.360 178.702 176.300 0.069 0.000 1.132 182 R CA 0.734 56.849 56.100 0.025 0.000 0.925 182 R CB -1.316 28.984 30.300 -0.000 0.000 0.842 182 R HN 0.219 nan 8.270 nan 0.000 0.430 183 L N 1.288 122.554 121.223 0.072 0.000 1.990 183 L HA -0.185 4.154 4.340 -0.001 0.000 0.213 183 L C 2.574 179.532 176.870 0.146 0.000 1.072 183 L CA 2.145 57.060 54.840 0.126 0.000 0.755 183 L CB -0.929 41.220 42.059 0.150 0.000 0.889 183 L HN 0.171 nan 8.230 nan 0.000 0.432 184 S N -0.466 115.295 115.700 0.101 0.000 2.374 184 S HA -0.207 4.263 4.470 -0.001 0.000 0.227 184 S C 1.787 176.417 174.600 0.050 0.000 1.037 184 S CA 1.768 60.006 58.200 0.064 0.000 1.024 184 S CB -0.458 62.773 63.200 0.051 0.000 0.861 184 S HN 0.689 nan 8.310 nan 0.000 0.456 185 N N -0.386 118.347 118.700 0.055 0.000 2.416 185 N HA -0.046 4.694 4.740 -0.001 0.000 0.177 185 N C 1.475 177.004 175.510 0.031 0.000 1.036 185 N CA 0.861 53.929 53.050 0.030 0.000 0.901 185 N CB -0.419 38.082 38.487 0.023 0.000 0.976 185 N HN 0.666 nan 8.380 nan 0.000 0.444 186 H N 2.079 121.149 119.070 0.000 0.000 2.276 186 H HA -0.031 4.524 4.556 -0.001 0.000 0.301 186 H C 2.261 177.591 175.328 0.003 0.000 1.073 186 H CA 1.854 57.900 56.048 -0.004 0.000 1.311 186 H CB -0.341 29.430 29.762 0.015 0.000 1.379 186 H HN 0.182 nan 8.280 nan 0.000 0.494 187 I N -0.693 119.889 120.570 0.020 0.000 2.163 187 I HA -0.212 3.957 4.170 -0.001 0.000 0.243 187 I C 2.164 178.286 176.117 0.009 0.000 1.085 187 I CA 2.026 63.340 61.300 0.023 0.000 1.347 187 I CB -0.696 37.354 38.000 0.082 0.000 1.044 187 I HN 0.177 nan 8.210 nan 0.000 0.408 188 S N 0.473 116.164 115.700 -0.014 0.000 2.465 188 S HA -0.161 4.309 4.470 -0.001 0.000 0.241 188 S C 2.069 176.618 174.600 -0.084 0.000 1.000 188 S CA 1.359 59.543 58.200 -0.026 0.000 0.964 188 S CB -0.678 62.506 63.200 -0.026 0.000 0.763 188 S HN 0.843 nan 8.310 nan 0.000 0.512 189 S N 0.195 115.803 115.700 -0.154 0.000 2.496 189 S HA 0.171 4.640 4.470 -0.001 0.000 0.224 189 S C 1.405 175.796 174.600 -0.348 0.000 0.996 189 S CA 0.306 58.377 58.200 -0.215 0.000 0.927 189 S CB -0.117 62.947 63.200 -0.227 0.000 0.774 189 S HN 0.474 nan 8.310 nan 0.000 0.524 190 L N -1.568 119.391 121.223 -0.439 0.000 2.547 190 L HA 0.540 4.879 4.340 -0.001 0.000 0.218 190 L C -0.328 176.073 176.870 -0.781 0.000 1.048 190 L CA -0.018 54.299 54.840 -0.871 0.000 0.859 190 L CB 0.182 41.621 42.059 -1.034 0.000 1.128 190 L HN 0.172 nan 8.230 nan 0.000 0.483 191 F N -0.086 119.756 119.950 -0.180 0.000 2.546 191 F HA 0.525 5.052 4.527 -0.001 0.000 0.320 191 F C 0.274 176.030 175.800 -0.073 0.000 1.076 191 F CA -1.020 56.931 58.000 -0.081 0.000 0.928 191 F CB 1.205 40.163 39.000 -0.071 0.000 1.189 191 F HN -0.236 nan 8.300 nan 0.000 0.465 192 R N 0.942 121.521 120.500 0.133 0.000 2.528 192 R HA 0.229 4.568 4.340 -0.001 0.000 0.271 192 R C 0.815 177.131 176.300 0.027 0.000 1.056 192 R CA -0.804 55.325 56.100 0.049 0.000 1.117 192 R CB 0.735 31.053 30.300 0.029 0.000 1.085 192 R HN 0.547 nan 8.270 nan 0.000 0.530 193 E N 1.813 121.997 120.200 -0.026 0.000 2.114 193 E HA -0.226 4.124 4.350 -0.001 0.000 0.199 193 E C 1.170 177.697 176.600 -0.121 0.000 1.008 193 E CA 1.940 58.293 56.400 -0.079 0.000 0.810 193 E CB -0.250 29.398 29.700 -0.088 0.000 0.739 193 E HN 0.695 nan 8.360 nan 0.000 0.456 194 D N -0.458 119.891 120.400 -0.084 0.000 2.392 194 D HA -0.146 4.494 4.640 -0.001 0.000 0.228 194 D C 1.092 177.363 176.300 -0.048 0.000 1.003 194 D CA 0.647 54.583 54.000 -0.106 0.000 0.917 194 D CB -0.332 40.427 40.800 -0.068 0.000 0.890 194 D HN 0.236 nan 8.370 nan 0.000 0.532 195 Q N -0.440 119.364 119.800 0.008 0.000 2.217 195 Q HA 0.321 4.660 4.340 -0.001 0.000 0.217 195 Q C 0.077 176.093 176.000 0.026 0.000 0.844 195 Q CA -0.095 55.766 55.803 0.097 0.000 0.957 195 Q CB 1.315 30.192 28.738 0.231 0.000 1.127 195 Q HN 0.349 nan 8.270 nan 0.000 0.503 196 I N 0.846 121.361 120.570 -0.091 0.000 2.362 196 I HA 0.261 4.430 4.170 -0.001 0.000 0.289 196 I C -1.175 174.785 176.117 -0.263 0.000 0.994 196 I CA -0.861 60.346 61.300 -0.154 0.000 1.158 196 I CB 0.804 38.702 38.000 -0.169 0.000 1.315 196 I HN -0.044 nan 8.210 nan 0.000 0.451 197 Y N 5.541 125.675 120.300 -0.277 0.000 2.686 197 Y HA 0.421 4.970 4.550 -0.001 0.000 0.331 197 Y C 0.185 176.066 175.900 -0.032 0.000 0.996 197 Y CA -0.655 57.272 58.100 -0.288 0.000 1.293 197 Y CB 0.866 38.943 38.460 -0.639 0.000 1.092 197 Y HN 0.403 nan 8.280 nan 0.000 0.524 198 R N 3.396 123.950 120.500 0.090 0.000 2.308 198 R HA 0.477 4.816 4.340 -0.001 0.000 0.305 198 R C -0.597 175.883 176.300 0.299 0.000 1.053 198 R CA -0.375 55.707 56.100 -0.030 0.000 0.957 198 R CB 1.040 31.026 30.300 -0.523 0.000 1.022 198 R HN 0.549 nan 8.270 nan 0.000 0.461 199 I N 2.502 123.336 120.570 0.440 0.000 2.336 199 I HA 0.126 4.295 4.170 -0.001 0.000 0.292 199 I C -0.157 176.171 176.117 0.352 0.000 0.991 199 I CA -0.209 61.322 61.300 0.384 0.000 1.227 199 I CB 1.491 39.748 38.000 0.429 0.000 1.366 199 I HN 0.520 nan 8.210 nan 0.000 0.466 200 D N 6.588 127.103 120.400 0.191 0.000 2.440 200 D HA 0.086 4.726 4.640 -0.001 0.000 0.252 200 D C 1.208 177.596 176.300 0.148 0.000 1.180 200 D CA -0.325 53.810 54.000 0.224 0.000 0.894 200 D CB 0.879 41.747 40.800 0.114 0.000 1.111 200 D HN 0.609 nan 8.370 nan 0.000 0.544 201 H N 2.975 122.121 119.070 0.127 0.000 2.518 201 H HA -0.164 4.392 4.556 -0.001 0.000 0.289 201 H C 0.521 175.783 175.328 -0.111 0.000 1.051 201 H CA 0.752 56.730 56.048 -0.117 0.000 1.280 201 H CB -0.217 29.366 29.762 -0.298 0.000 1.380 201 H HN 0.441 nan 8.280 nan 0.000 0.566 202 Y N 0.978 120.901 120.300 -0.630 0.000 2.256 202 Y HA -0.113 4.436 4.550 -0.001 0.000 0.288 202 Y C 2.290 178.030 175.900 -0.267 0.000 1.155 202 Y CA 0.746 58.568 58.100 -0.463 0.000 1.203 202 Y CB -0.184 38.065 38.460 -0.351 0.000 0.980 202 Y HN 0.165 nan 8.280 nan 0.000 0.530 203 L N -1.231 119.932 121.223 -0.100 0.000 2.362 203 L HA -0.050 4.290 4.340 -0.001 0.000 0.219 203 L C 2.369 179.046 176.870 -0.321 0.000 1.134 203 L CA 1.619 56.362 54.840 -0.162 0.000 0.807 203 L CB -1.219 40.769 42.059 -0.118 0.000 0.927 203 L HN 0.186 nan 8.230 nan 0.000 0.447 204 G N -1.597 107.031 108.800 -0.286 0.000 3.042 204 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.212 204 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.212 204 G C 0.750 175.496 174.900 -0.256 0.000 1.166 204 G CA -0.285 44.651 45.100 -0.274 0.000 0.767 204 G HN 0.194 nan 8.290 nan 0.000 0.546 205 K N 0.588 120.811 120.400 -0.295 0.000 2.276 205 K HA 0.204 4.524 4.320 -0.001 0.000 0.283 205 K C 1.208 177.662 176.600 -0.244 0.000 1.044 205 K CA -0.219 55.891 56.287 -0.294 0.000 0.944 205 K CB 1.544 33.789 32.500 -0.425 0.000 1.012 205 K HN 0.078 nan 8.250 nan 0.000 0.472 206 E N 3.404 123.475 120.200 -0.214 0.000 2.065 206 E HA -0.262 4.088 4.350 -0.001 0.000 0.201 206 E C 1.262 177.748 176.600 -0.191 0.000 1.016 206 E CA 2.101 58.388 56.400 -0.189 0.000 0.818 206 E CB 0.110 29.695 29.700 -0.193 0.000 0.749 206 E HN 0.562 nan 8.360 nan 0.000 0.453 207 M N -0.286 119.178 119.600 -0.227 0.000 2.254 207 M HA -0.043 4.437 4.480 -0.001 0.000 0.265 207 M C 2.290 178.506 176.300 -0.139 0.000 1.066 207 M CA 0.742 55.921 55.300 -0.201 0.000 1.123 207 M CB -0.507 31.954 32.600 -0.232 0.000 1.388 207 M HN 0.105 nan 8.290 nan 0.000 0.425 208 V N 0.387 120.215 119.914 -0.143 0.000 2.490 208 V HA -0.238 3.881 4.120 -0.001 0.000 0.250 208 V C 2.258 178.299 176.094 -0.088 0.000 1.061 208 V CA 1.459 63.701 62.300 -0.096 0.000 1.064 208 V CB -0.874 30.895 31.823 -0.091 0.000 0.670 208 V HN 0.536 nan 8.190 nan 0.000 0.461 209 Q N -0.437 119.288 119.800 -0.125 0.000 2.331 209 Q HA -0.065 4.274 4.340 -0.001 0.000 0.203 209 Q C 1.959 177.934 176.000 -0.043 0.000 0.944 209 Q CA 0.703 56.447 55.803 -0.099 0.000 0.892 209 Q CB -0.150 28.482 28.738 -0.177 0.000 0.983 209 Q HN 0.566 nan 8.270 nan 0.000 0.482 210 N N 0.834 119.497 118.700 -0.061 0.000 2.457 210 N HA -0.027 4.713 4.740 -0.001 0.000 0.180 210 N C 1.516 176.990 175.510 -0.059 0.000 1.050 210 N CA 0.375 53.404 53.050 -0.037 0.000 0.906 210 N CB 0.053 38.525 38.487 -0.026 0.000 0.968 210 N HN 0.195 nan 8.380 nan 0.000 0.445 211 L N -0.073 121.104 121.223 -0.077 0.000 2.013 211 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 211 L C 2.295 179.050 176.870 -0.191 0.000 1.073 211 L CA 1.215 55.981 54.840 -0.124 0.000 0.753 211 L CB -0.371 41.639 42.059 -0.081 0.000 0.890 211 L HN 0.262 nan 8.230 nan 0.000 0.432 212 M N -1.216 118.339 119.600 -0.075 0.000 2.374 212 M HA -0.124 4.355 4.480 -0.001 0.000 0.264 212 M C 2.075 178.389 176.300 0.023 0.000 1.067 212 M CA 1.027 56.332 55.300 0.008 0.000 1.103 212 M CB -0.103 32.618 32.600 0.201 0.000 1.402 212 M HN 0.170 nan 8.290 nan 0.000 0.444 213 V N -0.323 119.587 119.914 -0.007 0.000 2.599 213 V HA -0.168 3.951 4.120 -0.001 0.000 0.245 213 V C 2.207 178.292 176.094 -0.014 0.000 1.046 213 V CA 0.782 63.097 62.300 0.026 0.000 1.065 213 V CB -0.374 31.474 31.823 0.042 0.000 0.703 213 V HN 0.278 nan 8.190 nan 0.000 0.464 214 L N 0.089 121.262 121.223 -0.084 0.000 2.042 214 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 214 L C 2.526 179.283 176.870 -0.189 0.000 1.076 214 L CA 1.904 56.680 54.840 -0.107 0.000 0.749 214 L CB -1.112 40.785 42.059 -0.270 0.000 0.893 214 L HN 0.260 nan 8.230 nan 0.000 0.432 215 R N -2.020 118.175 120.500 -0.509 0.000 2.075 215 R HA -0.030 4.310 4.340 -0.001 0.000 0.226 215 R C 1.427 177.295 176.300 -0.720 0.000 1.114 215 R CA 0.969 56.509 56.100 -0.934 0.000 0.972 215 R CB -0.050 29.256 30.300 -1.657 0.000 0.869 215 R HN 0.233 nan 8.270 nan 0.000 0.437 216 F N -1.406 118.486 119.950 -0.097 0.000 2.661 216 F HA 0.372 4.899 4.527 -0.001 0.000 0.306 216 F C 1.259 177.057 175.800 -0.004 0.000 1.094 216 F CA -0.409 57.562 58.000 -0.048 0.000 1.254 216 F CB 0.629 39.598 39.000 -0.052 0.000 1.040 216 F HN -0.049 nan 8.300 nan 0.000 0.562 217 A N -0.885 122.011 122.820 0.127 0.000 2.324 217 A HA 0.282 4.602 4.320 -0.001 0.000 0.220 217 A C 0.413 178.056 177.584 0.099 0.000 1.209 217 A CA -0.022 52.081 52.037 0.109 0.000 0.918 217 A CB 0.049 19.105 19.000 0.095 0.000 0.959 217 A HN 0.074 nan 8.150 nan 0.000 0.507 218 N N 0.093 118.860 118.700 0.112 0.000 2.443 218 N HA 0.305 5.045 4.740 -0.001 0.000 0.269 218 N C 0.301 175.857 175.510 0.076 0.000 0.985 218 N CA -0.389 52.725 53.050 0.108 0.000 0.921 218 N CB 1.677 40.295 38.487 0.218 0.000 1.195 218 N HN 0.245 nan 8.380 nan 0.000 0.492 219 R N 1.976 122.496 120.500 0.034 0.000 2.127 219 R HA -0.048 4.291 4.340 -0.001 0.000 0.238 219 R C 1.899 178.191 176.300 -0.014 0.000 1.134 219 R CA 1.243 57.357 56.100 0.023 0.000 0.975 219 R CB -0.266 30.038 30.300 0.007 0.000 0.865 219 R HN 0.782 nan 8.270 nan 0.000 0.447 220 I N -2.932 117.572 120.570 -0.110 0.000 2.614 220 I HA -0.038 4.131 4.170 -0.001 0.000 0.258 220 I C 0.347 176.299 176.117 -0.275 0.000 1.189 220 I CA 1.276 62.416 61.300 -0.267 0.000 1.462 220 I CB -0.037 37.682 38.000 -0.468 0.000 1.092 220 I HN -0.058 nan 8.210 nan 0.000 0.442 221 F N 1.310 121.327 119.950 0.111 0.000 2.708 221 F HA 0.506 5.032 4.527 -0.001 0.000 0.300 221 F C 1.681 177.636 175.800 0.258 0.000 1.118 221 F CA -0.201 57.946 58.000 0.245 0.000 1.307 221 F CB 0.654 39.775 39.000 0.203 0.000 0.986 221 F HN 0.062 nan 8.300 nan 0.000 0.522 222 G N 0.237 109.211 108.800 0.291 0.000 2.894 222 G HA2 0.079 4.039 3.960 -0.001 0.000 0.202 222 G HA3 0.079 4.039 3.960 -0.001 0.000 0.202 222 G C -0.977 174.056 174.900 0.221 0.000 1.130 222 G CA 0.219 45.448 45.100 0.215 0.000 0.820 222 G HN 0.019 nan 8.290 nan 0.000 0.647 223 P HA 0.148 nan 4.420 nan 0.000 0.242 223 P C 1.047 178.426 177.300 0.130 0.000 1.197 223 P CA 0.353 63.521 63.100 0.115 0.000 0.765 223 P CB 0.280 32.020 31.700 0.067 0.000 0.936 224 I N -2.959 117.732 120.570 0.201 0.000 3.968 224 I HA 0.152 4.322 4.170 -0.001 0.000 0.328 224 I C 0.283 176.568 176.117 0.280 0.000 1.290 224 I CA -0.036 61.385 61.300 0.202 0.000 1.163 224 I CB 0.013 38.100 38.000 0.144 0.000 1.024 224 I HN -0.049 nan 8.210 nan 0.000 0.413 225 W N 4.998 126.357 121.300 0.099 0.000 1.518 225 W HA 0.259 4.919 4.660 -0.001 0.000 0.426 225 W C -0.531 175.842 176.519 -0.243 0.000 0.675 225 W CA -0.043 57.324 57.345 0.036 0.000 1.936 225 W CB -0.291 29.224 29.460 0.092 0.000 1.749 225 W HN 0.254 nan 8.180 nan 0.000 0.247 226 N N 0.696 119.290 118.700 -0.177 0.000 3.157 226 N HA 0.278 5.018 4.740 -0.001 0.000 0.291 226 N C 0.912 176.253 175.510 -0.281 0.000 1.515 226 N CA -0.712 52.145 53.050 -0.323 0.000 0.807 226 N CB 0.764 39.183 38.487 -0.114 0.000 1.672 226 N HN 0.149 nan 8.380 nan 0.000 0.592 227 R N -0.536 119.855 120.500 -0.181 0.000 2.297 227 R HA 0.166 4.506 4.340 -0.001 0.000 0.197 227 R C -0.533 175.830 176.300 0.106 0.000 0.943 227 R CA 0.714 56.812 56.100 -0.002 0.000 1.038 227 R CB -0.072 30.255 30.300 0.046 0.000 0.957 227 R HN 0.339 nan 8.270 nan 0.000 0.484 228 D N 0.637 121.078 120.400 0.069 0.000 2.333 228 D HA 0.021 4.661 4.640 -0.001 0.000 0.208 228 D C 0.741 177.154 176.300 0.189 0.000 0.984 228 D CA 0.505 54.564 54.000 0.098 0.000 0.873 228 D CB 0.206 41.031 40.800 0.042 0.000 0.935 228 D HN 0.309 nan 8.370 nan 0.000 0.521 229 N N -0.314 118.501 118.700 0.193 0.000 2.257 229 N HA 0.147 4.886 4.740 -0.001 0.000 0.200 229 N C 0.045 175.696 175.510 0.235 0.000 1.163 229 N CA 0.008 53.207 53.050 0.250 0.000 0.891 229 N CB 1.962 40.573 38.487 0.208 0.000 1.067 229 N HN 0.120 nan 8.380 nan 0.000 0.497 230 I N 0.739 121.311 120.570 0.004 0.000 2.378 230 I HA 0.279 4.449 4.170 -0.001 0.000 0.291 230 I C 1.058 176.838 176.117 -0.561 0.000 0.992 230 I CA -0.411 60.698 61.300 -0.319 0.000 1.154 230 I CB 2.119 39.912 38.000 -0.346 0.000 1.315 230 I HN -0.103 nan 8.210 nan 0.000 0.448 231 A N 5.211 127.598 122.820 -0.721 0.000 1.843 231 A HA 0.065 4.385 4.320 -0.001 0.000 0.213 231 A C 0.832 178.217 177.584 -0.332 0.000 1.202 231 A CA 1.174 52.782 52.037 -0.716 0.000 0.607 231 A CB -0.209 18.522 19.000 -0.447 0.000 0.847 231 A HN 0.844 nan 8.150 nan 0.000 0.445 232 C N -3.981 115.132 119.300 -0.312 0.000 3.318 232 C HA 0.773 5.232 4.460 -0.001 0.000 0.322 232 C C -0.896 173.832 174.990 -0.437 0.000 1.398 232 C CA -1.016 57.829 59.018 -0.289 0.000 1.339 232 C CB 1.073 28.734 27.740 -0.131 0.000 1.668 232 C HN 0.312 nan 8.230 nan 0.000 0.462 233 V N 1.536 121.094 119.914 -0.593 0.000 2.540 233 V HA 0.628 4.747 4.120 -0.001 0.000 0.302 233 V C -0.604 175.213 176.094 -0.462 0.000 1.035 233 V CA -0.181 61.727 62.300 -0.653 0.000 0.873 233 V CB 1.579 32.742 31.823 -1.100 0.000 0.992 233 V HN 0.776 nan 8.190 nan 0.000 0.428 234 I N 5.408 125.763 120.570 -0.358 0.000 2.433 234 I HA 0.501 4.671 4.170 -0.001 0.000 0.292 234 I C -0.568 175.415 176.117 -0.223 0.000 1.001 234 I CA -0.205 60.915 61.300 -0.299 0.000 1.119 234 I CB 1.740 39.520 38.000 -0.366 0.000 1.289 234 I HN 0.340 nan 8.210 nan 0.000 0.438 235 L N 6.093 127.213 121.223 -0.171 0.000 2.401 235 L HA 0.481 4.821 4.340 -0.001 0.000 0.263 235 L C -0.567 176.242 176.870 -0.102 0.000 1.004 235 L CA -0.314 54.456 54.840 -0.116 0.000 0.881 235 L CB 1.260 43.269 42.059 -0.084 0.000 1.219 235 L HN 0.590 nan 8.230 nan 0.000 0.441 236 T N 1.811 116.316 114.554 -0.082 0.000 2.929 236 T HA 0.589 4.939 4.350 -0.001 0.000 0.284 236 T C -0.941 173.794 174.700 0.059 0.000 1.014 236 T CA -0.321 61.749 62.100 -0.050 0.000 1.051 236 T CB 1.937 70.755 68.868 -0.084 0.000 1.028 236 T HN 0.274 nan 8.240 nan 0.000 0.485 237 F N 2.297 122.176 119.950 -0.117 0.000 2.689 237 F HA 0.537 5.064 4.527 -0.000 0.000 0.332 237 F C -1.251 174.499 175.800 -0.083 0.000 1.209 237 F CA -0.852 57.098 58.000 -0.084 0.000 1.028 237 F CB 1.058 39.991 39.000 -0.113 0.000 1.291 237 F HN 0.410 nan 8.300 nan 0.000 0.500 238 K N 4.511 124.693 120.400 -0.363 0.000 2.385 238 K HA 0.639 4.959 4.320 -0.001 0.000 0.248 238 K C -1.218 175.122 176.600 -0.435 0.000 0.955 238 K CA -1.117 55.022 56.287 -0.247 0.000 0.816 238 K CB 2.526 34.947 32.500 -0.132 0.000 1.250 238 K HN 0.383 nan 8.250 nan 0.000 0.434 239 E N 1.657 121.683 120.200 -0.291 0.000 2.272 239 E HA 0.210 4.560 4.350 -0.001 0.000 0.269 239 E C -2.261 174.200 176.600 -0.231 0.000 0.877 239 E CA -2.028 54.172 56.400 -0.334 0.000 0.755 239 E CB 2.049 31.291 29.700 -0.763 0.000 1.192 239 E HN 0.283 nan 8.360 nan 0.000 0.422 240 P HA 0.098 nan 4.420 nan 0.000 0.255 240 P C -0.156 177.199 177.300 0.091 0.000 1.248 240 P CA 0.185 63.311 63.100 0.042 0.000 0.807 240 P CB -0.150 31.629 31.700 0.131 0.000 1.150 241 F N -1.219 118.647 119.950 -0.140 0.000 2.507 241 F HA 0.830 5.357 4.527 -0.001 0.000 0.327 241 F C 0.746 176.372 175.800 -0.291 0.000 1.068 241 F CA -2.153 55.780 58.000 -0.112 0.000 0.965 241 F CB -0.055 38.952 39.000 0.011 0.000 1.192 241 F HN -0.202 nan 8.300 nan 0.000 0.476 242 G N -0.181 108.556 108.800 -0.105 0.000 2.510 242 G HA2 0.370 4.330 3.960 -0.001 0.000 0.280 242 G HA3 0.370 4.330 3.960 -0.001 0.000 0.280 242 G C 0.740 175.698 174.900 0.097 0.000 1.386 242 G CA -0.128 44.812 45.100 -0.268 0.000 1.047 242 G HN 1.008 nan 8.290 nan 0.000 0.527 243 T N -1.444 113.277 114.554 0.279 0.000 2.721 243 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 243 T C 1.110 175.936 174.700 0.209 0.000 1.038 243 T CA 1.994 64.229 62.100 0.226 0.000 1.145 243 T CB -0.765 68.285 68.868 0.303 0.000 0.858 243 T HN 1.395 nan 8.240 nan 0.000 0.459 244 E N 1.426 121.767 120.200 0.236 0.000 2.222 244 E HA -0.181 4.168 4.350 -0.001 0.000 0.189 244 E C 0.918 177.591 176.600 0.122 0.000 1.415 244 E CA 0.316 56.829 56.400 0.188 0.000 0.689 244 E CB -2.119 27.706 29.700 0.208 0.000 1.107 244 E HN 1.166 nan 8.360 nan 0.000 0.350 245 G N 2.600 111.459 108.800 0.100 0.000 3.586 245 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.212 245 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.212 245 G C 0.435 175.363 174.900 0.047 0.000 1.411 245 G CA 0.124 45.258 45.100 0.058 0.000 0.898 245 G HN 0.609 nan 8.290 nan 0.000 0.575 246 R N 1.901 122.425 120.500 0.039 0.000 4.231 246 R HA 0.568 4.908 4.340 -0.001 0.000 0.250 246 R C 1.508 177.894 176.300 0.143 0.000 1.600 246 R CA 0.427 56.535 56.100 0.013 0.000 1.523 246 R CB 0.363 30.537 30.300 -0.210 0.000 1.422 246 R HN 0.484 nan 8.270 nan 0.000 0.759 247 G N 0.136 109.024 108.800 0.146 0.000 2.813 247 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.209 247 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.209 247 G C 1.135 176.162 174.900 0.212 0.000 1.150 247 G CA 0.188 45.404 45.100 0.194 0.000 0.785 247 G HN 0.548 nan 8.290 nan 0.000 0.535 248 G N -0.071 108.868 108.800 0.231 0.000 2.484 248 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.218 248 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.218 248 G C 1.393 176.436 174.900 0.238 0.000 1.130 248 G CA 0.425 45.648 45.100 0.204 0.000 0.784 248 G HN 0.372 nan 8.290 nan 0.000 0.543 249 Y N -0.574 119.788 120.300 0.104 0.000 2.243 249 Y HA 0.170 4.720 4.550 -0.000 0.000 0.293 249 Y C 2.264 178.111 175.900 -0.089 0.000 1.124 249 Y CA -0.251 57.940 58.100 0.153 0.000 1.159 249 Y CB -0.881 37.746 38.460 0.279 0.000 1.008 249 Y HN 0.214 nan 8.280 nan 0.000 0.527 250 F N 1.275 121.138 119.950 -0.144 0.000 2.134 250 F HA -0.194 4.332 4.527 -0.000 0.000 0.299 250 F C 2.059 177.507 175.800 -0.588 0.000 1.097 250 F CA 1.787 59.364 58.000 -0.705 0.000 1.264 250 F CB -0.540 38.384 39.000 -0.126 0.000 1.001 250 F HN 0.024 nan 8.300 nan 0.000 0.479 251 D N 0.247 120.590 120.400 -0.094 0.000 2.220 251 D HA -0.245 4.395 4.640 -0.001 0.000 0.198 251 D C 1.946 178.100 176.300 -0.244 0.000 1.001 251 D CA 1.901 55.853 54.000 -0.080 0.000 0.875 251 D CB -0.143 40.695 40.800 0.063 0.000 0.921 251 D HN 0.596 nan 8.370 nan 0.000 0.454 252 E N -1.496 118.539 120.200 -0.275 0.000 2.216 252 E HA -0.074 4.275 4.350 -0.001 0.000 0.192 252 E C 1.659 178.213 176.600 -0.078 0.000 0.988 252 E CA 0.745 57.067 56.400 -0.131 0.000 0.834 252 E CB -0.129 29.565 29.700 -0.010 0.000 0.772 252 E HN 0.584 nan 8.360 nan 0.000 0.479 253 F N -0.639 119.215 119.950 -0.161 0.000 2.592 253 F HA 0.517 5.043 4.527 -0.001 0.000 0.280 253 F C 1.151 176.785 175.800 -0.275 0.000 1.083 253 F CA 0.046 57.951 58.000 -0.158 0.000 1.365 253 F CB 0.010 38.965 39.000 -0.076 0.000 1.100 253 F HN -0.006 nan 8.300 nan 0.000 0.633 254 G N 1.664 110.009 108.800 -0.758 0.000 2.728 254 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.294 254 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.294 254 G C -0.059 174.582 174.900 -0.431 0.000 1.342 254 G CA -0.126 44.509 45.100 -0.775 0.000 0.866 254 G HN 0.478 nan 8.290 nan 0.000 0.534 255 I N 0.090 120.585 120.570 -0.126 0.000 2.585 255 I HA 0.202 4.372 4.170 -0.001 0.000 0.254 255 I C 2.555 178.632 176.117 -0.066 0.000 1.129 255 I CA 0.942 62.307 61.300 0.107 0.000 1.455 255 I CB -0.210 37.889 38.000 0.165 0.000 1.111 255 I HN 0.562 nan 8.210 nan 0.000 0.433 256 I N 0.411 120.913 120.570 -0.114 0.000 2.113 256 I HA -0.306 3.864 4.170 -0.001 0.000 0.238 256 I C 2.544 178.477 176.117 -0.305 0.000 1.070 256 I CA 1.538 62.699 61.300 -0.231 0.000 1.332 256 I CB -0.424 37.483 38.000 -0.155 0.000 1.044 256 I HN 0.078 nan 8.210 nan 0.000 0.402 257 R N 0.086 120.507 120.500 -0.132 0.000 2.120 257 R HA -0.190 4.150 4.340 -0.001 0.000 0.234 257 R C 1.904 178.127 176.300 -0.128 0.000 1.123 257 R CA 1.585 57.640 56.100 -0.075 0.000 0.975 257 R CB -0.354 30.052 30.300 0.175 0.000 0.866 257 R HN 0.366 nan 8.270 nan 0.000 0.446 258 D N -0.428 119.959 120.400 -0.022 0.000 2.085 258 D HA -0.087 4.553 4.640 -0.001 0.000 0.199 258 D C 1.551 177.740 176.300 -0.184 0.000 0.981 258 D CA 1.204 55.216 54.000 0.019 0.000 0.834 258 D CB 0.298 41.296 40.800 0.330 0.000 0.992 258 D HN -0.049 nan 8.370 nan 0.000 0.457 259 V N -0.215 119.533 119.914 -0.277 0.000 3.359 259 V HA 0.151 4.271 4.120 -0.001 0.000 0.245 259 V C 2.027 177.814 176.094 -0.512 0.000 1.247 259 V CA 0.497 62.521 62.300 -0.460 0.000 1.145 259 V CB 0.291 31.683 31.823 -0.720 0.000 0.906 259 V HN 0.154 nan 8.190 nan 0.000 0.464 260 M N -0.141 119.169 119.600 -0.483 0.000 2.160 260 M HA -0.064 4.416 4.480 -0.001 0.000 0.264 260 M C 2.129 178.003 176.300 -0.711 0.000 1.073 260 M CA 1.545 56.531 55.300 -0.523 0.000 1.142 260 M CB -0.150 32.159 32.600 -0.485 0.000 1.358 260 M HN 0.242 nan 8.290 nan 0.000 0.422 261 Q N 0.914 120.160 119.800 -0.924 0.000 2.500 261 Q HA -0.148 4.191 4.340 -0.001 0.000 0.213 261 Q C 0.242 175.833 176.000 -0.683 0.000 0.974 261 Q CA 1.827 57.006 55.803 -1.040 0.000 0.918 261 Q CB -0.115 27.959 28.738 -1.107 0.000 0.980 261 Q HN 0.898 nan 8.270 nan 0.000 0.505 262 N N -2.600 115.735 118.700 -0.608 0.000 3.411 262 N HA -0.010 4.729 4.740 -0.001 0.000 0.236 262 N C 1.600 176.840 175.510 -0.450 0.000 1.053 262 N CA -0.174 52.556 53.050 -0.533 0.000 1.133 262 N CB -0.441 37.678 38.487 -0.614 0.000 1.460 262 N HN -0.036 nan 8.380 nan 0.000 0.724 263 H N 1.122 119.941 119.070 -0.418 0.000 2.290 263 H HA 0.056 4.612 4.556 -0.001 0.000 0.298 263 H C 2.127 177.187 175.328 -0.446 0.000 1.087 263 H CA 1.286 56.997 56.048 -0.561 0.000 1.291 263 H CB -0.398 28.747 29.762 -1.027 0.000 1.369 263 H HN 0.177 nan 8.280 nan 0.000 0.492 264 L N -0.166 120.879 121.223 -0.297 0.000 2.027 264 L HA -0.158 4.181 4.340 -0.001 0.000 0.206 264 L C 2.607 179.386 176.870 -0.152 0.000 1.074 264 L CA 0.624 55.339 54.840 -0.207 0.000 0.745 264 L CB -0.447 41.486 42.059 -0.210 0.000 0.898 264 L HN 0.156 nan 8.230 nan 0.000 0.433 265 L N -0.298 120.819 121.223 -0.178 0.000 2.083 265 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 265 L C 2.622 179.419 176.870 -0.121 0.000 1.083 265 L CA 1.663 56.428 54.840 -0.126 0.000 0.752 265 L CB -0.780 41.208 42.059 -0.118 0.000 0.899 265 L HN 0.228 nan 8.230 nan 0.000 0.433 266 Q N -0.986 118.737 119.800 -0.129 0.000 2.084 266 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 266 Q C 2.212 178.183 176.000 -0.048 0.000 0.978 266 Q CA 1.834 57.589 55.803 -0.081 0.000 0.844 266 Q CB -0.249 28.454 28.738 -0.058 0.000 0.898 266 Q HN 0.534 nan 8.270 nan 0.000 0.426 267 M N -0.269 119.302 119.600 -0.048 0.000 2.229 267 M HA -0.148 4.332 4.480 -0.001 0.000 0.264 267 M C 2.241 178.530 176.300 -0.019 0.000 1.063 267 M CA 0.849 56.138 55.300 -0.019 0.000 1.114 267 M CB -0.349 32.240 32.600 -0.019 0.000 1.387 267 M HN 0.185 nan 8.290 nan 0.000 0.420 268 L N 0.145 121.340 121.223 -0.047 0.000 1.994 268 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 268 L C 2.496 179.316 176.870 -0.084 0.000 1.071 268 L CA 1.708 56.514 54.840 -0.057 0.000 0.745 268 L CB -0.362 41.609 42.059 -0.146 0.000 0.892 268 L HN 0.316 nan 8.230 nan 0.000 0.431 269 C N -0.078 119.169 119.300 -0.089 0.000 2.401 269 C HA -0.203 4.256 4.460 -0.001 0.000 0.276 269 C C 2.682 177.680 174.990 0.012 0.000 1.233 269 C CA 1.005 59.988 59.018 -0.058 0.000 1.753 269 C CB -1.150 26.558 27.740 -0.052 0.000 2.029 269 C HN 0.572 nan 8.230 nan 0.000 0.478 270 L N -0.114 121.124 121.223 0.024 0.000 2.156 270 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 270 L C 2.505 179.421 176.870 0.077 0.000 1.095 270 L CA 0.950 55.823 54.840 0.055 0.000 0.770 270 L CB -0.493 41.586 42.059 0.034 0.000 0.914 270 L HN 0.224 nan 8.230 nan 0.000 0.439 271 V N -0.201 119.775 119.914 0.103 0.000 2.346 271 V HA -0.131 3.988 4.120 -0.001 0.000 0.244 271 V C 2.448 178.782 176.094 0.400 0.000 1.037 271 V CA 1.727 64.176 62.300 0.249 0.000 1.029 271 V CB -0.441 31.486 31.823 0.173 0.000 0.663 271 V HN 0.438 nan 8.190 nan 0.000 0.454 272 A N 0.353 123.255 122.820 0.138 0.000 2.178 272 A HA 0.234 4.553 4.320 -0.001 0.000 0.211 272 A C 1.321 179.188 177.584 0.472 0.000 1.157 272 A CA 0.093 52.184 52.037 0.089 0.000 0.780 272 A CB -0.433 18.198 19.000 -0.615 0.000 0.828 272 A HN 0.636 nan 8.150 nan 0.000 0.476 273 M N -0.021 119.760 119.600 0.302 0.000 2.239 273 M HA 0.281 4.760 4.480 -0.001 0.000 0.348 273 M C -0.483 176.030 176.300 0.354 0.000 1.239 273 M CA 0.033 55.497 55.300 0.272 0.000 1.114 273 M CB 0.344 33.055 32.600 0.184 0.000 1.641 273 M HN -0.011 nan 8.290 nan 0.000 0.453 274 E N 2.744 123.095 120.200 0.250 0.000 2.408 274 E HA 0.120 4.469 4.350 -0.001 0.000 0.259 274 E C -0.751 175.883 176.600 0.057 0.000 1.110 274 E CA -0.115 56.397 56.400 0.187 0.000 0.929 274 E CB 0.618 30.380 29.700 0.104 0.000 0.971 274 E HN 0.608 nan 8.360 nan 0.000 0.438 275 K N 2.574 122.922 120.400 -0.087 0.000 2.447 275 K HA 0.092 4.411 4.320 -0.001 0.000 0.281 275 K C -2.197 174.168 176.600 -0.393 0.000 1.031 275 K CA -1.240 54.683 56.287 -0.606 0.000 1.019 275 K CB 0.153 32.372 32.500 -0.468 0.000 0.918 275 K HN 0.128 nan 8.250 nan 0.000 0.476 276 P HA 0.095 nan 4.420 nan 0.000 0.278 276 P C -0.250 176.931 177.300 -0.198 0.000 1.238 276 P CA -0.267 62.689 63.100 -0.240 0.000 0.794 276 P CB 1.250 32.829 31.700 -0.200 0.000 0.955 277 A N 1.757 124.503 122.820 -0.123 0.000 2.032 277 A HA -0.009 4.311 4.320 -0.001 0.000 0.221 277 A C 1.000 178.530 177.584 -0.089 0.000 1.165 277 A CA 2.080 54.062 52.037 -0.092 0.000 0.645 277 A CB -0.825 18.137 19.000 -0.064 0.000 0.807 277 A HN 0.738 nan 8.150 nan 0.000 0.453 278 S N -4.102 111.540 115.700 -0.097 0.000 2.661 278 S HA 0.351 4.821 4.470 -0.001 0.000 0.268 278 S C 0.370 174.920 174.600 -0.083 0.000 1.162 278 S CA 0.413 58.565 58.200 -0.080 0.000 0.817 278 S CB 0.462 63.630 63.200 -0.054 0.000 1.141 278 S HN 0.663 nan 8.310 nan 0.000 0.477 279 T N -0.407 114.112 114.554 -0.058 0.000 3.129 279 T HA 0.244 4.594 4.350 -0.001 0.000 0.251 279 T C 0.335 175.006 174.700 -0.048 0.000 1.117 279 T CA -0.077 61.997 62.100 -0.043 0.000 1.034 279 T CB -0.938 67.922 68.868 -0.013 0.000 0.968 279 T HN 0.518 nan 8.240 nan 0.000 0.526 280 N N 1.934 120.603 118.700 -0.052 0.000 2.399 280 N HA 0.278 5.017 4.740 -0.001 0.000 0.250 280 N C 1.234 176.702 175.510 -0.070 0.000 1.272 280 N CA -0.278 52.739 53.050 -0.056 0.000 0.928 280 N CB 0.749 39.209 38.487 -0.046 0.000 1.158 280 N HN 0.047 nan 8.380 nan 0.000 0.463 281 S N 0.106 115.759 115.700 -0.078 0.000 2.365 281 S HA -0.215 4.255 4.470 -0.001 0.000 0.225 281 S C 1.318 175.873 174.600 -0.076 0.000 1.039 281 S CA 1.271 59.418 58.200 -0.088 0.000 1.033 281 S CB -0.282 62.859 63.200 -0.098 0.000 0.887 281 S HN 0.665 nan 8.310 nan 0.000 0.447 282 D N 1.149 121.508 120.400 -0.068 0.000 2.108 282 D HA -0.176 4.464 4.640 -0.001 0.000 0.190 282 D C 1.275 177.542 176.300 -0.055 0.000 0.995 282 D CA 1.609 55.573 54.000 -0.060 0.000 0.834 282 D CB -0.193 40.576 40.800 -0.052 0.000 0.967 282 D HN 0.269 nan 8.370 nan 0.000 0.446 283 D N 0.088 120.455 120.400 -0.056 0.000 2.123 283 D HA -0.094 4.546 4.640 -0.001 0.000 0.200 283 D C 2.346 178.611 176.300 -0.058 0.000 0.976 283 D CA 0.322 54.288 54.000 -0.057 0.000 0.831 283 D CB -0.438 40.324 40.800 -0.064 0.000 0.974 283 D HN 0.162 nan 8.370 nan 0.000 0.469 284 V N 1.533 121.411 119.914 -0.060 0.000 2.233 284 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 284 V C 2.409 178.483 176.094 -0.033 0.000 1.050 284 V CA 1.710 63.983 62.300 -0.046 0.000 1.010 284 V CB -0.408 31.389 31.823 -0.045 0.000 0.637 284 V HN 0.164 nan 8.190 nan 0.000 0.444 285 R N -0.313 120.161 120.500 -0.044 0.000 2.235 285 R HA -0.117 4.223 4.340 -0.001 0.000 0.213 285 R C 1.836 178.114 176.300 -0.037 0.000 1.059 285 R CA 1.271 57.346 56.100 -0.041 0.000 0.997 285 R CB -0.368 29.900 30.300 -0.054 0.000 0.884 285 R HN 0.520 nan 8.270 nan 0.000 0.462 286 D N 0.655 121.032 120.400 -0.037 0.000 2.149 286 D HA -0.096 4.544 4.640 -0.001 0.000 0.201 286 D C 1.726 178.014 176.300 -0.020 0.000 0.972 286 D CA 0.885 54.867 54.000 -0.031 0.000 0.835 286 D CB 0.145 40.925 40.800 -0.034 0.000 0.966 286 D HN 0.034 nan 8.370 nan 0.000 0.476 287 E N 0.394 120.584 120.200 -0.017 0.000 2.204 287 E HA -0.099 4.251 4.350 -0.001 0.000 0.194 287 E C 1.836 178.445 176.600 0.014 0.000 0.989 287 E CA 0.674 57.076 56.400 0.002 0.000 0.824 287 E CB 0.041 29.741 29.700 0.000 0.000 0.756 287 E HN 0.331 nan 8.360 nan 0.000 0.477 288 K N 0.370 120.769 120.400 -0.001 0.000 2.005 288 K HA -0.030 4.290 4.320 -0.001 0.000 0.206 288 K C 2.207 178.791 176.600 -0.027 0.000 1.044 288 K CA 0.947 57.228 56.287 -0.010 0.000 0.942 288 K CB -0.434 32.056 32.500 -0.018 0.000 0.727 288 K HN -0.029 nan 8.250 nan 0.000 0.439 289 V N 2.205 122.101 119.914 -0.030 0.000 2.407 289 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 289 V C 2.214 178.292 176.094 -0.027 0.000 1.055 289 V CA 1.960 64.239 62.300 -0.035 0.000 1.049 289 V CB -0.277 31.526 31.823 -0.033 0.000 0.662 289 V HN 0.303 nan 8.190 nan 0.000 0.455 290 K N -0.471 119.920 120.400 -0.015 0.000 2.063 290 K HA -0.159 4.161 4.320 -0.001 0.000 0.208 290 K C 1.950 178.549 176.600 -0.002 0.000 1.048 290 K CA 2.274 58.559 56.287 -0.003 0.000 0.928 290 K CB -0.301 32.205 32.500 0.009 0.000 0.713 290 K HN 0.455 nan 8.250 nan 0.000 0.442 291 V N 1.449 121.359 119.914 -0.006 0.000 2.358 291 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 291 V C 2.287 178.335 176.094 -0.076 0.000 1.047 291 V CA 1.518 63.802 62.300 -0.026 0.000 1.035 291 V CB -0.317 31.478 31.823 -0.047 0.000 0.658 291 V HN 0.359 nan 8.190 nan 0.000 0.452 292 L N -0.343 120.834 121.223 -0.077 0.000 2.093 292 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 292 L C 2.300 179.128 176.870 -0.071 0.000 1.085 292 L CA 1.466 56.252 54.840 -0.091 0.000 0.755 292 L CB -0.495 41.519 42.059 -0.075 0.000 0.904 292 L HN 0.316 nan 8.230 nan 0.000 0.435 293 K N -1.137 119.236 120.400 -0.045 0.000 2.555 293 K HA -0.035 4.284 4.320 -0.001 0.000 0.193 293 K C 1.368 177.951 176.600 -0.028 0.000 1.032 293 K CA 0.195 56.463 56.287 -0.031 0.000 1.004 293 K CB -0.032 32.457 32.500 -0.019 0.000 0.804 293 K HN 0.323 nan 8.250 nan 0.000 0.496 294 C N 0.630 119.908 119.300 -0.036 0.000 3.183 294 C HA 0.335 4.794 4.460 -0.001 0.000 0.285 294 C C 0.402 175.368 174.990 -0.040 0.000 1.313 294 C CA -0.573 58.432 59.018 -0.021 0.000 1.711 294 C CB -0.411 27.331 27.740 0.005 0.000 2.135 294 C HN 0.216 nan 8.230 nan 0.000 0.651 295 I N 0.681 121.205 120.570 -0.077 0.000 2.437 295 I HA 0.292 4.461 4.170 -0.001 0.000 0.298 295 I C 0.386 176.450 176.117 -0.088 0.000 0.984 295 I CA 0.584 61.822 61.300 -0.103 0.000 1.214 295 I CB 1.569 39.461 38.000 -0.180 0.000 1.365 295 I HN -0.007 nan 8.210 nan 0.000 0.469 296 S N 3.441 119.097 115.700 -0.073 0.000 2.687 296 S HA 0.309 4.779 4.470 -0.001 0.000 0.283 296 S C -0.507 174.025 174.600 -0.114 0.000 1.170 296 S CA -0.855 57.303 58.200 -0.070 0.000 1.008 296 S CB 0.771 63.947 63.200 -0.039 0.000 1.026 296 S HN 0.479 nan 8.310 nan 0.000 0.541 297 E N 1.459 121.598 120.200 -0.101 0.000 2.694 297 E HA 0.013 4.363 4.350 -0.001 0.000 0.250 297 E C -0.375 176.139 176.600 -0.142 0.000 0.963 297 E CA -0.143 56.181 56.400 -0.128 0.000 0.949 297 E CB 0.057 29.712 29.700 -0.075 0.000 0.911 297 E HN 0.276 nan 8.360 nan 0.000 0.500 298 V N 4.523 124.291 119.914 -0.244 0.000 2.752 298 V HA -0.191 3.929 4.120 -0.001 0.000 0.306 298 V C 0.663 176.702 176.094 -0.090 0.000 1.099 298 V CA 0.565 62.738 62.300 -0.213 0.000 1.240 298 V CB -0.092 31.530 31.823 -0.334 0.000 0.887 298 V HN 0.597 nan 8.190 nan 0.000 0.499 299 Q N 3.518 123.294 119.800 -0.040 0.000 2.290 299 Q HA 0.529 4.869 4.340 -0.001 0.000 0.259 299 Q C 1.100 177.105 176.000 0.010 0.000 0.941 299 Q CA -0.073 55.727 55.803 -0.005 0.000 0.912 299 Q CB 1.648 30.396 28.738 0.016 0.000 1.244 299 Q HN 0.794 nan 8.270 nan 0.000 0.441 300 A N 3.275 126.104 122.820 0.015 0.000 1.948 300 A HA -0.276 4.044 4.320 -0.001 0.000 0.220 300 A C 1.694 179.297 177.584 0.032 0.000 1.177 300 A CA 2.010 54.063 52.037 0.026 0.000 0.636 300 A CB -0.571 18.446 19.000 0.028 0.000 0.815 300 A HN 0.941 nan 8.150 nan 0.000 0.449 301 N N -0.471 118.249 118.700 0.032 0.000 2.520 301 N HA -0.112 4.628 4.740 -0.001 0.000 0.185 301 N C -0.090 175.448 175.510 0.047 0.000 1.068 301 N CA 0.614 53.687 53.050 0.038 0.000 0.911 301 N CB -0.110 38.398 38.487 0.036 0.000 0.961 301 N HN 0.332 nan 8.380 nan 0.000 0.446 302 N N 0.608 119.335 118.700 0.046 0.000 2.453 302 N HA 0.172 4.912 4.740 -0.001 0.000 0.270 302 N C -1.408 174.120 175.510 0.029 0.000 1.195 302 N CA 0.051 53.131 53.050 0.049 0.000 0.902 302 N CB 1.069 39.596 38.487 0.066 0.000 1.186 302 N HN -0.068 nan 8.380 nan 0.000 0.510 303 V N -0.067 119.868 119.914 0.036 0.000 2.888 303 V HA 0.518 4.638 4.120 -0.001 0.000 0.309 303 V C -0.567 175.560 176.094 0.055 0.000 1.114 303 V CA -0.814 61.508 62.300 0.037 0.000 0.940 303 V CB 2.904 34.751 31.823 0.040 0.000 1.021 303 V HN -0.238 nan 8.190 nan 0.000 0.426 304 V N 5.085 125.040 119.914 0.067 0.000 2.567 304 V HA 0.503 4.623 4.120 -0.001 0.000 0.298 304 V C -0.741 175.456 176.094 0.172 0.000 1.047 304 V CA -0.352 62.020 62.300 0.120 0.000 0.880 304 V CB 1.787 33.701 31.823 0.151 0.000 1.009 304 V HN 0.678 nan 8.190 nan 0.000 0.429 305 L N 4.068 125.396 121.223 0.174 0.000 2.317 305 L HA 0.958 5.298 4.340 -0.001 0.000 0.281 305 L C 0.664 177.704 176.870 0.283 0.000 1.024 305 L CA -0.218 54.749 54.840 0.211 0.000 0.810 305 L CB 1.909 44.043 42.059 0.125 0.000 1.240 305 L HN 0.755 nan 8.230 nan 0.000 0.427 306 G N 1.513 110.564 108.800 0.419 0.000 2.605 306 G HA2 0.609 4.568 3.960 -0.001 0.000 0.296 306 G HA3 0.609 4.568 3.960 -0.001 0.000 0.296 306 G C -1.968 173.159 174.900 0.378 0.000 1.304 306 G CA -0.306 45.047 45.100 0.422 0.000 0.941 306 G HN 0.475 nan 8.290 nan 0.000 0.475 307 Q N 0.095 119.990 119.800 0.158 0.000 2.268 307 Q HA 0.339 4.679 4.340 -0.001 0.000 0.266 307 Q C -1.611 174.119 176.000 -0.449 0.000 1.006 307 Q CA -0.896 54.846 55.803 -0.103 0.000 0.824 307 Q CB 2.005 30.660 28.738 -0.138 0.000 1.306 307 Q HN 0.759 nan 8.270 nan 0.000 0.424 308 Y N 2.103 121.940 120.300 -0.772 0.000 2.425 308 Y HA 0.465 5.015 4.550 -0.001 0.000 0.331 308 Y C -0.220 175.508 175.900 -0.287 0.000 1.157 308 Y CA -0.523 57.045 58.100 -0.887 0.000 1.372 308 Y CB 0.292 38.322 38.460 -0.716 0.000 1.253 308 Y HN 0.292 nan 8.280 nan 0.000 0.536 309 V N 1.587 121.425 119.914 -0.127 0.000 3.302 309 V HA 0.969 5.089 4.120 -0.001 0.000 0.316 309 V C 0.680 176.867 176.094 0.155 0.000 1.111 309 V CA -0.511 61.778 62.300 -0.019 0.000 1.029 309 V CB 0.821 32.635 31.823 -0.015 0.000 1.170 309 V HN 1.146 nan 8.190 nan 0.000 0.452 310 G N -0.264 108.615 108.800 0.131 0.000 2.557 310 G HA2 0.395 4.355 3.960 -0.001 0.000 0.302 310 G HA3 0.395 4.355 3.960 -0.001 0.000 0.302 310 G C -0.816 174.151 174.900 0.112 0.000 1.311 310 G CA -0.767 44.430 45.100 0.162 0.000 1.030 310 G HN 0.975 nan 8.290 nan 0.000 0.509 311 N N 0.086 118.824 118.700 0.063 0.000 2.491 311 N HA 0.272 5.011 4.740 -0.001 0.000 0.274 311 N C -1.803 173.713 175.510 0.011 0.000 1.023 311 N CA -1.959 51.119 53.050 0.047 0.000 0.902 311 N CB 2.965 41.491 38.487 0.065 0.000 1.267 311 N HN 0.057 nan 8.380 nan 0.000 0.503 312 P HA -0.095 nan 4.420 nan 0.000 0.219 312 P C 0.116 177.417 177.300 0.002 0.000 1.146 312 P CA 1.237 64.341 63.100 0.005 0.000 0.808 312 P CB 0.340 32.046 31.700 0.011 0.000 0.779 313 D N -0.432 119.973 120.400 0.008 0.000 2.349 313 D HA 0.056 4.696 4.640 -0.001 0.000 0.215 313 D C 1.396 177.696 176.300 -0.001 0.000 1.016 313 D CA 0.252 54.256 54.000 0.007 0.000 0.870 313 D CB -0.254 40.556 40.800 0.016 0.000 0.917 313 D HN 0.143 nan 8.370 nan 0.000 0.524 314 G N 1.163 109.957 108.800 -0.011 0.000 2.559 314 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.235 314 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.235 314 G C -0.062 174.811 174.900 -0.045 0.000 1.266 314 G CA -0.289 44.789 45.100 -0.037 0.000 0.847 314 G HN 0.039 nan 8.290 nan 0.000 0.583 315 E N 1.248 121.418 120.200 -0.050 0.000 2.127 315 E HA 0.448 4.797 4.350 -0.001 0.000 0.262 315 E C 1.166 177.730 176.600 -0.060 0.000 1.144 315 E CA 0.552 56.928 56.400 -0.040 0.000 1.144 315 E CB -0.622 29.065 29.700 -0.021 0.000 1.297 315 E HN 0.995 nan 8.360 nan 0.000 0.469 316 G N 2.961 111.720 108.800 -0.067 0.000 2.669 316 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.250 316 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.250 316 G C 0.709 175.544 174.900 -0.109 0.000 1.247 316 G CA 0.080 45.139 45.100 -0.068 0.000 0.958 316 G HN 0.529 nan 8.290 nan 0.000 0.559 317 E N 0.756 120.896 120.200 -0.100 0.000 2.370 317 E HA 0.111 4.460 4.350 -0.001 0.000 0.205 317 E C 1.966 178.395 176.600 -0.284 0.000 1.037 317 E CA 2.411 58.745 56.400 -0.111 0.000 0.845 317 E CB -0.510 29.161 29.700 -0.048 0.000 0.753 317 E HN 1.632 nan 8.360 nan 0.000 0.507 318 A N 0.099 122.625 122.820 -0.491 0.000 2.610 318 A HA 0.260 4.580 4.320 -0.001 0.000 0.286 318 A C 1.152 178.414 177.584 -0.537 0.000 1.306 318 A CA -0.083 51.270 52.037 -1.140 0.000 0.942 318 A CB -0.020 18.174 19.000 -1.343 0.000 1.112 318 A HN 0.142 nan 8.150 nan 0.000 0.527 319 T N 0.016 114.421 114.554 -0.248 0.000 3.001 319 T HA 0.131 4.480 4.350 -0.001 0.000 0.251 319 T C 0.584 175.264 174.700 -0.033 0.000 1.040 319 T CA 0.336 62.376 62.100 -0.099 0.000 0.985 319 T CB 0.140 68.970 68.868 -0.064 0.000 1.011 319 T HN 0.352 nan 8.240 nan 0.000 0.509 320 K N 1.902 122.286 120.400 -0.027 0.000 2.156 320 K HA 0.602 4.921 4.320 -0.001 0.000 0.271 320 K C 0.384 177.100 176.600 0.194 0.000 0.995 320 K CA -0.505 55.815 56.287 0.054 0.000 0.890 320 K CB 2.063 34.591 32.500 0.047 0.000 1.073 320 K HN 0.154 nan 8.250 nan 0.000 0.454 321 G N 0.579 109.458 108.800 0.133 0.000 2.568 321 G HA2 0.048 4.007 3.960 -0.001 0.000 0.293 321 G HA3 0.048 4.007 3.960 -0.001 0.000 0.293 321 G C 0.382 175.157 174.900 -0.209 0.000 1.347 321 G CA -0.286 44.865 45.100 0.084 0.000 1.039 321 G HN 0.634 nan 8.290 nan 0.000 0.523 322 Y N -0.134 119.557 120.300 -1.015 0.000 2.081 322 Y HA -0.110 4.439 4.550 -0.001 0.000 0.280 322 Y C 2.564 178.296 175.900 -0.281 0.000 1.163 322 Y CA 1.748 59.370 58.100 -0.797 0.000 1.135 322 Y CB -0.302 37.675 38.460 -0.805 0.000 0.970 322 Y HN 0.154 nan 8.280 nan 0.000 0.498 323 L N 0.359 121.454 121.223 -0.213 0.000 2.633 323 L HA -0.125 4.215 4.340 -0.001 0.000 0.235 323 L C 0.695 177.479 176.870 -0.144 0.000 1.163 323 L CA 0.715 55.442 54.840 -0.187 0.000 0.859 323 L CB -0.382 41.629 42.059 -0.080 0.000 0.973 323 L HN 0.188 nan 8.230 nan 0.000 0.451 324 D N -0.745 119.582 120.400 -0.122 0.000 2.342 324 D HA 0.007 4.647 4.640 -0.001 0.000 0.221 324 D C 0.236 176.502 176.300 -0.056 0.000 1.101 324 D CA 0.362 54.325 54.000 -0.062 0.000 0.837 324 D CB 0.139 40.928 40.800 -0.017 0.000 0.938 324 D HN 0.105 nan 8.370 nan 0.000 0.508 325 D N 1.063 121.395 120.400 -0.113 0.000 2.412 325 D HA 0.100 4.739 4.640 -0.001 0.000 0.224 325 D C -1.714 174.532 176.300 -0.090 0.000 1.093 325 D CA -2.105 51.844 54.000 -0.086 0.000 0.850 325 D CB 2.046 42.773 40.800 -0.122 0.000 1.046 325 D HN -0.084 nan 8.370 nan 0.000 0.507 326 P HA -0.056 nan 4.420 nan 0.000 0.236 326 P C 1.056 178.341 177.300 -0.025 0.000 1.172 326 P CA 0.586 63.666 63.100 -0.034 0.000 0.759 326 P CB 0.366 32.058 31.700 -0.014 0.000 0.843 327 T N -1.236 113.304 114.554 -0.024 0.000 3.051 327 T HA 0.115 4.464 4.350 -0.001 0.000 0.255 327 T C 0.674 175.363 174.700 -0.018 0.000 1.085 327 T CA 0.097 62.203 62.100 0.009 0.000 1.109 327 T CB -0.050 68.846 68.868 0.048 0.000 0.921 327 T HN -0.170 nan 8.240 nan 0.000 0.488 328 V N 3.840 123.693 119.914 -0.101 0.000 2.498 328 V HA 0.316 4.436 4.120 -0.001 0.000 0.279 328 V C -2.203 173.821 176.094 -0.117 0.000 1.048 328 V CA -2.086 60.112 62.300 -0.170 0.000 0.967 328 V CB 1.399 32.934 31.823 -0.480 0.000 0.988 328 V HN 0.193 nan 8.190 nan 0.000 0.473 329 P HA 0.064 nan 4.420 nan 0.000 0.264 329 P C -0.389 176.886 177.300 -0.042 0.000 1.183 329 P CA -0.067 63.011 63.100 -0.038 0.000 0.763 329 P CB 0.249 31.940 31.700 -0.015 0.000 0.807 330 R N 2.871 123.351 120.500 -0.033 0.000 2.458 330 R HA 0.250 4.590 4.340 -0.001 0.000 0.303 330 R C 1.392 177.684 176.300 -0.013 0.000 1.013 330 R CA 0.834 56.917 56.100 -0.028 0.000 1.026 330 R CB -1.135 29.152 30.300 -0.022 0.000 0.948 330 R HN 0.888 nan 8.270 nan 0.000 0.417 331 G N 2.100 110.895 108.800 -0.008 0.000 2.171 331 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.238 331 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.238 331 G C 0.043 174.958 174.900 0.025 0.000 1.039 331 G CA 0.171 45.276 45.100 0.007 0.000 0.759 331 G HN 0.525 nan 8.290 nan 0.000 0.501 332 S N -0.598 115.127 115.700 0.042 0.000 2.549 332 S HA 0.460 4.930 4.470 -0.001 0.000 0.283 332 S C 1.373 176.037 174.600 0.107 0.000 1.320 332 S CA 0.709 58.962 58.200 0.089 0.000 1.058 332 S CB 1.290 64.585 63.200 0.159 0.000 0.882 332 S HN 0.372 nan 8.310 nan 0.000 0.498 333 T N 2.848 117.449 114.554 0.077 0.000 3.069 333 T HA 0.094 4.444 4.350 -0.001 0.000 0.252 333 T C 0.546 175.271 174.700 0.041 0.000 1.053 333 T CA 0.126 62.257 62.100 0.052 0.000 0.964 333 T CB 0.072 68.960 68.868 0.034 0.000 1.005 333 T HN 0.615 nan 8.240 nan 0.000 0.532 334 T N 3.005 117.594 114.554 0.057 0.000 2.946 334 T HA 0.387 4.737 4.350 -0.001 0.000 0.312 334 T C 0.146 174.790 174.700 -0.093 0.000 1.066 334 T CA -0.187 61.904 62.100 -0.016 0.000 1.138 334 T CB 0.563 69.441 68.868 0.016 0.000 1.014 334 T HN 0.292 nan 8.240 nan 0.000 0.544 335 A N 2.270 125.052 122.820 -0.063 0.000 2.324 335 A HA 0.596 4.916 4.320 -0.001 0.000 0.330 335 A C 1.143 178.782 177.584 0.092 0.000 1.165 335 A CA -0.677 51.363 52.037 0.005 0.000 0.813 335 A CB 0.781 19.832 19.000 0.085 0.000 1.197 335 A HN 0.892 nan 8.150 nan 0.000 0.484 336 T N -1.345 113.294 114.554 0.142 0.000 3.105 336 T HA 0.430 4.779 4.350 -0.001 0.000 0.253 336 T C -0.367 174.548 174.700 0.359 0.000 1.047 336 T CA 0.017 62.266 62.100 0.247 0.000 0.944 336 T CB -0.619 68.335 68.868 0.143 0.000 1.016 336 T HN 0.838 nan 8.240 nan 0.000 0.544 337 F N 1.021 121.079 119.950 0.179 0.000 2.604 337 F HA 0.686 5.212 4.527 -0.001 0.000 0.316 337 F C -1.776 174.057 175.800 0.055 0.000 1.136 337 F CA -1.151 56.910 58.000 0.100 0.000 0.989 337 F CB 1.176 40.215 39.000 0.064 0.000 1.258 337 F HN 0.206 nan 8.300 nan 0.000 0.451 338 A N 3.836 126.274 122.820 -0.637 0.000 2.515 338 A HA 0.964 5.284 4.320 -0.001 0.000 0.298 338 A C -1.870 175.330 177.584 -0.641 0.000 1.059 338 A CA -0.271 51.510 52.037 -0.427 0.000 0.698 338 A CB 1.468 20.367 19.000 -0.167 0.000 1.289 338 A HN 1.761 nan 8.150 nan 0.000 0.404 339 A N 1.167 123.788 122.820 -0.332 0.000 2.359 339 A HA 0.735 5.054 4.320 -0.001 0.000 0.303 339 A C -1.173 176.357 177.584 -0.089 0.000 1.066 339 A CA -0.475 51.427 52.037 -0.226 0.000 0.730 339 A CB 1.293 20.218 19.000 -0.125 0.000 1.211 339 A HN 1.431 nan 8.150 nan 0.000 0.439 340 V N 2.450 122.318 119.914 -0.078 0.000 2.876 340 V HA 0.555 4.674 4.120 -0.001 0.000 0.312 340 V C -0.677 175.376 176.094 -0.068 0.000 1.085 340 V CA -0.502 61.776 62.300 -0.036 0.000 0.945 340 V CB 2.340 34.179 31.823 0.028 0.000 1.017 340 V HN 0.722 nan 8.190 nan 0.000 0.428 341 V N 5.787 125.658 119.914 -0.071 0.000 2.357 341 V HA 0.530 4.649 4.120 -0.001 0.000 0.284 341 V C -0.181 175.793 176.094 -0.199 0.000 1.018 341 V CA -0.395 61.819 62.300 -0.143 0.000 0.841 341 V CB 1.264 33.020 31.823 -0.111 0.000 0.991 341 V HN 0.575 nan 8.190 nan 0.000 0.437 342 L N 4.339 125.389 121.223 -0.287 0.000 2.304 342 L HA 0.709 5.049 4.340 -0.001 0.000 0.268 342 L C -1.254 175.344 176.870 -0.454 0.000 1.010 342 L CA -0.905 53.772 54.840 -0.272 0.000 0.813 342 L CB 2.071 43.971 42.059 -0.265 0.000 1.315 342 L HN 0.506 nan 8.230 nan 0.000 0.445 343 Y N -0.614 119.634 120.300 -0.087 0.000 2.433 343 Y HA 0.364 4.914 4.550 -0.001 0.000 0.337 343 Y C -0.459 175.371 175.900 -0.117 0.000 1.026 343 Y CA -0.828 57.260 58.100 -0.020 0.000 1.037 343 Y CB 2.122 40.601 38.460 0.032 0.000 1.245 343 Y HN 0.029 nan 8.280 nan 0.000 0.443 344 V N 2.990 122.910 119.914 0.011 0.000 2.353 344 V HA 0.188 4.308 4.120 -0.001 0.000 0.264 344 V C -0.096 176.093 176.094 0.157 0.000 1.049 344 V CA -0.731 61.555 62.300 -0.022 0.000 0.896 344 V CB 0.762 32.497 31.823 -0.148 0.000 1.025 344 V HN 0.736 nan 8.190 nan 0.000 0.475 345 E N 5.144 125.405 120.200 0.101 0.000 1.972 345 E HA 0.168 4.517 4.350 -0.001 0.000 0.292 345 E C 0.069 176.731 176.600 0.103 0.000 1.193 345 E CA -0.155 56.305 56.400 0.101 0.000 1.228 345 E CB -0.069 29.662 29.700 0.051 0.000 1.167 345 E HN 0.853 nan 8.360 nan 0.000 0.479 346 N N -0.753 118.039 118.700 0.154 0.000 2.732 346 N HA 0.029 4.769 4.740 -0.001 0.000 0.259 346 N C 0.497 176.085 175.510 0.130 0.000 1.402 346 N CA -0.793 52.339 53.050 0.138 0.000 0.829 346 N CB 0.842 39.429 38.487 0.165 0.000 1.495 346 N HN 0.042 nan 8.380 nan 0.000 0.511 347 E N 0.372 120.621 120.200 0.082 0.000 2.065 347 E HA -0.303 4.047 4.350 -0.001 0.000 0.201 347 E C 1.588 178.191 176.600 0.006 0.000 1.016 347 E CA 1.791 58.218 56.400 0.044 0.000 0.818 347 E CB 0.058 29.774 29.700 0.026 0.000 0.749 347 E HN 0.601 nan 8.360 nan 0.000 0.453 348 R N -0.744 119.727 120.500 -0.049 0.000 2.081 348 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 348 R C 1.013 177.076 176.300 -0.396 0.000 1.131 348 R CA 1.894 57.809 56.100 -0.308 0.000 0.960 348 R CB -0.168 29.828 30.300 -0.507 0.000 0.856 348 R HN 0.270 nan 8.270 nan 0.000 0.436 349 W N 0.593 121.992 121.300 0.164 0.000 2.991 349 W HA 0.275 4.935 4.660 -0.001 0.000 0.391 349 W C -0.375 176.264 176.519 0.199 0.000 1.054 349 W CA -1.025 56.447 57.345 0.211 0.000 1.856 349 W CB 0.247 29.907 29.460 0.333 0.000 1.132 349 W HN -0.081 nan 8.180 nan 0.000 0.601 350 D N 0.808 121.378 120.400 0.283 0.000 2.581 350 D HA 0.184 4.823 4.640 -0.001 0.000 0.238 350 D C 1.502 177.940 176.300 0.229 0.000 1.145 350 D CA 2.303 56.433 54.000 0.216 0.000 0.866 350 D CB 0.625 41.500 40.800 0.124 0.000 1.151 350 D HN 0.372 nan 8.370 nan 0.000 0.500 351 G N 2.307 111.258 108.800 0.252 0.000 2.205 351 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.261 351 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.261 351 G C 0.398 175.522 174.900 0.373 0.000 0.980 351 G CA 0.296 45.541 45.100 0.242 0.000 0.632 351 G HN 0.586 nan 8.290 nan 0.000 0.533 352 V N 3.637 123.791 119.914 0.400 0.000 2.427 352 V HA 0.408 4.527 4.120 -0.001 0.000 0.268 352 V C -1.245 174.986 176.094 0.229 0.000 1.046 352 V CA -1.167 61.301 62.300 0.279 0.000 0.970 352 V CB 1.070 33.065 31.823 0.287 0.000 1.001 352 V HN 0.280 nan 8.190 nan 0.000 0.476 353 P HA 0.276 nan 4.420 nan 0.000 0.276 353 P C -1.038 176.080 177.300 -0.305 0.000 1.230 353 P CA -0.234 62.629 63.100 -0.395 0.000 0.776 353 P CB 0.585 32.158 31.700 -0.210 0.000 0.888 354 F N 2.945 122.594 119.950 -0.501 0.000 2.361 354 F HA 0.382 4.909 4.527 -0.001 0.000 0.364 354 F C 0.706 176.315 175.800 -0.319 0.000 1.117 354 F CA -0.604 57.178 58.000 -0.363 0.000 1.071 354 F CB 0.744 39.532 39.000 -0.354 0.000 1.188 354 F HN 0.112 nan 8.300 nan 0.000 0.464 355 I N 5.098 125.574 120.570 -0.157 0.000 2.297 355 I HA 0.170 4.339 4.170 -0.001 0.000 0.291 355 I C -0.578 175.453 176.117 -0.143 0.000 1.033 355 I CA -0.068 61.136 61.300 -0.161 0.000 1.253 355 I CB 0.447 38.322 38.000 -0.208 0.000 1.396 355 I HN 0.282 nan 8.210 nan 0.000 0.476 356 L N 7.430 128.585 121.223 -0.113 0.000 2.265 356 L HA 0.487 4.826 4.340 -0.001 0.000 0.288 356 L C 0.070 176.841 176.870 -0.165 0.000 1.058 356 L CA -0.293 54.479 54.840 -0.113 0.000 0.809 356 L CB 0.920 42.944 42.059 -0.058 0.000 1.179 356 L HN 0.618 nan 8.230 nan 0.000 0.429 357 R N 3.594 123.982 120.500 -0.185 0.000 2.500 357 R HA 0.528 4.868 4.340 -0.001 0.000 0.299 357 R C -1.117 175.047 176.300 -0.226 0.000 1.038 357 R CA -0.354 55.594 56.100 -0.253 0.000 0.903 357 R CB 1.390 31.570 30.300 -0.200 0.000 1.177 357 R HN 0.855 nan 8.270 nan 0.000 0.455 358 C N 0.880 119.963 119.300 -0.362 0.000 2.898 358 C HA 1.048 5.508 4.460 -0.001 0.000 0.304 358 C C 0.014 174.856 174.990 -0.247 0.000 1.237 358 C CA -0.769 58.150 59.018 -0.167 0.000 1.529 358 C CB 1.233 28.878 27.740 -0.158 0.000 2.021 358 C HN 0.920 nan 8.230 nan 0.000 0.474 359 G N 1.360 110.200 108.800 0.067 0.000 2.601 359 G HA2 0.630 4.589 3.960 -0.001 0.000 0.291 359 G HA3 0.630 4.589 3.960 -0.001 0.000 0.291 359 G C -2.121 172.830 174.900 0.085 0.000 1.456 359 G CA -0.730 44.487 45.100 0.195 0.000 0.804 359 G HN 0.895 nan 8.290 nan 0.000 0.499 360 K N -0.546 119.876 120.400 0.037 0.000 2.352 360 K HA 0.662 4.982 4.320 -0.001 0.000 0.240 360 K C 0.685 177.069 176.600 -0.359 0.000 1.017 360 K CA -0.160 55.979 56.287 -0.246 0.000 0.851 360 K CB 2.151 34.445 32.500 -0.343 0.000 1.261 360 K HN 1.658 nan 8.250 nan 0.000 0.451 361 A N 0.397 122.787 122.820 -0.717 0.000 2.790 361 A HA -0.203 4.117 4.320 -0.001 0.000 0.277 361 A C 0.300 177.564 177.584 -0.533 0.000 1.435 361 A CA 0.893 52.255 52.037 -1.126 0.000 0.877 361 A CB -2.268 15.663 19.000 -1.782 0.000 1.007 361 A HN 0.529 nan 8.150 nan 0.000 0.613 362 L N -0.699 120.357 121.223 -0.278 0.000 2.603 362 L HA 0.124 4.464 4.340 -0.001 0.000 0.173 362 L C 2.109 178.927 176.870 -0.087 0.000 1.087 362 L CA 0.298 55.054 54.840 -0.140 0.000 1.011 362 L CB -0.201 41.794 42.059 -0.107 0.000 1.695 362 L HN 0.708 nan 8.230 nan 0.000 0.494 363 N N -0.399 118.269 118.700 -0.052 0.000 2.280 363 N HA -0.001 4.738 4.740 -0.001 0.000 0.192 363 N C -0.518 174.992 175.510 0.000 0.000 1.109 363 N CA 0.072 53.117 53.050 -0.010 0.000 0.855 363 N CB 0.721 39.203 38.487 -0.009 0.000 0.974 363 N HN 0.782 nan 8.380 nan 0.000 0.482 364 E N -1.162 119.027 120.200 -0.018 0.000 2.393 364 E HA 0.231 4.581 4.350 -0.001 0.000 0.278 364 E C -1.546 175.032 176.600 -0.036 0.000 1.171 364 E CA -0.958 55.437 56.400 -0.007 0.000 0.904 364 E CB 0.841 30.536 29.700 -0.008 0.000 1.309 364 E HN -0.017 nan 8.360 nan 0.000 0.423 365 R N 1.241 121.728 120.500 -0.022 0.000 2.254 365 R HA 0.485 4.825 4.340 -0.001 0.000 0.318 365 R C -1.169 175.070 176.300 -0.103 0.000 1.031 365 R CA -0.420 55.640 56.100 -0.066 0.000 0.905 365 R CB 0.763 31.064 30.300 0.001 0.000 1.050 365 R HN 0.581 nan 8.270 nan 0.000 0.456 366 K N 2.673 122.964 120.400 -0.182 0.000 2.582 366 K HA 0.342 4.662 4.320 -0.001 0.000 0.259 366 K C -2.113 174.372 176.600 -0.192 0.000 0.973 366 K CA -0.443 55.755 56.287 -0.148 0.000 0.880 366 K CB 1.785 34.231 32.500 -0.090 0.000 1.310 366 K HN 0.658 nan 8.250 nan 0.000 0.443 367 A N 3.792 126.535 122.820 -0.128 0.000 2.287 367 A HA 0.632 4.952 4.320 -0.001 0.000 0.317 367 A C -1.056 176.524 177.584 -0.007 0.000 1.220 367 A CA -0.363 51.661 52.037 -0.022 0.000 0.835 367 A CB 1.076 20.138 19.000 0.104 0.000 1.180 367 A HN 0.747 nan 8.150 nan 0.000 0.500 368 E N 1.406 121.602 120.200 -0.007 0.000 2.392 368 E HA 0.559 4.908 4.350 -0.001 0.000 0.279 368 E C -1.875 174.684 176.600 -0.068 0.000 0.964 368 E CA -0.556 55.815 56.400 -0.048 0.000 0.777 368 E CB 2.546 32.204 29.700 -0.070 0.000 1.249 368 E HN 0.406 nan 8.360 nan 0.000 0.449 369 V N 2.960 122.818 119.914 -0.094 0.000 2.487 369 V HA 0.543 4.662 4.120 -0.001 0.000 0.298 369 V C -0.388 175.606 176.094 -0.167 0.000 1.028 369 V CA -0.589 61.642 62.300 -0.115 0.000 0.860 369 V CB 1.677 33.453 31.823 -0.079 0.000 0.991 369 V HN 0.550 nan 8.190 nan 0.000 0.427 370 R N 4.665 125.043 120.500 -0.203 0.000 2.628 370 R HA 0.733 5.073 4.340 -0.001 0.000 0.288 370 R C -1.938 174.179 176.300 -0.304 0.000 0.980 370 R CA -0.700 55.260 56.100 -0.234 0.000 0.891 370 R CB 1.731 31.912 30.300 -0.199 0.000 1.188 370 R HN 0.687 nan 8.270 nan 0.000 0.450 371 L N 3.678 124.683 121.223 -0.362 0.000 2.322 371 L HA 0.430 4.770 4.340 -0.001 0.000 0.281 371 L C -0.498 176.031 176.870 -0.568 0.000 1.014 371 L CA -0.659 53.821 54.840 -0.599 0.000 0.815 371 L CB 2.017 43.540 42.059 -0.893 0.000 1.247 371 L HN 0.611 nan 8.230 nan 0.000 0.421 372 Q N 3.055 122.539 119.800 -0.527 0.000 2.333 372 Q HA 0.460 4.800 4.340 -0.001 0.000 0.265 372 Q C -1.320 174.385 176.000 -0.492 0.000 0.989 372 Q CA -0.643 54.965 55.803 -0.324 0.000 0.842 372 Q CB 1.307 29.991 28.738 -0.090 0.000 1.262 372 Q HN 0.381 nan 8.270 nan 0.000 0.451 373 F N 1.003 120.870 119.950 -0.138 0.000 2.368 373 F HA 0.294 4.820 4.527 -0.001 0.000 0.315 373 F C 0.691 176.439 175.800 -0.088 0.000 1.145 373 F CA -0.362 57.559 58.000 -0.131 0.000 1.095 373 F CB 0.510 39.465 39.000 -0.075 0.000 1.286 373 F HN 0.564 nan 8.300 nan 0.000 0.530 374 H N -0.073 119.084 119.070 0.146 0.000 2.615 374 H HA 0.092 4.647 4.556 -0.001 0.000 0.363 374 H C -0.487 174.882 175.328 0.068 0.000 1.148 374 H CA -0.727 55.364 56.048 0.071 0.000 1.401 374 H CB 0.456 30.252 29.762 0.057 0.000 1.461 374 H HN 0.445 nan 8.280 nan 0.000 0.588 375 D N 1.020 121.539 120.400 0.198 0.000 2.443 375 D HA -0.048 4.592 4.640 -0.001 0.000 0.234 375 D C -0.124 176.231 176.300 0.091 0.000 1.172 375 D CA 0.122 54.186 54.000 0.107 0.000 0.878 375 D CB 0.555 41.398 40.800 0.071 0.000 1.204 375 D HN 0.080 nan 8.370 nan 0.000 0.453 376 V N 0.925 120.883 119.914 0.074 0.000 2.775 376 V HA 0.375 4.495 4.120 -0.001 0.000 0.299 376 V C 0.687 176.807 176.094 0.044 0.000 1.062 376 V CA -0.671 61.667 62.300 0.063 0.000 1.063 376 V CB 1.168 33.039 31.823 0.079 0.000 0.994 376 V HN 0.663 nan 8.190 nan 0.000 0.483 377 A N 3.255 126.090 122.820 0.025 0.000 2.331 377 A HA 0.632 4.952 4.320 -0.001 0.000 0.283 377 A C 0.997 178.582 177.584 0.002 0.000 1.142 377 A CA 0.267 52.307 52.037 0.004 0.000 0.812 377 A CB 0.130 19.125 19.000 -0.008 0.000 1.074 377 A HN 2.203 nan 8.150 nan 0.000 0.497 378 G N 2.409 111.202 108.800 -0.012 0.000 2.470 378 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.286 378 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.286 378 G C -0.299 174.577 174.900 -0.039 0.000 1.115 378 G CA 0.221 45.302 45.100 -0.031 0.000 1.122 378 G HN 1.327 nan 8.290 nan 0.000 0.522 379 D N -0.139 120.243 120.400 -0.031 0.000 2.450 379 D HA 0.285 4.924 4.640 -0.001 0.000 0.247 379 D C 1.612 177.819 176.300 -0.156 0.000 1.162 379 D CA 0.555 54.540 54.000 -0.024 0.000 0.879 379 D CB 0.211 41.016 40.800 0.007 0.000 1.163 379 D HN 0.839 nan 8.370 nan 0.000 0.472 380 I N -0.106 120.287 120.570 -0.295 0.000 4.050 380 I HA 0.311 4.480 4.170 -0.001 0.000 0.327 380 I C -0.225 175.489 176.117 -0.671 0.000 1.473 380 I CA -0.562 60.413 61.300 -0.542 0.000 1.124 380 I CB 0.006 37.649 38.000 -0.596 0.000 1.129 380 I HN 0.092 nan 8.210 nan 0.000 0.428 381 F N 1.975 121.933 119.950 0.014 0.000 2.791 381 F HA 0.425 4.952 4.527 -0.001 0.000 0.308 381 F C 0.447 176.396 175.800 0.248 0.000 1.138 381 F CA -0.678 57.425 58.000 0.172 0.000 1.294 381 F CB -0.686 38.395 39.000 0.134 0.000 0.975 381 F HN 0.137 nan 8.300 nan 0.000 0.512 382 H N 0.698 119.849 119.070 0.136 0.000 2.672 382 H HA -0.211 4.344 4.556 -0.001 0.000 0.325 382 H C 0.341 175.727 175.328 0.097 0.000 1.158 382 H CA 0.579 56.686 56.048 0.099 0.000 1.134 382 H CB -1.371 28.451 29.762 0.101 0.000 1.553 382 H HN 0.558 nan 8.280 nan 0.000 0.419 383 Q N -1.375 118.518 119.800 0.155 0.000 2.481 383 Q HA -0.287 4.052 4.340 -0.001 0.000 0.272 383 Q C 0.964 177.033 176.000 0.115 0.000 1.157 383 Q CA 1.530 57.401 55.803 0.112 0.000 0.935 383 Q CB -0.866 27.924 28.738 0.087 0.000 1.338 383 Q HN 0.780 nan 8.270 nan 0.000 0.494 384 Q N -1.190 118.704 119.800 0.157 0.000 2.373 384 Q HA 0.077 4.417 4.340 -0.001 0.000 0.210 384 Q C 0.732 176.766 176.000 0.056 0.000 0.913 384 Q CA 0.412 56.280 55.803 0.109 0.000 0.911 384 Q CB 0.647 29.474 28.738 0.148 0.000 1.040 384 Q HN 0.390 nan 8.270 nan 0.000 0.521 385 C N 2.138 121.481 119.300 0.072 0.000 2.652 385 C HA 0.287 4.747 4.460 -0.001 0.000 0.412 385 C C 0.462 175.457 174.990 0.008 0.000 1.294 385 C CA -0.327 58.699 59.018 0.014 0.000 2.127 385 C CB 0.028 27.790 27.740 0.037 0.000 2.691 385 C HN 0.175 nan 8.230 nan 0.000 0.615 386 K N 1.052 121.443 120.400 -0.015 0.000 2.328 386 K HA 0.440 4.759 4.320 -0.001 0.000 0.246 386 K C -0.182 176.410 176.600 -0.014 0.000 0.955 386 K CA -0.569 55.705 56.287 -0.022 0.000 0.817 386 K CB 0.735 33.212 32.500 -0.037 0.000 1.208 386 K HN 0.509 nan 8.250 nan 0.000 0.432 387 R N 1.532 122.024 120.500 -0.014 0.000 2.538 387 R HA 0.044 4.384 4.340 -0.001 0.000 0.282 387 R C -0.061 176.261 176.300 0.035 0.000 1.009 387 R CA 0.312 56.423 56.100 0.018 0.000 1.063 387 R CB -0.033 30.263 30.300 -0.006 0.000 0.945 387 R HN 0.599 nan 8.270 nan 0.000 0.414 388 N N 1.791 120.548 118.700 0.095 0.000 2.453 388 N HA 0.007 4.747 4.740 -0.001 0.000 0.253 388 N C -0.709 174.973 175.510 0.286 0.000 1.252 388 N CA 0.273 53.391 53.050 0.114 0.000 0.917 388 N CB 0.646 39.135 38.487 0.003 0.000 1.117 388 N HN 0.435 nan 8.380 nan 0.000 0.442 389 E N 1.280 121.602 120.200 0.202 0.000 2.287 389 E HA 0.190 4.540 4.350 -0.001 0.000 0.274 389 E C -1.489 175.192 176.600 0.135 0.000 0.896 389 E CA -0.647 55.852 56.400 0.166 0.000 0.788 389 E CB 1.910 31.608 29.700 -0.003 0.000 1.244 389 E HN 0.256 nan 8.360 nan 0.000 0.408 390 L N 3.724 125.083 121.223 0.227 0.000 2.276 390 L HA 0.441 4.781 4.340 -0.001 0.000 0.286 390 L C -1.353 175.417 176.870 -0.167 0.000 1.061 390 L CA -0.408 54.480 54.840 0.081 0.000 0.807 390 L CB 1.251 43.442 42.059 0.220 0.000 1.177 390 L HN 0.328 nan 8.230 nan 0.000 0.429 391 V N 7.059 126.765 119.914 -0.346 0.000 2.407 391 V HA 0.428 4.547 4.120 -0.001 0.000 0.291 391 V C -0.039 175.817 176.094 -0.397 0.000 1.018 391 V CA -0.450 61.547 62.300 -0.505 0.000 0.842 391 V CB 1.539 32.732 31.823 -1.050 0.000 0.996 391 V HN 0.586 nan 8.190 nan 0.000 0.426 392 I N 5.144 125.571 120.570 -0.239 0.000 2.337 392 I HA 0.453 4.623 4.170 -0.001 0.000 0.285 392 I C 0.342 176.383 176.117 -0.126 0.000 1.041 392 I CA -0.403 60.805 61.300 -0.154 0.000 1.199 392 I CB 1.134 39.067 38.000 -0.113 0.000 1.370 392 I HN 0.585 nan 8.210 nan 0.000 0.470 393 R N 5.431 125.874 120.500 -0.094 0.000 2.205 393 R HA 0.314 4.653 4.340 -0.001 0.000 0.342 393 R C 0.390 176.634 176.300 -0.094 0.000 1.058 393 R CA -0.250 55.811 56.100 -0.065 0.000 0.904 393 R CB 1.123 31.425 30.300 0.004 0.000 1.089 393 R HN 0.549 nan 8.270 nan 0.000 0.471 394 V N 3.914 123.773 119.914 -0.093 0.000 2.453 394 V HA -0.117 4.003 4.120 -0.001 0.000 0.247 394 V C 0.677 176.684 176.094 -0.145 0.000 1.048 394 V CA 1.564 63.788 62.300 -0.127 0.000 1.049 394 V CB -0.768 31.004 31.823 -0.084 0.000 0.672 394 V HN 0.881 nan 8.190 nan 0.000 0.457 395 Q N -0.568 119.168 119.800 -0.107 0.000 2.686 395 Q HA 0.233 4.573 4.340 -0.001 0.000 0.266 395 Q C -3.297 172.655 176.000 -0.080 0.000 0.965 395 Q CA -1.095 54.648 55.803 -0.101 0.000 0.894 395 Q CB 2.414 31.079 28.738 -0.122 0.000 1.583 395 Q HN 0.130 nan 8.270 nan 0.000 0.405 396 P HA 0.206 nan 4.420 nan 0.000 0.323 396 P C -0.983 176.291 177.300 -0.043 0.000 1.309 396 P CA 0.142 63.211 63.100 -0.051 0.000 0.739 396 P CB 0.081 31.763 31.700 -0.030 0.000 1.454 397 N N -0.754 117.930 118.700 -0.027 0.000 2.607 397 N HA -0.151 4.588 4.740 -0.001 0.000 0.285 397 N C -0.438 175.062 175.510 -0.017 0.000 1.151 397 N CA 0.072 53.120 53.050 -0.002 0.000 0.749 397 N CB -1.070 37.428 38.487 0.019 0.000 0.923 397 N HN 0.407 nan 8.380 nan 0.000 0.552 398 E N 0.074 120.226 120.200 -0.080 0.000 2.868 398 E HA 0.204 4.554 4.350 -0.001 0.000 0.246 398 E C 0.276 176.834 176.600 -0.071 0.000 0.962 398 E CA 0.646 56.917 56.400 -0.216 0.000 0.955 398 E CB 0.354 29.735 29.700 -0.532 0.000 0.903 398 E HN 0.563 nan 8.360 nan 0.000 0.524 399 A N 2.563 125.375 122.820 -0.013 0.000 2.604 399 A HA 0.534 4.853 4.320 -0.001 0.000 0.295 399 A C -1.202 176.479 177.584 0.162 0.000 1.067 399 A CA -0.680 51.463 52.037 0.178 0.000 0.683 399 A CB 2.350 21.468 19.000 0.198 0.000 1.281 399 A HN 0.519 nan 8.150 nan 0.000 0.407 400 V N 2.595 122.652 119.914 0.239 0.000 2.483 400 V HA 0.870 4.989 4.120 -0.001 0.000 0.297 400 V C -1.597 174.644 176.094 0.245 0.000 1.027 400 V CA -0.494 61.895 62.300 0.148 0.000 0.855 400 V CB 1.128 33.016 31.823 0.108 0.000 0.995 400 V HN 1.546 nan 8.190 nan 0.000 0.424 401 Y N 2.176 122.507 120.300 0.052 0.000 2.504 401 Y HA 0.818 5.368 4.550 -0.000 0.000 0.344 401 Y C -0.533 175.407 175.900 0.066 0.000 1.023 401 Y CA -0.934 57.202 58.100 0.060 0.000 1.020 401 Y CB 1.807 40.272 38.460 0.008 0.000 1.282 401 Y HN 0.531 nan 8.280 nan 0.000 0.454 402 T N 3.655 118.345 114.554 0.226 0.000 2.797 402 T HA 0.405 4.754 4.350 -0.001 0.000 0.279 402 T C -0.973 173.804 174.700 0.128 0.000 0.991 402 T CA -0.871 61.315 62.100 0.143 0.000 0.979 402 T CB 0.386 69.353 68.868 0.164 0.000 0.943 402 T HN 0.653 nan 8.240 nan 0.000 0.444 403 K N 4.958 125.383 120.400 0.043 0.000 2.234 403 K HA 0.560 4.880 4.320 -0.001 0.000 0.277 403 K C -0.509 176.080 176.600 -0.020 0.000 1.038 403 K CA -0.635 55.629 56.287 -0.039 0.000 0.888 403 K CB 1.227 33.604 32.500 -0.206 0.000 1.091 403 K HN 0.537 nan 8.250 nan 0.000 0.467 404 M N 0.468 120.063 119.600 -0.008 0.000 2.664 404 M HA 0.496 4.975 4.480 -0.001 0.000 0.279 404 M C -0.911 175.375 176.300 -0.022 0.000 1.275 404 M CA -1.073 54.215 55.300 -0.021 0.000 0.829 404 M CB 0.935 33.525 32.600 -0.017 0.000 1.727 404 M HN 0.273 nan 8.290 nan 0.000 0.459 405 M N 1.337 120.906 119.600 -0.052 0.000 2.108 405 M HA 0.642 5.122 4.480 -0.001 0.000 0.354 405 M C -0.481 175.772 176.300 -0.079 0.000 1.229 405 M CA 0.456 55.710 55.300 -0.077 0.000 1.081 405 M CB 1.254 33.771 32.600 -0.139 0.000 1.606 405 M HN 0.940 nan 8.290 nan 0.000 0.467 406 T N 2.901 117.425 114.554 -0.050 0.000 2.927 406 T HA 0.607 4.957 4.350 -0.001 0.000 0.286 406 T C -1.147 173.526 174.700 -0.045 0.000 1.040 406 T CA -0.939 61.141 62.100 -0.034 0.000 1.010 406 T CB 0.981 69.853 68.868 0.007 0.000 1.177 406 T HN 0.695 nan 8.240 nan 0.000 0.546 407 K N 1.870 122.262 120.400 -0.014 0.000 2.130 407 K HA 0.379 4.699 4.320 -0.001 0.000 0.268 407 K C -0.141 176.474 176.600 0.026 0.000 0.983 407 K CA -0.732 55.560 56.287 0.008 0.000 0.893 407 K CB 0.810 33.345 32.500 0.058 0.000 1.066 407 K HN 0.415 nan 8.250 nan 0.000 0.450 408 K N 4.711 125.116 120.400 0.008 0.000 2.405 408 K HA 0.029 4.348 4.320 -0.001 0.000 0.276 408 K C -2.206 174.472 176.600 0.129 0.000 1.099 408 K CA -1.158 55.115 56.287 -0.022 0.000 1.120 408 K CB 0.144 32.537 32.500 -0.179 0.000 0.877 408 K HN 0.473 nan 8.250 nan 0.000 0.472 409 P HA -0.023 nan 4.420 nan 0.000 0.265 409 P C 0.227 177.719 177.300 0.319 0.000 1.193 409 P CA 0.481 63.673 63.100 0.154 0.000 0.765 409 P CB 0.800 32.551 31.700 0.084 0.000 0.823 410 G N 2.652 111.580 108.800 0.213 0.000 2.451 410 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.208 410 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.208 410 G C -0.178 174.667 174.900 -0.091 0.000 1.248 410 G CA -0.316 44.848 45.100 0.106 0.000 0.989 410 G HN 0.491 nan 8.290 nan 0.000 0.559 411 M N 1.513 120.804 119.600 -0.515 0.000 3.700 411 M HA 0.580 5.059 4.480 -0.001 0.000 0.190 411 M C -0.916 174.887 176.300 -0.829 0.000 1.422 411 M CA 0.279 55.238 55.300 -0.569 0.000 1.646 411 M CB -1.379 30.913 32.600 -0.513 0.000 1.154 411 M HN 0.314 nan 8.290 nan 0.000 0.506 412 F N -1.175 118.781 119.950 0.010 0.000 2.599 412 F HA 0.421 4.948 4.527 -0.001 0.000 0.311 412 F C 0.207 176.011 175.800 0.007 0.000 1.076 412 F CA -1.103 56.852 58.000 -0.076 0.000 0.937 412 F CB 0.844 39.761 39.000 -0.139 0.000 1.282 412 F HN 0.177 nan 8.300 nan 0.000 0.460 413 F N -1.035 119.041 119.950 0.210 0.000 2.746 413 F HA 0.312 4.839 4.527 -0.000 0.000 0.313 413 F C 0.358 176.244 175.800 0.143 0.000 1.095 413 F CA -0.767 57.321 58.000 0.147 0.000 1.224 413 F CB -0.426 38.643 39.000 0.115 0.000 1.060 413 F HN 0.280 nan 8.300 nan 0.000 0.584 414 N N 4.511 123.052 118.700 -0.264 0.000 2.468 414 N HA 0.112 4.852 4.740 -0.001 0.000 0.265 414 N C -2.786 172.706 175.510 -0.030 0.000 1.199 414 N CA -1.369 51.616 53.050 -0.109 0.000 0.928 414 N CB 0.233 38.572 38.487 -0.246 0.000 1.059 414 N HN 0.125 nan 8.380 nan 0.000 0.467 415 P HA 0.046 nan 4.420 nan 0.000 0.268 415 P C -0.406 176.844 177.300 -0.082 0.000 1.205 415 P CA 0.268 63.307 63.100 -0.102 0.000 0.771 415 P CB 0.700 32.242 31.700 -0.265 0.000 0.858 416 E N 0.677 120.834 120.200 -0.073 0.000 2.433 416 E HA 0.374 4.724 4.350 -0.001 0.000 0.273 416 E C -1.045 175.548 176.600 -0.011 0.000 0.950 416 E CA -1.062 55.309 56.400 -0.048 0.000 0.796 416 E CB 1.373 31.035 29.700 -0.064 0.000 1.330 416 E HN 0.326 nan 8.360 nan 0.000 0.455 417 E N 0.849 121.073 120.200 0.039 0.000 2.338 417 E HA 0.316 4.666 4.350 -0.001 0.000 0.272 417 E C -0.604 176.102 176.600 0.177 0.000 1.029 417 E CA -0.311 56.151 56.400 0.103 0.000 0.872 417 E CB 1.694 31.504 29.700 0.183 0.000 1.015 417 E HN 0.441 nan 8.360 nan 0.000 0.417 418 S N 1.339 117.143 115.700 0.174 0.000 3.642 418 S HA 0.369 4.839 4.470 -0.001 0.000 0.312 418 S C -1.705 173.042 174.600 0.245 0.000 1.117 418 S CA -0.572 57.766 58.200 0.229 0.000 1.104 418 S CB 1.244 64.522 63.200 0.129 0.000 1.397 418 S HN 0.674 nan 8.310 nan 0.000 0.756 419 E N 0.642 120.970 120.200 0.212 0.000 2.389 419 E HA 0.253 4.603 4.350 -0.001 0.000 0.281 419 E C -2.103 174.602 176.600 0.175 0.000 1.111 419 E CA -0.596 55.925 56.400 0.201 0.000 0.869 419 E CB -0.093 29.778 29.700 0.284 0.000 1.259 419 E HN 0.524 nan 8.360 nan 0.000 0.434 420 L N 1.831 123.154 121.223 0.165 0.000 2.276 420 L HA 0.531 4.870 4.340 -0.001 0.000 0.286 420 L C -0.324 176.664 176.870 0.197 0.000 1.024 420 L CA -0.810 54.120 54.840 0.149 0.000 0.826 420 L CB 1.143 43.270 42.059 0.112 0.000 1.211 420 L HN 0.529 nan 8.230 nan 0.000 0.422 421 D N 3.261 123.770 120.400 0.182 0.000 2.252 421 D HA 0.602 5.242 4.640 -0.001 0.000 0.245 421 D C -1.350 175.051 176.300 0.167 0.000 1.009 421 D CA -0.432 53.688 54.000 0.199 0.000 0.870 421 D CB 2.060 42.961 40.800 0.168 0.000 1.251 421 D HN 0.273 nan 8.370 nan 0.000 0.460 422 L N 2.862 124.204 121.223 0.198 0.000 2.457 422 L HA 0.496 4.836 4.340 -0.001 0.000 0.266 422 L C -1.318 175.693 176.870 0.235 0.000 0.979 422 L CA -0.136 54.809 54.840 0.175 0.000 0.857 422 L CB 1.694 43.878 42.059 0.209 0.000 1.213 422 L HN 0.398 nan 8.230 nan 0.000 0.418 423 T N 4.973 119.630 114.554 0.173 0.000 2.893 423 T HA 0.409 4.759 4.350 -0.001 0.000 0.324 423 T C -0.755 174.093 174.700 0.246 0.000 1.082 423 T CA -0.100 62.135 62.100 0.224 0.000 0.983 423 T CB -0.154 68.802 68.868 0.146 0.000 1.005 423 T HN 0.235 nan 8.240 nan 0.000 0.475 424 Y N 1.632 122.007 120.300 0.126 0.000 2.620 424 Y HA 0.394 4.943 4.550 -0.001 0.000 0.330 424 Y C 1.614 177.571 175.900 0.096 0.000 1.186 424 Y CA 0.781 58.982 58.100 0.168 0.000 1.467 424 Y CB 0.332 38.886 38.460 0.156 0.000 1.262 424 Y HN 0.913 nan 8.280 nan 0.000 0.550 425 G N 2.046 110.976 108.800 0.218 0.000 2.336 425 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.194 425 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.194 425 G C 0.670 175.615 174.900 0.074 0.000 0.999 425 G CA 0.329 45.507 45.100 0.130 0.000 0.669 425 G HN 0.652 nan 8.290 nan 0.000 0.482 426 N N -1.004 117.725 118.700 0.049 0.000 2.486 426 N HA 0.174 4.914 4.740 -0.001 0.000 0.242 426 N C 1.655 177.114 175.510 -0.085 0.000 1.083 426 N CA 0.213 53.262 53.050 -0.003 0.000 0.844 426 N CB 0.129 38.623 38.487 0.012 0.000 1.527 426 N HN 0.096 nan 8.380 nan 0.000 0.462 427 R N 0.320 120.708 120.500 -0.186 0.000 2.161 427 R HA 0.134 4.474 4.340 -0.001 0.000 0.213 427 R C -0.510 175.412 176.300 -0.629 0.000 1.055 427 R CA 1.223 57.040 56.100 -0.471 0.000 0.996 427 R CB 0.037 29.916 30.300 -0.703 0.000 0.901 427 R HN 0.247 nan 8.270 nan 0.000 0.456 428 Y N -0.172 120.077 120.300 -0.085 0.000 2.490 428 Y HA 0.368 4.917 4.550 -0.001 0.000 0.346 428 Y C 0.444 176.335 175.900 -0.014 0.000 1.023 428 Y CA -0.907 57.150 58.100 -0.072 0.000 1.142 428 Y CB 1.006 39.383 38.460 -0.138 0.000 1.126 428 Y HN -0.142 nan 8.280 nan 0.000 0.647 429 K N -0.145 120.306 120.400 0.086 0.000 2.007 429 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 429 K C 1.594 178.231 176.600 0.061 0.000 1.047 429 K CA 1.123 57.450 56.287 0.066 0.000 0.937 429 K CB 0.081 32.600 32.500 0.031 0.000 0.718 429 K HN 0.296 nan 8.250 nan 0.000 0.438 430 N N 1.334 120.066 118.700 0.053 0.000 2.018 430 N HA -0.145 4.594 4.740 -0.001 0.000 0.196 430 N C 0.617 176.149 175.510 0.036 0.000 1.043 430 N CA 0.750 53.822 53.050 0.036 0.000 0.856 430 N CB -0.637 37.869 38.487 0.031 0.000 1.042 430 N HN 0.021 nan 8.380 nan 0.000 0.423 431 V N 3.384 123.332 119.914 0.057 0.000 2.678 431 V HA -0.112 4.007 4.120 -0.001 0.000 0.304 431 V C -0.180 175.927 176.094 0.022 0.000 1.086 431 V CA 0.164 62.483 62.300 0.032 0.000 1.246 431 V CB -0.023 31.815 31.823 0.025 0.000 0.861 431 V HN 0.183 nan 8.190 nan 0.000 0.491 432 K N 7.849 128.243 120.400 -0.011 0.000 2.240 432 K HA 0.460 4.780 4.320 -0.001 0.000 0.271 432 K C -0.880 175.696 176.600 -0.041 0.000 1.018 432 K CA -0.544 55.725 56.287 -0.029 0.000 0.874 432 K CB 1.669 34.137 32.500 -0.053 0.000 1.098 432 K HN 0.680 nan 8.250 nan 0.000 0.458 433 L N 5.316 126.518 121.223 -0.035 0.000 2.260 433 L HA 0.264 4.604 4.340 -0.001 0.000 0.289 433 L C -1.399 175.430 176.870 -0.068 0.000 1.057 433 L CA -1.817 52.996 54.840 -0.044 0.000 0.811 433 L CB 0.429 42.469 42.059 -0.031 0.000 1.184 433 L HN 0.459 nan 8.230 nan 0.000 0.429 434 P HA 0.163 nan 4.420 nan 0.000 0.276 434 P C -0.935 176.344 177.300 -0.035 0.000 1.261 434 P CA -0.548 62.516 63.100 -0.060 0.000 0.800 434 P CB 0.886 32.562 31.700 -0.040 0.000 1.066 435 D N -0.824 119.585 120.400 0.015 0.000 2.339 435 D HA 0.276 4.916 4.640 -0.001 0.000 0.245 435 D C 1.323 177.654 176.300 0.052 0.000 1.115 435 D CA 0.002 54.043 54.000 0.068 0.000 0.917 435 D CB 1.003 41.929 40.800 0.209 0.000 1.192 435 D HN 0.348 nan 8.370 nan 0.000 0.428 436 A N 2.709 125.525 122.820 -0.007 0.000 1.948 436 A HA -0.233 4.086 4.320 -0.001 0.000 0.220 436 A C 1.794 179.353 177.584 -0.043 0.000 1.177 436 A CA 1.412 53.397 52.037 -0.087 0.000 0.636 436 A CB -0.996 17.907 19.000 -0.162 0.000 0.815 436 A HN 0.743 nan 8.150 nan 0.000 0.449 437 Y N -0.043 120.342 120.300 0.141 0.000 2.373 437 Y HA -0.077 4.472 4.550 -0.001 0.000 0.293 437 Y C 2.387 178.387 175.900 0.166 0.000 1.129 437 Y CA 1.302 59.508 58.100 0.176 0.000 1.226 437 Y CB -0.239 38.319 38.460 0.163 0.000 1.000 437 Y HN 0.470 nan 8.280 nan 0.000 0.549 438 E N -0.719 119.648 120.200 0.279 0.000 2.107 438 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 438 E C 2.351 179.037 176.600 0.143 0.000 0.982 438 E CA 0.386 56.903 56.400 0.195 0.000 0.809 438 E CB 0.026 29.824 29.700 0.162 0.000 0.756 438 E HN 0.189 nan 8.360 nan 0.000 0.459 439 R N 0.817 121.385 120.500 0.114 0.000 2.061 439 R HA -0.070 4.270 4.340 -0.001 0.000 0.230 439 R C 2.433 178.845 176.300 0.187 0.000 1.140 439 R CA 0.954 57.111 56.100 0.094 0.000 0.940 439 R CB -0.666 29.637 30.300 0.006 0.000 0.839 439 R HN 0.224 nan 8.270 nan 0.000 0.429 440 L N 0.512 121.859 121.223 0.207 0.000 2.043 440 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 440 L C 2.469 179.665 176.870 0.544 0.000 1.075 440 L CA 1.378 56.443 54.840 0.374 0.000 0.752 440 L CB -0.466 41.752 42.059 0.264 0.000 0.891 440 L HN 0.213 nan 8.230 nan 0.000 0.432 441 I N -0.904 119.924 120.570 0.431 0.000 2.439 441 I HA -0.243 3.926 4.170 -0.001 0.000 0.251 441 I C 2.425 178.780 176.117 0.398 0.000 1.139 441 I CA 0.517 62.071 61.300 0.423 0.000 1.438 441 I CB -0.117 38.089 38.000 0.344 0.000 1.085 441 I HN 0.221 nan 8.210 nan 0.000 0.427 442 L N 0.960 122.346 121.223 0.273 0.000 2.056 442 L HA -0.202 4.138 4.340 -0.001 0.000 0.207 442 L C 2.024 179.048 176.870 0.257 0.000 1.078 442 L CA 1.938 56.899 54.840 0.202 0.000 0.749 442 L CB -0.936 41.181 42.059 0.097 0.000 0.901 442 L HN 0.173 nan 8.230 nan 0.000 0.433 443 D N -0.682 119.890 120.400 0.287 0.000 2.106 443 D HA -0.192 4.448 4.640 -0.001 0.000 0.191 443 D C 2.288 178.684 176.300 0.160 0.000 0.997 443 D CA 1.896 56.075 54.000 0.299 0.000 0.834 443 D CB -0.207 40.918 40.800 0.542 0.000 0.956 443 D HN 0.254 nan 8.370 nan 0.000 0.448 444 V N 0.683 120.616 119.914 0.032 0.000 2.324 444 V HA -0.264 3.856 4.120 -0.001 0.000 0.250 444 V C 2.297 178.198 176.094 -0.321 0.000 1.060 444 V CA 1.447 63.469 62.300 -0.463 0.000 1.042 444 V CB -0.691 30.789 31.823 -0.570 0.000 0.650 444 V HN 0.083 nan 8.190 nan 0.000 0.450 445 F N -0.513 119.402 119.950 -0.059 0.000 2.171 445 F HA -0.161 4.365 4.527 -0.001 0.000 0.300 445 F C 2.329 178.163 175.800 0.057 0.000 1.090 445 F CA 1.810 59.864 58.000 0.091 0.000 1.293 445 F CB -0.527 38.518 39.000 0.075 0.000 1.013 445 F HN 0.150 nan 8.300 nan 0.000 0.486 446 C N -0.387 119.023 119.300 0.183 0.000 2.626 446 C HA 0.385 4.844 4.460 -0.001 0.000 0.266 446 C C 1.905 176.905 174.990 0.017 0.000 1.317 446 C CA 0.503 59.591 59.018 0.117 0.000 1.716 446 C CB -1.183 26.627 27.740 0.117 0.000 1.819 446 C HN 0.766 nan 8.230 nan 0.000 0.578 447 G N 1.427 110.170 108.800 -0.095 0.000 2.179 447 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.257 447 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.257 447 G C 0.055 174.962 174.900 0.011 0.000 1.010 447 G CA 0.496 45.521 45.100 -0.124 0.000 0.736 447 G HN 0.528 nan 8.290 nan 0.000 0.513 448 S N -0.740 115.011 115.700 0.086 0.000 2.499 448 S HA 0.541 5.010 4.470 -0.001 0.000 0.279 448 S C 0.824 175.524 174.600 0.168 0.000 1.219 448 S CA -0.280 57.974 58.200 0.090 0.000 1.062 448 S CB 1.796 65.056 63.200 0.101 0.000 0.978 448 S HN 0.443 nan 8.310 nan 0.000 0.489 449 Q N 1.866 121.685 119.800 0.031 0.000 2.164 449 Q HA 0.119 4.459 4.340 -0.001 0.000 0.226 449 Q C 1.609 177.650 176.000 0.067 0.000 0.813 449 Q CA -0.101 55.699 55.803 -0.005 0.000 0.978 449 Q CB 0.188 28.733 28.738 -0.322 0.000 1.149 449 Q HN 0.829 nan 8.270 nan 0.000 0.489 450 M N -1.300 118.245 119.600 -0.092 0.000 2.358 450 M HA -0.103 4.376 4.480 -0.001 0.000 0.264 450 M C -0.041 176.130 176.300 -0.214 0.000 1.064 450 M CA 1.741 56.908 55.300 -0.221 0.000 1.093 450 M CB -0.948 31.441 32.600 -0.352 0.000 1.401 450 M HN 0.195 nan 8.290 nan 0.000 0.440 451 H N -0.627 118.469 119.070 0.044 0.000 2.524 451 H HA 0.493 5.049 4.556 -0.001 0.000 0.297 451 H C -1.208 173.723 175.328 -0.661 0.000 1.115 451 H CA -0.504 55.406 56.048 -0.229 0.000 1.027 451 H CB -0.170 29.435 29.762 -0.263 0.000 1.591 451 H HN 0.166 nan 8.280 nan 0.000 0.543 452 F N 0.003 119.974 119.950 0.035 0.000 2.578 452 F HA 0.294 4.821 4.527 -0.001 0.000 0.311 452 F C -0.292 175.452 175.800 -0.093 0.000 1.094 452 F CA -1.401 56.588 58.000 -0.018 0.000 0.923 452 F CB 1.501 40.446 39.000 -0.091 0.000 1.230 452 F HN -0.211 nan 8.300 nan 0.000 0.450 453 V N 3.268 123.193 119.914 0.020 0.000 2.479 453 V HA 0.228 4.348 4.120 -0.001 0.000 0.281 453 V C 0.545 176.570 176.094 -0.116 0.000 1.031 453 V CA -0.411 61.846 62.300 -0.072 0.000 1.038 453 V CB 0.466 32.219 31.823 -0.115 0.000 0.981 453 V HN 0.671 nan 8.190 nan 0.000 0.478 454 R N 2.957 123.398 120.500 -0.099 0.000 2.615 454 R HA 0.213 4.553 4.340 -0.001 0.000 0.270 454 R C 1.473 177.709 176.300 -0.106 0.000 1.081 454 R CA -0.010 56.025 56.100 -0.108 0.000 1.154 454 R CB 0.743 30.991 30.300 -0.086 0.000 1.063 454 R HN 0.819 nan 8.270 nan 0.000 0.519 455 S N 1.226 116.868 115.700 -0.096 0.000 2.359 455 S HA -0.188 4.281 4.470 -0.001 0.000 0.224 455 S C 1.236 175.815 174.600 -0.035 0.000 1.035 455 S CA 1.763 59.922 58.200 -0.068 0.000 1.018 455 S CB -0.263 62.904 63.200 -0.054 0.000 0.876 455 S HN 0.810 nan 8.310 nan 0.000 0.448 456 D N 1.293 121.671 120.400 -0.036 0.000 2.144 456 D HA -0.155 4.485 4.640 -0.001 0.000 0.200 456 D C 1.712 177.998 176.300 -0.024 0.000 0.978 456 D CA 0.959 54.946 54.000 -0.022 0.000 0.833 456 D CB -0.718 40.067 40.800 -0.026 0.000 0.961 456 D HN 0.494 nan 8.370 nan 0.000 0.470 457 E N -0.419 119.755 120.200 -0.043 0.000 2.110 457 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 457 E C 2.037 178.601 176.600 -0.059 0.000 0.988 457 E CA 0.347 56.715 56.400 -0.054 0.000 0.804 457 E CB -0.044 29.616 29.700 -0.066 0.000 0.745 457 E HN 0.145 nan 8.360 nan 0.000 0.458 458 L N 1.915 123.107 121.223 -0.050 0.000 1.976 458 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 458 L C 2.550 179.453 176.870 0.055 0.000 1.071 458 L CA 2.183 57.007 54.840 -0.027 0.000 0.746 458 L CB -0.665 41.393 42.059 -0.001 0.000 0.890 458 L HN 0.109 nan 8.230 nan 0.000 0.432 459 R N -1.031 119.526 120.500 0.095 0.000 2.120 459 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 459 R C 1.664 178.029 176.300 0.108 0.000 1.123 459 R CA 1.406 57.594 56.100 0.148 0.000 0.975 459 R CB -0.879 29.484 30.300 0.104 0.000 0.866 459 R HN 0.374 nan 8.270 nan 0.000 0.446 460 E N 1.409 121.632 120.200 0.038 0.000 2.150 460 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 460 E C 2.095 178.700 176.600 0.008 0.000 0.985 460 E CA 1.431 57.837 56.400 0.011 0.000 0.814 460 E CB -0.202 29.485 29.700 -0.022 0.000 0.752 460 E HN 0.551 nan 8.360 nan 0.000 0.466 461 A N -0.027 122.777 122.820 -0.027 0.000 1.929 461 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 461 A C 2.003 179.583 177.584 -0.006 0.000 1.176 461 A CA 0.806 52.798 52.037 -0.075 0.000 0.628 461 A CB -0.897 17.952 19.000 -0.251 0.000 0.816 461 A HN 0.310 nan 8.150 nan 0.000 0.444 462 W N 0.232 121.567 121.300 0.058 0.000 2.476 462 W HA -0.045 4.615 4.660 -0.001 0.000 0.281 462 W C 2.546 179.080 176.519 0.025 0.000 1.230 462 W CA 0.864 58.239 57.345 0.050 0.000 1.287 462 W CB 0.115 29.587 29.460 0.021 0.000 1.108 462 W HN 0.433 nan 8.180 nan 0.000 0.567 463 R N 0.373 121.012 120.500 0.231 0.000 2.189 463 R HA -0.055 4.284 4.340 -0.001 0.000 0.218 463 R C 1.459 177.779 176.300 0.033 0.000 1.074 463 R CA 1.488 57.650 56.100 0.103 0.000 0.991 463 R CB -0.778 29.557 30.300 0.059 0.000 0.883 463 R HN 0.224 nan 8.270 nan 0.000 0.457 464 I N -0.322 120.256 120.570 0.013 0.000 2.400 464 I HA -0.043 4.127 4.170 -0.001 0.000 0.248 464 I C 1.139 177.109 176.117 -0.245 0.000 1.109 464 I CA 0.930 62.129 61.300 -0.169 0.000 1.425 464 I CB 0.086 37.899 38.000 -0.312 0.000 1.094 464 I HN 0.074 nan 8.210 nan 0.000 0.425 465 F N -0.347 119.595 119.950 -0.013 0.000 2.721 465 F HA 0.059 4.585 4.527 -0.001 0.000 0.301 465 F C 2.350 178.165 175.800 0.025 0.000 1.096 465 F CA 0.297 58.295 58.000 -0.003 0.000 1.308 465 F CB -0.425 38.557 39.000 -0.030 0.000 1.086 465 F HN -0.139 nan 8.300 nan 0.000 0.587 466 T N 1.527 116.182 114.554 0.168 0.000 2.643 466 T HA -0.123 4.226 4.350 -0.001 0.000 0.264 466 T C -0.479 174.068 174.700 -0.256 0.000 1.045 466 T CA 1.642 63.698 62.100 -0.074 0.000 1.155 466 T CB -1.161 67.606 68.868 -0.167 0.000 0.863 466 T HN 0.034 nan 8.240 nan 0.000 0.420 467 P HA -0.064 nan 4.420 nan 0.000 0.217 467 P C 1.501 178.799 177.300 -0.004 0.000 1.148 467 P CA 0.727 63.782 63.100 -0.076 0.000 0.828 467 P CB -0.109 31.570 31.700 -0.036 0.000 0.783 468 L N -1.365 119.867 121.223 0.014 0.000 2.049 468 L HA -0.037 4.303 4.340 -0.001 0.000 0.203 468 L C 2.271 179.193 176.870 0.086 0.000 1.074 468 L CA 1.521 56.395 54.840 0.056 0.000 0.749 468 L CB -1.298 40.806 42.059 0.074 0.000 0.907 468 L HN -0.171 nan 8.230 nan 0.000 0.439 469 L N -0.770 120.512 121.223 0.098 0.000 2.013 469 L HA -0.327 4.012 4.340 -0.001 0.000 0.212 469 L C 2.579 179.550 176.870 0.168 0.000 1.073 469 L CA 1.956 56.869 54.840 0.122 0.000 0.753 469 L CB -0.947 41.197 42.059 0.142 0.000 0.890 469 L HN 0.447 nan 8.230 nan 0.000 0.432 470 H N -1.264 117.834 119.070 0.046 0.000 2.290 470 H HA -0.228 4.327 4.556 -0.001 0.000 0.298 470 H C 2.429 177.769 175.328 0.019 0.000 1.087 470 H CA 1.203 57.263 56.048 0.020 0.000 1.291 470 H CB 0.051 29.822 29.762 0.015 0.000 1.369 470 H HN 0.357 nan 8.280 nan 0.000 0.492 471 Q N 0.808 120.709 119.800 0.168 0.000 2.096 471 Q HA -0.197 4.142 4.340 -0.001 0.000 0.208 471 Q C 2.426 178.468 176.000 0.069 0.000 0.993 471 Q CA 1.555 57.414 55.803 0.093 0.000 0.862 471 Q CB -0.181 28.600 28.738 0.072 0.000 0.915 471 Q HN 0.528 nan 8.270 nan 0.000 0.416 472 I N 0.567 121.181 120.570 0.072 0.000 2.454 472 I HA -0.239 3.930 4.170 -0.001 0.000 0.254 472 I C 2.100 178.243 176.117 0.043 0.000 1.156 472 I CA 1.004 62.336 61.300 0.053 0.000 1.433 472 I CB -0.152 37.879 38.000 0.051 0.000 1.082 472 I HN 0.208 nan 8.210 nan 0.000 0.432 473 E N 0.296 120.527 120.200 0.052 0.000 2.274 473 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 473 E C 1.864 178.471 176.600 0.011 0.000 0.996 473 E CA 0.899 57.316 56.400 0.028 0.000 0.840 473 E CB 0.135 29.853 29.700 0.029 0.000 0.772 473 E HN 0.425 nan 8.360 nan 0.000 0.491 474 L N -0.862 120.373 121.223 0.019 0.000 2.693 474 L HA 0.172 4.511 4.340 -0.001 0.000 0.235 474 L C 0.990 177.868 176.870 0.013 0.000 1.127 474 L CA 0.595 55.439 54.840 0.008 0.000 0.914 474 L CB 0.553 42.615 42.059 0.005 0.000 1.193 474 L HN -0.160 nan 8.230 nan 0.000 0.502 475 E N -0.099 120.113 120.200 0.020 0.000 2.676 475 E HA 0.031 4.380 4.350 -0.001 0.000 0.225 475 E C -0.061 176.551 176.600 0.020 0.000 0.944 475 E CA -0.086 56.326 56.400 0.020 0.000 1.156 475 E CB 0.593 30.308 29.700 0.024 0.000 1.117 475 E HN 0.373 nan 8.360 nan 0.000 0.523 476 K N 2.320 122.732 120.400 0.020 0.000 3.071 476 K HA -0.117 4.202 4.320 -0.001 0.000 0.262 476 K C -2.397 174.218 176.600 0.025 0.000 0.977 476 K CA 0.174 56.474 56.287 0.021 0.000 0.721 476 K CB -0.855 31.655 32.500 0.017 0.000 1.293 476 K HN 0.080 nan 8.250 nan 0.000 0.475 477 P HA -0.068 nan 4.420 nan 0.000 0.264 477 P C -0.555 176.766 177.300 0.035 0.000 1.236 477 P CA 0.382 63.502 63.100 0.033 0.000 0.811 477 P CB 0.756 32.478 31.700 0.038 0.000 0.840 478 K N 5.825 126.245 120.400 0.033 0.000 2.447 478 K HA 0.167 4.487 4.320 -0.001 0.000 0.281 478 K C -2.134 174.493 176.600 0.044 0.000 1.031 478 K CA -1.227 55.081 56.287 0.034 0.000 1.019 478 K CB -0.267 32.251 32.500 0.029 0.000 0.918 478 K HN 0.225 nan 8.250 nan 0.000 0.476 479 P HA 0.009 nan 4.420 nan 0.000 0.272 479 P C -0.409 176.934 177.300 0.072 0.000 1.248 479 P CA -0.137 63.005 63.100 0.069 0.000 0.799 479 P CB 0.413 32.151 31.700 0.064 0.000 0.997 480 I N 2.620 123.253 120.570 0.105 0.000 2.291 480 I HA 0.172 4.342 4.170 -0.001 0.000 0.292 480 I C -1.903 174.284 176.117 0.116 0.000 1.064 480 I CA -2.313 59.046 61.300 0.099 0.000 1.269 480 I CB 0.963 39.023 38.000 0.099 0.000 1.418 480 I HN 0.174 nan 8.210 nan 0.000 0.485 481 P HA -0.031 nan 4.420 nan 0.000 0.265 481 P C -1.422 175.938 177.300 0.100 0.000 1.187 481 P CA 0.477 63.593 63.100 0.026 0.000 0.766 481 P CB 0.210 31.920 31.700 0.017 0.000 0.820 482 Y N 0.984 121.282 120.300 -0.002 0.000 2.480 482 Y HA 0.462 5.011 4.550 -0.001 0.000 0.329 482 Y C -1.006 174.918 175.900 0.040 0.000 1.127 482 Y CA -1.612 56.470 58.100 -0.029 0.000 1.037 482 Y CB 0.567 38.943 38.460 -0.140 0.000 1.320 482 Y HN 0.119 nan 8.280 nan 0.000 0.446 483 I N 4.502 125.191 120.570 0.199 0.000 2.533 483 I HA -0.027 4.143 4.170 -0.001 0.000 0.284 483 I C 0.209 176.480 176.117 0.256 0.000 1.109 483 I CA -0.291 61.113 61.300 0.173 0.000 1.412 483 I CB 0.255 38.338 38.000 0.139 0.000 1.396 483 I HN 0.849 nan 8.210 nan 0.000 0.543 484 Y N 6.633 127.000 120.300 0.112 0.000 2.813 484 Y HA 0.094 4.644 4.550 -0.000 0.000 0.394 484 Y C 1.113 177.054 175.900 0.067 0.000 1.407 484 Y CA 1.249 59.397 58.100 0.080 0.000 1.878 484 Y CB -0.478 38.034 38.460 0.086 0.000 1.310 484 Y HN 0.822 nan 8.280 nan 0.000 0.470 485 G N 1.846 110.739 108.800 0.155 0.000 3.134 485 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.195 485 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.195 485 G C 0.415 175.354 174.900 0.064 0.000 1.054 485 G CA -0.136 45.049 45.100 0.142 0.000 0.828 485 G HN 0.832 nan 8.290 nan 0.000 0.462 486 S N 0.437 116.182 115.700 0.076 0.000 2.658 486 S HA 0.380 4.850 4.470 -0.001 0.000 0.249 486 S C 1.079 175.622 174.600 -0.096 0.000 1.363 486 S CA 0.490 58.691 58.200 0.002 0.000 0.964 486 S CB 0.702 63.908 63.200 0.011 0.000 0.973 486 S HN 0.417 nan 8.310 nan 0.000 0.588 487 R N 0.422 120.835 120.500 -0.146 0.000 2.310 487 R HA 0.343 4.682 4.340 -0.001 0.000 0.202 487 R C 1.147 177.220 176.300 -0.378 0.000 0.933 487 R CA 0.462 56.451 56.100 -0.186 0.000 1.054 487 R CB -0.277 29.944 30.300 -0.133 0.000 0.985 487 R HN 0.897 nan 8.270 nan 0.000 0.489 488 G N 0.707 109.134 108.800 -0.622 0.000 2.297 488 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.209 488 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.209 488 G C -2.903 171.530 174.900 -0.778 0.000 1.267 488 G CA -1.205 43.107 45.100 -1.315 0.000 1.127 488 G HN -0.085 nan 8.290 nan 0.000 0.498 489 P HA 0.433 nan 4.420 nan 0.000 0.285 489 P C 0.825 178.030 177.300 -0.159 0.000 1.259 489 P CA 0.102 63.033 63.100 -0.281 0.000 0.794 489 P CB 1.349 32.945 31.700 -0.173 0.000 0.940 490 T N 1.139 115.648 114.554 -0.074 0.000 2.759 490 T HA -0.179 4.171 4.350 -0.001 0.000 0.269 490 T C 1.305 176.001 174.700 -0.007 0.000 1.042 490 T CA 1.628 63.708 62.100 -0.034 0.000 1.140 490 T CB -0.436 68.430 68.868 -0.005 0.000 0.864 490 T HN 0.521 nan 8.240 nan 0.000 0.455 491 E N 1.259 121.462 120.200 0.005 0.000 2.097 491 E HA -0.125 4.225 4.350 -0.001 0.000 0.196 491 E C 2.362 178.990 176.600 0.046 0.000 1.000 491 E CA 1.260 57.680 56.400 0.032 0.000 0.804 491 E CB -0.494 29.232 29.700 0.043 0.000 0.740 491 E HN 0.522 nan 8.360 nan 0.000 0.454 492 A N 1.185 124.037 122.820 0.052 0.000 1.908 492 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 492 A C 1.706 179.318 177.584 0.047 0.000 1.181 492 A CA 1.988 54.081 52.037 0.093 0.000 0.627 492 A CB -0.514 18.608 19.000 0.203 0.000 0.818 492 A HN 0.132 nan 8.150 nan 0.000 0.445 493 D N -0.417 119.997 120.400 0.024 0.000 2.183 493 D HA -0.086 4.554 4.640 -0.001 0.000 0.203 493 D C 1.907 178.251 176.300 0.073 0.000 0.969 493 D CA 1.234 55.254 54.000 0.034 0.000 0.842 493 D CB -0.319 40.490 40.800 0.015 0.000 0.957 493 D HN 0.681 nan 8.370 nan 0.000 0.484 494 E N 0.388 120.624 120.200 0.060 0.000 2.152 494 E HA -0.059 4.290 4.350 -0.001 0.000 0.192 494 E C 2.203 178.845 176.600 0.071 0.000 0.983 494 E CA 0.076 56.516 56.400 0.067 0.000 0.818 494 E CB 0.089 29.821 29.700 0.054 0.000 0.758 494 E HN 0.237 nan 8.360 nan 0.000 0.467 495 L N 0.587 121.848 121.223 0.063 0.000 2.093 495 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 495 L C 2.290 179.199 176.870 0.065 0.000 1.085 495 L CA 1.038 55.914 54.840 0.060 0.000 0.755 495 L CB -0.055 42.033 42.059 0.048 0.000 0.904 495 L HN 0.241 nan 8.230 nan 0.000 0.435 496 M N -0.360 119.279 119.600 0.066 0.000 2.077 496 M HA -0.267 4.213 4.480 -0.001 0.000 0.261 496 M C 2.301 178.715 176.300 0.190 0.000 1.070 496 M CA 1.864 57.218 55.300 0.090 0.000 1.125 496 M CB -0.540 32.076 32.600 0.027 0.000 1.339 496 M HN 0.135 nan 8.290 nan 0.000 0.409 497 K N 1.013 121.533 120.400 0.201 0.000 2.074 497 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 497 K C 2.176 178.842 176.600 0.109 0.000 1.048 497 K CA 1.732 58.114 56.287 0.159 0.000 0.926 497 K CB -0.262 32.313 32.500 0.126 0.000 0.713 497 K HN 0.224 nan 8.250 nan 0.000 0.444 498 R N 1.038 121.596 120.500 0.097 0.000 2.152 498 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 498 R C 1.819 178.176 176.300 0.095 0.000 1.117 498 R CA 1.760 57.910 56.100 0.084 0.000 0.981 498 R CB -0.246 30.099 30.300 0.075 0.000 0.870 498 R HN 0.288 nan 8.270 nan 0.000 0.451 499 V N -3.704 116.276 119.914 0.110 0.000 3.406 499 V HA 0.416 4.535 4.120 -0.001 0.000 0.263 499 V C 1.309 177.476 176.094 0.122 0.000 1.172 499 V CA 0.892 63.271 62.300 0.132 0.000 1.140 499 V CB 0.585 32.485 31.823 0.127 0.000 0.784 499 V HN 0.477 nan 8.190 nan 0.000 0.467 500 G N -0.142 108.723 108.800 0.108 0.000 2.813 500 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.194 500 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.194 500 G C -0.127 174.814 174.900 0.067 0.000 1.010 500 G CA -0.032 45.117 45.100 0.083 0.000 0.771 500 G HN 0.487 nan 8.290 nan 0.000 0.485 501 F N 4.549 124.484 119.950 -0.024 0.000 2.494 501 F HA 0.566 5.092 4.527 -0.001 0.000 0.369 501 F C 0.684 176.493 175.800 0.016 0.000 1.098 501 F CA -0.379 57.602 58.000 -0.032 0.000 1.154 501 F CB 0.478 39.446 39.000 -0.053 0.000 1.103 501 F HN 0.298 nan 8.300 nan 0.000 0.549 502 Q N 6.453 125.815 119.800 -0.731 0.000 2.307 502 Q HA 0.309 4.649 4.340 -0.001 0.000 0.262 502 Q C -1.612 173.949 176.000 -0.732 0.000 0.961 502 Q CA -0.934 54.544 55.803 -0.542 0.000 0.882 502 Q CB 2.077 30.668 28.738 -0.246 0.000 1.264 502 Q HN 0.738 nan 8.270 nan 0.000 0.446 503 Y N 1.432 121.435 120.300 -0.495 0.000 2.420 503 Y HA 0.270 4.820 4.550 -0.001 0.000 0.334 503 Y C 0.225 176.062 175.900 -0.104 0.000 1.094 503 Y CA -0.560 57.394 58.100 -0.245 0.000 1.126 503 Y CB 1.691 40.167 38.460 0.026 0.000 1.217 503 Y HN 0.765 nan 8.280 nan 0.000 0.462 504 E N 2.262 122.055 120.200 -0.680 0.000 2.444 504 E HA 0.182 4.532 4.350 -0.001 0.000 0.209 504 E C 0.959 177.179 176.600 -0.633 0.000 0.806 504 E CA 0.521 56.631 56.400 -0.483 0.000 1.240 504 E CB 0.956 30.500 29.700 -0.260 0.000 1.238 504 E HN 1.029 nan 8.360 nan 0.000 0.591 505 G N 2.225 110.398 108.800 -1.044 0.000 2.159 505 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.256 505 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.256 505 G C 1.157 175.947 174.900 -0.184 0.000 0.977 505 G CA 1.180 45.946 45.100 -0.555 0.000 0.652 505 G HN 0.387 nan 8.290 nan 0.000 0.531 506 T N -3.239 111.222 114.554 -0.155 0.000 3.035 506 T HA 0.195 4.545 4.350 -0.001 0.000 0.259 506 T C 1.219 175.954 174.700 0.058 0.000 1.078 506 T CA 0.806 62.880 62.100 -0.044 0.000 1.132 506 T CB 0.143 68.981 68.868 -0.050 0.000 0.900 506 T HN 0.813 nan 8.240 nan 0.000 0.480 507 Y N 3.312 123.586 120.300 -0.043 0.000 2.729 507 Y HA 0.320 4.870 4.550 -0.000 0.000 0.331 507 Y C 0.042 175.983 175.900 0.067 0.000 1.208 507 Y CA -0.864 57.254 58.100 0.031 0.000 1.521 507 Y CB -0.080 38.425 38.460 0.075 0.000 1.233 507 Y HN 0.135 nan 8.280 nan 0.000 0.539 508 K N 6.144 126.382 120.400 -0.271 0.000 2.323 508 K HA 0.275 4.594 4.320 -0.001 0.000 0.259 508 K C -1.676 174.665 176.600 -0.433 0.000 0.947 508 K CA -0.561 55.551 56.287 -0.291 0.000 0.819 508 K CB 1.298 33.715 32.500 -0.139 0.000 1.109 508 K HN 0.690 nan 8.250 nan 0.000 0.429 509 W N 4.166 125.139 121.300 -0.545 0.000 2.785 509 W HA 0.508 5.168 4.660 -0.001 0.000 0.333 509 W C -1.408 174.976 176.519 -0.226 0.000 1.062 509 W CA -0.708 56.375 57.345 -0.437 0.000 1.233 509 W CB 1.356 30.525 29.460 -0.485 0.000 1.413 509 W HN 0.250 nan 8.180 nan 0.000 0.489 510 V N 4.046 123.267 119.914 -1.155 0.000 2.482 510 V HA 0.442 4.562 4.120 -0.001 0.000 0.295 510 V C -0.155 175.074 176.094 -1.442 0.000 1.026 510 V CA -1.086 60.605 62.300 -1.015 0.000 0.856 510 V CB 0.785 32.298 31.823 -0.516 0.000 1.001 510 V HN 0.686 nan 8.190 nan 0.000 0.424 511 N N 4.936 122.790 118.700 -1.411 0.000 2.267 511 N HA 0.428 5.168 4.740 -0.001 0.000 0.226 511 N C -2.137 173.108 175.510 -0.443 0.000 1.314 511 N CA -0.436 52.067 53.050 -0.912 0.000 0.887 511 N CB 0.287 38.516 38.487 -0.429 0.000 1.120 511 N HN 0.675 nan 8.380 nan 0.000 0.440 512 P HA 0.474 nan 4.420 nan 0.000 0.307 512 P C -1.254 176.001 177.300 -0.076 0.000 1.307 512 P CA -0.245 62.786 63.100 -0.115 0.000 0.814 512 P CB 1.089 32.767 31.700 -0.038 0.000 1.311 513 H N -0.900 118.127 119.070 -0.071 0.000 3.064 513 H HA 0.258 4.814 4.556 -0.001 0.000 0.352 513 H C -0.770 174.533 175.328 -0.043 0.000 1.260 513 H CA -0.771 55.244 56.048 -0.055 0.000 1.160 513 H CB 1.464 31.186 29.762 -0.066 0.000 1.879 513 H HN 0.331 nan 8.280 nan 0.000 0.544 514 K N 2.152 122.629 120.400 0.128 0.000 3.490 514 K HA -0.172 4.148 4.320 -0.001 0.000 0.273 514 K C -0.067 176.538 176.600 0.009 0.000 0.916 514 K CA 0.301 56.598 56.287 0.018 0.000 0.718 514 K CB -1.124 31.333 32.500 -0.072 0.000 1.477 514 K HN 0.338 nan 8.250 nan 0.000 0.452 515 L N 0.000 121.235 121.223 0.020 0.000 2.949 515 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 515 L CA 0.000 54.846 54.840 0.009 0.000 0.813 515 L CB 0.000 42.065 42.059 0.010 0.000 0.961 515 L HN 0.000 nan 8.230 nan 0.000 0.502