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 3n1t_1_E DATA FIRST_RESID 4 DATA SEQUENCE ETIFSKIIRR EIPSDIVYQD DLVTAFRDIS PQAPTHILII PNILIPTVND DATA SEQUENCE VSAEHEQALG RMITVAAKIA EQEGIAEDGY RLIMNTNRHG GQEVYHIAMH DATA SEQUENCE LLGGRPLGPM LA 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.636 176.600 0.059 0.000 1.382 4 E CA 0.000 56.441 56.400 0.068 0.000 0.976 4 E CB 0.000 29.739 29.700 0.065 0.000 0.812 5 T N -1.158 113.442 114.554 0.077 0.000 2.937 5 T HA 0.650 5.000 4.350 0.000 0.000 0.283 5 T C 1.283 176.002 174.700 0.032 0.000 1.012 5 T CA -0.148 61.955 62.100 0.004 0.000 0.997 5 T CB 1.172 69.964 68.868 -0.127 0.000 1.136 5 T HN 1.013 nan 8.240 nan 0.000 0.551 6 I N -0.047 120.524 120.570 0.002 0.000 2.502 6 I HA -0.153 4.017 4.170 0.000 0.000 0.258 6 I C 1.330 177.546 176.117 0.165 0.000 1.172 6 I CA 1.587 62.923 61.300 0.060 0.000 1.430 6 I CB -0.387 37.644 38.000 0.052 0.000 1.086 6 I HN 0.555 nan 8.210 nan 0.000 0.440 7 F N 1.122 121.020 119.950 -0.087 0.000 2.202 7 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 7 F C 2.864 178.581 175.800 -0.139 0.000 1.082 7 F CA 1.135 59.032 58.000 -0.171 0.000 1.313 7 F CB -1.487 37.343 39.000 -0.282 0.000 1.024 7 F HN 0.089 nan 8.300 nan 0.000 0.495 8 S N -0.243 115.555 115.700 0.164 0.000 2.368 8 S HA -0.181 4.289 4.470 0.000 0.000 0.225 8 S C 2.015 176.645 174.600 0.049 0.000 1.030 8 S CA 1.141 59.417 58.200 0.126 0.000 0.999 8 S CB -0.202 63.079 63.200 0.136 0.000 0.844 8 S HN 0.359 nan 8.310 nan 0.000 0.459 9 K N 0.518 120.933 120.400 0.024 0.000 2.148 9 K HA 0.062 4.383 4.320 0.000 0.000 0.204 9 K C 1.914 178.476 176.600 -0.064 0.000 1.050 9 K CA 0.845 57.124 56.287 -0.014 0.000 0.942 9 K CB -0.262 32.229 32.500 -0.016 0.000 0.724 9 K HN 0.350 nan 8.250 nan 0.000 0.446 10 I N 0.944 121.442 120.570 -0.121 0.000 2.202 10 I HA -0.286 3.884 4.170 0.000 0.000 0.242 10 I C 2.159 178.178 176.117 -0.162 0.000 1.091 10 I CA 1.264 62.417 61.300 -0.246 0.000 1.368 10 I CB -0.262 37.377 38.000 -0.603 0.000 1.058 10 I HN 0.065 nan 8.210 nan 0.000 0.410 11 I N 0.394 120.907 120.570 -0.095 0.000 2.208 11 I HA -0.290 3.880 4.170 0.000 0.000 0.245 11 I C 2.238 178.347 176.117 -0.014 0.000 1.097 11 I CA 1.577 62.863 61.300 -0.023 0.000 1.363 11 I CB -0.344 37.681 38.000 0.041 0.000 1.051 11 I HN 0.128 nan 8.210 nan 0.000 0.413 12 R N 0.747 121.241 120.500 -0.010 0.000 2.320 12 R HA 0.152 4.492 4.340 0.000 0.000 0.211 12 R C 0.022 176.309 176.300 -0.022 0.000 0.931 12 R CA -0.064 56.033 56.100 -0.005 0.000 1.071 12 R CB 0.069 30.373 30.300 0.007 0.000 1.025 12 R HN 0.254 nan 8.270 nan 0.000 0.495 13 R N 0.158 120.633 120.500 -0.042 0.000 3.416 13 R HA -0.233 4.108 4.340 0.000 0.000 0.263 13 R C 0.406 176.682 176.300 -0.040 0.000 1.053 13 R CA 0.819 56.889 56.100 -0.050 0.000 0.705 13 R CB -1.672 28.603 30.300 -0.042 0.000 1.124 13 R HN 0.430 nan 8.270 nan 0.000 0.444 14 E N 0.968 121.146 120.200 -0.037 0.000 2.442 14 E HA 0.015 4.365 4.350 0.000 0.000 0.195 14 E C 0.814 177.394 176.600 -0.032 0.000 1.030 14 E CA 0.648 57.032 56.400 -0.027 0.000 0.869 14 E CB 0.280 29.970 29.700 -0.016 0.000 0.857 14 E HN 0.578 nan 8.360 nan 0.000 0.505 15 I N -2.374 118.167 120.570 -0.048 0.000 2.934 15 I HA 0.518 4.688 4.170 0.000 0.000 0.306 15 I C -2.672 173.409 176.117 -0.060 0.000 1.110 15 I CA -3.092 58.179 61.300 -0.049 0.000 1.019 15 I CB 1.548 39.516 38.000 -0.053 0.000 1.227 15 I HN -0.323 nan 8.210 nan 0.000 0.434 16 P HA 0.178 nan 4.420 nan 0.000 0.265 16 P C -0.963 176.293 177.300 -0.074 0.000 1.193 16 P CA 0.266 63.336 63.100 -0.052 0.000 0.765 16 P CB 0.558 32.235 31.700 -0.038 0.000 0.823 17 S N 0.492 116.146 115.700 -0.077 0.000 2.578 17 S HA 0.446 4.916 4.470 0.000 0.000 0.272 17 S C -1.771 172.787 174.600 -0.070 0.000 1.145 17 S CA -0.971 57.167 58.200 -0.103 0.000 0.835 17 S CB 1.443 64.536 63.200 -0.177 0.000 1.104 17 S HN 0.330 nan 8.310 nan 0.000 0.458 18 D N 1.140 121.507 120.400 -0.055 0.000 2.461 18 D HA 0.470 5.110 4.640 0.000 0.000 0.240 18 D C -0.819 175.484 176.300 0.005 0.000 1.094 18 D CA -0.437 53.551 54.000 -0.021 0.000 0.868 18 D CB 0.500 41.297 40.800 -0.005 0.000 1.062 18 D HN 0.463 nan 8.370 nan 0.000 0.530 19 I N 4.782 125.354 120.570 0.003 0.000 2.371 19 I HA 0.028 4.199 4.170 0.000 0.000 0.290 19 I C 1.795 177.946 176.117 0.056 0.000 1.028 19 I CA -0.346 60.982 61.300 0.046 0.000 1.345 19 I CB 1.268 39.278 38.000 0.017 0.000 1.407 19 I HN 0.376 nan 8.210 nan 0.000 0.501 20 V N 6.393 126.361 119.914 0.090 0.000 2.788 20 V HA 0.066 4.186 4.120 0.000 0.000 0.251 20 V C 0.011 176.188 176.094 0.138 0.000 1.068 20 V CA 0.927 63.276 62.300 0.081 0.000 1.090 20 V CB -0.504 31.351 31.823 0.053 0.000 0.710 20 V HN 0.689 nan 8.190 nan 0.000 0.467 21 Y N 0.150 120.447 120.300 -0.005 0.000 2.521 21 Y HA 0.623 5.173 4.550 0.000 0.000 0.332 21 Y C -0.986 174.914 175.900 0.000 0.000 1.121 21 Y CA -0.931 57.162 58.100 -0.011 0.000 1.037 21 Y CB 1.513 39.957 38.460 -0.027 0.000 1.330 21 Y HN 0.335 nan 8.280 nan 0.000 0.452 22 Q N 4.469 124.020 119.800 -0.416 0.000 2.295 22 Q HA 0.448 4.788 4.340 0.000 0.000 0.268 22 Q C -2.014 173.729 176.000 -0.429 0.000 1.010 22 Q CA -0.638 55.028 55.803 -0.228 0.000 0.856 22 Q CB 2.082 30.763 28.738 -0.095 0.000 1.349 22 Q HN 0.821 nan 8.270 nan 0.000 0.412 23 D N 0.833 121.153 120.400 -0.133 0.000 2.846 23 D HA 0.257 4.897 4.640 0.000 0.000 0.273 23 D C 0.010 176.319 176.300 0.015 0.000 1.145 23 D CA -0.289 53.668 54.000 -0.071 0.000 1.091 23 D CB 0.271 41.093 40.800 0.035 0.000 1.364 23 D HN 0.376 nan 8.370 nan 0.000 0.613 24 D N -0.963 119.457 120.400 0.032 0.000 2.218 24 D HA -0.017 4.623 4.640 0.000 0.000 0.204 24 D C 1.610 177.948 176.300 0.063 0.000 0.976 24 D CA 1.004 55.028 54.000 0.039 0.000 0.853 24 D CB 0.193 41.015 40.800 0.037 0.000 0.939 24 D HN 0.309 nan 8.370 nan 0.000 0.481 25 L N -0.827 120.449 121.223 0.088 0.000 2.537 25 L HA 0.192 4.532 4.340 0.000 0.000 0.224 25 L C 0.335 177.272 176.870 0.112 0.000 1.065 25 L CA 0.090 54.988 54.840 0.096 0.000 0.860 25 L CB 1.184 43.297 42.059 0.091 0.000 1.086 25 L HN -0.237 nan 8.230 nan 0.000 0.482 26 V N -0.796 119.201 119.914 0.137 0.000 3.049 26 V HA 0.456 4.576 4.120 0.000 0.000 0.309 26 V C -0.908 175.293 176.094 0.177 0.000 1.148 26 V CA -0.404 61.982 62.300 0.143 0.000 0.990 26 V CB 2.589 34.485 31.823 0.122 0.000 1.039 26 V HN 0.005 nan 8.190 nan 0.000 0.430 27 T N 2.948 117.584 114.554 0.137 0.000 2.886 27 T HA 0.821 5.171 4.350 0.000 0.000 0.292 27 T C -0.617 174.144 174.700 0.102 0.000 1.012 27 T CA -0.300 61.891 62.100 0.151 0.000 0.982 27 T CB 1.737 70.684 68.868 0.131 0.000 1.018 27 T HN 1.023 nan 8.240 nan 0.000 0.451 28 A N 2.943 125.842 122.820 0.131 0.000 2.386 28 A HA 1.006 5.326 4.320 0.000 0.000 0.311 28 A C -1.183 176.441 177.584 0.066 0.000 1.068 28 A CA -0.862 51.146 52.037 -0.048 0.000 0.743 28 A CB 0.831 19.807 19.000 -0.041 0.000 1.258 28 A HN 0.883 nan 8.150 nan 0.000 0.429 29 F N -0.957 118.910 119.950 -0.138 0.000 2.719 29 F HA 0.671 5.198 4.527 0.000 0.000 0.309 29 F C -0.376 175.338 175.800 -0.144 0.000 1.138 29 F CA -1.219 56.699 58.000 -0.137 0.000 0.943 29 F CB 1.048 39.944 39.000 -0.174 0.000 1.304 29 F HN 0.575 nan 8.300 nan 0.000 0.445 30 R N 1.396 121.946 120.500 0.084 0.000 2.643 30 R HA 0.123 4.463 4.340 0.000 0.000 0.270 30 R C -0.464 175.827 176.300 -0.015 0.000 1.061 30 R CA -0.493 55.602 56.100 -0.008 0.000 1.107 30 R CB 0.447 30.759 30.300 0.019 0.000 0.999 30 R HN 0.723 nan 8.270 nan 0.000 0.460 31 D N 2.133 122.427 120.400 -0.178 0.000 2.382 31 D HA -0.048 4.592 4.640 0.000 0.000 0.245 31 D C 1.009 177.256 176.300 -0.088 0.000 1.120 31 D CA 0.076 53.929 54.000 -0.245 0.000 0.890 31 D CB 0.995 41.342 40.800 -0.755 0.000 1.201 31 D HN 0.482 nan 8.370 nan 0.000 0.433 32 I N 2.196 122.761 120.570 -0.009 0.000 2.756 32 I HA -0.169 4.001 4.170 0.000 0.000 0.262 32 I C 0.854 176.975 176.117 0.007 0.000 1.225 32 I CA 0.894 62.206 61.300 0.020 0.000 1.472 32 I CB 0.240 38.272 38.000 0.053 0.000 1.094 32 I HN 0.101 nan 8.210 nan 0.000 0.454 33 S N 1.202 116.892 115.700 -0.017 0.000 2.235 33 S HA 0.398 4.868 4.470 0.000 0.000 0.152 33 S C -2.525 172.105 174.600 0.049 0.000 1.649 33 S CA -1.330 56.882 58.200 0.021 0.000 1.277 33 S CB 0.205 63.430 63.200 0.041 0.000 1.299 33 S HN -0.031 nan 8.310 nan 0.000 0.388 34 P HA 0.201 nan 4.420 nan 0.000 0.268 34 P C 0.283 177.738 177.300 0.257 0.000 1.204 34 P CA -0.041 63.183 63.100 0.205 0.000 0.768 34 P CB 0.578 32.356 31.700 0.129 0.000 0.842 35 Q N 0.749 120.789 119.800 0.400 0.000 2.319 35 Q HA 0.372 4.712 4.340 0.000 0.000 0.209 35 Q C 0.348 176.364 176.000 0.026 0.000 0.884 35 Q CA 0.241 56.118 55.803 0.123 0.000 0.938 35 Q CB 0.721 29.475 28.738 0.027 0.000 1.098 35 Q HN 0.552 nan 8.270 nan 0.000 0.517 36 A N 0.008 122.854 122.820 0.044 0.000 2.609 36 A HA 0.554 4.874 4.320 0.000 0.000 0.291 36 A C -2.276 175.338 177.584 0.050 0.000 1.096 36 A CA -1.091 50.954 52.037 0.014 0.000 0.684 36 A CB 0.798 19.773 19.000 -0.041 0.000 1.282 36 A HN -0.190 nan 8.150 nan 0.000 0.412 37 P HA -0.052 nan 4.420 nan 0.000 0.216 37 P C 0.481 177.806 177.300 0.042 0.000 1.150 37 P CA 1.591 64.712 63.100 0.036 0.000 0.843 37 P CB 0.146 31.860 31.700 0.023 0.000 0.787 38 T N -0.363 114.213 114.554 0.038 0.000 2.767 38 T HA 0.284 4.635 4.350 0.000 0.000 0.284 38 T C -0.694 174.060 174.700 0.091 0.000 0.973 38 T CA -0.261 61.864 62.100 0.042 0.000 0.996 38 T CB 0.241 69.112 68.868 0.005 0.000 0.927 38 T HN 0.110 nan 8.240 nan 0.000 0.456 39 H N 3.745 122.808 119.070 -0.012 0.000 3.162 39 H HA 0.408 4.964 4.556 0.000 0.000 0.309 39 H C -1.252 174.048 175.328 -0.048 0.000 1.156 39 H CA -0.791 55.254 56.048 -0.004 0.000 1.586 39 H CB 0.324 30.102 29.762 0.028 0.000 1.740 39 H HN 0.342 nan 8.280 nan 0.000 0.525 40 I N 5.855 126.506 120.570 0.136 0.000 2.474 40 I HA 0.238 4.409 4.170 0.000 0.000 0.294 40 I C -0.172 175.833 176.117 -0.187 0.000 1.005 40 I CA -0.738 60.511 61.300 -0.084 0.000 1.113 40 I CB 1.938 39.873 38.000 -0.108 0.000 1.289 40 I HN 0.530 nan 8.210 nan 0.000 0.436 41 L N 6.284 127.211 121.223 -0.493 0.000 2.307 41 L HA 0.532 4.872 4.340 0.000 0.000 0.282 41 L C -0.597 175.883 176.870 -0.650 0.000 1.051 41 L CA -0.682 53.751 54.840 -0.677 0.000 0.804 41 L CB 1.504 42.919 42.059 -1.074 0.000 1.197 41 L HN 0.374 nan 8.230 nan 0.000 0.431 42 I N 4.579 124.896 120.570 -0.422 0.000 2.418 42 I HA 0.445 4.616 4.170 0.000 0.000 0.287 42 I C -0.189 175.806 176.117 -0.203 0.000 1.008 42 I CA -0.183 60.948 61.300 -0.282 0.000 1.104 42 I CB 1.664 39.553 38.000 -0.185 0.000 1.264 42 I HN 0.432 nan 8.210 nan 0.000 0.438 43 I N 4.895 125.379 120.570 -0.144 0.000 2.785 43 I HA 0.780 4.950 4.170 0.000 0.000 0.302 43 I C -2.805 173.373 176.117 0.102 0.000 1.069 43 I CA -2.399 58.895 61.300 -0.010 0.000 1.045 43 I CB 2.734 40.691 38.000 -0.072 0.000 1.236 43 I HN 0.217 nan 8.210 nan 0.000 0.429 44 P HA 0.219 nan 4.420 nan 0.000 0.277 44 P C -0.645 176.810 177.300 0.258 0.000 1.240 44 P CA -0.183 63.026 63.100 0.182 0.000 0.798 44 P CB 0.875 32.650 31.700 0.124 0.000 0.979 45 N N 0.636 119.441 118.700 0.176 0.000 2.409 45 N HA 0.014 4.755 4.740 0.000 0.000 0.179 45 N C 0.810 176.425 175.510 0.176 0.000 1.032 45 N CA 0.452 53.604 53.050 0.170 0.000 0.898 45 N CB -0.281 38.274 38.487 0.113 0.000 0.971 45 N HN 0.493 nan 8.380 nan 0.000 0.441 46 I N 1.688 122.337 120.570 0.132 0.000 2.441 46 I HA 0.062 4.232 4.170 0.000 0.000 0.287 46 I C -0.329 175.764 176.117 -0.041 0.000 1.049 46 I CA -0.767 60.576 61.300 0.072 0.000 1.381 46 I CB 0.794 38.840 38.000 0.077 0.000 1.409 46 I HN -0.137 nan 8.210 nan 0.000 0.523 47 L N 9.223 130.386 121.223 -0.099 0.000 2.477 47 L HA 0.273 4.613 4.340 0.000 0.000 0.272 47 L C -0.843 175.845 176.870 -0.303 0.000 1.157 47 L CA 0.866 55.486 54.840 -0.366 0.000 0.889 47 L CB -0.038 41.928 42.059 -0.155 0.000 1.158 47 L HN 0.430 nan 8.230 nan 0.000 0.473 48 I N 7.902 128.221 120.570 -0.419 0.000 2.448 48 I HA 0.286 4.456 4.170 0.000 0.000 0.281 48 I C -1.772 174.237 176.117 -0.179 0.000 1.027 48 I CA -1.524 59.616 61.300 -0.267 0.000 1.111 48 I CB 1.715 39.522 38.000 -0.322 0.000 1.236 48 I HN 0.500 nan 8.210 nan 0.000 0.452 49 P HA -0.069 nan 4.420 nan 0.000 0.216 49 P C 0.281 177.656 177.300 0.124 0.000 1.153 49 P CA 1.191 64.317 63.100 0.043 0.000 0.844 49 P CB 0.197 31.932 31.700 0.059 0.000 0.787 50 T N -6.086 108.517 114.554 0.081 0.000 2.883 50 T HA 0.307 4.657 4.350 0.000 0.000 0.296 50 T C 0.836 175.555 174.700 0.032 0.000 1.117 50 T CA -0.752 61.402 62.100 0.090 0.000 1.006 50 T CB 1.118 70.068 68.868 0.136 0.000 1.191 50 T HN -0.310 nan 8.240 nan 0.000 0.508 51 V N 1.889 121.825 119.914 0.036 0.000 2.568 51 V HA -0.170 3.950 4.120 0.000 0.000 0.253 51 V C 2.381 178.491 176.094 0.026 0.000 1.072 51 V CA 2.254 64.568 62.300 0.023 0.000 1.084 51 V CB -1.398 30.446 31.823 0.035 0.000 0.676 51 V HN 0.892 nan 8.190 nan 0.000 0.469 52 N N 0.255 118.976 118.700 0.034 0.000 2.443 52 N HA -0.152 4.588 4.740 0.000 0.000 0.184 52 N C 1.028 176.555 175.510 0.028 0.000 1.037 52 N CA 1.147 54.215 53.050 0.031 0.000 0.896 52 N CB -0.093 38.412 38.487 0.030 0.000 0.959 52 N HN 0.526 nan 8.380 nan 0.000 0.442 53 D N 0.584 120.994 120.400 0.017 0.000 2.339 53 D HA 0.000 4.640 4.640 0.000 0.000 0.217 53 D C 0.499 176.815 176.300 0.027 0.000 1.050 53 D CA 0.137 54.146 54.000 0.015 0.000 0.856 53 D CB 0.168 40.961 40.800 -0.012 0.000 0.922 53 D HN 0.139 nan 8.370 nan 0.000 0.518 54 V N -1.455 118.478 119.914 0.031 0.000 2.881 54 V HA 0.542 4.662 4.120 0.000 0.000 0.303 54 V C 0.405 176.651 176.094 0.254 0.000 1.070 54 V CA -0.322 62.055 62.300 0.127 0.000 1.074 54 V CB 1.593 33.461 31.823 0.075 0.000 1.012 54 V HN -0.153 nan 8.190 nan 0.000 0.482 55 S N 1.293 117.258 115.700 0.442 0.000 2.685 55 S HA 0.765 5.235 4.470 0.000 0.000 0.282 55 S C 1.120 175.740 174.600 0.033 0.000 1.159 55 S CA -0.117 58.161 58.200 0.132 0.000 0.833 55 S CB 1.615 64.827 63.200 0.019 0.000 1.151 55 S HN 1.425 nan 8.310 nan 0.000 0.485 56 A N 1.236 124.046 122.820 -0.016 0.000 1.958 56 A HA -0.216 4.104 4.320 0.000 0.000 0.221 56 A C 1.744 179.283 177.584 -0.074 0.000 1.178 56 A CA 2.419 54.439 52.037 -0.027 0.000 0.642 56 A CB -1.022 17.963 19.000 -0.025 0.000 0.816 56 A HN 0.914 nan 8.150 nan 0.000 0.453 57 E N -1.270 118.817 120.200 -0.187 0.000 2.338 57 E HA -0.216 4.134 4.350 0.000 0.000 0.197 57 E C 1.150 177.611 176.600 -0.232 0.000 1.007 57 E CA 1.199 57.462 56.400 -0.228 0.000 0.849 57 E CB -0.462 29.068 29.700 -0.283 0.000 0.774 57 E HN 0.788 nan 8.360 nan 0.000 0.506 58 H N 0.576 119.655 119.070 0.015 0.000 2.553 58 H HA 0.162 4.718 4.556 0.000 0.000 0.265 58 H C 1.144 176.485 175.328 0.021 0.000 0.964 58 H CA 0.538 56.597 56.048 0.019 0.000 1.156 58 H CB 0.313 30.086 29.762 0.018 0.000 1.411 58 H HN 0.384 nan 8.280 nan 0.000 0.558 59 E N 1.121 121.377 120.200 0.093 0.000 2.110 59 E HA -0.198 4.152 4.350 0.000 0.000 0.193 59 E C 2.131 178.765 176.600 0.057 0.000 0.988 59 E CA 0.776 57.217 56.400 0.068 0.000 0.804 59 E CB 0.136 29.860 29.700 0.040 0.000 0.745 59 E HN 0.444 nan 8.360 nan 0.000 0.458 60 Q N 0.257 120.086 119.800 0.050 0.000 2.119 60 Q HA -0.159 4.181 4.340 0.000 0.000 0.201 60 Q C 2.095 178.128 176.000 0.055 0.000 0.972 60 Q CA 1.330 57.159 55.803 0.044 0.000 0.847 60 Q CB -0.056 28.704 28.738 0.037 0.000 0.903 60 Q HN 0.246 nan 8.270 nan 0.000 0.433 61 A N 0.610 123.475 122.820 0.075 0.000 1.897 61 A HA -0.101 4.219 4.320 0.000 0.000 0.215 61 A C 2.028 179.651 177.584 0.065 0.000 1.181 61 A CA 0.900 52.984 52.037 0.080 0.000 0.620 61 A CB -0.541 18.524 19.000 0.108 0.000 0.821 61 A HN 0.413 nan 8.150 nan 0.000 0.443 62 L N -0.663 120.602 121.223 0.070 0.000 2.056 62 L HA -0.086 4.254 4.340 0.000 0.000 0.207 62 L C 2.829 179.719 176.870 0.034 0.000 1.078 62 L CA 1.060 55.930 54.840 0.050 0.000 0.749 62 L CB -0.779 41.315 42.059 0.059 0.000 0.901 62 L HN 0.469 nan 8.230 nan 0.000 0.433 63 G N -0.122 108.699 108.800 0.035 0.000 2.421 63 G HA2 -0.317 3.643 3.960 0.000 0.000 0.216 63 G HA3 -0.317 3.643 3.960 0.000 0.000 0.216 63 G C 1.677 176.584 174.900 0.011 0.000 1.171 63 G CA 0.760 45.873 45.100 0.022 0.000 0.775 63 G HN 0.184 nan 8.290 nan 0.000 0.543 64 R N 0.231 120.742 120.500 0.018 0.000 2.117 64 R HA 0.030 4.370 4.340 0.000 0.000 0.243 64 R C 2.570 178.852 176.300 -0.029 0.000 1.143 64 R CA 1.509 57.611 56.100 0.004 0.000 0.968 64 R CB -0.545 29.776 30.300 0.035 0.000 0.863 64 R HN 0.414 nan 8.270 nan 0.000 0.444 65 M N -0.653 118.938 119.600 -0.015 0.000 2.108 65 M HA -0.186 4.294 4.480 0.000 0.000 0.261 65 M C 2.036 178.300 176.300 -0.059 0.000 1.066 65 M CA 1.791 57.067 55.300 -0.041 0.000 1.107 65 M CB -0.270 32.321 32.600 -0.015 0.000 1.356 65 M HN 0.181 nan 8.290 nan 0.000 0.406 66 I N -0.518 120.033 120.570 -0.031 0.000 2.333 66 I HA -0.212 3.958 4.170 0.000 0.000 0.246 66 I C 2.583 178.675 176.117 -0.043 0.000 1.106 66 I CA 1.600 62.888 61.300 -0.020 0.000 1.411 66 I CB -0.614 37.391 38.000 0.007 0.000 1.082 66 I HN 0.415 nan 8.210 nan 0.000 0.420 67 T N -1.419 113.105 114.554 -0.050 0.000 2.821 67 T HA -0.065 4.285 4.350 0.000 0.000 0.267 67 T C 1.848 176.466 174.700 -0.137 0.000 1.046 67 T CA 0.876 62.937 62.100 -0.064 0.000 1.139 67 T CB -0.782 68.061 68.868 -0.040 0.000 0.871 67 T HN 0.109 nan 8.240 nan 0.000 0.454 68 V N 2.197 121.985 119.914 -0.210 0.000 2.358 68 V HA -0.035 4.086 4.120 0.000 0.000 0.246 68 V C 3.266 179.172 176.094 -0.312 0.000 1.047 68 V CA 1.505 63.565 62.300 -0.399 0.000 1.035 68 V CB -1.418 30.066 31.823 -0.565 0.000 0.658 68 V HN 0.673 nan 8.190 nan 0.000 0.452 69 A N 0.055 122.748 122.820 -0.212 0.000 1.940 69 A HA -0.177 4.143 4.320 0.000 0.000 0.219 69 A C 2.406 179.852 177.584 -0.230 0.000 1.176 69 A CA 2.234 54.154 52.037 -0.196 0.000 0.631 69 A CB -0.711 18.219 19.000 -0.117 0.000 0.814 69 A HN 0.580 nan 8.150 nan 0.000 0.446 70 A N -0.263 122.465 122.820 -0.153 0.000 1.898 70 A HA -0.137 4.183 4.320 0.000 0.000 0.216 70 A C 2.126 179.620 177.584 -0.150 0.000 1.181 70 A CA 1.933 53.899 52.037 -0.117 0.000 0.620 70 A CB -0.447 18.546 19.000 -0.012 0.000 0.819 70 A HN 0.572 nan 8.150 nan 0.000 0.442 71 K N -0.220 120.089 120.400 -0.151 0.000 2.057 71 K HA -0.099 4.221 4.320 0.000 0.000 0.207 71 K C 1.752 178.266 176.600 -0.143 0.000 1.049 71 K CA 1.728 57.936 56.287 -0.132 0.000 0.931 71 K CB -0.312 32.097 32.500 -0.151 0.000 0.714 71 K HN 0.501 nan 8.250 nan 0.000 0.440 72 I N 0.847 121.300 120.570 -0.196 0.000 2.353 72 I HA -0.186 3.984 4.170 0.000 0.000 0.248 72 I C 2.470 178.467 176.117 -0.199 0.000 1.119 72 I CA 0.874 62.072 61.300 -0.171 0.000 1.417 72 I CB -0.330 37.562 38.000 -0.180 0.000 1.078 72 I HN 0.246 nan 8.210 nan 0.000 0.421 73 A N 0.513 123.140 122.820 -0.321 0.000 1.908 73 A HA -0.294 4.026 4.320 0.000 0.000 0.218 73 A C 2.321 179.776 177.584 -0.216 0.000 1.181 73 A CA 2.148 53.920 52.037 -0.441 0.000 0.627 73 A CB -0.663 17.738 19.000 -0.998 0.000 0.818 73 A HN 0.508 nan 8.150 nan 0.000 0.445 74 E N -0.451 119.661 120.200 -0.147 0.000 2.051 74 E HA -0.250 4.100 4.350 0.000 0.000 0.192 74 E C 2.189 178.760 176.600 -0.049 0.000 0.991 74 E CA 1.398 57.760 56.400 -0.063 0.000 0.799 74 E CB -0.175 29.500 29.700 -0.041 0.000 0.748 74 E HN 0.770 nan 8.360 nan 0.000 0.449 75 Q N -0.102 119.665 119.800 -0.056 0.000 2.170 75 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 75 Q C 1.851 177.830 176.000 -0.035 0.000 0.976 75 Q CA 0.945 56.728 55.803 -0.034 0.000 0.858 75 Q CB 0.111 28.834 28.738 -0.025 0.000 0.907 75 Q HN 0.237 nan 8.270 nan 0.000 0.433 76 E N -0.602 119.563 120.200 -0.057 0.000 2.482 76 E HA -0.039 4.311 4.350 0.000 0.000 0.196 76 E C 1.019 177.603 176.600 -0.028 0.000 1.047 76 E CA 0.781 57.154 56.400 -0.045 0.000 0.869 76 E CB 0.359 30.019 29.700 -0.067 0.000 0.836 76 E HN 0.530 nan 8.360 nan 0.000 0.520 77 G N 1.727 110.513 108.800 -0.024 0.000 2.143 77 G HA2 -0.297 3.663 3.960 0.000 0.000 0.249 77 G HA3 -0.297 3.663 3.960 0.000 0.000 0.249 77 G C 0.833 175.738 174.900 0.009 0.000 0.981 77 G CA 0.745 45.842 45.100 -0.005 0.000 0.665 77 G HN 0.420 nan 8.290 nan 0.000 0.528 78 I N -2.791 117.781 120.570 0.004 0.000 5.197 78 I HA 0.606 4.776 4.170 0.000 0.000 0.229 78 I C 2.563 178.737 176.117 0.095 0.000 0.946 78 I CA 0.502 61.834 61.300 0.054 0.000 1.629 78 I CB -1.021 37.014 38.000 0.058 0.000 1.444 78 I HN 1.305 nan 8.210 nan 0.000 0.457 79 A N 0.938 123.844 122.820 0.143 0.000 1.353 79 A HA -0.373 3.947 4.320 0.000 0.000 0.256 79 A C 1.943 179.638 177.584 0.185 0.000 2.210 79 A CA 2.717 54.896 52.037 0.237 0.000 1.095 79 A CB -2.078 16.982 19.000 0.100 0.000 1.468 79 A HN 0.793 nan 8.150 nan 0.000 0.721 80 E N -0.886 119.372 120.200 0.097 0.000 2.033 80 E HA -0.088 4.262 4.350 0.000 0.000 0.189 80 E C 1.720 178.344 176.600 0.040 0.000 0.979 80 E CA 1.152 57.585 56.400 0.054 0.000 0.802 80 E CB -0.508 29.212 29.700 0.034 0.000 0.763 80 E HN 0.755 nan 8.360 nan 0.000 0.449 81 D N 0.164 120.593 120.400 0.047 0.000 2.097 81 D HA -0.019 4.621 4.640 0.000 0.000 0.195 81 D C 1.119 177.433 176.300 0.023 0.000 0.989 81 D CA 1.614 55.633 54.000 0.031 0.000 0.827 81 D CB 0.146 40.967 40.800 0.035 0.000 0.966 81 D HN 0.252 nan 8.370 nan 0.000 0.456 82 G N -0.974 107.869 108.800 0.072 0.000 2.355 82 G HA2 0.241 4.201 3.960 0.000 0.000 0.619 82 G HA3 0.241 4.201 3.960 0.000 0.000 0.619 82 G C -1.597 173.379 174.900 0.126 0.000 1.337 82 G CA -0.430 44.671 45.100 0.002 0.000 0.993 82 G HN 0.238 nan 8.290 nan 0.000 0.599 83 Y N -2.750 117.536 120.300 -0.024 0.000 2.741 83 Y HA 0.855 5.405 4.550 0.000 0.000 0.339 83 Y C -0.594 175.287 175.900 -0.032 0.000 1.226 83 Y CA -1.564 56.518 58.100 -0.030 0.000 1.072 83 Y CB 0.771 39.214 38.460 -0.029 0.000 1.331 83 Y HN 0.744 nan 8.280 nan 0.000 0.453 84 R N 1.285 121.872 120.500 0.146 0.000 2.711 84 R HA 0.757 5.097 4.340 0.000 0.000 0.284 84 R C -1.577 174.815 176.300 0.153 0.000 0.968 84 R CA -1.099 55.046 56.100 0.074 0.000 0.924 84 R CB 2.335 32.639 30.300 0.007 0.000 1.162 84 R HN 0.709 nan 8.270 nan 0.000 0.465 85 L N 4.021 125.316 121.223 0.119 0.000 2.313 85 L HA 0.599 4.939 4.340 0.000 0.000 0.283 85 L C -0.426 176.486 176.870 0.071 0.000 1.013 85 L CA -0.547 54.358 54.840 0.107 0.000 0.816 85 L CB 1.364 43.488 42.059 0.108 0.000 1.236 85 L HN 0.433 nan 8.230 nan 0.000 0.419 86 I N 3.688 124.313 120.570 0.093 0.000 2.619 86 I HA 0.472 4.643 4.170 0.000 0.000 0.292 86 I C -0.735 175.472 176.117 0.151 0.000 1.100 86 I CA -0.473 60.870 61.300 0.072 0.000 1.043 86 I CB 2.491 40.487 38.000 -0.007 0.000 1.239 86 I HN 0.568 nan 8.210 nan 0.000 0.420 87 M N 5.458 125.122 119.600 0.107 0.000 2.259 87 M HA 0.442 4.922 4.480 0.000 0.000 0.304 87 M C -1.157 175.195 176.300 0.086 0.000 1.019 87 M CA -0.697 54.683 55.300 0.134 0.000 0.922 87 M CB 2.075 34.730 32.600 0.091 0.000 1.600 87 M HN 0.391 nan 8.290 nan 0.000 0.433 88 N N 1.817 120.575 118.700 0.096 0.000 2.399 88 N HA 0.550 5.290 4.740 0.000 0.000 0.295 88 N C -1.138 174.397 175.510 0.040 0.000 1.048 88 N CA -0.262 52.816 53.050 0.046 0.000 0.886 88 N CB 2.068 40.569 38.487 0.022 0.000 1.185 88 N HN 0.526 nan 8.380 nan 0.000 0.487 89 T N 2.078 116.657 114.554 0.043 0.000 2.879 89 T HA 0.390 4.741 4.350 0.000 0.000 0.290 89 T C -0.090 174.652 174.700 0.070 0.000 0.993 89 T CA -0.527 61.605 62.100 0.052 0.000 0.975 89 T CB 1.024 69.927 68.868 0.058 0.000 0.981 89 T HN 0.502 nan 8.240 nan 0.000 0.439 90 N N 1.630 120.394 118.700 0.107 0.000 5.925 90 N HA -0.216 4.524 4.740 0.000 0.000 0.361 90 N C 1.440 177.016 175.510 0.109 0.000 0.922 90 N CA 1.083 54.222 53.050 0.148 0.000 1.177 90 N CB -0.157 38.390 38.487 0.100 0.000 0.806 90 N HN 0.832 nan 8.380 nan 0.000 0.456 91 R N -0.101 120.458 120.500 0.098 0.000 2.081 91 R HA -0.069 4.271 4.340 0.000 0.000 0.235 91 R C 1.358 177.772 176.300 0.191 0.000 1.131 91 R CA 1.737 57.909 56.100 0.119 0.000 0.960 91 R CB -0.618 29.743 30.300 0.102 0.000 0.856 91 R HN 0.560 nan 8.270 nan 0.000 0.436 92 H N 0.487 119.576 119.070 0.031 0.000 2.456 92 H HA 0.022 4.578 4.556 0.000 0.000 0.296 92 H C 2.062 177.397 175.328 0.011 0.000 1.079 92 H CA 1.333 57.392 56.048 0.018 0.000 1.322 92 H CB -0.378 29.395 29.762 0.017 0.000 1.388 92 H HN 0.548 nan 8.280 nan 0.000 0.538 93 G N -1.508 107.374 108.800 0.137 0.000 2.838 93 G HA2 0.225 4.185 3.960 0.000 0.000 0.210 93 G HA3 0.225 4.185 3.960 0.000 0.000 0.210 93 G C 1.154 176.074 174.900 0.033 0.000 1.153 93 G CA 0.382 45.522 45.100 0.065 0.000 0.778 93 G HN 0.635 nan 8.290 nan 0.000 0.539 94 G N -0.279 108.550 108.800 0.048 0.000 2.176 94 G HA2 -0.297 3.664 3.960 0.000 0.000 0.252 94 G HA3 -0.297 3.664 3.960 0.000 0.000 0.252 94 G C 0.223 175.120 174.900 -0.006 0.000 1.024 94 G CA 0.385 45.499 45.100 0.024 0.000 0.755 94 G HN 0.758 nan 8.290 nan 0.000 0.507 95 Q N -0.082 119.702 119.800 -0.027 0.000 2.244 95 Q HA 0.279 4.619 4.340 0.000 0.000 0.278 95 Q C 1.229 177.089 176.000 -0.233 0.000 1.093 95 Q CA 0.640 56.361 55.803 -0.136 0.000 0.916 95 Q CB 0.233 28.838 28.738 -0.221 0.000 1.159 95 Q HN 0.676 nan 8.270 nan 0.000 0.384 96 E N 2.311 122.399 120.200 -0.188 0.000 2.307 96 E HA 0.073 4.423 4.350 0.000 0.000 0.195 96 E C -0.475 175.972 176.600 -0.255 0.000 0.975 96 E CA 0.186 56.499 56.400 -0.145 0.000 0.878 96 E CB 0.936 30.613 29.700 -0.038 0.000 0.845 96 E HN 0.340 nan 8.360 nan 0.000 0.488 97 V N 1.464 121.159 119.914 -0.364 0.000 2.444 97 V HA 0.157 4.277 4.120 0.000 0.000 0.294 97 V C -1.035 174.793 176.094 -0.443 0.000 1.022 97 V CA -0.626 61.444 62.300 -0.383 0.000 0.850 97 V CB 0.933 32.434 31.823 -0.537 0.000 0.992 97 V HN 0.166 nan 8.190 nan 0.000 0.426 98 Y N 4.169 124.421 120.300 -0.080 0.000 2.930 98 Y HA 0.329 4.879 4.550 0.000 0.000 0.386 98 Y C 0.559 176.476 175.900 0.028 0.000 1.185 98 Y CA 0.126 58.214 58.100 -0.020 0.000 1.922 98 Y CB -0.306 38.139 38.460 -0.026 0.000 2.006 98 Y HN 0.721 nan 8.280 nan 0.000 0.431 99 H N 0.564 119.614 119.070 -0.033 0.000 3.017 99 H HA 0.385 4.941 4.556 0.000 0.000 0.340 99 H C -0.316 175.070 175.328 0.098 0.000 1.014 99 H CA -1.223 54.863 56.048 0.063 0.000 1.341 99 H CB 0.936 30.764 29.762 0.111 0.000 1.739 99 H HN 0.324 nan 8.280 nan 0.000 0.506 100 I N 2.594 123.308 120.570 0.240 0.000 2.752 100 I HA 0.548 4.718 4.170 0.000 0.000 0.287 100 I C -0.597 175.660 176.117 0.234 0.000 1.188 100 I CA -0.083 61.321 61.300 0.174 0.000 1.427 100 I CB 0.865 38.909 38.000 0.073 0.000 1.365 100 I HN 0.594 nan 8.210 nan 0.000 0.585 101 A N 7.252 130.150 122.820 0.130 0.000 2.455 101 A HA 0.635 4.955 4.320 0.000 0.000 0.300 101 A C -0.691 176.865 177.584 -0.047 0.000 1.040 101 A CA -0.757 51.287 52.037 0.012 0.000 0.697 101 A CB 1.710 20.700 19.000 -0.017 0.000 1.265 101 A HN 0.920 nan 8.150 nan 0.000 0.407 102 M N 3.715 123.256 119.600 -0.100 0.000 2.157 102 M HA 0.388 4.868 4.480 0.000 0.000 0.354 102 M C -1.012 175.216 176.300 -0.121 0.000 1.170 102 M CA -0.227 55.049 55.300 -0.040 0.000 1.060 102 M CB 0.537 33.121 32.600 -0.027 0.000 1.615 102 M HN 0.774 nan 8.290 nan 0.000 0.460 103 H N 5.421 124.492 119.070 0.002 0.000 2.604 103 H HA 0.266 4.822 4.556 0.000 0.000 0.306 103 H C -1.038 174.284 175.328 -0.011 0.000 1.075 103 H CA -0.613 55.451 56.048 0.027 0.000 1.357 103 H CB 1.293 31.084 29.762 0.048 0.000 1.426 103 H HN 0.567 nan 8.280 nan 0.000 0.470 104 L N 5.638 126.901 121.223 0.066 0.000 2.257 104 L HA 0.309 4.649 4.340 0.000 0.000 0.290 104 L C -1.246 175.630 176.870 0.010 0.000 1.044 104 L CA -0.215 54.632 54.840 0.012 0.000 0.810 104 L CB 0.237 42.243 42.059 -0.089 0.000 1.193 104 L HN 0.436 nan 8.230 nan 0.000 0.425 105 L N 5.879 127.106 121.223 0.005 0.000 2.362 105 L HA 0.988 5.329 4.340 0.000 0.000 0.275 105 L C 0.365 177.253 176.870 0.030 0.000 0.998 105 L CA -0.175 54.633 54.840 -0.054 0.000 0.820 105 L CB 1.787 43.761 42.059 -0.142 0.000 1.270 105 L HN 0.810 nan 8.230 nan 0.000 0.415 106 G N -0.005 108.806 108.800 0.019 0.000 2.427 106 G HA2 0.494 4.454 3.960 0.000 0.000 0.306 106 G HA3 0.494 4.454 3.960 0.000 0.000 0.306 106 G C 0.070 174.988 174.900 0.030 0.000 1.280 106 G CA 0.255 45.387 45.100 0.053 0.000 0.837 106 G HN 0.875 nan 8.290 nan 0.000 0.482 107 G N -1.098 107.724 108.800 0.037 0.000 2.195 107 G HA2 0.145 4.106 3.960 0.000 0.000 0.224 107 G HA3 0.145 4.106 3.960 0.000 0.000 0.224 107 G C 0.290 175.201 174.900 0.019 0.000 0.990 107 G CA 1.221 46.336 45.100 0.024 0.000 0.639 107 G HN 1.801 nan 8.290 nan 0.000 0.514 108 R N -1.139 119.371 120.500 0.017 0.000 2.728 108 R HA 0.550 4.891 4.340 0.000 0.000 0.274 108 R C -3.316 172.987 176.300 0.005 0.000 1.032 108 R CA -1.491 54.614 56.100 0.009 0.000 0.866 108 R CB 0.055 30.358 30.300 0.006 0.000 1.263 108 R HN -0.001 nan 8.270 nan 0.000 0.475 109 P HA 0.053 nan 4.420 nan 0.000 0.260 109 P C 0.239 177.533 177.300 -0.011 0.000 1.185 109 P CA 0.028 63.124 63.100 -0.007 0.000 0.763 109 P CB 0.446 32.141 31.700 -0.008 0.000 0.776 110 L N 1.882 123.095 121.223 -0.016 0.000 2.554 110 L HA 0.188 4.528 4.340 0.000 0.000 0.226 110 L C 1.368 178.223 176.870 -0.026 0.000 1.137 110 L CA 0.619 55.446 54.840 -0.022 0.000 0.863 110 L CB -0.793 41.250 42.059 -0.027 0.000 0.985 110 L HN 0.750 nan 8.230 nan 0.000 0.451 111 G N 0.529 109.315 108.800 -0.023 0.000 2.698 111 G HA2 -0.171 3.790 3.960 0.000 0.000 0.225 111 G HA3 -0.171 3.790 3.960 0.000 0.000 0.225 111 G C -2.518 172.367 174.900 -0.026 0.000 1.345 111 G CA -0.822 44.264 45.100 -0.023 0.000 0.871 111 G HN 0.066 nan 8.290 nan 0.000 0.540 112 P HA 0.251 nan 4.420 nan 0.000 0.269 112 P C 1.185 178.467 177.300 -0.030 0.000 1.215 112 P CA -0.156 62.928 63.100 -0.026 0.000 0.780 112 P CB 0.622 32.308 31.700 -0.023 0.000 0.898 113 M N 1.504 121.086 119.600 -0.030 0.000 2.108 113 M HA -0.071 4.409 4.480 0.000 0.000 0.261 113 M C 0.056 176.337 176.300 -0.032 0.000 1.066 113 M CA 1.833 57.114 55.300 -0.032 0.000 1.107 113 M CB -0.019 32.563 32.600 -0.029 0.000 1.356 113 M HN 0.253 nan 8.290 nan 0.000 0.406 114 L N 0.126 121.331 121.223 -0.029 0.000 2.365 114 L HA 0.544 4.884 4.340 0.000 0.000 0.273 114 L C 0.173 177.026 176.870 -0.028 0.000 1.000 114 L CA -1.149 53.673 54.840 -0.030 0.000 0.819 114 L CB 1.651 43.694 42.059 -0.028 0.000 1.284 114 L HN 0.111 nan 8.230 nan 0.000 0.418 115 A N 0.000 122.802 122.820 -0.030 0.000 2.254 115 A HA 0.000 4.320 4.320 0.000 0.000 0.244 115 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 115 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486