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 2c2h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIXXXXDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPHTPI LLVGTKLDLR DDKDTIERLR DKKLAPITYP QGLAMAREIG DATA SEQUENCE SVKYLECSAL TQRGLKTVFD EAIRAVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 Q N 1.675 121.489 119.800 0.023 0.000 2.432 2 Q HA 0.731 5.071 4.340 0.000 0.000 0.264 2 Q C -0.399 175.622 176.000 0.035 0.000 1.035 2 Q CA 0.535 56.355 55.803 0.027 0.000 0.908 2 Q CB 0.792 29.546 28.738 0.026 0.000 1.280 2 Q HN 0.923 nan 8.270 nan 0.000 0.455 3 A N 0.624 123.469 122.820 0.041 0.000 2.380 3 A HA 0.867 5.187 4.320 0.000 0.000 0.315 3 A C -0.781 176.839 177.584 0.059 0.000 1.101 3 A CA -0.632 51.438 52.037 0.055 0.000 0.771 3 A CB 1.357 20.395 19.000 0.064 0.000 1.287 3 A HN 0.868 nan 8.150 nan 0.000 0.436 4 I N 1.010 121.626 120.570 0.077 0.000 2.499 4 I HA 0.335 4.505 4.170 0.000 0.000 0.288 4 I C -0.257 175.926 176.117 0.110 0.000 1.048 4 I CA -0.463 60.882 61.300 0.075 0.000 1.062 4 I CB 2.263 40.305 38.000 0.071 0.000 1.238 4 I HN 0.720 nan 8.210 nan 0.000 0.426 5 K N 5.885 126.331 120.400 0.077 0.000 2.234 5 K HA 0.477 4.797 4.320 0.000 0.000 0.277 5 K C -1.218 175.399 176.600 0.029 0.000 1.038 5 K CA -0.333 56.014 56.287 0.100 0.000 0.888 5 K CB 1.317 33.781 32.500 -0.059 0.000 1.091 5 K HN 0.689 nan 8.250 nan 0.000 0.467 6 C N 4.998 124.393 119.300 0.157 0.000 2.379 6 C HA 0.653 5.114 4.460 0.000 0.000 0.323 6 C C -0.927 174.150 174.990 0.144 0.000 1.262 6 C CA -0.448 58.623 59.018 0.087 0.000 1.581 6 C CB 0.501 28.344 27.740 0.173 0.000 2.221 6 C HN 0.622 nan 8.230 nan 0.000 0.497 7 V N 6.703 126.575 119.914 -0.069 0.000 2.448 7 V HA 0.498 4.618 4.120 0.000 0.000 0.295 7 V C -0.288 175.886 176.094 0.133 0.000 1.025 7 V CA -0.465 61.863 62.300 0.047 0.000 0.859 7 V CB 1.684 33.444 31.823 -0.105 0.000 0.988 7 V HN 0.727 nan 8.190 nan 0.000 0.431 8 V N 5.812 125.834 119.914 0.179 0.000 2.370 8 V HA 0.645 4.765 4.120 0.000 0.000 0.279 8 V C 0.050 176.187 176.094 0.071 0.000 1.029 8 V CA -0.436 61.933 62.300 0.114 0.000 0.870 8 V CB 1.509 33.393 31.823 0.101 0.000 0.984 8 V HN 0.771 nan 8.190 nan 0.000 0.451 9 V N 1.999 121.894 119.914 -0.031 0.000 3.113 9 V HA 1.170 5.290 4.120 0.000 0.000 0.316 9 V C 0.088 175.791 176.094 -0.651 0.000 1.125 9 V CA -0.029 62.101 62.300 -0.284 0.000 1.026 9 V CB 1.658 33.360 31.823 -0.201 0.000 1.080 9 V HN 1.483 nan 8.190 nan 0.000 0.444 10 G N 0.527 108.517 108.800 -1.351 0.000 2.361 10 G HA2 0.284 4.244 3.960 0.000 0.000 0.305 10 G HA3 0.284 4.244 3.960 0.000 0.000 0.305 10 G C -1.700 172.815 174.900 -0.641 0.000 1.367 10 G CA -0.586 43.713 45.100 -1.335 0.000 0.951 10 G HN 0.927 nan 8.290 nan 0.000 0.615 11 D N -0.003 120.419 120.400 0.036 0.000 2.419 11 D HA 0.441 5.081 4.640 0.000 0.000 0.236 11 D C 1.359 177.761 176.300 0.170 0.000 1.165 11 D CA 1.232 55.441 54.000 0.349 0.000 0.882 11 D CB 0.590 41.607 40.800 0.362 0.000 1.201 11 D HN 0.818 nan 8.370 nan 0.000 0.443 12 G N -0.039 108.879 108.800 0.197 0.000 2.321 12 G HA2 0.313 4.273 3.960 0.000 0.000 0.237 12 G HA3 0.313 4.273 3.960 0.000 0.000 0.237 12 G C 0.764 175.729 174.900 0.108 0.000 1.282 12 G CA 0.224 45.403 45.100 0.131 0.000 0.886 12 G HN 0.924 nan 8.290 nan 0.000 0.528 13 A N 0.310 123.176 122.820 0.077 0.000 2.899 13 A HA -0.207 4.113 4.320 0.000 0.000 0.257 13 A C 1.849 179.476 177.584 0.072 0.000 1.335 13 A CA 1.997 54.075 52.037 0.069 0.000 0.924 13 A CB -2.184 16.862 19.000 0.076 0.000 1.105 13 A HN 2.258 nan 8.150 nan 0.000 0.765 14 V N -3.624 116.329 119.914 0.066 0.000 3.217 14 V HA 0.482 4.603 4.120 0.000 0.000 0.264 14 V C 1.831 177.943 176.094 0.029 0.000 1.135 14 V CA 1.477 63.812 62.300 0.057 0.000 1.142 14 V CB -0.302 31.556 31.823 0.058 0.000 0.754 14 V HN 2.521 nan 8.190 nan 0.000 0.484 15 G N 0.170 108.987 108.800 0.027 0.000 2.141 15 G HA2 -0.194 3.766 3.960 0.000 0.000 0.164 15 G HA3 -0.194 3.766 3.960 0.000 0.000 0.164 15 G C 0.509 175.412 174.900 0.006 0.000 1.009 15 G CA 0.266 45.382 45.100 0.027 0.000 0.677 15 G HN 0.474 nan 8.290 nan 0.000 0.508 16 K N -0.349 120.049 120.400 -0.004 0.000 2.026 16 K HA -0.049 4.271 4.320 0.000 0.000 0.208 16 K C 2.543 179.147 176.600 0.006 0.000 1.048 16 K CA 1.840 58.127 56.287 0.001 0.000 0.929 16 K CB -0.224 32.271 32.500 -0.007 0.000 0.713 16 K HN 0.322 nan 8.250 nan 0.000 0.439 17 T N 0.901 115.446 114.554 -0.015 0.000 2.737 17 T HA -0.134 4.216 4.350 0.000 0.000 0.265 17 T C 2.169 176.790 174.700 -0.131 0.000 1.038 17 T CA 1.079 63.153 62.100 -0.043 0.000 1.144 17 T CB -0.386 68.464 68.868 -0.031 0.000 0.866 17 T HN 0.282 nan 8.240 nan 0.000 0.434 18 C N 1.075 120.283 119.300 -0.153 0.000 2.413 18 C HA 0.006 4.466 4.460 0.000 0.000 0.277 18 C C 2.654 177.588 174.990 -0.094 0.000 1.265 18 C CA 0.298 59.166 59.018 -0.249 0.000 1.752 18 C CB -1.385 26.190 27.740 -0.275 0.000 1.998 18 C HN 0.521 nan 8.230 nan 0.000 0.489 19 L N 0.399 121.622 121.223 0.000 0.000 2.012 19 L HA -0.142 4.199 4.340 0.000 0.000 0.210 19 L C 2.330 179.248 176.870 0.080 0.000 1.073 19 L CA 1.949 56.839 54.840 0.083 0.000 0.748 19 L CB -0.439 41.675 42.059 0.092 0.000 0.891 19 L HN 0.306 nan 8.230 nan 0.000 0.431 20 L N -1.095 120.119 121.223 -0.015 0.000 2.072 20 L HA -0.171 4.169 4.340 0.000 0.000 0.205 20 L C 2.475 179.155 176.870 -0.317 0.000 1.079 20 L CA 1.318 56.083 54.840 -0.126 0.000 0.752 20 L CB -0.418 41.547 42.059 -0.157 0.000 0.906 20 L HN 0.264 nan 8.230 nan 0.000 0.436 21 I N -1.054 119.283 120.570 -0.389 0.000 2.252 21 I HA -0.266 3.904 4.170 0.000 0.000 0.245 21 I C 2.820 178.801 176.117 -0.226 0.000 1.102 21 I CA 1.082 62.137 61.300 -0.409 0.000 1.385 21 I CB -0.242 37.532 38.000 -0.378 0.000 1.064 21 I HN 0.168 nan 8.210 nan 0.000 0.414 22 S N -0.007 115.621 115.700 -0.119 0.000 2.382 22 S HA -0.258 4.212 4.470 0.000 0.000 0.228 22 S C 2.146 176.744 174.600 -0.003 0.000 1.027 22 S CA 1.443 59.641 58.200 -0.002 0.000 0.991 22 S CB -0.350 62.931 63.200 0.135 0.000 0.823 22 S HN 0.502 nan 8.310 nan 0.000 0.469 23 Y N 2.335 122.546 120.300 -0.149 0.000 2.184 23 Y HA -0.072 4.478 4.550 0.000 0.000 0.290 23 Y C 2.731 178.481 175.900 -0.249 0.000 1.129 23 Y CA 2.194 60.165 58.100 -0.215 0.000 1.144 23 Y CB -1.007 37.191 38.460 -0.436 0.000 0.995 23 Y HN 0.462 nan 8.280 nan 0.000 0.513 24 T N -3.763 110.554 114.554 -0.395 0.000 2.942 24 T HA -0.081 4.269 4.350 0.000 0.000 0.265 24 T C 1.598 176.113 174.700 -0.308 0.000 1.062 24 T CA 1.439 63.286 62.100 -0.422 0.000 1.139 24 T CB -0.860 67.835 68.868 -0.289 0.000 0.883 24 T HN 0.464 nan 8.240 nan 0.000 0.468 25 T N -2.227 112.184 114.554 -0.238 0.000 2.985 25 T HA 0.236 4.586 4.350 0.000 0.000 0.254 25 T C 0.948 175.571 174.700 -0.128 0.000 1.021 25 T CA 0.211 62.212 62.100 -0.165 0.000 0.957 25 T CB -0.396 68.389 68.868 -0.139 0.000 1.047 25 T HN 0.275 nan 8.240 nan 0.000 0.511 26 N N 0.964 119.587 118.700 -0.127 0.000 2.778 26 N HA -0.140 4.600 4.740 0.000 0.000 0.249 26 N C -0.245 175.253 175.510 -0.021 0.000 1.069 26 N CA 0.899 53.908 53.050 -0.068 0.000 0.831 26 N CB -1.427 37.015 38.487 -0.074 0.000 1.142 26 N HN 0.983 nan 8.380 nan 0.000 0.573 27 A N -0.289 122.518 122.820 -0.023 0.000 2.355 27 A HA 0.649 4.969 4.320 0.000 0.000 0.317 27 A C -0.653 176.960 177.584 0.050 0.000 1.094 27 A CA -0.578 51.468 52.037 0.016 0.000 0.764 27 A CB 0.665 19.654 19.000 -0.018 0.000 1.230 27 A HN 0.198 nan 8.150 nan 0.000 0.448 28 F N 4.643 124.567 119.950 -0.043 0.000 2.424 28 F HA 0.503 5.030 4.527 0.000 0.000 0.356 28 F C -1.659 174.120 175.800 -0.035 0.000 1.110 28 F CA -1.995 55.983 58.000 -0.037 0.000 1.161 28 F CB 0.787 39.772 39.000 -0.025 0.000 1.115 28 F HN 0.390 nan 8.300 nan 0.000 0.507 29 P HA 0.187 nan 4.420 nan 0.000 0.268 29 P C 0.196 177.358 177.300 -0.230 0.000 1.204 29 P CA -0.035 62.871 63.100 -0.324 0.000 0.768 29 P CB 1.052 32.537 31.700 -0.358 0.000 0.842 30 G N 0.472 109.234 108.800 -0.064 0.000 3.228 30 G HA2 0.226 4.187 3.960 0.000 0.000 0.245 30 G HA3 0.226 4.187 3.960 0.000 0.000 0.245 30 G C -0.094 174.805 174.900 -0.002 0.000 1.051 30 G CA -0.092 45.017 45.100 0.015 0.000 0.809 30 G HN 0.596 nan 8.290 nan 0.000 0.531 31 E N -2.999 117.182 120.200 -0.031 0.000 2.446 31 E HA 0.618 4.968 4.350 0.000 0.000 0.276 31 E C -0.696 175.883 176.600 -0.035 0.000 0.969 31 E CA -0.876 55.512 56.400 -0.020 0.000 0.800 31 E CB -0.034 29.660 29.700 -0.009 0.000 1.341 31 E HN 0.756 nan 8.360 nan 0.000 0.460 32 Y N -0.980 119.308 120.300 -0.020 0.000 2.497 32 Y HA 0.622 5.172 4.550 0.000 0.000 0.334 32 Y C 1.219 177.108 175.900 -0.017 0.000 1.199 32 Y CA -0.561 57.528 58.100 -0.018 0.000 1.425 32 Y CB -0.378 38.081 38.460 -0.002 0.000 1.291 32 Y HN 1.154 nan 8.280 nan 0.000 0.562 39 N N 1.293 119.466 118.700 -0.880 0.000 2.314 39 N HA 0.448 5.188 4.740 0.000 0.000 0.304 39 N C -1.390 173.515 175.510 -1.007 0.000 1.073 39 N CA -0.142 52.186 53.050 -1.203 0.000 0.822 39 N CB 1.344 38.509 38.487 -2.202 0.000 1.280 39 N HN 0.325 nan 8.380 nan 0.000 0.489 40 Y N -0.326 119.705 120.300 -0.448 0.000 2.598 40 Y HA 0.499 5.049 4.550 0.000 0.000 0.340 40 Y C 0.244 176.005 175.900 -0.231 0.000 1.038 40 Y CA -0.881 57.059 58.100 -0.267 0.000 1.100 40 Y CB 2.295 40.643 38.460 -0.187 0.000 1.281 40 Y HN 0.437 nan 8.280 nan 0.000 0.488 41 S N 0.802 116.508 115.700 0.009 0.000 2.482 41 S HA 0.855 5.325 4.470 0.000 0.000 0.303 41 S C -0.875 173.701 174.600 -0.041 0.000 1.091 41 S CA -0.752 57.432 58.200 -0.028 0.000 1.057 41 S CB 1.389 64.563 63.200 -0.043 0.000 1.031 41 S HN 0.721 nan 8.310 nan 0.000 0.485 42 A N 3.036 125.839 122.820 -0.029 0.000 2.430 42 A HA 0.859 5.179 4.320 0.000 0.000 0.300 42 A C -1.035 176.536 177.584 -0.022 0.000 1.124 42 A CA -0.983 51.015 52.037 -0.065 0.000 0.766 42 A CB 1.006 19.985 19.000 -0.034 0.000 1.328 42 A HN 0.749 nan 8.150 nan 0.000 0.424 43 N N -0.973 117.703 118.700 -0.040 0.000 2.269 43 N HA 0.652 5.393 4.740 0.000 0.000 0.304 43 N C -1.350 174.163 175.510 0.005 0.000 1.072 43 N CA -0.418 52.627 53.050 -0.007 0.000 0.802 43 N CB 2.210 40.686 38.487 -0.018 0.000 1.348 43 N HN 0.373 nan 8.380 nan 0.000 0.484 44 V N 1.382 121.318 119.914 0.036 0.000 2.789 44 V HA 0.428 4.548 4.120 0.000 0.000 0.311 44 V C -0.484 175.634 176.094 0.041 0.000 1.073 44 V CA -0.797 61.536 62.300 0.055 0.000 0.921 44 V CB 1.984 33.868 31.823 0.103 0.000 1.009 44 V HN 0.671 nan 8.190 nan 0.000 0.426 45 M N 4.623 124.244 119.600 0.035 0.000 2.146 45 M HA 0.485 4.965 4.480 0.000 0.000 0.352 45 M C -1.041 175.281 176.300 0.037 0.000 1.343 45 M CA 0.288 55.605 55.300 0.029 0.000 1.115 45 M CB 0.783 33.395 32.600 0.021 0.000 1.657 45 M HN 0.451 nan 8.290 nan 0.000 0.471 46 V N 4.651 124.584 119.914 0.033 0.000 2.349 46 V HA 0.367 4.487 4.120 0.000 0.000 0.284 46 V C 0.191 176.301 176.094 0.026 0.000 1.014 46 V CA 0.221 62.541 62.300 0.034 0.000 0.826 46 V CB 0.554 32.400 31.823 0.038 0.000 1.009 46 V HN 0.995 nan 8.190 nan 0.000 0.431 47 D N 2.841 123.256 120.400 0.024 0.000 2.686 47 D HA 0.036 4.676 4.640 0.000 0.000 0.235 47 D C 1.560 177.870 176.300 0.016 0.000 1.160 47 D CA 1.333 55.344 54.000 0.019 0.000 0.645 47 D CB -1.430 39.381 40.800 0.018 0.000 1.039 47 D HN 2.429 nan 8.370 nan 0.000 0.423 48 G N -1.590 107.219 108.800 0.016 0.000 2.155 48 G HA2 -0.108 3.852 3.960 0.000 0.000 0.257 48 G HA3 -0.108 3.852 3.960 0.000 0.000 0.257 48 G C 0.293 175.200 174.900 0.013 0.000 0.983 48 G CA 1.049 46.157 45.100 0.013 0.000 0.676 48 G HN 1.271 nan 8.290 nan 0.000 0.528 49 K N 1.002 121.411 120.400 0.016 0.000 2.376 49 K HA 0.579 4.899 4.320 0.000 0.000 0.257 49 K C -2.351 174.260 176.600 0.018 0.000 0.939 49 K CA -2.155 54.141 56.287 0.015 0.000 0.809 49 K CB 2.731 35.240 32.500 0.016 0.000 1.121 49 K HN 0.040 nan 8.250 nan 0.000 0.425 50 P HA 0.178 nan 4.420 nan 0.000 0.279 50 P C -0.788 176.524 177.300 0.021 0.000 1.239 50 P CA -0.432 62.678 63.100 0.016 0.000 0.789 50 P CB 1.106 32.812 31.700 0.009 0.000 0.933 51 V N 2.709 122.640 119.914 0.028 0.000 2.823 51 V HA 0.346 4.466 4.120 0.000 0.000 0.312 51 V C 0.204 176.321 176.094 0.038 0.000 1.072 51 V CA -0.843 61.477 62.300 0.034 0.000 0.937 51 V CB 1.952 33.801 31.823 0.042 0.000 1.013 51 V HN 0.491 nan 8.190 nan 0.000 0.430 52 N N 2.250 120.974 118.700 0.039 0.000 2.472 52 N HA 0.477 5.217 4.740 0.000 0.000 0.277 52 N C -1.083 174.465 175.510 0.064 0.000 1.081 52 N CA -0.253 52.822 53.050 0.042 0.000 0.973 52 N CB 1.198 39.707 38.487 0.037 0.000 1.105 52 N HN 0.605 nan 8.380 nan 0.000 0.470 53 L N 3.174 124.439 121.223 0.069 0.000 2.319 53 L HA 0.656 4.996 4.340 0.000 0.000 0.281 53 L C -0.006 176.921 176.870 0.094 0.000 1.005 53 L CA -0.503 54.397 54.840 0.100 0.000 0.828 53 L CB 1.004 43.138 42.059 0.125 0.000 1.227 53 L HN 0.600 nan 8.230 nan 0.000 0.415 54 G N 6.233 115.118 108.800 0.142 0.000 2.319 54 G HA2 0.571 4.532 3.960 0.000 0.000 0.308 54 G HA3 0.571 4.532 3.960 0.000 0.000 0.308 54 G C -1.100 173.923 174.900 0.204 0.000 1.117 54 G CA -0.470 44.717 45.100 0.144 0.000 0.903 54 G HN 0.566 nan 8.290 nan 0.000 0.436 55 L N 2.101 123.331 121.223 0.011 0.000 2.325 55 L HA 0.475 4.816 4.340 0.000 0.000 0.281 55 L C -1.131 175.704 176.870 -0.057 0.000 1.004 55 L CA -0.801 54.121 54.840 0.136 0.000 0.823 55 L CB 1.840 43.992 42.059 0.156 0.000 1.236 55 L HN 0.487 nan 8.230 nan 0.000 0.415 56 W N 2.071 123.426 121.300 0.092 0.000 2.417 56 W HA 0.372 5.032 4.660 0.000 0.000 0.315 56 W C 0.023 176.596 176.519 0.091 0.000 1.045 56 W CA -0.439 56.939 57.345 0.056 0.000 1.221 56 W CB 1.163 30.640 29.460 0.028 0.000 1.309 56 W HN 0.291 nan 8.180 nan 0.000 0.453 57 D N 1.770 122.307 120.400 0.229 0.000 2.255 57 D HA 0.414 5.054 4.640 0.000 0.000 0.249 57 D C 0.050 176.438 176.300 0.147 0.000 1.078 57 D CA 0.236 54.345 54.000 0.182 0.000 0.896 57 D CB 1.309 42.213 40.800 0.173 0.000 1.194 57 D HN 0.359 nan 8.370 nan 0.000 0.429 58 T N -0.753 113.864 114.554 0.105 0.000 2.930 58 T HA 0.779 5.129 4.350 0.000 0.000 0.290 58 T C -0.424 174.269 174.700 -0.012 0.000 1.052 58 T CA -1.081 61.062 62.100 0.071 0.000 1.017 58 T CB 1.532 70.489 68.868 0.147 0.000 1.137 58 T HN 0.319 nan 8.240 nan 0.000 0.511 59 A N 0.178 122.946 122.820 -0.086 0.000 2.260 59 A HA 0.677 4.997 4.320 0.000 0.000 0.308 59 A C 1.159 178.797 177.584 0.089 0.000 1.254 59 A CA -0.410 51.532 52.037 -0.159 0.000 0.874 59 A CB 0.098 18.657 19.000 -0.736 0.000 1.153 59 A HN 1.205 nan 8.150 nan 0.000 0.527 60 G N 1.598 110.499 108.800 0.167 0.000 3.088 60 G HA2 0.299 4.260 3.960 0.000 0.000 0.217 60 G HA3 0.299 4.260 3.960 0.000 0.000 0.217 60 G C 0.433 175.594 174.900 0.435 0.000 1.159 60 G CA -0.007 45.333 45.100 0.399 0.000 0.760 60 G HN 0.696 nan 8.290 nan 0.000 0.550 61 Q N -0.641 119.351 119.800 0.320 0.000 2.312 61 Q HA 0.506 4.846 4.340 0.000 0.000 0.236 61 Q C 1.457 177.598 176.000 0.235 0.000 0.965 61 Q CA 0.473 56.436 55.803 0.267 0.000 0.894 61 Q CB 0.615 29.508 28.738 0.258 0.000 1.225 61 Q HN 0.243 nan 8.270 nan 0.000 0.478 62 E N 1.141 121.420 120.200 0.133 0.000 2.160 62 E HA -0.235 4.115 4.350 0.000 0.000 0.195 62 E C 1.696 178.319 176.600 0.039 0.000 0.991 62 E CA 1.891 58.328 56.400 0.062 0.000 0.810 62 E CB -1.528 28.184 29.700 0.020 0.000 0.742 62 E HN 0.841 nan 8.360 nan 0.000 0.466 63 D N -1.344 119.071 120.400 0.025 0.000 2.309 63 D HA -0.043 4.597 4.640 0.000 0.000 0.212 63 D C 1.468 177.601 176.300 -0.279 0.000 0.968 63 D CA 1.047 54.971 54.000 -0.126 0.000 0.882 63 D CB -0.611 40.080 40.800 -0.181 0.000 0.918 63 D HN 0.697 nan 8.370 nan 0.000 0.503 64 Y N -0.184 120.142 120.300 0.042 0.000 2.555 64 Y HA 0.192 4.742 4.550 0.000 0.000 0.259 64 Y C 1.445 177.362 175.900 0.028 0.000 1.179 64 Y CA -0.485 57.639 58.100 0.040 0.000 1.230 64 Y CB 0.703 39.203 38.460 0.066 0.000 1.146 64 Y HN 0.027 nan 8.280 nan 0.000 0.526 65 D N 0.101 120.563 120.400 0.102 0.000 2.149 65 D HA -0.147 4.493 4.640 0.000 0.000 0.198 65 D C 2.185 178.487 176.300 0.004 0.000 0.990 65 D CA 1.022 55.048 54.000 0.043 0.000 0.839 65 D CB 0.142 40.937 40.800 -0.009 0.000 0.948 65 D HN 0.123 nan 8.370 nan 0.000 0.460 66 R N -0.449 120.049 120.500 -0.004 0.000 2.173 66 R HA 0.210 4.550 4.340 0.000 0.000 0.208 66 R C 2.540 178.829 176.300 -0.017 0.000 1.035 66 R CA 0.102 56.191 56.100 -0.018 0.000 1.004 66 R CB -0.690 29.599 30.300 -0.018 0.000 0.917 66 R HN 0.321 nan 8.270 nan 0.000 0.462 67 L N -0.133 121.103 121.223 0.021 0.000 2.209 67 L HA 0.189 4.529 4.340 0.000 0.000 0.207 67 L C 2.854 179.722 176.870 -0.004 0.000 1.094 67 L CA 0.987 55.851 54.840 0.040 0.000 0.790 67 L CB -0.466 41.672 42.059 0.132 0.000 0.932 67 L HN 0.160 nan 8.230 nan 0.000 0.447 68 R N 0.879 121.384 120.500 0.009 0.000 2.096 68 R HA -0.187 4.153 4.340 0.000 0.000 0.240 68 R C -0.614 175.422 176.300 -0.440 0.000 1.139 68 R CA 1.944 57.998 56.100 -0.077 0.000 0.952 68 R CB -1.176 29.159 30.300 0.058 0.000 0.854 68 R HN 0.232 nan 8.270 nan 0.000 0.436 69 P HA -0.081 nan 4.420 nan 0.000 0.228 69 P C 0.872 177.844 177.300 -0.546 0.000 1.151 69 P CA 0.929 63.386 63.100 -1.071 0.000 0.770 69 P CB -0.089 31.192 31.700 -0.698 0.000 0.786 70 L N -1.288 119.773 121.223 -0.270 0.000 2.353 70 L HA -0.119 4.221 4.340 0.000 0.000 0.220 70 L C 1.802 178.603 176.870 -0.115 0.000 1.133 70 L CA 1.164 55.931 54.840 -0.121 0.000 0.798 70 L CB -0.740 41.285 42.059 -0.058 0.000 0.922 70 L HN 0.015 nan 8.230 nan 0.000 0.445 71 S N -1.733 113.864 115.700 -0.173 0.000 2.528 71 S HA -0.001 4.469 4.470 0.000 0.000 0.219 71 S C 1.571 176.193 174.600 0.036 0.000 0.985 71 S CA 0.033 58.178 58.200 -0.092 0.000 0.914 71 S CB -0.029 63.173 63.200 0.003 0.000 0.776 71 S HN 0.338 nan 8.310 nan 0.000 0.526 72 Y N 1.472 121.789 120.300 0.028 0.000 2.314 72 Y HA 0.182 4.732 4.550 0.000 0.000 0.293 72 Y C -1.749 174.172 175.900 0.034 0.000 1.129 72 Y CA -1.646 56.533 58.100 0.131 0.000 1.201 72 Y CB -2.290 36.348 38.460 0.297 0.000 0.999 72 Y HN 0.141 nan 8.280 nan 0.000 0.541 73 P HA -0.015 nan 4.420 nan 0.000 0.265 73 P C -0.007 177.268 177.300 -0.041 0.000 1.187 73 P CA 0.909 64.047 63.100 0.063 0.000 0.766 73 P CB 0.299 32.017 31.700 0.029 0.000 0.820 74 Q N -1.656 118.128 119.800 -0.026 0.000 2.406 74 Q HA -0.177 4.163 4.340 0.000 0.000 0.236 74 Q C -0.218 175.708 176.000 -0.124 0.000 0.799 74 Q CA 1.453 57.217 55.803 -0.066 0.000 1.286 74 Q CB -2.981 25.709 28.738 -0.081 0.000 1.615 74 Q HN 0.459 nan 8.270 nan 0.000 0.621 75 T N 0.807 115.263 114.554 -0.162 0.000 2.870 75 T HA 0.089 4.439 4.350 0.000 0.000 0.300 75 T C 0.855 175.431 174.700 -0.206 0.000 0.989 75 T CA -0.115 61.800 62.100 -0.308 0.000 1.139 75 T CB 0.642 69.104 68.868 -0.677 0.000 0.920 75 T HN 0.091 nan 8.240 nan 0.000 0.537 76 D N 1.312 121.608 120.400 -0.173 0.000 2.301 76 D HA 0.155 4.795 4.640 0.000 0.000 0.206 76 D C 0.461 176.720 176.300 -0.069 0.000 0.979 76 D CA 0.519 54.474 54.000 -0.075 0.000 0.874 76 D CB 0.609 41.392 40.800 -0.028 0.000 0.968 76 D HN 0.309 nan 8.370 nan 0.000 0.510 77 V N 0.234 120.053 119.914 -0.158 0.000 3.000 77 V HA 0.371 4.491 4.120 0.000 0.000 0.300 77 V C -1.916 174.049 176.094 -0.215 0.000 1.251 77 V CA -0.819 61.433 62.300 -0.080 0.000 0.972 77 V CB 1.911 33.729 31.823 -0.008 0.000 1.065 77 V HN -0.195 nan 8.190 nan 0.000 0.431 78 F N 5.476 125.417 119.950 -0.015 0.000 2.458 78 F HA 0.686 5.214 4.527 0.000 0.000 0.330 78 F C 0.086 175.868 175.800 -0.030 0.000 1.082 78 F CA -0.717 57.263 58.000 -0.032 0.000 0.995 78 F CB 1.877 40.833 39.000 -0.074 0.000 1.170 78 F HN 0.264 nan 8.300 nan 0.000 0.478 79 L N 4.750 126.062 121.223 0.150 0.000 2.280 79 L HA 0.496 4.836 4.340 0.000 0.000 0.287 79 L C -0.615 176.292 176.870 0.062 0.000 1.023 79 L CA -0.479 54.391 54.840 0.050 0.000 0.819 79 L CB 1.127 43.152 42.059 -0.057 0.000 1.212 79 L HN 0.495 nan 8.230 nan 0.000 0.420 80 I N 2.589 123.200 120.570 0.069 0.000 2.325 80 I HA 0.271 4.441 4.170 0.000 0.000 0.291 80 I C -0.208 175.944 176.117 0.057 0.000 1.019 80 I CA -0.194 61.127 61.300 0.034 0.000 1.302 80 I CB 1.233 39.300 38.000 0.112 0.000 1.401 80 I HN 0.601 nan 8.210 nan 0.000 0.485 81 C N 6.519 125.799 119.300 -0.033 0.000 2.435 81 C HA 0.785 5.245 4.460 0.000 0.000 0.333 81 C C -0.242 174.820 174.990 0.120 0.000 1.202 81 C CA -0.613 58.396 59.018 -0.015 0.000 1.830 81 C CB 0.864 28.547 27.740 -0.095 0.000 2.326 81 C HN 0.703 nan 8.230 nan 0.000 0.507 82 F N -0.139 119.852 119.950 0.069 0.000 2.662 82 F HA 0.725 5.252 4.527 0.000 0.000 0.312 82 F C -0.412 175.452 175.800 0.107 0.000 1.113 82 F CA -0.805 57.270 58.000 0.126 0.000 0.951 82 F CB 0.988 40.140 39.000 0.253 0.000 1.344 82 F HN 0.427 nan 8.300 nan 0.000 0.462 83 S N 1.959 117.779 115.700 0.200 0.000 2.513 83 S HA 0.383 4.853 4.470 0.000 0.000 0.276 83 S C 0.786 175.493 174.600 0.179 0.000 1.254 83 S CA -0.721 57.522 58.200 0.070 0.000 1.053 83 S CB 0.550 63.815 63.200 0.110 0.000 0.958 83 S HN 0.811 nan 8.310 nan 0.000 0.491 84 L N 4.388 125.619 121.223 0.014 0.000 2.349 84 L HA -0.048 4.292 4.340 0.000 0.000 0.220 84 L C 1.656 178.588 176.870 0.104 0.000 1.130 84 L CA 0.841 55.744 54.840 0.106 0.000 0.791 84 L CB -0.447 41.627 42.059 0.024 0.000 0.918 84 L HN 0.782 nan 8.230 nan 0.000 0.444 85 V N -6.079 113.890 119.914 0.092 0.000 3.214 85 V HA 0.236 4.356 4.120 0.000 0.000 0.330 85 V C 0.596 176.751 176.094 0.101 0.000 1.403 85 V CA -0.247 62.099 62.300 0.077 0.000 1.143 85 V CB 0.563 32.416 31.823 0.051 0.000 1.098 85 V HN 0.166 nan 8.190 nan 0.000 0.463 86 S N 1.462 117.254 115.700 0.152 0.000 2.399 86 S HA 0.541 5.011 4.470 0.000 0.000 0.215 86 S C -1.627 173.100 174.600 0.211 0.000 1.456 86 S CA -0.949 57.349 58.200 0.164 0.000 1.199 86 S CB 1.435 64.735 63.200 0.166 0.000 1.063 86 S HN 0.278 nan 8.310 nan 0.000 0.476 87 P HA -0.139 nan 4.420 nan 0.000 0.217 87 P C 1.389 178.812 177.300 0.206 0.000 1.148 87 P CA 1.322 64.538 63.100 0.193 0.000 0.834 87 P CB 0.166 31.943 31.700 0.128 0.000 0.783 88 A N 0.104 123.021 122.820 0.161 0.000 1.877 88 A HA -0.205 4.115 4.320 0.000 0.000 0.216 88 A C 2.416 180.105 177.584 0.175 0.000 1.186 88 A CA 2.401 54.520 52.037 0.136 0.000 0.620 88 A CB -1.635 17.434 19.000 0.116 0.000 0.822 88 A HN 0.355 nan 8.150 nan 0.000 0.443 89 S N -1.204 114.640 115.700 0.241 0.000 2.399 89 S HA -0.179 4.291 4.470 0.000 0.000 0.231 89 S C 1.797 176.597 174.600 0.333 0.000 1.022 89 S CA 1.484 59.876 58.200 0.321 0.000 0.983 89 S CB -0.663 62.748 63.200 0.351 0.000 0.803 89 S HN 0.515 nan 8.310 nan 0.000 0.480 90 F N 3.491 123.475 119.950 0.055 0.000 2.113 90 F HA 0.085 4.612 4.527 -0.000 0.000 0.297 90 F C 2.853 178.549 175.800 -0.173 0.000 1.103 90 F CA 1.669 59.497 58.000 -0.287 0.000 1.248 90 F CB -1.148 37.617 39.000 -0.392 0.000 0.999 90 F HN 0.375 nan 8.300 nan 0.000 0.475 91 E N 0.248 120.355 120.200 -0.155 0.000 2.204 91 E HA -0.175 4.175 4.350 0.000 0.000 0.194 91 E C 1.810 178.332 176.600 -0.129 0.000 0.989 91 E CA 1.355 57.624 56.400 -0.218 0.000 0.824 91 E CB -1.153 28.497 29.700 -0.083 0.000 0.756 91 E HN 0.480 nan 8.360 nan 0.000 0.477 92 N N 0.243 118.943 118.700 -0.001 0.000 2.453 92 N HA -0.078 4.662 4.740 0.000 0.000 0.183 92 N C 1.909 177.499 175.510 0.133 0.000 1.041 92 N CA 1.135 54.213 53.050 0.046 0.000 0.900 92 N CB 0.212 38.806 38.487 0.179 0.000 0.961 92 N HN 0.358 nan 8.380 nan 0.000 0.443 93 V N 1.112 121.117 119.914 0.150 0.000 2.295 93 V HA -0.197 3.923 4.120 0.000 0.000 0.246 93 V C 2.569 178.708 176.094 0.075 0.000 1.049 93 V CA 1.593 64.010 62.300 0.194 0.000 1.024 93 V CB -0.398 31.419 31.823 -0.009 0.000 0.648 93 V HN 0.305 nan 8.190 nan 0.000 0.447 94 R N 0.078 120.520 120.500 -0.095 0.000 2.090 94 R HA -0.070 4.270 4.340 0.000 0.000 0.228 94 R C 2.166 178.446 176.300 -0.034 0.000 1.110 94 R CA 1.512 57.563 56.100 -0.080 0.000 0.973 94 R CB -0.312 29.873 30.300 -0.192 0.000 0.869 94 R HN 0.477 nan 8.270 nan 0.000 0.440 95 A N 0.214 122.986 122.820 -0.080 0.000 1.975 95 A HA -0.057 4.263 4.320 0.000 0.000 0.215 95 A C 1.871 179.367 177.584 -0.147 0.000 1.170 95 A CA 1.263 53.240 52.037 -0.100 0.000 0.656 95 A CB 0.022 18.958 19.000 -0.106 0.000 0.821 95 A HN 0.367 nan 8.150 nan 0.000 0.449 96 K N -2.820 117.449 120.400 -0.218 0.000 2.606 96 K HA 0.103 4.423 4.320 0.000 0.000 0.199 96 K C 1.540 177.920 176.600 -0.366 0.000 1.403 96 K CA 0.066 56.102 56.287 -0.418 0.000 1.011 96 K CB -0.276 31.767 32.500 -0.762 0.000 1.623 96 K HN 0.381 nan 8.250 nan 0.000 0.512 97 W N 0.265 121.580 121.300 0.025 0.000 2.407 97 W HA -0.068 4.592 4.660 0.000 0.000 0.305 97 W C 2.153 178.672 176.519 0.000 0.000 1.196 97 W CA 0.878 58.238 57.345 0.024 0.000 1.311 97 W CB -0.439 29.055 29.460 0.057 0.000 1.135 97 W HN 0.201 nan 8.180 nan 0.000 0.514 98 Y N 1.886 122.263 120.300 0.129 0.000 2.145 98 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 98 Y C -0.780 175.113 175.900 -0.012 0.000 1.145 98 Y CA 1.338 59.453 58.100 0.024 0.000 1.148 98 Y CB -1.911 36.548 38.460 -0.000 0.000 0.981 98 Y HN -0.214 nan 8.280 nan 0.000 0.507 99 P HA -0.205 nan 4.420 nan 0.000 0.215 99 P C 1.352 178.542 177.300 -0.183 0.000 1.153 99 P CA 2.401 65.323 63.100 -0.297 0.000 0.853 99 P CB -0.108 31.508 31.700 -0.140 0.000 0.788 100 E N -0.383 119.757 120.200 -0.100 0.000 2.015 100 E HA -0.132 4.218 4.350 0.000 0.000 0.191 100 E C 1.832 178.443 176.600 0.019 0.000 0.991 100 E CA 1.279 57.683 56.400 0.006 0.000 0.802 100 E CB -0.385 29.322 29.700 0.012 0.000 0.759 100 E HN -0.081 nan 8.360 nan 0.000 0.447 101 V N 1.120 120.942 119.914 -0.153 0.000 2.358 101 V HA -0.205 3.915 4.120 0.000 0.000 0.246 101 V C 2.580 178.444 176.094 -0.383 0.000 1.047 101 V CA 1.929 63.938 62.300 -0.485 0.000 1.035 101 V CB -0.587 30.767 31.823 -0.782 0.000 0.658 101 V HN 0.194 nan 8.190 nan 0.000 0.452 102 R N 0.049 120.339 120.500 -0.349 0.000 2.092 102 R HA -0.160 4.180 4.340 0.000 0.000 0.231 102 R C 2.237 178.413 176.300 -0.206 0.000 1.119 102 R CA 1.924 57.827 56.100 -0.328 0.000 0.970 102 R CB -0.939 28.994 30.300 -0.612 0.000 0.864 102 R HN 0.734 nan 8.270 nan 0.000 0.440 103 H N -1.111 117.832 119.070 -0.212 0.000 2.357 103 H HA -0.036 4.520 4.556 0.000 0.000 0.301 103 H C 1.619 176.887 175.328 -0.099 0.000 1.082 103 H CA 2.178 58.142 56.048 -0.140 0.000 1.342 103 H CB -0.065 29.640 29.762 -0.095 0.000 1.389 103 H HN 0.369 nan 8.280 nan 0.000 0.511 104 H N -1.663 117.402 119.070 -0.008 0.000 2.470 104 H HA 0.113 4.669 4.556 0.000 0.000 0.289 104 H C 0.128 175.453 175.328 -0.005 0.000 1.033 104 H CA 0.976 57.047 56.048 0.039 0.000 1.331 104 H CB 0.308 30.210 29.762 0.233 0.000 1.414 104 H HN 0.278 nan 8.280 nan 0.000 0.545 105 C N 2.600 121.919 119.300 0.031 0.000 3.002 105 C HA 0.174 4.634 4.460 0.000 0.000 0.248 105 C C -1.312 173.641 174.990 -0.063 0.000 1.153 105 C CA -1.134 57.908 59.018 0.041 0.000 1.502 105 C CB 1.209 29.032 27.740 0.138 0.000 1.805 105 C HN 0.320 nan 8.230 nan 0.000 0.450 106 P HA -0.105 nan 4.420 nan 0.000 0.230 106 P C 0.658 177.634 177.300 -0.540 0.000 1.158 106 P CA 1.544 64.413 63.100 -0.385 0.000 0.769 106 P CB 0.159 31.557 31.700 -0.503 0.000 0.807 107 H N -2.508 116.579 119.070 0.028 0.000 3.233 107 H HA 0.193 4.749 4.556 0.000 0.000 0.263 107 H C 0.146 175.515 175.328 0.070 0.000 1.168 107 H CA 0.104 56.177 56.048 0.042 0.000 1.159 107 H CB 0.329 30.108 29.762 0.029 0.000 1.593 107 H HN 0.012 nan 8.280 nan 0.000 0.580 108 T N 5.665 120.326 114.554 0.179 0.000 2.851 108 T HA 0.148 4.498 4.350 0.000 0.000 0.298 108 T C -2.190 172.625 174.700 0.192 0.000 0.977 108 T CA -1.105 61.118 62.100 0.205 0.000 1.126 108 T CB 1.590 70.658 68.868 0.334 0.000 0.916 108 T HN 0.133 nan 8.240 nan 0.000 0.529 109 P HA 0.271 nan 4.420 nan 0.000 0.269 109 P C -0.699 176.706 177.300 0.175 0.000 1.209 109 P CA -0.181 62.999 63.100 0.133 0.000 0.776 109 P CB 0.650 32.405 31.700 0.092 0.000 0.876 110 I N 2.525 123.184 120.570 0.148 0.000 2.406 110 I HA 0.246 4.416 4.170 0.000 0.000 0.290 110 I C -0.179 176.001 176.117 0.105 0.000 0.999 110 I CA -1.039 60.354 61.300 0.155 0.000 1.124 110 I CB 1.588 39.676 38.000 0.147 0.000 1.289 110 I HN 0.084 nan 8.210 nan 0.000 0.441 111 L N 6.622 127.897 121.223 0.087 0.000 2.295 111 L HA 0.421 4.761 4.340 0.000 0.000 0.285 111 L C -0.514 176.404 176.870 0.080 0.000 1.035 111 L CA -0.402 54.468 54.840 0.050 0.000 0.806 111 L CB 1.469 43.513 42.059 -0.026 0.000 1.214 111 L HN 0.394 nan 8.230 nan 0.000 0.426 112 L N 4.859 126.163 121.223 0.136 0.000 2.264 112 L HA 0.584 4.924 4.340 0.000 0.000 0.289 112 L C -0.759 176.230 176.870 0.198 0.000 1.044 112 L CA 0.032 55.021 54.840 0.248 0.000 0.807 112 L CB 1.201 43.483 42.059 0.373 0.000 1.192 112 L HN 0.317 nan 8.230 nan 0.000 0.425 113 V N 4.952 124.923 119.914 0.095 0.000 2.444 113 V HA 0.634 4.754 4.120 0.000 0.000 0.294 113 V C 0.581 176.455 176.094 -0.367 0.000 1.022 113 V CA -0.525 61.688 62.300 -0.146 0.000 0.850 113 V CB 1.412 33.117 31.823 -0.196 0.000 0.992 113 V HN 0.885 nan 8.190 nan 0.000 0.426 114 G N 2.902 111.375 108.800 -0.546 0.000 2.325 114 G HA2 0.579 4.539 3.960 0.000 0.000 0.298 114 G HA3 0.579 4.539 3.960 0.000 0.000 0.298 114 G C 0.105 174.703 174.900 -0.504 0.000 1.134 114 G CA -0.023 44.517 45.100 -0.933 0.000 0.876 114 G HN 0.768 nan 8.290 nan 0.000 0.452 115 T N -0.917 113.371 114.554 -0.444 0.000 2.937 115 T HA 0.526 4.876 4.350 0.000 0.000 0.283 115 T C 0.354 174.978 174.700 -0.127 0.000 1.012 115 T CA -0.781 61.193 62.100 -0.209 0.000 0.997 115 T CB 1.338 70.124 68.868 -0.136 0.000 1.136 115 T HN 0.644 nan 8.240 nan 0.000 0.551 116 K N -0.119 120.247 120.400 -0.058 0.000 3.071 116 K HA -0.151 4.169 4.320 0.000 0.000 0.265 116 K C 0.720 177.298 176.600 -0.038 0.000 1.060 116 K CA 0.392 56.663 56.287 -0.027 0.000 0.767 116 K CB -1.582 30.918 32.500 -0.000 0.000 1.241 116 K HN 0.494 nan 8.250 nan 0.000 0.486 117 L N 2.117 123.308 121.223 -0.053 0.000 2.081 117 L HA -0.222 4.118 4.340 0.000 0.000 0.212 117 L C 2.253 179.101 176.870 -0.036 0.000 1.080 117 L CA 2.611 57.424 54.840 -0.045 0.000 0.754 117 L CB -0.372 41.653 42.059 -0.056 0.000 0.893 117 L HN 0.450 nan 8.230 nan 0.000 0.433 118 D N -0.934 119.438 120.400 -0.045 0.000 2.221 118 D HA -0.265 4.375 4.640 0.000 0.000 0.204 118 D C 1.973 178.251 176.300 -0.036 0.000 0.982 118 D CA 1.371 55.342 54.000 -0.049 0.000 0.857 118 D CB -0.454 40.302 40.800 -0.074 0.000 0.934 118 D HN 0.481 nan 8.370 nan 0.000 0.475 119 L N -0.221 120.986 121.223 -0.026 0.000 2.492 119 L HA 0.119 4.459 4.340 0.000 0.000 0.223 119 L C 2.751 179.619 176.870 -0.003 0.000 1.132 119 L CA -0.066 54.766 54.840 -0.012 0.000 0.850 119 L CB -0.201 41.857 42.059 -0.001 0.000 0.966 119 L HN -0.062 nan 8.230 nan 0.000 0.454 120 R N 0.628 121.126 120.500 -0.004 0.000 2.115 120 R HA -0.141 4.199 4.340 0.000 0.000 0.230 120 R C 0.743 177.045 176.300 0.002 0.000 1.111 120 R CA 1.451 57.554 56.100 0.005 0.000 0.976 120 R CB 0.134 30.439 30.300 0.009 0.000 0.870 120 R HN 0.261 nan 8.270 nan 0.000 0.445 121 D N -0.272 120.125 120.400 -0.005 0.000 2.340 121 D HA 0.000 4.641 4.640 0.000 0.000 0.217 121 D C -0.749 175.547 176.300 -0.006 0.000 1.081 121 D CA 0.197 54.193 54.000 -0.006 0.000 0.842 121 D CB 0.279 41.072 40.800 -0.012 0.000 0.934 121 D HN 0.178 nan 8.370 nan 0.000 0.511 122 D N 0.102 120.499 120.400 -0.005 0.000 2.316 122 D HA 0.006 4.646 4.640 0.000 0.000 0.245 122 D C 1.562 177.862 176.300 0.000 0.000 1.171 122 D CA -0.187 53.810 54.000 -0.005 0.000 0.856 122 D CB 0.958 41.754 40.800 -0.006 0.000 1.090 122 D HN -0.158 nan 8.370 nan 0.000 0.476 123 K N 2.034 122.433 120.400 -0.001 0.000 2.113 123 K HA -0.210 4.110 4.320 0.000 0.000 0.208 123 K C 1.026 177.629 176.600 0.005 0.000 1.047 123 K CA 1.922 58.211 56.287 0.002 0.000 0.928 123 K CB -1.012 31.488 32.500 0.001 0.000 0.716 123 K HN 0.597 nan 8.250 nan 0.000 0.446 124 D N 0.413 120.816 120.400 0.005 0.000 2.123 124 D HA -0.038 4.603 4.640 0.000 0.000 0.200 124 D C 2.042 178.350 176.300 0.012 0.000 0.976 124 D CA 1.775 55.780 54.000 0.008 0.000 0.831 124 D CB -0.607 40.198 40.800 0.008 0.000 0.974 124 D HN 0.444 nan 8.370 nan 0.000 0.469 125 T N 0.660 115.222 114.554 0.013 0.000 2.720 125 T HA -0.102 4.248 4.350 0.000 0.000 0.268 125 T C 2.048 176.759 174.700 0.019 0.000 1.037 125 T CA 0.729 62.840 62.100 0.018 0.000 1.144 125 T CB -0.305 68.573 68.868 0.017 0.000 0.864 125 T HN 0.147 nan 8.240 nan 0.000 0.444 126 I N 1.450 122.029 120.570 0.015 0.000 2.315 126 I HA -0.115 4.055 4.170 0.000 0.000 0.248 126 I C 3.169 179.295 176.117 0.016 0.000 1.117 126 I CA 1.643 62.953 61.300 0.015 0.000 1.404 126 I CB -0.559 37.448 38.000 0.011 0.000 1.071 126 I HN 0.344 nan 8.210 nan 0.000 0.419 127 E N 1.191 121.399 120.200 0.014 0.000 2.107 127 E HA -0.152 4.198 4.350 0.000 0.000 0.191 127 E C 2.242 178.852 176.600 0.016 0.000 0.982 127 E CA 0.814 57.222 56.400 0.014 0.000 0.809 127 E CB -0.593 29.114 29.700 0.011 0.000 0.756 127 E HN 0.449 nan 8.360 nan 0.000 0.459 128 R N -0.558 119.954 120.500 0.019 0.000 2.148 128 R HA 0.109 4.449 4.340 0.000 0.000 0.227 128 R C 2.498 178.814 176.300 0.026 0.000 1.103 128 R CA 1.079 57.192 56.100 0.022 0.000 0.983 128 R CB -0.286 30.028 30.300 0.025 0.000 0.874 128 R HN 0.390 nan 8.270 nan 0.000 0.451 129 L N -0.130 121.109 121.223 0.026 0.000 2.131 129 L HA -0.118 4.222 4.340 0.000 0.000 0.206 129 L C 3.161 180.046 176.870 0.025 0.000 1.087 129 L CA 1.309 56.166 54.840 0.029 0.000 0.767 129 L CB -0.562 41.516 42.059 0.031 0.000 0.917 129 L HN 0.175 nan 8.230 nan 0.000 0.441 130 R N 0.495 121.008 120.500 0.021 0.000 2.120 130 R HA -0.172 4.168 4.340 0.000 0.000 0.234 130 R C 1.821 178.132 176.300 0.017 0.000 1.123 130 R CA 1.965 58.076 56.100 0.018 0.000 0.975 130 R CB -2.274 28.035 30.300 0.015 0.000 0.866 130 R HN 0.602 nan 8.270 nan 0.000 0.446 131 D N 1.036 121.446 120.400 0.018 0.000 2.224 131 D HA -0.081 4.559 4.640 0.000 0.000 0.205 131 D C 1.814 178.125 176.300 0.019 0.000 0.965 131 D CA 1.020 55.030 54.000 0.017 0.000 0.852 131 D CB -0.092 40.718 40.800 0.017 0.000 0.947 131 D HN 0.419 nan 8.370 nan 0.000 0.494 132 K N -0.683 119.731 120.400 0.023 0.000 2.487 132 K HA 0.228 4.548 4.320 0.000 0.000 0.192 132 K C 1.510 178.124 176.600 0.023 0.000 1.027 132 K CA 0.887 57.188 56.287 0.025 0.000 1.054 132 K CB 0.117 32.635 32.500 0.031 0.000 0.824 132 K HN 0.579 nan 8.250 nan 0.000 0.510 133 K N 0.611 121.023 120.400 0.021 0.000 3.160 133 K HA -0.185 4.135 4.320 0.000 0.000 0.280 133 K C 0.057 176.671 176.600 0.023 0.000 1.154 133 K CA 1.600 57.899 56.287 0.019 0.000 0.822 133 K CB -2.740 29.770 32.500 0.017 0.000 1.239 133 K HN 0.276 nan 8.250 nan 0.000 0.489 134 L N -2.279 118.959 121.223 0.026 0.000 2.235 134 L HA 0.988 5.329 4.340 0.000 0.000 0.260 134 L C 0.591 177.478 176.870 0.028 0.000 1.025 134 L CA -0.870 53.988 54.840 0.031 0.000 0.836 134 L CB 2.379 44.463 42.059 0.041 0.000 1.395 134 L HN 0.685 nan 8.230 nan 0.000 0.443 135 A N -0.140 122.696 122.820 0.028 0.000 2.610 135 A HA 0.816 5.137 4.320 0.000 0.000 0.291 135 A C -2.889 174.706 177.584 0.019 0.000 1.086 135 A CA -1.186 50.863 52.037 0.021 0.000 0.677 135 A CB 1.291 20.300 19.000 0.015 0.000 1.278 135 A HN 0.359 nan 8.150 nan 0.000 0.414 136 P HA 0.313 nan 4.420 nan 0.000 0.270 136 P C -0.470 176.820 177.300 -0.016 0.000 1.223 136 P CA -0.233 62.875 63.100 0.015 0.000 0.785 136 P CB 0.233 31.944 31.700 0.019 0.000 0.923 137 I N 1.240 121.786 120.570 -0.040 0.000 2.471 137 I HA 0.093 4.263 4.170 0.000 0.000 0.286 137 I C 1.362 177.442 176.117 -0.063 0.000 1.079 137 I CA 0.132 61.334 61.300 -0.164 0.000 1.398 137 I CB -0.291 37.507 38.000 -0.336 0.000 1.403 137 I HN 0.409 nan 8.210 nan 0.000 0.530 138 T N 3.052 117.561 114.554 -0.075 0.000 2.847 138 T HA 0.205 4.555 4.350 0.000 0.000 0.279 138 T C 1.132 175.877 174.700 0.074 0.000 0.984 138 T CA -0.221 61.893 62.100 0.024 0.000 0.988 138 T CB 1.031 69.911 68.868 0.020 0.000 1.040 138 T HN 0.541 nan 8.240 nan 0.000 0.528 139 Y N 2.090 122.418 120.300 0.046 0.000 2.114 139 Y HA 0.058 4.608 4.550 -0.000 0.000 0.284 139 Y C -0.868 175.043 175.900 0.017 0.000 1.143 139 Y CA 1.490 59.663 58.100 0.121 0.000 1.135 139 Y CB -1.313 37.222 38.460 0.126 0.000 0.980 139 Y HN 0.506 nan 8.280 nan 0.000 0.499 140 P HA -0.228 nan 4.420 nan 0.000 0.216 140 P C 1.206 178.398 177.300 -0.180 0.000 1.153 140 P CA 2.258 65.297 63.100 -0.101 0.000 0.858 140 P CB -0.130 31.570 31.700 -0.000 0.000 0.789 141 Q N -0.986 118.728 119.800 -0.143 0.000 2.045 141 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 141 Q C 2.429 178.323 176.000 -0.178 0.000 0.991 141 Q CA 1.890 57.618 55.803 -0.125 0.000 0.851 141 Q CB -1.131 27.500 28.738 -0.179 0.000 0.911 141 Q HN 0.281 nan 8.270 nan 0.000 0.418 142 G N 0.565 109.094 108.800 -0.452 0.000 2.422 142 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 142 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 142 G C 1.338 175.572 174.900 -1.111 0.000 1.146 142 G CA 0.424 45.020 45.100 -0.841 0.000 0.769 142 G HN 0.175 nan 8.290 nan 0.000 0.547 143 L N 1.400 122.058 121.223 -0.942 0.000 2.012 143 L HA 0.042 4.382 4.340 0.000 0.000 0.210 143 L C 3.162 179.841 176.870 -0.319 0.000 1.073 143 L CA 2.060 56.547 54.840 -0.589 0.000 0.748 143 L CB -0.777 40.980 42.059 -0.504 0.000 0.891 143 L HN 0.260 nan 8.230 nan 0.000 0.431 144 A N -1.436 121.236 122.820 -0.247 0.000 1.933 144 A HA -0.269 4.051 4.320 0.000 0.000 0.218 144 A C 2.301 179.792 177.584 -0.156 0.000 1.175 144 A CA 2.126 54.072 52.037 -0.152 0.000 0.628 144 A CB -0.616 18.322 19.000 -0.103 0.000 0.814 144 A HN 0.498 nan 8.150 nan 0.000 0.444 145 M N 0.168 119.670 119.600 -0.164 0.000 2.132 145 M HA 0.035 4.515 4.480 0.000 0.000 0.263 145 M C 2.143 178.328 176.300 -0.192 0.000 1.065 145 M CA 1.742 56.919 55.300 -0.205 0.000 1.122 145 M CB -0.573 31.894 32.600 -0.221 0.000 1.365 145 M HN 0.349 nan 8.290 nan 0.000 0.411 146 A N 0.179 122.905 122.820 -0.157 0.000 1.940 146 A HA -0.211 4.109 4.320 0.000 0.000 0.219 146 A C 2.260 179.778 177.584 -0.111 0.000 1.176 146 A CA 2.048 54.034 52.037 -0.085 0.000 0.631 146 A CB -0.686 18.313 19.000 -0.001 0.000 0.814 146 A HN 0.620 nan 8.150 nan 0.000 0.446 147 R N -0.862 119.566 120.500 -0.120 0.000 2.073 147 R HA -0.105 4.235 4.340 0.000 0.000 0.229 147 R C 2.325 178.543 176.300 -0.136 0.000 1.120 147 R CA 1.370 57.407 56.100 -0.104 0.000 0.967 147 R CB -0.300 29.948 30.300 -0.087 0.000 0.862 147 R HN 0.813 nan 8.270 nan 0.000 0.436 148 E N 0.864 120.962 120.200 -0.170 0.000 2.058 148 E HA -0.204 4.146 4.350 0.000 0.000 0.194 148 E C 1.625 178.019 176.600 -0.342 0.000 0.997 148 E CA 1.226 57.501 56.400 -0.208 0.000 0.801 148 E CB 0.111 29.685 29.700 -0.209 0.000 0.746 148 E HN 0.127 nan 8.360 nan 0.000 0.450 149 I N 0.504 120.809 120.570 -0.441 0.000 2.676 149 I HA 0.003 4.174 4.170 0.000 0.000 0.259 149 I C 1.704 177.498 176.117 -0.538 0.000 1.194 149 I CA 1.342 62.158 61.300 -0.807 0.000 1.473 149 I CB -1.239 36.450 38.000 -0.519 0.000 1.096 149 I HN 0.444 nan 8.210 nan 0.000 0.443 150 G N 1.893 110.548 108.800 -0.242 0.000 2.221 150 G HA2 -0.258 3.702 3.960 0.000 0.000 0.265 150 G HA3 -0.258 3.702 3.960 0.000 0.000 0.265 150 G C 0.546 175.428 174.900 -0.030 0.000 1.041 150 G CA 0.633 45.678 45.100 -0.092 0.000 0.807 150 G HN 0.602 nan 8.290 nan 0.000 0.502 151 S N -1.375 114.303 115.700 -0.037 0.000 2.592 151 S HA 0.507 4.978 4.470 0.000 0.000 0.271 151 S C 1.846 176.470 174.600 0.039 0.000 1.326 151 S CA 0.322 58.537 58.200 0.026 0.000 1.024 151 S CB 1.851 65.080 63.200 0.049 0.000 0.921 151 S HN 1.623 nan 8.310 nan 0.000 0.527 152 V N -0.965 118.981 119.914 0.053 0.000 3.041 152 V HA 0.407 4.527 4.120 0.000 0.000 0.260 152 V C 0.464 176.588 176.094 0.049 0.000 1.105 152 V CA 1.173 63.501 62.300 0.047 0.000 1.125 152 V CB -1.459 30.393 31.823 0.048 0.000 0.730 152 V HN 0.905 nan 8.190 nan 0.000 0.479 153 K N -0.574 119.864 120.400 0.062 0.000 2.572 153 K HA 0.405 4.725 4.320 0.000 0.000 0.263 153 K C -1.799 174.879 176.600 0.129 0.000 0.932 153 K CA -0.589 55.743 56.287 0.075 0.000 0.838 153 K CB 1.601 34.121 32.500 0.032 0.000 1.366 153 K HN 0.166 nan 8.250 nan 0.000 0.425 154 Y N 4.870 125.181 120.300 0.017 0.000 2.330 154 Y HA 0.701 5.251 4.550 0.000 0.000 0.336 154 Y C -1.463 174.470 175.900 0.055 0.000 1.036 154 Y CA -0.674 57.445 58.100 0.031 0.000 1.125 154 Y CB 0.751 39.204 38.460 -0.013 0.000 1.194 154 Y HN 0.502 nan 8.280 nan 0.000 0.469 155 L N 5.707 126.558 121.223 -0.619 0.000 2.422 155 L HA 0.506 4.846 4.340 0.000 0.000 0.264 155 L C -0.914 175.550 176.870 -0.677 0.000 0.984 155 L CA -0.877 53.654 54.840 -0.514 0.000 0.819 155 L CB 2.575 44.471 42.059 -0.271 0.000 1.330 155 L HN 0.575 nan 8.230 nan 0.000 0.410 156 E N 1.408 121.337 120.200 -0.451 0.000 2.191 156 E HA 0.657 5.007 4.350 0.000 0.000 0.274 156 E C -1.064 175.418 176.600 -0.198 0.000 0.948 156 E CA -0.569 55.648 56.400 -0.306 0.000 0.802 156 E CB 2.386 32.000 29.700 -0.144 0.000 1.137 156 E HN 0.687 nan 8.360 nan 0.000 0.397 157 C N -0.093 119.106 119.300 -0.170 0.000 3.320 157 C HA 0.802 5.262 4.460 0.000 0.000 0.335 157 C C -0.902 174.042 174.990 -0.077 0.000 1.430 157 C CA -0.847 58.106 59.018 -0.108 0.000 1.271 157 C CB 1.367 29.046 27.740 -0.103 0.000 1.609 157 C HN 0.605 nan 8.230 nan 0.000 0.457 158 S N -0.053 115.624 115.700 -0.039 0.000 2.647 158 S HA 0.658 5.129 4.470 0.000 0.000 0.300 158 S C 0.626 175.243 174.600 0.028 0.000 1.129 158 S CA 0.312 58.499 58.200 -0.021 0.000 1.029 158 S CB 1.413 64.585 63.200 -0.046 0.000 1.007 158 S HN 2.028 nan 8.310 nan 0.000 0.484 159 A N 4.624 127.502 122.820 0.095 0.000 1.968 159 A HA 0.073 4.393 4.320 0.000 0.000 0.217 159 A C 1.808 179.513 177.584 0.203 0.000 1.169 159 A CA 1.088 53.252 52.037 0.212 0.000 0.638 159 A CB -0.563 18.626 19.000 0.315 0.000 0.812 159 A HN 0.797 nan 8.150 nan 0.000 0.446 160 L N 0.309 121.483 121.223 -0.080 0.000 1.988 160 L HA -0.102 4.238 4.340 0.000 0.000 0.207 160 L C 2.735 179.456 176.870 -0.249 0.000 1.071 160 L CA 2.933 57.442 54.840 -0.552 0.000 0.744 160 L CB -0.879 40.765 42.059 -0.691 0.000 0.893 160 L HN 0.514 nan 8.230 nan 0.000 0.433 161 T N -4.379 110.087 114.554 -0.147 0.000 3.088 161 T HA -0.016 4.334 4.350 0.000 0.000 0.259 161 T C 1.190 175.868 174.700 -0.035 0.000 1.122 161 T CA 0.678 62.725 62.100 -0.088 0.000 1.095 161 T CB -0.068 68.755 68.868 -0.076 0.000 0.930 161 T HN 0.539 nan 8.240 nan 0.000 0.508 162 Q N -1.028 118.770 119.800 -0.004 0.000 2.324 162 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 162 Q C 0.649 176.663 176.000 0.023 0.000 0.645 162 Q CA 0.815 56.639 55.803 0.035 0.000 1.377 162 Q CB -2.183 26.581 28.738 0.043 0.000 1.486 162 Q HN 0.892 nan 8.270 nan 0.000 0.796 163 R N 0.772 121.268 120.500 -0.006 0.000 2.458 163 R HA 0.394 4.735 4.340 0.000 0.000 0.303 163 R C 1.325 177.613 176.300 -0.020 0.000 1.013 163 R CA 1.335 57.426 56.100 -0.016 0.000 1.026 163 R CB -0.642 29.638 30.300 -0.033 0.000 0.948 163 R HN 0.872 nan 8.270 nan 0.000 0.417 164 G N 0.965 109.755 108.800 -0.017 0.000 2.189 164 G HA2 -0.243 3.717 3.960 0.000 0.000 0.267 164 G HA3 -0.243 3.717 3.960 0.000 0.000 0.267 164 G C 0.982 175.870 174.900 -0.020 0.000 0.975 164 G CA 0.808 45.888 45.100 -0.033 0.000 0.644 164 G HN 1.150 nan 8.290 nan 0.000 0.537 165 L N 0.978 122.222 121.223 0.035 0.000 2.023 165 L HA 0.194 4.534 4.340 0.000 0.000 0.205 165 L C 2.808 179.771 176.870 0.154 0.000 1.073 165 L CA 3.118 58.016 54.840 0.097 0.000 0.745 165 L CB -0.808 41.350 42.059 0.165 0.000 0.900 165 L HN 0.116 nan 8.230 nan 0.000 0.435 166 K N -1.022 119.492 120.400 0.190 0.000 2.097 166 K HA -0.111 4.209 4.320 0.000 0.000 0.206 166 K C 2.093 178.766 176.600 0.121 0.000 1.049 166 K CA 1.498 57.932 56.287 0.246 0.000 0.933 166 K CB -1.459 31.174 32.500 0.222 0.000 0.717 166 K HN 0.661 nan 8.250 nan 0.000 0.442 167 T N 1.089 115.668 114.554 0.042 0.000 2.684 167 T HA -0.163 4.187 4.350 0.000 0.000 0.267 167 T C 1.994 176.640 174.700 -0.089 0.000 1.036 167 T CA 1.649 63.740 62.100 -0.014 0.000 1.148 167 T CB -0.587 68.262 68.868 -0.031 0.000 0.863 167 T HN 0.131 nan 8.240 nan 0.000 0.436 168 V N 0.866 120.673 119.914 -0.179 0.000 2.250 168 V HA -0.233 3.887 4.120 0.000 0.000 0.253 168 V C 2.130 177.905 176.094 -0.532 0.000 1.065 168 V CA 1.980 64.034 62.300 -0.410 0.000 1.039 168 V CB -0.781 30.667 31.823 -0.625 0.000 0.647 168 V HN 0.447 nan 8.190 nan 0.000 0.446 169 F N -0.293 119.497 119.950 -0.266 0.000 2.416 169 F HA 0.007 4.534 4.527 0.000 0.000 0.296 169 F C 2.173 177.908 175.800 -0.109 0.000 1.099 169 F CA 1.004 58.835 58.000 -0.283 0.000 1.427 169 F CB -0.514 38.072 39.000 -0.690 0.000 1.079 169 F HN 0.155 nan 8.300 nan 0.000 0.536 170 D N 0.262 120.707 120.400 0.074 0.000 2.144 170 D HA -0.134 4.506 4.640 0.000 0.000 0.199 170 D C 2.136 178.447 176.300 0.019 0.000 0.984 170 D CA 1.076 55.113 54.000 0.063 0.000 0.834 170 D CB -0.181 40.655 40.800 0.060 0.000 0.955 170 D HN 0.202 nan 8.370 nan 0.000 0.465 171 E N 0.434 120.617 120.200 -0.028 0.000 2.107 171 E HA -0.049 4.301 4.350 0.000 0.000 0.191 171 E C 2.091 178.671 176.600 -0.033 0.000 0.982 171 E CA 0.674 57.054 56.400 -0.034 0.000 0.809 171 E CB -0.191 29.472 29.700 -0.061 0.000 0.756 171 E HN 0.196 nan 8.360 nan 0.000 0.459 172 A N 1.454 124.234 122.820 -0.067 0.000 1.883 172 A HA -0.175 4.146 4.320 0.000 0.000 0.217 172 A C 2.330 179.923 177.584 0.015 0.000 1.186 172 A CA 1.256 53.270 52.037 -0.040 0.000 0.624 172 A CB -0.727 18.230 19.000 -0.072 0.000 0.822 172 A HN 0.169 nan 8.150 nan 0.000 0.444 173 I N -1.120 119.475 120.570 0.041 0.000 2.226 173 I HA -0.254 3.917 4.170 0.000 0.000 0.245 173 I C 2.888 179.028 176.117 0.039 0.000 1.100 173 I CA 1.524 62.857 61.300 0.054 0.000 1.374 173 I CB -0.350 37.695 38.000 0.075 0.000 1.057 173 I HN 0.355 nan 8.210 nan 0.000 0.413 174 R N 0.822 121.341 120.500 0.031 0.000 2.105 174 R HA -0.124 4.216 4.340 0.000 0.000 0.239 174 R C 2.303 178.619 176.300 0.026 0.000 1.135 174 R CA 1.344 57.461 56.100 0.027 0.000 0.967 174 R CB -1.139 29.175 30.300 0.022 0.000 0.861 174 R HN 0.566 nan 8.270 nan 0.000 0.442 175 A N -0.464 122.370 122.820 0.024 0.000 1.972 175 A HA -0.048 4.272 4.320 0.000 0.000 0.219 175 A C 2.372 179.976 177.584 0.034 0.000 1.169 175 A CA 1.846 53.900 52.037 0.029 0.000 0.635 175 A CB -0.371 18.647 19.000 0.029 0.000 0.810 175 A HN 0.394 nan 8.150 nan 0.000 0.446 176 V N -0.264 119.669 119.914 0.032 0.000 2.446 176 V HA 0.044 4.164 4.120 0.000 0.000 0.244 176 V C 1.446 177.557 176.094 0.029 0.000 1.039 176 V CA 0.678 62.997 62.300 0.031 0.000 1.045 176 V CB -0.585 31.257 31.823 0.031 0.000 0.681 176 V HN 0.423 nan 8.190 nan 0.000 0.459 177 L N 0.000 121.241 121.223 0.030 0.000 2.949 177 L HA 0.000 4.340 4.340 0.000 0.000 0.249 177 L CA 0.000 54.856 54.840 0.027 0.000 0.813 177 L CB 0.000 42.076 42.059 0.029 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502