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 1pht_1_A DATA FIRST_RESID 3 DATA SEQUENCE AEGYQYRALY DYKKEREEDI DLHLGDILTV NKGSLVALGF SDGQEARPEE DATA SEQUENCE IGWLNGYNET TGERGDFPGT YVEYIGRKKI SPP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.555 177.584 -0.049 0.000 1.274 3 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 3 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 4 E N 0.069 120.220 120.200 -0.081 0.000 2.340 4 E HA 0.881 nan 4.350 nan 0.000 0.273 4 E C -1.377 175.090 176.600 -0.222 0.000 0.891 4 E CA -1.643 54.681 56.400 -0.126 0.000 0.757 4 E CB 3.379 33.004 29.700 -0.124 0.000 1.231 4 E HN 0.263 8.572 8.360 -0.085 0.000 0.439 5 G N -0.571 108.105 108.800 -0.206 0.000 2.568 5 G HA2 0.745 nan 3.960 nan 0.000 0.313 5 G HA3 0.745 nan 3.960 nan 0.000 0.313 5 G C -2.554 172.181 174.900 -0.275 0.000 1.227 5 G CA -1.619 43.347 45.100 -0.223 0.000 0.979 5 G HN 0.638 8.846 8.290 -0.136 0.000 0.486 6 Y N -2.954 117.441 120.300 0.157 0.000 2.360 6 Y HA 0.475 nan 4.550 nan 0.000 0.337 6 Y C -0.977 174.951 175.900 0.047 0.000 1.039 6 Y CA -1.669 56.518 58.100 0.144 0.000 1.109 6 Y CB 2.182 40.806 38.460 0.273 0.000 1.201 6 Y HN 0.568 8.817 8.280 0.123 0.106 0.458 7 Q N 0.673 120.442 119.800 -0.052 0.000 2.274 7 Q HA 0.715 nan 4.340 nan 0.000 0.260 7 Q C -1.202 174.502 176.000 -0.493 0.000 0.974 7 Q CA -1.473 54.241 55.803 -0.149 0.000 0.876 7 Q CB 3.694 32.358 28.738 -0.124 0.000 1.297 7 Q HN 0.942 9.147 8.270 -0.107 0.000 0.446 8 Y N 0.501 120.841 120.300 0.068 0.000 2.545 8 Y HA 0.649 nan 4.550 nan 0.000 0.348 8 Y C -2.144 173.739 175.900 -0.028 0.000 1.002 8 Y CA -1.696 56.439 58.100 0.058 0.000 1.039 8 Y CB 4.541 43.090 38.460 0.148 0.000 1.271 8 Y HN 0.780 9.165 8.280 0.175 0.000 0.467 9 R N 0.533 121.099 120.500 0.111 0.000 2.534 9 R HA 0.681 nan 4.340 nan 0.000 0.301 9 R C -1.728 174.590 176.300 0.031 0.000 0.961 9 R CA -2.445 53.670 56.100 0.025 0.000 0.871 9 R CB 3.814 34.106 30.300 -0.013 0.000 1.170 9 R HN 0.870 9.124 8.270 0.149 0.106 0.446 10 A N 6.080 128.896 122.820 -0.007 0.000 2.454 10 A HA 0.307 nan 4.320 nan 0.000 0.260 10 A C -0.643 176.928 177.584 -0.022 0.000 1.106 10 A CA -0.058 51.986 52.037 0.011 0.000 0.780 10 A CB 0.490 19.492 19.000 0.004 0.000 1.044 10 A HN 0.823 8.956 8.150 -0.029 0.000 0.498 11 L N 3.702 124.891 121.223 -0.057 0.000 2.590 11 L HA 0.160 nan 4.340 nan 0.000 0.227 11 L C -0.225 176.298 176.870 -0.577 0.000 1.099 11 L CA 0.990 55.643 54.840 -0.313 0.000 0.872 11 L CB 0.968 42.777 42.059 -0.416 0.000 1.088 11 L HN 0.776 9.033 8.230 0.045 0.000 0.479 12 Y N -2.982 117.319 120.300 0.001 0.000 2.581 12 Y HA 0.084 nan 4.550 nan 0.000 0.345 12 Y C -1.531 174.464 175.900 0.158 0.000 1.036 12 Y CA -1.704 56.393 58.100 -0.005 0.000 1.042 12 Y CB 3.387 41.675 38.460 -0.285 0.000 1.289 12 Y HN -0.752 7.600 8.280 0.120 0.000 0.471 13 D N -0.084 120.516 120.400 0.334 0.000 2.255 13 D HA 0.129 nan 4.640 nan 0.000 0.249 13 D C -1.881 174.657 176.300 0.396 0.000 1.078 13 D CA 0.100 54.259 54.000 0.265 0.000 0.896 13 D CB 0.990 41.895 40.800 0.174 0.000 1.194 13 D HN 0.010 8.567 8.370 0.311 0.000 0.429 14 Y N 4.174 124.522 120.300 0.080 0.000 2.433 14 Y HA 0.208 nan 4.550 nan 0.000 0.337 14 Y C -2.341 173.525 175.900 -0.057 0.000 1.026 14 Y CA -0.878 57.227 58.100 0.008 0.000 1.037 14 Y CB 4.161 42.509 38.460 -0.187 0.000 1.245 14 Y HN 0.612 8.845 8.280 0.102 0.107 0.443 15 K N 8.254 128.223 120.400 -0.717 0.000 2.213 15 K HA 0.251 nan 4.320 nan 0.000 0.270 15 K C -0.922 175.096 176.600 -0.969 0.000 1.002 15 K CA -1.807 54.129 56.287 -0.587 0.000 0.868 15 K CB 1.086 33.415 32.500 -0.285 0.000 1.093 15 K HN 0.331 8.209 8.250 -0.621 0.000 0.454 16 K N 6.258 126.329 120.400 -0.548 0.000 2.511 16 K HA -0.193 nan 4.320 nan 0.000 0.280 16 K C -0.577 175.930 176.600 -0.155 0.000 1.008 16 K CA 0.949 57.080 56.287 -0.260 0.000 1.050 16 K CB 0.197 32.685 32.500 -0.021 0.000 0.889 16 K HN 0.244 8.617 8.250 -0.332 -0.322 0.484 17 E N 5.322 125.524 120.200 0.002 0.000 2.035 17 E HA -0.078 nan 4.350 nan 0.000 0.191 17 E C 0.167 176.774 176.600 0.011 0.000 0.966 17 E CA 1.047 57.458 56.400 0.020 0.000 0.823 17 E CB 0.616 30.372 29.700 0.092 0.000 0.791 17 E HN 0.075 8.720 8.360 0.183 -0.175 0.459 18 R N -0.483 120.029 120.500 0.021 0.000 2.528 18 R HA 0.120 nan 4.340 nan 0.000 0.271 18 R C 1.266 177.575 176.300 0.015 0.000 1.056 18 R CA -0.751 55.343 56.100 -0.009 0.000 1.117 18 R CB 0.777 31.041 30.300 -0.059 0.000 1.085 18 R HN -0.540 8.004 8.270 0.056 -0.241 0.530 19 E N 2.140 122.343 120.200 0.006 0.000 2.338 19 E HA -0.283 nan 4.350 nan 0.000 0.197 19 E C 1.167 177.788 176.600 0.035 0.000 1.007 19 E CA 2.723 59.135 56.400 0.019 0.000 0.849 19 E CB 0.074 29.780 29.700 0.011 0.000 0.774 19 E HN 0.620 8.976 8.360 -0.006 0.000 0.506 20 E N -3.317 116.901 120.200 0.030 0.000 2.479 20 E HA 0.103 nan 4.350 nan 0.000 0.193 20 E C -0.231 176.422 176.600 0.089 0.000 1.049 20 E CA -0.757 55.672 56.400 0.047 0.000 0.870 20 E CB -0.810 28.903 29.700 0.021 0.000 0.944 20 E HN 0.107 8.434 8.360 0.010 0.040 0.492 21 D N -0.160 120.310 120.400 0.116 0.000 2.387 21 D HA 0.564 nan 4.640 nan 0.000 0.251 21 D C -1.133 175.291 176.300 0.206 0.000 1.141 21 D CA 0.241 54.373 54.000 0.219 0.000 0.987 21 D CB 1.584 42.568 40.800 0.306 0.000 1.116 21 D HN -0.519 7.716 8.370 0.088 0.188 0.491 22 I N -6.264 114.467 120.570 0.268 0.000 2.892 22 I HA 0.349 nan 4.170 nan 0.000 0.306 22 I C -1.605 174.624 176.117 0.186 0.000 1.078 22 I CA -2.561 58.848 61.300 0.182 0.000 1.032 22 I CB 3.093 41.185 38.000 0.152 0.000 1.229 22 I HN -0.219 8.209 8.210 0.363 0.000 0.435 23 D N 1.275 121.703 120.400 0.048 0.000 2.304 23 D HA 0.151 nan 4.640 nan 0.000 0.247 23 D C -1.305 174.881 176.300 -0.189 0.000 1.089 23 D CA 0.137 54.082 54.000 -0.091 0.000 0.910 23 D CB 0.984 41.675 40.800 -0.182 0.000 1.199 23 D HN -0.017 8.378 8.370 0.041 0.000 0.426 24 L N 0.933 122.036 121.223 -0.200 0.000 2.342 24 L HA 0.401 nan 4.340 nan 0.000 0.271 24 L C -1.033 175.603 176.870 -0.390 0.000 1.008 24 L CA -1.107 53.613 54.840 -0.200 0.000 0.818 24 L CB 3.238 45.309 42.059 0.020 0.000 1.296 24 L HN 0.484 8.545 8.230 -0.087 0.117 0.427 25 H N -0.537 118.562 119.070 0.047 0.000 2.717 25 H HA 0.400 nan 4.556 nan 0.000 0.366 25 H C -1.165 174.175 175.328 0.019 0.000 1.132 25 H CA -1.676 54.396 56.048 0.040 0.000 1.180 25 H CB 2.863 32.631 29.762 0.010 0.000 1.678 25 H HN -0.082 8.345 8.280 -0.011 -0.153 0.537 26 L N 3.080 124.380 121.223 0.129 0.000 2.601 26 L HA -0.535 nan 4.340 nan 0.000 0.277 26 L C 0.644 177.531 176.870 0.027 0.000 1.219 26 L CA 1.718 56.582 54.840 0.041 0.000 0.915 26 L CB -0.301 41.763 42.059 0.008 0.000 1.160 26 L HN -0.032 8.536 8.230 0.150 -0.248 0.494 27 G N 5.464 114.262 108.800 -0.003 0.000 2.234 27 G HA2 -0.441 nan 3.960 nan 0.000 0.235 27 G HA3 -0.441 nan 3.960 nan 0.000 0.235 27 G C -0.178 174.715 174.900 -0.012 0.000 0.997 27 G CA -0.452 44.640 45.100 -0.013 0.000 0.623 27 G HN 0.789 9.068 8.290 -0.017 0.000 0.514 28 D N 3.318 123.720 120.400 0.004 0.000 2.488 28 D HA -0.007 nan 4.640 nan 0.000 0.238 28 D C -1.015 175.253 176.300 -0.054 0.000 1.138 28 D CA 1.457 55.446 54.000 -0.018 0.000 0.873 28 D CB 0.301 41.097 40.800 -0.006 0.000 1.183 28 D HN -0.291 8.022 8.370 0.029 0.075 0.458 29 I N 2.151 122.685 120.570 -0.061 0.000 2.359 29 I HA 0.604 nan 4.170 nan 0.000 0.294 29 I C -1.222 174.850 176.117 -0.074 0.000 0.987 29 I CA -1.733 59.536 61.300 -0.052 0.000 1.225 29 I CB 0.428 38.408 38.000 -0.032 0.000 1.366 29 I HN 0.082 8.257 8.210 -0.059 0.000 0.466 30 L N 5.650 126.848 121.223 -0.043 0.000 2.362 30 L HA 0.702 nan 4.340 nan 0.000 0.271 30 L C -1.079 175.892 176.870 0.167 0.000 1.002 30 L CA -1.476 53.346 54.840 -0.030 0.000 0.818 30 L CB 2.281 44.175 42.059 -0.275 0.000 1.298 30 L HN 0.897 9.129 8.230 0.003 0.000 0.420 31 T N 4.769 119.460 114.554 0.228 0.000 2.809 31 T HA 0.504 nan 4.350 nan 0.000 0.284 31 T C -1.513 173.393 174.700 0.344 0.000 0.992 31 T CA -0.343 61.922 62.100 0.275 0.000 0.957 31 T CB 1.489 70.487 68.868 0.218 0.000 0.942 31 T HN 0.421 8.786 8.240 0.208 0.000 0.439 32 V N 5.688 125.841 119.914 0.398 0.000 2.398 32 V HA 0.441 nan 4.120 nan 0.000 0.286 32 V C -1.382 174.863 176.094 0.252 0.000 1.026 32 V CA -1.888 60.637 62.300 0.375 0.000 0.868 32 V CB 1.969 34.089 31.823 0.495 0.000 0.982 32 V HN 0.982 9.328 8.190 0.438 0.107 0.443 33 N N 6.398 125.204 118.700 0.177 0.000 2.513 33 N HA -0.031 nan 4.740 nan 0.000 0.268 33 N C 0.597 176.174 175.510 0.111 0.000 1.180 33 N CA -0.199 52.905 53.050 0.090 0.000 0.948 33 N CB 0.670 39.201 38.487 0.072 0.000 1.083 33 N HN 0.246 8.738 8.380 0.187 0.000 0.455 34 K N 5.415 125.820 120.400 0.007 0.000 2.074 34 K HA -0.396 nan 4.320 nan 0.000 0.209 34 K C 1.641 178.335 176.600 0.157 0.000 1.048 34 K CA 3.534 59.882 56.287 0.101 0.000 0.926 34 K CB -0.361 32.119 32.500 -0.032 0.000 0.713 34 K HN -0.525 7.667 8.250 -0.097 0.000 0.444 35 G N -3.371 105.485 108.800 0.093 0.000 2.469 35 G HA2 -0.351 nan 3.960 nan 0.000 0.219 35 G HA3 -0.351 nan 3.960 nan 0.000 0.219 35 G C 1.293 176.255 174.900 0.104 0.000 1.150 35 G CA 2.291 47.443 45.100 0.085 0.000 0.763 35 G HN 0.569 8.886 8.290 0.058 0.007 0.561 36 S N 1.879 117.652 115.700 0.122 0.000 2.399 36 S HA -0.215 nan 4.470 nan 0.000 0.231 36 S C 1.575 176.277 174.600 0.171 0.000 1.022 36 S CA 3.266 61.542 58.200 0.126 0.000 0.983 36 S CB -0.271 63.006 63.200 0.129 0.000 0.803 36 S HN -0.511 7.864 8.310 0.123 0.009 0.480 37 L N 0.885 122.249 121.223 0.235 0.000 2.162 37 L HA -0.046 nan 4.340 nan 0.000 0.205 37 L C 1.694 178.717 176.870 0.256 0.000 1.086 37 L CA 2.013 57.057 54.840 0.341 0.000 0.778 37 L CB -0.187 42.088 42.059 0.361 0.000 0.928 37 L HN -0.524 7.726 8.230 0.238 0.122 0.446 38 V N -0.044 119.980 119.914 0.183 0.000 2.407 38 V HA -0.460 nan 4.120 nan 0.000 0.248 38 V C 2.400 178.520 176.094 0.044 0.000 1.055 38 V CA 4.588 66.955 62.300 0.111 0.000 1.049 38 V CB -1.276 30.605 31.823 0.098 0.000 0.662 38 V HN 0.212 8.519 8.190 0.195 0.000 0.455 39 A N -0.693 122.153 122.820 0.044 0.000 2.067 39 A HA -0.172 nan 4.320 nan 0.000 0.219 39 A C 0.865 178.417 177.584 -0.052 0.000 1.158 39 A CA 2.830 54.869 52.037 0.004 0.000 0.661 39 A CB -0.429 18.584 19.000 0.021 0.000 0.801 39 A HN 0.013 8.201 8.150 0.076 0.008 0.452 40 L N -4.113 117.058 121.223 -0.087 0.000 2.629 40 L HA 0.079 nan 4.340 nan 0.000 0.230 40 L C 0.363 176.919 176.870 -0.523 0.000 1.151 40 L CA -0.832 53.834 54.840 -0.289 0.000 0.924 40 L CB 0.129 42.007 42.059 -0.301 0.000 1.137 40 L HN -0.698 7.371 8.230 -0.004 0.159 0.457 41 G N -2.248 106.386 108.800 -0.277 0.000 2.153 41 G HA2 -0.316 nan 3.960 nan 0.000 0.252 41 G HA3 -0.316 nan 3.960 nan 0.000 0.252 41 G C 0.352 175.121 174.900 -0.218 0.000 0.994 41 G CA 0.588 45.551 45.100 -0.229 0.000 0.698 41 G HN -0.302 7.702 8.290 -0.145 0.199 0.521 42 F N 1.031 120.985 119.950 0.006 0.000 2.651 42 F HA -0.076 nan 4.527 nan 0.000 0.347 42 F C -0.674 175.122 175.800 -0.006 0.000 1.284 42 F CA -0.548 57.448 58.000 -0.008 0.000 1.175 42 F CB -1.914 37.078 39.000 -0.014 0.000 1.542 42 F HN -0.379 7.796 8.300 -0.140 0.041 0.661 43 S N 3.683 119.470 115.700 0.145 0.000 2.552 43 S HA 0.136 nan 4.470 nan 0.000 0.271 43 S C -1.099 173.541 174.600 0.068 0.000 1.168 43 S CA -0.097 58.155 58.200 0.087 0.000 1.026 43 S CB 1.637 64.866 63.200 0.049 0.000 1.120 43 S HN -0.168 8.170 8.310 0.115 0.041 0.514 44 D N -0.989 119.434 120.400 0.038 0.000 3.685 44 D HA -0.306 nan 4.640 nan 0.000 0.152 44 D C -0.495 175.796 176.300 -0.016 0.000 0.966 44 D CA 2.262 56.270 54.000 0.014 0.000 1.085 44 D CB -0.732 40.076 40.800 0.014 0.000 0.521 44 D HN 0.427 8.820 8.370 0.038 0.000 0.543 45 G N -1.604 107.162 108.800 -0.056 0.000 5.077 45 G HA2 0.305 nan 3.960 nan 0.000 0.230 45 G HA3 0.305 nan 3.960 nan 0.000 0.230 45 G C 0.351 175.125 174.900 -0.210 0.000 0.924 45 G CA -0.100 44.917 45.100 -0.138 0.000 0.770 45 G HN 0.137 8.400 8.290 -0.045 0.000 0.512 46 Q N 1.076 120.771 119.800 -0.176 0.000 2.364 46 Q HA -0.364 nan 4.340 nan 0.000 0.209 46 Q C 1.504 177.281 176.000 -0.371 0.000 0.977 46 Q CA 3.053 58.716 55.803 -0.234 0.000 0.885 46 Q CB -0.416 28.200 28.738 -0.203 0.000 0.941 46 Q HN -0.653 7.557 8.270 -0.099 0.000 0.464 47 E N 0.029 119.949 120.200 -0.467 0.000 2.265 47 E HA -0.277 nan 4.350 nan 0.000 0.196 47 E C 0.986 177.169 176.600 -0.694 0.000 0.996 47 E CA 2.326 58.382 56.400 -0.573 0.000 0.832 47 E CB -1.350 27.755 29.700 -0.990 0.000 0.756 47 E HN 0.207 8.253 8.360 -0.433 0.055 0.491 48 A N -0.955 121.407 122.820 -0.764 0.000 2.238 48 A HA -0.063 nan 4.320 nan 0.000 0.208 48 A C -0.069 177.380 177.584 -0.225 0.000 1.177 48 A CA 0.550 52.164 52.037 -0.704 0.000 0.804 48 A CB 0.104 18.820 19.000 -0.474 0.000 0.823 48 A HN -0.558 7.196 8.150 -0.603 0.034 0.482 49 R N -1.641 118.744 120.500 -0.192 0.000 2.644 49 R HA 0.419 nan 4.340 nan 0.000 0.271 49 R C -2.394 173.832 176.300 -0.123 0.000 1.687 49 R CA -3.143 52.895 56.100 -0.104 0.000 1.655 49 R CB -0.119 30.115 30.300 -0.110 0.000 1.285 49 R HN -0.328 7.572 8.270 -0.271 0.207 0.643 50 P HA -0.239 nan 4.420 nan 0.000 0.218 50 P C 0.735 177.927 177.300 -0.179 0.000 1.148 50 P CA 2.598 65.602 63.100 -0.159 0.000 0.822 50 P CB 0.035 31.664 31.700 -0.119 0.000 0.784 51 E N -2.148 117.991 120.200 -0.101 0.000 2.110 51 E HA -0.300 nan 4.350 nan 0.000 0.193 51 E C 0.759 177.297 176.600 -0.103 0.000 0.988 51 E CA 2.572 58.916 56.400 -0.095 0.000 0.804 51 E CB -1.813 27.860 29.700 -0.045 0.000 0.745 51 E HN 0.519 8.820 8.360 -0.052 0.028 0.458 52 E N -0.151 119.986 120.200 -0.104 0.000 2.152 52 E HA -0.142 nan 4.350 nan 0.000 0.192 52 E C 1.362 177.894 176.600 -0.113 0.000 0.983 52 E CA 1.436 57.784 56.400 -0.087 0.000 0.818 52 E CB 0.115 29.764 29.700 -0.084 0.000 0.758 52 E HN -0.544 7.633 8.360 -0.108 0.118 0.467 53 I N -2.871 117.559 120.570 -0.233 0.000 2.315 53 I HA -0.326 nan 4.170 nan 0.000 0.248 53 I C 0.558 176.604 176.117 -0.119 0.000 1.117 53 I CA 2.105 63.203 61.300 -0.336 0.000 1.404 53 I CB 0.793 38.424 38.000 -0.616 0.000 1.071 53 I HN -0.629 7.323 8.210 -0.252 0.106 0.419 54 G N -2.128 106.579 108.800 -0.155 0.000 3.299 54 G HA2 -0.313 nan 3.960 nan 0.000 0.251 54 G HA3 -0.313 nan 3.960 nan 0.000 0.251 54 G C -2.203 172.508 174.900 -0.316 0.000 1.741 54 G CA -0.080 44.956 45.100 -0.107 0.000 1.151 54 G HN -0.230 7.932 8.290 -0.213 0.000 0.561 55 W N 2.030 123.219 121.300 -0.185 0.000 2.478 55 W HA 0.551 nan 4.660 nan 0.000 0.318 55 W C -0.249 176.051 176.519 -0.364 0.000 1.062 55 W CA -1.137 56.037 57.345 -0.285 0.000 1.210 55 W CB 1.279 30.615 29.460 -0.206 0.000 1.325 55 W HN -0.364 7.960 8.180 0.239 0.000 0.496 56 L N 2.102 123.003 121.223 -0.537 0.000 2.322 56 L HA 0.386 nan 4.340 nan 0.000 0.269 56 L C -1.983 174.508 176.870 -0.632 0.000 1.012 56 L CA -1.714 52.731 54.840 -0.659 0.000 0.815 56 L CB 3.273 44.696 42.059 -1.059 0.000 1.295 56 L HN 0.517 8.258 8.230 -0.815 0.000 0.438 57 N N 0.168 118.723 118.700 -0.242 0.000 2.354 57 N HA 0.559 nan 4.740 nan 0.000 0.287 57 N C -1.117 174.499 175.510 0.177 0.000 1.016 57 N CA -0.542 52.506 53.050 -0.003 0.000 0.871 57 N CB 2.660 41.181 38.487 0.057 0.000 1.299 57 N HN 0.274 8.566 8.380 -0.146 0.000 0.482 58 G N 2.666 111.695 108.800 0.381 0.000 2.619 58 G HA2 0.340 nan 3.960 nan 0.000 0.305 58 G HA3 0.340 nan 3.960 nan 0.000 0.305 58 G C -3.625 171.507 174.900 0.387 0.000 1.330 58 G CA 0.427 45.788 45.100 0.434 0.000 0.789 58 G HN 0.351 8.891 8.290 0.416 0.000 0.487 59 Y N -0.429 119.986 120.300 0.192 0.000 2.342 59 Y HA 0.408 nan 4.550 nan 0.000 0.338 59 Y C -1.821 174.122 175.900 0.071 0.000 0.965 59 Y CA -2.689 55.481 58.100 0.118 0.000 1.159 59 Y CB 2.100 40.615 38.460 0.092 0.000 1.157 59 Y HN 0.328 8.854 8.280 0.410 0.000 0.486 60 N N 9.144 127.566 118.700 -0.463 0.000 2.402 60 N HA -0.073 nan 4.740 nan 0.000 0.259 60 N C 0.835 175.924 175.510 -0.702 0.000 1.167 60 N CA 0.083 52.873 53.050 -0.434 0.000 0.949 60 N CB 0.083 38.412 38.487 -0.263 0.000 1.212 60 N HN 0.802 8.885 8.380 -0.328 0.100 0.493 61 E N 6.846 126.782 120.200 -0.441 0.000 2.118 61 E HA -0.303 nan 4.350 nan 0.000 0.195 61 E C 1.376 177.880 176.600 -0.160 0.000 0.992 61 E CA 2.890 59.148 56.400 -0.235 0.000 0.804 61 E CB -0.375 29.317 29.700 -0.014 0.000 0.741 61 E HN 0.500 8.706 8.360 -0.257 0.000 0.458 62 T N -1.952 112.518 114.554 -0.141 0.000 2.985 62 T HA -0.012 nan 4.350 nan 0.000 0.266 62 T C 1.123 175.777 174.700 -0.078 0.000 1.076 62 T CA 2.415 64.468 62.100 -0.080 0.000 1.135 62 T CB 0.102 68.940 68.868 -0.050 0.000 0.890 62 T HN -0.191 8.078 8.240 -0.157 -0.123 0.480 63 T N -3.972 110.515 114.554 -0.112 0.000 2.985 63 T HA 0.312 nan 4.350 nan 0.000 0.254 63 T C 1.634 176.286 174.700 -0.080 0.000 1.021 63 T CA -0.769 61.292 62.100 -0.065 0.000 0.957 63 T CB 1.235 70.105 68.868 0.003 0.000 1.047 63 T HN -0.585 7.626 8.240 -0.176 -0.077 0.511 64 G N 3.101 111.774 108.800 -0.212 0.000 2.148 64 G HA2 -0.343 nan 3.960 nan 0.000 0.254 64 G HA3 -0.343 nan 3.960 nan 0.000 0.254 64 G C -0.201 174.702 174.900 0.006 0.000 0.981 64 G CA 0.572 45.610 45.100 -0.103 0.000 0.670 64 G HN 0.399 8.377 8.290 -0.358 0.097 0.528 65 E N 0.620 120.756 120.200 -0.106 0.000 2.214 65 E HA 0.270 nan 4.350 nan 0.000 0.274 65 E C -1.233 175.408 176.600 0.068 0.000 0.977 65 E CA -1.553 54.867 56.400 0.033 0.000 0.827 65 E CB 2.070 31.790 29.700 0.033 0.000 1.130 65 E HN -0.683 7.506 8.360 -0.210 0.045 0.394 66 R N 0.389 120.998 120.500 0.182 0.000 2.637 66 R HA 0.717 nan 4.340 nan 0.000 0.291 66 R C -0.433 175.978 176.300 0.185 0.000 0.963 66 R CA -0.818 55.422 56.100 0.234 0.000 0.901 66 R CB 2.902 33.357 30.300 0.260 0.000 1.160 66 R HN 0.333 8.701 8.270 0.164 0.000 0.457 67 G N 2.306 111.237 108.800 0.218 0.000 2.327 67 G HA2 0.025 nan 3.960 nan 0.000 0.291 67 G HA3 0.025 nan 3.960 nan 0.000 0.291 67 G C -2.964 172.092 174.900 0.260 0.000 1.290 67 G CA 0.563 45.785 45.100 0.203 0.000 0.857 67 G HN 0.700 9.148 8.290 0.262 0.000 0.520 68 D N 1.141 121.673 120.400 0.220 0.000 2.255 68 D HA 0.928 nan 4.640 nan 0.000 0.249 68 D C -0.958 175.553 176.300 0.351 0.000 1.078 68 D CA -0.087 54.040 54.000 0.212 0.000 0.896 68 D CB 1.200 42.110 40.800 0.184 0.000 1.194 68 D HN 0.048 8.420 8.370 0.187 0.110 0.429 69 F N -3.066 116.959 119.950 0.125 0.000 2.619 69 F HA 0.568 nan 4.527 nan 0.000 0.308 69 F C -3.175 172.263 175.800 -0.605 0.000 1.097 69 F CA -3.160 54.724 58.000 -0.193 0.000 0.953 69 F CB 2.276 41.178 39.000 -0.164 0.000 1.287 69 F HN 0.518 8.584 8.300 -0.389 0.000 0.446 70 P HA 0.093 nan 4.420 nan 0.000 0.276 70 P C 0.437 177.377 177.300 -0.601 0.000 1.235 70 P CA -0.734 61.523 63.100 -1.405 0.000 0.772 70 P CB 0.320 31.015 31.700 -1.674 0.000 0.871 71 G N 2.894 111.339 108.800 -0.593 0.000 2.509 71 G HA2 -0.267 nan 3.960 nan 0.000 0.218 71 G HA3 -0.267 nan 3.960 nan 0.000 0.218 71 G C 1.013 175.836 174.900 -0.129 0.000 1.124 71 G CA 1.672 46.584 45.100 -0.314 0.000 0.776 71 G HN 0.792 8.589 8.290 -0.821 0.000 0.547 72 T N -3.344 111.144 114.554 -0.111 0.000 3.118 72 T HA -0.037 nan 4.350 nan 0.000 0.260 72 T C 0.434 175.218 174.700 0.139 0.000 1.139 72 T CA 1.708 63.813 62.100 0.009 0.000 1.085 72 T CB -1.150 67.709 68.868 -0.016 0.000 0.934 72 T HN 0.069 8.131 8.240 -0.240 0.034 0.518 73 Y N 0.406 120.667 120.300 -0.065 0.000 2.458 73 Y HA 0.202 nan 4.550 nan 0.000 0.256 73 Y C -1.497 174.494 175.900 0.152 0.000 1.159 73 Y CA -0.746 57.425 58.100 0.119 0.000 1.261 73 Y CB 0.400 38.866 38.460 0.010 0.000 1.119 73 Y HN -0.474 7.767 8.280 0.225 0.174 0.524 74 V N -7.280 112.770 119.914 0.228 0.000 3.141 74 V HA 0.779 nan 4.120 nan 0.000 0.312 74 V C -1.895 174.320 176.094 0.203 0.000 1.157 74 V CA -3.749 58.664 62.300 0.189 0.000 1.041 74 V CB 3.405 35.352 31.823 0.207 0.000 1.071 74 V HN -0.888 7.359 8.190 0.186 0.055 0.441 75 E N -0.178 120.150 120.200 0.214 0.000 2.266 75 E HA 0.394 nan 4.350 nan 0.000 0.268 75 E C -1.812 174.951 176.600 0.271 0.000 0.879 75 E CA -2.050 54.476 56.400 0.210 0.000 0.762 75 E CB 3.870 33.626 29.700 0.094 0.000 1.199 75 E HN 0.341 8.811 8.360 0.184 0.000 0.422 76 Y N 5.272 125.637 120.300 0.109 0.000 2.436 76 Y HA -0.048 nan 4.550 nan 0.000 0.336 76 Y C -0.512 175.306 175.900 -0.137 0.000 1.049 76 Y CA 0.096 58.108 58.100 -0.148 0.000 1.294 76 Y CB 0.290 38.677 38.460 -0.122 0.000 1.179 76 Y HN 0.288 8.777 8.280 0.349 0.000 0.520 77 I N 3.358 123.526 120.570 -0.670 0.000 4.018 77 I HA 0.520 nan 4.170 nan 0.000 0.337 77 I C -0.350 175.342 176.117 -0.708 0.000 1.327 77 I CA -0.202 60.788 61.300 -0.517 0.000 1.100 77 I CB 1.217 39.058 38.000 -0.266 0.000 1.025 77 I HN 0.662 8.323 8.210 -0.733 0.110 0.396 78 G N 0.766 108.740 108.800 -1.376 0.000 2.343 78 G HA2 -0.244 nan 3.960 nan 0.000 0.465 78 G HA3 -0.244 nan 3.960 nan 0.000 0.465 78 G C -2.581 172.118 174.900 -0.336 0.000 1.282 78 G CA -0.637 43.959 45.100 -0.839 0.000 0.996 78 G HN -0.896 6.094 8.290 -2.167 0.000 0.521 79 R N -0.613 119.873 120.500 -0.024 0.000 2.500 79 R HA 0.571 nan 4.340 nan 0.000 0.275 79 R C -1.122 175.164 176.300 -0.023 0.000 1.051 79 R CA -0.146 55.993 56.100 0.065 0.000 1.088 79 R CB 1.169 31.540 30.300 0.118 0.000 1.063 79 R HN 0.226 8.487 8.270 -0.014 0.000 0.511 80 K N 3.369 123.745 120.400 -0.039 0.000 2.507 80 K HA 0.207 nan 4.320 nan 0.000 0.251 80 K C -1.551 175.024 176.600 -0.042 0.000 0.943 80 K CA -0.883 55.382 56.287 -0.036 0.000 0.794 80 K CB 2.940 35.425 32.500 -0.024 0.000 1.188 80 K HN 0.669 8.882 8.250 -0.063 0.000 0.428 81 K N 5.464 125.846 120.400 -0.030 0.000 2.312 81 K HA 0.123 nan 4.320 nan 0.000 0.287 81 K C -0.266 176.320 176.600 -0.023 0.000 1.062 81 K CA -1.092 55.177 56.287 -0.029 0.000 0.934 81 K CB -0.220 32.269 32.500 -0.019 0.000 1.027 81 K HN 0.341 8.577 8.250 -0.023 0.000 0.478 82 I N 4.528 125.081 120.570 -0.028 0.000 2.428 82 I HA 0.042 nan 4.170 nan 0.000 0.289 82 I C -0.225 175.880 176.117 -0.020 0.000 1.019 82 I CA -0.772 60.514 61.300 -0.022 0.000 1.351 82 I CB -0.198 37.785 38.000 -0.027 0.000 1.412 82 I HN 0.526 8.605 8.210 -0.036 0.109 0.513 83 S N 7.417 123.107 115.700 -0.017 0.000 2.568 83 S HA 0.413 nan 4.470 nan 0.000 0.293 83 S C -2.292 172.299 174.600 -0.016 0.000 1.089 83 S CA -2.061 56.130 58.200 -0.015 0.000 0.945 83 S CB 0.956 64.150 63.200 -0.011 0.000 1.077 83 S HN 0.007 8.307 8.310 -0.016 0.000 0.485 84 P HA 0.365 nan 4.420 nan 0.000 0.271 84 P C -2.204 175.088 177.300 -0.013 0.000 1.233 84 P CA -0.517 62.574 63.100 -0.015 0.000 0.789 84 P CB -0.620 31.073 31.700 -0.012 0.000 0.951 85 P HA 0.000 nan 4.420 nan 0.000 0.216 85 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 85 P CB 0.000 31.692 31.700 -0.013 0.000 0.726