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 1qso_1_B DATA FIRST_RESID 8 DATA SEQUENCE NITVRFVTEN DKEGWQRLWK SYQDFYEVSF PDDLDDFNFG RFLDPNIKMW DATA SEQUENCE AAVAVESSSE KIIGMINFFN HMTTWDFKDK IYINDLYVDE NSRVKGAGGK DATA SEQUENCE LIQFVYDEAD KLGTPSVYWC TDESNHRAQL LYVKVGYKAP KILYKRKGY 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.494 175.510 -0.026 0.000 1.280 8 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 8 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 9 I N 0.660 121.211 120.570 -0.032 0.000 2.569 9 I HA 0.439 4.609 4.170 -0.000 0.000 0.296 9 I C -0.168 175.922 176.117 -0.045 0.000 1.028 9 I CA -0.213 61.061 61.300 -0.043 0.000 1.082 9 I CB 1.527 39.494 38.000 -0.055 0.000 1.264 9 I HN 0.563 nan 8.210 nan 0.000 0.429 10 T N 5.042 119.564 114.554 -0.053 0.000 2.792 10 T HA 0.565 4.915 4.350 -0.000 0.000 0.280 10 T C -0.333 174.302 174.700 -0.109 0.000 0.990 10 T CA -0.427 61.638 62.100 -0.059 0.000 0.960 10 T CB 1.957 70.802 68.868 -0.040 0.000 0.939 10 T HN 0.227 nan 8.240 nan 0.000 0.439 11 V N 5.537 125.362 119.914 -0.148 0.000 2.357 11 V HA 0.650 4.770 4.120 -0.000 0.000 0.284 11 V C 0.137 175.930 176.094 -0.502 0.000 1.018 11 V CA -0.835 61.268 62.300 -0.329 0.000 0.841 11 V CB 0.985 32.600 31.823 -0.346 0.000 0.991 11 V HN 0.884 nan 8.190 nan 0.000 0.437 12 R N 3.306 123.478 120.500 -0.548 0.000 2.855 12 R HA 0.669 5.009 4.340 -0.000 0.000 0.266 12 R C -1.080 174.936 176.300 -0.474 0.000 1.034 12 R CA -0.893 54.928 56.100 -0.465 0.000 0.944 12 R CB 1.367 31.600 30.300 -0.113 0.000 1.219 12 R HN 0.319 nan 8.270 nan 0.000 0.474 13 F N 0.475 120.346 119.950 -0.133 0.000 2.496 13 F HA 0.143 4.670 4.527 -0.000 0.000 0.344 13 F C 0.976 176.727 175.800 -0.082 0.000 1.155 13 F CA -0.417 57.550 58.000 -0.056 0.000 1.302 13 F CB 1.201 40.253 39.000 0.086 0.000 1.159 13 F HN 0.159 nan 8.300 nan 0.000 0.595 14 V N 3.064 123.046 119.914 0.113 0.000 2.614 14 V HA 0.246 4.366 4.120 -0.000 0.000 0.291 14 V C 0.228 176.333 176.094 0.018 0.000 1.049 14 V CA -0.127 62.193 62.300 0.035 0.000 1.038 14 V CB 1.167 32.949 31.823 -0.068 0.000 0.980 14 V HN 0.889 nan 8.190 nan 0.000 0.481 15 T N 1.700 116.316 114.554 0.103 0.000 2.936 15 T HA 0.384 4.734 4.350 -0.000 0.000 0.282 15 T C 0.905 175.730 174.700 0.209 0.000 1.003 15 T CA -0.015 62.143 62.100 0.096 0.000 1.005 15 T CB 1.309 70.232 68.868 0.092 0.000 1.097 15 T HN 0.715 nan 8.240 nan 0.000 0.532 16 E N 0.200 120.511 120.200 0.185 0.000 2.209 16 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 16 E C 1.611 178.339 176.600 0.213 0.000 0.993 16 E CA 1.151 57.719 56.400 0.282 0.000 0.819 16 E CB -0.091 29.701 29.700 0.152 0.000 0.745 16 E HN 0.560 nan 8.360 nan 0.000 0.477 17 N N 0.840 119.629 118.700 0.149 0.000 2.512 17 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 17 N C 0.051 175.627 175.510 0.111 0.000 1.073 17 N CA 0.762 53.873 53.050 0.101 0.000 0.911 17 N CB 0.191 38.725 38.487 0.078 0.000 0.964 17 N HN 0.233 nan 8.380 nan 0.000 0.447 18 D N 0.307 120.818 120.400 0.184 0.000 2.358 18 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 18 D C 1.448 177.863 176.300 0.192 0.000 1.123 18 D CA 0.042 54.165 54.000 0.205 0.000 0.833 18 D CB 0.374 41.325 40.800 0.252 0.000 0.946 18 D HN 0.262 nan 8.370 nan 0.000 0.505 19 K N 1.328 121.696 120.400 -0.055 0.000 2.057 19 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 19 K C 1.845 178.386 176.600 -0.098 0.000 1.050 19 K CA 0.961 56.931 56.287 -0.527 0.000 0.935 19 K CB 0.293 32.325 32.500 -0.781 0.000 0.715 19 K HN -0.002 nan 8.250 nan 0.000 0.439 20 E N -0.658 119.533 120.200 -0.016 0.000 2.051 20 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 20 E C 1.896 178.552 176.600 0.094 0.000 0.991 20 E CA 1.407 57.831 56.400 0.039 0.000 0.799 20 E CB -0.241 29.478 29.700 0.031 0.000 0.748 20 E HN 0.489 nan 8.360 nan 0.000 0.449 21 G N 0.259 109.131 108.800 0.120 0.000 2.402 21 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 21 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 21 G C 1.231 176.243 174.900 0.187 0.000 1.162 21 G CA 0.655 45.836 45.100 0.136 0.000 0.777 21 G HN 0.507 nan 8.290 nan 0.000 0.539 22 W N 0.916 122.271 121.300 0.090 0.000 2.379 22 W HA -0.065 4.595 4.660 -0.000 0.000 0.307 22 W C 2.700 179.331 176.519 0.187 0.000 1.200 22 W CA 1.644 59.084 57.345 0.157 0.000 1.297 22 W CB -0.122 29.487 29.460 0.248 0.000 1.140 22 W HN 0.288 nan 8.180 nan 0.000 0.507 23 Q N 0.413 120.377 119.800 0.273 0.000 2.124 23 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 23 Q C 2.482 178.502 176.000 0.032 0.000 0.977 23 Q CA 1.824 57.691 55.803 0.107 0.000 0.850 23 Q CB -0.336 28.541 28.738 0.232 0.000 0.901 23 Q HN 0.299 nan 8.270 nan 0.000 0.429 24 R N -0.073 120.456 120.500 0.048 0.000 2.097 24 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 24 R C 2.293 178.600 176.300 0.012 0.000 1.135 24 R CA 1.790 57.914 56.100 0.040 0.000 0.934 24 R CB -0.369 29.965 30.300 0.058 0.000 0.846 24 R HN 0.323 nan 8.270 nan 0.000 0.431 25 L N -0.501 120.727 121.223 0.007 0.000 2.093 25 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 25 L C 2.459 179.248 176.870 -0.136 0.000 1.085 25 L CA 1.059 55.924 54.840 0.042 0.000 0.755 25 L CB -0.602 41.545 42.059 0.147 0.000 0.904 25 L HN 0.508 nan 8.230 nan 0.000 0.435 26 W N 1.618 122.624 121.300 -0.490 0.000 2.342 26 W HA -0.222 4.438 4.660 -0.000 0.000 0.297 26 W C 2.155 178.548 176.519 -0.209 0.000 1.213 26 W CA 1.307 58.339 57.345 -0.521 0.000 1.251 26 W CB 0.060 28.898 29.460 -1.037 0.000 1.136 26 W HN 0.085 nan 8.180 nan 0.000 0.526 27 K N 0.493 120.811 120.400 -0.137 0.000 2.025 27 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 27 K C 2.094 178.546 176.600 -0.246 0.000 1.049 27 K CA 1.662 57.837 56.287 -0.185 0.000 0.933 27 K CB -1.072 31.396 32.500 -0.053 0.000 0.714 27 K HN 0.051 nan 8.250 nan 0.000 0.438 28 S N 1.070 116.642 115.700 -0.213 0.000 2.370 28 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 28 S C 1.860 176.179 174.600 -0.469 0.000 1.033 28 S CA 1.329 59.387 58.200 -0.238 0.000 1.011 28 S CB -0.524 62.620 63.200 -0.094 0.000 0.852 28 S HN 0.335 nan 8.310 nan 0.000 0.457 29 Y N 2.410 122.153 120.300 -0.929 0.000 2.128 29 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 29 Y C 2.371 178.057 175.900 -0.357 0.000 1.154 29 Y CA 1.780 59.353 58.100 -0.878 0.000 1.149 29 Y CB -0.686 37.349 38.460 -0.709 0.000 0.976 29 Y HN 0.275 nan 8.280 nan 0.000 0.505 30 Q N -0.187 119.316 119.800 -0.495 0.000 2.061 30 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 30 Q C 1.727 177.494 176.000 -0.387 0.000 0.984 30 Q CA 1.965 57.416 55.803 -0.586 0.000 0.846 30 Q CB -0.370 27.932 28.738 -0.727 0.000 0.902 30 Q HN 0.767 nan 8.270 nan 0.000 0.421 31 D N -0.357 119.878 120.400 -0.275 0.000 2.312 31 D HA -0.166 4.474 4.640 -0.000 0.000 0.211 31 D C 1.482 177.696 176.300 -0.144 0.000 0.964 31 D CA 0.410 54.296 54.000 -0.191 0.000 0.877 31 D CB -0.396 40.321 40.800 -0.137 0.000 0.924 31 D HN 0.270 nan 8.370 nan 0.000 0.515 32 F N 0.395 120.203 119.950 -0.237 0.000 2.113 32 F HA -0.039 4.488 4.527 -0.000 0.000 0.297 32 F C 1.433 177.077 175.800 -0.260 0.000 1.103 32 F CA 0.880 58.764 58.000 -0.194 0.000 1.248 32 F CB -0.348 38.573 39.000 -0.132 0.000 0.999 32 F HN -0.117 nan 8.300 nan 0.000 0.475 33 Y N 1.457 121.525 120.300 -0.387 0.000 2.502 33 Y HA 0.093 4.643 4.550 -0.000 0.000 0.295 33 Y C 0.396 176.083 175.900 -0.356 0.000 1.193 33 Y CA 0.543 58.388 58.100 -0.425 0.000 1.295 33 Y CB -0.826 37.417 38.460 -0.362 0.000 1.059 33 Y HN 0.206 nan 8.280 nan 0.000 0.514 34 E N -0.297 119.759 120.200 -0.241 0.000 2.269 34 E HA -0.191 4.159 4.350 -0.000 0.000 0.223 34 E C -0.868 175.624 176.600 -0.179 0.000 1.244 34 E CA 0.481 56.760 56.400 -0.203 0.000 0.713 34 E CB -1.739 27.845 29.700 -0.193 0.000 1.178 34 E HN 0.241 nan 8.360 nan 0.000 0.370 35 V N -3.674 116.084 119.914 -0.261 0.000 3.130 35 V HA 0.836 4.956 4.120 -0.000 0.000 0.310 35 V C -0.241 175.550 176.094 -0.505 0.000 1.158 35 V CA -0.579 61.524 62.300 -0.327 0.000 1.029 35 V CB 2.541 34.163 31.823 -0.335 0.000 1.057 35 V HN 0.025 nan 8.190 nan 0.000 0.436 36 S N 1.268 116.689 115.700 -0.466 0.000 2.461 36 S HA 0.631 5.101 4.470 -0.000 0.000 0.216 36 S C -0.821 173.649 174.600 -0.216 0.000 1.201 36 S CA -0.549 57.405 58.200 -0.410 0.000 1.171 36 S CB -0.132 62.947 63.200 -0.201 0.000 1.169 36 S HN 0.592 nan 8.310 nan 0.000 0.456 37 F N 2.913 122.876 119.950 0.021 0.000 2.444 37 F HA 0.385 4.912 4.527 -0.000 0.000 0.331 37 F C -1.593 174.279 175.800 0.120 0.000 1.167 37 F CA -1.973 56.089 58.000 0.103 0.000 1.262 37 F CB -0.150 38.977 39.000 0.212 0.000 1.196 37 F HN 0.293 nan 8.300 nan 0.000 0.583 38 P HA -0.037 nan 4.420 nan 0.000 0.265 38 P C 0.127 177.570 177.300 0.239 0.000 1.193 38 P CA 0.218 63.444 63.100 0.211 0.000 0.765 38 P CB 0.550 32.350 31.700 0.166 0.000 0.823 39 D N 1.995 122.500 120.400 0.175 0.000 2.221 39 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 39 D C 0.845 177.246 176.300 0.170 0.000 0.982 39 D CA 1.222 55.328 54.000 0.176 0.000 0.857 39 D CB -0.144 40.725 40.800 0.115 0.000 0.934 39 D HN 0.410 nan 8.370 nan 0.000 0.475 40 D N -0.586 119.895 120.400 0.135 0.000 2.319 40 D HA -0.074 4.566 4.640 -0.000 0.000 0.230 40 D C 1.856 178.232 176.300 0.127 0.000 1.094 40 D CA -0.141 53.920 54.000 0.103 0.000 0.856 40 D CB -0.224 40.607 40.800 0.052 0.000 0.915 40 D HN 0.271 nan 8.370 nan 0.000 0.517 41 L N 0.494 121.836 121.223 0.199 0.000 2.253 41 L HA 0.105 4.445 4.340 -0.000 0.000 0.205 41 L C 1.114 178.091 176.870 0.179 0.000 1.078 41 L CA 1.328 56.306 54.840 0.230 0.000 0.805 41 L CB -0.293 41.935 42.059 0.281 0.000 0.963 41 L HN -0.287 nan 8.230 nan 0.000 0.459 42 D N 0.470 121.006 120.400 0.228 0.000 2.149 42 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 42 D C 1.618 177.908 176.300 -0.017 0.000 1.001 42 D CA 1.704 55.791 54.000 0.146 0.000 0.849 42 D CB -0.235 40.744 40.800 0.298 0.000 0.939 42 D HN 0.443 nan 8.370 nan 0.000 0.449 43 D N -0.207 120.215 120.400 0.037 0.000 2.097 43 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 43 D C 2.002 178.304 176.300 0.003 0.000 0.984 43 D CA 0.322 54.329 54.000 0.011 0.000 0.826 43 D CB -0.657 40.166 40.800 0.039 0.000 0.973 43 D HN 0.282 nan 8.370 nan 0.000 0.460 44 F N 1.810 121.664 119.950 -0.160 0.000 2.069 44 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 44 F C 2.063 177.635 175.800 -0.380 0.000 1.113 44 F CA 1.009 58.882 58.000 -0.212 0.000 1.214 44 F CB 0.103 39.006 39.000 -0.162 0.000 0.978 44 F HN -0.155 nan 8.300 nan 0.000 0.474 45 N N 0.725 119.068 118.700 -0.595 0.000 2.013 45 N HA -0.250 4.490 4.740 -0.000 0.000 0.195 45 N C 1.678 176.237 175.510 -1.585 0.000 1.051 45 N CA 1.802 54.149 53.050 -1.173 0.000 0.851 45 N CB -1.151 36.664 38.487 -1.120 0.000 1.044 45 N HN 0.299 nan 8.380 nan 0.000 0.422 46 F N 1.437 120.570 119.950 -1.361 0.000 2.154 46 F HA -0.136 4.391 4.527 -0.000 0.000 0.301 46 F C 2.300 177.767 175.800 -0.555 0.000 1.087 46 F CA 1.649 59.074 58.000 -0.959 0.000 1.274 46 F CB -0.786 37.852 39.000 -0.602 0.000 1.009 46 F HN 0.101 nan 8.300 nan 0.000 0.485 47 G N -0.467 108.141 108.800 -0.320 0.000 2.446 47 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 47 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 47 G C 1.805 176.513 174.900 -0.320 0.000 1.168 47 G CA 0.925 45.898 45.100 -0.212 0.000 0.771 47 G HN 0.286 nan 8.290 nan 0.000 0.551 48 R N -0.660 119.543 120.500 -0.496 0.000 2.092 48 R HA 0.037 4.377 4.340 -0.000 0.000 0.231 48 R C 2.373 178.419 176.300 -0.422 0.000 1.119 48 R CA 1.009 56.813 56.100 -0.493 0.000 0.970 48 R CB -0.492 29.399 30.300 -0.681 0.000 0.864 48 R HN 0.306 nan 8.270 nan 0.000 0.440 49 F N 1.023 120.619 119.950 -0.591 0.000 2.043 49 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 49 F C 2.080 177.538 175.800 -0.570 0.000 1.121 49 F CA 1.159 58.767 58.000 -0.654 0.000 1.199 49 F CB -0.937 37.532 39.000 -0.885 0.000 0.968 49 F HN -0.041 nan 8.300 nan 0.000 0.478 50 L N -0.943 120.083 121.223 -0.329 0.000 2.217 50 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 50 L C 0.584 177.326 176.870 -0.214 0.000 1.107 50 L CA 0.515 55.189 54.840 -0.276 0.000 0.783 50 L CB -0.636 41.274 42.059 -0.248 0.000 0.919 50 L HN -0.014 nan 8.230 nan 0.000 0.442 51 D N 0.952 121.217 120.400 -0.224 0.000 2.382 51 D HA 0.042 4.682 4.640 -0.000 0.000 0.259 51 D C -1.663 174.518 176.300 -0.199 0.000 1.224 51 D CA -1.789 52.102 54.000 -0.182 0.000 0.894 51 D CB 1.593 42.286 40.800 -0.178 0.000 1.127 51 D HN -0.075 nan 8.370 nan 0.000 0.487 52 P HA -0.031 nan 4.420 nan 0.000 0.222 52 P C 0.286 177.527 177.300 -0.098 0.000 1.147 52 P CA 0.981 64.015 63.100 -0.110 0.000 0.790 52 P CB 0.231 31.891 31.700 -0.066 0.000 0.780 53 N N -1.283 117.353 118.700 -0.106 0.000 2.353 53 N HA 0.051 4.791 4.740 -0.000 0.000 0.185 53 N C -0.111 175.322 175.510 -0.130 0.000 1.098 53 N CA -0.075 52.923 53.050 -0.086 0.000 0.872 53 N CB 0.185 38.636 38.487 -0.060 0.000 0.970 53 N HN 0.028 nan 8.380 nan 0.000 0.467 54 I N 1.807 122.251 120.570 -0.211 0.000 2.306 54 I HA 0.089 4.259 4.170 -0.000 0.000 0.288 54 I C 0.246 176.086 176.117 -0.461 0.000 1.036 54 I CA -0.312 60.821 61.300 -0.277 0.000 1.221 54 I CB 1.088 38.910 38.000 -0.297 0.000 1.385 54 I HN -0.070 nan 8.210 nan 0.000 0.472 55 K N 6.600 126.746 120.400 -0.422 0.000 2.978 55 K HA 0.127 4.447 4.320 -0.000 0.000 0.261 55 K C 0.035 175.952 176.600 -1.138 0.000 1.181 55 K CA 0.279 56.132 56.287 -0.724 0.000 1.164 55 K CB -0.158 32.243 32.500 -0.165 0.000 1.331 55 K HN 0.510 nan 8.250 nan 0.000 0.266 56 M N 1.216 120.061 119.600 -1.258 0.000 2.263 56 M HA 0.340 4.820 4.480 -0.000 0.000 0.295 56 M C -1.721 174.018 176.300 -0.936 0.000 1.028 56 M CA -0.571 54.256 55.300 -0.788 0.000 0.921 56 M CB 1.504 33.889 32.600 -0.358 0.000 1.601 56 M HN 0.176 nan 8.290 nan 0.000 0.440 57 W N 2.583 123.633 121.300 -0.417 0.000 2.850 57 W HA 0.839 5.499 4.660 -0.000 0.000 0.349 57 W C -0.997 174.875 176.519 -1.078 0.000 1.133 57 W CA -1.160 55.763 57.345 -0.703 0.000 1.117 57 W CB 2.028 31.039 29.460 -0.748 0.000 1.442 57 W HN 0.730 nan 8.180 nan 0.000 0.575 58 A N 0.979 123.363 122.820 -0.726 0.000 2.497 58 A HA 0.700 5.020 4.320 -0.000 0.000 0.280 58 A C -1.144 176.310 177.584 -0.217 0.000 1.065 58 A CA -0.441 51.100 52.037 -0.826 0.000 0.781 58 A CB 0.614 18.350 19.000 -2.108 0.000 1.289 58 A HN 0.633 nan 8.150 nan 0.000 0.415 59 A N 1.585 124.384 122.820 -0.036 0.000 2.320 59 A HA 0.882 5.202 4.320 -0.000 0.000 0.334 59 A C 0.109 177.614 177.584 -0.132 0.000 1.147 59 A CA -0.098 51.813 52.037 -0.210 0.000 0.820 59 A CB 1.063 19.705 19.000 -0.598 0.000 1.218 59 A HN 2.142 nan 8.150 nan 0.000 0.482 60 V N -1.766 118.049 119.914 -0.165 0.000 2.864 60 V HA 0.913 5.033 4.120 -0.000 0.000 0.314 60 V C 0.016 176.020 176.094 -0.149 0.000 1.073 60 V CA -0.508 61.756 62.300 -0.060 0.000 0.956 60 V CB 1.441 33.298 31.823 0.056 0.000 1.023 60 V HN 1.641 nan 8.190 nan 0.000 0.435 61 A N 3.149 125.907 122.820 -0.102 0.000 2.273 61 A HA 0.769 5.089 4.320 -0.000 0.000 0.320 61 A C -0.403 177.141 177.584 -0.068 0.000 1.358 61 A CA -0.548 51.419 52.037 -0.116 0.000 0.910 61 A CB 0.602 19.533 19.000 -0.114 0.000 1.159 61 A HN 1.204 nan 8.150 nan 0.000 0.526 62 V N 2.803 122.679 119.914 -0.063 0.000 2.407 62 V HA 0.215 4.335 4.120 -0.000 0.000 0.278 62 V C 0.624 176.698 176.094 -0.033 0.000 1.037 62 V CA -0.582 61.699 62.300 -0.033 0.000 0.900 62 V CB 1.365 33.176 31.823 -0.020 0.000 0.983 62 V HN 0.951 nan 8.190 nan 0.000 0.459 63 E N 3.301 123.487 120.200 -0.024 0.000 2.166 63 E HA 0.111 4.461 4.350 -0.000 0.000 0.279 63 E C 0.993 177.584 176.600 -0.015 0.000 1.095 63 E CA -0.093 56.293 56.400 -0.023 0.000 0.888 63 E CB 0.696 30.384 29.700 -0.020 0.000 1.041 63 E HN 0.783 nan 8.360 nan 0.000 0.414 64 S N 3.037 118.727 115.700 -0.017 0.000 2.401 64 S HA -0.326 4.144 4.470 -0.000 0.000 0.236 64 S C 1.848 176.444 174.600 -0.006 0.000 1.058 64 S CA 1.613 59.806 58.200 -0.011 0.000 1.151 64 S CB -0.566 62.627 63.200 -0.012 0.000 1.049 64 S HN 0.751 nan 8.310 nan 0.000 0.432 65 S N 1.618 117.313 115.700 -0.007 0.000 2.422 65 S HA -0.241 4.229 4.470 -0.000 0.000 0.248 65 S C 1.602 176.201 174.600 -0.002 0.000 1.069 65 S CA 2.262 60.459 58.200 -0.005 0.000 1.214 65 S CB -0.843 62.353 63.200 -0.007 0.000 1.122 65 S HN 0.759 nan 8.310 nan 0.000 0.432 66 S N 1.227 116.926 115.700 -0.002 0.000 2.218 66 S HA 0.326 4.796 4.470 -0.000 0.000 0.225 66 S C 1.081 175.684 174.600 0.005 0.000 1.243 66 S CA 0.273 58.474 58.200 0.002 0.000 1.057 66 S CB -0.168 63.033 63.200 0.003 0.000 0.985 66 S HN 0.814 nan 8.310 nan 0.000 0.434 67 E N -1.031 119.174 120.200 0.009 0.000 2.665 67 E HA 0.277 4.627 4.350 -0.000 0.000 0.225 67 E C 0.055 176.665 176.600 0.017 0.000 0.922 67 E CA -0.554 55.854 56.400 0.013 0.000 1.242 67 E CB -0.050 29.661 29.700 0.018 0.000 1.197 67 E HN 0.428 nan 8.360 nan 0.000 0.581 68 K N 2.172 122.580 120.400 0.013 0.000 2.484 68 K HA 0.074 4.394 4.320 -0.000 0.000 0.280 68 K C -0.396 176.213 176.600 0.015 0.000 1.013 68 K CA 0.038 56.335 56.287 0.017 0.000 1.029 68 K CB 0.476 32.982 32.500 0.011 0.000 0.902 68 K HN 0.168 nan 8.250 nan 0.000 0.481 69 I N 7.202 127.790 120.570 0.029 0.000 2.352 69 I HA 0.042 4.212 4.170 -0.000 0.000 0.290 69 I C 1.281 177.410 176.117 0.021 0.000 1.036 69 I CA -0.084 61.235 61.300 0.032 0.000 1.336 69 I CB 0.815 38.857 38.000 0.071 0.000 1.407 69 I HN 0.662 nan 8.210 nan 0.000 0.497 70 I N 2.193 122.759 120.570 -0.007 0.000 4.323 70 I HA 0.481 4.651 4.170 -0.000 0.000 0.328 70 I C 0.728 176.812 176.117 -0.056 0.000 1.310 70 I CA -0.102 61.180 61.300 -0.030 0.000 1.186 70 I CB 0.589 38.558 38.000 -0.051 0.000 1.130 70 I HN 0.487 nan 8.210 nan 0.000 0.411 71 G N 2.038 110.812 108.800 -0.044 0.000 2.533 71 G HA2 0.700 4.660 3.960 -0.000 0.000 0.304 71 G HA3 0.700 4.660 3.960 -0.000 0.000 0.304 71 G C -1.320 173.578 174.900 -0.003 0.000 1.263 71 G CA -0.701 44.364 45.100 -0.059 0.000 0.964 71 G HN 0.149 nan 8.290 nan 0.000 0.479 72 M N 1.880 121.487 119.600 0.011 0.000 2.284 72 M HA 0.630 5.110 4.480 -0.000 0.000 0.281 72 M C -2.351 173.976 176.300 0.045 0.000 1.083 72 M CA -0.771 54.572 55.300 0.071 0.000 0.965 72 M CB 2.000 34.648 32.600 0.079 0.000 1.717 72 M HN 0.515 nan 8.290 nan 0.000 0.479 73 I N 5.012 125.622 120.570 0.068 0.000 2.478 73 I HA 0.465 4.635 4.170 -0.000 0.000 0.287 73 I C -1.568 174.679 176.117 0.216 0.000 1.042 73 I CA -0.422 60.924 61.300 0.077 0.000 1.067 73 I CB 1.859 39.850 38.000 -0.016 0.000 1.233 73 I HN 0.838 nan 8.210 nan 0.000 0.431 74 N N 7.745 126.583 118.700 0.230 0.000 2.392 74 N HA 0.662 5.402 4.740 -0.000 0.000 0.283 74 N C -1.487 174.239 175.510 0.361 0.000 1.003 74 N CA -0.537 52.664 53.050 0.252 0.000 0.892 74 N CB 1.536 40.234 38.487 0.351 0.000 1.193 74 N HN 0.354 nan 8.380 nan 0.000 0.487 75 F N 0.299 120.367 119.950 0.196 0.000 2.643 75 F HA 0.792 5.319 4.527 -0.000 0.000 0.314 75 F C -1.295 174.793 175.800 0.479 0.000 1.096 75 F CA -1.477 56.636 58.000 0.187 0.000 0.953 75 F CB 0.898 39.960 39.000 0.104 0.000 1.345 75 F HN 0.346 nan 8.300 nan 0.000 0.468 76 F N -0.812 119.444 119.950 0.511 0.000 2.711 76 F HA 0.539 5.066 4.527 -0.000 0.000 0.313 76 F C -1.716 174.408 175.800 0.539 0.000 1.141 76 F CA -1.213 57.022 58.000 0.392 0.000 0.941 76 F CB 1.464 40.553 39.000 0.149 0.000 1.349 76 F HN 0.735 nan 8.300 nan 0.000 0.464 77 N N 0.317 119.450 118.700 0.722 0.000 2.443 77 N HA 0.489 5.229 4.740 -0.000 0.000 0.295 77 N C -1.742 174.118 175.510 0.584 0.000 1.076 77 N CA -0.208 53.179 53.050 0.562 0.000 0.919 77 N CB 1.380 40.172 38.487 0.508 0.000 1.176 77 N HN 1.015 nan 8.380 nan 0.000 0.487 78 H N 0.231 119.520 119.070 0.365 0.000 3.064 78 H HA 0.332 4.888 4.556 -0.000 0.000 0.352 78 H C -0.560 174.894 175.328 0.210 0.000 1.260 78 H CA -0.822 55.405 56.048 0.298 0.000 1.160 78 H CB 0.587 30.573 29.762 0.374 0.000 1.879 78 H HN 0.294 nan 8.280 nan 0.000 0.544 79 M N 1.493 121.269 119.600 0.293 0.000 2.184 79 M HA 0.332 4.812 4.480 -0.000 0.000 0.296 79 M C -0.396 176.004 176.300 0.167 0.000 1.165 79 M CA 0.594 56.004 55.300 0.183 0.000 1.175 79 M CB 0.534 33.231 32.600 0.161 0.000 1.392 79 M HN 0.845 nan 8.290 nan 0.000 0.457 80 T N -1.015 113.602 114.554 0.104 0.000 2.864 80 T HA 0.351 4.701 4.350 -0.000 0.000 0.299 80 T C -0.025 174.739 174.700 0.107 0.000 1.166 80 T CA -0.800 61.355 62.100 0.090 0.000 1.007 80 T CB 1.864 70.766 68.868 0.057 0.000 1.219 80 T HN 0.631 nan 8.240 nan 0.000 0.506 81 T N 0.309 114.975 114.554 0.187 0.000 3.132 81 T HA 0.137 4.487 4.350 -0.000 0.000 0.274 81 T C -0.115 174.747 174.700 0.269 0.000 1.011 81 T CA -0.164 62.052 62.100 0.193 0.000 0.899 81 T CB -0.069 68.930 68.868 0.218 0.000 1.089 81 T HN 0.578 nan 8.240 nan 0.000 0.543 82 W N 1.820 123.057 121.300 -0.105 0.000 2.684 82 W HA 0.549 5.209 4.660 -0.000 0.000 0.381 82 W C 0.129 176.555 176.519 -0.154 0.000 0.975 82 W CA -0.905 56.371 57.345 -0.115 0.000 1.789 82 W CB 0.374 29.787 29.460 -0.078 0.000 1.161 82 W HN 0.116 nan 8.180 nan 0.000 0.564 83 D N -2.887 117.486 120.400 -0.046 0.000 2.792 83 D HA 0.194 4.834 4.640 -0.000 0.000 0.335 83 D C -0.111 176.005 176.300 -0.307 0.000 1.353 83 D CA -0.570 53.334 54.000 -0.159 0.000 0.839 83 D CB 0.198 41.021 40.800 0.039 0.000 1.396 83 D HN -0.253 nan 8.370 nan 0.000 0.479 84 F N -0.007 119.978 119.950 0.059 0.000 2.419 84 F HA 0.329 4.856 4.527 -0.000 0.000 0.283 84 F C 1.074 176.907 175.800 0.055 0.000 1.044 84 F CA 0.115 58.145 58.000 0.050 0.000 1.376 84 F CB 0.194 39.216 39.000 0.037 0.000 1.131 84 F HN -0.199 nan 8.300 nan 0.000 0.585 85 K N 2.282 122.830 120.400 0.248 0.000 2.322 85 K HA 0.092 4.412 4.320 -0.000 0.000 0.283 85 K C -0.654 176.014 176.600 0.112 0.000 1.042 85 K CA -0.116 56.266 56.287 0.158 0.000 0.958 85 K CB 0.490 33.069 32.500 0.132 0.000 0.984 85 K HN 0.013 nan 8.250 nan 0.000 0.473 86 D N 1.939 122.403 120.400 0.107 0.000 2.369 86 D HA 0.046 4.686 4.640 -0.000 0.000 0.241 86 D C 0.529 176.857 176.300 0.046 0.000 1.271 86 D CA 0.243 54.291 54.000 0.079 0.000 0.942 86 D CB 0.682 41.554 40.800 0.120 0.000 1.129 86 D HN 0.347 nan 8.370 nan 0.000 0.476 87 K N -0.196 120.180 120.400 -0.040 0.000 2.340 87 K HA 0.616 4.936 4.320 -0.000 0.000 0.244 87 K C -0.801 175.807 176.600 0.014 0.000 0.973 87 K CA -0.794 55.480 56.287 -0.023 0.000 0.828 87 K CB 1.522 33.982 32.500 -0.066 0.000 1.226 87 K HN 0.287 nan 8.250 nan 0.000 0.437 88 I N 2.267 122.925 120.570 0.147 0.000 2.354 88 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 88 I C -1.117 175.089 176.117 0.148 0.000 0.989 88 I CA -1.087 60.329 61.300 0.193 0.000 1.188 88 I CB 0.986 39.112 38.000 0.210 0.000 1.342 88 I HN 0.569 nan 8.210 nan 0.000 0.457 89 Y N 7.622 127.796 120.300 -0.211 0.000 2.328 89 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 89 Y C -0.347 175.324 175.900 -0.382 0.000 1.008 89 Y CA -0.973 56.783 58.100 -0.573 0.000 1.129 89 Y CB 0.982 39.015 38.460 -0.712 0.000 1.185 89 Y HN 0.360 nan 8.280 nan 0.000 0.476 90 I N 7.071 127.183 120.570 -0.763 0.000 2.291 90 I HA 0.082 4.252 4.170 -0.000 0.000 0.292 90 I C 0.969 176.583 176.117 -0.840 0.000 1.064 90 I CA -0.108 60.894 61.300 -0.497 0.000 1.269 90 I CB 0.624 38.410 38.000 -0.357 0.000 1.418 90 I HN 0.731 nan 8.210 nan 0.000 0.485 91 N N 4.642 123.062 118.700 -0.467 0.000 2.290 91 N HA -0.014 4.726 4.740 -0.000 0.000 0.179 91 N C -0.205 175.336 175.510 0.053 0.000 1.016 91 N CA 1.015 53.952 53.050 -0.188 0.000 0.871 91 N CB 0.565 39.247 38.487 0.325 0.000 0.987 91 N HN 0.538 nan 8.380 nan 0.000 0.431 92 D N 0.406 120.846 120.400 0.068 0.000 2.896 92 D HA 0.264 4.904 4.640 -0.000 0.000 0.241 92 D C -1.010 175.258 176.300 -0.054 0.000 1.188 92 D CA -0.310 53.691 54.000 0.001 0.000 0.879 92 D CB 2.590 43.321 40.800 -0.115 0.000 1.553 92 D HN -0.013 nan 8.370 nan 0.000 0.515 93 L N 2.913 124.141 121.223 0.008 0.000 2.404 93 L HA 0.465 4.805 4.340 -0.000 0.000 0.272 93 L C -2.050 174.915 176.870 0.157 0.000 0.980 93 L CA -0.771 54.085 54.840 0.026 0.000 0.836 93 L CB 1.610 43.670 42.059 0.002 0.000 1.238 93 L HN 0.434 nan 8.230 nan 0.000 0.408 94 Y N 3.955 124.210 120.300 -0.075 0.000 2.441 94 Y HA 0.603 5.153 4.550 -0.000 0.000 0.334 94 Y C -1.465 174.399 175.900 -0.060 0.000 1.061 94 Y CA -0.680 57.400 58.100 -0.033 0.000 1.032 94 Y CB 1.985 40.448 38.460 0.004 0.000 1.266 94 Y HN 0.189 nan 8.280 nan 0.000 0.441 95 V N 5.186 124.657 119.914 -0.738 0.000 2.588 95 V HA 0.224 4.344 4.120 -0.000 0.000 0.304 95 V C -0.439 175.212 176.094 -0.738 0.000 1.042 95 V CA -1.263 60.717 62.300 -0.533 0.000 0.877 95 V CB 1.764 33.389 31.823 -0.330 0.000 0.996 95 V HN 0.793 nan 8.190 nan 0.000 0.425 96 D N 3.027 123.181 120.400 -0.410 0.000 2.586 96 D HA -0.063 4.577 4.640 -0.000 0.000 0.234 96 D C 1.045 177.209 176.300 -0.226 0.000 1.132 96 D CA 0.349 54.201 54.000 -0.247 0.000 0.860 96 D CB 1.239 41.986 40.800 -0.087 0.000 1.159 96 D HN 0.711 nan 8.370 nan 0.000 0.490 97 E N 3.416 123.521 120.200 -0.157 0.000 2.048 97 E HA -0.260 4.090 4.350 -0.000 0.000 0.202 97 E C 1.500 178.056 176.600 -0.074 0.000 1.021 97 E CA 1.793 58.134 56.400 -0.098 0.000 0.825 97 E CB -0.300 29.395 29.700 -0.008 0.000 0.756 97 E HN 0.520 nan 8.360 nan 0.000 0.454 98 N N -0.327 118.346 118.700 -0.046 0.000 2.188 98 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 98 N C 1.014 176.495 175.510 -0.050 0.000 1.018 98 N CA 1.295 54.323 53.050 -0.037 0.000 0.858 98 N CB -0.105 38.370 38.487 -0.019 0.000 0.989 98 N HN 0.013 nan 8.380 nan 0.000 0.426 99 S N -0.328 115.333 115.700 -0.065 0.000 2.573 99 S HA 0.268 4.738 4.470 -0.000 0.000 0.244 99 S C 1.234 175.775 174.600 -0.098 0.000 0.984 99 S CA -0.363 57.796 58.200 -0.069 0.000 1.001 99 S CB -0.075 63.089 63.200 -0.059 0.000 0.788 99 S HN 0.157 nan 8.310 nan 0.000 0.456 100 R N 0.084 120.517 120.500 -0.113 0.000 2.161 100 R HA 0.040 4.380 4.340 -0.000 0.000 0.213 100 R C 2.177 178.416 176.300 -0.102 0.000 1.055 100 R CA 0.985 57.004 56.100 -0.136 0.000 0.996 100 R CB -0.335 29.870 30.300 -0.158 0.000 0.901 100 R HN 0.428 nan 8.270 nan 0.000 0.456 101 V N 2.412 122.279 119.914 -0.077 0.000 2.252 101 V HA -0.393 3.727 4.120 -0.000 0.000 0.255 101 V C 1.791 177.851 176.094 -0.057 0.000 1.071 101 V CA 2.287 64.552 62.300 -0.060 0.000 1.050 101 V CB -0.355 31.441 31.823 -0.046 0.000 0.654 101 V HN 0.381 nan 8.190 nan 0.000 0.448 102 K N 1.043 121.409 120.400 -0.058 0.000 2.001 102 K HA 0.068 4.388 4.320 -0.000 0.000 0.221 102 K C 1.412 177.977 176.600 -0.058 0.000 0.991 102 K CA 1.647 57.903 56.287 -0.053 0.000 1.047 102 K CB -1.316 31.154 32.500 -0.051 0.000 0.867 102 K HN 0.771 nan 8.250 nan 0.000 0.469 103 G N -1.035 107.725 108.800 -0.066 0.000 5.580 103 G HA2 0.394 4.354 3.960 -0.000 0.000 0.197 103 G HA3 0.394 4.354 3.960 -0.000 0.000 0.197 103 G C 0.762 175.612 174.900 -0.084 0.000 0.741 103 G CA 0.356 45.414 45.100 -0.070 0.000 0.692 103 G HN 0.552 nan 8.290 nan 0.000 0.300 104 A N 0.632 123.394 122.820 -0.097 0.000 1.859 104 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 104 A C 2.676 180.183 177.584 -0.129 0.000 1.198 104 A CA 2.738 54.709 52.037 -0.111 0.000 0.629 104 A CB -0.966 17.964 19.000 -0.117 0.000 0.830 104 A HN 1.092 nan 8.150 nan 0.000 0.446 105 G N -0.932 107.785 108.800 -0.139 0.000 2.475 105 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.220 105 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.220 105 G C 1.466 176.273 174.900 -0.156 0.000 1.125 105 G CA 1.372 46.382 45.100 -0.150 0.000 0.755 105 G HN 0.788 nan 8.290 nan 0.000 0.565 106 G N 1.213 109.937 108.800 -0.127 0.000 2.408 106 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.217 106 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.217 106 G C 1.695 176.515 174.900 -0.135 0.000 1.150 106 G CA 1.150 46.182 45.100 -0.114 0.000 0.776 106 G HN 0.621 nan 8.290 nan 0.000 0.542 107 K N 0.160 120.488 120.400 -0.120 0.000 2.426 107 K HA 0.306 4.626 4.320 -0.000 0.000 0.193 107 K C 2.026 178.548 176.600 -0.130 0.000 1.028 107 K CA 0.039 56.262 56.287 -0.107 0.000 1.047 107 K CB -0.043 32.413 32.500 -0.073 0.000 0.821 107 K HN 0.312 nan 8.250 nan 0.000 0.513 108 L N 1.015 122.131 121.223 -0.179 0.000 2.131 108 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 108 L C 2.344 179.046 176.870 -0.280 0.000 1.087 108 L CA 0.732 55.450 54.840 -0.204 0.000 0.767 108 L CB -0.224 41.713 42.059 -0.203 0.000 0.917 108 L HN 0.086 nan 8.230 nan 0.000 0.441 109 I N -0.596 119.734 120.570 -0.401 0.000 2.353 109 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 109 I C 2.572 178.194 176.117 -0.824 0.000 1.119 109 I CA 0.794 61.676 61.300 -0.697 0.000 1.417 109 I CB -0.147 37.378 38.000 -0.792 0.000 1.078 109 I HN 0.300 nan 8.210 nan 0.000 0.421 110 Q N 1.134 120.652 119.800 -0.470 0.000 2.079 110 Q HA -0.230 4.110 4.340 -0.000 0.000 0.200 110 Q C 2.047 177.944 176.000 -0.172 0.000 0.974 110 Q CA 1.825 57.477 55.803 -0.252 0.000 0.840 110 Q CB -0.578 28.110 28.738 -0.084 0.000 0.898 110 Q HN 0.481 nan 8.270 nan 0.000 0.430 111 F N -0.546 119.215 119.950 -0.315 0.000 2.126 111 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 111 F C 1.775 177.331 175.800 -0.407 0.000 1.096 111 F CA 1.501 59.309 58.000 -0.319 0.000 1.255 111 F CB -0.238 38.559 39.000 -0.339 0.000 0.997 111 F HN -0.035 nan 8.300 nan 0.000 0.479 112 V N -0.547 119.120 119.914 -0.413 0.000 2.515 112 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 112 V C 2.126 177.979 176.094 -0.402 0.000 1.058 112 V CA 1.520 63.388 62.300 -0.721 0.000 1.064 112 V CB -1.021 30.256 31.823 -0.910 0.000 0.675 112 V HN 0.357 nan 8.190 nan 0.000 0.461 113 Y N 0.826 120.923 120.300 -0.337 0.000 2.145 113 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 113 Y C 2.556 178.315 175.900 -0.234 0.000 1.145 113 Y CA 1.051 59.020 58.100 -0.218 0.000 1.148 113 Y CB -0.840 37.540 38.460 -0.133 0.000 0.981 113 Y HN 0.361 nan 8.280 nan 0.000 0.507 114 D N -0.227 120.101 120.400 -0.120 0.000 2.097 114 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 114 D C 1.976 178.108 176.300 -0.280 0.000 0.984 114 D CA 1.074 54.957 54.000 -0.196 0.000 0.826 114 D CB -0.109 40.550 40.800 -0.234 0.000 0.973 114 D HN 0.300 nan 8.370 nan 0.000 0.460 115 E N 0.921 120.840 120.200 -0.467 0.000 2.153 115 E HA -0.094 4.255 4.350 -0.000 0.000 0.194 115 E C 2.034 178.469 176.600 -0.275 0.000 0.988 115 E CA 0.589 56.733 56.400 -0.427 0.000 0.811 115 E CB -0.236 29.111 29.700 -0.588 0.000 0.746 115 E HN 0.219 nan 8.360 nan 0.000 0.466 116 A N 1.626 124.305 122.820 -0.234 0.000 1.898 116 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 116 A C 1.818 179.350 177.584 -0.086 0.000 1.181 116 A CA 1.616 53.576 52.037 -0.129 0.000 0.620 116 A CB -0.270 18.690 19.000 -0.067 0.000 0.819 116 A HN 0.058 nan 8.150 nan 0.000 0.442 117 D N 0.128 120.472 120.400 -0.093 0.000 2.084 117 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 117 D C 1.680 177.943 176.300 -0.062 0.000 0.990 117 D CA 1.395 55.355 54.000 -0.068 0.000 0.826 117 D CB -0.363 40.394 40.800 -0.072 0.000 0.971 117 D HN 0.473 nan 8.370 nan 0.000 0.453 118 K N 0.093 120.441 120.400 -0.088 0.000 2.519 118 K HA 0.011 4.331 4.320 -0.000 0.000 0.196 118 K C 1.631 178.202 176.600 -0.050 0.000 1.041 118 K CA 0.326 56.572 56.287 -0.069 0.000 0.954 118 K CB 0.189 32.635 32.500 -0.089 0.000 0.774 118 K HN 0.192 nan 8.250 nan 0.000 0.480 119 L N -1.393 119.799 121.223 -0.052 0.000 2.638 119 L HA 0.175 4.515 4.340 -0.000 0.000 0.232 119 L C 1.167 178.045 176.870 0.014 0.000 1.099 119 L CA 0.262 55.092 54.840 -0.018 0.000 0.883 119 L CB 0.504 42.540 42.059 -0.039 0.000 1.136 119 L HN 0.413 nan 8.230 nan 0.000 0.492 120 G N 0.954 109.756 108.800 0.004 0.000 2.176 120 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 120 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 120 G C 0.512 175.434 174.900 0.038 0.000 0.979 120 G CA 0.470 45.583 45.100 0.021 0.000 0.641 120 G HN 0.354 nan 8.290 nan 0.000 0.530 121 T N -1.506 113.071 114.554 0.038 0.000 3.390 121 T HA 0.661 5.011 4.350 -0.000 0.000 0.351 121 T C -1.067 173.655 174.700 0.037 0.000 1.759 121 T CA -0.767 61.366 62.100 0.056 0.000 1.561 121 T CB 2.167 71.089 68.868 0.090 0.000 1.011 121 T HN 0.115 nan 8.240 nan 0.000 0.689 122 P HA 0.038 nan 4.420 nan 0.000 0.233 122 P C 0.628 177.938 177.300 0.018 0.000 1.167 122 P CA 0.114 63.213 63.100 -0.001 0.000 0.770 122 P CB 0.215 31.904 31.700 -0.018 0.000 0.837 123 S N 0.745 116.475 115.700 0.049 0.000 2.686 123 S HA 0.226 4.696 4.470 -0.000 0.000 0.324 123 S C 0.072 174.766 174.600 0.157 0.000 1.172 123 S CA -0.436 57.811 58.200 0.078 0.000 1.127 123 S CB -1.003 62.231 63.200 0.057 0.000 1.338 123 S HN -0.171 nan 8.310 nan 0.000 0.547 124 V N 6.895 126.925 119.914 0.194 0.000 2.612 124 V HA 0.703 4.823 4.120 -0.000 0.000 0.301 124 V C -0.439 175.928 176.094 0.455 0.000 1.046 124 V CA -0.741 61.745 62.300 0.311 0.000 0.946 124 V CB 0.937 32.980 31.823 0.366 0.000 1.003 124 V HN 0.811 nan 8.190 nan 0.000 0.459 125 Y N 2.339 122.811 120.300 0.288 0.000 2.604 125 Y HA 0.741 5.291 4.550 -0.000 0.000 0.331 125 Y C -1.410 174.716 175.900 0.376 0.000 1.158 125 Y CA -1.607 56.627 58.100 0.225 0.000 1.056 125 Y CB 0.828 39.308 38.460 0.033 0.000 1.330 125 Y HN 0.765 nan 8.280 nan 0.000 0.457 126 W N 1.571 122.766 121.300 -0.175 0.000 3.069 126 W HA 0.829 5.489 4.660 -0.000 0.000 0.390 126 W C -1.681 174.829 176.519 -0.015 0.000 1.130 126 W CA -1.146 56.027 57.345 -0.287 0.000 1.138 126 W CB 0.762 29.968 29.460 -0.423 0.000 1.497 126 W HN 1.193 nan 8.180 nan 0.000 0.600 127 C N -0.026 119.345 119.300 0.118 0.000 3.288 127 C HA 0.931 5.391 4.460 -0.000 0.000 0.318 127 C C -0.619 174.507 174.990 0.227 0.000 1.356 127 C CA -0.037 59.022 59.018 0.068 0.000 1.359 127 C CB 1.452 29.300 27.740 0.180 0.000 1.688 127 C HN 1.077 nan 8.230 nan 0.000 0.467 128 T N -0.447 114.236 114.554 0.215 0.000 2.787 128 T HA 0.436 4.786 4.350 -0.000 0.000 0.297 128 T C -1.500 173.343 174.700 0.237 0.000 1.221 128 T CA -0.129 62.175 62.100 0.341 0.000 1.006 128 T CB 1.796 70.954 68.868 0.483 0.000 1.328 128 T HN 0.901 nan 8.240 nan 0.000 0.509 129 D N 1.122 121.656 120.400 0.222 0.000 2.362 129 D HA 0.179 4.819 4.640 -0.000 0.000 0.242 129 D C 1.049 177.366 176.300 0.028 0.000 1.132 129 D CA 0.143 54.204 54.000 0.101 0.000 0.907 129 D CB 1.308 42.126 40.800 0.031 0.000 1.195 129 D HN 0.589 nan 8.370 nan 0.000 0.429 130 E N 0.136 120.330 120.200 -0.010 0.000 2.118 130 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 130 E C 1.896 178.380 176.600 -0.194 0.000 0.992 130 E CA 1.201 57.569 56.400 -0.053 0.000 0.804 130 E CB 0.052 29.740 29.700 -0.021 0.000 0.741 130 E HN 0.384 nan 8.360 nan 0.000 0.458 131 S N 0.831 116.428 115.700 -0.172 0.000 2.481 131 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 131 S C 1.167 175.555 174.600 -0.352 0.000 0.996 131 S CA 0.130 58.181 58.200 -0.248 0.000 0.942 131 S CB -0.074 63.083 63.200 -0.071 0.000 0.768 131 S HN 0.035 nan 8.310 nan 0.000 0.520 132 N N 2.122 120.694 118.700 -0.212 0.000 2.671 132 N HA 0.048 4.788 4.740 -0.000 0.000 0.274 132 N C 0.488 175.918 175.510 -0.132 0.000 1.188 132 N CA -0.001 53.008 53.050 -0.070 0.000 1.065 132 N CB -0.322 38.222 38.487 0.096 0.000 1.415 132 N HN 0.441 nan 8.380 nan 0.000 0.511 133 H N 1.181 120.280 119.070 0.049 0.000 2.436 133 H HA -0.037 4.519 4.556 -0.000 0.000 0.294 133 H C 1.733 177.058 175.328 -0.006 0.000 1.048 133 H CA 0.676 56.741 56.048 0.029 0.000 1.353 133 H CB 0.507 30.282 29.762 0.022 0.000 1.414 133 H HN 0.481 nan 8.280 nan 0.000 0.536 134 R N 0.946 121.497 120.500 0.085 0.000 2.073 134 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 134 R C 2.454 178.693 176.300 -0.103 0.000 1.134 134 R CA 1.372 57.473 56.100 0.001 0.000 0.952 134 R CB -0.113 30.186 30.300 -0.003 0.000 0.850 134 R HN 0.237 nan 8.270 nan 0.000 0.433 135 A N 0.450 123.174 122.820 -0.161 0.000 1.898 135 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 135 A C 1.962 179.164 177.584 -0.637 0.000 1.181 135 A CA 1.337 53.101 52.037 -0.454 0.000 0.620 135 A CB -0.426 18.363 19.000 -0.352 0.000 0.819 135 A HN 0.482 nan 8.150 nan 0.000 0.442 136 Q N -0.559 119.115 119.800 -0.210 0.000 2.437 136 Q HA 0.034 4.374 4.340 -0.000 0.000 0.210 136 Q C 1.698 177.712 176.000 0.024 0.000 0.972 136 Q CA 0.501 56.313 55.803 0.015 0.000 0.903 136 Q CB -0.270 28.547 28.738 0.132 0.000 0.967 136 Q HN 0.672 nan 8.270 nan 0.000 0.486 137 L N -0.292 120.908 121.223 -0.039 0.000 2.217 137 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 137 L C 2.014 178.880 176.870 -0.007 0.000 1.107 137 L CA 0.464 55.303 54.840 -0.001 0.000 0.783 137 L CB -0.086 41.963 42.059 -0.015 0.000 0.919 137 L HN 0.290 nan 8.230 nan 0.000 0.442 138 L N -1.646 119.523 121.223 -0.089 0.000 2.189 138 L HA -0.070 4.270 4.340 -0.000 0.000 0.199 138 L C 2.299 179.259 176.870 0.149 0.000 1.074 138 L CA 1.363 56.179 54.840 -0.041 0.000 0.783 138 L CB -0.673 41.287 42.059 -0.164 0.000 0.955 138 L HN 0.094 nan 8.230 nan 0.000 0.460 139 Y N -1.389 119.035 120.300 0.206 0.000 2.241 139 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 139 Y C 2.686 178.772 175.900 0.309 0.000 1.166 139 Y CA 0.854 59.192 58.100 0.397 0.000 1.203 139 Y CB -0.359 38.414 38.460 0.521 0.000 0.977 139 Y HN 0.160 nan 8.280 nan 0.000 0.529 140 V N 0.170 120.287 119.914 0.338 0.000 2.809 140 V HA -0.215 3.905 4.120 -0.000 0.000 0.256 140 V C 1.698 177.920 176.094 0.213 0.000 1.080 140 V CA 1.586 64.028 62.300 0.237 0.000 1.102 140 V CB -0.228 31.695 31.823 0.167 0.000 0.705 140 V HN 0.368 nan 8.190 nan 0.000 0.475 141 K N 0.007 120.532 120.400 0.208 0.000 2.017 141 K HA -0.000 4.320 4.320 -0.000 0.000 0.207 141 K C 1.827 178.561 176.600 0.223 0.000 1.035 141 K CA 1.455 57.845 56.287 0.171 0.000 0.947 141 K CB -0.484 32.090 32.500 0.124 0.000 0.749 141 K HN 0.447 nan 8.250 nan 0.000 0.443 142 V N -1.222 118.857 119.914 0.275 0.000 3.241 142 V HA 0.088 4.208 4.120 -0.000 0.000 0.269 142 V C 0.766 177.172 176.094 0.520 0.000 1.151 142 V CA 1.084 63.599 62.300 0.358 0.000 1.158 142 V CB -0.837 31.156 31.823 0.284 0.000 0.764 142 V HN 0.365 nan 8.190 nan 0.000 0.508 143 G N -0.449 108.641 108.800 0.482 0.000 2.871 143 G HA2 0.663 4.623 3.960 -0.000 0.000 0.282 143 G HA3 0.663 4.623 3.960 -0.000 0.000 0.282 143 G C -1.422 173.680 174.900 0.336 0.000 1.212 143 G CA -0.348 45.016 45.100 0.440 0.000 0.812 143 G HN 0.803 nan 8.290 nan 0.000 0.547 144 Y N -0.909 119.416 120.300 0.043 0.000 2.521 144 Y HA 0.725 5.275 4.550 -0.000 0.000 0.332 144 Y C -0.599 175.268 175.900 -0.056 0.000 1.121 144 Y CA -1.347 56.762 58.100 0.015 0.000 1.037 144 Y CB 1.419 39.887 38.460 0.014 0.000 1.330 144 Y HN 0.556 nan 8.280 nan 0.000 0.452 145 K N 2.916 123.279 120.400 -0.062 0.000 2.368 145 K HA 0.660 4.980 4.320 -0.000 0.000 0.282 145 K C -0.332 176.182 176.600 -0.143 0.000 1.035 145 K CA 0.112 56.312 56.287 -0.145 0.000 0.973 145 K CB 0.568 33.066 32.500 -0.003 0.000 0.957 145 K HN 0.919 nan 8.250 nan 0.000 0.474 146 A N 5.152 127.822 122.820 -0.250 0.000 2.310 146 A HA 0.359 4.679 4.320 -0.000 0.000 0.299 146 A C -1.977 175.586 177.584 -0.036 0.000 1.147 146 A CA -1.428 50.531 52.037 -0.130 0.000 0.818 146 A CB 0.369 19.239 19.000 -0.216 0.000 1.096 146 A HN 0.707 nan 8.150 nan 0.000 0.495 147 P HA 0.146 nan 4.420 nan 0.000 0.238 147 P C -0.713 176.593 177.300 0.010 0.000 1.714 147 P CA 0.308 63.423 63.100 0.026 0.000 0.908 147 P CB -0.158 31.570 31.700 0.046 0.000 1.893 148 K N 0.930 121.323 120.400 -0.012 0.000 2.318 148 K HA 0.551 4.871 4.320 -0.000 0.000 0.249 148 K C -0.060 176.543 176.600 0.005 0.000 0.942 148 K CA -0.957 55.324 56.287 -0.010 0.000 0.808 148 K CB 2.510 34.980 32.500 -0.049 0.000 1.189 148 K HN 0.152 nan 8.250 nan 0.000 0.428 149 I N 2.874 123.467 120.570 0.038 0.000 2.406 149 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 149 I C -0.521 175.637 176.117 0.069 0.000 0.999 149 I CA -1.165 60.157 61.300 0.037 0.000 1.124 149 I CB 1.663 39.710 38.000 0.078 0.000 1.289 149 I HN 0.260 nan 8.210 nan 0.000 0.441 150 L N 7.569 128.792 121.223 -0.001 0.000 2.312 150 L HA 0.387 4.727 4.340 -0.000 0.000 0.281 150 L C -1.369 175.481 176.870 -0.033 0.000 1.070 150 L CA 0.149 55.007 54.840 0.031 0.000 0.805 150 L CB 0.587 42.659 42.059 0.022 0.000 1.174 150 L HN 0.311 nan 8.230 nan 0.000 0.434 151 Y N 4.213 124.522 120.300 0.015 0.000 2.376 151 Y HA 0.515 5.065 4.550 -0.000 0.000 0.340 151 Y C -0.184 175.733 175.900 0.028 0.000 0.965 151 Y CA -0.617 57.497 58.100 0.023 0.000 1.078 151 Y CB 1.708 40.177 38.460 0.016 0.000 1.193 151 Y HN 0.480 nan 8.280 nan 0.000 0.452 152 K N 2.387 122.886 120.400 0.165 0.000 2.221 152 K HA 0.502 4.822 4.320 -0.000 0.000 0.243 152 K C -0.537 176.156 176.600 0.155 0.000 0.968 152 K CA -1.288 55.081 56.287 0.137 0.000 0.846 152 K CB 2.258 34.826 32.500 0.113 0.000 1.141 152 K HN 0.587 nan 8.250 nan 0.000 0.434 153 R N 1.741 122.325 120.500 0.141 0.000 2.594 153 R HA 0.059 4.399 4.340 -0.000 0.000 0.272 153 R C -0.596 175.833 176.300 0.216 0.000 1.074 153 R CA -0.057 56.132 56.100 0.148 0.000 1.105 153 R CB 0.566 30.915 30.300 0.081 0.000 1.008 153 R HN 0.432 nan 8.270 nan 0.000 0.472 154 K N 1.597 122.110 120.400 0.187 0.000 2.401 154 K HA 0.104 4.424 4.320 -0.000 0.000 0.278 154 K C 0.746 177.463 176.600 0.195 0.000 1.018 154 K CA 0.992 57.373 56.287 0.156 0.000 0.981 154 K CB 0.766 33.331 32.500 0.108 0.000 0.933 154 K HN 0.930 nan 8.250 nan 0.000 0.477 155 G N 1.605 110.431 108.800 0.044 0.000 2.195 155 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 155 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 155 G C -0.524 174.065 174.900 -0.519 0.000 0.984 155 G CA -0.057 44.922 45.100 -0.201 0.000 0.633 155 G HN 0.542 nan 8.290 nan 0.000 0.525 156 Y N 0.000 120.322 120.300 0.036 0.000 2.660 156 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 156 Y CA 0.000 58.124 58.100 0.040 0.000 1.940 156 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 156 Y HN 0.000 nan 8.280 nan 0.000 0.758