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 1s5f_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.704 174.700 0.007 0.000 1.109 1 T CA 0.000 62.105 62.100 0.008 0.000 1.349 1 T CB 0.000 68.874 68.868 0.010 0.000 0.612 2 P HA 0.602 nan 4.420 nan 0.000 0.278 2 P C 0.680 177.983 177.300 0.004 0.000 1.238 2 P CA -0.461 62.643 63.100 0.007 0.000 0.794 2 P CB 0.559 32.267 31.700 0.014 0.000 0.955 3 Q N 1.075 120.875 119.800 0.000 0.000 2.432 3 Q HA 0.074 4.414 4.340 -0.000 0.000 0.205 3 Q C 0.587 176.585 176.000 -0.004 0.000 0.945 3 Q CA 1.167 56.969 55.803 -0.002 0.000 0.924 3 Q CB -0.864 nan 28.738 nan 0.000 1.016 3 Q HN 0.870 nan 8.270 nan 0.000 0.503 4 N N -3.434 115.262 118.700 -0.006 0.000 2.934 4 N HA 0.378 5.118 4.740 -0.000 0.000 0.253 4 N C 0.211 175.711 175.510 -0.016 0.000 1.466 4 N CA -0.495 52.548 53.050 -0.011 0.000 0.858 4 N CB 0.539 39.018 38.487 -0.013 0.000 1.459 4 N HN -0.030 nan 8.380 nan 0.000 0.532 5 I N -0.484 120.070 120.570 -0.026 0.000 2.394 5 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 5 I C 0.966 177.057 176.117 -0.043 0.000 1.136 5 I CA 1.398 62.673 61.300 -0.041 0.000 1.425 5 I CB -0.050 37.919 38.000 -0.053 0.000 1.079 5 I HN 0.708 nan 8.210 nan 0.000 0.425 6 T N 0.421 114.954 114.554 -0.034 0.000 2.812 6 T HA -0.143 4.207 4.350 -0.000 0.000 0.264 6 T C 1.431 176.119 174.700 -0.020 0.000 1.042 6 T CA 1.485 63.565 62.100 -0.033 0.000 1.140 6 T CB -0.229 68.622 68.868 -0.028 0.000 0.870 6 T HN 0.357 nan 8.240 nan 0.000 0.445 7 D N 1.015 121.407 120.400 -0.012 0.000 2.144 7 D HA -0.007 4.633 4.640 -0.000 0.000 0.200 7 D C 2.038 178.345 176.300 0.012 0.000 0.978 7 D CA 0.467 54.465 54.000 -0.003 0.000 0.833 7 D CB -0.423 40.376 40.800 -0.003 0.000 0.961 7 D HN 0.249 nan 8.370 nan 0.000 0.470 8 L N 0.032 121.264 121.223 0.016 0.000 2.083 8 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 8 L C 2.342 179.270 176.870 0.096 0.000 1.083 8 L CA 1.253 56.126 54.840 0.054 0.000 0.752 8 L CB -0.107 41.963 42.059 0.017 0.000 0.899 8 L HN 0.077 nan 8.230 nan 0.000 0.433 9 c N -0.580 118.030 118.600 0.017 0.000 2.464 9 c HA 0.082 4.652 4.570 -0.000 0.000 0.278 9 c C 2.983 177.105 174.090 0.055 0.000 1.375 9 c CA 0.504 56.828 56.329 -0.008 0.000 1.761 9 c CB -0.966 41.495 42.510 -0.082 0.000 1.944 9 c HN 0.688 nan 8.230 nan 0.000 0.509 10 A N 0.129 122.970 122.820 0.034 0.000 2.019 10 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 10 A C 1.904 179.490 177.584 0.003 0.000 1.164 10 A CA 1.421 53.472 52.037 0.023 0.000 0.644 10 A CB -0.539 18.464 19.000 0.005 0.000 0.805 10 A HN 0.777 nan 8.150 nan 0.000 0.449 11 E N -1.825 118.373 120.200 -0.004 0.000 2.516 11 E HA -0.015 4.335 4.350 -0.000 0.000 0.199 11 E C -0.842 175.486 176.600 -0.452 0.000 1.069 11 E CA 0.190 56.474 56.400 -0.193 0.000 0.876 11 E CB -0.043 29.529 29.700 -0.213 0.000 0.843 11 E HN 0.757 nan 8.360 nan 0.000 0.530 12 Y N -0.614 119.624 120.300 -0.104 0.000 2.485 12 Y HA 0.317 4.867 4.550 0.000 0.000 0.345 12 Y C 0.160 176.060 175.900 -0.000 0.000 0.998 12 Y CA -0.870 57.188 58.100 -0.069 0.000 1.059 12 Y CB 1.270 39.732 38.460 0.004 0.000 1.234 12 Y HN -0.099 nan 8.280 nan 0.000 0.461 13 H N 0.445 119.652 119.070 0.228 0.000 2.495 13 H HA 0.260 4.816 4.556 -0.000 0.000 0.350 13 H C -0.417 175.047 175.328 0.227 0.000 1.202 13 H CA -0.943 55.201 56.048 0.160 0.000 1.322 13 H CB 0.604 30.428 29.762 0.104 0.000 1.544 13 H HN 0.697 nan 8.280 nan 0.000 0.565 14 N N 0.245 119.120 118.700 0.291 0.000 2.696 14 N HA -0.202 4.538 4.740 -0.000 0.000 0.256 14 N C -1.158 174.497 175.510 0.241 0.000 1.031 14 N CA 0.940 54.126 53.050 0.226 0.000 0.730 14 N CB -0.628 37.996 38.487 0.228 0.000 0.894 14 N HN 0.454 nan 8.380 nan 0.000 0.544 15 T N -0.461 114.162 114.554 0.115 0.000 2.792 15 T HA 0.673 5.023 4.350 -0.000 0.000 0.303 15 T C -2.065 172.598 174.700 -0.061 0.000 1.310 15 T CA -0.635 61.455 62.100 -0.017 0.000 1.007 15 T CB 1.946 70.769 68.868 -0.074 0.000 1.335 15 T HN 0.365 nan 8.240 nan 0.000 0.504 16 Q N 2.087 121.812 119.800 -0.124 0.000 2.686 16 Q HA 0.369 4.709 4.340 -0.000 0.000 0.266 16 Q C -2.019 173.882 176.000 -0.166 0.000 0.965 16 Q CA -0.737 54.982 55.803 -0.140 0.000 0.894 16 Q CB 1.118 29.756 28.738 -0.166 0.000 1.583 16 Q HN 0.554 nan 8.270 nan 0.000 0.405 17 I N 2.801 123.267 120.570 -0.172 0.000 2.428 17 I HA 0.369 4.539 4.170 -0.000 0.000 0.296 17 I C -0.520 175.456 176.117 -0.236 0.000 0.985 17 I CA -0.348 60.863 61.300 -0.149 0.000 1.260 17 I CB 1.182 39.122 38.000 -0.100 0.000 1.389 17 I HN 0.712 nan 8.210 nan 0.000 0.484 18 H N 2.419 121.459 119.070 -0.051 0.000 2.547 18 H HA 0.336 4.892 4.556 0.000 0.000 0.342 18 H C -0.455 174.821 175.328 -0.087 0.000 1.048 18 H CA -0.283 55.746 56.048 -0.031 0.000 1.204 18 H CB 1.587 31.352 29.762 0.005 0.000 1.493 18 H HN 0.391 nan 8.280 nan 0.000 0.511 19 T N 5.546 120.124 114.554 0.039 0.000 2.738 19 T HA 0.115 4.465 4.350 -0.000 0.000 0.298 19 T C 0.791 175.463 174.700 -0.046 0.000 0.962 19 T CA -0.493 61.596 62.100 -0.018 0.000 0.972 19 T CB 0.439 69.297 68.868 -0.017 0.000 0.928 19 T HN 0.330 nan 8.240 nan 0.000 0.474 20 L N 3.104 124.253 121.223 -0.123 0.000 2.269 20 L HA 0.274 4.614 4.340 -0.000 0.000 0.200 20 L C 1.163 177.972 176.870 -0.102 0.000 1.069 20 L CA 0.832 55.544 54.840 -0.213 0.000 0.804 20 L CB -1.397 40.344 42.059 -0.530 0.000 0.987 20 L HN 0.737 nan 8.230 nan 0.000 0.468 21 N N 1.213 119.877 118.700 -0.060 0.000 2.699 21 N HA -0.228 4.512 4.740 -0.000 0.000 0.256 21 N C -0.641 174.885 175.510 0.027 0.000 0.993 21 N CA 0.628 53.674 53.050 -0.008 0.000 0.759 21 N CB -0.645 37.840 38.487 -0.003 0.000 0.906 21 N HN 0.356 nan 8.380 nan 0.000 0.541 22 D N -0.345 120.093 120.400 0.063 0.000 2.717 22 D HA 0.158 4.798 4.640 -0.000 0.000 0.223 22 D C -0.906 175.566 176.300 0.287 0.000 1.240 22 D CA -0.837 53.258 54.000 0.157 0.000 0.801 22 D CB 1.096 42.004 40.800 0.180 0.000 1.556 22 D HN 0.188 nan 8.370 nan 0.000 0.462 23 K N 1.844 122.386 120.400 0.238 0.000 2.336 23 K HA 0.253 4.573 4.320 -0.000 0.000 0.262 23 K C 0.030 176.807 176.600 0.295 0.000 0.992 23 K CA -0.274 56.147 56.287 0.223 0.000 0.927 23 K CB 0.617 33.182 32.500 0.109 0.000 0.956 23 K HN 0.416 nan 8.250 nan 0.000 0.495 24 I N 2.507 123.158 120.570 0.135 0.000 2.556 24 I HA -0.049 4.121 4.170 -0.000 0.000 0.284 24 I C 1.077 177.258 176.117 0.108 0.000 1.114 24 I CA -0.202 61.025 61.300 -0.122 0.000 1.418 24 I CB 0.307 38.253 38.000 -0.090 0.000 1.394 24 I HN 0.668 nan 8.210 nan 0.000 0.552 25 F N 5.335 125.237 119.950 -0.080 0.000 2.163 25 F HA -0.052 4.475 4.527 -0.000 0.000 0.297 25 F C 1.276 177.126 175.800 0.084 0.000 1.094 25 F CA 0.760 58.792 58.000 0.054 0.000 1.290 25 F CB 0.305 39.326 39.000 0.035 0.000 1.017 25 F HN 0.523 nan 8.300 nan 0.000 0.483 26 S N -1.487 114.223 115.700 0.016 0.000 2.541 26 S HA 0.393 4.863 4.470 -0.000 0.000 0.271 26 S C -1.579 172.833 174.600 -0.313 0.000 1.133 26 S CA -0.643 57.423 58.200 -0.222 0.000 0.876 26 S CB 1.515 64.697 63.200 -0.031 0.000 1.105 26 S HN 0.192 nan 8.310 nan 0.000 0.470 27 Y N 1.473 121.330 120.300 -0.739 0.000 2.364 27 Y HA 0.683 5.233 4.550 -0.000 0.000 0.340 27 Y C -0.703 175.005 175.900 -0.320 0.000 0.975 27 Y CA -0.123 57.672 58.100 -0.508 0.000 1.089 27 Y CB 2.156 40.240 38.460 -0.626 0.000 1.192 27 Y HN 0.894 nan 8.280 nan 0.000 0.454 28 T N 6.143 120.185 114.554 -0.854 0.000 2.893 28 T HA 0.397 4.747 4.350 -0.000 0.000 0.293 28 T C -1.563 172.669 174.700 -0.780 0.000 1.027 28 T CA -0.843 60.886 62.100 -0.619 0.000 0.988 28 T CB 1.637 70.311 68.868 -0.323 0.000 1.043 28 T HN 0.669 nan 8.240 nan 0.000 0.461 29 E N 1.100 121.017 120.200 -0.471 0.000 2.308 29 E HA 0.574 4.924 4.350 -0.000 0.000 0.275 29 E C -1.589 174.925 176.600 -0.142 0.000 0.890 29 E CA -0.536 55.680 56.400 -0.306 0.000 0.754 29 E CB 1.802 31.400 29.700 -0.170 0.000 1.207 29 E HN 0.535 nan 8.360 nan 0.000 0.426 30 S N 4.211 119.854 115.700 -0.096 0.000 2.547 30 S HA 0.341 4.811 4.470 -0.000 0.000 0.281 30 S C 0.106 174.685 174.600 -0.035 0.000 1.118 30 S CA -0.800 57.363 58.200 -0.061 0.000 0.947 30 S CB 1.025 64.187 63.200 -0.063 0.000 1.053 30 S HN 0.573 nan 8.310 nan 0.000 0.482 31 L N 2.407 123.615 121.223 -0.024 0.000 2.693 31 L HA 0.620 4.960 4.340 -0.000 0.000 0.235 31 L C 0.645 177.505 176.870 -0.016 0.000 1.127 31 L CA -0.164 54.666 54.840 -0.015 0.000 0.914 31 L CB -0.951 41.103 42.059 -0.008 0.000 1.193 31 L HN 0.643 nan 8.230 nan 0.000 0.502 32 A N 1.408 124.217 122.820 -0.019 0.000 2.531 32 A HA 0.442 4.762 4.320 -0.000 0.000 0.236 32 A C 1.040 178.616 177.584 -0.015 0.000 1.062 32 A CA 0.511 52.538 52.037 -0.017 0.000 0.760 32 A CB -0.249 18.739 19.000 -0.019 0.000 0.995 32 A HN 0.521 nan 8.150 nan 0.000 0.501 33 G N 0.407 109.200 108.800 -0.012 0.000 2.321 33 G HA2 0.374 4.334 3.960 -0.000 0.000 0.237 33 G HA3 0.374 4.334 3.960 -0.000 0.000 0.237 33 G C 0.776 175.670 174.900 -0.010 0.000 1.282 33 G CA 0.408 45.502 45.100 -0.010 0.000 0.886 33 G HN 1.600 nan 8.290 nan 0.000 0.528 34 K N 0.121 120.515 120.400 -0.010 0.000 3.349 34 K HA -0.189 4.131 4.320 -0.000 0.000 0.310 34 K C 1.179 177.773 176.600 -0.010 0.000 1.267 34 K CA 1.948 58.230 56.287 -0.009 0.000 0.920 34 K CB -1.343 31.154 32.500 -0.006 0.000 1.240 34 K HN 0.773 nan 8.250 nan 0.000 0.453 35 R N 0.089 120.581 120.500 -0.014 0.000 2.617 35 R HA 0.235 4.575 4.340 -0.000 0.000 0.432 35 R C -1.298 174.988 176.300 -0.023 0.000 1.018 35 R CA -0.240 55.850 56.100 -0.018 0.000 1.077 35 R CB 0.567 30.855 30.300 -0.020 0.000 1.394 35 R HN 0.430 nan 8.270 nan 0.000 0.608 36 E N 1.817 122.005 120.200 -0.021 0.000 1.963 36 E HA 0.333 4.683 4.350 -0.000 0.000 0.274 36 E C 0.182 176.768 176.600 -0.023 0.000 1.061 36 E CA 0.020 56.406 56.400 -0.022 0.000 0.847 36 E CB 0.540 30.229 29.700 -0.019 0.000 1.083 36 E HN 0.300 nan 8.360 nan 0.000 0.402 37 M N -0.423 119.159 119.600 -0.029 0.000 2.880 37 M HA 0.850 5.329 4.480 -0.000 0.000 0.269 37 M C -1.576 174.692 176.300 -0.053 0.000 1.248 37 M CA -1.278 54.006 55.300 -0.026 0.000 0.821 37 M CB 1.658 34.246 32.600 -0.019 0.000 1.650 37 M HN 0.195 nan 8.290 nan 0.000 0.479 38 A N 1.016 123.811 122.820 -0.041 0.000 2.374 38 A HA 0.914 5.234 4.320 -0.000 0.000 0.317 38 A C -1.195 176.335 177.584 -0.089 0.000 1.094 38 A CA -0.780 51.186 52.037 -0.118 0.000 0.765 38 A CB 1.668 20.670 19.000 0.003 0.000 1.268 38 A HN 0.738 nan 8.150 nan 0.000 0.438 39 I N 2.726 123.186 120.570 -0.183 0.000 2.499 39 I HA 0.493 4.663 4.170 -0.000 0.000 0.288 39 I C -0.253 175.800 176.117 -0.106 0.000 1.048 39 I CA -0.481 60.764 61.300 -0.092 0.000 1.062 39 I CB 0.987 38.927 38.000 -0.100 0.000 1.238 39 I HN 0.797 nan 8.210 nan 0.000 0.426 40 I N 2.245 122.825 120.570 0.017 0.000 2.603 40 I HA 0.925 5.095 4.170 -0.000 0.000 0.300 40 I C 0.139 176.259 176.117 0.006 0.000 1.017 40 I CA -0.327 60.969 61.300 -0.007 0.000 1.098 40 I CB 2.456 40.462 38.000 0.010 0.000 1.279 40 I HN 0.716 nan 8.210 nan 0.000 0.437 41 T N 0.986 115.497 114.554 -0.071 0.000 2.926 41 T HA 0.713 5.063 4.350 -0.000 0.000 0.289 41 T C -0.774 173.828 174.700 -0.163 0.000 1.054 41 T CA -0.516 61.580 62.100 -0.005 0.000 1.015 41 T CB 1.803 70.702 68.868 0.050 0.000 1.167 41 T HN 0.497 nan 8.240 nan 0.000 0.526 42 F N -0.740 119.305 119.950 0.158 0.000 2.618 42 F HA 0.680 5.207 4.527 0.000 0.000 0.332 42 F C 1.934 177.748 175.800 0.023 0.000 1.061 42 F CA -0.914 57.191 58.000 0.174 0.000 0.974 42 F CB 0.996 40.091 39.000 0.159 0.000 1.310 42 F HN 0.801 nan 8.300 nan 0.000 0.491 43 K N 0.232 120.761 120.400 0.215 0.000 2.152 43 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 43 K C 0.932 177.464 176.600 -0.114 0.000 1.048 43 K CA 2.005 58.235 56.287 -0.094 0.000 0.933 43 K CB -1.339 31.202 32.500 0.069 0.000 0.721 43 K HN 0.692 nan 8.250 nan 0.000 0.447 44 N N -0.587 118.122 118.700 0.014 0.000 2.413 44 N HA 0.197 4.937 4.740 -0.000 0.000 0.207 44 N C 1.194 176.687 175.510 -0.029 0.000 1.206 44 N CA 0.832 53.876 53.050 -0.009 0.000 0.832 44 N CB -0.042 38.457 38.487 0.020 0.000 1.037 44 N HN 0.659 nan 8.380 nan 0.000 0.467 45 G N -1.157 107.607 108.800 -0.060 0.000 2.284 45 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.247 45 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.247 45 G C 0.317 175.173 174.900 -0.074 0.000 1.012 45 G CA 0.152 45.205 45.100 -0.078 0.000 0.618 45 G HN 0.902 nan 8.290 nan 0.000 0.521 46 A N 0.848 123.644 122.820 -0.041 0.000 2.522 46 A HA 0.571 4.891 4.320 -0.000 0.000 0.256 46 A C 0.618 178.056 177.584 -0.243 0.000 1.086 46 A CA 1.631 53.559 52.037 -0.182 0.000 0.763 46 A CB 0.169 19.090 19.000 -0.133 0.000 1.024 46 A HN 0.732 nan 8.150 nan 0.000 0.502 47 T N 2.458 116.708 114.554 -0.507 0.000 2.888 47 T HA 0.709 5.059 4.350 -0.000 0.000 0.284 47 T C -0.898 173.359 174.700 -0.739 0.000 1.017 47 T CA 0.159 62.020 62.100 -0.398 0.000 1.022 47 T CB 0.375 69.106 68.868 -0.228 0.000 1.013 47 T HN 0.396 nan 8.240 nan 0.000 0.465 48 F N 1.202 121.176 119.950 0.039 0.000 2.613 48 F HA 0.504 5.031 4.527 -0.000 0.000 0.310 48 F C -0.108 175.728 175.800 0.059 0.000 1.085 48 F CA -1.093 56.949 58.000 0.070 0.000 0.945 48 F CB 2.025 41.100 39.000 0.125 0.000 1.298 48 F HN 0.456 nan 8.300 nan 0.000 0.455 49 Q N 0.302 120.274 119.800 0.288 0.000 2.387 49 Q HA 0.826 5.166 4.340 -0.000 0.000 0.273 49 Q C -1.941 174.176 176.000 0.195 0.000 1.089 49 Q CA -1.145 54.765 55.803 0.179 0.000 0.824 49 Q CB 2.575 31.389 28.738 0.127 0.000 1.367 49 Q HN 0.422 nan 8.270 nan 0.000 0.443 50 V N 2.128 122.124 119.914 0.138 0.000 2.383 50 V HA 0.178 4.298 4.120 -0.000 0.000 0.275 50 V C 0.101 176.253 176.094 0.096 0.000 1.036 50 V CA -0.459 61.920 62.300 0.132 0.000 0.889 50 V CB 0.888 32.774 31.823 0.104 0.000 0.985 50 V HN 0.786 nan 8.190 nan 0.000 0.459 51 E N 2.477 122.748 120.200 0.119 0.000 2.422 51 E HA 0.178 4.528 4.350 -0.000 0.000 0.260 51 E C -0.441 176.154 176.600 -0.009 0.000 1.108 51 E CA -0.360 56.089 56.400 0.081 0.000 0.943 51 E CB 1.062 30.856 29.700 0.156 0.000 0.961 51 E HN 0.493 nan 8.360 nan 0.000 0.443 52 V N 4.025 123.933 119.914 -0.009 0.000 2.637 52 V HA 0.060 4.180 4.120 -0.000 0.000 0.296 52 V C -2.029 174.001 176.094 -0.107 0.000 1.046 52 V CA -1.317 60.956 62.300 -0.044 0.000 1.066 52 V CB 0.374 32.186 31.823 -0.017 0.000 0.968 52 V HN 0.615 nan 8.190 nan 0.000 0.483 53 P HA 0.383 nan 4.420 nan 0.000 0.268 53 P C 0.214 177.477 177.300 -0.062 0.000 1.204 53 P CA 0.466 63.417 63.100 -0.248 0.000 0.768 53 P CB 0.767 32.360 31.700 -0.179 0.000 0.842 54 G N 0.324 109.159 108.800 0.058 0.000 2.815 54 G HA2 0.346 4.306 3.960 -0.000 0.000 0.305 54 G HA3 0.346 4.306 3.960 -0.000 0.000 0.305 54 G C 0.817 175.781 174.900 0.106 0.000 1.277 54 G CA -0.009 45.140 45.100 0.082 0.000 0.795 54 G HN 0.329 nan 8.290 nan 0.000 0.528 55 S N -0.281 115.451 115.700 0.053 0.000 2.419 55 S HA -0.207 4.263 4.470 -0.000 0.000 0.233 55 S C 2.025 176.628 174.600 0.004 0.000 1.016 55 S CA 2.030 60.246 58.200 0.026 0.000 0.974 55 S CB -0.333 62.871 63.200 0.006 0.000 0.786 55 S HN 0.761 nan 8.310 nan 0.000 0.492 56 Q N 1.437 121.222 119.800 -0.025 0.000 2.291 56 Q HA -0.097 4.243 4.340 -0.000 0.000 0.205 56 Q C -0.312 175.517 176.000 -0.285 0.000 0.970 56 Q CA 1.079 56.780 55.803 -0.170 0.000 0.876 56 Q CB -0.689 27.887 28.738 -0.271 0.000 0.935 56 Q HN 0.736 nan 8.270 nan 0.000 0.455 57 H N 1.277 120.301 119.070 -0.075 0.000 2.487 57 H HA 0.430 4.986 4.556 0.000 0.000 0.333 57 H C 0.234 175.552 175.328 -0.017 0.000 1.114 57 H CA -0.583 55.435 56.048 -0.051 0.000 1.310 57 H CB 1.075 30.813 29.762 -0.040 0.000 1.462 57 H HN 0.267 nan 8.280 nan 0.000 0.516 58 I N -1.139 119.489 120.570 0.097 0.000 2.970 58 I HA 0.226 4.396 4.170 -0.000 0.000 0.310 58 I C 0.510 176.676 176.117 0.081 0.000 1.010 58 I CA -0.702 60.641 61.300 0.071 0.000 1.228 58 I CB 0.959 38.993 38.000 0.057 0.000 1.433 58 I HN 0.391 nan 8.210 nan 0.000 0.573 59 D N 1.157 121.591 120.400 0.056 0.000 2.178 59 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 59 D C 2.278 178.607 176.300 0.048 0.000 0.980 59 D CA 1.927 55.955 54.000 0.046 0.000 0.842 59 D CB -0.063 40.757 40.800 0.033 0.000 0.948 59 D HN 0.777 nan 8.370 nan 0.000 0.472 60 S N -0.070 115.662 115.700 0.055 0.000 2.453 60 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 60 S C 1.763 176.403 174.600 0.068 0.000 1.005 60 S CA 0.532 58.765 58.200 0.055 0.000 0.949 60 S CB -0.204 63.030 63.200 0.056 0.000 0.774 60 S HN 0.249 nan 8.310 nan 0.000 0.510 61 Q N 0.804 120.658 119.800 0.091 0.000 2.297 61 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 61 Q C 2.127 178.171 176.000 0.073 0.000 0.962 61 Q CA 0.958 56.830 55.803 0.115 0.000 0.879 61 Q CB -0.152 28.705 28.738 0.198 0.000 0.947 61 Q HN 0.553 nan 8.270 nan 0.000 0.462 62 K N 1.304 121.731 120.400 0.044 0.000 2.103 62 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 62 K C 1.956 178.561 176.600 0.008 0.000 1.048 62 K CA 1.713 58.003 56.287 0.005 0.000 0.930 62 K CB -0.282 32.220 32.500 0.003 0.000 0.716 62 K HN 0.511 nan 8.250 nan 0.000 0.444 63 K N 0.153 120.566 120.400 0.022 0.000 2.155 63 K HA 0.094 4.414 4.320 -0.000 0.000 0.203 63 K C 2.283 178.898 176.600 0.025 0.000 1.052 63 K CA 1.360 57.660 56.287 0.021 0.000 0.948 63 K CB -0.250 32.263 32.500 0.022 0.000 0.728 63 K HN 0.169 nan 8.250 nan 0.000 0.448 64 A N 1.385 124.227 122.820 0.037 0.000 2.016 64 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 64 A C 2.046 179.657 177.584 0.046 0.000 1.162 64 A CA 0.512 52.575 52.037 0.044 0.000 0.662 64 A CB -0.400 18.636 19.000 0.060 0.000 0.812 64 A HN 0.284 nan 8.150 nan 0.000 0.450 65 I N -0.306 120.286 120.570 0.036 0.000 2.202 65 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 65 I C 2.318 178.448 176.117 0.022 0.000 1.091 65 I CA 1.081 62.394 61.300 0.023 0.000 1.368 65 I CB -0.133 37.838 38.000 -0.048 0.000 1.058 65 I HN 0.240 nan 8.210 nan 0.000 0.410 66 E N 0.448 120.656 120.200 0.013 0.000 2.106 66 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 66 E C 2.135 178.750 176.600 0.025 0.000 0.984 66 E CA 0.812 57.223 56.400 0.018 0.000 0.806 66 E CB -0.375 29.331 29.700 0.011 0.000 0.750 66 E HN 0.414 nan 8.360 nan 0.000 0.458 67 R N 0.384 120.898 120.500 0.024 0.000 2.091 67 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 67 R C 2.257 178.574 176.300 0.027 0.000 1.136 67 R CA 1.715 57.829 56.100 0.022 0.000 0.959 67 R CB -0.173 30.140 30.300 0.022 0.000 0.856 67 R HN 0.062 nan 8.270 nan 0.000 0.437 68 M N 0.822 120.446 119.600 0.039 0.000 2.254 68 M HA -0.043 4.437 4.480 -0.000 0.000 0.265 68 M C 1.490 177.829 176.300 0.064 0.000 1.066 68 M CA 1.722 57.051 55.300 0.049 0.000 1.123 68 M CB 0.155 32.793 32.600 0.062 0.000 1.388 68 M HN -0.001 nan 8.290 nan 0.000 0.425 69 K N -0.152 120.291 120.400 0.072 0.000 2.155 69 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 69 K C 1.457 178.098 176.600 0.069 0.000 1.052 69 K CA 1.288 57.642 56.287 0.112 0.000 0.948 69 K CB -0.152 32.414 32.500 0.110 0.000 0.728 69 K HN 0.363 nan 8.250 nan 0.000 0.448 70 D N 0.128 120.544 120.400 0.027 0.000 2.097 70 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 70 D C 1.838 178.114 176.300 -0.040 0.000 0.984 70 D CA 1.335 55.328 54.000 -0.012 0.000 0.826 70 D CB -0.430 40.367 40.800 -0.004 0.000 0.973 70 D HN 0.077 nan 8.370 nan 0.000 0.460 71 T N 1.399 115.945 114.554 -0.013 0.000 2.720 71 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 71 T C 2.215 176.897 174.700 -0.030 0.000 1.037 71 T CA 0.693 62.783 62.100 -0.015 0.000 1.144 71 T CB -0.253 68.619 68.868 0.006 0.000 0.864 71 T HN 0.113 nan 8.240 nan 0.000 0.444 72 L N 0.321 121.533 121.223 -0.018 0.000 2.072 72 L HA 0.016 4.356 4.340 -0.000 0.000 0.205 72 L C 2.848 179.582 176.870 -0.226 0.000 1.079 72 L CA 1.130 55.962 54.840 -0.015 0.000 0.752 72 L CB -0.511 41.624 42.059 0.128 0.000 0.906 72 L HN 0.154 nan 8.230 nan 0.000 0.436 73 R N 0.628 120.824 120.500 -0.507 0.000 2.083 73 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 73 R C 2.135 178.230 176.300 -0.342 0.000 1.137 73 R CA 1.890 57.443 56.100 -0.912 0.000 0.951 73 R CB -0.217 29.665 30.300 -0.697 0.000 0.851 73 R HN 0.232 nan 8.270 nan 0.000 0.434 74 I N 0.296 120.753 120.570 -0.189 0.000 3.419 74 I HA 0.080 4.250 4.170 -0.000 0.000 0.286 74 I C 1.773 177.845 176.117 -0.076 0.000 1.268 74 I CA 0.574 61.810 61.300 -0.107 0.000 1.414 74 I CB 0.465 38.417 38.000 -0.079 0.000 1.074 74 I HN 0.281 nan 8.210 nan 0.000 0.457 75 A N -0.347 122.440 122.820 -0.055 0.000 1.935 75 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 75 A C 2.195 179.769 177.584 -0.016 0.000 1.178 75 A CA 1.162 53.185 52.037 -0.022 0.000 0.640 75 A CB -0.958 18.049 19.000 0.011 0.000 0.825 75 A HN 0.537 nan 8.150 nan 0.000 0.447 76 Y N 0.798 121.027 120.300 -0.118 0.000 2.128 76 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 76 Y C 1.838 177.681 175.900 -0.096 0.000 1.154 76 Y CA 2.032 60.068 58.100 -0.107 0.000 1.149 76 Y CB -0.413 37.970 38.460 -0.128 0.000 0.976 76 Y HN 0.201 nan 8.280 nan 0.000 0.505 77 L N -0.293 120.741 121.223 -0.316 0.000 2.072 77 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 77 L C 2.442 179.142 176.870 -0.282 0.000 1.079 77 L CA 1.861 56.471 54.840 -0.382 0.000 0.752 77 L CB -0.943 41.025 42.059 -0.150 0.000 0.906 77 L HN 0.397 nan 8.230 nan 0.000 0.436 78 T N -3.614 110.835 114.554 -0.175 0.000 3.163 78 T HA -0.056 4.294 4.350 -0.000 0.000 0.260 78 T C 0.639 175.268 174.700 -0.119 0.000 1.156 78 T CA 0.167 62.194 62.100 -0.122 0.000 1.072 78 T CB -0.308 68.514 68.868 -0.076 0.000 0.937 78 T HN 0.425 nan 8.240 nan 0.000 0.528 79 E N 0.094 120.194 120.200 -0.165 0.000 2.476 79 E HA -0.183 4.167 4.350 -0.000 0.000 0.251 79 E C 0.197 176.771 176.600 -0.043 0.000 1.130 79 E CA 0.030 56.357 56.400 -0.122 0.000 0.736 79 E CB -2.088 27.540 29.700 -0.120 0.000 1.298 79 E HN 0.850 nan 8.360 nan 0.000 0.400 80 A N 1.531 124.335 122.820 -0.027 0.000 2.450 80 A HA 0.277 4.597 4.320 -0.000 0.000 0.255 80 A C 0.379 177.991 177.584 0.046 0.000 1.096 80 A CA 0.036 52.076 52.037 0.005 0.000 0.778 80 A CB 0.548 19.549 19.000 0.001 0.000 1.031 80 A HN 0.216 nan 8.150 nan 0.000 0.494 81 K N 2.451 122.879 120.400 0.047 0.000 2.349 81 K HA 0.335 4.655 4.320 -0.000 0.000 0.288 81 K C -0.275 176.369 176.600 0.073 0.000 1.058 81 K CA -0.256 56.074 56.287 0.071 0.000 0.953 81 K CB 0.639 33.169 32.500 0.049 0.000 0.997 81 K HN 0.758 nan 8.250 nan 0.000 0.477 82 V N 3.262 123.244 119.914 0.114 0.000 2.406 82 V HA 0.192 4.312 4.120 -0.000 0.000 0.272 82 V C 0.911 177.021 176.094 0.026 0.000 1.043 82 V CA -0.136 62.216 62.300 0.087 0.000 0.915 82 V CB 1.404 33.325 31.823 0.163 0.000 0.988 82 V HN 1.097 nan 8.190 nan 0.000 0.466 83 E N 4.891 125.092 120.200 0.003 0.000 2.015 83 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 83 E C 0.347 176.919 176.600 -0.046 0.000 0.991 83 E CA 1.040 57.429 56.400 -0.018 0.000 0.802 83 E CB 0.303 29.994 29.700 -0.014 0.000 0.759 83 E HN 0.813 nan 8.360 nan 0.000 0.447 84 K N -0.309 120.060 120.400 -0.052 0.000 2.508 84 K HA 0.474 4.794 4.320 -0.000 0.000 0.260 84 K C -1.397 175.144 176.600 -0.099 0.000 0.949 84 K CA -0.576 55.667 56.287 -0.073 0.000 0.834 84 K CB 2.215 34.681 32.500 -0.057 0.000 1.365 84 K HN -0.033 nan 8.250 nan 0.000 0.437 85 L N 1.604 122.746 121.223 -0.135 0.000 2.349 85 L HA 0.414 4.754 4.340 -0.000 0.000 0.278 85 L C -0.630 176.163 176.870 -0.129 0.000 0.996 85 L CA -0.933 53.796 54.840 -0.184 0.000 0.825 85 L CB 1.768 43.582 42.059 -0.408 0.000 1.243 85 L HN 0.684 nan 8.230 nan 0.000 0.412 86 c N 5.635 124.141 118.600 -0.157 0.000 2.499 86 c HA 0.731 5.301 4.570 -0.000 0.000 0.386 86 c C 0.371 174.309 174.090 -0.254 0.000 1.293 86 c CA -0.337 55.874 56.329 -0.198 0.000 1.884 86 c CB -0.185 42.176 42.510 -0.249 0.000 2.509 86 c HN 0.656 nan 8.230 nan 0.000 0.566 87 V N 4.404 124.196 119.914 -0.203 0.000 3.160 87 V HA 0.720 4.840 4.120 -0.000 0.000 0.310 87 V C -1.195 174.775 176.094 -0.207 0.000 1.181 87 V CA -0.893 61.330 62.300 -0.128 0.000 1.047 87 V CB 1.835 33.791 31.823 0.223 0.000 1.068 87 V HN 0.908 nan 8.190 nan 0.000 0.441 88 W N 3.149 124.480 121.300 0.052 0.000 2.314 88 W HA 0.397 5.057 4.660 -0.000 0.000 0.310 88 W C 0.461 176.948 176.519 -0.053 0.000 1.075 88 W CA -0.333 57.017 57.345 0.008 0.000 1.253 88 W CB 1.627 31.105 29.460 0.030 0.000 1.238 88 W HN 1.006 nan 8.180 nan 0.000 0.440 89 N N 1.282 119.977 118.700 -0.009 0.000 2.398 89 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 89 N C 0.439 175.940 175.510 -0.016 0.000 1.122 89 N CA 0.278 53.100 53.050 -0.379 0.000 0.866 89 N CB -0.408 37.805 38.487 -0.455 0.000 0.970 89 N HN 0.268 nan 8.380 nan 0.000 0.462 90 N N 0.110 118.880 118.700 0.116 0.000 2.276 90 N HA 0.029 4.769 4.740 -0.000 0.000 0.212 90 N C -0.580 175.011 175.510 0.134 0.000 1.127 90 N CA -0.023 53.099 53.050 0.119 0.000 0.834 90 N CB 0.254 38.795 38.487 0.090 0.000 1.014 90 N HN -0.038 nan 8.380 nan 0.000 0.491 91 K N -0.396 120.128 120.400 0.206 0.000 2.400 91 K HA 0.501 4.821 4.320 -0.000 0.000 0.246 91 K C -0.781 175.963 176.600 0.239 0.000 0.995 91 K CA -0.468 55.931 56.287 0.187 0.000 0.840 91 K CB 1.393 33.998 32.500 0.174 0.000 1.293 91 K HN -0.076 nan 8.250 nan 0.000 0.445 92 T N 3.023 117.658 114.554 0.135 0.000 2.930 92 T HA 0.361 4.711 4.350 -0.000 0.000 0.313 92 T C -2.172 172.544 174.700 0.028 0.000 1.019 92 T CA -1.149 60.991 62.100 0.067 0.000 1.004 92 T CB 1.366 70.255 68.868 0.035 0.000 0.987 92 T HN 0.381 nan 8.240 nan 0.000 0.456 93 P HA 0.330 nan 4.420 nan 0.000 0.277 93 P C -0.480 176.900 177.300 0.133 0.000 1.271 93 P CA -0.660 62.409 63.100 -0.052 0.000 0.795 93 P CB 0.533 32.165 31.700 -0.114 0.000 1.101 94 H N -0.758 118.383 119.070 0.119 0.000 3.001 94 H HA 0.311 4.867 4.556 0.000 0.000 0.334 94 H C 0.354 175.900 175.328 0.363 0.000 1.034 94 H CA -0.159 56.053 56.048 0.274 0.000 1.420 94 H CB -0.322 29.668 29.762 0.380 0.000 1.405 94 H HN 0.477 nan 8.280 nan 0.000 0.593 95 A N 4.724 127.840 122.820 0.493 0.000 2.301 95 A HA 0.423 4.743 4.320 -0.000 0.000 0.312 95 A C 0.385 178.233 177.584 0.440 0.000 1.182 95 A CA -0.729 51.576 52.037 0.447 0.000 0.826 95 A CB 0.295 19.554 19.000 0.433 0.000 1.134 95 A HN 0.701 nan 8.150 nan 0.000 0.501 96 I N 1.994 122.752 120.570 0.314 0.000 2.588 96 I HA 0.221 4.391 4.170 -0.000 0.000 0.283 96 I C 1.250 177.433 176.117 0.109 0.000 1.119 96 I CA 0.211 61.592 61.300 0.135 0.000 1.419 96 I CB 1.542 39.594 38.000 0.086 0.000 1.394 96 I HN 0.792 nan 8.210 nan 0.000 0.562 97 A N 5.070 127.746 122.820 -0.240 0.000 2.070 97 A HA 0.737 5.057 4.320 -0.000 0.000 0.202 97 A C 0.694 178.115 177.584 -0.272 0.000 1.277 97 A CA 0.620 52.354 52.037 -0.505 0.000 0.872 97 A CB 0.358 18.532 19.000 -1.378 0.000 0.933 97 A HN 0.768 nan 8.150 nan 0.000 0.475 98 A N -1.005 121.682 122.820 -0.221 0.000 2.610 98 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 98 A C -1.431 176.089 177.584 -0.106 0.000 1.086 98 A CA -0.245 51.711 52.037 -0.135 0.000 0.677 98 A CB 0.614 19.525 19.000 -0.147 0.000 1.278 98 A HN 0.661 nan 8.150 nan 0.000 0.414 99 I N 0.849 121.380 120.570 -0.065 0.000 2.730 99 I HA 0.693 4.863 4.170 -0.000 0.000 0.298 99 I C -0.231 175.865 176.117 -0.035 0.000 1.089 99 I CA -0.357 60.913 61.300 -0.049 0.000 1.041 99 I CB 2.286 40.276 38.000 -0.017 0.000 1.235 99 I HN 0.910 nan 8.210 nan 0.000 0.423 100 S N 7.251 122.932 115.700 -0.031 0.000 2.536 100 S HA 0.739 5.209 4.470 -0.000 0.000 0.298 100 S C -0.851 173.746 174.600 -0.005 0.000 1.083 100 S CA -0.897 57.291 58.200 -0.019 0.000 0.995 100 S CB 1.933 65.118 63.200 -0.025 0.000 1.058 100 S HN 0.581 nan 8.310 nan 0.000 0.488 101 M N 2.195 121.795 119.600 0.001 0.000 2.259 101 M HA 0.740 5.220 4.480 -0.000 0.000 0.304 101 M C -0.771 175.533 176.300 0.006 0.000 1.019 101 M CA -0.575 54.732 55.300 0.010 0.000 0.922 101 M CB 1.998 34.606 32.600 0.013 0.000 1.600 101 M HN 1.007 nan 8.290 nan 0.000 0.433 102 A N 3.151 125.976 122.820 0.008 0.000 2.589 102 A HA 0.800 5.120 4.320 -0.000 0.000 0.296 102 A C -0.618 176.971 177.584 0.008 0.000 1.062 102 A CA -0.778 51.262 52.037 0.005 0.000 0.686 102 A CB 1.283 20.283 19.000 0.000 0.000 1.282 102 A HN 0.950 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.492 38.487 0.008 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667