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 3efx_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYTI NDKILSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGXXHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPNSIAAIS DATA SEQUENCE MA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 P HA 0.248 nan 4.420 nan 0.000 0.268 2 P C -0.138 177.161 177.300 -0.000 0.000 1.208 2 P CA 0.050 63.151 63.100 0.000 0.000 0.777 2 P CB 0.516 32.220 31.700 0.008 0.000 0.875 3 Q N 0.415 120.213 119.800 -0.005 0.000 2.281 3 Q HA 0.097 4.437 4.340 -0.000 0.000 0.215 3 Q C 0.037 176.032 176.000 -0.008 0.000 0.867 3 Q CA 0.238 56.037 55.803 -0.006 0.000 0.940 3 Q CB 0.204 28.938 28.738 -0.007 0.000 1.111 3 Q HN 0.684 nan 8.270 nan 0.000 0.513 4 N N -1.554 117.140 118.700 -0.010 0.000 2.927 4 N HA 0.156 4.896 4.740 -0.000 0.000 0.248 4 N C -0.013 175.486 175.510 -0.018 0.000 1.443 4 N CA -0.678 52.363 53.050 -0.015 0.000 0.870 4 N CB 0.316 38.793 38.487 -0.017 0.000 1.444 4 N HN -0.096 nan 8.380 nan 0.000 0.519 5 I N -0.411 120.142 120.570 -0.028 0.000 2.361 5 I HA -0.229 3.940 4.170 -0.000 0.000 0.251 5 I C 1.023 177.116 176.117 -0.040 0.000 1.133 5 I CA 1.600 62.875 61.300 -0.040 0.000 1.413 5 I CB -0.081 37.885 38.000 -0.056 0.000 1.073 5 I HN 0.727 nan 8.210 nan 0.000 0.424 6 T N 0.409 114.941 114.554 -0.036 0.000 2.737 6 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 6 T C 1.645 176.332 174.700 -0.022 0.000 1.038 6 T CA 1.523 63.602 62.100 -0.034 0.000 1.144 6 T CB -0.208 68.639 68.868 -0.034 0.000 0.866 6 T HN 0.461 nan 8.240 nan 0.000 0.434 7 E N 0.793 120.983 120.200 -0.017 0.000 2.085 7 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 7 E C 2.215 178.815 176.600 0.000 0.000 0.994 7 E CA 0.847 57.240 56.400 -0.012 0.000 0.801 7 E CB -0.303 29.390 29.700 -0.012 0.000 0.743 7 E HN 0.350 nan 8.360 nan 0.000 0.453 8 L N 0.553 121.784 121.223 0.014 0.000 2.012 8 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 8 L C 2.583 179.526 176.870 0.121 0.000 1.073 8 L CA 1.402 56.279 54.840 0.062 0.000 0.748 8 L CB -0.293 41.793 42.059 0.044 0.000 0.891 8 L HN 0.273 nan 8.230 nan 0.000 0.431 9 c N -0.670 117.955 118.600 0.043 0.000 2.425 9 c HA -0.124 4.446 4.570 -0.000 0.000 0.277 9 c C 2.988 177.118 174.090 0.066 0.000 1.280 9 c CA 1.368 57.712 56.329 0.024 0.000 1.744 9 c CB -0.830 41.644 42.510 -0.061 0.000 1.989 9 c HN 0.646 nan 8.230 nan 0.000 0.491 10 S N 0.234 115.949 115.700 0.024 0.000 2.507 10 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 10 S C 1.416 175.997 174.600 -0.031 0.000 0.988 10 S CA 0.860 59.062 58.200 0.003 0.000 0.944 10 S CB -0.385 62.807 63.200 -0.012 0.000 0.762 10 S HN 0.728 nan 8.310 nan 0.000 0.526 11 E N -0.483 119.678 120.200 -0.065 0.000 2.481 11 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 11 E C -0.651 175.664 176.600 -0.476 0.000 1.047 11 E CA 0.366 56.602 56.400 -0.274 0.000 0.867 11 E CB 0.206 29.673 29.700 -0.389 0.000 0.858 11 E HN 0.523 nan 8.360 nan 0.000 0.513 12 Y N -0.107 120.142 120.300 -0.086 0.000 2.509 12 Y HA 0.238 4.787 4.550 -0.000 0.000 0.341 12 Y C 0.571 176.458 175.900 -0.022 0.000 1.038 12 Y CA -1.187 56.879 58.100 -0.057 0.000 1.089 12 Y CB 0.971 39.461 38.460 0.050 0.000 1.241 12 Y HN -0.021 nan 8.280 nan 0.000 0.468 13 H N 2.613 121.872 119.070 0.314 0.000 2.629 13 H HA 0.144 4.700 4.556 -0.000 0.000 0.357 13 H C 0.142 175.653 175.328 0.304 0.000 1.121 13 H CA 0.037 56.224 56.048 0.230 0.000 1.406 13 H CB 0.637 30.505 29.762 0.175 0.000 1.456 13 H HN 0.704 nan 8.280 nan 0.000 0.579 14 N N 0.314 119.225 118.700 0.351 0.000 2.776 14 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 14 N C -0.177 175.505 175.510 0.286 0.000 1.111 14 N CA 1.135 54.365 53.050 0.300 0.000 0.711 14 N CB -1.313 37.368 38.487 0.323 0.000 1.065 14 N HN 0.768 nan 8.380 nan 0.000 0.556 15 T N -2.166 112.493 114.554 0.174 0.000 2.942 15 T HA 0.697 5.047 4.350 -0.000 0.000 0.289 15 T C -0.050 174.666 174.700 0.027 0.000 1.044 15 T CA -0.702 61.416 62.100 0.031 0.000 1.023 15 T CB 3.090 71.880 68.868 -0.129 0.000 1.123 15 T HN 0.310 nan 8.240 nan 0.000 0.512 16 Q N 0.354 120.151 119.800 -0.004 0.000 2.590 16 Q HA 0.560 4.900 4.340 -0.000 0.000 0.295 16 Q C -1.737 174.229 176.000 -0.057 0.000 0.973 16 Q CA -1.221 54.560 55.803 -0.037 0.000 0.768 16 Q CB 1.602 30.306 28.738 -0.057 0.000 1.479 16 Q HN 0.573 nan 8.270 nan 0.000 0.419 17 I N 2.055 122.562 120.570 -0.105 0.000 2.336 17 I HA 0.327 4.496 4.170 -0.000 0.000 0.292 17 I C -0.978 175.045 176.117 -0.156 0.000 0.991 17 I CA -0.641 60.602 61.300 -0.095 0.000 1.227 17 I CB 0.671 38.617 38.000 -0.090 0.000 1.366 17 I HN 0.647 nan 8.210 nan 0.000 0.466 18 Y N 3.859 124.103 120.300 -0.092 0.000 2.326 18 Y HA 0.230 4.780 4.550 -0.000 0.000 0.337 18 Y C 0.791 176.623 175.900 -0.112 0.000 1.023 18 Y CA -0.182 57.880 58.100 -0.062 0.000 1.143 18 Y CB 1.495 39.951 38.460 -0.007 0.000 1.183 18 Y HN 0.399 nan 8.280 nan 0.000 0.485 19 T N 5.868 120.434 114.554 0.020 0.000 2.762 19 T HA 0.254 4.603 4.350 -0.000 0.000 0.303 19 T C 0.962 175.646 174.700 -0.027 0.000 0.977 19 T CA -0.245 61.840 62.100 -0.025 0.000 0.961 19 T CB 0.307 69.153 68.868 -0.037 0.000 0.944 19 T HN 0.486 nan 8.240 nan 0.000 0.481 20 I N 1.853 122.361 120.570 -0.105 0.000 2.685 20 I HA 0.109 4.278 4.170 -0.000 0.000 0.251 20 I C 0.956 176.993 176.117 -0.133 0.000 1.102 20 I CA 0.343 61.520 61.300 -0.204 0.000 1.442 20 I CB -0.659 37.018 38.000 -0.538 0.000 1.194 20 I HN 0.593 nan 8.210 nan 0.000 0.448 21 N N 2.979 121.618 118.700 -0.101 0.000 2.705 21 N HA -0.211 4.528 4.740 -0.000 0.000 0.255 21 N C -0.498 175.006 175.510 -0.009 0.000 1.008 21 N CA 1.089 54.114 53.050 -0.041 0.000 0.742 21 N CB -0.879 37.593 38.487 -0.024 0.000 0.906 21 N HN 0.506 nan 8.380 nan 0.000 0.541 22 D N -0.487 119.918 120.400 0.009 0.000 2.654 22 D HA 0.227 4.867 4.640 -0.000 0.000 0.231 22 D C -0.703 175.734 176.300 0.229 0.000 1.239 22 D CA -0.679 53.384 54.000 0.105 0.000 0.790 22 D CB 1.089 41.966 40.800 0.130 0.000 1.480 22 D HN 0.201 nan 8.370 nan 0.000 0.442 23 K N 1.281 121.812 120.400 0.218 0.000 2.180 23 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 23 K C 0.149 176.945 176.600 0.327 0.000 1.014 23 K CA -0.511 55.913 56.287 0.229 0.000 0.913 23 K CB 0.733 33.291 32.500 0.097 0.000 1.008 23 K HN 0.362 nan 8.250 nan 0.000 0.490 24 I N 2.577 123.266 120.570 0.198 0.000 2.556 24 I HA -0.094 4.076 4.170 -0.000 0.000 0.284 24 I C 1.206 177.369 176.117 0.077 0.000 1.114 24 I CA -0.286 60.969 61.300 -0.075 0.000 1.418 24 I CB 0.775 38.794 38.000 0.030 0.000 1.394 24 I HN 0.667 nan 8.210 nan 0.000 0.552 25 L N 6.115 127.296 121.223 -0.070 0.000 2.127 25 L HA 0.078 4.417 4.340 -0.000 0.000 0.203 25 L C 0.941 177.879 176.870 0.113 0.000 1.080 25 L CA 1.253 56.130 54.840 0.062 0.000 0.768 25 L CB 0.033 42.102 42.059 0.017 0.000 0.924 25 L HN 0.747 nan 8.230 nan 0.000 0.444 26 S N -2.109 113.550 115.700 -0.068 0.000 2.569 26 S HA 0.474 4.944 4.470 -0.000 0.000 0.280 26 S C -1.245 173.137 174.600 -0.363 0.000 1.111 26 S CA -0.600 57.472 58.200 -0.213 0.000 0.887 26 S CB 1.414 64.520 63.200 -0.156 0.000 1.095 26 S HN 0.169 nan 8.310 nan 0.000 0.476 27 Y N 1.168 121.024 120.300 -0.741 0.000 2.361 27 Y HA 0.641 5.191 4.550 -0.000 0.000 0.337 27 Y C -0.905 174.784 175.900 -0.351 0.000 0.965 27 Y CA -0.149 57.620 58.100 -0.551 0.000 1.091 27 Y CB 2.135 40.171 38.460 -0.707 0.000 1.182 27 Y HN 0.868 nan 8.280 nan 0.000 0.450 28 T N 6.546 120.601 114.554 -0.831 0.000 2.861 28 T HA 0.427 4.777 4.350 -0.000 0.000 0.287 28 T C -1.370 172.896 174.700 -0.725 0.000 1.003 28 T CA -0.862 60.893 62.100 -0.575 0.000 0.977 28 T CB 1.290 69.959 68.868 -0.331 0.000 0.996 28 T HN 0.714 nan 8.240 nan 0.000 0.448 29 E N 0.676 120.628 120.200 -0.413 0.000 2.340 29 E HA 0.730 5.080 4.350 -0.000 0.000 0.273 29 E C -1.162 175.370 176.600 -0.114 0.000 0.891 29 E CA -0.989 55.262 56.400 -0.247 0.000 0.757 29 E CB 2.041 31.682 29.700 -0.098 0.000 1.231 29 E HN 0.414 nan 8.360 nan 0.000 0.439 30 S N 1.700 117.352 115.700 -0.080 0.000 2.548 30 S HA 0.406 4.875 4.470 -0.000 0.000 0.286 30 S C -0.164 174.422 174.600 -0.024 0.000 1.098 30 S CA -0.846 57.325 58.200 -0.049 0.000 0.930 30 S CB 1.006 64.175 63.200 -0.053 0.000 1.070 30 S HN 0.653 nan 8.310 nan 0.000 0.480 31 L N 2.330 123.544 121.223 -0.015 0.000 2.808 31 L HA 0.726 5.066 4.340 -0.000 0.000 0.246 31 L C 0.703 177.569 176.870 -0.007 0.000 1.153 31 L CA -0.281 54.556 54.840 -0.006 0.000 0.956 31 L CB -0.443 41.616 42.059 0.000 0.000 1.270 31 L HN 0.577 nan 8.230 nan 0.000 0.528 32 A N 0.913 123.726 122.820 -0.012 0.000 2.477 32 A HA 0.575 4.894 4.320 -0.000 0.000 0.246 32 A C 1.002 178.581 177.584 -0.008 0.000 1.078 32 A CA 0.197 52.227 52.037 -0.011 0.000 0.770 32 A CB -0.308 18.683 19.000 -0.015 0.000 1.011 32 A HN 0.432 nan 8.150 nan 0.000 0.494 33 G N 0.977 109.774 108.800 -0.006 0.000 2.225 33 G HA2 0.343 4.303 3.960 -0.000 0.000 0.245 33 G HA3 0.343 4.303 3.960 -0.000 0.000 0.245 33 G C 0.546 175.443 174.900 -0.004 0.000 1.249 33 G CA 0.405 45.502 45.100 -0.004 0.000 0.919 33 G HN 1.021 nan 8.290 nan 0.000 0.486 34 K N 0.288 120.687 120.400 -0.001 0.000 3.500 34 K HA -0.157 4.163 4.320 -0.000 0.000 0.313 34 K C 0.714 177.313 176.600 -0.002 0.000 1.338 34 K CA 1.150 57.437 56.287 -0.001 0.000 0.963 34 K CB -0.574 31.924 32.500 -0.004 0.000 1.267 34 K HN 0.439 nan 8.250 nan 0.000 0.448 35 R N 1.136 121.633 120.500 -0.005 0.000 2.776 35 R HA 0.119 4.459 4.340 -0.000 0.000 0.391 35 R C -0.985 175.308 176.300 -0.011 0.000 1.116 35 R CA -0.140 55.954 56.100 -0.010 0.000 1.056 35 R CB 0.493 30.783 30.300 -0.017 0.000 1.369 35 R HN 0.200 nan 8.270 nan 0.000 0.590 36 E N 2.284 122.482 120.200 -0.003 0.000 1.861 36 E HA 0.179 4.529 4.350 -0.000 0.000 0.263 36 E C 0.470 177.070 176.600 -0.001 0.000 1.137 36 E CA 0.099 56.498 56.400 -0.002 0.000 0.944 36 E CB 0.344 30.047 29.700 0.006 0.000 1.092 36 E HN 0.279 nan 8.360 nan 0.000 0.420 37 M N -0.591 118.999 119.600 -0.017 0.000 2.622 37 M HA 0.862 5.342 4.480 -0.000 0.000 0.276 37 M C -1.491 174.770 176.300 -0.065 0.000 1.265 37 M CA -1.214 54.073 55.300 -0.022 0.000 0.850 37 M CB 2.053 34.643 32.600 -0.018 0.000 1.720 37 M HN 0.151 nan 8.290 nan 0.000 0.465 38 A N 1.905 124.682 122.820 -0.072 0.000 2.374 38 A HA 0.938 5.258 4.320 -0.000 0.000 0.317 38 A C -1.236 176.255 177.584 -0.156 0.000 1.094 38 A CA -0.821 51.108 52.037 -0.181 0.000 0.765 38 A CB 1.308 20.238 19.000 -0.116 0.000 1.268 38 A HN 0.852 nan 8.150 nan 0.000 0.438 39 I N 2.144 122.555 120.570 -0.264 0.000 2.545 39 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 39 I C -0.549 175.439 176.117 -0.214 0.000 1.040 39 I CA -0.508 60.689 61.300 -0.172 0.000 1.068 39 I CB 1.973 39.879 38.000 -0.157 0.000 1.251 39 I HN 0.719 nan 8.210 nan 0.000 0.424 40 I N 2.016 122.532 120.570 -0.089 0.000 2.740 40 I HA 0.846 5.016 4.170 -0.000 0.000 0.303 40 I C -0.329 175.691 176.117 -0.161 0.000 1.044 40 I CA -0.370 60.850 61.300 -0.132 0.000 1.064 40 I CB 2.383 40.343 38.000 -0.066 0.000 1.249 40 I HN 0.598 nan 8.210 nan 0.000 0.433 41 T N 0.441 114.822 114.554 -0.288 0.000 2.916 41 T HA 0.729 5.079 4.350 -0.000 0.000 0.292 41 T C -0.930 173.490 174.700 -0.467 0.000 1.064 41 T CA -0.580 61.370 62.100 -0.250 0.000 1.011 41 T CB 1.774 70.554 68.868 -0.146 0.000 1.152 41 T HN 0.483 nan 8.240 nan 0.000 0.510 42 F N -0.535 119.435 119.950 0.034 0.000 2.593 42 F HA 0.666 5.193 4.527 -0.001 0.000 0.320 42 F C 1.829 177.648 175.800 0.032 0.000 1.060 42 F CA -1.012 57.027 58.000 0.065 0.000 0.940 42 F CB 1.417 40.478 39.000 0.102 0.000 1.268 42 F HN 0.820 nan 8.300 nan 0.000 0.475 43 K N 0.426 120.967 120.400 0.236 0.000 2.218 43 K HA -0.210 4.110 4.320 -0.000 0.000 0.205 43 K C 1.058 177.727 176.600 0.115 0.000 1.046 43 K CA 2.063 58.432 56.287 0.137 0.000 0.933 43 K CB -1.262 31.310 32.500 0.121 0.000 0.728 43 K HN 0.704 nan 8.250 nan 0.000 0.454 44 N N -0.658 118.128 118.700 0.145 0.000 2.515 44 N HA 0.130 4.870 4.740 -0.000 0.000 0.191 44 N C 1.195 176.747 175.510 0.070 0.000 1.182 44 N CA 1.025 54.134 53.050 0.098 0.000 0.879 44 N CB -0.052 38.493 38.487 0.097 0.000 0.984 44 N HN 0.753 nan 8.380 nan 0.000 0.453 45 G N -1.686 107.149 108.800 0.059 0.000 2.176 45 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.253 45 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.253 45 G C 0.172 175.030 174.900 -0.070 0.000 0.979 45 G CA 0.141 45.241 45.100 0.001 0.000 0.641 45 G HN 0.827 nan 8.290 nan 0.000 0.530 46 A N 0.103 122.884 122.820 -0.066 0.000 2.363 46 A HA 0.738 5.058 4.320 -0.000 0.000 0.270 46 A C 0.438 177.757 177.584 -0.442 0.000 1.121 46 A CA 1.011 52.834 52.037 -0.357 0.000 0.800 46 A CB 0.664 19.452 19.000 -0.353 0.000 1.052 46 A HN 0.769 nan 8.150 nan 0.000 0.493 47 T N 2.338 116.452 114.554 -0.734 0.000 2.848 47 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 47 T C -1.134 173.116 174.700 -0.752 0.000 0.995 47 T CA 0.069 61.853 62.100 -0.527 0.000 0.970 47 T CB 0.390 69.088 68.868 -0.283 0.000 0.976 47 T HN 0.375 nan 8.240 nan 0.000 0.441 48 F N 1.769 121.710 119.950 -0.015 0.000 2.576 48 F HA 0.552 5.079 4.527 -0.000 0.000 0.313 48 F C 0.139 175.936 175.800 -0.005 0.000 1.078 48 F CA -1.139 56.862 58.000 0.003 0.000 0.921 48 F CB 2.029 41.056 39.000 0.046 0.000 1.232 48 F HN 0.485 nan 8.300 nan 0.000 0.459 49 Q N 0.246 120.175 119.800 0.215 0.000 2.351 49 Q HA 0.839 5.179 4.340 -0.000 0.000 0.273 49 Q C -1.804 174.277 176.000 0.136 0.000 1.077 49 Q CA -1.156 54.718 55.803 0.117 0.000 0.843 49 Q CB 2.462 31.246 28.738 0.077 0.000 1.367 49 Q HN 0.422 nan 8.270 nan 0.000 0.449 50 V N 1.990 121.957 119.914 0.088 0.000 2.350 50 V HA 0.176 4.295 4.120 -0.000 0.000 0.276 50 V C -0.029 176.113 176.094 0.080 0.000 1.028 50 V CA -0.499 61.856 62.300 0.093 0.000 0.860 50 V CB 0.890 32.753 31.823 0.067 0.000 0.990 50 V HN 0.773 nan 8.190 nan 0.000 0.453 51 E N 2.590 122.861 120.200 0.118 0.000 2.418 51 E HA 0.139 4.489 4.350 -0.000 0.000 0.261 51 E C -0.339 176.327 176.600 0.110 0.000 1.070 51 E CA -0.324 56.149 56.400 0.122 0.000 0.931 51 E CB 1.053 30.863 29.700 0.184 0.000 0.954 51 E HN 0.504 nan 8.360 nan 0.000 0.439 52 V N 4.597 124.566 119.914 0.091 0.000 2.694 52 V HA -0.006 4.114 4.120 -0.000 0.000 0.306 52 V C -2.031 174.165 176.094 0.170 0.000 1.054 52 V CA -1.089 61.259 62.300 0.081 0.000 1.161 52 V CB 0.041 31.891 31.823 0.045 0.000 0.916 52 V HN 0.628 nan 8.190 nan 0.000 0.490 53 P HA 0.257 nan 4.420 nan 0.000 0.265 53 P C 0.215 177.660 177.300 0.242 0.000 1.222 53 P CA 0.610 63.859 63.100 0.249 0.000 0.767 53 P CB 0.457 32.206 31.700 0.081 0.000 0.801 58 I N 0.171 120.820 120.570 0.133 0.000 5.955 58 I HA 0.438 4.608 4.170 -0.000 0.000 0.214 58 I C 1.281 177.437 176.117 0.065 0.000 0.896 58 I CA 1.567 62.912 61.300 0.076 0.000 1.593 58 I CB -1.058 36.982 38.000 0.067 0.000 1.367 58 I HN 0.918 nan 8.210 nan 0.000 0.446 59 D N -1.579 118.852 120.400 0.051 0.000 2.401 59 D HA 0.258 4.898 4.640 -0.000 0.000 0.269 59 D C 1.843 178.160 176.300 0.029 0.000 1.117 59 D CA 1.322 55.344 54.000 0.037 0.000 0.829 59 D CB -0.204 40.614 40.800 0.029 0.000 1.350 59 D HN 0.985 nan 8.370 nan 0.000 0.529 60 S N -1.045 114.675 115.700 0.033 0.000 2.497 60 S HA 0.033 4.503 4.470 -0.000 0.000 0.218 60 S C 1.789 176.402 174.600 0.022 0.000 1.023 60 S CA 0.590 58.807 58.200 0.027 0.000 0.913 60 S CB 0.393 63.613 63.200 0.033 0.000 0.800 60 S HN 0.399 nan 8.310 nan 0.000 0.505 61 Q N 1.371 121.187 119.800 0.026 0.000 2.167 61 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 61 Q C 2.599 178.570 176.000 -0.048 0.000 0.970 61 Q CA 1.742 57.545 55.803 -0.000 0.000 0.855 61 Q CB -0.540 28.209 28.738 0.018 0.000 0.911 61 Q HN 0.829 nan 8.270 nan 0.000 0.438 62 K N 1.147 121.529 120.400 -0.029 0.000 2.032 62 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 62 K C 2.105 178.687 176.600 -0.030 0.000 1.048 62 K CA 2.136 58.399 56.287 -0.039 0.000 0.927 62 K CB -1.567 30.929 32.500 -0.007 0.000 0.712 62 K HN 0.371 nan 8.250 nan 0.000 0.441 63 K N 0.432 120.825 120.400 -0.013 0.000 2.063 63 K HA 0.226 4.546 4.320 -0.000 0.000 0.208 63 K C 2.667 179.261 176.600 -0.010 0.000 1.048 63 K CA 1.975 58.258 56.287 -0.006 0.000 0.928 63 K CB -1.219 31.282 32.500 0.002 0.000 0.713 63 K HN 0.848 nan 8.250 nan 0.000 0.442 64 A N 0.492 123.304 122.820 -0.014 0.000 1.929 64 A HA 0.130 4.449 4.320 -0.000 0.000 0.216 64 A C 2.435 180.006 177.584 -0.022 0.000 1.176 64 A CA 1.287 53.318 52.037 -0.011 0.000 0.628 64 A CB -0.240 18.758 19.000 -0.003 0.000 0.816 64 A HN 0.484 nan 8.150 nan 0.000 0.444 65 I N -0.086 120.452 120.570 -0.052 0.000 2.179 65 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 65 I C 2.412 178.516 176.117 -0.021 0.000 1.088 65 I CA 1.314 62.576 61.300 -0.063 0.000 1.357 65 I CB -0.268 37.644 38.000 -0.146 0.000 1.051 65 I HN 0.265 nan 8.210 nan 0.000 0.409 66 E N 0.498 120.688 120.200 -0.016 0.000 2.077 66 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 66 E C 2.156 178.763 176.600 0.012 0.000 0.989 66 E CA 1.055 57.457 56.400 0.003 0.000 0.800 66 E CB -0.462 29.239 29.700 0.002 0.000 0.746 66 E HN 0.454 nan 8.360 nan 0.000 0.452 67 R N 0.298 120.801 120.500 0.006 0.000 2.081 67 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 67 R C 2.330 178.639 176.300 0.016 0.000 1.131 67 R CA 1.662 57.767 56.100 0.009 0.000 0.960 67 R CB -0.216 30.087 30.300 0.004 0.000 0.856 67 R HN 0.071 nan 8.270 nan 0.000 0.436 68 M N 1.203 120.814 119.600 0.018 0.000 2.108 68 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 68 M C 1.654 177.988 176.300 0.058 0.000 1.066 68 M CA 1.845 57.163 55.300 0.030 0.000 1.107 68 M CB 0.006 32.622 32.600 0.026 0.000 1.356 68 M HN 0.036 nan 8.290 nan 0.000 0.406 69 K N -0.303 120.138 120.400 0.067 0.000 2.057 69 K HA -0.140 4.179 4.320 -0.000 0.000 0.206 69 K C 1.656 178.315 176.600 0.097 0.000 1.050 69 K CA 1.472 57.831 56.287 0.120 0.000 0.935 69 K CB -0.356 32.211 32.500 0.111 0.000 0.715 69 K HN 0.347 nan 8.250 nan 0.000 0.439 70 D N 0.300 120.727 120.400 0.046 0.000 2.133 70 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 70 D C 1.850 178.143 176.300 -0.011 0.000 0.997 70 D CA 1.433 55.437 54.000 0.007 0.000 0.840 70 D CB -0.430 40.373 40.800 0.005 0.000 0.947 70 D HN 0.136 nan 8.370 nan 0.000 0.452 71 T N 0.890 115.450 114.554 0.010 0.000 2.777 71 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 71 T C 2.206 176.915 174.700 0.014 0.000 1.040 71 T CA 0.546 62.652 62.100 0.009 0.000 1.141 71 T CB -0.218 68.661 68.868 0.018 0.000 0.868 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 L N 0.412 121.665 121.223 0.049 0.000 2.056 72 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 72 L C 2.858 179.688 176.870 -0.066 0.000 1.078 72 L CA 1.260 56.154 54.840 0.091 0.000 0.749 72 L CB -0.528 41.670 42.059 0.231 0.000 0.901 72 L HN 0.156 nan 8.230 nan 0.000 0.433 73 R N 0.480 120.796 120.500 -0.307 0.000 2.080 73 R HA -0.230 4.110 4.340 -0.000 0.000 0.236 73 R C 2.329 178.480 176.300 -0.249 0.000 1.137 73 R CA 1.966 57.666 56.100 -0.665 0.000 0.943 73 R CB -0.317 29.639 30.300 -0.573 0.000 0.846 73 R HN 0.196 nan 8.270 nan 0.000 0.431 74 I N 0.905 121.397 120.570 -0.129 0.000 2.315 74 I HA -0.123 4.046 4.170 -0.000 0.000 0.248 74 I C 2.095 178.185 176.117 -0.045 0.000 1.117 74 I CA 1.468 62.725 61.300 -0.072 0.000 1.404 74 I CB -0.327 37.644 38.000 -0.048 0.000 1.071 74 I HN 0.300 nan 8.210 nan 0.000 0.419 75 A N -0.078 122.733 122.820 -0.015 0.000 1.892 75 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 75 A C 2.412 180.006 177.584 0.016 0.000 1.188 75 A CA 2.310 54.358 52.037 0.018 0.000 0.631 75 A CB -1.480 17.558 19.000 0.063 0.000 0.822 75 A HN 0.637 nan 8.150 nan 0.000 0.447 76 Y N 0.391 120.645 120.300 -0.077 0.000 2.114 76 Y HA -0.135 4.415 4.550 -0.000 0.000 0.284 76 Y C 1.955 177.815 175.900 -0.066 0.000 1.143 76 Y CA 1.919 59.978 58.100 -0.068 0.000 1.135 76 Y CB -0.393 38.015 38.460 -0.088 0.000 0.980 76 Y HN 0.196 nan 8.280 nan 0.000 0.499 77 L N -0.162 120.945 121.223 -0.194 0.000 2.131 77 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 77 L C 2.276 179.017 176.870 -0.215 0.000 1.092 77 L CA 1.917 56.616 54.840 -0.235 0.000 0.759 77 L CB -0.825 41.186 42.059 -0.079 0.000 0.903 77 L HN 0.440 nan 8.230 nan 0.000 0.435 78 T N -4.639 109.825 114.554 -0.150 0.000 3.107 78 T HA 0.080 4.429 4.350 -0.000 0.000 0.249 78 T C 0.623 175.259 174.700 -0.107 0.000 1.096 78 T CA -0.187 61.849 62.100 -0.106 0.000 1.012 78 T CB -0.022 68.809 68.868 -0.062 0.000 0.977 78 T HN 0.375 nan 8.240 nan 0.000 0.527 79 E N 0.408 120.516 120.200 -0.153 0.000 2.476 79 E HA -0.173 4.177 4.350 -0.000 0.000 0.251 79 E C 0.192 176.773 176.600 -0.032 0.000 1.130 79 E CA 0.061 56.396 56.400 -0.108 0.000 0.736 79 E CB -2.069 27.570 29.700 -0.102 0.000 1.298 79 E HN 0.841 nan 8.360 nan 0.000 0.400 80 A N 1.708 124.519 122.820 -0.014 0.000 2.492 80 A HA 0.132 4.452 4.320 -0.000 0.000 0.254 80 A C 0.555 178.172 177.584 0.054 0.000 1.091 80 A CA 0.187 52.233 52.037 0.015 0.000 0.768 80 A CB 0.424 19.434 19.000 0.016 0.000 1.028 80 A HN 0.254 nan 8.150 nan 0.000 0.498 81 K N 3.216 123.644 120.400 0.047 0.000 2.412 81 K HA 0.286 4.606 4.320 -0.000 0.000 0.284 81 K C -0.731 175.908 176.600 0.065 0.000 1.046 81 K CA -0.218 56.107 56.287 0.064 0.000 0.999 81 K CB 0.245 32.768 32.500 0.037 0.000 0.941 81 K HN 0.412 nan 8.250 nan 0.000 0.474 82 V N 5.221 125.196 119.914 0.102 0.000 2.461 82 V HA 0.017 4.137 4.120 -0.000 0.000 0.275 82 V C 1.354 177.435 176.094 -0.021 0.000 1.047 82 V CA -0.123 62.217 62.300 0.067 0.000 0.955 82 V CB 1.159 33.081 31.823 0.164 0.000 0.988 82 V HN 0.982 nan 8.190 nan 0.000 0.471 83 E N 4.563 124.744 120.200 -0.033 0.000 2.038 83 E HA 0.088 4.438 4.350 -0.000 0.000 0.190 83 E C 0.261 176.812 176.600 -0.081 0.000 0.967 83 E CA 0.646 57.017 56.400 -0.049 0.000 0.816 83 E CB 0.460 30.140 29.700 -0.033 0.000 0.784 83 E HN 0.662 nan 8.360 nan 0.000 0.456 84 K N 0.106 120.456 120.400 -0.084 0.000 2.435 84 K HA 0.519 4.839 4.320 -0.000 0.000 0.251 84 K C -1.197 175.323 176.600 -0.133 0.000 0.954 84 K CA -0.592 55.635 56.287 -0.100 0.000 0.820 84 K CB 2.393 34.847 32.500 -0.076 0.000 1.292 84 K HN 0.014 nan 8.250 nan 0.000 0.436 85 L N 1.161 122.280 121.223 -0.172 0.000 2.386 85 L HA 0.468 4.808 4.340 -0.000 0.000 0.271 85 L C -0.866 175.886 176.870 -0.196 0.000 0.993 85 L CA -1.023 53.670 54.840 -0.245 0.000 0.819 85 L CB 1.991 43.754 42.059 -0.493 0.000 1.294 85 L HN 0.690 nan 8.230 nan 0.000 0.414 86 c N 5.083 123.553 118.600 -0.216 0.000 2.265 86 c HA 0.758 5.328 4.570 -0.000 0.000 0.332 86 c C 0.078 173.977 174.090 -0.318 0.000 1.248 86 c CA -0.470 55.719 56.329 -0.232 0.000 1.727 86 c CB -0.160 42.195 42.510 -0.259 0.000 2.348 86 c HN 0.595 nan 8.230 nan 0.000 0.519 87 V N 4.735 124.515 119.914 -0.223 0.000 2.823 87 V HA 0.677 4.796 4.120 -0.000 0.000 0.312 87 V C -0.609 175.412 176.094 -0.122 0.000 1.072 87 V CA -0.922 61.285 62.300 -0.154 0.000 0.937 87 V CB 1.533 33.395 31.823 0.064 0.000 1.013 87 V HN 0.910 nan 8.190 nan 0.000 0.430 88 W N 3.661 125.008 121.300 0.079 0.000 2.304 88 W HA 0.290 4.949 4.660 -0.000 0.000 0.313 88 W C 0.595 177.189 176.519 0.125 0.000 1.323 88 W CA 0.067 57.467 57.345 0.091 0.000 1.223 88 W CB 0.980 30.481 29.460 0.068 0.000 1.237 88 W HN 1.032 nan 8.180 nan 0.000 0.535 89 N N 1.057 119.948 118.700 0.319 0.000 2.230 89 N HA -0.134 4.605 4.740 -0.000 0.000 0.202 89 N C 0.251 175.878 175.510 0.196 0.000 1.119 89 N CA 0.005 53.204 53.050 0.248 0.000 0.851 89 N CB -0.465 38.152 38.487 0.217 0.000 0.990 89 N HN 0.240 nan 8.380 nan 0.000 0.497 90 N N 0.639 119.462 118.700 0.206 0.000 2.327 90 N HA 0.057 4.797 4.740 -0.000 0.000 0.231 90 N C -0.716 174.858 175.510 0.107 0.000 1.130 90 N CA -0.099 53.031 53.050 0.133 0.000 0.845 90 N CB 0.197 38.751 38.487 0.110 0.000 1.073 90 N HN 0.077 nan 8.380 nan 0.000 0.496 91 K N -0.815 119.667 120.400 0.136 0.000 2.477 91 K HA 0.455 4.774 4.320 -0.000 0.000 0.255 91 K C -1.132 175.527 176.600 0.099 0.000 0.952 91 K CA -0.540 55.809 56.287 0.104 0.000 0.826 91 K CB 2.027 34.602 32.500 0.125 0.000 1.331 91 K HN 0.003 nan 8.250 nan 0.000 0.437 92 T N 2.057 116.649 114.554 0.062 0.000 2.928 92 T HA 0.455 4.805 4.350 -0.000 0.000 0.296 92 T C -2.607 172.106 174.700 0.021 0.000 1.000 92 T CA -1.545 60.578 62.100 0.039 0.000 0.989 92 T CB 1.052 69.933 68.868 0.022 0.000 1.005 92 T HN 0.224 nan 8.240 nan 0.000 0.442 93 P HA 0.250 nan 4.420 nan 0.000 0.269 93 P C -0.236 177.117 177.300 0.088 0.000 1.217 93 P CA -0.453 62.646 63.100 -0.001 0.000 0.783 93 P CB 0.383 32.062 31.700 -0.036 0.000 0.898 94 N N 0.059 118.833 118.700 0.123 0.000 2.353 94 N HA 0.016 4.755 4.740 -0.000 0.000 0.248 94 N C 0.081 175.793 175.510 0.337 0.000 1.240 94 N CA 0.446 53.658 53.050 0.270 0.000 0.862 94 N CB -0.086 38.627 38.487 0.377 0.000 1.086 94 N HN 0.244 nan 8.380 nan 0.000 0.453 95 S N 1.776 117.678 115.700 0.337 0.000 2.475 95 S HA 0.405 4.875 4.470 -0.000 0.000 0.281 95 S C 0.221 175.011 174.600 0.317 0.000 1.198 95 S CA -0.797 57.620 58.200 0.361 0.000 1.063 95 S CB 0.074 63.550 63.200 0.460 0.000 0.972 95 S HN 0.337 nan 8.310 nan 0.000 0.486 96 I N 4.896 125.582 120.570 0.194 0.000 2.452 96 I HA 0.162 4.331 4.170 -0.000 0.000 0.287 96 I C 1.182 177.276 176.117 -0.038 0.000 1.079 96 I CA -0.235 61.068 61.300 0.006 0.000 1.387 96 I CB 1.040 39.035 38.000 -0.008 0.000 1.404 96 I HN 0.846 nan 8.210 nan 0.000 0.522 97 A N 5.579 128.163 122.820 -0.394 0.000 2.014 97 A HA 0.665 4.985 4.320 -0.000 0.000 0.210 97 A C 0.882 178.270 177.584 -0.327 0.000 1.188 97 A CA 0.795 52.459 52.037 -0.622 0.000 0.731 97 A CB 0.236 18.383 19.000 -1.421 0.000 0.858 97 A HN 0.748 nan 8.150 nan 0.000 0.464 98 A N -1.165 121.490 122.820 -0.274 0.000 2.604 98 A HA 0.672 4.992 4.320 -0.000 0.000 0.295 98 A C -1.308 176.189 177.584 -0.145 0.000 1.067 98 A CA -0.247 51.686 52.037 -0.173 0.000 0.683 98 A CB 0.690 19.591 19.000 -0.165 0.000 1.281 98 A HN 0.692 nan 8.150 nan 0.000 0.407 99 I N 1.047 121.561 120.570 -0.093 0.000 2.686 99 I HA 0.698 4.867 4.170 -0.000 0.000 0.295 99 I C -0.317 175.769 176.117 -0.052 0.000 1.114 99 I CA -0.276 60.980 61.300 -0.073 0.000 1.038 99 I CB 2.271 40.251 38.000 -0.033 0.000 1.238 99 I HN 0.908 nan 8.210 nan 0.000 0.420 100 S N 7.247 122.917 115.700 -0.050 0.000 2.513 100 S HA 0.752 5.222 4.470 -0.000 0.000 0.299 100 S C -0.854 173.734 174.600 -0.020 0.000 1.087 100 S CA -0.870 57.310 58.200 -0.033 0.000 1.012 100 S CB 1.910 65.087 63.200 -0.039 0.000 1.044 100 S HN 0.622 nan 8.310 nan 0.000 0.485 101 M N 2.296 121.891 119.600 -0.010 0.000 2.326 101 M HA 0.777 5.257 4.480 -0.000 0.000 0.306 101 M C -0.411 175.887 176.300 -0.003 0.000 1.054 101 M CA -0.476 54.825 55.300 0.001 0.000 0.922 101 M CB 2.178 34.784 32.600 0.011 0.000 1.632 101 M HN 1.070 nan 8.290 nan 0.000 0.436 102 A N 0.000 122.819 122.820 -0.002 0.000 2.254 102 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 102 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 102 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 102 A HN 0.000 nan 8.150 nan 0.000 0.486