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 1me6_1_B DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNIMLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVP FLPFYVTLcN DATA SEQUENCE NSKLPTFEFT SENGKYTLEP EYYLQHIEDV GPGLcMLNII GLDFPVPTFI DATA SEQUENCE LGDPFMRKYF TVFDYDNHSV GIALAKKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 1 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 2 S N 1.638 117.329 115.700 -0.015 0.000 2.528 2 S HA 0.077 4.547 4.470 -0.000 0.000 0.219 2 S C 0.609 175.211 174.600 0.003 0.000 0.985 2 S CA 0.101 58.298 58.200 -0.005 0.000 0.914 2 S CB -0.339 62.861 63.200 -0.000 0.000 0.776 2 S HN 0.898 nan 8.310 nan 0.000 0.526 3 N N 3.127 121.832 118.700 0.007 0.000 2.530 3 N HA 0.245 4.985 4.740 -0.000 0.000 0.277 3 N C -0.976 174.543 175.510 0.015 0.000 1.168 3 N CA -0.599 52.464 53.050 0.020 0.000 0.979 3 N CB 0.273 38.786 38.487 0.042 0.000 1.141 3 N HN 0.156 nan 8.380 nan 0.000 0.459 4 D N 0.398 120.808 120.400 0.018 0.000 2.280 4 D HA 0.079 4.719 4.640 -0.000 0.000 0.243 4 D C -0.880 175.445 176.300 0.042 0.000 1.129 4 D CA -0.474 53.539 54.000 0.022 0.000 0.848 4 D CB 0.439 41.247 40.800 0.013 0.000 1.107 4 D HN 0.354 nan 8.370 nan 0.000 0.471 5 N N 2.811 121.549 118.700 0.064 0.000 2.434 5 N HA 0.233 4.973 4.740 -0.000 0.000 0.272 5 N C -0.440 175.228 175.510 0.263 0.000 1.040 5 N CA -0.462 52.674 53.050 0.143 0.000 0.956 5 N CB 1.558 40.031 38.487 -0.024 0.000 1.108 5 N HN 0.385 nan 8.380 nan 0.000 0.481 6 I N 1.595 122.324 120.570 0.265 0.000 2.321 6 I HA 0.050 4.220 4.170 -0.000 0.000 0.291 6 I C 0.652 176.891 176.117 0.205 0.000 0.998 6 I CA -0.622 60.795 61.300 0.196 0.000 1.227 6 I CB 1.018 39.066 38.000 0.080 0.000 1.368 6 I HN 0.403 nan 8.210 nan 0.000 0.466 7 E N 6.768 127.024 120.200 0.092 0.000 2.376 7 E HA 0.252 4.602 4.350 -0.000 0.000 0.266 7 E C -1.316 175.202 176.600 -0.137 0.000 1.009 7 E CA 0.328 56.579 56.400 -0.249 0.000 0.902 7 E CB 0.409 30.033 29.700 -0.126 0.000 0.972 7 E HN 0.456 nan 8.360 nan 0.000 0.439 8 L N 4.737 125.819 121.223 -0.236 0.000 2.322 8 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 8 L C -0.579 176.277 176.870 -0.024 0.000 1.014 8 L CA -1.265 53.555 54.840 -0.034 0.000 0.815 8 L CB 1.754 43.763 42.059 -0.083 0.000 1.247 8 L HN 0.390 nan 8.230 nan 0.000 0.421 9 V N 2.205 122.182 119.914 0.103 0.000 2.581 9 V HA 0.357 4.477 4.120 -0.000 0.000 0.303 9 V C -0.846 175.334 176.094 0.142 0.000 1.041 9 V CA -0.357 62.005 62.300 0.104 0.000 0.907 9 V CB 2.390 34.294 31.823 0.134 0.000 0.994 9 V HN 0.856 nan 8.190 nan 0.000 0.442 10 D N 3.898 124.362 120.400 0.107 0.000 2.225 10 D HA 0.311 4.951 4.640 -0.000 0.000 0.249 10 D C -1.065 175.313 176.300 0.130 0.000 1.052 10 D CA -0.285 53.776 54.000 0.102 0.000 0.909 10 D CB 1.291 42.130 40.800 0.066 0.000 1.186 10 D HN 0.404 nan 8.370 nan 0.000 0.431 11 F N 3.910 123.807 119.950 -0.088 0.000 2.359 11 F HA 0.256 4.783 4.527 -0.000 0.000 0.370 11 F C -0.282 175.436 175.800 -0.138 0.000 1.077 11 F CA -0.548 57.399 58.000 -0.088 0.000 1.136 11 F CB 0.303 39.218 39.000 -0.143 0.000 1.387 11 F HN 0.377 nan 8.300 nan 0.000 0.468 12 Q N 3.341 122.622 119.800 -0.864 0.000 2.461 12 Q HA -0.339 4.001 4.340 -0.000 0.000 0.273 12 Q C 0.165 175.803 176.000 -0.603 0.000 1.163 12 Q CA 1.149 56.346 55.803 -1.010 0.000 0.929 12 Q CB -1.794 26.275 28.738 -1.115 0.000 1.334 12 Q HN 0.905 nan 8.270 nan 0.000 0.499 13 N N -1.154 117.327 118.700 -0.364 0.000 2.708 13 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 13 N C 0.508 175.964 175.510 -0.089 0.000 1.097 13 N CA 1.377 54.336 53.050 -0.152 0.000 0.710 13 N CB -0.552 37.862 38.487 -0.122 0.000 1.032 13 N HN 0.458 nan 8.380 nan 0.000 0.551 14 I N -2.616 117.902 120.570 -0.086 0.000 3.366 14 I HA 0.242 4.412 4.170 -0.000 0.000 0.267 14 I C 0.961 177.096 176.117 0.030 0.000 1.149 14 I CA 0.643 61.944 61.300 0.002 0.000 1.436 14 I CB -0.270 37.769 38.000 0.066 0.000 1.379 14 I HN 0.167 nan 8.210 nan 0.000 0.460 15 M N 0.687 120.300 119.600 0.021 0.000 2.664 15 M HA 0.576 5.056 4.480 -0.000 0.000 0.279 15 M C -1.853 174.316 176.300 -0.220 0.000 1.275 15 M CA -0.881 54.337 55.300 -0.136 0.000 0.829 15 M CB 2.505 34.982 32.600 -0.205 0.000 1.727 15 M HN 0.085 nan 8.290 nan 0.000 0.459 16 F N -0.056 119.663 119.950 -0.385 0.000 2.613 16 F HA 0.875 5.402 4.527 -0.000 0.000 0.314 16 F C -2.180 173.360 175.800 -0.434 0.000 1.075 16 F CA -1.007 56.763 58.000 -0.383 0.000 0.945 16 F CB 1.048 39.946 39.000 -0.171 0.000 1.310 16 F HN 0.507 nan 8.300 nan 0.000 0.467 17 Y N 0.440 120.878 120.300 0.229 0.000 2.570 17 Y HA 0.834 5.384 4.550 -0.000 0.000 0.345 17 Y C 0.252 176.299 175.900 0.246 0.000 1.014 17 Y CA -1.795 56.386 58.100 0.134 0.000 1.063 17 Y CB 2.322 40.837 38.460 0.092 0.000 1.272 17 Y HN 1.021 nan 8.280 nan 0.000 0.477 18 G N 0.626 109.661 108.800 0.391 0.000 2.638 18 G HA2 0.539 4.499 3.960 -0.000 0.000 0.302 18 G HA3 0.539 4.499 3.960 -0.000 0.000 0.302 18 G C -1.877 173.186 174.900 0.272 0.000 1.365 18 G CA -0.768 44.508 45.100 0.293 0.000 0.987 18 G HN 0.458 nan 8.290 nan 0.000 0.495 19 D N -0.044 120.476 120.400 0.201 0.000 2.163 19 D HA 0.718 5.358 4.640 -0.000 0.000 0.248 19 D C 0.117 176.548 176.300 0.218 0.000 1.035 19 D CA 0.293 54.417 54.000 0.207 0.000 0.872 19 D CB 1.971 42.821 40.800 0.083 0.000 1.183 19 D HN 0.670 nan 8.370 nan 0.000 0.445 20 A N 1.552 124.578 122.820 0.344 0.000 2.574 20 A HA 0.567 4.887 4.320 -0.000 0.000 0.297 20 A C -1.241 176.541 177.584 0.331 0.000 1.062 20 A CA -0.949 51.225 52.037 0.228 0.000 0.686 20 A CB 1.415 20.432 19.000 0.027 0.000 1.285 20 A HN 0.425 nan 8.150 nan 0.000 0.403 21 E N 1.085 121.388 120.200 0.171 0.000 2.222 21 E HA 0.680 5.030 4.350 -0.000 0.000 0.272 21 E C -0.830 175.868 176.600 0.163 0.000 0.982 21 E CA -0.772 55.730 56.400 0.170 0.000 0.842 21 E CB 1.605 31.340 29.700 0.059 0.000 1.144 21 E HN 0.331 nan 8.360 nan 0.000 0.397 22 V N 0.025 120.080 119.914 0.236 0.000 2.914 22 V HA 0.764 4.884 4.120 -0.000 0.000 0.314 22 V C 0.322 176.503 176.094 0.146 0.000 1.084 22 V CA 0.117 62.443 62.300 0.044 0.000 0.963 22 V CB 1.453 33.109 31.823 -0.278 0.000 1.025 22 V HN 1.040 nan 8.190 nan 0.000 0.432 23 G N 2.399 111.286 108.800 0.144 0.000 2.712 23 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 23 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 23 G C 0.148 175.177 174.900 0.215 0.000 1.321 23 G CA 0.158 45.444 45.100 0.309 0.000 0.813 23 G HN 0.764 nan 8.290 nan 0.000 0.599 24 D N 0.108 120.640 120.400 0.219 0.000 2.117 24 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 24 D C 2.159 178.534 176.300 0.124 0.000 0.987 24 D CA 1.263 55.355 54.000 0.154 0.000 0.829 24 D CB -0.083 40.808 40.800 0.151 0.000 0.961 24 D HN 0.471 nan 8.370 nan 0.000 0.460 25 N N 0.717 119.500 118.700 0.139 0.000 2.334 25 N HA -0.245 4.495 4.740 -0.000 0.000 0.187 25 N C 1.029 176.586 175.510 0.078 0.000 1.016 25 N CA 1.563 54.675 53.050 0.102 0.000 0.879 25 N CB -0.013 38.540 38.487 0.110 0.000 0.965 25 N HN 0.365 nan 8.380 nan 0.000 0.438 26 Q N -0.264 119.591 119.800 0.091 0.000 2.430 26 Q HA -0.198 4.142 4.340 -0.000 0.000 0.226 26 Q C -1.221 174.794 176.000 0.024 0.000 0.681 26 Q CA 0.408 56.246 55.803 0.058 0.000 1.295 26 Q CB -1.934 26.827 28.738 0.038 0.000 1.294 26 Q HN 0.643 nan 8.270 nan 0.000 0.805 27 Q N 2.874 122.698 119.800 0.040 0.000 2.618 27 Q HA 0.029 4.369 4.340 -0.000 0.000 0.344 27 Q C -2.062 173.733 176.000 -0.341 0.000 1.073 27 Q CA 0.478 56.228 55.803 -0.088 0.000 1.105 27 Q CB 0.212 29.002 28.738 0.087 0.000 1.028 27 Q HN 0.324 nan 8.270 nan 0.000 0.397 28 P HA 0.299 nan 4.420 nan 0.000 0.276 28 P C -0.939 175.692 177.300 -1.116 0.000 1.244 28 P CA -0.077 62.708 63.100 -0.525 0.000 0.801 28 P CB 0.769 32.306 31.700 -0.273 0.000 1.006 29 F N -1.956 117.871 119.950 -0.204 0.000 2.703 29 F HA 0.264 4.791 4.527 -0.000 0.000 0.308 29 F C -0.010 175.503 175.800 -0.478 0.000 1.126 29 F CA -0.415 57.302 58.000 -0.472 0.000 0.959 29 F CB 1.387 39.962 39.000 -0.708 0.000 1.297 29 F HN 0.036 nan 8.300 nan 0.000 0.441 30 T N 2.464 116.793 114.554 -0.375 0.000 2.795 30 T HA 0.692 5.042 4.350 -0.000 0.000 0.282 30 T C -1.074 173.428 174.700 -0.330 0.000 0.980 30 T CA -0.229 61.724 62.100 -0.245 0.000 1.012 30 T CB 0.442 69.140 68.868 -0.284 0.000 0.936 30 T HN 0.252 nan 8.240 nan 0.000 0.457 31 F N 1.329 121.269 119.950 -0.016 0.000 2.598 31 F HA 0.617 5.144 4.527 0.000 0.000 0.327 31 F C 0.101 175.874 175.800 -0.044 0.000 1.057 31 F CA -1.285 56.672 58.000 -0.072 0.000 0.957 31 F CB 1.377 40.314 39.000 -0.106 0.000 1.278 31 F HN 0.320 nan 8.300 nan 0.000 0.484 32 I N 3.103 123.694 120.570 0.034 0.000 2.330 32 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 32 I C -0.935 175.101 176.117 -0.137 0.000 1.001 32 I CA -0.514 60.689 61.300 -0.161 0.000 1.193 32 I CB 1.047 38.755 38.000 -0.485 0.000 1.345 32 I HN 0.283 nan 8.210 nan 0.000 0.461 33 L N 6.237 127.404 121.223 -0.093 0.000 2.401 33 L HA 0.201 4.541 4.340 -0.000 0.000 0.283 33 L C -0.180 176.655 176.870 -0.059 0.000 1.151 33 L CA -0.165 54.679 54.840 0.006 0.000 0.942 33 L CB -0.265 41.981 42.059 0.311 0.000 1.283 33 L HN 0.504 nan 8.230 nan 0.000 0.442 34 D N 1.368 121.718 120.400 -0.083 0.000 2.347 34 D HA 0.105 4.745 4.640 -0.000 0.000 0.235 34 D C 1.285 177.614 176.300 0.049 0.000 1.149 34 D CA -0.287 53.684 54.000 -0.048 0.000 0.850 34 D CB 1.390 42.163 40.800 -0.046 0.000 1.061 34 D HN 0.503 nan 8.370 nan 0.000 0.487 35 T N -0.101 114.496 114.554 0.071 0.000 3.113 35 T HA 0.124 4.474 4.350 -0.000 0.000 0.256 35 T C 1.624 176.540 174.700 0.360 0.000 1.131 35 T CA 0.160 62.380 62.100 0.199 0.000 1.074 35 T CB 0.237 69.112 68.868 0.011 0.000 0.944 35 T HN 0.310 nan 8.240 nan 0.000 0.516 36 G N 1.190 110.161 108.800 0.286 0.000 3.042 36 G HA2 0.376 4.336 3.960 -0.000 0.000 0.212 36 G HA3 0.376 4.336 3.960 -0.000 0.000 0.212 36 G C 0.351 175.482 174.900 0.386 0.000 1.166 36 G CA 0.133 45.487 45.100 0.424 0.000 0.767 36 G HN 0.753 nan 8.290 nan 0.000 0.546 37 S N -2.082 113.775 115.700 0.263 0.000 2.588 37 S HA 0.678 5.148 4.470 -0.000 0.000 0.275 37 S C -0.298 174.404 174.600 0.169 0.000 1.130 37 S CA -0.127 58.214 58.200 0.234 0.000 0.855 37 S CB 2.020 65.466 63.200 0.411 0.000 1.116 37 S HN 0.585 nan 8.310 nan 0.000 0.472 38 A N 1.522 124.422 122.820 0.133 0.000 2.793 38 A HA 0.620 4.940 4.320 -0.000 0.000 0.301 38 A C -0.335 177.345 177.584 0.159 0.000 1.172 38 A CA -0.544 51.572 52.037 0.132 0.000 0.973 38 A CB -0.988 18.071 19.000 0.097 0.000 1.164 38 A HN 0.739 nan 8.150 nan 0.000 0.542 39 N N -0.683 118.134 118.700 0.195 0.000 2.235 39 N HA 0.571 5.311 4.740 -0.000 0.000 0.293 39 N C -1.342 174.319 175.510 0.252 0.000 1.083 39 N CA -0.458 52.738 53.050 0.243 0.000 0.801 39 N CB 2.315 40.949 38.487 0.245 0.000 1.559 39 N HN 0.201 nan 8.380 nan 0.000 0.472 40 L N 2.995 124.378 121.223 0.266 0.000 2.287 40 L HA 0.701 5.041 4.340 -0.000 0.000 0.287 40 L C -1.391 175.676 176.870 0.328 0.000 1.022 40 L CA -0.584 54.349 54.840 0.154 0.000 0.814 40 L CB 0.230 42.322 42.059 0.055 0.000 1.217 40 L HN 0.617 nan 8.230 nan 0.000 0.420 41 W N 5.254 126.652 121.300 0.164 0.000 2.915 41 W HA 0.757 5.417 4.660 -0.000 0.000 0.337 41 W C -2.124 174.471 176.519 0.126 0.000 1.102 41 W CA -1.222 56.214 57.345 0.152 0.000 1.224 41 W CB 1.000 30.500 29.460 0.066 0.000 1.416 41 W HN 0.546 nan 8.180 nan 0.000 0.503 42 V N 4.522 124.657 119.914 0.367 0.000 2.823 42 V HA 0.534 4.654 4.120 -0.000 0.000 0.312 42 V C -2.090 174.151 176.094 0.245 0.000 1.072 42 V CA -2.659 59.632 62.300 -0.015 0.000 0.937 42 V CB 2.918 34.385 31.823 -0.592 0.000 1.013 42 V HN 0.358 nan 8.190 nan 0.000 0.430 43 P HA 0.117 nan 4.420 nan 0.000 0.270 43 P C -0.260 177.220 177.300 0.302 0.000 1.242 43 P CA 0.439 63.738 63.100 0.332 0.000 0.768 43 P CB 1.052 32.992 31.700 0.400 0.000 0.820 44 S N 2.488 118.355 115.700 0.279 0.000 2.593 44 S HA 0.088 4.558 4.470 -0.000 0.000 0.269 44 S C 1.625 176.355 174.600 0.215 0.000 1.334 44 S CA -0.600 57.767 58.200 0.279 0.000 1.015 44 S CB 0.272 63.637 63.200 0.275 0.000 0.912 44 S HN 0.318 nan 8.310 nan 0.000 0.541 45 V N 2.062 122.071 119.914 0.158 0.000 3.217 45 V HA 0.114 4.234 4.120 -0.000 0.000 0.264 45 V C 1.582 177.729 176.094 0.088 0.000 1.135 45 V CA 1.099 63.461 62.300 0.103 0.000 1.142 45 V CB -0.900 30.948 31.823 0.042 0.000 0.754 45 V HN 0.818 nan 8.190 nan 0.000 0.484 46 K N -0.004 120.466 120.400 0.117 0.000 2.459 46 K HA 0.167 4.487 4.320 -0.000 0.000 0.193 46 K C 0.901 177.565 176.600 0.107 0.000 1.030 46 K CA 0.481 56.830 56.287 0.103 0.000 1.026 46 K CB 0.066 32.648 32.500 0.137 0.000 0.809 46 K HN 0.556 nan 8.250 nan 0.000 0.504 47 c N 2.782 121.459 118.600 0.128 0.000 2.566 47 c HA 0.094 4.664 4.570 -0.000 0.000 0.393 47 c C 2.070 176.215 174.090 0.091 0.000 1.309 47 c CA -0.153 56.245 56.329 0.116 0.000 1.801 47 c CB -0.186 42.411 42.510 0.146 0.000 2.493 47 c HN 0.606 nan 8.230 nan 0.000 0.575 48 T N 2.347 116.943 114.554 0.070 0.000 2.901 48 T HA 0.046 4.396 4.350 -0.000 0.000 0.252 48 T C 0.872 175.607 174.700 0.059 0.000 1.035 48 T CA 0.661 62.793 62.100 0.054 0.000 1.142 48 T CB -0.949 67.941 68.868 0.037 0.000 0.869 48 T HN 0.725 nan 8.240 nan 0.000 0.442 49 T N 2.561 117.154 114.554 0.065 0.000 2.704 49 T HA 0.113 4.463 4.350 -0.000 0.000 0.251 49 T C 1.634 176.382 174.700 0.081 0.000 1.019 49 T CA 0.395 62.539 62.100 0.074 0.000 1.146 49 T CB 0.021 68.945 68.868 0.093 0.000 1.043 49 T HN 0.582 nan 8.240 nan 0.000 0.466 50 A N 4.116 126.973 122.820 0.061 0.000 1.948 50 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 50 A C 2.578 180.189 177.584 0.046 0.000 1.177 50 A CA 2.205 54.267 52.037 0.042 0.000 0.636 50 A CB -1.270 17.747 19.000 0.027 0.000 0.815 50 A HN 1.020 nan 8.150 nan 0.000 0.449 51 G N -1.006 107.851 108.800 0.095 0.000 2.440 51 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 51 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 51 G C 1.589 176.530 174.900 0.068 0.000 1.154 51 G CA 1.282 46.438 45.100 0.095 0.000 0.767 51 G HN 0.531 nan 8.290 nan 0.000 0.552 52 c N 0.555 119.275 118.600 0.200 0.000 2.411 52 c HA 0.009 4.579 4.570 -0.000 0.000 0.279 52 c C 2.874 177.005 174.090 0.068 0.000 1.288 52 c CA 0.625 57.067 56.329 0.188 0.000 1.764 52 c CB -1.063 41.565 42.510 0.196 0.000 1.974 52 c HN 0.464 nan 8.230 nan 0.000 0.498 53 L N 0.170 121.412 121.223 0.031 0.000 2.349 53 L HA -0.134 4.206 4.340 -0.000 0.000 0.220 53 L C 2.316 179.157 176.870 -0.048 0.000 1.130 53 L CA 1.410 56.247 54.840 -0.005 0.000 0.791 53 L CB -1.016 41.038 42.059 -0.008 0.000 0.918 53 L HN 0.399 nan 8.230 nan 0.000 0.444 54 T N -1.713 112.791 114.554 -0.083 0.000 3.044 54 T HA 0.057 4.407 4.350 -0.000 0.000 0.255 54 T C 0.914 175.528 174.700 -0.142 0.000 1.073 54 T CA 0.362 62.379 62.100 -0.138 0.000 1.125 54 T CB 0.218 68.959 68.868 -0.212 0.000 0.908 54 T HN 0.104 nan 8.240 nan 0.000 0.480 55 K N 1.484 121.823 120.400 -0.103 0.000 2.132 55 K HA 0.416 4.736 4.320 -0.000 0.000 0.241 55 K C -0.713 175.946 176.600 0.097 0.000 1.000 55 K CA -0.646 55.643 56.287 0.003 0.000 0.911 55 K CB 0.309 32.812 32.500 0.005 0.000 1.093 55 K HN 0.177 nan 8.250 nan 0.000 0.460 56 H N 0.400 119.501 119.070 0.052 0.000 2.767 56 H HA 0.254 4.810 4.556 0.000 0.000 0.316 56 H C -0.167 175.361 175.328 0.334 0.000 1.059 56 H CA -0.057 56.059 56.048 0.114 0.000 1.461 56 H CB 0.042 29.812 29.762 0.014 0.000 1.475 56 H HN 0.166 nan 8.280 nan 0.000 0.531 57 L N 2.925 124.364 121.223 0.360 0.000 2.334 57 L HA 0.262 4.602 4.340 -0.000 0.000 0.275 57 L C -0.368 176.823 176.870 0.534 0.000 1.036 57 L CA -1.176 53.904 54.840 0.399 0.000 0.807 57 L CB 0.789 42.979 42.059 0.219 0.000 1.231 57 L HN 0.531 nan 8.230 nan 0.000 0.438 58 Y N 1.807 122.354 120.300 0.411 0.000 2.350 58 Y HA 0.194 4.744 4.550 -0.000 0.000 0.340 58 Y C -0.256 175.802 175.900 0.263 0.000 1.006 58 Y CA -0.878 57.481 58.100 0.433 0.000 1.166 58 Y CB 0.761 39.434 38.460 0.356 0.000 1.168 58 Y HN 0.453 nan 8.280 nan 0.000 0.502 59 D N 4.322 124.607 120.400 -0.191 0.000 2.518 59 D HA 0.064 4.704 4.640 -0.000 0.000 0.230 59 D C 1.052 176.976 176.300 -0.626 0.000 1.138 59 D CA 0.302 54.102 54.000 -0.332 0.000 0.964 59 D CB 0.649 41.392 40.800 -0.094 0.000 1.011 59 D HN 0.783 nan 8.370 nan 0.000 0.517 60 S N 0.947 116.000 115.700 -1.079 0.000 2.423 60 S HA -0.217 4.253 4.470 -0.000 0.000 0.238 60 S C 1.425 175.706 174.600 -0.532 0.000 1.028 60 S CA 1.092 58.775 58.200 -0.863 0.000 1.000 60 S CB -0.304 62.378 63.200 -0.863 0.000 0.797 60 S HN 0.320 nan 8.310 nan 0.000 0.487 61 S N 0.521 115.985 115.700 -0.394 0.000 2.699 61 S HA 0.437 4.907 4.470 -0.000 0.000 0.251 61 S C 0.203 174.748 174.600 -0.092 0.000 1.179 61 S CA -0.777 57.292 58.200 -0.219 0.000 1.200 61 S CB -0.374 62.722 63.200 -0.173 0.000 0.848 61 S HN 0.572 nan 8.310 nan 0.000 0.472 62 K N 0.504 120.878 120.400 -0.044 0.000 2.850 62 K HA 0.157 4.477 4.320 -0.000 0.000 0.175 62 K C -0.659 175.992 176.600 0.085 0.000 1.137 62 K CA -0.032 56.267 56.287 0.019 0.000 1.125 62 K CB 0.943 33.449 32.500 0.011 0.000 0.766 62 K HN 0.287 nan 8.250 nan 0.000 0.438 63 S N 1.109 116.885 115.700 0.126 0.000 2.779 63 S HA 0.261 4.731 4.470 -0.000 0.000 0.293 63 S C 1.011 175.733 174.600 0.204 0.000 1.150 63 S CA -0.753 57.567 58.200 0.200 0.000 1.057 63 S CB 0.724 64.122 63.200 0.329 0.000 1.021 63 S HN 0.192 nan 8.310 nan 0.000 0.485 64 R N 2.282 122.875 120.500 0.155 0.000 2.113 64 R HA -0.110 4.230 4.340 -0.000 0.000 0.244 64 R C 1.814 178.216 176.300 0.171 0.000 1.142 64 R CA 2.142 58.326 56.100 0.139 0.000 0.953 64 R CB -1.945 28.417 30.300 0.103 0.000 0.860 64 R HN 0.830 nan 8.270 nan 0.000 0.438 65 T N -1.469 113.195 114.554 0.183 0.000 3.320 65 T HA -0.079 4.271 4.350 -0.000 0.000 0.258 65 T C 0.738 175.585 174.700 0.244 0.000 1.176 65 T CA -0.182 62.028 62.100 0.183 0.000 1.037 65 T CB -0.643 68.324 68.868 0.165 0.000 0.958 65 T HN 0.155 nan 8.240 nan 0.000 0.545 66 Y N 2.154 122.556 120.300 0.170 0.000 2.285 66 Y HA 0.241 4.791 4.550 0.000 0.000 0.356 66 Y C 0.576 176.564 175.900 0.148 0.000 1.267 66 Y CA -0.739 57.481 58.100 0.200 0.000 1.574 66 Y CB 0.274 38.842 38.460 0.180 0.000 1.378 66 Y HN 0.416 nan 8.280 nan 0.000 0.679 67 E N 2.299 121.890 120.200 -1.015 0.000 2.616 67 E HA 0.120 4.470 4.350 -0.000 0.000 0.347 67 E C -1.345 174.742 176.600 -0.856 0.000 1.058 67 E CA -0.537 55.464 56.400 -0.665 0.000 0.668 67 E CB -0.063 29.487 29.700 -0.250 0.000 1.401 67 E HN 0.645 nan 8.360 nan 0.000 0.400 68 K N 1.832 121.658 120.400 -0.958 0.000 2.402 68 K HA 0.020 4.340 4.320 -0.000 0.000 0.265 68 K C 0.117 176.659 176.600 -0.097 0.000 0.978 68 K CA 0.774 56.876 56.287 -0.309 0.000 0.913 68 K CB 0.666 33.229 32.500 0.105 0.000 0.954 68 K HN 0.327 nan 8.250 nan 0.000 0.511 69 D N -0.483 119.961 120.400 0.074 0.000 1.921 69 D HA 0.007 4.647 4.640 -0.000 0.000 0.470 69 D C 1.160 177.564 176.300 0.172 0.000 0.957 69 D CA 0.720 54.768 54.000 0.079 0.000 0.974 69 D CB -0.188 40.647 40.800 0.058 0.000 1.682 69 D HN 0.826 nan 8.370 nan 0.000 0.528 70 G N 1.269 110.265 108.800 0.326 0.000 2.271 70 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.277 70 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.277 70 G C 0.564 175.614 174.900 0.250 0.000 1.004 70 G CA 1.527 46.806 45.100 0.299 0.000 0.679 70 G HN 0.412 nan 8.290 nan 0.000 0.540 71 T N 1.787 116.493 114.554 0.253 0.000 2.793 71 T HA 0.366 4.716 4.350 -0.000 0.000 0.289 71 T C 0.862 175.681 174.700 0.198 0.000 0.956 71 T CA 0.157 62.385 62.100 0.213 0.000 1.177 71 T CB 0.693 69.710 68.868 0.247 0.000 0.897 71 T HN 0.321 nan 8.240 nan 0.000 0.533 72 K N 2.474 122.940 120.400 0.109 0.000 2.518 72 K HA 0.297 4.617 4.320 -0.000 0.000 0.276 72 K C -0.152 176.398 176.600 -0.084 0.000 0.974 72 K CA 0.155 56.460 56.287 0.029 0.000 0.986 72 K CB 0.250 32.756 32.500 0.010 0.000 0.901 72 K HN 0.402 nan 8.250 nan 0.000 0.497 73 V N 0.143 119.927 119.914 -0.217 0.000 3.120 73 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 73 V C -1.035 174.885 176.094 -0.290 0.000 1.238 73 V CA -1.015 61.076 62.300 -0.349 0.000 1.008 73 V CB 2.182 33.515 31.823 -0.817 0.000 1.064 73 V HN 0.764 nan 8.190 nan 0.000 0.434 74 E N 2.494 122.536 120.200 -0.264 0.000 2.302 74 E HA 0.471 4.821 4.350 -0.000 0.000 0.263 74 E C -1.577 174.842 176.600 -0.302 0.000 0.897 74 E CA -0.759 55.483 56.400 -0.264 0.000 0.809 74 E CB 1.520 31.107 29.700 -0.187 0.000 1.270 74 E HN 0.606 nan 8.360 nan 0.000 0.410 75 M N 2.928 122.284 119.600 -0.406 0.000 2.188 75 M HA 0.352 4.832 4.480 -0.000 0.000 0.357 75 M C -0.554 175.382 176.300 -0.607 0.000 1.204 75 M CA -0.392 54.593 55.300 -0.525 0.000 1.095 75 M CB 0.847 33.089 32.600 -0.596 0.000 1.604 75 M HN 0.368 nan 8.290 nan 0.000 0.464 76 N N 3.774 122.108 118.700 -0.610 0.000 2.407 76 N HA 0.476 5.216 4.740 -0.000 0.000 0.277 76 N C -1.544 173.681 175.510 -0.475 0.000 0.995 76 N CA -0.196 52.596 53.050 -0.431 0.000 0.903 76 N CB 1.736 40.095 38.487 -0.214 0.000 1.218 76 N HN 0.428 nan 8.380 nan 0.000 0.487 77 Y N -0.543 119.729 120.300 -0.045 0.000 2.633 77 Y HA 0.273 4.823 4.550 -0.000 0.000 0.339 77 Y C 1.543 177.470 175.900 0.046 0.000 1.045 77 Y CA -0.988 57.125 58.100 0.021 0.000 1.098 77 Y CB 0.762 39.230 38.460 0.012 0.000 1.296 77 Y HN 0.090 nan 8.280 nan 0.000 0.494 78 V N -0.189 119.873 119.914 0.248 0.000 2.594 78 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 78 V C 1.066 177.267 176.094 0.178 0.000 1.069 78 V CA 2.298 64.687 62.300 0.148 0.000 1.082 78 V CB -0.476 31.413 31.823 0.110 0.000 0.680 78 V HN 0.786 nan 8.190 nan 0.000 0.469 79 S N -0.490 115.365 115.700 0.258 0.000 2.582 79 S HA 0.553 5.023 4.470 -0.000 0.000 0.234 79 S C 0.498 175.358 174.600 0.433 0.000 0.961 79 S CA 0.606 58.989 58.200 0.305 0.000 0.953 79 S CB 0.417 63.806 63.200 0.314 0.000 0.800 79 S HN 0.838 nan 8.310 nan 0.000 0.471 80 G N 0.142 109.147 108.800 0.341 0.000 2.347 80 G HA2 0.259 4.219 3.960 -0.000 0.000 0.321 80 G HA3 0.259 4.219 3.960 -0.000 0.000 0.321 80 G C -1.064 173.894 174.900 0.096 0.000 1.412 80 G CA -0.904 44.390 45.100 0.324 0.000 0.990 80 G HN 0.068 nan 8.290 nan 0.000 0.637 81 T N -0.890 113.664 114.554 -0.001 0.000 2.942 81 T HA 0.823 5.173 4.350 -0.000 0.000 0.289 81 T C -0.712 173.822 174.700 -0.277 0.000 1.044 81 T CA -0.611 61.392 62.100 -0.162 0.000 1.023 81 T CB 2.058 70.855 68.868 -0.118 0.000 1.123 81 T HN 1.172 nan 8.240 nan 0.000 0.512 82 V N 1.278 120.948 119.914 -0.407 0.000 2.891 82 V HA 0.564 4.684 4.120 -0.000 0.000 0.304 82 V C -0.764 175.047 176.094 -0.471 0.000 1.171 82 V CA -0.800 61.170 62.300 -0.551 0.000 0.943 82 V CB 2.486 33.679 31.823 -1.051 0.000 1.037 82 V HN 0.971 nan 8.190 nan 0.000 0.427 83 S N 1.591 117.074 115.700 -0.363 0.000 2.607 83 S HA 1.013 5.483 4.470 -0.000 0.000 0.303 83 S C 0.214 174.677 174.600 -0.229 0.000 1.086 83 S CA 0.032 58.073 58.200 -0.264 0.000 0.995 83 S CB 2.061 65.166 63.200 -0.159 0.000 1.084 83 S HN 1.423 nan 8.310 nan 0.000 0.507 84 G N 0.651 109.345 108.800 -0.176 0.000 2.348 84 G HA2 0.523 4.483 3.960 -0.000 0.000 0.296 84 G HA3 0.523 4.483 3.960 -0.000 0.000 0.296 84 G C -2.107 172.774 174.900 -0.032 0.000 1.258 84 G CA -0.717 44.330 45.100 -0.088 0.000 0.868 84 G HN 0.783 nan 8.290 nan 0.000 0.488 85 F N -1.363 118.502 119.950 -0.142 0.000 2.576 85 F HA 0.866 5.393 4.527 -0.000 0.000 0.313 85 F C -1.042 174.676 175.800 -0.137 0.000 1.078 85 F CA -2.146 55.776 58.000 -0.131 0.000 0.921 85 F CB 1.146 40.127 39.000 -0.031 0.000 1.232 85 F HN 0.342 nan 8.300 nan 0.000 0.459 86 F N 1.672 121.603 119.950 -0.030 0.000 2.518 86 F HA 0.539 5.066 4.527 0.000 0.000 0.359 86 F C 0.589 176.280 175.800 -0.181 0.000 1.118 86 F CA 0.443 58.343 58.000 -0.167 0.000 1.287 86 F CB 1.034 39.978 39.000 -0.094 0.000 1.132 86 F HN 0.632 nan 8.300 nan 0.000 0.587 87 S N 1.890 117.479 115.700 -0.184 0.000 2.596 87 S HA 0.526 4.996 4.470 -0.000 0.000 0.270 87 S C -1.237 173.094 174.600 -0.447 0.000 1.155 87 S CA -1.110 56.923 58.200 -0.278 0.000 0.827 87 S CB 2.545 65.585 63.200 -0.267 0.000 1.130 87 S HN 0.528 nan 8.310 nan 0.000 0.467 88 K N 0.966 121.241 120.400 -0.207 0.000 2.375 88 K HA 0.686 5.006 4.320 -0.000 0.000 0.249 88 K C -1.910 174.826 176.600 0.228 0.000 0.942 88 K CA -0.459 55.825 56.287 -0.004 0.000 0.806 88 K CB 1.524 33.988 32.500 -0.060 0.000 1.227 88 K HN 0.686 nan 8.250 nan 0.000 0.430 89 D N 2.215 122.855 120.400 0.401 0.000 2.807 89 D HA 0.040 4.680 4.640 -0.000 0.000 0.279 89 D C -1.677 174.781 176.300 0.264 0.000 1.247 89 D CA -0.613 53.618 54.000 0.384 0.000 0.749 89 D CB 1.006 42.155 40.800 0.581 0.000 1.264 89 D HN 0.452 nan 8.370 nan 0.000 0.421 90 L N 2.351 123.691 121.223 0.195 0.000 2.623 90 L HA 0.244 4.584 4.340 -0.000 0.000 0.281 90 L C -0.607 176.302 176.870 0.065 0.000 1.150 90 L CA 0.095 55.009 54.840 0.124 0.000 0.965 90 L CB -0.099 42.026 42.059 0.111 0.000 1.303 90 L HN 0.164 nan 8.230 nan 0.000 0.467 91 V N 4.463 124.396 119.914 0.031 0.000 2.555 91 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 91 V C 0.617 176.680 176.094 -0.052 0.000 1.044 91 V CA -0.081 62.182 62.300 -0.062 0.000 1.026 91 V CB 1.099 32.842 31.823 -0.134 0.000 0.981 91 V HN 0.790 nan 8.190 nan 0.000 0.480 92 T N 4.870 119.400 114.554 -0.041 0.000 3.060 92 T HA 0.373 4.723 4.350 -0.000 0.000 0.367 92 T C -0.360 174.318 174.700 -0.038 0.000 1.229 92 T CA -0.290 61.795 62.100 -0.025 0.000 1.104 92 T CB 0.770 69.645 68.868 0.012 0.000 1.083 92 T HN 0.334 nan 8.240 nan 0.000 0.524 93 V N 3.016 122.884 119.914 -0.076 0.000 2.407 93 V HA 0.703 4.823 4.120 -0.000 0.000 0.278 93 V C 1.411 177.482 176.094 -0.038 0.000 1.037 93 V CA 0.302 62.554 62.300 -0.080 0.000 0.900 93 V CB 0.428 32.158 31.823 -0.154 0.000 0.983 93 V HN 1.068 nan 8.190 nan 0.000 0.459 94 G N 5.581 114.379 108.800 -0.003 0.000 2.620 94 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.315 94 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.315 94 G C 0.466 175.380 174.900 0.023 0.000 1.179 94 G CA 1.045 46.160 45.100 0.026 0.000 0.971 94 G HN 1.296 nan 8.290 nan 0.000 0.544 95 N N -0.072 118.637 118.700 0.015 0.000 2.170 95 N HA 0.443 5.183 4.740 -0.000 0.000 0.222 95 N C 0.279 175.791 175.510 0.004 0.000 1.218 95 N CA 0.017 53.076 53.050 0.014 0.000 0.889 95 N CB 0.339 38.838 38.487 0.019 0.000 1.083 95 N HN 0.646 nan 8.380 nan 0.000 0.520 96 L N 0.814 122.031 121.223 -0.009 0.000 2.334 96 L HA 0.660 5.000 4.340 -0.000 0.000 0.273 96 L C -0.009 176.845 176.870 -0.026 0.000 1.013 96 L CA -0.918 53.912 54.840 -0.017 0.000 0.816 96 L CB 1.843 43.886 42.059 -0.026 0.000 1.278 96 L HN 0.259 nan 8.230 nan 0.000 0.431 97 S N 2.747 118.437 115.700 -0.017 0.000 2.745 97 S HA 0.957 5.427 4.470 -0.000 0.000 0.306 97 S C -0.799 173.795 174.600 -0.011 0.000 1.137 97 S CA -0.787 57.404 58.200 -0.015 0.000 0.900 97 S CB 2.429 65.635 63.200 0.010 0.000 1.176 97 S HN 0.684 nan 8.310 nan 0.000 0.520 98 L N -3.667 117.559 121.223 0.006 0.000 3.349 98 L HA 0.502 4.842 4.340 -0.000 0.000 0.265 98 L C -3.536 173.388 176.870 0.091 0.000 0.964 98 L CA -1.615 53.247 54.840 0.036 0.000 1.103 98 L CB 1.064 43.132 42.059 0.015 0.000 1.838 98 L HN 0.365 nan 8.230 nan 0.000 0.527 99 P HA 0.151 nan 4.420 nan 0.000 0.260 99 P C -1.635 175.789 177.300 0.207 0.000 1.207 99 P CA 0.744 63.925 63.100 0.136 0.000 0.780 99 P CB -0.136 31.617 31.700 0.089 0.000 0.789 100 Y N 3.017 123.358 120.300 0.068 0.000 2.485 100 Y HA 0.376 4.926 4.550 -0.000 0.000 0.345 100 Y C 0.437 176.451 175.900 0.190 0.000 0.998 100 Y CA -1.253 56.894 58.100 0.078 0.000 1.059 100 Y CB 1.889 40.368 38.460 0.031 0.000 1.234 100 Y HN 0.093 nan 8.280 nan 0.000 0.461 101 K N 6.383 126.618 120.400 -0.276 0.000 2.285 101 K HA 0.339 4.659 4.320 -0.000 0.000 0.286 101 K C -1.379 175.243 176.600 0.037 0.000 1.072 101 K CA -0.159 56.032 56.287 -0.158 0.000 0.913 101 K CB 0.079 32.364 32.500 -0.358 0.000 1.067 101 K HN 0.557 nan 8.250 nan 0.000 0.479 102 F N 2.858 122.855 119.950 0.078 0.000 2.900 102 F HA 0.628 5.155 4.527 -0.000 0.000 0.375 102 F C -0.779 175.185 175.800 0.273 0.000 1.258 102 F CA -1.467 56.648 58.000 0.191 0.000 1.094 102 F CB 0.545 39.618 39.000 0.122 0.000 1.505 102 F HN 0.137 nan 8.300 nan 0.000 0.510 103 I N 0.872 121.608 120.570 0.277 0.000 2.410 103 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 103 I C -0.919 175.194 176.117 -0.007 0.000 1.009 103 I CA -0.513 60.724 61.300 -0.105 0.000 1.111 103 I CB 1.727 39.628 38.000 -0.165 0.000 1.262 103 I HN 0.619 nan 8.210 nan 0.000 0.443 104 E N 5.185 125.140 120.200 -0.408 0.000 2.194 104 E HA 0.389 4.739 4.350 -0.000 0.000 0.284 104 E C -1.000 175.444 176.600 -0.259 0.000 1.035 104 E CA -0.498 55.732 56.400 -0.283 0.000 0.836 104 E CB 1.423 30.678 29.700 -0.742 0.000 1.070 104 E HN 0.333 nan 8.360 nan 0.000 0.401 105 V N 6.352 126.275 119.914 0.015 0.000 2.644 105 V HA 0.190 4.310 4.120 -0.000 0.000 0.295 105 V C 1.015 177.141 176.094 0.054 0.000 1.053 105 V CA -0.009 62.270 62.300 -0.036 0.000 0.987 105 V CB 1.329 33.093 31.823 -0.097 0.000 1.006 105 V HN 0.711 nan 8.190 nan 0.000 0.472 106 I N -0.635 119.946 120.570 0.018 0.000 4.228 106 I HA 0.468 4.638 4.170 -0.000 0.000 0.298 106 I C 0.270 176.397 176.117 0.018 0.000 1.206 106 I CA 0.097 61.438 61.300 0.069 0.000 1.322 106 I CB 0.599 38.667 38.000 0.113 0.000 1.411 106 I HN 0.538 nan 8.210 nan 0.000 0.454 107 D N 2.381 122.754 120.400 -0.045 0.000 2.280 107 D HA 0.321 4.961 4.640 -0.000 0.000 0.236 107 D C 0.641 176.876 176.300 -0.108 0.000 1.082 107 D CA 0.107 54.076 54.000 -0.051 0.000 0.834 107 D CB 1.534 42.303 40.800 -0.052 0.000 1.100 107 D HN 0.341 nan 8.370 nan 0.000 0.486 108 T N 0.297 114.822 114.554 -0.048 0.000 3.043 108 T HA 0.114 4.464 4.350 -0.000 0.000 0.272 108 T C 0.966 175.703 174.700 0.061 0.000 0.990 108 T CA -0.349 61.713 62.100 -0.063 0.000 0.897 108 T CB -0.118 68.706 68.868 -0.074 0.000 1.111 108 T HN 0.160 nan 8.240 nan 0.000 0.529 109 N N 2.135 120.868 118.700 0.055 0.000 2.364 109 N HA 0.005 4.745 4.740 -0.000 0.000 0.183 109 N C 1.922 177.486 175.510 0.090 0.000 1.022 109 N CA 1.325 54.420 53.050 0.075 0.000 0.883 109 N CB -0.516 38.000 38.487 0.048 0.000 0.965 109 N HN 0.664 nan 8.380 nan 0.000 0.438 110 G N -1.477 107.369 108.800 0.076 0.000 2.848 110 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.208 110 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.208 110 G C 0.432 175.467 174.900 0.224 0.000 1.152 110 G CA -0.117 45.041 45.100 0.096 0.000 0.789 110 G HN 0.193 nan 8.290 nan 0.000 0.531 111 F N 1.415 121.378 119.950 0.021 0.000 2.735 111 F HA 0.418 4.945 4.527 0.000 0.000 0.304 111 F C 0.036 175.926 175.800 0.150 0.000 1.119 111 F CA -1.468 56.580 58.000 0.079 0.000 1.280 111 F CB 0.337 39.346 39.000 0.014 0.000 0.994 111 F HN -0.051 nan 8.300 nan 0.000 0.520 112 E N 1.067 121.363 120.200 0.160 0.000 2.235 112 E HA 0.355 4.705 4.350 -0.000 0.000 0.265 112 E C -1.757 174.879 176.600 0.060 0.000 0.940 112 E CA -1.630 54.817 56.400 0.078 0.000 0.819 112 E CB 0.882 30.637 29.700 0.093 0.000 1.206 112 E HN 0.013 nan 8.360 nan 0.000 0.409 113 P HA 0.085 nan 4.420 nan 0.000 0.255 113 P C 0.667 177.937 177.300 -0.050 0.000 1.301 113 P CA 0.237 63.337 63.100 0.000 0.000 0.817 113 P CB 0.305 32.008 31.700 0.006 0.000 1.259 114 T N -0.367 114.134 114.554 -0.090 0.000 2.614 114 T HA -0.194 4.156 4.350 -0.000 0.000 0.263 114 T C 1.484 176.052 174.700 -0.220 0.000 1.055 114 T CA 1.176 63.179 62.100 -0.162 0.000 1.162 114 T CB -0.955 67.751 68.868 -0.271 0.000 0.863 114 T HN 0.015 nan 8.240 nan 0.000 0.414 115 Y N 2.230 122.246 120.300 -0.475 0.000 1.977 115 Y HA -0.291 4.259 4.550 0.000 0.000 0.264 115 Y C 2.769 178.447 175.900 -0.369 0.000 1.167 115 Y CA 1.955 59.797 58.100 -0.430 0.000 1.102 115 Y CB -1.207 37.154 38.460 -0.166 0.000 0.948 115 Y HN 0.176 nan 8.280 nan 0.000 0.489 116 T N 0.572 114.971 114.554 -0.257 0.000 2.759 116 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 116 T C 1.996 176.515 174.700 -0.303 0.000 1.042 116 T CA 1.527 63.439 62.100 -0.314 0.000 1.140 116 T CB -0.802 67.985 68.868 -0.135 0.000 0.864 116 T HN 0.507 nan 8.240 nan 0.000 0.455 117 A N 1.018 123.697 122.820 -0.236 0.000 2.066 117 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 117 A C 1.703 179.122 177.584 -0.274 0.000 1.157 117 A CA 0.507 52.427 52.037 -0.195 0.000 0.670 117 A CB -0.141 18.789 19.000 -0.117 0.000 0.804 117 A HN 0.438 nan 8.150 nan 0.000 0.453 118 S N -1.696 113.763 115.700 -0.401 0.000 2.713 118 S HA 0.397 4.867 4.470 -0.000 0.000 0.277 118 S C 1.017 175.227 174.600 -0.650 0.000 1.168 118 S CA 0.007 57.911 58.200 -0.494 0.000 0.994 118 S CB 1.293 64.241 63.200 -0.420 0.000 1.054 118 S HN 0.296 nan 8.310 nan 0.000 0.555 119 T N 1.085 115.235 114.554 -0.672 0.000 3.042 119 T HA 0.212 4.562 4.350 -0.000 0.000 0.245 119 T C 0.426 174.652 174.700 -0.790 0.000 1.029 119 T CA 0.124 61.840 62.100 -0.639 0.000 1.120 119 T CB -0.236 68.371 68.868 -0.436 0.000 0.917 119 T HN 0.561 nan 8.240 nan 0.000 0.467 120 F N 2.182 121.550 119.950 -0.971 0.000 2.595 120 F HA 0.259 4.786 4.527 0.000 0.000 0.359 120 F C 0.801 176.356 175.800 -0.409 0.000 1.147 120 F CA -0.867 56.681 58.000 -0.752 0.000 1.341 120 F CB 0.346 38.927 39.000 -0.698 0.000 1.104 120 F HN -0.096 nan 8.300 nan 0.000 0.603 121 D N 1.253 121.518 120.400 -0.224 0.000 2.301 121 D HA 0.242 4.882 4.640 -0.000 0.000 0.206 121 D C 0.933 177.228 176.300 -0.010 0.000 0.979 121 D CA 1.106 55.036 54.000 -0.117 0.000 0.874 121 D CB 0.598 41.340 40.800 -0.096 0.000 0.968 121 D HN 0.768 nan 8.370 nan 0.000 0.510 122 G N -0.277 108.367 108.800 -0.260 0.000 2.619 122 G HA2 0.575 4.535 3.960 -0.000 0.000 0.305 122 G HA3 0.575 4.535 3.960 -0.000 0.000 0.305 122 G C -1.594 172.973 174.900 -0.556 0.000 1.330 122 G CA -0.731 43.878 45.100 -0.818 0.000 0.789 122 G HN -0.022 nan 8.290 nan 0.000 0.487 123 I N 0.426 120.386 120.570 -1.016 0.000 2.474 123 I HA 0.506 4.676 4.170 -0.000 0.000 0.294 123 I C -0.744 175.206 176.117 -0.280 0.000 1.005 123 I CA -0.767 60.242 61.300 -0.484 0.000 1.113 123 I CB 2.205 39.969 38.000 -0.392 0.000 1.289 123 I HN 0.236 nan 8.210 nan 0.000 0.436 124 L N 5.215 126.302 121.223 -0.226 0.000 2.342 124 L HA 0.622 4.962 4.340 -0.000 0.000 0.276 124 L C 0.361 177.134 176.870 -0.162 0.000 0.997 124 L CA -0.327 54.312 54.840 -0.334 0.000 0.838 124 L CB 1.260 42.940 42.059 -0.632 0.000 1.224 124 L HN 0.755 nan 8.230 nan 0.000 0.416 125 G N 3.882 112.650 108.800 -0.054 0.000 2.634 125 G HA2 0.407 4.367 3.960 -0.000 0.000 0.255 125 G HA3 0.407 4.367 3.960 -0.000 0.000 0.255 125 G C 0.001 174.889 174.900 -0.020 0.000 1.205 125 G CA -0.290 44.826 45.100 0.027 0.000 0.884 125 G HN 0.724 nan 8.290 nan 0.000 0.549 126 L N 0.773 122.041 121.223 0.074 0.000 3.794 126 L HA 0.246 4.586 4.340 -0.000 0.000 0.364 126 L C 1.267 178.433 176.870 0.493 0.000 1.297 126 L CA -0.229 54.670 54.840 0.099 0.000 1.130 126 L CB 0.201 42.123 42.059 -0.228 0.000 1.442 126 L HN 0.740 nan 8.230 nan 0.000 0.616 127 G N -0.664 108.355 108.800 0.365 0.000 2.531 127 G HA2 0.295 4.255 3.960 -0.000 0.000 0.253 127 G HA3 0.295 4.255 3.960 -0.000 0.000 0.253 127 G C -1.239 173.761 174.900 0.166 0.000 1.439 127 G CA -0.225 45.061 45.100 0.310 0.000 1.056 127 G HN 0.003 nan 8.290 nan 0.000 0.555 128 W N -0.923 120.332 121.300 -0.075 0.000 2.415 128 W HA 0.520 5.180 4.660 -0.000 0.000 0.355 128 W C 1.654 178.163 176.519 -0.018 0.000 1.161 128 W CA -0.722 56.611 57.345 -0.020 0.000 1.315 128 W CB 1.450 30.791 29.460 -0.198 0.000 1.261 128 W HN 0.514 nan 8.180 nan 0.000 0.636 129 K N 0.394 120.926 120.400 0.220 0.000 2.074 129 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 129 K C 0.956 177.601 176.600 0.076 0.000 1.048 129 K CA 2.038 58.391 56.287 0.110 0.000 0.926 129 K CB -0.169 32.380 32.500 0.082 0.000 0.713 129 K HN 0.476 nan 8.250 nan 0.000 0.444 130 D N 0.714 121.163 120.400 0.081 0.000 2.351 130 D HA -0.143 4.497 4.640 -0.000 0.000 0.216 130 D C 1.643 177.936 176.300 -0.012 0.000 0.968 130 D CA 0.616 54.629 54.000 0.020 0.000 0.899 130 D CB 0.160 40.958 40.800 -0.004 0.000 0.907 130 D HN 0.211 nan 8.370 nan 0.000 0.514 131 L N 0.499 121.713 121.223 -0.015 0.000 2.416 131 L HA 0.044 4.384 4.340 -0.000 0.000 0.216 131 L C 0.962 177.813 176.870 -0.032 0.000 1.098 131 L CA 0.289 55.076 54.840 -0.088 0.000 0.840 131 L CB -0.044 41.899 42.059 -0.192 0.000 0.981 131 L HN -0.165 nan 8.230 nan 0.000 0.462 132 S N -0.426 115.285 115.700 0.018 0.000 2.614 132 S HA 0.407 4.877 4.470 -0.000 0.000 0.265 132 S C 0.098 174.724 174.600 0.044 0.000 1.303 132 S CA -0.600 57.629 58.200 0.048 0.000 1.000 132 S CB 0.624 63.865 63.200 0.068 0.000 0.935 132 S HN 0.152 nan 8.310 nan 0.000 0.551 133 I N 1.184 121.805 120.570 0.085 0.000 2.354 133 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 133 I C 1.070 177.301 176.117 0.189 0.000 0.989 133 I CA -0.177 61.187 61.300 0.107 0.000 1.188 133 I CB 1.068 39.118 38.000 0.084 0.000 1.342 133 I HN 1.099 nan 8.210 nan 0.000 0.457 134 G N 4.352 113.206 108.800 0.091 0.000 2.171 134 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.238 134 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.238 134 G C 0.274 175.103 174.900 -0.118 0.000 1.039 134 G CA 0.105 45.183 45.100 -0.036 0.000 0.759 134 G HN 1.170 nan 8.290 nan 0.000 0.501 135 S N -3.301 112.369 115.700 -0.049 0.000 3.866 135 S HA -0.033 4.437 4.470 -0.000 0.000 0.232 135 S C 0.179 174.722 174.600 -0.095 0.000 0.711 135 S CA 0.550 58.719 58.200 -0.052 0.000 1.361 135 S CB -0.875 62.298 63.200 -0.046 0.000 1.635 135 S HN 1.717 nan 8.310 nan 0.000 0.388 136 V N 4.087 123.956 119.914 -0.076 0.000 2.378 136 V HA 0.303 4.423 4.120 -0.000 0.000 0.288 136 V C 0.423 176.494 176.094 -0.038 0.000 1.016 136 V CA -0.914 61.310 62.300 -0.127 0.000 0.840 136 V CB 1.504 33.218 31.823 -0.181 0.000 0.994 136 V HN 0.807 nan 8.190 nan 0.000 0.431 137 D N 7.479 127.853 120.400 -0.043 0.000 2.450 137 D HA 0.124 4.764 4.640 -0.000 0.000 0.247 137 D C -2.095 174.249 176.300 0.072 0.000 1.162 137 D CA -0.553 53.442 54.000 -0.008 0.000 0.879 137 D CB 1.313 42.095 40.800 -0.029 0.000 1.163 137 D HN 0.319 nan 8.370 nan 0.000 0.472 138 P HA -0.053 nan 4.420 nan 0.000 0.266 138 P C 1.242 178.488 177.300 -0.090 0.000 1.193 138 P CA -0.001 63.082 63.100 -0.028 0.000 0.770 138 P CB 0.978 32.567 31.700 -0.185 0.000 0.836 139 I N 2.040 122.499 120.570 -0.185 0.000 2.208 139 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 139 I C 2.359 178.349 176.117 -0.213 0.000 1.097 139 I CA 1.343 62.438 61.300 -0.342 0.000 1.363 139 I CB -0.581 37.066 38.000 -0.588 0.000 1.051 139 I HN 0.129 nan 8.210 nan 0.000 0.413 140 V N 0.403 120.217 119.914 -0.167 0.000 2.490 140 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 140 V C 2.390 178.406 176.094 -0.129 0.000 1.061 140 V CA 1.309 63.577 62.300 -0.053 0.000 1.064 140 V CB -0.283 31.694 31.823 0.257 0.000 0.670 140 V HN 0.251 nan 8.190 nan 0.000 0.461 141 V N -0.379 119.327 119.914 -0.346 0.000 2.283 141 V HA -0.212 3.908 4.120 -0.000 0.000 0.243 141 V C 2.443 178.450 176.094 -0.145 0.000 1.039 141 V CA 2.043 64.149 62.300 -0.323 0.000 1.016 141 V CB -0.469 31.062 31.823 -0.487 0.000 0.650 141 V HN 0.519 nan 8.190 nan 0.000 0.449 142 E N 0.429 120.562 120.200 -0.112 0.000 2.033 142 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 142 E C 2.108 178.687 176.600 -0.035 0.000 1.011 142 E CA 1.732 58.111 56.400 -0.036 0.000 0.815 142 E CB -0.471 29.249 29.700 0.033 0.000 0.755 142 E HN 0.468 nan 8.360 nan 0.000 0.451 143 L N 0.208 121.399 121.223 -0.055 0.000 2.129 143 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 143 L C 2.376 179.234 176.870 -0.019 0.000 1.087 143 L CA 1.410 56.226 54.840 -0.039 0.000 0.757 143 L CB -0.429 41.598 42.059 -0.054 0.000 0.896 143 L HN 0.121 nan 8.230 nan 0.000 0.434 144 K N 0.416 120.804 120.400 -0.020 0.000 2.031 144 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 144 K C 1.781 178.381 176.600 0.001 0.000 1.049 144 K CA 1.341 57.627 56.287 -0.001 0.000 0.939 144 K CB -0.170 32.334 32.500 0.006 0.000 0.717 144 K HN 0.217 nan 8.250 nan 0.000 0.438 145 N N 0.872 119.567 118.700 -0.008 0.000 2.188 145 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 145 N C 1.268 176.780 175.510 0.002 0.000 1.018 145 N CA 0.961 54.010 53.050 -0.001 0.000 0.858 145 N CB -0.083 38.401 38.487 -0.005 0.000 0.989 145 N HN 0.393 nan 8.380 nan 0.000 0.426 146 Q N 1.004 120.804 119.800 0.000 0.000 2.541 146 Q HA 0.035 4.375 4.340 -0.000 0.000 0.215 146 Q C -0.194 175.809 176.000 0.005 0.000 0.977 146 Q CA 0.173 55.979 55.803 0.004 0.000 0.934 146 Q CB -0.281 28.459 28.738 0.003 0.000 0.988 146 Q HN 0.323 nan 8.270 nan 0.000 0.521 147 N N 0.703 119.406 118.700 0.005 0.000 2.681 147 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 147 N C 0.436 175.950 175.510 0.007 0.000 1.133 147 N CA 1.164 54.218 53.050 0.008 0.000 0.732 147 N CB -0.805 37.688 38.487 0.009 0.000 1.107 147 N HN 0.484 nan 8.380 nan 0.000 0.559 148 K N -0.485 119.917 120.400 0.003 0.000 2.186 148 K HA 0.096 4.416 4.320 -0.000 0.000 0.202 148 K C 0.855 177.458 176.600 0.004 0.000 1.052 148 K CA 0.402 56.690 56.287 0.002 0.000 0.965 148 K CB 0.454 32.951 32.500 -0.004 0.000 0.746 148 K HN 0.107 nan 8.250 nan 0.000 0.457 149 I N 2.138 122.711 120.570 0.006 0.000 2.460 149 I HA -0.056 4.114 4.170 -0.000 0.000 0.298 149 I C 1.311 177.442 176.117 0.023 0.000 0.989 149 I CA -0.536 60.773 61.300 0.015 0.000 1.173 149 I CB 1.576 39.585 38.000 0.016 0.000 1.338 149 I HN 0.098 nan 8.210 nan 0.000 0.456 150 E N 4.861 125.078 120.200 0.028 0.000 2.047 150 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 150 E C -0.369 176.256 176.600 0.041 0.000 0.987 150 E CA 1.059 57.478 56.400 0.031 0.000 0.799 150 E CB -0.178 29.540 29.700 0.030 0.000 0.752 150 E HN 0.543 nan 8.360 nan 0.000 0.449 151 N N 0.042 118.775 118.700 0.055 0.000 2.240 151 N HA 0.380 5.120 4.740 -0.000 0.000 0.302 151 N C -1.124 174.442 175.510 0.093 0.000 1.106 151 N CA -0.176 52.916 53.050 0.071 0.000 0.778 151 N CB 2.012 40.544 38.487 0.075 0.000 1.431 151 N HN 0.157 nan 8.380 nan 0.000 0.479 152 A N 1.527 124.415 122.820 0.113 0.000 3.074 152 A HA 0.350 4.670 4.320 -0.000 0.000 0.251 152 A C -0.226 177.532 177.584 0.291 0.000 1.695 152 A CA 0.056 52.187 52.037 0.157 0.000 1.343 152 A CB -1.248 17.822 19.000 0.117 0.000 1.078 152 A HN 0.468 nan 8.150 nan 0.000 0.644 153 L N -2.627 118.730 121.223 0.223 0.000 2.409 153 L HA 1.032 5.372 4.340 -0.000 0.000 0.255 153 L C -0.854 176.105 176.870 0.149 0.000 1.027 153 L CA -1.635 53.282 54.840 0.128 0.000 0.834 153 L CB 0.983 43.056 42.059 0.023 0.000 1.426 153 L HN 0.285 nan 8.230 nan 0.000 0.411 154 F N -2.656 117.263 119.950 -0.051 0.000 2.613 154 F HA 0.894 5.421 4.527 0.000 0.000 0.310 154 F C -0.389 175.334 175.800 -0.129 0.000 1.085 154 F CA -0.713 57.218 58.000 -0.116 0.000 0.945 154 F CB 1.564 40.439 39.000 -0.208 0.000 1.298 154 F HN 0.659 nan 8.300 nan 0.000 0.455 155 T N 1.901 116.491 114.554 0.061 0.000 2.945 155 T HA 0.657 5.007 4.350 -0.000 0.000 0.286 155 T C -1.846 172.765 174.700 -0.148 0.000 1.025 155 T CA -0.319 61.754 62.100 -0.044 0.000 1.039 155 T CB 0.836 69.824 68.868 0.201 0.000 1.068 155 T HN 0.468 nan 8.240 nan 0.000 0.497 156 F N 2.849 122.772 119.950 -0.045 0.000 2.659 156 F HA 0.366 4.893 4.527 -0.000 0.000 0.342 156 F C -1.053 174.746 175.800 -0.001 0.000 1.168 156 F CA -1.176 56.816 58.000 -0.012 0.000 1.003 156 F CB 1.104 40.146 39.000 0.070 0.000 1.267 156 F HN 0.497 nan 8.300 nan 0.000 0.463 157 Y N 5.876 126.208 120.300 0.052 0.000 2.721 157 Y HA 0.535 5.085 4.550 -0.000 0.000 0.328 157 Y C -0.655 175.216 175.900 -0.048 0.000 1.003 157 Y CA -0.953 57.145 58.100 -0.003 0.000 1.275 157 Y CB 0.320 38.489 38.460 -0.484 0.000 1.097 157 Y HN 0.364 nan 8.280 nan 0.000 0.514 158 L N 7.557 128.565 121.223 -0.359 0.000 2.461 158 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 158 L C -2.005 174.624 176.870 -0.401 0.000 1.197 158 L CA -1.790 52.763 54.840 -0.479 0.000 0.836 158 L CB 0.466 42.286 42.059 -0.397 0.000 1.105 158 L HN 0.441 nan 8.230 nan 0.000 0.477 159 P HA 0.184 nan 4.420 nan 0.000 0.284 159 P C -0.941 176.214 177.300 -0.243 0.000 1.253 159 P CA -0.352 62.636 63.100 -0.186 0.000 0.800 159 P CB 1.812 33.453 31.700 -0.099 0.000 0.961 160 V N 4.129 123.751 119.914 -0.487 0.000 2.357 160 V HA 0.060 4.180 4.120 -0.000 0.000 0.284 160 V C 1.863 177.812 176.094 -0.243 0.000 1.018 160 V CA -0.157 61.929 62.300 -0.357 0.000 0.841 160 V CB 0.296 31.852 31.823 -0.445 0.000 0.991 160 V HN 0.730 nan 8.190 nan 0.000 0.437 161 H N 3.944 122.890 119.070 -0.207 0.000 2.203 161 H HA -0.265 4.291 4.556 -0.000 0.000 0.252 161 H C 1.383 176.623 175.328 -0.146 0.000 1.130 161 H CA 2.968 58.918 56.048 -0.163 0.000 1.320 161 H CB 0.204 29.871 29.762 -0.158 0.000 1.594 161 H HN 0.715 nan 8.280 nan 0.000 0.653 162 D N -0.973 119.253 120.400 -0.290 0.000 2.368 162 D HA 0.091 4.731 4.640 -0.000 0.000 0.218 162 D C 1.341 177.538 176.300 -0.170 0.000 1.112 162 D CA 0.164 53.981 54.000 -0.306 0.000 0.834 162 D CB 0.307 40.946 40.800 -0.269 0.000 0.953 162 D HN 0.444 nan 8.370 nan 0.000 0.505 163 K N -0.585 119.710 120.400 -0.175 0.000 2.329 163 K HA 0.084 4.404 4.320 -0.000 0.000 0.198 163 K C 0.217 176.832 176.600 0.025 0.000 1.085 163 K CA 0.395 56.629 56.287 -0.087 0.000 0.961 163 K CB 0.630 33.084 32.500 -0.078 0.000 0.971 163 K HN 0.227 nan 8.250 nan 0.000 0.502 164 H N -4.243 114.831 119.070 0.007 0.000 2.876 164 H HA 0.269 4.825 4.556 -0.000 0.000 0.284 164 H C -0.879 174.466 175.328 0.028 0.000 1.445 164 H CA -0.951 55.125 56.048 0.046 0.000 1.141 164 H CB 0.829 30.665 29.762 0.123 0.000 1.816 164 H HN -0.147 nan 8.280 nan 0.000 0.511 165 T N -1.304 113.427 114.554 0.295 0.000 2.852 165 T HA 0.695 5.045 4.350 -0.000 0.000 0.281 165 T C 0.347 175.174 174.700 0.211 0.000 0.993 165 T CA 0.090 62.270 62.100 0.133 0.000 0.933 165 T CB 0.536 69.417 68.868 0.022 0.000 1.187 165 T HN 0.969 nan 8.240 nan 0.000 0.559 166 G N -0.272 108.497 108.800 -0.052 0.000 2.680 166 G HA2 0.699 4.659 3.960 -0.000 0.000 0.290 166 G HA3 0.699 4.659 3.960 -0.000 0.000 0.290 166 G C -2.049 172.674 174.900 -0.297 0.000 1.355 166 G CA -0.548 44.527 45.100 -0.041 0.000 0.903 166 G HN 0.507 nan 8.290 nan 0.000 0.474 167 F N -0.761 119.225 119.950 0.061 0.000 2.591 167 F HA 0.538 5.065 4.527 0.000 0.000 0.309 167 F C -0.578 175.149 175.800 -0.122 0.000 1.098 167 F CA -0.774 57.208 58.000 -0.030 0.000 0.937 167 F CB 2.614 41.576 39.000 -0.063 0.000 1.250 167 F HN 0.420 nan 8.300 nan 0.000 0.447 168 L N 2.757 124.054 121.223 0.122 0.000 2.287 168 L HA 0.720 5.060 4.340 -0.000 0.000 0.287 168 L C -0.636 176.211 176.870 -0.038 0.000 1.022 168 L CA 0.123 54.857 54.840 -0.176 0.000 0.814 168 L CB 1.287 43.197 42.059 -0.247 0.000 1.217 168 L HN 0.566 nan 8.230 nan 0.000 0.420 169 T N 6.778 121.302 114.554 -0.049 0.000 2.791 169 T HA 0.572 4.922 4.350 -0.000 0.000 0.288 169 T C -0.015 174.721 174.700 0.060 0.000 0.999 169 T CA -0.114 62.029 62.100 0.073 0.000 0.952 169 T CB 0.541 69.545 68.868 0.226 0.000 0.938 169 T HN 0.453 nan 8.240 nan 0.000 0.444 170 I N 2.561 123.155 120.570 0.040 0.000 2.359 170 I HA 0.550 4.720 4.170 -0.000 0.000 0.294 170 I C 1.288 177.446 176.117 0.067 0.000 0.987 170 I CA 0.005 61.338 61.300 0.056 0.000 1.225 170 I CB 1.307 39.301 38.000 -0.009 0.000 1.366 170 I HN 0.925 nan 8.210 nan 0.000 0.466 171 G N 4.260 113.115 108.800 0.092 0.000 2.376 171 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.208 171 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.208 171 G C 0.232 175.180 174.900 0.080 0.000 1.032 171 G CA -0.235 44.909 45.100 0.074 0.000 0.641 171 G HN 1.149 nan 8.290 nan 0.000 0.503 172 G N -0.840 108.018 108.800 0.097 0.000 2.559 172 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 172 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 172 G C -1.222 173.772 174.900 0.156 0.000 1.424 172 G CA -0.434 44.729 45.100 0.105 0.000 0.786 172 G HN 0.756 nan 8.290 nan 0.000 0.485 173 I N 0.809 121.480 120.570 0.167 0.000 2.342 173 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 173 I C -0.138 176.090 176.117 0.185 0.000 1.010 173 I CA -0.348 61.106 61.300 0.257 0.000 1.308 173 I CB 1.501 39.661 38.000 0.268 0.000 1.400 173 I HN 0.354 nan 8.210 nan 0.000 0.488 174 E N 4.985 125.293 120.200 0.179 0.000 2.158 174 E HA 0.155 4.505 4.350 -0.000 0.000 0.271 174 E C 0.063 176.538 176.600 -0.209 0.000 0.911 174 E CA -0.407 55.916 56.400 -0.128 0.000 0.767 174 E CB 2.201 31.655 29.700 -0.410 0.000 1.120 174 E HN 0.553 nan 8.360 nan 0.000 0.405 175 E N 2.754 122.788 120.200 -0.276 0.000 2.478 175 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 175 E C 1.598 177.790 176.600 -0.681 0.000 1.046 175 E CA 0.430 56.527 56.400 -0.504 0.000 0.870 175 E CB 0.212 29.675 29.700 -0.394 0.000 0.818 175 E HN 0.409 nan 8.360 nan 0.000 0.527 176 R N -0.658 119.422 120.500 -0.700 0.000 2.189 176 R HA -0.067 4.273 4.340 -0.000 0.000 0.218 176 R C 1.302 177.179 176.300 -0.706 0.000 1.074 176 R CA 0.901 56.582 56.100 -0.698 0.000 0.991 176 R CB -0.336 29.517 30.300 -0.746 0.000 0.883 176 R HN 0.062 nan 8.270 nan 0.000 0.457 177 F N 0.780 120.369 119.950 -0.602 0.000 2.367 177 F HA 0.102 4.629 4.527 -0.000 0.000 0.298 177 F C 0.744 176.295 175.800 -0.415 0.000 1.094 177 F CA -0.405 57.117 58.000 -0.797 0.000 1.409 177 F CB -0.436 38.019 39.000 -0.908 0.000 1.064 177 F HN 0.032 nan 8.300 nan 0.000 0.528 178 Y N -0.698 119.343 120.300 -0.431 0.000 2.665 178 Y HA 0.684 5.234 4.550 -0.000 0.000 0.336 178 Y C -0.605 175.217 175.900 -0.130 0.000 1.085 178 Y CA -2.734 55.250 58.100 -0.194 0.000 1.096 178 Y CB 0.579 38.950 38.460 -0.149 0.000 1.301 178 Y HN 0.035 nan 8.280 nan 0.000 0.493 179 E N 0.681 120.885 120.200 0.007 0.000 2.340 179 E HA 0.641 4.991 4.350 -0.000 0.000 0.273 179 E C -0.372 176.283 176.600 0.091 0.000 0.891 179 E CA -0.935 55.420 56.400 -0.075 0.000 0.757 179 E CB 2.152 31.826 29.700 -0.043 0.000 1.231 179 E HN 1.615 nan 8.360 nan 0.000 0.439 180 G N 1.700 110.534 108.800 0.057 0.000 2.746 180 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.685 180 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.685 180 G C -2.744 172.276 174.900 0.200 0.000 1.350 180 G CA -0.612 44.559 45.100 0.119 0.000 0.837 180 G HN 0.579 nan 8.290 nan 0.000 0.564 181 P HA 0.473 nan 4.420 nan 0.000 0.272 181 P C -0.293 177.109 177.300 0.170 0.000 1.223 181 P CA -0.565 62.636 63.100 0.169 0.000 0.784 181 P CB 0.722 32.489 31.700 0.112 0.000 0.923 182 L N 2.501 123.792 121.223 0.112 0.000 2.265 182 L HA 0.372 4.712 4.340 -0.000 0.000 0.289 182 L C -0.411 176.359 176.870 -0.167 0.000 1.033 182 L CA 0.271 55.054 54.840 -0.095 0.000 0.814 182 L CB 0.510 42.447 42.059 -0.203 0.000 1.203 182 L HN 0.280 nan 8.230 nan 0.000 0.423 183 T N 4.768 119.221 114.554 -0.169 0.000 2.799 183 T HA 0.419 4.769 4.350 -0.000 0.000 0.286 183 T C -0.823 173.715 174.700 -0.271 0.000 0.973 183 T CA 0.049 62.097 62.100 -0.087 0.000 1.035 183 T CB 0.381 69.314 68.868 0.109 0.000 0.932 183 T HN 0.247 nan 8.240 nan 0.000 0.469 184 Y N 1.927 122.238 120.300 0.019 0.000 2.330 184 Y HA 0.400 4.950 4.550 -0.000 0.000 0.336 184 Y C 0.786 176.686 175.900 -0.000 0.000 1.036 184 Y CA -0.804 57.287 58.100 -0.015 0.000 1.125 184 Y CB 1.114 39.570 38.460 -0.007 0.000 1.194 184 Y HN 0.454 nan 8.280 nan 0.000 0.469 185 E N 2.752 123.023 120.200 0.119 0.000 2.191 185 E HA 0.254 4.604 4.350 -0.000 0.000 0.263 185 E C -0.805 175.843 176.600 0.080 0.000 0.881 185 E CA -1.167 55.273 56.400 0.068 0.000 0.757 185 E CB 2.262 31.960 29.700 -0.003 0.000 1.147 185 E HN 0.402 nan 8.360 nan 0.000 0.414 186 K N 1.244 121.680 120.400 0.060 0.000 2.230 186 K HA 0.188 4.508 4.320 -0.000 0.000 0.253 186 K C -0.235 176.374 176.600 0.015 0.000 1.008 186 K CA -0.373 55.943 56.287 0.048 0.000 0.910 186 K CB 0.323 32.830 32.500 0.011 0.000 0.994 186 K HN 0.235 nan 8.250 nan 0.000 0.495 187 L N 2.899 124.123 121.223 0.002 0.000 2.379 187 L HA 0.251 4.591 4.340 -0.000 0.000 0.269 187 L C 1.204 177.964 176.870 -0.184 0.000 1.084 187 L CA 0.334 55.125 54.840 -0.081 0.000 0.802 187 L CB 1.065 43.039 42.059 -0.142 0.000 1.175 187 L HN 0.680 nan 8.230 nan 0.000 0.448 188 N N 0.808 119.337 118.700 -0.284 0.000 2.135 188 N HA -0.025 4.715 4.740 -0.000 0.000 0.186 188 N C -0.257 174.791 175.510 -0.769 0.000 1.027 188 N CA 1.116 53.842 53.050 -0.540 0.000 0.849 188 N CB 0.117 38.211 38.487 -0.655 0.000 1.002 188 N HN 0.499 nan 8.380 nan 0.000 0.425 189 H N -0.656 118.307 119.070 -0.179 0.000 3.046 189 H HA 0.199 4.755 4.556 -0.000 0.000 0.361 189 H C -1.160 173.868 175.328 -0.500 0.000 1.235 189 H CA -0.686 55.215 56.048 -0.244 0.000 1.146 189 H CB 0.998 30.669 29.762 -0.152 0.000 1.859 189 H HN -0.067 nan 8.280 nan 0.000 0.548 190 D N 2.266 122.349 120.400 -0.529 0.000 2.688 190 D HA 0.109 4.749 4.640 -0.000 0.000 0.228 190 D C 0.758 176.650 176.300 -0.680 0.000 1.116 190 D CA 0.264 53.514 54.000 -1.251 0.000 1.023 190 D CB 0.714 40.874 40.800 -1.066 0.000 1.100 190 D HN 0.292 nan 8.370 nan 0.000 0.487 191 L N 0.109 121.022 121.223 -0.516 0.000 3.794 191 L HA 0.301 4.641 4.340 -0.000 0.000 0.185 191 L C -0.479 176.286 176.870 -0.175 0.000 1.179 191 L CA 0.110 54.833 54.840 -0.194 0.000 0.903 191 L CB 0.086 42.107 42.059 -0.063 0.000 1.582 191 L HN -0.029 nan 8.230 nan 0.000 0.677 192 Y N -1.507 118.772 120.300 -0.035 0.000 2.392 192 Y HA 0.209 4.758 4.550 -0.000 0.000 0.323 192 Y C -0.826 175.050 175.900 -0.040 0.000 1.291 192 Y CA -0.089 58.038 58.100 0.046 0.000 1.345 192 Y CB 0.533 39.045 38.460 0.086 0.000 1.320 192 Y HN 0.142 nan 8.280 nan 0.000 0.518 193 W N 3.067 124.630 121.300 0.438 0.000 1.606 193 W HA 0.238 4.898 4.660 -0.000 0.000 0.455 193 W C -0.437 176.190 176.519 0.181 0.000 0.711 193 W CA -0.411 57.154 57.345 0.366 0.000 1.876 193 W CB -0.317 29.445 29.460 0.503 0.000 1.776 193 W HN 0.267 nan 8.180 nan 0.000 0.229 194 Q N 2.868 122.779 119.800 0.185 0.000 2.293 194 Q HA 0.697 5.037 4.340 -0.000 0.000 0.261 194 Q C -0.231 175.742 176.000 -0.044 0.000 0.960 194 Q CA -0.823 55.003 55.803 0.038 0.000 0.882 194 Q CB 1.975 30.722 28.738 0.015 0.000 1.275 194 Q HN 0.516 nan 8.270 nan 0.000 0.445 195 I N -1.601 118.918 120.570 -0.086 0.000 2.934 195 I HA 0.556 4.726 4.170 -0.000 0.000 0.306 195 I C -0.905 175.141 176.117 -0.120 0.000 1.110 195 I CA -1.035 60.205 61.300 -0.101 0.000 1.019 195 I CB 2.647 40.593 38.000 -0.090 0.000 1.227 195 I HN 0.396 nan 8.210 nan 0.000 0.434 196 T N 5.690 120.185 114.554 -0.099 0.000 2.771 196 T HA 0.681 5.031 4.350 -0.000 0.000 0.291 196 T C -0.189 174.473 174.700 -0.064 0.000 0.954 196 T CA -0.222 61.829 62.100 -0.082 0.000 1.045 196 T CB 0.725 69.553 68.868 -0.068 0.000 0.917 196 T HN 0.373 nan 8.240 nan 0.000 0.484 197 L N 2.013 123.197 121.223 -0.065 0.000 2.359 197 L HA 0.530 4.870 4.340 -0.000 0.000 0.256 197 L C -0.841 175.987 176.870 -0.070 0.000 1.026 197 L CA -1.273 53.544 54.840 -0.038 0.000 0.828 197 L CB 2.241 44.304 42.059 0.007 0.000 1.406 197 L HN 0.403 nan 8.230 nan 0.000 0.413 198 D N 1.501 121.825 120.400 -0.127 0.000 2.313 198 D HA 0.467 5.107 4.640 -0.000 0.000 0.239 198 D C -0.294 175.743 176.300 -0.438 0.000 1.142 198 D CA 0.110 53.945 54.000 -0.275 0.000 0.847 198 D CB 1.757 42.317 40.800 -0.399 0.000 1.082 198 D HN 0.532 nan 8.370 nan 0.000 0.480 199 A N 3.966 126.551 122.820 -0.392 0.000 2.269 199 A HA 0.385 4.705 4.320 -0.000 0.000 0.302 199 A C -0.568 176.938 177.584 -0.129 0.000 1.266 199 A CA -0.320 51.344 52.037 -0.621 0.000 0.894 199 A CB 0.067 18.462 19.000 -1.009 0.000 1.147 199 A HN 0.699 nan 8.150 nan 0.000 0.537 200 H N 1.025 119.922 119.070 -0.290 0.000 2.609 200 H HA 0.540 5.096 4.556 -0.000 0.000 0.344 200 H C -1.269 174.028 175.328 -0.052 0.000 1.040 200 H CA -0.892 55.114 56.048 -0.071 0.000 1.216 200 H CB 2.226 31.936 29.762 -0.087 0.000 1.529 200 H HN 0.349 nan 8.280 nan 0.000 0.519 201 V N 3.970 123.958 119.914 0.123 0.000 2.538 201 V HA 0.343 4.463 4.120 -0.000 0.000 0.265 201 V C 0.741 176.776 176.094 -0.098 0.000 0.977 201 V CA 0.241 62.521 62.300 -0.033 0.000 0.852 201 V CB 0.599 32.390 31.823 -0.053 0.000 1.058 201 V HN 1.247 nan 8.190 nan 0.000 0.462 202 G N 4.023 112.773 108.800 -0.083 0.000 2.536 202 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.277 202 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.277 202 G C 0.884 175.704 174.900 -0.134 0.000 1.155 202 G CA 0.847 45.887 45.100 -0.099 0.000 0.960 202 G HN 0.707 nan 8.290 nan 0.000 0.544 203 N N 0.418 119.033 118.700 -0.142 0.000 2.353 203 N HA 0.172 4.912 4.740 -0.000 0.000 0.185 203 N C 0.775 176.181 175.510 -0.174 0.000 1.098 203 N CA -0.039 52.920 53.050 -0.153 0.000 0.872 203 N CB -0.065 38.351 38.487 -0.119 0.000 0.970 203 N HN 0.558 nan 8.380 nan 0.000 0.467 204 I N 3.223 123.669 120.570 -0.206 0.000 2.372 204 I HA 0.082 4.252 4.170 -0.000 0.000 0.298 204 I C -0.169 175.891 176.117 -0.095 0.000 1.137 204 I CA 0.062 61.195 61.300 -0.278 0.000 1.314 204 I CB 0.404 38.040 38.000 -0.607 0.000 1.444 204 I HN 0.045 nan 8.210 nan 0.000 0.541 205 M N 7.226 126.822 119.600 -0.007 0.000 2.472 205 M HA 0.444 4.924 4.480 -0.000 0.000 0.331 205 M C -0.626 175.861 176.300 0.311 0.000 1.170 205 M CA -0.911 54.505 55.300 0.193 0.000 1.009 205 M CB 2.230 34.830 32.600 -0.001 0.000 1.672 205 M HN 0.371 nan 8.290 nan 0.000 0.453 206 L N 2.303 123.766 121.223 0.400 0.000 2.511 206 L HA 0.363 4.703 4.340 -0.000 0.000 0.252 206 L C -0.381 176.600 176.870 0.184 0.000 1.542 206 L CA 0.110 55.146 54.840 0.327 0.000 0.822 206 L CB 0.396 42.753 42.059 0.497 0.000 1.050 206 L HN 0.713 nan 8.230 nan 0.000 0.516 207 E N 2.066 122.361 120.200 0.157 0.000 2.565 207 E HA -0.081 4.269 4.350 -0.000 0.000 0.268 207 E C -0.031 176.598 176.600 0.049 0.000 1.000 207 E CA 0.528 56.978 56.400 0.084 0.000 0.964 207 E CB 0.207 29.962 29.700 0.093 0.000 0.955 207 E HN 0.239 nan 8.360 nan 0.000 0.459 208 K N -0.499 119.904 120.400 0.006 0.000 3.451 208 K HA -0.238 4.082 4.320 -0.000 0.000 0.273 208 K C -0.655 175.952 176.600 0.011 0.000 0.944 208 K CA 0.228 56.514 56.287 -0.001 0.000 0.734 208 K CB -1.404 31.101 32.500 0.009 0.000 1.437 208 K HN 0.524 nan 8.250 nan 0.000 0.454 209 A N 1.315 124.137 122.820 0.003 0.000 2.316 209 A HA 0.369 4.689 4.320 -0.000 0.000 0.284 209 A C 0.168 177.752 177.584 0.000 0.000 1.115 209 A CA -0.510 51.554 52.037 0.045 0.000 0.812 209 A CB 0.647 19.697 19.000 0.083 0.000 1.064 209 A HN 0.433 nan 8.150 nan 0.000 0.489 210 N N 0.332 119.039 118.700 0.011 0.000 2.442 210 N HA 0.321 5.061 4.740 -0.000 0.000 0.265 210 N C -1.163 174.293 175.510 -0.090 0.000 1.138 210 N CA 0.068 53.078 53.050 -0.066 0.000 0.956 210 N CB 0.191 38.624 38.487 -0.090 0.000 1.067 210 N HN 0.518 nan 8.380 nan 0.000 0.474 211 C N 4.659 123.867 119.300 -0.154 0.000 2.369 211 C HA 0.532 4.992 4.460 -0.000 0.000 0.322 211 C C 0.099 174.952 174.990 -0.228 0.000 1.258 211 C CA -0.976 57.905 59.018 -0.228 0.000 1.487 211 C CB -0.272 27.244 27.740 -0.374 0.000 2.165 211 C HN 0.629 nan 8.230 nan 0.000 0.483 212 I N 3.131 123.557 120.570 -0.239 0.000 2.362 212 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 212 I C -0.325 175.734 176.117 -0.096 0.000 0.994 212 I CA -0.404 60.813 61.300 -0.138 0.000 1.158 212 I CB 1.460 39.324 38.000 -0.227 0.000 1.315 212 I HN 0.328 nan 8.210 nan 0.000 0.451 213 V N 5.049 124.989 119.914 0.042 0.000 2.338 213 V HA 0.116 4.236 4.120 -0.000 0.000 0.255 213 V C -0.039 176.180 176.094 0.208 0.000 1.082 213 V CA -0.122 62.223 62.300 0.076 0.000 0.951 213 V CB 0.374 32.291 31.823 0.157 0.000 1.102 213 V HN 0.615 nan 8.190 nan 0.000 0.489 214 D N 3.387 123.848 120.400 0.101 0.000 2.427 214 D HA 0.182 4.822 4.640 -0.000 0.000 0.226 214 D C 1.295 177.615 176.300 0.035 0.000 1.076 214 D CA -0.034 54.029 54.000 0.106 0.000 0.849 214 D CB 1.874 42.727 40.800 0.088 0.000 1.052 214 D HN 0.534 nan 8.370 nan 0.000 0.515 215 S N 1.526 117.208 115.700 -0.030 0.000 2.515 215 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 215 S C 1.664 176.152 174.600 -0.187 0.000 0.987 215 S CA 0.517 58.635 58.200 -0.136 0.000 0.936 215 S CB 0.175 63.112 63.200 -0.438 0.000 0.766 215 S HN 0.396 nan 8.310 nan 0.000 0.528 216 G N 0.316 109.040 108.800 -0.127 0.000 3.141 216 G HA2 0.308 4.268 3.960 -0.000 0.000 0.218 216 G HA3 0.308 4.268 3.960 -0.000 0.000 0.218 216 G C -0.009 174.834 174.900 -0.096 0.000 1.170 216 G CA -0.168 44.832 45.100 -0.166 0.000 0.769 216 G HN 0.457 nan 8.290 nan 0.000 0.546 217 T N 0.464 114.993 114.554 -0.041 0.000 2.779 217 T HA 0.342 4.692 4.350 -0.000 0.000 0.280 217 T C 1.294 175.997 174.700 0.005 0.000 0.987 217 T CA -0.109 61.994 62.100 0.005 0.000 0.966 217 T CB 1.644 70.536 68.868 0.039 0.000 0.933 217 T HN 0.157 nan 8.240 nan 0.000 0.442 218 S N 1.384 117.093 115.700 0.015 0.000 2.593 218 S HA 0.471 4.941 4.470 -0.000 0.000 0.217 218 S C 0.766 175.404 174.600 0.063 0.000 0.966 218 S CA -0.366 57.852 58.200 0.030 0.000 0.914 218 S CB 0.120 63.336 63.200 0.027 0.000 0.776 218 S HN 0.792 nan 8.310 nan 0.000 0.523 219 A N 0.901 123.762 122.820 0.068 0.000 2.437 219 A HA 0.779 5.099 4.320 -0.000 0.000 0.288 219 A C -0.820 176.802 177.584 0.062 0.000 1.201 219 A CA -0.823 51.266 52.037 0.087 0.000 0.795 219 A CB 0.778 19.837 19.000 0.098 0.000 1.359 219 A HN 0.274 nan 8.150 nan 0.000 0.435 220 I N 1.673 122.270 120.570 0.045 0.000 2.328 220 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 220 I C 0.051 176.153 176.117 -0.025 0.000 1.012 220 I CA 0.219 61.486 61.300 -0.055 0.000 1.195 220 I CB 0.593 38.461 38.000 -0.220 0.000 1.350 220 I HN 0.523 nan 8.210 nan 0.000 0.464 221 T N 6.102 120.641 114.554 -0.024 0.000 2.806 221 T HA 0.450 4.800 4.350 -0.000 0.000 0.290 221 T C -0.190 174.421 174.700 -0.147 0.000 0.966 221 T CA -0.128 61.963 62.100 -0.013 0.000 1.060 221 T CB 1.647 70.543 68.868 0.047 0.000 0.927 221 T HN 0.372 nan 8.240 nan 0.000 0.485 222 V N 6.257 126.050 119.914 -0.202 0.000 3.001 222 V HA 0.689 4.809 4.120 -0.000 0.000 0.314 222 V C -2.372 173.479 176.094 -0.404 0.000 1.099 222 V CA -2.704 59.240 62.300 -0.593 0.000 0.989 222 V CB 2.587 34.296 31.823 -0.190 0.000 1.040 222 V HN 0.646 nan 8.190 nan 0.000 0.434 223 P HA 0.164 nan 4.420 nan 0.000 0.272 223 P C 0.654 177.958 177.300 0.007 0.000 1.223 223 P CA 0.186 63.193 63.100 -0.155 0.000 0.784 223 P CB 0.823 32.451 31.700 -0.119 0.000 0.923 224 T N 1.580 116.157 114.554 0.038 0.000 2.624 224 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 224 T C 1.268 176.015 174.700 0.078 0.000 1.041 224 T CA 2.658 64.793 62.100 0.058 0.000 1.159 224 T CB -1.099 67.792 68.868 0.039 0.000 0.863 224 T HN 0.680 nan 8.240 nan 0.000 0.434 225 D N -0.105 120.344 120.400 0.083 0.000 2.264 225 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 225 D C 1.823 178.178 176.300 0.091 0.000 0.966 225 D CA 0.503 54.545 54.000 0.070 0.000 0.864 225 D CB -0.555 40.281 40.800 0.060 0.000 0.933 225 D HN 0.411 nan 8.370 nan 0.000 0.499 226 F N 0.680 120.631 119.950 0.002 0.000 2.146 226 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 226 F C 1.947 177.753 175.800 0.009 0.000 1.096 226 F CA 0.681 58.696 58.000 0.026 0.000 1.275 226 F CB -0.230 38.794 39.000 0.040 0.000 1.008 226 F HN 0.040 nan 8.300 nan 0.000 0.480 227 L N 0.974 122.354 121.223 0.261 0.000 2.046 227 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 227 L C 2.003 178.880 176.870 0.012 0.000 1.077 227 L CA 1.869 56.795 54.840 0.143 0.000 0.747 227 L CB -1.208 40.920 42.059 0.114 0.000 0.896 227 L HN 0.084 nan 8.230 nan 0.000 0.432 228 N N 0.032 118.738 118.700 0.009 0.000 2.142 228 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 228 N C 1.771 177.240 175.510 -0.069 0.000 1.023 228 N CA 1.460 54.494 53.050 -0.027 0.000 0.852 228 N CB -0.222 38.261 38.487 -0.006 0.000 0.998 228 N HN 0.465 nan 8.380 nan 0.000 0.424 229 K N 1.117 121.456 120.400 -0.101 0.000 2.026 229 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 229 K C 2.230 178.723 176.600 -0.179 0.000 1.048 229 K CA 1.366 57.560 56.287 -0.156 0.000 0.929 229 K CB -0.182 32.176 32.500 -0.236 0.000 0.713 229 K HN 0.316 nan 8.250 nan 0.000 0.439 230 M N -0.202 119.274 119.600 -0.206 0.000 2.394 230 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 230 M C 1.708 177.929 176.300 -0.132 0.000 1.073 230 M CA 1.485 56.678 55.300 -0.178 0.000 1.111 230 M CB -0.372 32.128 32.600 -0.167 0.000 1.401 230 M HN 0.000 nan 8.290 nan 0.000 0.448 231 L N 0.603 121.749 121.223 -0.130 0.000 2.141 231 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 231 L C 2.948 179.759 176.870 -0.098 0.000 1.094 231 L CA 0.895 55.648 54.840 -0.145 0.000 0.763 231 L CB -0.609 41.338 42.059 -0.186 0.000 0.908 231 L HN 0.408 nan 8.230 nan 0.000 0.437 232 Q N 0.931 120.680 119.800 -0.086 0.000 2.047 232 Q HA -0.210 4.130 4.340 -0.000 0.000 0.211 232 Q C 0.692 176.658 176.000 -0.057 0.000 1.005 232 Q CA 1.646 57.410 55.803 -0.065 0.000 0.866 232 Q CB -0.658 28.038 28.738 -0.070 0.000 0.938 232 Q HN 0.666 nan 8.270 nan 0.000 0.414 233 N N 0.806 119.466 118.700 -0.066 0.000 3.083 233 N HA 0.303 5.043 4.740 -0.000 0.000 0.260 233 N C -0.630 174.850 175.510 -0.050 0.000 1.163 233 N CA -0.057 52.961 53.050 -0.053 0.000 1.060 233 N CB 0.749 39.201 38.487 -0.058 0.000 1.345 233 N HN 0.022 nan 8.380 nan 0.000 0.515 234 L N 1.267 122.466 121.223 -0.040 0.000 2.830 234 L HA 0.195 4.535 4.340 -0.000 0.000 0.259 234 L C -2.030 174.830 176.870 -0.018 0.000 0.926 234 L CA -0.689 54.132 54.840 -0.032 0.000 0.993 234 L CB 1.876 43.903 42.059 -0.052 0.000 1.589 234 L HN 0.379 nan 8.230 nan 0.000 0.460 235 D N 4.632 125.033 120.400 0.001 0.000 2.443 235 D HA 0.530 5.170 4.640 -0.000 0.000 0.221 235 D C -0.192 176.131 176.300 0.037 0.000 1.097 235 D CA -0.237 53.774 54.000 0.018 0.000 0.865 235 D CB 1.580 42.391 40.800 0.019 0.000 1.034 235 D HN 0.528 nan 8.370 nan 0.000 0.511 236 V N -1.096 118.852 119.914 0.057 0.000 3.078 236 V HA 0.614 4.734 4.120 -0.000 0.000 0.311 236 V C -0.485 175.707 176.094 0.162 0.000 1.138 236 V CA -1.236 61.128 62.300 0.107 0.000 1.007 236 V CB 1.986 33.873 31.823 0.108 0.000 1.045 236 V HN 0.373 nan 8.190 nan 0.000 0.432 237 I N 2.368 123.046 120.570 0.179 0.000 2.321 237 I HA 0.454 4.624 4.170 -0.000 0.000 0.291 237 I C 0.248 176.469 176.117 0.174 0.000 0.998 237 I CA -0.367 61.025 61.300 0.153 0.000 1.227 237 I CB 1.341 39.400 38.000 0.098 0.000 1.368 237 I HN 0.760 nan 8.210 nan 0.000 0.466 238 K N 5.509 125.979 120.400 0.117 0.000 2.185 238 K HA 0.415 4.735 4.320 -0.000 0.000 0.271 238 K C -0.805 175.726 176.600 -0.116 0.000 1.013 238 K CA -0.518 55.686 56.287 -0.138 0.000 0.943 238 K CB 1.251 33.645 32.500 -0.176 0.000 0.998 238 K HN 0.373 nan 8.250 nan 0.000 0.468 239 V N 6.088 125.896 119.914 -0.176 0.000 2.432 239 V HA 0.158 4.278 4.120 -0.000 0.000 0.271 239 V C -2.134 173.931 176.094 -0.048 0.000 1.046 239 V CA -1.909 60.363 62.300 -0.048 0.000 0.945 239 V CB 0.869 32.717 31.823 0.043 0.000 0.992 239 V HN 0.841 nan 8.190 nan 0.000 0.471 240 P HA -0.054 nan 4.420 nan 0.000 0.249 240 P C -0.059 177.378 177.300 0.228 0.000 1.140 240 P CA 0.559 63.739 63.100 0.133 0.000 0.803 240 P CB -0.404 31.391 31.700 0.158 0.000 0.745 241 F N 0.947 120.846 119.950 -0.086 0.000 3.027 241 F HA -0.217 4.310 4.527 -0.000 0.000 0.276 241 F C 0.189 175.897 175.800 -0.152 0.000 0.967 241 F CA 0.767 58.708 58.000 -0.099 0.000 0.929 241 F CB -1.595 37.368 39.000 -0.061 0.000 0.873 241 F HN 0.269 nan 8.300 nan 0.000 0.787 242 L N 0.933 122.055 121.223 -0.169 0.000 2.505 242 L HA 0.386 4.726 4.340 -0.000 0.000 0.259 242 L C -2.053 174.430 176.870 -0.645 0.000 0.952 242 L CA -1.667 52.923 54.840 -0.416 0.000 0.840 242 L CB 2.852 44.712 42.059 -0.333 0.000 1.358 242 L HN -0.344 nan 8.230 nan 0.000 0.409 243 P HA 0.149 nan 4.420 nan 0.000 0.235 243 P C -0.947 176.026 177.300 -0.544 0.000 1.725 243 P CA 0.163 62.896 63.100 -0.611 0.000 0.894 243 P CB -0.408 31.074 31.700 -0.364 0.000 1.704 244 F N 0.023 119.775 119.950 -0.330 0.000 2.579 244 F HA 0.534 5.061 4.527 -0.000 0.000 0.324 244 F C 0.206 175.667 175.800 -0.564 0.000 1.058 244 F CA -1.574 56.285 58.000 -0.234 0.000 0.944 244 F CB 0.928 39.891 39.000 -0.061 0.000 1.245 244 F HN -0.149 nan 8.300 nan 0.000 0.477 245 Y N -0.170 120.286 120.300 0.260 0.000 2.457 245 Y HA 0.648 5.198 4.550 -0.000 0.000 0.343 245 Y C -0.585 175.390 175.900 0.125 0.000 0.994 245 Y CA -1.326 56.867 58.100 0.155 0.000 1.031 245 Y CB 1.697 40.230 38.460 0.122 0.000 1.246 245 Y HN 0.285 nan 8.280 nan 0.000 0.449 246 V N 2.628 122.674 119.914 0.219 0.000 2.539 246 V HA 0.744 4.864 4.120 -0.000 0.000 0.292 246 V C -0.188 175.983 176.094 0.128 0.000 1.045 246 V CA -0.214 62.170 62.300 0.140 0.000 0.945 246 V CB 1.742 33.622 31.823 0.095 0.000 0.993 246 V HN 0.953 nan 8.190 nan 0.000 0.464 247 T N 4.076 118.682 114.554 0.087 0.000 2.821 247 T HA 0.437 4.787 4.350 -0.000 0.000 0.306 247 T C -1.195 173.523 174.700 0.029 0.000 1.313 247 T CA -0.673 61.467 62.100 0.065 0.000 1.012 247 T CB 1.512 70.424 68.868 0.074 0.000 1.298 247 T HN 0.224 nan 8.240 nan 0.000 0.502 248 L N 1.630 122.867 121.223 0.025 0.000 2.331 248 L HA 0.202 4.542 4.340 -0.000 0.000 0.278 248 L C 1.527 178.391 176.870 -0.009 0.000 1.106 248 L CA 0.015 54.862 54.840 0.012 0.000 0.824 248 L CB 0.549 42.619 42.059 0.019 0.000 1.142 248 L HN 0.997 nan 8.230 nan 0.000 0.443 249 c N 1.531 120.110 118.600 -0.035 0.000 2.449 249 c HA -0.083 4.487 4.570 -0.000 0.000 0.283 249 c C 1.777 175.849 174.090 -0.030 0.000 1.453 249 c CA 0.502 56.782 56.329 -0.081 0.000 1.779 249 c CB -1.715 40.710 42.510 -0.141 0.000 1.779 249 c HN 0.955 nan 8.230 nan 0.000 0.546 250 N N 0.457 119.155 118.700 -0.002 0.000 2.230 250 N HA -0.024 4.716 4.740 -0.000 0.000 0.202 250 N C 0.136 175.651 175.510 0.007 0.000 1.119 250 N CA -0.147 52.906 53.050 0.004 0.000 0.851 250 N CB -0.513 37.981 38.487 0.012 0.000 0.990 250 N HN 0.318 nan 8.380 nan 0.000 0.497 251 N N 0.972 119.678 118.700 0.010 0.000 2.294 251 N HA -0.060 4.680 4.740 -0.000 0.000 0.263 251 N C 0.164 175.685 175.510 0.019 0.000 1.281 251 N CA 0.356 53.417 53.050 0.018 0.000 0.846 251 N CB 0.761 39.264 38.487 0.027 0.000 1.061 251 N HN 0.224 nan 8.380 nan 0.000 0.478 252 S N 3.579 119.290 115.700 0.018 0.000 2.387 252 S HA -0.002 4.468 4.470 -0.000 0.000 0.226 252 S C 1.197 175.809 174.600 0.021 0.000 1.026 252 S CA 0.724 58.935 58.200 0.018 0.000 0.972 252 S CB 0.153 63.362 63.200 0.014 0.000 0.814 252 S HN 0.572 nan 8.310 nan 0.000 0.477 253 K N 1.537 121.948 120.400 0.018 0.000 2.551 253 K HA 0.222 4.542 4.320 -0.000 0.000 0.192 253 K C 0.083 176.697 176.600 0.024 0.000 1.027 253 K CA -0.000 56.295 56.287 0.014 0.000 1.059 253 K CB -0.675 31.827 32.500 0.004 0.000 0.831 253 K HN 0.403 nan 8.250 nan 0.000 0.508 254 L N 4.237 125.488 121.223 0.047 0.000 2.462 254 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 254 L C -1.628 175.304 176.870 0.103 0.000 1.166 254 L CA -1.405 53.489 54.840 0.091 0.000 0.880 254 L CB 0.108 42.234 42.059 0.111 0.000 1.142 254 L HN -0.047 nan 8.230 nan 0.000 0.473 255 P HA 0.078 nan 4.420 nan 0.000 0.272 255 P C -0.694 176.679 177.300 0.122 0.000 1.230 255 P CA -0.296 62.815 63.100 0.017 0.000 0.788 255 P CB 0.855 32.468 31.700 -0.145 0.000 0.949 256 T N 2.082 116.678 114.554 0.070 0.000 2.815 256 T HA 0.398 4.748 4.350 -0.000 0.000 0.289 256 T C -0.079 174.701 174.700 0.134 0.000 1.000 256 T CA -0.134 62.092 62.100 0.210 0.000 0.958 256 T CB -0.134 68.848 68.868 0.190 0.000 0.944 256 T HN 0.100 nan 8.240 nan 0.000 0.442 257 F N 2.230 122.327 119.950 0.246 0.000 2.506 257 F HA 0.303 4.829 4.527 -0.000 0.000 0.351 257 F C 1.294 177.119 175.800 0.042 0.000 1.136 257 F CA -0.085 57.971 58.000 0.094 0.000 1.298 257 F CB 0.572 39.705 39.000 0.221 0.000 1.145 257 F HN 0.438 nan 8.300 nan 0.000 0.593 258 E N 2.305 122.468 120.200 -0.062 0.000 2.281 258 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 258 E C -1.619 174.744 176.600 -0.394 0.000 0.893 258 E CA -0.548 55.824 56.400 -0.047 0.000 0.798 258 E CB 1.433 31.156 29.700 0.038 0.000 1.245 258 E HN 0.314 nan 8.360 nan 0.000 0.410 259 F N 1.357 121.328 119.950 0.035 0.000 2.507 259 F HA 0.466 4.993 4.527 -0.000 0.000 0.325 259 F C 0.494 176.233 175.800 -0.102 0.000 1.116 259 F CA -0.530 57.420 58.000 -0.082 0.000 0.930 259 F CB 2.128 41.101 39.000 -0.045 0.000 1.146 259 F HN 0.216 nan 8.300 nan 0.000 0.447 260 T N -1.093 113.431 114.554 -0.049 0.000 2.883 260 T HA 0.870 5.220 4.350 -0.000 0.000 0.296 260 T C -0.544 174.106 174.700 -0.082 0.000 1.117 260 T CA -0.744 61.283 62.100 -0.122 0.000 1.006 260 T CB 1.872 70.651 68.868 -0.148 0.000 1.191 260 T HN 0.711 nan 8.240 nan 0.000 0.508 261 S N 0.021 115.670 115.700 -0.086 0.000 2.776 261 S HA 0.472 4.942 4.470 -0.000 0.000 0.292 261 S C 0.592 175.164 174.600 -0.045 0.000 1.187 261 S CA -0.944 57.232 58.200 -0.039 0.000 0.834 261 S CB 1.215 64.421 63.200 0.010 0.000 1.199 261 S HN 0.756 nan 8.310 nan 0.000 0.514 262 E N 0.895 121.082 120.200 -0.021 0.000 2.106 262 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 262 E C 1.293 177.882 176.600 -0.019 0.000 0.984 262 E CA 1.558 57.948 56.400 -0.017 0.000 0.806 262 E CB -0.528 29.169 29.700 -0.004 0.000 0.750 262 E HN 0.675 nan 8.360 nan 0.000 0.458 263 N N -0.034 118.660 118.700 -0.009 0.000 2.354 263 N HA 0.030 4.770 4.740 -0.000 0.000 0.179 263 N C 0.451 175.936 175.510 -0.042 0.000 1.021 263 N CA 0.882 53.933 53.050 0.002 0.000 0.887 263 N CB 0.548 39.064 38.487 0.049 0.000 0.974 263 N HN 0.095 nan 8.380 nan 0.000 0.437 264 G N -0.494 108.223 108.800 -0.138 0.000 2.547 264 G HA2 0.332 4.292 3.960 -0.000 0.000 0.291 264 G HA3 0.332 4.292 3.960 -0.000 0.000 0.291 264 G C -2.006 172.510 174.900 -0.640 0.000 1.471 264 G CA -0.785 44.111 45.100 -0.340 0.000 0.798 264 G HN -0.044 nan 8.290 nan 0.000 0.504 265 K N 0.294 120.296 120.400 -0.664 0.000 2.323 265 K HA 0.666 4.986 4.320 -0.000 0.000 0.259 265 K C -1.496 174.727 176.600 -0.629 0.000 0.947 265 K CA -0.737 55.227 56.287 -0.537 0.000 0.819 265 K CB 1.254 33.636 32.500 -0.196 0.000 1.109 265 K HN 0.457 nan 8.250 nan 0.000 0.429 266 Y N 0.785 121.135 120.300 0.084 0.000 2.446 266 Y HA 0.367 4.917 4.550 -0.000 0.000 0.345 266 Y C 0.161 176.238 175.900 0.295 0.000 0.984 266 Y CA -0.837 57.316 58.100 0.088 0.000 1.058 266 Y CB 2.236 40.643 38.460 -0.088 0.000 1.220 266 Y HN 0.584 nan 8.280 nan 0.000 0.455 267 T N 0.269 115.144 114.554 0.535 0.000 2.900 267 T HA 0.711 5.061 4.350 -0.000 0.000 0.295 267 T C -1.639 173.378 174.700 0.530 0.000 1.044 267 T CA -0.770 61.619 62.100 0.481 0.000 0.995 267 T CB 1.904 70.962 68.868 0.316 0.000 1.072 267 T HN 0.441 nan 8.240 nan 0.000 0.473 268 L N 2.161 123.730 121.223 0.576 0.000 2.427 268 L HA 0.582 4.922 4.340 -0.000 0.000 0.264 268 L C -0.761 176.502 176.870 0.655 0.000 0.989 268 L CA -0.405 54.777 54.840 0.570 0.000 0.865 268 L CB 1.300 43.767 42.059 0.681 0.000 1.209 268 L HN 0.750 nan 8.230 nan 0.000 0.430 269 E N 5.477 125.984 120.200 0.512 0.000 2.345 269 E HA 0.355 4.705 4.350 -0.000 0.000 0.259 269 E C -1.758 174.955 176.600 0.188 0.000 1.117 269 E CA -1.642 54.998 56.400 0.400 0.000 0.913 269 E CB 0.154 30.027 29.700 0.288 0.000 1.057 269 E HN 0.352 nan 8.360 nan 0.000 0.432 270 P HA -0.193 nan 4.420 nan 0.000 0.218 270 P C 0.208 177.169 177.300 -0.566 0.000 1.146 270 P CA 1.222 63.807 63.100 -0.859 0.000 0.813 270 P CB 0.350 31.860 31.700 -0.315 0.000 0.778 271 E N -1.041 119.006 120.200 -0.256 0.000 2.209 271 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 271 E C 1.710 178.113 176.600 -0.329 0.000 0.993 271 E CA 1.270 57.505 56.400 -0.274 0.000 0.819 271 E CB -0.922 28.576 29.700 -0.337 0.000 0.745 271 E HN 0.479 nan 8.360 nan 0.000 0.477 272 Y N -1.733 118.501 120.300 -0.111 0.000 2.503 272 Y HA -0.004 4.546 4.550 0.000 0.000 0.277 272 Y C 1.611 177.555 175.900 0.072 0.000 1.102 272 Y CA 0.590 58.690 58.100 0.000 0.000 1.261 272 Y CB 0.031 38.535 38.460 0.074 0.000 1.096 272 Y HN 0.225 nan 8.280 nan 0.000 0.546 273 Y N -2.134 118.334 120.300 0.280 0.000 2.507 273 Y HA 0.368 4.918 4.550 -0.000 0.000 0.263 273 Y C 0.412 176.396 175.900 0.141 0.000 1.093 273 Y CA -1.028 57.201 58.100 0.215 0.000 1.285 273 Y CB -0.786 37.833 38.460 0.265 0.000 1.115 273 Y HN -0.244 nan 8.280 nan 0.000 0.533 274 L N 2.931 124.123 121.223 -0.052 0.000 2.506 274 L HA -0.011 4.329 4.340 -0.000 0.000 0.281 274 L C 0.370 177.220 176.870 -0.034 0.000 1.228 274 L CA 0.597 55.422 54.840 -0.025 0.000 0.850 274 L CB 0.530 42.441 42.059 -0.248 0.000 1.110 274 L HN 0.367 nan 8.230 nan 0.000 0.496 275 Q N 2.657 122.437 119.800 -0.033 0.000 2.425 275 Q HA 0.201 4.541 4.340 -0.000 0.000 0.254 275 Q C -0.848 175.100 176.000 -0.086 0.000 1.032 275 Q CA -0.832 54.955 55.803 -0.026 0.000 0.798 275 Q CB 0.601 29.342 28.738 0.005 0.000 1.210 275 Q HN 0.525 nan 8.270 nan 0.000 0.491 276 H N 2.738 121.783 119.070 -0.043 0.000 3.038 276 H HA -0.042 4.514 4.556 -0.000 0.000 0.338 276 H C 0.100 175.401 175.328 -0.044 0.000 1.041 276 H CA 0.661 56.681 56.048 -0.045 0.000 1.394 276 H CB 0.664 30.386 29.762 -0.066 0.000 1.357 276 H HN 0.542 nan 8.280 nan 0.000 0.600 277 I N 3.177 123.787 120.570 0.067 0.000 3.176 277 I HA 0.032 4.202 4.170 -0.000 0.000 0.339 277 I C 1.286 177.429 176.117 0.044 0.000 1.505 277 I CA -0.015 61.306 61.300 0.035 0.000 0.969 277 I CB 0.160 38.170 38.000 0.016 0.000 1.636 277 I HN 0.663 nan 8.210 nan 0.000 0.523 278 E N 2.216 122.452 120.200 0.060 0.000 2.130 278 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 278 E C 1.405 178.019 176.600 0.024 0.000 0.998 278 E CA 1.914 58.340 56.400 0.043 0.000 0.806 278 E CB 0.148 29.863 29.700 0.025 0.000 0.738 278 E HN 0.513 nan 8.360 nan 0.000 0.459 279 D N -1.195 119.214 120.400 0.016 0.000 2.371 279 D HA -0.064 4.576 4.640 -0.000 0.000 0.234 279 D C 1.275 177.585 176.300 0.017 0.000 1.049 279 D CA 0.277 54.285 54.000 0.013 0.000 0.907 279 D CB 0.182 40.987 40.800 0.008 0.000 0.891 279 D HN 0.192 nan 8.370 nan 0.000 0.531 280 V N -0.892 119.035 119.914 0.021 0.000 2.996 280 V HA 0.445 4.565 4.120 -0.000 0.000 0.235 280 V C 1.111 177.219 176.094 0.024 0.000 1.205 280 V CA 0.733 63.046 62.300 0.023 0.000 1.225 280 V CB 0.922 32.760 31.823 0.025 0.000 0.995 280 V HN 0.428 nan 8.190 nan 0.000 0.484 281 G N -0.909 107.907 108.800 0.027 0.000 2.746 281 G HA2 0.505 4.465 3.960 -0.000 0.000 0.297 281 G HA3 0.505 4.465 3.960 -0.000 0.000 0.297 281 G C -2.652 172.267 174.900 0.032 0.000 1.426 281 G CA -0.659 44.457 45.100 0.027 0.000 0.989 281 G HN -0.048 nan 8.290 nan 0.000 0.520 282 P HA -0.091 nan 4.420 nan 0.000 0.213 282 P C 1.689 179.014 177.300 0.043 0.000 1.176 282 P CA 2.198 65.315 63.100 0.030 0.000 0.919 282 P CB 0.338 32.051 31.700 0.022 0.000 0.791 283 G N -1.801 107.022 108.800 0.040 0.000 3.702 283 G HA2 0.301 4.261 3.960 -0.000 0.000 0.288 283 G HA3 0.301 4.261 3.960 -0.000 0.000 0.288 283 G C -0.067 174.858 174.900 0.042 0.000 1.193 283 G CA -0.051 45.078 45.100 0.048 0.000 0.952 283 G HN 0.022 nan 8.290 nan 0.000 0.544 284 L N 0.641 121.890 121.223 0.043 0.000 2.431 284 L HA 0.796 5.136 4.340 -0.000 0.000 0.260 284 L C 0.545 177.403 176.870 -0.020 0.000 1.098 284 L CA -1.122 53.729 54.840 0.018 0.000 0.800 284 L CB 1.338 43.413 42.059 0.027 0.000 1.210 284 L HN 0.402 nan 8.230 nan 0.000 0.465 285 c N -0.903 117.665 118.600 -0.053 0.000 3.034 285 c HA 0.489 5.059 4.570 -0.000 0.000 0.336 285 c C -0.734 173.337 174.090 -0.031 0.000 1.304 285 c CA -1.418 54.844 56.329 -0.112 0.000 1.197 285 c CB 0.743 43.021 42.510 -0.386 0.000 1.373 285 c HN 0.614 nan 8.230 nan 0.000 0.459 286 M N 1.581 121.177 119.600 -0.007 0.000 2.367 286 M HA 0.333 4.813 4.480 -0.000 0.000 0.339 286 M C 1.050 177.426 176.300 0.127 0.000 1.177 286 M CA -0.547 54.792 55.300 0.065 0.000 1.068 286 M CB 1.200 33.816 32.600 0.027 0.000 1.602 286 M HN 0.939 nan 8.290 nan 0.000 0.457 287 L N 3.073 124.426 121.223 0.217 0.000 1.990 287 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 287 L C 1.176 178.244 176.870 0.330 0.000 1.072 287 L CA 2.178 57.189 54.840 0.284 0.000 0.755 287 L CB -0.443 41.791 42.059 0.290 0.000 0.889 287 L HN 1.016 nan 8.230 nan 0.000 0.432 288 N N -1.251 117.610 118.700 0.267 0.000 2.818 288 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 288 N C -0.464 175.176 175.510 0.217 0.000 1.108 288 N CA 0.475 53.661 53.050 0.227 0.000 0.745 288 N CB -0.948 37.675 38.487 0.227 0.000 1.104 288 N HN 0.366 nan 8.380 nan 0.000 0.557 289 I N 2.307 123.007 120.570 0.218 0.000 2.390 289 I HA 0.343 4.513 4.170 -0.000 0.000 0.283 289 I C -0.073 176.172 176.117 0.214 0.000 1.016 289 I CA -0.614 60.788 61.300 0.170 0.000 1.151 289 I CB 1.155 39.253 38.000 0.162 0.000 1.293 289 I HN -0.040 nan 8.210 nan 0.000 0.458 290 I N 5.157 125.840 120.570 0.188 0.000 2.336 290 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 290 I C 0.920 177.118 176.117 0.134 0.000 0.991 290 I CA -0.445 60.978 61.300 0.205 0.000 1.227 290 I CB 1.251 39.379 38.000 0.213 0.000 1.366 290 I HN 0.520 nan 8.210 nan 0.000 0.466 291 G N 6.412 115.290 108.800 0.130 0.000 2.364 291 G HA2 0.430 4.390 3.960 -0.000 0.000 0.267 291 G HA3 0.430 4.390 3.960 -0.000 0.000 0.267 291 G C -0.898 174.036 174.900 0.056 0.000 1.233 291 G CA -0.113 45.033 45.100 0.077 0.000 0.885 291 G HN 0.473 nan 8.290 nan 0.000 0.490 292 L N 2.640 123.888 121.223 0.042 0.000 2.555 292 L HA 0.363 4.703 4.340 -0.000 0.000 0.264 292 L C -1.118 175.783 176.870 0.051 0.000 0.972 292 L CA -0.759 54.096 54.840 0.025 0.000 0.876 292 L CB 1.833 43.936 42.059 0.072 0.000 1.216 292 L HN 0.405 nan 8.230 nan 0.000 0.415 293 D N 4.617 125.000 120.400 -0.028 0.000 2.308 293 D HA 0.320 4.960 4.640 -0.000 0.000 0.251 293 D C -0.603 175.650 176.300 -0.079 0.000 1.127 293 D CA 0.541 54.554 54.000 0.021 0.000 0.876 293 D CB 0.986 41.787 40.800 0.003 0.000 1.176 293 D HN 0.186 nan 8.370 nan 0.000 0.446 294 F N 1.680 121.610 119.950 -0.034 0.000 2.541 294 F HA 0.260 4.787 4.527 -0.000 0.000 0.331 294 F C -0.940 174.857 175.800 -0.004 0.000 1.057 294 F CA -1.955 56.032 58.000 -0.022 0.000 0.975 294 F CB 0.934 39.912 39.000 -0.036 0.000 1.246 294 F HN 0.137 nan 8.300 nan 0.000 0.484 295 P HA -0.092 nan 4.420 nan 0.000 0.219 295 P C -0.156 177.217 177.300 0.123 0.000 1.146 295 P CA 1.283 64.453 63.100 0.116 0.000 0.808 295 P CB 0.305 32.063 31.700 0.096 0.000 0.779 296 V N 2.679 122.691 119.914 0.163 0.000 2.444 296 V HA 0.255 4.375 4.120 -0.000 0.000 0.294 296 V C -2.369 173.788 176.094 0.104 0.000 1.022 296 V CA -2.448 59.919 62.300 0.112 0.000 0.850 296 V CB 1.558 33.435 31.823 0.089 0.000 0.992 296 V HN -0.061 nan 8.190 nan 0.000 0.426 297 P HA 0.010 nan 4.420 nan 0.000 0.253 297 P C -0.172 177.142 177.300 0.023 0.000 1.159 297 P CA 0.747 63.895 63.100 0.080 0.000 0.779 297 P CB 0.139 31.906 31.700 0.112 0.000 0.745 298 T N 3.852 118.344 114.554 -0.103 0.000 2.907 298 T HA 0.617 4.967 4.350 -0.000 0.000 0.292 298 T C -0.581 173.922 174.700 -0.327 0.000 1.043 298 T CA -0.170 61.754 62.100 -0.294 0.000 1.003 298 T CB 0.924 69.219 68.868 -0.956 0.000 1.084 298 T HN 0.051 nan 8.240 nan 0.000 0.483 299 F N 1.053 120.801 119.950 -0.337 0.000 2.532 299 F HA 0.610 5.137 4.527 -0.000 0.000 0.321 299 F C -0.051 175.544 175.800 -0.342 0.000 1.089 299 F CA -1.246 56.593 58.000 -0.269 0.000 0.926 299 F CB 1.397 40.274 39.000 -0.205 0.000 1.168 299 F HN 0.325 nan 8.300 nan 0.000 0.459 300 I N 4.820 125.325 120.570 -0.109 0.000 2.388 300 I HA 0.228 4.398 4.170 -0.000 0.000 0.281 300 I C -0.727 175.292 176.117 -0.162 0.000 1.046 300 I CA -0.382 60.832 61.300 -0.142 0.000 1.187 300 I CB 0.690 38.658 38.000 -0.054 0.000 1.351 300 I HN 0.338 nan 8.210 nan 0.000 0.472 301 L N 6.476 127.520 121.223 -0.299 0.000 2.536 301 L HA 0.216 4.556 4.340 -0.000 0.000 0.282 301 L C 1.155 177.942 176.870 -0.139 0.000 1.147 301 L CA -0.093 54.504 54.840 -0.405 0.000 0.936 301 L CB -0.315 41.187 42.059 -0.929 0.000 1.279 301 L HN 0.635 nan 8.230 nan 0.000 0.461 302 G N 1.334 110.115 108.800 -0.033 0.000 2.543 302 G HA2 0.068 4.028 3.960 -0.000 0.000 0.267 302 G HA3 0.068 4.028 3.960 -0.000 0.000 0.267 302 G C 0.391 175.352 174.900 0.103 0.000 1.406 302 G CA -0.302 44.820 45.100 0.037 0.000 1.048 302 G HN 0.530 nan 8.290 nan 0.000 0.548 303 D N 0.280 120.734 120.400 0.090 0.000 2.191 303 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 303 D C -0.201 176.183 176.300 0.141 0.000 1.003 303 D CA 1.600 55.670 54.000 0.117 0.000 0.867 303 D CB -0.651 40.210 40.800 0.101 0.000 0.926 303 D HN 0.137 nan 8.370 nan 0.000 0.450 304 P HA -0.139 nan 4.420 nan 0.000 0.215 304 P C 1.375 178.804 177.300 0.215 0.000 1.153 304 P CA 0.824 64.059 63.100 0.225 0.000 0.853 304 P CB -0.076 31.793 31.700 0.282 0.000 0.788 305 F N -0.593 119.390 119.950 0.055 0.000 2.113 305 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 305 F C 2.192 178.020 175.800 0.047 0.000 1.103 305 F CA 1.580 59.603 58.000 0.037 0.000 1.248 305 F CB -0.602 38.351 39.000 -0.078 0.000 0.999 305 F HN -0.244 nan 8.300 nan 0.000 0.475 306 M N -0.518 119.184 119.600 0.169 0.000 2.229 306 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 306 M C 2.240 178.513 176.300 -0.046 0.000 1.063 306 M CA 1.294 56.627 55.300 0.056 0.000 1.114 306 M CB -0.439 32.209 32.600 0.080 0.000 1.387 306 M HN 0.043 nan 8.290 nan 0.000 0.420 307 R N 0.705 121.194 120.500 -0.019 0.000 2.237 307 R HA -0.138 4.202 4.340 -0.000 0.000 0.219 307 R C 2.061 178.321 176.300 -0.067 0.000 1.080 307 R CA 1.150 57.234 56.100 -0.026 0.000 0.995 307 R CB 0.102 30.444 30.300 0.070 0.000 0.875 307 R HN 0.306 nan 8.270 nan 0.000 0.462 308 K N -1.304 118.946 120.400 -0.249 0.000 2.329 308 K HA 0.018 4.338 4.320 -0.000 0.000 0.198 308 K C -0.558 175.672 176.600 -0.616 0.000 1.085 308 K CA 0.189 56.149 56.287 -0.545 0.000 0.961 308 K CB 0.446 32.205 32.500 -1.235 0.000 0.971 308 K HN -0.039 nan 8.250 nan 0.000 0.502 309 Y N 0.797 120.845 120.300 -0.420 0.000 2.342 309 Y HA 0.230 4.780 4.550 0.000 0.000 0.338 309 Y C -0.517 175.301 175.900 -0.137 0.000 0.965 309 Y CA -1.384 56.505 58.100 -0.352 0.000 1.159 309 Y CB 0.822 38.831 38.460 -0.752 0.000 1.157 309 Y HN -0.019 nan 8.280 nan 0.000 0.486 310 F N 4.940 124.906 119.950 0.026 0.000 2.541 310 F HA 0.318 4.845 4.527 -0.000 0.000 0.378 310 F C 0.366 176.124 175.800 -0.070 0.000 1.068 310 F CA -0.439 57.596 58.000 0.060 0.000 1.199 310 F CB 0.289 39.392 39.000 0.172 0.000 1.091 310 F HN 0.490 nan 8.300 nan 0.000 0.555 311 T N 3.597 117.745 114.554 -0.675 0.000 2.918 311 T HA 0.761 5.111 4.350 -0.000 0.000 0.286 311 T C -0.885 173.163 174.700 -1.086 0.000 1.026 311 T CA -0.916 60.722 62.100 -0.771 0.000 1.031 311 T CB 1.721 70.287 68.868 -0.504 0.000 1.046 311 T HN 0.466 nan 8.240 nan 0.000 0.479 312 V N 2.241 121.506 119.914 -1.083 0.000 2.531 312 V HA 0.502 4.622 4.120 -0.000 0.000 0.301 312 V C -1.327 174.111 176.094 -1.093 0.000 1.034 312 V CA -0.902 60.882 62.300 -0.861 0.000 0.865 312 V CB 1.291 32.806 31.823 -0.513 0.000 0.995 312 V HN 0.886 nan 8.190 nan 0.000 0.424 313 F N 2.580 121.933 119.950 -0.994 0.000 2.347 313 F HA 0.443 4.970 4.527 -0.000 0.000 0.366 313 F C 0.347 175.514 175.800 -1.056 0.000 1.107 313 F CA -0.727 56.364 58.000 -1.515 0.000 1.058 313 F CB 1.051 38.297 39.000 -2.923 0.000 1.236 313 F HN 0.364 nan 8.300 nan 0.000 0.456 314 D N 2.733 122.971 120.400 -0.271 0.000 2.359 314 D HA 0.102 4.742 4.640 -0.000 0.000 0.230 314 D C 0.421 176.915 176.300 0.323 0.000 1.118 314 D CA -0.010 54.022 54.000 0.053 0.000 0.844 314 D CB 0.672 41.554 40.800 0.138 0.000 1.059 314 D HN 0.434 nan 8.370 nan 0.000 0.493 315 Y N 1.754 122.195 120.300 0.235 0.000 2.206 315 Y HA -0.113 4.437 4.550 -0.000 0.000 0.292 315 Y C 2.085 178.117 175.900 0.221 0.000 1.123 315 Y CA 0.685 58.828 58.100 0.072 0.000 1.142 315 Y CB 0.146 38.511 38.460 -0.157 0.000 1.006 315 Y HN 0.401 nan 8.280 nan 0.000 0.518 316 D N -0.028 120.591 120.400 0.364 0.000 2.106 316 D HA -0.184 4.456 4.640 -0.000 0.000 0.191 316 D C 1.037 177.587 176.300 0.417 0.000 0.997 316 D CA 1.449 55.639 54.000 0.315 0.000 0.834 316 D CB -0.309 40.607 40.800 0.193 0.000 0.956 316 D HN 0.376 nan 8.370 nan 0.000 0.448 317 N N 0.060 118.973 118.700 0.354 0.000 2.270 317 N HA -0.036 4.704 4.740 -0.000 0.000 0.198 317 N C -0.458 175.313 175.510 0.435 0.000 1.117 317 N CA 0.022 53.249 53.050 0.295 0.000 0.845 317 N CB 0.070 38.602 38.487 0.075 0.000 0.980 317 N HN 0.427 nan 8.380 nan 0.000 0.486 318 H N -0.535 118.741 119.070 0.342 0.000 2.677 318 H HA -0.127 4.429 4.556 0.000 0.000 0.321 318 H C -0.494 174.991 175.328 0.262 0.000 1.171 318 H CA 0.286 56.541 56.048 0.345 0.000 1.139 318 H CB -1.505 28.304 29.762 0.078 0.000 1.515 318 H HN 0.083 nan 8.280 nan 0.000 0.423 319 S N -0.203 115.760 115.700 0.439 0.000 2.661 319 S HA 0.639 5.109 4.470 -0.000 0.000 0.285 319 S C -0.076 174.678 174.600 0.257 0.000 1.138 319 S CA -0.756 57.632 58.200 0.313 0.000 0.855 319 S CB 3.336 66.695 63.200 0.264 0.000 1.136 319 S HN 0.142 nan 8.310 nan 0.000 0.484 320 V N 1.410 121.384 119.914 0.100 0.000 2.483 320 V HA 0.690 4.810 4.120 -0.000 0.000 0.297 320 V C 0.430 176.340 176.094 -0.307 0.000 1.027 320 V CA -0.541 61.619 62.300 -0.233 0.000 0.855 320 V CB 1.465 33.136 31.823 -0.253 0.000 0.995 320 V HN 0.972 nan 8.190 nan 0.000 0.424 321 G N 4.774 113.251 108.800 -0.537 0.000 2.367 321 G HA2 0.763 4.723 3.960 -0.000 0.000 0.314 321 G HA3 0.763 4.723 3.960 -0.000 0.000 0.314 321 G C -0.867 173.641 174.900 -0.653 0.000 1.130 321 G CA -0.443 44.182 45.100 -0.792 0.000 0.864 321 G HN 0.608 nan 8.290 nan 0.000 0.486 322 I N 1.228 121.481 120.570 -0.529 0.000 2.478 322 I HA 0.596 4.766 4.170 -0.000 0.000 0.287 322 I C -0.039 175.983 176.117 -0.159 0.000 1.042 322 I CA -0.731 60.328 61.300 -0.401 0.000 1.067 322 I CB 2.087 39.708 38.000 -0.632 0.000 1.233 322 I HN 0.633 nan 8.210 nan 0.000 0.431 323 A N 5.411 128.236 122.820 0.008 0.000 2.539 323 A HA 0.728 5.048 4.320 -0.000 0.000 0.296 323 A C -1.372 176.418 177.584 0.342 0.000 1.073 323 A CA -0.617 51.535 52.037 0.191 0.000 0.700 323 A CB 1.780 20.825 19.000 0.075 0.000 1.296 323 A HN 0.575 nan 8.150 nan 0.000 0.405 324 L N 1.921 123.325 121.223 0.303 0.000 2.477 324 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 324 L C 0.776 177.751 176.870 0.175 0.000 1.157 324 L CA 0.514 55.413 54.840 0.099 0.000 0.889 324 L CB 0.269 42.353 42.059 0.043 0.000 1.158 324 L HN 0.923 nan 8.230 nan 0.000 0.473 325 A N 6.038 128.939 122.820 0.135 0.000 2.388 325 A HA 0.462 4.782 4.320 -0.000 0.000 0.257 325 A C 0.062 177.777 177.584 0.217 0.000 1.095 325 A CA -0.498 51.718 52.037 0.297 0.000 0.791 325 A CB 0.103 19.291 19.000 0.313 0.000 1.029 325 A HN 0.798 nan 8.150 nan 0.000 0.489 326 K N 1.191 121.744 120.400 0.256 0.000 2.109 326 K HA 0.481 4.801 4.320 -0.000 0.000 0.243 326 K C -0.074 176.645 176.600 0.197 0.000 1.006 326 K CA -0.868 55.509 56.287 0.150 0.000 0.917 326 K CB 0.901 33.424 32.500 0.038 0.000 1.081 326 K HN 0.416 nan 8.250 nan 0.000 0.468 327 K N 1.650 122.133 120.400 0.139 0.000 2.981 327 K HA 0.154 4.474 4.320 -0.000 0.000 0.213 327 K C -1.163 175.498 176.600 0.101 0.000 1.154 327 K CA -0.229 56.171 56.287 0.187 0.000 1.111 327 K CB -0.316 32.324 32.500 0.232 0.000 0.975 327 K HN 0.602 nan 8.250 nan 0.000 0.462 328 N N 1.050 119.754 118.700 0.007 0.000 2.419 328 N HA 0.196 4.936 4.740 -0.000 0.000 0.277 328 N C -0.505 174.997 175.510 -0.014 0.000 1.006 328 N CA -0.508 52.537 53.050 -0.008 0.000 0.923 328 N CB 1.436 39.894 38.487 -0.048 0.000 1.140 328 N HN 0.153 nan 8.380 nan 0.000 0.488 329 L N 0.000 121.243 121.223 0.033 0.000 2.949 329 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 329 L CA 0.000 54.877 54.840 0.061 0.000 0.813 329 L CB 0.000 42.107 42.059 0.080 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502