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 1pzk_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 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.873 68.868 0.008 0.000 0.612 2 P HA 0.326 nan 4.420 nan 0.000 0.269 2 P C 0.133 177.431 177.300 -0.004 0.000 1.209 2 P CA -0.315 62.784 63.100 -0.002 0.000 0.776 2 P CB 0.729 32.432 31.700 0.005 0.000 0.876 3 Q N 0.631 120.426 119.800 -0.009 0.000 2.356 3 Q HA 0.059 4.399 4.340 0.000 0.000 0.205 3 Q C -0.019 175.973 176.000 -0.012 0.000 0.901 3 Q CA 0.366 56.164 55.803 -0.009 0.000 0.938 3 Q CB 0.125 28.857 28.738 -0.010 0.000 1.081 3 Q HN 0.688 nan 8.270 nan 0.000 0.517 4 N N -1.881 116.809 118.700 -0.016 0.000 2.927 4 N HA 0.119 4.859 4.740 0.000 0.000 0.248 4 N C -0.090 175.403 175.510 -0.029 0.000 1.443 4 N CA -0.642 52.395 53.050 -0.022 0.000 0.870 4 N CB 0.207 38.680 38.487 -0.024 0.000 1.444 4 N HN -0.100 nan 8.380 nan 0.000 0.519 5 I N -0.403 120.142 120.570 -0.040 0.000 2.361 5 I HA -0.208 3.962 4.170 0.000 0.000 0.251 5 I C 0.998 177.074 176.117 -0.068 0.000 1.133 5 I CA 1.544 62.809 61.300 -0.059 0.000 1.413 5 I CB -0.079 37.877 38.000 -0.074 0.000 1.073 5 I HN 0.730 nan 8.210 nan 0.000 0.424 6 T N 0.548 115.066 114.554 -0.060 0.000 2.737 6 T HA -0.149 4.201 4.350 0.000 0.000 0.265 6 T C 1.426 176.095 174.700 -0.052 0.000 1.038 6 T CA 1.641 63.703 62.100 -0.064 0.000 1.144 6 T CB -0.269 68.567 68.868 -0.054 0.000 0.866 6 T HN 0.394 nan 8.240 nan 0.000 0.434 7 D N 0.965 121.342 120.400 -0.038 0.000 2.144 7 D HA 0.010 4.650 4.640 0.000 0.000 0.200 7 D C 2.060 178.349 176.300 -0.017 0.000 0.978 7 D CA 0.416 54.398 54.000 -0.031 0.000 0.833 7 D CB -0.481 40.303 40.800 -0.026 0.000 0.961 7 D HN 0.245 nan 8.370 nan 0.000 0.470 8 L N 0.213 121.434 121.223 -0.003 0.000 2.017 8 L HA -0.198 4.142 4.340 0.000 0.000 0.208 8 L C 2.489 179.417 176.870 0.096 0.000 1.073 8 L CA 1.361 56.229 54.840 0.048 0.000 0.745 8 L CB -0.255 41.821 42.059 0.028 0.000 0.894 8 L HN 0.104 nan 8.230 nan 0.000 0.432 9 c N -0.099 118.498 118.600 -0.005 0.000 2.413 9 c HA -0.158 4.412 4.570 0.000 0.000 0.276 9 c C 2.996 177.092 174.090 0.010 0.000 1.248 9 c CA 0.897 57.194 56.329 -0.052 0.000 1.742 9 c CB -1.101 41.318 42.510 -0.151 0.000 2.017 9 c HN 0.689 nan 8.230 nan 0.000 0.481 10 A N -0.410 122.396 122.820 -0.023 0.000 2.172 10 A HA -0.108 4.212 4.320 0.000 0.000 0.216 10 A C 1.910 179.443 177.584 -0.085 0.000 1.154 10 A CA 1.258 53.264 52.037 -0.052 0.000 0.701 10 A CB -0.573 18.391 19.000 -0.059 0.000 0.789 10 A HN 0.801 nan 8.150 nan 0.000 0.465 11 E N -1.632 118.520 120.200 -0.080 0.000 2.418 11 E HA -0.042 4.308 4.350 0.000 0.000 0.197 11 E C -0.732 175.572 176.600 -0.495 0.000 1.026 11 E CA 0.282 56.514 56.400 -0.280 0.000 0.862 11 E CB -0.016 29.480 29.700 -0.341 0.000 0.799 11 E HN 0.773 nan 8.360 nan 0.000 0.518 12 Y N -0.408 119.819 120.300 -0.121 0.000 2.468 12 Y HA 0.264 4.814 4.550 0.000 0.000 0.342 12 Y C 0.099 175.933 175.900 -0.110 0.000 1.021 12 Y CA -1.038 57.029 58.100 -0.054 0.000 1.079 12 Y CB 0.993 39.485 38.460 0.053 0.000 1.226 12 Y HN -0.085 nan 8.280 nan 0.000 0.460 13 H N 0.821 120.041 119.070 0.248 0.000 2.707 13 H HA 0.178 4.734 4.556 0.000 0.000 0.359 13 H C -0.095 175.390 175.328 0.261 0.000 1.113 13 H CA 0.348 56.509 56.048 0.188 0.000 1.422 13 H CB 0.192 30.038 29.762 0.140 0.000 1.443 13 H HN 0.682 nan 8.280 nan 0.000 0.591 14 N N -0.769 118.107 118.700 0.293 0.000 2.780 14 N HA -0.189 4.552 4.740 0.000 0.000 0.248 14 N C -0.931 174.700 175.510 0.201 0.000 1.102 14 N CA 0.736 53.937 53.050 0.251 0.000 0.697 14 N CB -0.950 37.718 38.487 0.302 0.000 1.028 14 N HN 0.759 nan 8.380 nan 0.000 0.554 15 T N -2.537 112.041 114.554 0.040 0.000 2.930 15 T HA 0.677 5.028 4.350 0.000 0.000 0.290 15 T C -0.638 173.952 174.700 -0.184 0.000 1.052 15 T CA -0.837 61.164 62.100 -0.165 0.000 1.017 15 T CB 2.898 71.585 68.868 -0.302 0.000 1.137 15 T HN 0.274 nan 8.240 nan 0.000 0.511 16 Q N 0.651 120.272 119.800 -0.298 0.000 2.534 16 Q HA 0.492 4.832 4.340 0.000 0.000 0.290 16 Q C -1.775 173.986 176.000 -0.397 0.000 0.991 16 Q CA -1.149 54.470 55.803 -0.306 0.000 0.783 16 Q CB 1.699 30.244 28.738 -0.323 0.000 1.470 16 Q HN 0.608 nan 8.270 nan 0.000 0.406 17 I N 2.185 122.569 120.570 -0.310 0.000 2.365 17 I HA 0.325 4.495 4.170 0.000 0.000 0.291 17 I C -0.406 175.545 176.117 -0.277 0.000 1.004 17 I CA -0.354 60.782 61.300 -0.274 0.000 1.311 17 I CB 0.857 38.764 38.000 -0.155 0.000 1.401 17 I HN 0.678 nan 8.210 nan 0.000 0.491 18 H N 3.370 122.373 119.070 -0.112 0.000 2.466 18 H HA 0.353 4.910 4.556 0.000 0.000 0.338 18 H C -0.379 174.868 175.328 -0.135 0.000 1.091 18 H CA -0.511 55.489 56.048 -0.081 0.000 1.207 18 H CB 1.507 31.249 29.762 -0.034 0.000 1.466 18 H HN 0.413 nan 8.280 nan 0.000 0.493 19 T N 5.238 119.810 114.554 0.029 0.000 2.743 19 T HA 0.111 4.461 4.350 0.000 0.000 0.292 19 T C 0.661 175.307 174.700 -0.090 0.000 0.972 19 T CA -0.578 61.495 62.100 -0.045 0.000 0.967 19 T CB 0.788 69.641 68.868 -0.026 0.000 0.926 19 T HN 0.310 nan 8.240 nan 0.000 0.459 20 L N 2.188 123.311 121.223 -0.167 0.000 2.349 20 L HA 0.288 4.628 4.340 0.000 0.000 0.200 20 L C 1.077 177.880 176.870 -0.112 0.000 1.064 20 L CA 0.630 55.320 54.840 -0.251 0.000 0.821 20 L CB -1.035 40.656 42.059 -0.612 0.000 1.027 20 L HN 0.648 nan 8.230 nan 0.000 0.476 21 N N 2.147 120.808 118.700 -0.065 0.000 2.699 21 N HA -0.219 4.521 4.740 0.000 0.000 0.256 21 N C -0.385 175.151 175.510 0.042 0.000 0.993 21 N CA 1.042 54.089 53.050 -0.004 0.000 0.759 21 N CB -0.824 37.660 38.487 -0.005 0.000 0.906 21 N HN 0.458 nan 8.380 nan 0.000 0.541 22 D N -0.549 119.910 120.400 0.098 0.000 2.654 22 D HA 0.235 4.876 4.640 0.000 0.000 0.231 22 D C -0.693 175.808 176.300 0.336 0.000 1.239 22 D CA -0.690 53.431 54.000 0.201 0.000 0.790 22 D CB 1.113 42.059 40.800 0.244 0.000 1.480 22 D HN 0.204 nan 8.370 nan 0.000 0.442 23 K N 1.264 121.825 120.400 0.268 0.000 2.180 23 K HA 0.442 4.763 4.320 0.000 0.000 0.251 23 K C 0.132 176.877 176.600 0.242 0.000 1.014 23 K CA -0.537 55.887 56.287 0.228 0.000 0.913 23 K CB 0.759 33.325 32.500 0.109 0.000 1.008 23 K HN 0.368 nan 8.250 nan 0.000 0.490 24 I N 2.455 123.073 120.570 0.080 0.000 2.556 24 I HA -0.048 4.122 4.170 0.000 0.000 0.284 24 I C 0.857 177.030 176.117 0.093 0.000 1.114 24 I CA -0.163 61.026 61.300 -0.186 0.000 1.418 24 I CB 0.264 38.243 38.000 -0.036 0.000 1.394 24 I HN 0.693 nan 8.210 nan 0.000 0.552 25 F N 5.365 125.236 119.950 -0.131 0.000 2.219 25 F HA 0.002 4.529 4.527 0.000 0.000 0.294 25 F C 1.230 177.089 175.800 0.098 0.000 1.086 25 F CA 0.582 58.605 58.000 0.037 0.000 1.330 25 F CB 0.340 39.345 39.000 0.009 0.000 1.047 25 F HN 0.530 nan 8.300 nan 0.000 0.495 26 S N -1.433 114.253 115.700 -0.024 0.000 2.556 26 S HA 0.420 4.890 4.470 0.000 0.000 0.271 26 S C -1.639 172.761 174.600 -0.333 0.000 1.135 26 S CA -0.608 57.434 58.200 -0.264 0.000 0.858 26 S CB 1.661 64.789 63.200 -0.120 0.000 1.114 26 S HN 0.226 nan 8.310 nan 0.000 0.468 27 Y N 1.090 120.969 120.300 -0.702 0.000 2.361 27 Y HA 0.651 5.201 4.550 0.000 0.000 0.337 27 Y C -0.990 174.717 175.900 -0.321 0.000 0.965 27 Y CA -0.123 57.665 58.100 -0.520 0.000 1.091 27 Y CB 2.158 40.188 38.460 -0.717 0.000 1.182 27 Y HN 0.889 nan 8.280 nan 0.000 0.450 28 T N 6.510 120.573 114.554 -0.818 0.000 2.861 28 T HA 0.437 4.787 4.350 0.000 0.000 0.287 28 T C -1.368 172.917 174.700 -0.691 0.000 1.003 28 T CA -0.866 60.904 62.100 -0.551 0.000 0.977 28 T CB 1.397 70.087 68.868 -0.297 0.000 0.996 28 T HN 0.717 nan 8.240 nan 0.000 0.448 29 E N 0.696 120.663 120.200 -0.389 0.000 2.340 29 E HA 0.714 5.064 4.350 0.000 0.000 0.273 29 E C -1.299 175.245 176.600 -0.095 0.000 0.891 29 E CA -0.943 55.321 56.400 -0.228 0.000 0.757 29 E CB 2.065 31.709 29.700 -0.093 0.000 1.231 29 E HN 0.415 nan 8.360 nan 0.000 0.439 30 S N 1.904 117.567 115.700 -0.063 0.000 2.538 30 S HA 0.382 4.852 4.470 0.000 0.000 0.288 30 S C -0.103 174.490 174.600 -0.012 0.000 1.108 30 S CA -0.820 57.359 58.200 -0.035 0.000 0.971 30 S CB 0.993 64.169 63.200 -0.039 0.000 1.041 30 S HN 0.638 nan 8.310 nan 0.000 0.483 31 L N 2.888 124.108 121.223 -0.005 0.000 2.693 31 L HA 0.717 5.058 4.340 0.000 0.000 0.235 31 L C 0.779 177.649 176.870 0.000 0.000 1.127 31 L CA -0.179 54.662 54.840 0.002 0.000 0.914 31 L CB -0.598 41.465 42.059 0.007 0.000 1.193 31 L HN 0.576 nan 8.230 nan 0.000 0.502 32 A N 0.943 123.761 122.820 -0.004 0.000 2.498 32 A HA 0.535 4.856 4.320 0.000 0.000 0.239 32 A C 1.008 178.591 177.584 -0.001 0.000 1.068 32 A CA 0.218 52.253 52.037 -0.004 0.000 0.766 32 A CB -0.391 18.604 19.000 -0.008 0.000 1.003 32 A HN 0.454 nan 8.150 nan 0.000 0.497 33 G N 1.266 110.066 108.800 -0.000 0.000 2.254 33 G HA2 0.376 4.336 3.960 0.000 0.000 0.253 33 G HA3 0.376 4.336 3.960 0.000 0.000 0.253 33 G C 0.550 175.451 174.900 0.001 0.000 1.246 33 G CA 0.226 45.327 45.100 0.001 0.000 0.946 33 G HN 0.934 nan 8.290 nan 0.000 0.474 34 K N 0.760 121.162 120.400 0.004 0.000 3.553 34 K HA -0.140 4.181 4.320 0.000 0.000 0.303 34 K C 0.739 177.342 176.600 0.005 0.000 1.327 34 K CA 1.063 57.353 56.287 0.004 0.000 0.983 34 K CB -0.934 31.567 32.500 0.001 0.000 1.275 34 K HN 0.604 nan 8.250 nan 0.000 0.453 35 R N 1.055 121.557 120.500 0.002 0.000 2.776 35 R HA 0.136 4.477 4.340 0.000 0.000 0.391 35 R C -0.696 175.604 176.300 -0.001 0.000 1.116 35 R CA -0.230 55.870 56.100 -0.000 0.000 1.056 35 R CB 0.438 30.734 30.300 -0.008 0.000 1.369 35 R HN 0.152 nan 8.270 nan 0.000 0.590 36 E N 2.406 122.610 120.200 0.007 0.000 1.814 36 E HA 0.174 4.524 4.350 0.000 0.000 0.264 36 E C 0.559 177.166 176.600 0.012 0.000 1.179 36 E CA 0.122 56.527 56.400 0.009 0.000 0.972 36 E CB 0.283 29.991 29.700 0.014 0.000 1.077 36 E HN 0.292 nan 8.360 nan 0.000 0.417 37 M N -0.730 118.870 119.600 -0.001 0.000 2.683 37 M HA 0.865 5.345 4.480 0.000 0.000 0.274 37 M C -1.520 174.756 176.300 -0.041 0.000 1.272 37 M CA -1.265 54.034 55.300 -0.001 0.000 0.833 37 M CB 1.866 34.469 32.600 0.004 0.000 1.708 37 M HN 0.139 nan 8.290 nan 0.000 0.463 38 A N 1.393 124.185 122.820 -0.046 0.000 2.380 38 A HA 0.943 5.263 4.320 0.000 0.000 0.315 38 A C -1.272 176.241 177.584 -0.118 0.000 1.101 38 A CA -0.829 51.116 52.037 -0.153 0.000 0.771 38 A CB 1.415 20.349 19.000 -0.109 0.000 1.287 38 A HN 0.830 nan 8.150 nan 0.000 0.436 39 I N 2.029 122.466 120.570 -0.221 0.000 2.533 39 I HA 0.494 4.665 4.170 0.000 0.000 0.290 39 I C -0.596 175.430 176.117 -0.153 0.000 1.056 39 I CA -0.508 60.723 61.300 -0.116 0.000 1.057 39 I CB 1.972 39.909 38.000 -0.105 0.000 1.240 39 I HN 0.729 nan 8.210 nan 0.000 0.423 40 I N 2.099 122.670 120.570 0.002 0.000 2.740 40 I HA 0.865 5.036 4.170 0.000 0.000 0.303 40 I C -0.332 175.812 176.117 0.046 0.000 1.044 40 I CA -0.368 60.935 61.300 0.005 0.000 1.064 40 I CB 2.407 40.452 38.000 0.076 0.000 1.249 40 I HN 0.611 nan 8.210 nan 0.000 0.433 41 T N 0.461 114.991 114.554 -0.041 0.000 2.906 41 T HA 0.697 5.047 4.350 0.000 0.000 0.295 41 T C -0.923 173.694 174.700 -0.138 0.000 1.075 41 T CA -0.557 61.561 62.100 0.030 0.000 1.005 41 T CB 1.681 70.598 68.868 0.082 0.000 1.136 41 T HN 0.476 nan 8.240 nan 0.000 0.498 42 F N 0.684 120.739 119.950 0.175 0.000 2.541 42 F HA 0.507 5.034 4.527 0.000 0.000 0.331 42 F C 1.800 177.589 175.800 -0.018 0.000 1.057 42 F CA -1.317 56.783 58.000 0.166 0.000 0.975 42 F CB 2.080 41.176 39.000 0.161 0.000 1.246 42 F HN 0.817 nan 8.300 nan 0.000 0.484 43 K N -0.134 120.331 120.400 0.109 0.000 2.283 43 K HA -0.163 4.157 4.320 0.000 0.000 0.202 43 K C 0.854 177.363 176.600 -0.151 0.000 1.048 43 K CA 1.682 57.816 56.287 -0.255 0.000 0.948 43 K CB -0.423 32.003 32.500 -0.124 0.000 0.742 43 K HN 0.621 nan 8.250 nan 0.000 0.458 44 N N 0.662 119.363 118.700 0.001 0.000 2.521 44 N HA -0.020 4.720 4.740 0.000 0.000 0.188 44 N C 1.151 176.631 175.510 -0.049 0.000 1.146 44 N CA 1.060 54.096 53.050 -0.022 0.000 0.893 44 N CB 0.292 38.782 38.487 0.005 0.000 0.975 44 N HN 0.518 nan 8.380 nan 0.000 0.451 45 G N -1.302 107.460 108.800 -0.063 0.000 2.213 45 G HA2 -0.200 3.760 3.960 0.000 0.000 0.236 45 G HA3 -0.200 3.760 3.960 0.000 0.000 0.236 45 G C 0.246 175.098 174.900 -0.080 0.000 0.991 45 G CA 0.141 45.190 45.100 -0.085 0.000 0.629 45 G HN 0.817 nan 8.290 nan 0.000 0.517 46 A N 0.463 123.258 122.820 -0.041 0.000 2.511 46 A HA 0.596 4.917 4.320 0.000 0.000 0.242 46 A C 0.556 178.003 177.584 -0.228 0.000 1.069 46 A CA 1.614 53.541 52.037 -0.182 0.000 0.763 46 A CB 0.272 19.222 19.000 -0.083 0.000 1.001 46 A HN 0.851 nan 8.150 nan 0.000 0.498 47 T N 2.310 116.514 114.554 -0.582 0.000 2.861 47 T HA 0.678 5.028 4.350 0.000 0.000 0.287 47 T C -1.051 173.192 174.700 -0.762 0.000 1.003 47 T CA 0.041 61.886 62.100 -0.425 0.000 0.977 47 T CB 0.575 69.297 68.868 -0.243 0.000 0.996 47 T HN 0.392 nan 8.240 nan 0.000 0.448 48 F N 1.508 121.534 119.950 0.126 0.000 2.599 48 F HA 0.539 5.066 4.527 0.000 0.000 0.311 48 F C -0.007 175.856 175.800 0.104 0.000 1.076 48 F CA -1.124 56.969 58.000 0.154 0.000 0.937 48 F CB 2.051 41.192 39.000 0.234 0.000 1.282 48 F HN 0.480 nan 8.300 nan 0.000 0.460 49 Q N 0.335 120.317 119.800 0.303 0.000 2.348 49 Q HA 0.825 5.165 4.340 0.000 0.000 0.271 49 Q C -1.830 174.293 176.000 0.205 0.000 1.067 49 Q CA -1.136 54.779 55.803 0.188 0.000 0.839 49 Q CB 2.505 31.322 28.738 0.132 0.000 1.354 49 Q HN 0.430 nan 8.270 nan 0.000 0.447 50 V N 2.240 122.239 119.914 0.142 0.000 2.364 50 V HA 0.163 4.283 4.120 0.000 0.000 0.272 50 V C 0.038 176.202 176.094 0.118 0.000 1.036 50 V CA -0.499 61.883 62.300 0.136 0.000 0.880 50 V CB 0.781 32.666 31.823 0.104 0.000 0.991 50 V HN 0.778 nan 8.190 nan 0.000 0.460 51 E N 2.670 122.962 120.200 0.154 0.000 2.415 51 E HA 0.137 4.488 4.350 0.000 0.000 0.262 51 E C -0.316 176.363 176.600 0.131 0.000 1.038 51 E CA -0.361 56.129 56.400 0.148 0.000 0.921 51 E CB 1.102 30.921 29.700 0.198 0.000 0.950 51 E HN 0.484 nan 8.360 nan 0.000 0.438 52 V N 4.849 124.824 119.914 0.103 0.000 2.617 52 V HA -0.029 4.092 4.120 0.000 0.000 0.304 52 V C -2.000 174.189 176.094 0.158 0.000 1.040 52 V CA -0.946 61.407 62.300 0.088 0.000 1.149 52 V CB -0.082 31.773 31.823 0.053 0.000 0.914 52 V HN 0.608 nan 8.190 nan 0.000 0.487 53 P HA 0.271 nan 4.420 nan 0.000 0.263 53 P C 0.279 177.704 177.300 0.208 0.000 1.195 53 P CA 0.655 63.877 63.100 0.204 0.000 0.762 53 P CB 0.563 32.303 31.700 0.067 0.000 0.799 54 G N 0.770 109.739 108.800 0.281 0.000 2.975 54 G HA2 0.294 4.254 3.960 0.000 0.000 0.291 54 G HA3 0.294 4.254 3.960 0.000 0.000 0.291 54 G C 0.523 175.408 174.900 -0.026 0.000 1.334 54 G CA -0.378 44.742 45.100 0.033 0.000 0.843 54 G HN 0.210 nan 8.290 nan 0.000 0.548 55 S N 0.213 115.869 115.700 -0.073 0.000 2.522 55 S HA -0.071 4.399 4.470 0.000 0.000 0.227 55 S C 2.346 176.878 174.600 -0.114 0.000 0.986 55 S CA 1.169 59.332 58.200 -0.062 0.000 0.929 55 S CB -0.039 63.133 63.200 -0.047 0.000 0.769 55 S HN 0.642 nan 8.310 nan 0.000 0.529 56 Q N 1.154 120.811 119.800 -0.239 0.000 2.291 56 Q HA -0.085 4.255 4.340 0.000 0.000 0.205 56 Q C -0.360 175.484 176.000 -0.259 0.000 0.970 56 Q CA 1.118 56.739 55.803 -0.302 0.000 0.876 56 Q CB -0.555 27.912 28.738 -0.452 0.000 0.935 56 Q HN 0.624 nan 8.270 nan 0.000 0.455 57 H N 1.307 120.333 119.070 -0.074 0.000 2.502 57 H HA 0.428 4.984 4.556 0.000 0.000 0.327 57 H C 0.337 175.654 175.328 -0.019 0.000 1.099 57 H CA -0.767 55.249 56.048 -0.053 0.000 1.323 57 H CB 1.209 30.946 29.762 -0.042 0.000 1.450 57 H HN 0.273 nan 8.280 nan 0.000 0.502 58 I N -0.909 119.742 120.570 0.135 0.000 2.834 58 I HA 0.197 4.367 4.170 0.000 0.000 0.305 58 I C 0.745 176.905 176.117 0.072 0.000 1.008 58 I CA -0.512 60.839 61.300 0.084 0.000 1.273 58 I CB 1.159 39.204 38.000 0.075 0.000 1.432 58 I HN 0.575 nan 8.210 nan 0.000 0.557 59 D N 1.348 121.779 120.400 0.051 0.000 2.144 59 D HA -0.201 4.439 4.640 0.000 0.000 0.199 59 D C 2.118 178.437 176.300 0.031 0.000 0.984 59 D CA 2.001 56.023 54.000 0.038 0.000 0.834 59 D CB 0.223 41.041 40.800 0.029 0.000 0.955 59 D HN 0.774 nan 8.370 nan 0.000 0.465 60 S N -0.569 115.154 115.700 0.038 0.000 2.442 60 S HA -0.214 4.256 4.470 0.000 0.000 0.236 60 S C 1.802 176.418 174.600 0.027 0.000 1.007 60 S CA 0.705 58.925 58.200 0.034 0.000 0.965 60 S CB -0.409 62.817 63.200 0.044 0.000 0.773 60 S HN 0.386 nan 8.310 nan 0.000 0.504 61 Q N 0.537 120.353 119.800 0.027 0.000 2.311 61 Q HA 0.081 4.421 4.340 0.000 0.000 0.203 61 Q C 1.820 177.786 176.000 -0.058 0.000 0.954 61 Q CA 0.506 56.305 55.803 -0.007 0.000 0.885 61 Q CB -0.039 28.694 28.738 -0.008 0.000 0.963 61 Q HN 0.388 nan 8.270 nan 0.000 0.471 62 K N 1.404 121.781 120.400 -0.038 0.000 2.009 62 K HA -0.136 4.184 4.320 0.000 0.000 0.210 62 K C 1.800 178.381 176.600 -0.032 0.000 1.049 62 K CA 1.308 57.567 56.287 -0.046 0.000 0.929 62 K CB -0.185 32.307 32.500 -0.013 0.000 0.714 62 K HN 0.158 nan 8.250 nan 0.000 0.440 63 K N 0.368 120.760 120.400 -0.013 0.000 2.097 63 K HA -0.049 4.271 4.320 0.000 0.000 0.206 63 K C 2.113 178.709 176.600 -0.007 0.000 1.049 63 K CA 1.138 57.422 56.287 -0.005 0.000 0.933 63 K CB -0.086 32.415 32.500 0.003 0.000 0.717 63 K HN 0.135 nan 8.250 nan 0.000 0.442 64 A N 1.047 123.861 122.820 -0.011 0.000 1.968 64 A HA -0.078 4.242 4.320 0.000 0.000 0.217 64 A C 2.008 179.584 177.584 -0.013 0.000 1.169 64 A CA 0.956 52.989 52.037 -0.005 0.000 0.638 64 A CB -0.385 18.617 19.000 0.004 0.000 0.812 64 A HN 0.152 nan 8.150 nan 0.000 0.446 65 I N -0.198 120.346 120.570 -0.044 0.000 2.226 65 I HA -0.211 3.959 4.170 0.000 0.000 0.245 65 I C 2.373 178.485 176.117 -0.009 0.000 1.100 65 I CA 1.173 62.443 61.300 -0.049 0.000 1.374 65 I CB -0.233 37.688 38.000 -0.132 0.000 1.057 65 I HN 0.259 nan 8.210 nan 0.000 0.413 66 E N 0.528 120.723 120.200 -0.008 0.000 2.077 66 E HA -0.248 4.103 4.350 0.000 0.000 0.193 66 E C 2.139 178.751 176.600 0.020 0.000 0.989 66 E CA 1.012 57.418 56.400 0.011 0.000 0.800 66 E CB -0.462 29.242 29.700 0.007 0.000 0.746 66 E HN 0.437 nan 8.360 nan 0.000 0.452 67 R N 0.273 120.781 120.500 0.014 0.000 2.091 67 R HA -0.152 4.188 4.340 0.000 0.000 0.238 67 R C 2.334 178.649 176.300 0.026 0.000 1.136 67 R CA 1.755 57.865 56.100 0.016 0.000 0.959 67 R CB -0.224 30.082 30.300 0.011 0.000 0.856 67 R HN 0.079 nan 8.270 nan 0.000 0.437 68 M N 1.274 120.892 119.600 0.030 0.000 2.108 68 M HA -0.152 4.328 4.480 0.000 0.000 0.261 68 M C 1.658 178.003 176.300 0.075 0.000 1.066 68 M CA 1.863 57.191 55.300 0.047 0.000 1.107 68 M CB -0.023 32.606 32.600 0.048 0.000 1.356 68 M HN 0.030 nan 8.290 nan 0.000 0.406 69 K N -0.282 120.168 120.400 0.083 0.000 2.097 69 K HA -0.143 4.177 4.320 0.000 0.000 0.205 69 K C 1.593 178.256 176.600 0.105 0.000 1.050 69 K CA 1.437 57.804 56.287 0.133 0.000 0.938 69 K CB -0.316 32.259 32.500 0.125 0.000 0.718 69 K HN 0.380 nan 8.250 nan 0.000 0.442 70 D N 0.176 120.608 120.400 0.053 0.000 2.097 70 D HA -0.119 4.521 4.640 0.000 0.000 0.195 70 D C 1.864 178.163 176.300 -0.001 0.000 0.989 70 D CA 1.357 55.366 54.000 0.016 0.000 0.827 70 D CB -0.449 40.357 40.800 0.011 0.000 0.966 70 D HN 0.103 nan 8.370 nan 0.000 0.456 71 T N 1.125 115.691 114.554 0.020 0.000 2.746 71 T HA -0.059 4.291 4.350 0.000 0.000 0.267 71 T C 2.204 176.918 174.700 0.023 0.000 1.039 71 T CA 0.569 62.680 62.100 0.018 0.000 1.142 71 T CB -0.264 68.621 68.868 0.028 0.000 0.866 71 T HN 0.113 nan 8.240 nan 0.000 0.444 72 L N 0.474 121.735 121.223 0.063 0.000 2.083 72 L HA -0.058 4.282 4.340 0.000 0.000 0.209 72 L C 2.857 179.698 176.870 -0.049 0.000 1.083 72 L CA 1.271 56.173 54.840 0.103 0.000 0.752 72 L CB -0.517 41.691 42.059 0.250 0.000 0.899 72 L HN 0.181 nan 8.230 nan 0.000 0.433 73 R N 0.534 120.874 120.500 -0.266 0.000 2.080 73 R HA -0.225 4.115 4.340 0.000 0.000 0.236 73 R C 2.308 178.463 176.300 -0.241 0.000 1.137 73 R CA 1.936 57.665 56.100 -0.618 0.000 0.943 73 R CB -0.304 29.665 30.300 -0.552 0.000 0.846 73 R HN 0.200 nan 8.270 nan 0.000 0.431 74 I N 0.917 121.410 120.570 -0.128 0.000 2.439 74 I HA -0.075 4.095 4.170 0.000 0.000 0.251 74 I C 2.068 178.153 176.117 -0.052 0.000 1.139 74 I CA 1.348 62.602 61.300 -0.077 0.000 1.438 74 I CB -0.190 37.779 38.000 -0.053 0.000 1.085 74 I HN 0.308 nan 8.210 nan 0.000 0.427 75 A N -0.206 122.602 122.820 -0.021 0.000 1.877 75 A HA -0.302 4.018 4.320 0.000 0.000 0.216 75 A C 2.375 179.960 177.584 0.002 0.000 1.186 75 A CA 2.036 54.077 52.037 0.008 0.000 0.620 75 A CB -1.369 17.663 19.000 0.054 0.000 0.822 75 A HN 0.600 nan 8.150 nan 0.000 0.443 76 Y N 0.538 120.784 120.300 -0.090 0.000 2.128 76 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 76 Y C 1.917 177.760 175.900 -0.095 0.000 1.154 76 Y CA 1.994 60.038 58.100 -0.093 0.000 1.149 76 Y CB -0.363 38.022 38.460 -0.125 0.000 0.976 76 Y HN 0.206 nan 8.280 nan 0.000 0.505 77 L N -0.404 120.666 121.223 -0.254 0.000 2.217 77 L HA -0.136 4.205 4.340 0.000 0.000 0.211 77 L C 2.239 178.965 176.870 -0.241 0.000 1.107 77 L CA 1.705 56.372 54.840 -0.287 0.000 0.783 77 L CB -0.737 41.252 42.059 -0.117 0.000 0.919 77 L HN 0.404 nan 8.230 nan 0.000 0.442 78 T N -4.632 109.820 114.554 -0.170 0.000 3.107 78 T HA 0.063 4.413 4.350 0.000 0.000 0.249 78 T C 0.654 175.283 174.700 -0.117 0.000 1.096 78 T CA -0.137 61.892 62.100 -0.118 0.000 1.012 78 T CB 0.007 68.832 68.868 -0.070 0.000 0.977 78 T HN 0.372 nan 8.240 nan 0.000 0.527 79 E N 0.331 120.432 120.200 -0.165 0.000 2.637 79 E HA -0.167 4.183 4.350 0.000 0.000 0.265 79 E C 0.214 176.792 176.600 -0.036 0.000 1.073 79 E CA 0.053 56.383 56.400 -0.117 0.000 0.778 79 E CB -2.122 27.512 29.700 -0.110 0.000 1.362 79 E HN 0.837 nan 8.360 nan 0.000 0.413 80 A N 1.474 124.282 122.820 -0.019 0.000 2.488 80 A HA 0.200 4.520 4.320 0.000 0.000 0.249 80 A C 0.456 178.075 177.584 0.059 0.000 1.083 80 A CA 0.174 52.221 52.037 0.015 0.000 0.768 80 A CB 0.450 19.459 19.000 0.015 0.000 1.017 80 A HN 0.233 nan 8.150 nan 0.000 0.496 81 K N 2.541 122.977 120.400 0.060 0.000 2.416 81 K HA 0.317 4.637 4.320 0.000 0.000 0.283 81 K C -0.708 175.951 176.600 0.099 0.000 1.037 81 K CA -0.143 56.197 56.287 0.089 0.000 0.995 81 K CB 0.292 32.827 32.500 0.059 0.000 0.938 81 K HN 0.424 nan 8.250 nan 0.000 0.475 82 V N 5.195 125.205 119.914 0.160 0.000 2.432 82 V HA 0.026 4.146 4.120 0.000 0.000 0.275 82 V C 1.266 177.385 176.094 0.042 0.000 1.043 82 V CA -0.173 62.206 62.300 0.133 0.000 0.925 82 V CB 1.162 33.150 31.823 0.274 0.000 0.985 82 V HN 0.975 nan 8.190 nan 0.000 0.466 83 E N 4.669 124.872 120.200 0.005 0.000 2.022 83 E HA 0.046 4.396 4.350 0.000 0.000 0.190 83 E C 0.274 176.834 176.600 -0.066 0.000 0.973 83 E CA 0.776 57.161 56.400 -0.025 0.000 0.816 83 E CB 0.406 30.095 29.700 -0.019 0.000 0.781 83 E HN 0.652 nan 8.360 nan 0.000 0.456 84 K N 0.045 120.401 120.400 -0.074 0.000 2.435 84 K HA 0.506 4.826 4.320 0.000 0.000 0.251 84 K C -1.163 175.354 176.600 -0.139 0.000 0.954 84 K CA -0.581 55.641 56.287 -0.108 0.000 0.820 84 K CB 2.332 34.777 32.500 -0.093 0.000 1.292 84 K HN 0.033 nan 8.250 nan 0.000 0.436 85 L N 1.220 122.323 121.223 -0.199 0.000 2.341 85 L HA 0.462 4.803 4.340 0.000 0.000 0.278 85 L C -0.672 176.040 176.870 -0.263 0.000 1.005 85 L CA -1.053 53.636 54.840 -0.252 0.000 0.818 85 L CB 1.885 43.684 42.059 -0.434 0.000 1.259 85 L HN 0.676 nan 8.230 nan 0.000 0.418 86 c N 5.074 123.512 118.600 -0.271 0.000 2.347 86 c HA 0.728 5.298 4.570 0.000 0.000 0.353 86 c C 0.212 174.057 174.090 -0.409 0.000 1.273 86 c CA -0.422 55.700 56.329 -0.345 0.000 1.861 86 c CB -0.105 42.194 42.510 -0.352 0.000 2.420 86 c HN 0.615 nan 8.230 nan 0.000 0.542 87 V N 4.615 124.276 119.914 -0.422 0.000 2.914 87 V HA 0.675 4.795 4.120 0.000 0.000 0.314 87 V C -0.734 175.133 176.094 -0.378 0.000 1.084 87 V CA -0.945 61.173 62.300 -0.304 0.000 0.963 87 V CB 1.618 33.437 31.823 -0.006 0.000 1.025 87 V HN 0.918 nan 8.190 nan 0.000 0.432 88 W N 3.769 125.055 121.300 -0.024 0.000 2.345 88 W HA 0.309 4.969 4.660 0.000 0.000 0.308 88 W C 0.513 177.022 176.519 -0.017 0.000 1.273 88 W CA -0.102 57.233 57.345 -0.016 0.000 1.243 88 W CB 1.033 30.511 29.460 0.030 0.000 1.260 88 W HN 0.997 nan 8.180 nan 0.000 0.509 89 N N 1.691 120.422 118.700 0.052 0.000 2.295 89 N HA -0.130 4.610 4.740 0.000 0.000 0.221 89 N C 0.241 175.865 175.510 0.190 0.000 1.129 89 N CA -0.061 52.941 53.050 -0.080 0.000 0.836 89 N CB -0.627 37.545 38.487 -0.524 0.000 1.040 89 N HN 0.276 nan 8.380 nan 0.000 0.494 90 N N 0.059 118.894 118.700 0.225 0.000 2.251 90 N HA 0.062 4.802 4.740 0.000 0.000 0.217 90 N C -0.536 175.073 175.510 0.164 0.000 1.124 90 N CA -0.030 53.126 53.050 0.176 0.000 0.843 90 N CB 0.377 38.944 38.487 0.133 0.000 1.024 90 N HN -0.031 nan 8.380 nan 0.000 0.501 91 K N -0.380 120.162 120.400 0.237 0.000 2.443 91 K HA 0.492 4.812 4.320 0.000 0.000 0.251 91 K C -0.982 175.739 176.600 0.201 0.000 0.972 91 K CA -0.404 55.994 56.287 0.184 0.000 0.833 91 K CB 1.923 34.535 32.500 0.186 0.000 1.317 91 K HN -0.089 nan 8.250 nan 0.000 0.441 92 T N 3.031 117.644 114.554 0.100 0.000 2.881 92 T HA 0.404 4.754 4.350 0.000 0.000 0.291 92 T C -2.400 172.308 174.700 0.013 0.000 0.990 92 T CA -1.259 60.854 62.100 0.022 0.000 0.976 92 T CB 1.620 70.484 68.868 -0.006 0.000 0.970 92 T HN 0.307 nan 8.240 nan 0.000 0.438 93 P HA 0.147 nan 4.420 nan 0.000 0.270 93 P C -0.177 177.189 177.300 0.109 0.000 1.227 93 P CA -0.320 62.749 63.100 -0.050 0.000 0.788 93 P CB 0.264 31.927 31.700 -0.061 0.000 0.926 94 H N -0.687 118.486 119.070 0.173 0.000 3.064 94 H HA 0.240 4.797 4.556 0.000 0.000 0.329 94 H C 0.396 175.952 175.328 0.381 0.000 1.020 94 H CA -0.417 55.822 56.048 0.320 0.000 1.402 94 H CB 0.314 30.366 29.762 0.482 0.000 1.379 94 H HN 0.464 nan 8.280 nan 0.000 0.594 95 A N 4.657 127.773 122.820 0.494 0.000 2.274 95 A HA 0.322 4.642 4.320 0.000 0.000 0.309 95 A C 0.116 177.953 177.584 0.422 0.000 1.226 95 A CA -0.677 51.625 52.037 0.442 0.000 0.853 95 A CB 0.213 19.476 19.000 0.438 0.000 1.146 95 A HN 0.675 nan 8.150 nan 0.000 0.518 96 I N 2.475 123.230 120.570 0.307 0.000 2.533 96 I HA 0.154 4.325 4.170 0.000 0.000 0.284 96 I C 1.307 177.485 176.117 0.102 0.000 1.109 96 I CA 0.185 61.563 61.300 0.129 0.000 1.412 96 I CB 1.462 39.525 38.000 0.104 0.000 1.396 96 I HN 0.800 nan 8.210 nan 0.000 0.543 97 A N 5.443 128.112 122.820 -0.252 0.000 2.035 97 A HA 0.705 5.025 4.320 0.000 0.000 0.208 97 A C 0.785 178.206 177.584 -0.272 0.000 1.206 97 A CA 0.688 52.442 52.037 -0.472 0.000 0.773 97 A CB 0.302 18.434 19.000 -1.448 0.000 0.878 97 A HN 0.752 nan 8.150 nan 0.000 0.469 98 A N -1.022 121.653 122.820 -0.241 0.000 2.612 98 A HA 0.677 4.997 4.320 0.000 0.000 0.293 98 A C -1.346 176.163 177.584 -0.126 0.000 1.075 98 A CA -0.253 51.690 52.037 -0.156 0.000 0.680 98 A CB 0.683 19.581 19.000 -0.170 0.000 1.279 98 A HN 0.666 nan 8.150 nan 0.000 0.411 99 I N 1.022 121.547 120.570 -0.076 0.000 2.647 99 I HA 0.700 4.870 4.170 0.000 0.000 0.295 99 I C -0.301 175.791 176.117 -0.042 0.000 1.078 99 I CA -0.342 60.925 61.300 -0.056 0.000 1.048 99 I CB 2.271 40.265 38.000 -0.011 0.000 1.239 99 I HN 0.896 nan 8.210 nan 0.000 0.421 100 S N 7.171 122.847 115.700 -0.040 0.000 2.513 100 S HA 0.740 5.210 4.470 0.000 0.000 0.299 100 S C -0.846 173.750 174.600 -0.008 0.000 1.087 100 S CA -0.884 57.300 58.200 -0.026 0.000 1.012 100 S CB 1.931 65.110 63.200 -0.036 0.000 1.044 100 S HN 0.619 nan 8.310 nan 0.000 0.485 101 M N 2.266 121.867 119.600 0.001 0.000 2.259 101 M HA 0.752 5.233 4.480 0.000 0.000 0.304 101 M C -0.640 175.664 176.300 0.007 0.000 1.019 101 M CA -0.487 54.822 55.300 0.014 0.000 0.922 101 M CB 2.212 34.825 32.600 0.021 0.000 1.600 101 M HN 1.030 nan 8.290 nan 0.000 0.433 102 A N 3.351 126.177 122.820 0.009 0.000 2.604 102 A HA 0.863 5.183 4.320 0.000 0.000 0.295 102 A C -0.821 176.769 177.584 0.010 0.000 1.067 102 A CA -0.665 51.376 52.037 0.005 0.000 0.683 102 A CB 1.337 20.336 19.000 -0.001 0.000 1.281 102 A HN 1.037 nan 8.150 nan 0.000 0.407 103 N N 0.000 118.705 118.700 0.008 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.009 0.000 0.885 103 N CB 0.000 38.492 38.487 0.009 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667