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 1a3y_1_A DATA FIRST_RESID 9 DATA SEQUENCE PFELSGKWIT SYIGSSDLEK IGENAPFQVF MRSIEFDDKE SKVYLNFFSK DATA SEQUENCE ENGIcEEFSL IGTKQEGNTY DVNYAGNNKF VVSYASETAL IISNINVDEE DATA SEQUENCE GDKTIMTGLL GKGTDIEDQD LEKFKEVTRE NGIPEENIVN IIERDDcPA 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.434 177.300 0.223 0.000 1.155 9 P CA 0.000 63.208 63.100 0.180 0.000 0.800 9 P CB 0.000 31.758 31.700 0.096 0.000 0.726 10 F N 0.737 120.688 119.950 0.001 0.000 2.529 10 F HA 0.006 nan 4.527 nan 0.000 0.365 10 F C 0.540 176.354 175.800 0.023 0.000 1.102 10 F CA -1.161 56.844 58.000 0.007 0.000 1.271 10 F CB 1.354 40.344 39.000 -0.017 0.000 1.120 10 F HN -0.004 8.640 8.300 0.572 0.000 0.579 11 E N 4.493 124.768 120.200 0.125 0.000 2.081 11 E HA 0.087 nan 4.350 nan 0.000 0.276 11 E C -0.803 175.938 176.600 0.234 0.000 0.950 11 E CA -0.197 56.282 56.400 0.132 0.000 0.776 11 E CB 0.442 30.178 29.700 0.061 0.000 1.094 11 E HN 0.087 8.446 8.360 -0.003 0.000 0.402 12 L N 5.365 126.732 121.223 0.240 0.000 2.416 12 L HA 0.072 nan 4.340 nan 0.000 0.216 12 L C -0.409 176.872 176.870 0.685 0.000 1.098 12 L CA 0.338 55.377 54.840 0.333 0.000 0.840 12 L CB 0.702 42.655 42.059 -0.176 0.000 0.981 12 L HN 0.510 8.839 8.230 0.165 0.000 0.462 13 S N -2.747 113.270 115.700 0.528 0.000 2.586 13 S HA 0.291 nan 4.470 nan 0.000 0.274 13 S C 0.005 174.772 174.600 0.279 0.000 1.281 13 S CA 0.620 59.126 58.200 0.510 0.000 1.035 13 S CB 0.857 64.282 63.200 0.375 0.000 0.962 13 S HN -0.671 7.856 8.310 0.361 0.000 0.512 14 G N 3.497 112.413 108.800 0.194 0.000 2.250 14 G HA2 -0.135 nan 3.960 nan 0.000 0.252 14 G HA3 -0.135 nan 3.960 nan 0.000 0.252 14 G C -2.807 172.002 174.900 -0.152 0.000 1.325 14 G CA -0.417 44.662 45.100 -0.036 0.000 1.091 14 G HN 0.378 8.836 8.290 0.280 0.000 0.476 15 K N 2.332 122.542 120.400 -0.318 0.000 2.379 15 K HA 0.015 nan 4.320 nan 0.000 0.284 15 K C -1.434 174.853 176.600 -0.523 0.000 1.044 15 K CA 0.073 56.192 56.287 -0.280 0.000 0.974 15 K CB 0.365 32.732 32.500 -0.222 0.000 0.962 15 K HN 0.216 8.280 8.250 -0.310 0.000 0.474 16 W N 4.418 125.756 121.300 0.064 0.000 2.968 16 W HA 0.265 nan 4.660 nan 0.000 0.337 16 W C -0.891 175.668 176.519 0.066 0.000 1.060 16 W CA -1.110 56.274 57.345 0.065 0.000 1.240 16 W CB 2.727 32.230 29.460 0.073 0.000 1.370 16 W HN -0.423 7.736 8.180 0.143 0.107 0.459 17 I N 3.099 123.854 120.570 0.308 0.000 2.562 17 I HA 0.408 nan 4.170 nan 0.000 0.301 17 I C -0.460 175.765 176.117 0.181 0.000 1.003 17 I CA -2.546 58.876 61.300 0.204 0.000 1.127 17 I CB 2.393 40.466 38.000 0.121 0.000 1.304 17 I HN 0.984 9.285 8.210 0.334 0.110 0.446 18 T N 7.412 122.054 114.554 0.146 0.000 2.869 18 T HA 0.228 nan 4.350 nan 0.000 0.295 18 T C -0.329 174.388 174.700 0.027 0.000 0.987 18 T CA 0.815 62.965 62.100 0.084 0.000 1.109 18 T CB 0.172 69.092 68.868 0.087 0.000 0.932 18 T HN 0.478 8.825 8.240 0.178 0.000 0.518 19 S N 4.488 120.166 115.700 -0.037 0.000 2.655 19 S HA 0.352 nan 4.470 nan 0.000 0.231 19 S C -1.050 173.287 174.600 -0.437 0.000 1.044 19 S CA 1.666 59.771 58.200 -0.158 0.000 0.910 19 S CB 3.071 66.290 63.200 0.032 0.000 0.833 19 S HN 0.786 9.077 8.310 -0.032 0.000 0.581 20 Y N -2.609 117.539 120.300 -0.253 0.000 2.553 20 Y HA 0.544 nan 4.550 nan 0.000 0.347 20 Y C -2.032 173.689 175.900 -0.298 0.000 1.019 20 Y CA -0.800 57.133 58.100 -0.279 0.000 1.032 20 Y CB 4.092 42.297 38.460 -0.425 0.000 1.284 20 Y HN -0.856 7.349 8.280 -0.126 0.000 0.466 21 I N 0.305 120.960 120.570 0.142 0.000 2.619 21 I HA 0.529 nan 4.170 nan 0.000 0.292 21 I C -1.743 174.568 176.117 0.322 0.000 1.100 21 I CA -0.993 60.431 61.300 0.206 0.000 1.043 21 I CB 4.436 42.499 38.000 0.105 0.000 1.239 21 I HN 0.055 8.390 8.210 0.207 0.000 0.420 22 G N 3.778 112.787 108.800 0.348 0.000 2.453 22 G HA2 0.780 nan 3.960 nan 0.000 0.323 22 G HA3 0.780 nan 3.960 nan 0.000 0.323 22 G C -2.815 172.139 174.900 0.090 0.000 1.198 22 G CA -1.776 43.444 45.100 0.201 0.000 0.959 22 G HN 0.584 8.990 8.290 0.378 0.110 0.482 23 S N 0.306 116.032 115.700 0.043 0.000 2.550 23 S HA 0.509 nan 4.470 nan 0.000 0.270 23 S C -0.795 173.797 174.600 -0.012 0.000 1.145 23 S CA -2.076 56.123 58.200 -0.001 0.000 0.852 23 S CB 1.725 64.924 63.200 -0.002 0.000 1.119 23 S HN -0.398 7.941 8.310 0.048 0.000 0.465 24 S N 2.039 117.719 115.700 -0.033 0.000 2.558 24 S HA 0.102 nan 4.470 nan 0.000 0.217 24 S C -0.315 174.272 174.600 -0.023 0.000 0.975 24 S CA 0.946 59.128 58.200 -0.030 0.000 0.912 24 S CB 0.746 63.922 63.200 -0.039 0.000 0.776 24 S HN 0.461 8.741 8.310 -0.051 0.000 0.526 25 D N 1.374 121.761 120.400 -0.023 0.000 2.575 25 D HA 0.206 nan 4.640 nan 0.000 0.250 25 D C -0.871 175.431 176.300 0.004 0.000 1.279 25 D CA -0.768 53.225 54.000 -0.012 0.000 0.925 25 D CB 1.850 42.639 40.800 -0.020 0.000 1.261 25 D HN -0.547 7.747 8.370 -0.030 0.058 0.567 26 L N 3.507 124.738 121.223 0.013 0.000 2.362 26 L HA -0.205 nan 4.340 nan 0.000 0.219 26 L C 1.798 178.687 176.870 0.032 0.000 1.134 26 L CA 1.763 56.619 54.840 0.026 0.000 0.807 26 L CB 0.156 42.230 42.059 0.025 0.000 0.927 26 L HN 0.513 8.749 8.230 0.009 0.000 0.447 27 E N 0.110 120.326 120.200 0.027 0.000 2.274 27 E HA -0.191 nan 4.350 nan 0.000 0.194 27 E C 1.117 177.747 176.600 0.050 0.000 0.996 27 E CA 2.301 58.721 56.400 0.032 0.000 0.840 27 E CB -0.259 29.456 29.700 0.024 0.000 0.772 27 E HN -0.200 8.422 8.360 0.019 -0.251 0.491 28 K N -3.257 117.181 120.400 0.063 0.000 2.404 28 K HA 0.082 nan 4.320 nan 0.000 0.194 28 K C -0.065 176.627 176.600 0.155 0.000 1.023 28 K CA -0.086 56.277 56.287 0.126 0.000 1.094 28 K CB 0.506 33.075 32.500 0.116 0.000 0.841 28 K HN -0.544 7.691 8.250 0.043 0.041 0.523 29 I N -8.098 112.530 120.570 0.095 0.000 4.310 29 I HA 0.293 nan 4.170 nan 0.000 0.328 29 I C 0.091 176.243 176.117 0.058 0.000 1.406 29 I CA -0.805 60.547 61.300 0.086 0.000 1.174 29 I CB 1.109 39.159 38.000 0.084 0.000 1.279 29 I HN -0.794 7.406 8.210 0.071 0.052 0.471 30 G N 1.128 109.960 108.800 0.053 0.000 2.514 30 G HA2 -0.019 nan 3.960 nan 0.000 0.245 30 G HA3 -0.019 nan 3.960 nan 0.000 0.245 30 G C -0.553 174.374 174.900 0.046 0.000 1.488 30 G CA -0.660 44.469 45.100 0.048 0.000 1.063 30 G HN -0.630 7.693 8.290 0.055 0.000 0.557 31 E N 1.431 121.661 120.200 0.049 0.000 2.324 31 E HA -0.183 nan 4.350 nan 0.000 0.271 31 E C -0.190 176.438 176.600 0.048 0.000 1.028 31 E CA 1.571 58.004 56.400 0.055 0.000 0.890 31 E CB -0.279 29.455 29.700 0.056 0.000 1.004 31 E HN 0.062 8.450 8.360 0.047 0.000 0.431 32 N N 0.195 118.926 118.700 0.051 0.000 2.863 32 N HA -0.487 nan 4.740 nan 0.000 0.245 32 N C -0.732 174.796 175.510 0.029 0.000 1.001 32 N CA 1.082 54.161 53.050 0.048 0.000 0.901 32 N CB -1.637 36.883 38.487 0.054 0.000 1.124 32 N HN 0.816 9.232 8.380 0.060 0.000 0.582 33 A N -0.111 122.721 122.820 0.020 0.000 2.386 33 A HA 0.222 nan 4.320 nan 0.000 0.246 33 A C -0.614 176.960 177.584 -0.017 0.000 1.089 33 A CA -1.247 50.801 52.037 0.018 0.000 0.790 33 A CB 0.304 19.330 19.000 0.044 0.000 1.042 33 A HN -0.682 7.403 8.150 0.024 0.080 0.497 34 P HA -0.147 nan 4.420 nan 0.000 0.220 34 P C -0.291 176.773 177.300 -0.393 0.000 1.148 34 P CA 2.327 65.286 63.100 -0.236 0.000 0.803 34 P CB 0.327 31.809 31.700 -0.363 0.000 0.782 35 F N -3.730 116.215 119.950 -0.007 0.000 2.639 35 F HA 0.181 nan 4.527 nan 0.000 0.300 35 F C -0.524 175.204 175.800 -0.120 0.000 1.109 35 F CA -0.982 56.991 58.000 -0.045 0.000 1.335 35 F CB 0.212 39.189 39.000 -0.038 0.000 1.014 35 F HN -0.484 7.881 8.300 0.151 0.026 0.537 36 Q N 2.951 122.700 119.800 -0.085 0.000 2.835 36 Q HA 0.069 nan 4.340 nan 0.000 0.235 36 Q C -1.072 174.626 176.000 -0.504 0.000 1.313 36 Q CA -0.941 54.733 55.803 -0.215 0.000 1.053 36 Q CB -0.825 27.798 28.738 -0.193 0.000 1.443 36 Q HN -0.609 7.609 8.270 -0.086 0.000 0.576 37 V N 4.843 124.528 119.914 -0.382 0.000 2.385 37 V HA 0.123 nan 4.120 nan 0.000 0.269 37 V C -0.810 175.143 176.094 -0.236 0.000 1.043 37 V CA -0.340 61.709 62.300 -0.417 0.000 0.906 37 V CB 0.509 31.982 31.823 -0.582 0.000 0.995 37 V HN -0.297 7.720 8.190 -0.223 0.039 0.467 38 F N 8.095 128.123 119.950 0.130 0.000 2.384 38 F HA 0.347 nan 4.527 nan 0.000 0.359 38 F C -0.297 175.636 175.800 0.222 0.000 1.143 38 F CA -2.892 55.198 58.000 0.151 0.000 1.216 38 F CB -1.394 37.719 39.000 0.189 0.000 1.512 38 F HN 0.511 8.769 8.300 -0.070 0.000 0.573 39 M N 3.315 123.085 119.600 0.283 0.000 2.252 39 M HA -0.096 nan 4.480 nan 0.000 0.333 39 M C 0.472 176.949 176.300 0.295 0.000 1.111 39 M CA 1.589 57.048 55.300 0.265 0.000 1.140 39 M CB -0.476 32.217 32.600 0.153 0.000 1.538 39 M HN 0.039 8.447 8.290 0.196 0.000 0.448 40 R N 0.085 120.756 120.500 0.285 0.000 2.276 40 R HA 0.348 nan 4.340 nan 0.000 0.195 40 R C -0.188 176.219 176.300 0.178 0.000 0.908 40 R CA -0.778 55.458 56.100 0.226 0.000 1.083 40 R CB 2.678 33.118 30.300 0.233 0.000 1.182 40 R HN 0.627 9.075 8.270 0.296 0.000 0.608 41 S N -2.633 113.184 115.700 0.194 0.000 2.565 41 S HA 0.431 nan 4.470 nan 0.000 0.274 41 S C -2.250 172.470 174.600 0.200 0.000 1.144 41 S CA 0.164 58.479 58.200 0.192 0.000 0.849 41 S CB 2.861 66.125 63.200 0.106 0.000 1.103 41 S HN -0.241 8.194 8.310 0.207 0.000 0.455 42 I N 1.061 121.793 120.570 0.270 0.000 2.534 42 I HA 0.463 nan 4.170 nan 0.000 0.288 42 I C -2.038 174.140 176.117 0.102 0.000 1.077 42 I CA -0.362 61.002 61.300 0.106 0.000 1.051 42 I CB 3.772 41.782 38.000 0.017 0.000 1.234 42 I HN 0.281 8.728 8.210 0.395 0.000 0.425 43 E N 5.671 125.872 120.200 0.002 0.000 2.191 43 E HA 0.457 nan 4.350 nan 0.000 0.263 43 E C -1.293 175.347 176.600 0.067 0.000 0.881 43 E CA -1.922 54.554 56.400 0.128 0.000 0.757 43 E CB 2.428 32.228 29.700 0.167 0.000 1.147 43 E HN 0.447 8.796 8.360 -0.019 0.000 0.414 44 F N 4.673 124.758 119.950 0.225 0.000 2.350 44 F HA 0.203 nan 4.527 nan 0.000 0.365 44 F C 0.075 176.013 175.800 0.229 0.000 1.122 44 F CA -0.505 57.618 58.000 0.204 0.000 1.139 44 F CB 0.773 39.874 39.000 0.169 0.000 1.220 44 F HN 0.458 9.083 8.300 0.542 0.000 0.499 45 D N 7.536 128.178 120.400 0.403 0.000 2.639 45 D HA 0.096 nan 4.640 nan 0.000 0.233 45 D C 0.180 176.637 176.300 0.261 0.000 1.161 45 D CA -1.663 52.539 54.000 0.337 0.000 1.003 45 D CB -0.578 40.493 40.800 0.451 0.000 1.034 45 D HN -0.128 8.460 8.370 0.363 0.000 0.514 46 D N 3.542 124.087 120.400 0.242 0.000 2.190 46 D HA -0.266 nan 4.640 nan 0.000 0.200 46 D C 2.036 178.410 176.300 0.124 0.000 0.992 46 D CA 2.730 56.837 54.000 0.178 0.000 0.854 46 D CB 0.190 41.076 40.800 0.144 0.000 0.936 46 D HN -0.115 8.371 8.370 0.259 0.039 0.462 47 K N -0.474 119.998 120.400 0.120 0.000 2.097 47 K HA -0.171 nan 4.320 nan 0.000 0.205 47 K C 1.067 177.719 176.600 0.087 0.000 1.050 47 K CA 2.449 58.790 56.287 0.090 0.000 0.938 47 K CB 0.168 32.717 32.500 0.083 0.000 0.718 47 K HN -0.287 8.020 8.250 0.138 0.026 0.442 48 E N -3.266 117.002 120.200 0.113 0.000 2.501 48 E HA 0.206 nan 4.350 nan 0.000 0.200 48 E C -1.505 175.148 176.600 0.089 0.000 1.016 48 E CA -1.547 54.913 56.400 0.101 0.000 0.921 48 E CB -0.018 29.760 29.700 0.130 0.000 1.034 48 E HN -0.674 7.938 8.360 0.143 -0.166 0.468 49 S N -1.558 114.198 115.700 0.094 0.000 3.559 49 S HA -0.421 nan 4.470 nan 0.000 0.369 49 S C -0.990 173.661 174.600 0.085 0.000 0.987 49 S CA 1.711 59.958 58.200 0.078 0.000 1.187 49 S CB -1.526 61.688 63.200 0.024 0.000 0.914 49 S HN -0.404 7.772 8.310 0.106 0.197 0.480 50 K N -2.555 117.912 120.400 0.112 0.000 2.372 50 K HA 0.847 nan 4.320 nan 0.000 0.251 50 K C -2.288 174.305 176.600 -0.012 0.000 1.055 50 K CA -1.494 54.792 56.287 -0.002 0.000 0.879 50 K CB 4.424 36.803 32.500 -0.203 0.000 1.384 50 K HN -0.648 7.695 8.250 0.154 0.000 0.465 51 V N -0.991 118.757 119.914 -0.277 0.000 2.808 51 V HA 0.568 nan 4.120 nan 0.000 0.308 51 V C -2.195 173.588 176.094 -0.519 0.000 1.099 51 V CA -1.507 60.581 62.300 -0.353 0.000 0.920 51 V CB 3.853 35.421 31.823 -0.425 0.000 1.014 51 V HN 0.127 8.109 8.190 -0.346 0.000 0.425 52 Y N 6.508 126.736 120.300 -0.120 0.000 2.334 52 Y HA 0.543 nan 4.550 nan 0.000 0.336 52 Y C -1.082 174.770 175.900 -0.081 0.000 0.960 52 Y CA -2.128 55.935 58.100 -0.062 0.000 1.164 52 Y CB 1.752 40.193 38.460 -0.031 0.000 1.155 52 Y HN 0.538 8.708 8.280 -0.005 0.107 0.478 53 L N 4.190 125.448 121.223 0.059 0.000 2.325 53 L HA 0.484 nan 4.340 nan 0.000 0.281 53 L C -1.911 175.035 176.870 0.126 0.000 1.004 53 L CA -1.234 53.648 54.840 0.070 0.000 0.823 53 L CB 1.506 43.576 42.059 0.018 0.000 1.236 53 L HN 0.121 8.382 8.230 0.052 0.000 0.415 54 N N 3.224 122.005 118.700 0.136 0.000 2.314 54 N HA 0.691 nan 4.740 nan 0.000 0.294 54 N C -2.021 173.580 175.510 0.152 0.000 1.029 54 N CA -0.698 52.364 53.050 0.019 0.000 0.845 54 N CB 3.631 42.113 38.487 -0.009 0.000 1.321 54 N HN 0.120 8.588 8.380 0.147 0.000 0.481 55 F N 0.058 119.967 119.950 -0.070 0.000 2.817 55 F HA 0.700 nan 4.527 nan 0.000 0.317 55 F C -2.870 172.911 175.800 -0.033 0.000 1.168 55 F CA -1.362 56.647 58.000 0.014 0.000 0.911 55 F CB 2.209 41.202 39.000 -0.012 0.000 1.337 55 F HN 0.200 8.137 8.300 -0.603 0.000 0.464 56 F N -1.925 118.259 119.950 0.390 0.000 2.556 56 F HA 0.711 nan 4.527 nan 0.000 0.327 56 F C -1.567 174.473 175.800 0.399 0.000 1.059 56 F CA -1.346 56.854 58.000 0.333 0.000 0.953 56 F CB 4.272 43.483 39.000 0.351 0.000 1.227 56 F HN -0.012 8.762 8.300 0.790 0.000 0.478 57 S N -0.798 115.217 115.700 0.526 0.000 2.533 57 S HA 0.408 nan 4.470 nan 0.000 0.271 57 S C -1.868 172.905 174.600 0.288 0.000 1.143 57 S CA -1.196 57.167 58.200 0.273 0.000 0.891 57 S CB 1.740 65.134 63.200 0.324 0.000 1.105 57 S HN 0.300 8.937 8.310 0.545 0.000 0.468 58 K N 6.163 126.674 120.400 0.185 0.000 2.143 58 K HA 0.236 nan 4.320 nan 0.000 0.272 58 K C -1.529 175.152 176.600 0.136 0.000 1.001 58 K CA -0.414 55.988 56.287 0.191 0.000 0.915 58 K CB 1.213 33.834 32.500 0.202 0.000 1.047 58 K HN 0.559 8.843 8.250 0.056 0.000 0.458 59 E N 4.125 124.399 120.200 0.124 0.000 2.281 59 E HA 0.171 nan 4.350 nan 0.000 0.266 59 E C -1.006 175.637 176.600 0.073 0.000 0.893 59 E CA -0.482 55.974 56.400 0.093 0.000 0.798 59 E CB 2.624 32.386 29.700 0.104 0.000 1.245 59 E HN 0.010 8.448 8.360 0.130 0.000 0.410 60 N N 5.352 124.087 118.700 0.058 0.000 2.741 60 N HA -0.383 nan 4.740 nan 0.000 0.250 60 N C 0.042 175.582 175.510 0.050 0.000 1.115 60 N CA 0.683 53.761 53.050 0.047 0.000 0.724 60 N CB -1.267 37.243 38.487 0.038 0.000 1.090 60 N HN 0.853 9.267 8.380 0.056 0.000 0.558 61 G N -4.201 104.636 108.800 0.063 0.000 2.284 61 G HA2 -0.493 nan 3.960 nan 0.000 0.247 61 G HA3 -0.493 nan 3.960 nan 0.000 0.247 61 G C -1.231 173.711 174.900 0.071 0.000 1.012 61 G CA 0.485 45.623 45.100 0.063 0.000 0.618 61 G HN 0.097 8.640 8.290 0.070 -0.210 0.521 62 I N -2.730 117.884 120.570 0.073 0.000 2.498 62 I HA 0.431 nan 4.170 nan 0.000 0.301 62 I C -0.917 175.273 176.117 0.122 0.000 0.984 62 I CA -1.763 59.582 61.300 0.076 0.000 1.204 62 I CB 2.215 40.246 38.000 0.053 0.000 1.362 62 I HN -0.814 7.363 8.210 0.069 0.074 0.471 63 c N 5.595 124.273 118.600 0.131 0.000 2.648 63 c HA 0.048 nan 4.570 nan 0.000 0.419 63 c C -0.272 173.996 174.090 0.296 0.000 1.352 63 c CA 0.652 57.125 56.329 0.240 0.000 1.816 63 c CB -1.549 41.022 42.510 0.101 0.000 2.598 63 c HN 0.542 8.820 8.230 0.080 0.000 0.598 64 E N 4.959 125.357 120.200 0.331 0.000 2.216 64 E HA 0.185 nan 4.350 nan 0.000 0.260 64 E C -1.787 174.730 176.600 -0.138 0.000 0.880 64 E CA -1.298 55.145 56.400 0.073 0.000 0.765 64 E CB 3.231 32.918 29.700 -0.022 0.000 1.174 64 E HN 0.334 8.938 8.360 0.407 0.000 0.417 65 E N 5.690 125.593 120.200 -0.495 0.000 2.331 65 E HA 0.230 nan 4.350 nan 0.000 0.272 65 E C -0.896 175.150 176.600 -0.923 0.000 1.036 65 E CA -0.013 55.800 56.400 -0.979 0.000 0.864 65 E CB 1.069 30.075 29.700 -1.158 0.000 1.035 65 E HN 0.309 8.475 8.360 -0.324 0.000 0.408 66 F N 4.782 124.222 119.950 -0.850 0.000 2.563 66 F HA 0.283 nan 4.527 nan 0.000 0.316 66 F C -1.166 174.228 175.800 -0.676 0.000 1.076 66 F CA -0.795 56.718 58.000 -0.813 0.000 0.921 66 F CB 3.923 42.134 39.000 -1.315 0.000 1.209 66 F HN 0.812 8.609 8.300 -0.838 0.000 0.462 67 S N 2.516 118.100 115.700 -0.193 0.000 2.389 67 S HA 0.380 nan 4.470 nan 0.000 0.201 67 S C -1.313 173.284 174.600 -0.005 0.000 1.422 67 S CA -0.042 58.096 58.200 -0.103 0.000 1.216 67 S CB 0.165 63.314 63.200 -0.084 0.000 1.130 67 S HN 0.106 8.356 8.310 -0.100 0.000 0.465 68 L N 3.805 125.037 121.223 0.015 0.000 2.400 68 L HA 0.386 nan 4.340 nan 0.000 0.264 68 L C -1.602 175.289 176.870 0.033 0.000 1.061 68 L CA -1.030 53.839 54.840 0.047 0.000 0.799 68 L CB 1.580 43.671 42.059 0.054 0.000 1.240 68 L HN 0.250 8.478 8.230 -0.004 0.000 0.461 69 I N -0.839 119.736 120.570 0.010 0.000 2.512 69 I HA 0.328 nan 4.170 nan 0.000 0.287 69 I C -0.922 175.170 176.117 -0.042 0.000 1.069 69 I CA -0.562 60.684 61.300 -0.090 0.000 1.056 69 I CB 2.831 40.781 38.000 -0.083 0.000 1.229 69 I HN 0.171 8.403 8.210 0.037 0.000 0.429 70 G N 4.917 113.688 108.800 -0.047 0.000 2.432 70 G HA2 0.652 nan 3.960 nan 0.000 0.331 70 G HA3 0.652 nan 3.960 nan 0.000 0.331 70 G C -2.211 172.730 174.900 0.069 0.000 1.170 70 G CA -1.551 43.600 45.100 0.084 0.000 0.943 70 G HN 0.515 8.722 8.290 -0.139 0.000 0.483 71 T N -2.023 112.584 114.554 0.087 0.000 2.824 71 T HA 0.537 nan 4.350 nan 0.000 0.280 71 T C -0.732 173.978 174.700 0.017 0.000 0.995 71 T CA -2.468 59.661 62.100 0.048 0.000 1.009 71 T CB 1.391 70.268 68.868 0.015 0.000 0.955 71 T HN 0.242 8.538 8.240 0.093 0.000 0.452 72 K N 5.462 125.830 120.400 -0.052 0.000 2.350 72 K HA 0.020 nan 4.320 nan 0.000 0.279 72 K C -0.656 175.800 176.600 -0.240 0.000 1.027 72 K CA 0.817 56.905 56.287 -0.331 0.000 0.969 72 K CB 0.591 32.899 32.500 -0.321 0.000 0.954 72 K HN 0.370 8.517 8.250 0.006 0.106 0.474 73 Q N 4.713 124.333 119.800 -0.299 0.000 3.353 73 Q HA 0.224 nan 4.340 nan 0.000 0.302 73 Q C -1.065 174.828 176.000 -0.179 0.000 0.991 73 Q CA -2.377 53.317 55.803 -0.181 0.000 0.827 73 Q CB 2.320 30.979 28.738 -0.133 0.000 1.694 73 Q HN 0.285 8.281 8.270 -0.456 0.000 0.458 74 E N 0.576 120.702 120.200 -0.124 0.000 2.502 74 E HA -0.190 nan 4.350 nan 0.000 0.261 74 E C 1.059 177.586 176.600 -0.121 0.000 0.974 74 E CA 1.387 57.726 56.400 -0.102 0.000 0.936 74 E CB 0.302 29.959 29.700 -0.072 0.000 0.926 74 E HN 0.187 8.486 8.360 -0.102 0.000 0.459 75 G N 5.704 114.442 108.800 -0.103 0.000 2.565 75 G HA2 -0.430 nan 3.960 nan 0.000 0.295 75 G HA3 -0.430 nan 3.960 nan 0.000 0.295 75 G C -0.872 173.946 174.900 -0.137 0.000 1.165 75 G CA 1.183 46.223 45.100 -0.099 0.000 0.977 75 G HN 0.346 8.583 8.290 -0.088 0.000 0.546 76 N N 3.305 121.925 118.700 -0.133 0.000 2.204 76 N HA 0.049 nan 4.740 nan 0.000 0.219 76 N C -0.495 174.878 175.510 -0.227 0.000 1.151 76 N CA -0.695 52.265 53.050 -0.151 0.000 0.867 76 N CB 0.980 39.436 38.487 -0.052 0.000 1.043 76 N HN 0.118 8.435 8.380 -0.104 0.000 0.516 77 T N 3.747 118.147 114.554 -0.257 0.000 2.926 77 T HA 0.144 nan 4.350 nan 0.000 0.307 77 T C -1.599 172.800 174.700 -0.502 0.000 1.059 77 T CA 2.635 64.574 62.100 -0.267 0.000 1.122 77 T CB 0.776 69.546 68.868 -0.163 0.000 0.972 77 T HN -0.645 7.384 8.240 -0.213 0.084 0.545 78 Y N 3.074 123.099 120.300 -0.459 0.000 2.373 78 Y HA 0.289 nan 4.550 nan 0.000 0.336 78 Y C -1.871 173.853 175.900 -0.293 0.000 0.979 78 Y CA -0.966 56.812 58.100 -0.537 0.000 1.080 78 Y CB 3.211 40.946 38.460 -1.208 0.000 1.190 78 Y HN 0.218 8.312 8.280 -0.310 0.000 0.446 79 D N 3.465 123.892 120.400 0.046 0.000 2.198 79 D HA 0.514 nan 4.640 nan 0.000 0.245 79 D C -2.423 173.988 176.300 0.184 0.000 1.079 79 D CA 0.865 54.928 54.000 0.104 0.000 0.854 79 D CB 2.914 43.743 40.800 0.048 0.000 1.148 79 D HN 0.345 8.726 8.370 0.017 0.000 0.456 80 V N 3.106 123.150 119.914 0.218 0.000 2.924 80 V HA 0.367 nan 4.120 nan 0.000 0.300 80 V C -2.820 173.385 176.094 0.185 0.000 1.227 80 V CA -0.977 61.449 62.300 0.210 0.000 0.954 80 V CB 4.481 36.471 31.823 0.279 0.000 1.055 80 V HN -0.170 8.146 8.190 0.211 0.000 0.429 81 N N 8.647 127.439 118.700 0.154 0.000 2.455 81 N HA 0.554 nan 4.740 nan 0.000 0.280 81 N C -1.949 173.692 175.510 0.220 0.000 1.055 81 N CA 0.176 53.317 53.050 0.152 0.000 0.961 81 N CB 1.428 39.980 38.487 0.108 0.000 1.121 81 N HN 0.425 8.886 8.380 0.135 0.000 0.476 82 Y N 5.197 125.515 120.300 0.030 0.000 2.194 82 Y HA -0.056 nan 4.550 nan 0.000 0.314 82 Y C -1.980 173.905 175.900 -0.026 0.000 1.323 82 Y CA 0.697 58.767 58.100 -0.050 0.000 1.357 82 Y CB 1.792 40.178 38.460 -0.122 0.000 1.300 82 Y HN 0.377 8.755 8.280 0.164 0.000 0.396 83 A N 6.188 128.652 122.820 -0.593 0.000 2.640 83 A HA -0.346 nan 4.320 nan 0.000 0.300 83 A C -1.015 176.515 177.584 -0.090 0.000 1.499 83 A CA 0.946 52.717 52.037 -0.444 0.000 0.759 83 A CB -1.481 17.070 19.000 -0.747 0.000 1.048 83 A HN 0.633 8.472 8.150 -0.519 0.000 0.450 84 G N -4.011 104.770 108.800 -0.032 0.000 2.384 84 G HA2 -0.285 nan 3.960 nan 0.000 0.204 84 G HA3 -0.285 nan 3.960 nan 0.000 0.204 84 G C -2.308 172.635 174.900 0.072 0.000 1.237 84 G CA -0.644 44.475 45.100 0.032 0.000 1.060 84 G HN -0.380 7.880 8.290 -0.057 -0.004 0.514 85 N N 1.864 120.610 118.700 0.077 0.000 2.372 85 N HA 0.619 nan 4.740 nan 0.000 0.291 85 N C -1.310 174.266 175.510 0.110 0.000 1.024 85 N CA -0.993 52.111 53.050 0.090 0.000 0.873 85 N CB 2.490 41.012 38.487 0.059 0.000 1.206 85 N HN -0.035 8.380 8.380 0.059 0.000 0.486 86 N N 2.153 120.945 118.700 0.152 0.000 2.292 86 N HA 0.494 nan 4.740 nan 0.000 0.303 86 N C -1.608 174.016 175.510 0.190 0.000 1.140 86 N CA -0.627 52.531 53.050 0.179 0.000 0.788 86 N CB 3.801 42.444 38.487 0.261 0.000 1.361 86 N HN 0.518 8.995 8.380 0.162 0.000 0.489 87 K N 0.556 121.063 120.400 0.179 0.000 2.723 87 K HA 0.487 nan 4.320 nan 0.000 0.229 87 K C -1.259 175.444 176.600 0.173 0.000 1.022 87 K CA -0.583 55.779 56.287 0.126 0.000 1.045 87 K CB 1.730 34.259 32.500 0.048 0.000 1.227 87 K HN -0.140 8.204 8.250 0.157 0.000 0.516 88 F N 0.606 120.615 119.950 0.098 0.000 2.483 88 F HA 0.852 nan 4.527 nan 0.000 0.329 88 F C -2.242 173.656 175.800 0.164 0.000 1.064 88 F CA -2.721 55.335 58.000 0.093 0.000 0.986 88 F CB 2.236 41.270 39.000 0.057 0.000 1.218 88 F HN 0.246 8.668 8.300 0.204 0.000 0.484 89 V N -0.640 119.400 119.914 0.209 0.000 2.925 89 V HA 0.386 nan 4.120 nan 0.000 0.311 89 V C -1.214 175.011 176.094 0.218 0.000 1.104 89 V CA -1.050 61.336 62.300 0.144 0.000 0.954 89 V CB 3.376 35.243 31.823 0.074 0.000 1.022 89 V HN 0.624 8.996 8.190 0.303 0.000 0.427 90 V N 4.161 124.192 119.914 0.195 0.000 2.267 90 V HA 0.215 nan 4.120 nan 0.000 0.254 90 V C 0.227 176.381 176.094 0.099 0.000 1.144 90 V CA 0.067 62.457 62.300 0.149 0.000 0.992 90 V CB -1.825 30.065 31.823 0.112 0.000 1.199 90 V HN 0.616 8.922 8.190 0.192 0.000 0.493 91 S N 6.345 122.117 115.700 0.120 0.000 2.419 91 S HA -0.187 nan 4.470 nan 0.000 0.233 91 S C -0.786 173.921 174.600 0.178 0.000 1.016 91 S CA 2.952 61.222 58.200 0.117 0.000 0.974 91 S CB 0.666 63.931 63.200 0.109 0.000 0.786 91 S HN 0.236 8.628 8.310 0.137 0.000 0.492 92 Y N -1.415 118.895 120.300 0.016 0.000 2.552 92 Y HA 0.003 nan 4.550 nan 0.000 0.337 92 Y C -3.031 172.874 175.900 0.009 0.000 1.094 92 Y CA 0.006 58.114 58.100 0.013 0.000 1.028 92 Y CB 3.202 41.685 38.460 0.038 0.000 1.321 92 Y HN -0.812 7.549 8.280 0.191 0.033 0.456 93 A N 5.955 128.331 122.820 -0.741 0.000 2.456 93 A HA 0.485 nan 4.320 nan 0.000 0.288 93 A C -2.176 175.149 177.584 -0.433 0.000 1.042 93 A CA -0.208 51.518 52.037 -0.519 0.000 0.738 93 A CB 1.215 20.105 19.000 -0.183 0.000 1.266 93 A HN -0.183 7.457 8.150 -0.849 0.000 0.407 94 S N 2.738 118.317 115.700 -0.203 0.000 2.732 94 S HA 0.290 nan 4.470 nan 0.000 0.293 94 S C -0.318 174.356 174.600 0.122 0.000 1.159 94 S CA -1.352 56.974 58.200 0.210 0.000 0.847 94 S CB 2.364 65.624 63.200 0.100 0.000 1.169 94 S HN 0.614 8.793 8.310 -0.218 0.000 0.501 95 E N -0.740 119.408 120.200 -0.086 0.000 2.333 95 E HA -0.175 nan 4.350 nan 0.000 0.198 95 E C 0.386 177.010 176.600 0.040 0.000 1.007 95 E CA 1.847 58.154 56.400 -0.155 0.000 0.845 95 E CB -0.530 29.026 29.700 -0.240 0.000 0.766 95 E HN 0.248 8.570 8.360 -0.064 0.000 0.507 96 T N -8.901 105.737 114.554 0.140 0.000 2.971 96 T HA 0.241 nan 4.350 nan 0.000 0.252 96 T C -1.241 173.675 174.700 0.360 0.000 1.022 96 T CA -0.476 61.741 62.100 0.195 0.000 0.980 96 T CB 1.286 70.243 68.868 0.149 0.000 1.044 96 T HN -0.528 7.745 8.240 0.143 0.053 0.501 97 A N 0.064 123.103 122.820 0.365 0.000 2.569 97 A HA 0.834 nan 4.320 nan 0.000 0.290 97 A C -3.223 174.387 177.584 0.044 0.000 1.136 97 A CA -0.756 51.479 52.037 0.331 0.000 0.710 97 A CB 2.874 22.087 19.000 0.355 0.000 1.303 97 A HN -0.604 7.611 8.150 0.278 0.102 0.413 98 L N -0.793 120.354 121.223 -0.126 0.000 2.455 98 L HA 0.761 nan 4.340 nan 0.000 0.264 98 L C -2.325 174.535 176.870 -0.015 0.000 0.968 98 L CA -0.525 54.141 54.840 -0.289 0.000 0.827 98 L CB 4.678 46.203 42.059 -0.890 0.000 1.317 98 L HN -0.053 8.172 8.230 -0.008 0.000 0.407 99 I N 4.593 125.241 120.570 0.130 0.000 2.418 99 I HA 0.521 nan 4.170 nan 0.000 0.287 99 I C -1.346 174.859 176.117 0.148 0.000 1.008 99 I CA -0.951 60.468 61.300 0.198 0.000 1.104 99 I CB 2.211 40.395 38.000 0.306 0.000 1.264 99 I HN 0.232 8.522 8.210 0.135 0.000 0.438 100 I N 7.135 127.780 120.570 0.125 0.000 2.498 100 I HA 0.543 nan 4.170 nan 0.000 0.301 100 I C -1.146 175.058 176.117 0.145 0.000 0.984 100 I CA -2.316 59.065 61.300 0.135 0.000 1.204 100 I CB 1.331 39.375 38.000 0.073 0.000 1.362 100 I HN 0.602 8.880 8.210 0.114 0.000 0.471 101 S N 4.625 120.418 115.700 0.154 0.000 2.502 101 S HA 0.606 nan 4.470 nan 0.000 0.304 101 S C -2.297 172.383 174.600 0.133 0.000 1.097 101 S CA -0.930 57.336 58.200 0.110 0.000 1.045 101 S CB 1.822 65.070 63.200 0.080 0.000 1.019 101 S HN 0.644 9.071 8.310 0.194 0.000 0.481 102 N N 3.998 122.741 118.700 0.072 0.000 2.242 102 N HA 0.642 nan 4.740 nan 0.000 0.292 102 N C -2.458 173.044 175.510 -0.013 0.000 1.125 102 N CA -0.897 52.196 53.050 0.071 0.000 0.783 102 N CB 4.101 42.605 38.487 0.028 0.000 1.558 102 N HN 0.850 9.150 8.380 0.032 0.099 0.472 103 I N 2.045 122.616 120.570 0.003 0.000 2.439 103 I HA 0.292 nan 4.170 nan 0.000 0.283 103 I C -2.159 173.930 176.117 -0.046 0.000 1.023 103 I CA -1.133 60.144 61.300 -0.038 0.000 1.100 103 I CB 1.968 39.962 38.000 -0.011 0.000 1.238 103 I HN -0.166 8.082 8.210 0.064 0.000 0.445 104 N N 7.329 125.956 118.700 -0.122 0.000 2.405 104 N HA 0.544 nan 4.740 nan 0.000 0.299 104 N C -2.225 173.252 175.510 -0.054 0.000 1.075 104 N CA -1.076 51.916 53.050 -0.096 0.000 0.884 104 N CB 3.603 41.933 38.487 -0.261 0.000 1.194 104 N HN 0.553 8.827 8.380 -0.176 0.000 0.491 105 V N 4.620 124.530 119.914 -0.007 0.000 2.357 105 V HA 0.446 nan 4.120 nan 0.000 0.281 105 V C -0.677 175.425 176.094 0.013 0.000 1.015 105 V CA -1.845 60.453 62.300 -0.002 0.000 0.827 105 V CB 0.918 32.744 31.823 0.004 0.000 1.018 105 V HN 0.060 8.261 8.190 0.019 0.000 0.432 106 D N 7.592 127.999 120.400 0.011 0.000 2.346 106 D HA -0.138 nan 4.640 nan 0.000 0.249 106 D C 1.315 177.619 176.300 0.007 0.000 1.308 106 D CA -0.572 53.439 54.000 0.018 0.000 0.987 106 D CB 0.479 41.291 40.800 0.019 0.000 1.114 106 D HN -0.348 8.022 8.370 0.000 0.000 0.529 107 E N -1.016 119.183 120.200 -0.001 0.000 2.160 107 E HA -0.268 nan 4.350 nan 0.000 0.195 107 E C 0.602 177.202 176.600 0.000 0.000 0.991 107 E CA 3.489 59.887 56.400 -0.002 0.000 0.810 107 E CB -0.337 29.357 29.700 -0.009 0.000 0.742 107 E HN 0.507 8.863 8.360 -0.006 0.000 0.466 108 E N -3.254 116.946 120.200 -0.000 0.000 2.358 108 E HA -0.080 nan 4.350 nan 0.000 0.195 108 E C 0.333 176.933 176.600 -0.000 0.000 1.010 108 E CA 0.176 56.576 56.400 0.000 0.000 0.856 108 E CB -0.443 29.257 29.700 -0.000 0.000 0.795 108 E HN -0.256 8.173 8.360 -0.000 -0.069 0.504 109 G N -0.653 108.147 108.800 0.000 0.000 2.159 109 G HA2 -0.369 nan 3.960 nan 0.000 0.227 109 G HA3 -0.369 nan 3.960 nan 0.000 0.227 109 G C -0.572 174.325 174.900 -0.005 0.000 0.986 109 G CA -0.302 44.797 45.100 -0.001 0.000 0.651 109 G HN -0.410 7.847 8.290 0.001 0.034 0.523 110 D N 2.246 122.642 120.400 -0.006 0.000 2.264 110 D HA 0.096 nan 4.640 nan 0.000 0.250 110 D C -1.188 175.101 176.300 -0.019 0.000 1.113 110 D CA -0.028 53.965 54.000 -0.011 0.000 0.871 110 D CB 1.239 42.033 40.800 -0.009 0.000 1.167 110 D HN -0.121 8.475 8.370 -0.004 -0.228 0.447 111 K N 2.817 123.203 120.400 -0.024 0.000 2.227 111 K HA 0.309 nan 4.320 nan 0.000 0.280 111 K C -0.632 175.937 176.600 -0.051 0.000 1.041 111 K CA -0.437 55.829 56.287 -0.035 0.000 0.905 111 K CB 0.995 33.478 32.500 -0.028 0.000 1.068 111 K HN 0.231 8.469 8.250 -0.020 0.000 0.470 112 T N 8.936 123.441 114.554 -0.081 0.000 2.881 112 T HA 0.364 nan 4.350 nan 0.000 0.291 112 T C -1.873 172.748 174.700 -0.132 0.000 0.990 112 T CA -0.325 61.710 62.100 -0.109 0.000 0.976 112 T CB 2.188 70.964 68.868 -0.153 0.000 0.970 112 T HN 0.846 8.927 8.240 -0.088 0.105 0.438 113 I N 7.296 127.807 120.570 -0.097 0.000 2.331 113 I HA 0.791 nan 4.170 nan 0.000 0.292 113 I C -2.499 173.562 176.117 -0.092 0.000 0.998 113 I CA -1.798 59.451 61.300 -0.085 0.000 1.267 113 I CB 1.908 39.876 38.000 -0.053 0.000 1.386 113 I HN -0.072 8.091 8.210 -0.078 0.000 0.476 114 M N 8.442 127.984 119.600 -0.098 0.000 2.658 114 M HA 0.709 nan 4.480 nan 0.000 0.295 114 M C -1.976 174.326 176.300 0.003 0.000 1.248 114 M CA -1.311 53.948 55.300 -0.069 0.000 0.843 114 M CB 5.051 37.558 32.600 -0.155 0.000 1.749 114 M HN 0.737 8.860 8.290 -0.097 0.109 0.464 115 T N -3.746 110.857 114.554 0.081 0.000 2.903 115 T HA 0.880 nan 4.350 nan 0.000 0.299 115 T C -1.415 173.483 174.700 0.329 0.000 1.093 115 T CA -1.973 60.238 62.100 0.186 0.000 1.002 115 T CB 3.486 72.446 68.868 0.153 0.000 1.127 115 T HN 0.660 8.958 8.240 0.096 0.000 0.488 116 G N -0.516 108.474 108.800 0.316 0.000 2.719 116 G HA2 0.730 nan 3.960 nan 0.000 0.298 116 G HA3 0.730 nan 3.960 nan 0.000 0.298 116 G C -3.555 171.339 174.900 -0.010 0.000 1.411 116 G CA -0.156 45.017 45.100 0.121 0.000 0.991 116 G HN 0.354 8.813 8.290 0.283 0.000 0.509 117 L N 3.540 124.557 121.223 -0.343 0.000 2.276 117 L HA 0.889 nan 4.340 nan 0.000 0.286 117 L C -2.095 174.738 176.870 -0.062 0.000 1.024 117 L CA -1.469 53.235 54.840 -0.227 0.000 0.826 117 L CB 1.820 43.605 42.059 -0.455 0.000 1.211 117 L HN 0.609 8.535 8.230 -0.507 0.000 0.422 118 L N 5.337 126.566 121.223 0.010 0.000 2.331 118 L HA 0.844 nan 4.340 nan 0.000 0.275 118 L C -1.095 175.954 176.870 0.298 0.000 1.022 118 L CA -1.732 53.175 54.840 0.111 0.000 0.812 118 L CB 1.951 44.020 42.059 0.016 0.000 1.257 118 L HN 0.900 9.123 8.230 -0.012 0.000 0.435 119 G N -1.744 107.323 108.800 0.445 0.000 2.827 119 G HA2 0.557 nan 3.960 nan 0.000 0.296 119 G HA3 0.557 nan 3.960 nan 0.000 0.296 119 G C -1.325 173.761 174.900 0.311 0.000 1.362 119 G CA -0.056 45.326 45.100 0.471 0.000 0.809 119 G HN 0.664 9.071 8.290 0.370 0.106 0.522 120 K N -0.256 120.198 120.400 0.090 0.000 2.418 120 K HA 0.113 nan 4.320 nan 0.000 0.195 120 K C -0.540 176.039 176.600 -0.035 0.000 1.035 120 K CA -0.726 55.508 56.287 -0.088 0.000 1.003 120 K CB 0.836 33.256 32.500 -0.133 0.000 0.793 120 K HN 0.303 8.630 8.250 0.129 0.000 0.494 121 G N -4.737 104.075 108.800 0.020 0.000 2.435 121 G HA2 -0.073 nan 3.960 nan 0.000 0.296 121 G HA3 -0.073 nan 3.960 nan 0.000 0.296 121 G C -1.502 173.410 174.900 0.020 0.000 1.240 121 G CA -0.051 45.053 45.100 0.008 0.000 0.872 121 G HN -0.969 7.307 8.290 0.058 0.049 0.480 122 T N -4.562 109.992 114.554 0.000 0.000 3.148 122 T HA 0.105 nan 4.350 nan 0.000 0.253 122 T C -0.413 174.294 174.700 0.012 0.000 1.134 122 T CA 0.543 62.640 62.100 -0.005 0.000 1.051 122 T CB 0.171 69.023 68.868 -0.027 0.000 0.959 122 T HN -0.180 8.055 8.240 -0.009 0.000 0.525 123 D N 1.190 121.606 120.400 0.027 0.000 2.392 123 D HA 0.119 nan 4.640 nan 0.000 0.228 123 D C -0.937 175.403 176.300 0.066 0.000 1.074 123 D CA -0.387 53.637 54.000 0.039 0.000 0.838 123 D CB 1.066 41.883 40.800 0.028 0.000 1.067 123 D HN -0.275 8.034 8.370 0.024 0.075 0.511 124 I N 4.285 124.906 120.570 0.085 0.000 2.428 124 I HA 0.044 nan 4.170 nan 0.000 0.289 124 I C -0.573 175.602 176.117 0.097 0.000 1.019 124 I CA -0.458 60.911 61.300 0.116 0.000 1.351 124 I CB 1.299 39.404 38.000 0.176 0.000 1.412 124 I HN 0.116 8.373 8.210 0.078 0.000 0.513 125 E N 6.955 127.217 120.200 0.103 0.000 2.109 125 E HA 0.032 nan 4.350 nan 0.000 0.278 125 E C -0.208 176.440 176.600 0.081 0.000 0.954 125 E CA -0.947 55.506 56.400 0.088 0.000 0.779 125 E CB 1.396 31.156 29.700 0.100 0.000 1.093 125 E HN 0.090 8.522 8.360 0.121 0.000 0.401 126 D N 6.791 127.228 120.400 0.061 0.000 2.271 126 D HA -0.390 nan 4.640 nan 0.000 0.207 126 D C 1.737 178.057 176.300 0.033 0.000 0.983 126 D CA 2.988 57.012 54.000 0.040 0.000 0.878 126 D CB 0.340 41.157 40.800 0.030 0.000 0.920 126 D HN 0.583 8.988 8.370 0.057 0.000 0.479 127 Q N -2.140 117.689 119.800 0.049 0.000 2.119 127 Q HA -0.259 nan 4.340 nan 0.000 0.201 127 Q C 1.987 178.007 176.000 0.034 0.000 0.972 127 Q CA 3.120 58.949 55.803 0.043 0.000 0.847 127 Q CB -0.187 28.593 28.738 0.070 0.000 0.903 127 Q HN 0.195 8.454 8.270 0.060 0.048 0.433 128 D N -0.087 120.362 120.400 0.081 0.000 2.234 128 D HA -0.157 nan 4.640 nan 0.000 0.205 128 D C 2.380 178.716 176.300 0.061 0.000 0.962 128 D CA 3.009 57.068 54.000 0.098 0.000 0.855 128 D CB -0.104 40.823 40.800 0.211 0.000 0.951 128 D HN -0.431 8.000 8.370 0.101 0.000 0.500 129 L N 0.022 121.274 121.223 0.047 0.000 2.109 129 L HA -0.302 nan 4.340 nan 0.000 0.207 129 L C 1.787 178.669 176.870 0.020 0.000 1.086 129 L CA 3.123 57.975 54.840 0.021 0.000 0.760 129 L CB -0.016 42.011 42.059 -0.054 0.000 0.910 129 L HN -0.633 7.497 8.230 0.049 0.129 0.437 130 E N -1.191 118.997 120.200 -0.020 0.000 2.106 130 E HA -0.319 nan 4.350 nan 0.000 0.192 130 E C 2.768 179.317 176.600 -0.085 0.000 0.984 130 E CA 2.826 59.196 56.400 -0.050 0.000 0.806 130 E CB -0.778 28.895 29.700 -0.044 0.000 0.750 130 E HN -0.197 8.155 8.360 -0.013 0.000 0.458 131 K N -1.017 119.312 120.400 -0.118 0.000 2.097 131 K HA -0.208 nan 4.320 nan 0.000 0.205 131 K C 2.305 178.818 176.600 -0.146 0.000 1.050 131 K CA 2.359 58.517 56.287 -0.215 0.000 0.938 131 K CB -0.286 31.920 32.500 -0.489 0.000 0.718 131 K HN -0.782 7.407 8.250 -0.102 0.000 0.442 132 F N 0.992 120.839 119.950 -0.171 0.000 2.134 132 F HA -0.348 nan 4.527 nan 0.000 0.299 132 F C 1.200 176.940 175.800 -0.099 0.000 1.097 132 F CA 3.328 61.264 58.000 -0.106 0.000 1.264 132 F CB 0.091 39.047 39.000 -0.072 0.000 1.001 132 F HN -0.274 7.995 8.300 0.082 0.081 0.479 133 K N -1.722 118.486 120.400 -0.319 0.000 2.148 133 K HA -0.396 nan 4.320 nan 0.000 0.204 133 K C 2.275 178.690 176.600 -0.308 0.000 1.050 133 K CA 3.531 59.588 56.287 -0.384 0.000 0.942 133 K CB -0.426 31.971 32.500 -0.171 0.000 0.724 133 K HN 0.183 8.393 8.250 -0.067 0.000 0.446 134 E N 0.315 120.380 120.200 -0.225 0.000 2.107 134 E HA -0.212 nan 4.350 nan 0.000 0.191 134 E C 2.302 178.792 176.600 -0.184 0.000 0.982 134 E CA 3.182 59.480 56.400 -0.171 0.000 0.809 134 E CB 0.185 29.805 29.700 -0.133 0.000 0.756 134 E HN -0.415 7.714 8.360 -0.198 0.113 0.459 135 V N -0.517 119.266 119.914 -0.218 0.000 2.358 135 V HA -0.375 nan 4.120 nan 0.000 0.246 135 V C 2.228 178.189 176.094 -0.221 0.000 1.047 135 V CA 4.229 66.422 62.300 -0.178 0.000 1.035 135 V CB -0.873 30.874 31.823 -0.127 0.000 0.658 135 V HN 0.009 8.053 8.190 -0.243 0.000 0.452 136 T N 1.956 116.279 114.554 -0.385 0.000 2.684 136 T HA -0.378 nan 4.350 nan 0.000 0.267 136 T C 1.755 176.327 174.700 -0.214 0.000 1.036 136 T CA 4.664 66.546 62.100 -0.363 0.000 1.148 136 T CB -0.518 67.997 68.868 -0.589 0.000 0.863 136 T HN -0.037 7.880 8.240 -0.540 0.000 0.436 137 R N 0.519 120.898 120.500 -0.200 0.000 2.096 137 R HA -0.350 nan 4.340 nan 0.000 0.235 137 R C 2.632 178.872 176.300 -0.100 0.000 1.127 137 R CA 3.511 59.533 56.100 -0.131 0.000 0.968 137 R CB -0.088 30.140 30.300 -0.119 0.000 0.861 137 R HN -0.279 7.844 8.270 -0.245 0.000 0.440 138 E N -0.933 119.206 120.200 -0.102 0.000 2.204 138 E HA -0.246 nan 4.350 nan 0.000 0.195 138 E C 1.563 178.125 176.600 -0.064 0.000 0.990 138 E CA 2.429 58.784 56.400 -0.075 0.000 0.821 138 E CB -0.337 29.321 29.700 -0.070 0.000 0.750 138 E HN -0.439 7.766 8.360 -0.124 0.081 0.477 139 N N -2.959 115.696 118.700 -0.075 0.000 2.370 139 N HA 0.002 nan 4.740 nan 0.000 0.198 139 N C 0.080 175.556 175.510 -0.056 0.000 1.156 139 N CA 0.049 53.063 53.050 -0.060 0.000 0.839 139 N CB 0.047 38.498 38.487 -0.061 0.000 0.989 139 N HN -0.632 7.562 8.380 -0.097 0.128 0.468 140 G N -1.228 107.537 108.800 -0.058 0.000 2.179 140 G HA2 -0.477 nan 3.960 nan 0.000 0.257 140 G HA3 -0.477 nan 3.960 nan 0.000 0.257 140 G C -0.618 174.253 174.900 -0.049 0.000 1.010 140 G CA 0.804 45.875 45.100 -0.049 0.000 0.736 140 G HN -0.230 7.807 8.290 -0.064 0.215 0.513 141 I N 1.893 122.426 120.570 -0.062 0.000 2.331 141 I HA 0.168 nan 4.170 nan 0.000 0.292 141 I C -1.650 174.432 176.117 -0.058 0.000 0.998 141 I CA -2.653 58.614 61.300 -0.056 0.000 1.267 141 I CB 0.887 38.848 38.000 -0.065 0.000 1.386 141 I HN -0.639 7.484 8.210 -0.076 0.041 0.476 142 P HA 0.122 nan 4.420 nan 0.000 0.276 142 P C 0.089 177.373 177.300 -0.026 0.000 1.244 142 P CA -1.155 61.925 63.100 -0.033 0.000 0.801 142 P CB 0.959 32.648 31.700 -0.019 0.000 1.006 143 E N 1.833 122.018 120.200 -0.026 0.000 2.160 143 E HA -0.288 nan 4.350 nan 0.000 0.195 143 E C 1.737 178.349 176.600 0.020 0.000 0.991 143 E CA 3.491 59.884 56.400 -0.012 0.000 0.810 143 E CB -0.363 29.327 29.700 -0.016 0.000 0.742 143 E HN 0.531 8.873 8.360 -0.030 0.000 0.466 144 E N -4.039 116.172 120.200 0.018 0.000 2.409 144 E HA -0.178 nan 4.350 nan 0.000 0.198 144 E C 0.821 177.445 176.600 0.041 0.000 1.024 144 E CA 1.671 58.089 56.400 0.030 0.000 0.861 144 E CB -0.825 28.887 29.700 0.021 0.000 0.788 144 E HN 0.320 8.662 8.360 0.006 0.023 0.521 145 N N -0.907 117.815 118.700 0.037 0.000 2.276 145 N HA 0.105 nan 4.740 nan 0.000 0.212 145 N C -1.642 173.917 175.510 0.082 0.000 1.127 145 N CA 0.087 53.164 53.050 0.046 0.000 0.834 145 N CB 0.959 39.460 38.487 0.023 0.000 1.014 145 N HN -0.460 7.746 8.380 0.023 0.187 0.491 146 I N -1.180 119.456 120.570 0.111 0.000 2.412 146 I HA 0.329 nan 4.170 nan 0.000 0.296 146 I C -1.366 174.872 176.117 0.202 0.000 0.987 146 I CA -0.486 60.931 61.300 0.196 0.000 1.180 146 I CB 1.485 39.629 38.000 0.239 0.000 1.340 146 I HN -0.703 7.475 8.210 0.092 0.088 0.455 147 V N 7.373 127.418 119.914 0.219 0.000 2.604 147 V HA 0.380 nan 4.120 nan 0.000 0.305 147 V C -2.394 173.780 176.094 0.133 0.000 1.043 147 V CA -2.636 59.759 62.300 0.159 0.000 0.888 147 V CB 3.873 35.761 31.823 0.108 0.000 0.995 147 V HN 0.445 8.782 8.190 0.246 0.000 0.429 148 N N 6.759 125.486 118.700 0.045 0.000 2.401 148 N HA 0.204 nan 4.740 nan 0.000 0.255 148 N C 0.478 175.889 175.510 -0.165 0.000 1.110 148 N CA 0.203 53.112 53.050 -0.235 0.000 0.949 148 N CB 0.431 38.832 38.487 -0.144 0.000 1.110 148 N HN 0.348 8.777 8.380 0.081 0.000 0.490 149 I N 4.080 124.522 120.570 -0.214 0.000 3.226 149 I HA -0.180 nan 4.170 nan 0.000 0.277 149 I C 1.163 177.254 176.117 -0.044 0.000 1.243 149 I CA 0.558 61.856 61.300 -0.004 0.000 1.459 149 I CB -0.331 37.723 38.000 0.090 0.000 1.093 149 I HN 0.794 8.665 8.210 -0.397 0.100 0.453 150 I N -1.067 119.400 120.570 -0.172 0.000 2.493 150 I HA -0.437 nan 4.170 nan 0.000 0.254 150 I C 1.405 177.443 176.117 -0.131 0.000 1.160 150 I CA 3.883 65.094 61.300 -0.149 0.000 1.445 150 I CB -0.813 37.093 38.000 -0.156 0.000 1.086 150 I HN -0.786 7.242 8.210 -0.304 0.000 0.433 151 E N -1.272 118.861 120.200 -0.111 0.000 2.358 151 E HA -0.132 nan 4.350 nan 0.000 0.195 151 E C 0.421 176.982 176.600 -0.064 0.000 1.010 151 E CA 1.863 58.217 56.400 -0.075 0.000 0.856 151 E CB -0.244 29.427 29.700 -0.048 0.000 0.795 151 E HN 0.113 8.369 8.360 -0.132 0.025 0.504 152 R N -3.090 117.379 120.500 -0.052 0.000 2.335 152 R HA 0.125 nan 4.340 nan 0.000 0.210 152 R C -0.259 175.905 176.300 -0.227 0.000 0.892 152 R CA -0.137 55.955 56.100 -0.013 0.000 1.048 152 R CB 1.076 31.471 30.300 0.160 0.000 1.067 152 R HN -0.739 7.324 8.270 -0.046 0.179 0.524 153 D N 1.864 121.998 120.400 -0.444 0.000 2.416 153 D HA -0.057 nan 4.640 nan 0.000 0.240 153 D C -0.532 175.440 176.300 -0.547 0.000 1.250 153 D CA 0.684 54.135 54.000 -0.915 0.000 0.967 153 D CB -0.549 39.845 40.800 -0.676 0.000 1.059 153 D HN -0.555 7.551 8.370 -0.264 0.105 0.512 154 D N 2.205 122.307 120.400 -0.496 0.000 2.538 154 D HA 0.074 nan 4.640 nan 0.000 0.231 154 D C 0.244 176.350 176.300 -0.322 0.000 1.229 154 D CA -0.958 52.860 54.000 -0.303 0.000 0.828 154 D CB -0.497 40.193 40.800 -0.183 0.000 1.035 154 D HN -0.492 7.532 8.370 -0.576 0.000 0.495 155 c N 1.567 119.889 118.600 -0.464 0.000 2.422 155 c HA 0.223 nan 4.570 nan 0.000 0.364 155 c C -1.410 172.353 174.090 -0.545 0.000 1.251 155 c CA -1.447 54.569 56.329 -0.522 0.000 2.441 155 c CB -0.477 41.668 42.510 -0.608 0.000 2.393 155 c HN -0.482 7.528 8.230 -0.630 -0.157 0.606 156 P HA -0.007 nan 4.420 nan 0.000 0.265 156 P C -0.916 176.209 177.300 -0.292 0.000 1.193 156 P CA 0.194 63.047 63.100 -0.413 0.000 0.765 156 P CB 0.543 32.048 31.700 -0.325 0.000 0.823 157 A N 0.000 122.745 122.820 -0.125 0.000 2.254 157 A HA 0.000 nan 4.320 nan 0.000 0.244 157 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 157 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 157 A HN 0.000 8.076 8.150 -0.123 0.000 0.486