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 2xrs_1_L DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 P HA 0.311 nan 4.420 nan 0.000 0.268 2 P C 0.022 177.328 177.300 0.010 0.000 1.208 2 P CA 0.035 63.143 63.100 0.015 0.000 0.777 2 P CB 0.472 32.188 31.700 0.027 0.000 0.875 3 Q N -0.475 119.328 119.800 0.005 0.000 2.281 3 Q HA 0.114 4.453 4.340 -0.001 0.000 0.215 3 Q C 0.382 176.381 176.000 -0.002 0.000 0.867 3 Q CA 0.459 56.263 55.803 0.001 0.000 0.940 3 Q CB 0.585 29.323 28.738 -0.001 0.000 1.111 3 Q HN 0.724 nan 8.270 nan 0.000 0.513 4 T N -3.687 110.865 114.554 -0.003 0.000 2.864 4 T HA 0.373 4.723 4.350 -0.001 0.000 0.299 4 T C 0.592 175.286 174.700 -0.011 0.000 1.166 4 T CA -0.801 61.293 62.100 -0.009 0.000 1.007 4 T CB 1.145 70.005 68.868 -0.013 0.000 1.219 4 T HN 0.041 nan 8.240 nan 0.000 0.506 5 I N 0.714 121.271 120.570 -0.022 0.000 2.286 5 I HA -0.132 4.038 4.170 -0.001 0.000 0.248 5 I C 2.174 178.271 176.117 -0.033 0.000 1.115 5 I CA 1.675 62.955 61.300 -0.033 0.000 1.392 5 I CB -0.201 37.769 38.000 -0.050 0.000 1.065 5 I HN 0.874 nan 8.210 nan 0.000 0.418 6 T N 0.082 114.617 114.554 -0.030 0.000 2.777 6 T HA -0.229 4.121 4.350 -0.001 0.000 0.266 6 T C 1.733 176.425 174.700 -0.014 0.000 1.040 6 T CA 1.623 63.705 62.100 -0.029 0.000 1.141 6 T CB -0.233 68.617 68.868 -0.031 0.000 0.868 6 T HN 0.467 nan 8.240 nan 0.000 0.444 7 E N 0.591 120.787 120.200 -0.007 0.000 2.051 7 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 7 E C 2.208 178.819 176.600 0.019 0.000 0.991 7 E CA 0.872 57.273 56.400 0.001 0.000 0.799 7 E CB -0.208 29.492 29.700 -0.000 0.000 0.748 7 E HN 0.396 nan 8.360 nan 0.000 0.449 8 L N 0.288 121.530 121.223 0.032 0.000 2.017 8 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 8 L C 2.669 179.625 176.870 0.143 0.000 1.073 8 L CA 1.558 56.449 54.840 0.086 0.000 0.745 8 L CB -0.361 41.736 42.059 0.063 0.000 0.894 8 L HN 0.360 nan 8.230 nan 0.000 0.432 9 c N -0.637 117.996 118.600 0.054 0.000 2.413 9 c HA -0.168 4.402 4.570 -0.001 0.000 0.276 9 c C 3.051 177.196 174.090 0.091 0.000 1.248 9 c CA 1.442 57.791 56.329 0.034 0.000 1.742 9 c CB -0.814 41.663 42.510 -0.055 0.000 2.017 9 c HN 0.656 nan 8.230 nan 0.000 0.481 10 S N 0.217 115.944 115.700 0.045 0.000 2.462 10 S HA -0.183 4.286 4.470 -0.001 0.000 0.243 10 S C 1.448 176.055 174.600 0.011 0.000 1.003 10 S CA 1.333 59.548 58.200 0.026 0.000 0.970 10 S CB -0.469 62.732 63.200 0.002 0.000 0.762 10 S HN 0.734 nan 8.310 nan 0.000 0.510 11 E N -0.801 119.399 120.200 0.001 0.000 2.435 11 E HA 0.027 4.376 4.350 -0.001 0.000 0.195 11 E C -0.572 175.808 176.600 -0.366 0.000 1.029 11 E CA 0.413 56.691 56.400 -0.203 0.000 0.865 11 E CB 0.188 29.692 29.700 -0.325 0.000 0.833 11 E HN 0.537 nan 8.360 nan 0.000 0.510 12 Y N 0.091 120.410 120.300 0.031 0.000 2.509 12 Y HA 0.368 4.917 4.550 -0.001 0.000 0.341 12 Y C 0.601 176.556 175.900 0.091 0.000 1.038 12 Y CA -1.045 57.108 58.100 0.087 0.000 1.089 12 Y CB 1.112 39.641 38.460 0.115 0.000 1.241 12 Y HN -0.300 nan 8.280 nan 0.000 0.468 13 R N 0.774 121.445 120.500 0.284 0.000 2.528 13 R HA 0.223 4.562 4.340 -0.001 0.000 0.271 13 R C -0.280 176.196 176.300 0.292 0.000 1.056 13 R CA -0.494 55.733 56.100 0.212 0.000 1.117 13 R CB 0.348 30.736 30.300 0.147 0.000 1.085 13 R HN 0.909 nan 8.270 nan 0.000 0.530 14 N N -0.950 117.879 118.700 0.215 0.000 2.754 14 N HA -0.196 4.543 4.740 -0.001 0.000 0.248 14 N C -0.962 174.701 175.510 0.256 0.000 1.093 14 N CA 1.249 54.444 53.050 0.241 0.000 0.699 14 N CB -1.058 37.597 38.487 0.280 0.000 1.016 14 N HN 0.763 nan 8.380 nan 0.000 0.552 15 T N -2.508 112.125 114.554 0.132 0.000 2.924 15 T HA 0.682 5.032 4.350 -0.001 0.000 0.291 15 T C -0.580 174.122 174.700 0.003 0.000 1.045 15 T CA -0.877 61.220 62.100 -0.006 0.000 1.015 15 T CB 2.872 71.652 68.868 -0.147 0.000 1.103 15 T HN 0.307 nan 8.240 nan 0.000 0.496 16 Q N 0.857 120.645 119.800 -0.021 0.000 2.534 16 Q HA 0.551 4.890 4.340 -0.001 0.000 0.290 16 Q C -1.642 174.316 176.000 -0.071 0.000 0.991 16 Q CA -1.239 54.533 55.803 -0.052 0.000 0.783 16 Q CB 1.553 30.247 28.738 -0.073 0.000 1.470 16 Q HN 0.571 nan 8.270 nan 0.000 0.406 17 I N 2.190 122.688 120.570 -0.119 0.000 2.342 17 I HA 0.281 4.450 4.170 -0.001 0.000 0.291 17 I C -0.837 175.162 176.117 -0.197 0.000 1.010 17 I CA -0.490 60.743 61.300 -0.111 0.000 1.308 17 I CB 0.272 38.213 38.000 -0.099 0.000 1.400 17 I HN 0.636 nan 8.210 nan 0.000 0.488 18 Y N 3.877 124.114 120.300 -0.104 0.000 2.328 18 Y HA 0.217 4.766 4.550 -0.001 0.000 0.337 18 Y C 0.822 176.644 175.900 -0.130 0.000 1.008 18 Y CA -0.295 57.755 58.100 -0.084 0.000 1.129 18 Y CB 1.413 39.833 38.460 -0.066 0.000 1.185 18 Y HN 0.411 nan 8.280 nan 0.000 0.476 19 T N 5.710 120.266 114.554 0.004 0.000 2.747 19 T HA 0.208 4.557 4.350 -0.001 0.000 0.301 19 T C 1.211 175.881 174.700 -0.049 0.000 0.952 19 T CA -0.262 61.816 62.100 -0.037 0.000 0.983 19 T CB 0.304 69.147 68.868 -0.042 0.000 0.930 19 T HN 0.474 nan 8.240 nan 0.000 0.494 20 I N 2.506 122.998 120.570 -0.130 0.000 2.364 20 I HA 0.058 4.227 4.170 -0.001 0.000 0.241 20 I C 1.485 177.508 176.117 -0.156 0.000 1.082 20 I CA 0.567 61.714 61.300 -0.256 0.000 1.401 20 I CB -1.196 36.485 38.000 -0.531 0.000 1.126 20 I HN 0.658 nan 8.210 nan 0.000 0.429 21 N N 2.335 120.973 118.700 -0.104 0.000 2.714 21 N HA -0.226 4.513 4.740 -0.001 0.000 0.252 21 N C -0.781 174.717 175.510 -0.020 0.000 1.014 21 N CA 0.816 53.839 53.050 -0.046 0.000 0.735 21 N CB -0.829 37.640 38.487 -0.031 0.000 0.924 21 N HN 0.538 nan 8.380 nan 0.000 0.540 22 D N -0.988 119.408 120.400 -0.006 0.000 2.648 22 D HA 0.271 4.910 4.640 -0.001 0.000 0.244 22 D C -0.882 175.535 176.300 0.195 0.000 1.244 22 D CA -0.583 53.468 54.000 0.084 0.000 0.772 22 D CB 0.873 41.741 40.800 0.113 0.000 1.379 22 D HN 0.372 nan 8.370 nan 0.000 0.428 23 K N 1.202 121.719 120.400 0.195 0.000 2.180 23 K HA 0.449 4.769 4.320 -0.001 0.000 0.251 23 K C 0.219 177.018 176.600 0.332 0.000 1.014 23 K CA -0.541 55.872 56.287 0.210 0.000 0.913 23 K CB 0.748 33.297 32.500 0.081 0.000 1.008 23 K HN 0.364 nan 8.250 nan 0.000 0.490 24 I N 2.577 123.279 120.570 0.220 0.000 2.618 24 I HA -0.121 4.048 4.170 -0.001 0.000 0.284 24 I C 1.254 177.420 176.117 0.082 0.000 1.146 24 I CA -0.263 61.024 61.300 -0.022 0.000 1.425 24 I CB 0.566 38.610 38.000 0.074 0.000 1.383 24 I HN 0.669 nan 8.210 nan 0.000 0.562 25 L N 6.058 127.257 121.223 -0.041 0.000 2.102 25 L HA 0.074 4.414 4.340 -0.001 0.000 0.202 25 L C 0.963 177.914 176.870 0.134 0.000 1.076 25 L CA 1.332 56.215 54.840 0.072 0.000 0.761 25 L CB -0.020 42.060 42.059 0.035 0.000 0.921 25 L HN 0.757 nan 8.230 nan 0.000 0.444 26 S N -1.962 113.728 115.700 -0.017 0.000 2.549 26 S HA 0.471 4.940 4.470 -0.001 0.000 0.280 26 S C -1.203 173.259 174.600 -0.229 0.000 1.109 26 S CA -0.589 57.550 58.200 -0.100 0.000 0.905 26 S CB 1.372 64.516 63.200 -0.094 0.000 1.081 26 S HN 0.201 nan 8.310 nan 0.000 0.477 27 Y N 1.365 121.315 120.300 -0.583 0.000 2.350 27 Y HA 0.643 5.193 4.550 -0.001 0.000 0.338 27 Y C -0.961 174.740 175.900 -0.333 0.000 0.961 27 Y CA -0.172 57.617 58.100 -0.518 0.000 1.100 27 Y CB 2.075 40.026 38.460 -0.848 0.000 1.179 27 Y HN 0.850 nan 8.280 nan 0.000 0.454 28 T N 6.497 120.596 114.554 -0.759 0.000 2.848 28 T HA 0.314 4.663 4.350 -0.001 0.000 0.285 28 T C -1.508 172.776 174.700 -0.693 0.000 0.995 28 T CA -0.799 60.972 62.100 -0.549 0.000 0.970 28 T CB 1.414 70.101 68.868 -0.303 0.000 0.976 28 T HN 0.695 nan 8.240 nan 0.000 0.441 29 E N 1.781 121.695 120.200 -0.477 0.000 2.256 29 E HA 0.571 4.920 4.350 -0.001 0.000 0.268 29 E C -1.393 175.117 176.600 -0.150 0.000 0.877 29 E CA -0.588 55.618 56.400 -0.323 0.000 0.757 29 E CB 1.645 31.227 29.700 -0.197 0.000 1.183 29 E HN 0.531 nan 8.360 nan 0.000 0.418 30 S N 4.040 119.675 115.700 -0.109 0.000 2.521 30 S HA 0.395 4.865 4.470 -0.001 0.000 0.295 30 S C 0.146 174.721 174.600 -0.042 0.000 1.098 30 S CA -0.661 57.498 58.200 -0.068 0.000 0.999 30 S CB 0.924 64.083 63.200 -0.068 0.000 1.034 30 S HN 0.657 nan 8.310 nan 0.000 0.483 31 M N 3.427 123.010 119.600 -0.028 0.000 2.405 31 M HA 0.585 5.064 4.480 -0.001 0.000 0.292 31 M C 0.389 176.679 176.300 -0.016 0.000 1.111 31 M CA -0.591 54.699 55.300 -0.017 0.000 0.979 31 M CB 0.285 32.879 32.600 -0.009 0.000 1.426 31 M HN 0.477 nan 8.290 nan 0.000 0.509 32 A N 1.672 124.479 122.820 -0.021 0.000 2.477 32 A HA 0.590 4.909 4.320 -0.001 0.000 0.246 32 A C 0.860 178.434 177.584 -0.015 0.000 1.078 32 A CA 0.019 52.045 52.037 -0.018 0.000 0.770 32 A CB -0.205 18.782 19.000 -0.022 0.000 1.011 32 A HN 0.615 nan 8.150 nan 0.000 0.494 33 G N 1.335 110.127 108.800 -0.012 0.000 2.225 33 G HA2 0.359 4.318 3.960 -0.001 0.000 0.245 33 G HA3 0.359 4.318 3.960 -0.001 0.000 0.245 33 G C 0.583 175.477 174.900 -0.010 0.000 1.249 33 G CA 0.285 45.379 45.100 -0.010 0.000 0.919 33 G HN 0.941 nan 8.290 nan 0.000 0.486 34 K N 0.610 121.005 120.400 -0.008 0.000 3.553 34 K HA -0.144 4.176 4.320 -0.001 0.000 0.303 34 K C 0.865 177.460 176.600 -0.009 0.000 1.327 34 K CA 1.235 57.518 56.287 -0.007 0.000 0.983 34 K CB -0.874 31.621 32.500 -0.007 0.000 1.275 34 K HN 0.600 nan 8.250 nan 0.000 0.453 35 R N 1.157 121.649 120.500 -0.013 0.000 2.727 35 R HA 0.136 4.475 4.340 -0.001 0.000 0.410 35 R C -0.697 175.589 176.300 -0.023 0.000 1.101 35 R CA -0.222 55.867 56.100 -0.019 0.000 1.045 35 R CB 0.431 30.716 30.300 -0.024 0.000 1.380 35 R HN 0.154 nan 8.270 nan 0.000 0.587 36 E N 2.437 122.627 120.200 -0.017 0.000 1.791 36 E HA 0.148 4.497 4.350 -0.001 0.000 0.263 36 E C 0.611 177.198 176.600 -0.022 0.000 1.213 36 E CA 0.196 56.585 56.400 -0.020 0.000 0.991 36 E CB 0.183 29.875 29.700 -0.013 0.000 1.068 36 E HN 0.289 nan 8.360 nan 0.000 0.417 37 M N -1.242 118.336 119.600 -0.037 0.000 2.813 37 M HA 0.663 5.142 4.480 -0.001 0.000 0.270 37 M C -1.432 174.818 176.300 -0.083 0.000 1.267 37 M CA -1.213 54.063 55.300 -0.040 0.000 0.822 37 M CB 1.567 34.149 32.600 -0.030 0.000 1.671 37 M HN -0.038 nan 8.290 nan 0.000 0.468 38 V N 1.635 121.497 119.914 -0.088 0.000 2.680 38 V HA 0.665 4.784 4.120 -0.001 0.000 0.309 38 V C -0.884 175.122 176.094 -0.146 0.000 1.052 38 V CA -0.543 61.648 62.300 -0.181 0.000 0.908 38 V CB 2.234 33.977 31.823 -0.134 0.000 1.001 38 V HN 0.742 nan 8.190 nan 0.000 0.431 39 I N 5.424 125.855 120.570 -0.230 0.000 2.498 39 I HA 0.591 4.760 4.170 -0.001 0.000 0.290 39 I C -0.540 175.465 176.117 -0.187 0.000 1.032 39 I CA -0.529 60.680 61.300 -0.152 0.000 1.073 39 I CB 1.884 39.798 38.000 -0.144 0.000 1.251 39 I HN 0.590 nan 8.210 nan 0.000 0.426 40 I N 2.419 122.935 120.570 -0.089 0.000 2.646 40 I HA 0.846 5.015 4.170 -0.001 0.000 0.299 40 I C -0.251 175.761 176.117 -0.175 0.000 1.036 40 I CA -0.314 60.904 61.300 -0.137 0.000 1.074 40 I CB 2.327 40.273 38.000 -0.089 0.000 1.258 40 I HN 0.594 nan 8.210 nan 0.000 0.430 41 T N 0.701 115.073 114.554 -0.303 0.000 2.901 41 T HA 0.739 5.088 4.350 -0.001 0.000 0.293 41 T C -0.948 173.453 174.700 -0.498 0.000 1.084 41 T CA -0.569 61.376 62.100 -0.259 0.000 1.008 41 T CB 1.766 70.555 68.868 -0.132 0.000 1.170 41 T HN 0.481 nan 8.240 nan 0.000 0.509 42 F N 0.301 120.288 119.950 0.061 0.000 2.593 42 F HA 0.508 5.034 4.527 -0.001 0.000 0.320 42 F C 1.548 177.378 175.800 0.049 0.000 1.060 42 F CA -1.407 56.642 58.000 0.081 0.000 0.940 42 F CB 2.332 41.401 39.000 0.114 0.000 1.268 42 F HN 0.819 nan 8.300 nan 0.000 0.475 43 K N -1.080 119.467 120.400 0.246 0.000 2.360 43 K HA -0.104 4.215 4.320 -0.001 0.000 0.201 43 K C 1.483 178.158 176.600 0.125 0.000 1.046 43 K CA 1.624 57.996 56.287 0.143 0.000 0.945 43 K CB -0.338 32.232 32.500 0.117 0.000 0.750 43 K HN 0.592 nan 8.250 nan 0.000 0.464 44 S N 0.126 115.922 115.700 0.161 0.000 2.440 44 S HA -0.019 4.451 4.470 -0.001 0.000 0.238 44 S C 1.703 176.354 174.600 0.086 0.000 1.010 44 S CA 0.799 59.068 58.200 0.115 0.000 0.972 44 S CB -0.595 62.677 63.200 0.120 0.000 0.774 44 S HN 0.718 nan 8.310 nan 0.000 0.501 45 G N 0.140 108.992 108.800 0.087 0.000 2.195 45 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.224 45 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.224 45 G C -0.244 174.648 174.900 -0.014 0.000 0.990 45 G CA 0.015 45.134 45.100 0.031 0.000 0.639 45 G HN 0.598 nan 8.290 nan 0.000 0.514 46 E N 1.060 121.267 120.200 0.012 0.000 2.354 46 E HA 0.550 4.899 4.350 -0.001 0.000 0.269 46 E C -0.135 176.300 176.600 -0.274 0.000 1.036 46 E CA 0.406 56.693 56.400 -0.189 0.000 0.876 46 E CB 0.913 30.492 29.700 -0.202 0.000 1.009 46 E HN 0.150 nan 8.360 nan 0.000 0.416 47 T N 2.996 117.187 114.554 -0.605 0.000 2.841 47 T HA 0.567 4.916 4.350 -0.001 0.000 0.283 47 T C -1.074 173.138 174.700 -0.813 0.000 1.000 47 T CA -0.609 61.203 62.100 -0.479 0.000 0.977 47 T CB 0.413 69.120 68.868 -0.269 0.000 0.979 47 T HN 0.206 nan 8.240 nan 0.000 0.446 48 F N 1.441 121.385 119.950 -0.011 0.000 2.599 48 F HA 0.575 5.101 4.527 -0.001 0.000 0.311 48 F C 0.058 175.855 175.800 -0.006 0.000 1.076 48 F CA -1.133 56.867 58.000 0.001 0.000 0.937 48 F CB 2.048 41.074 39.000 0.042 0.000 1.282 48 F HN 0.492 nan 8.300 nan 0.000 0.460 49 Q N 0.103 120.030 119.800 0.212 0.000 2.399 49 Q HA 0.823 5.162 4.340 -0.001 0.000 0.276 49 Q C -1.910 174.174 176.000 0.140 0.000 1.098 49 Q CA -1.151 54.722 55.803 0.118 0.000 0.827 49 Q CB 2.473 31.254 28.738 0.072 0.000 1.386 49 Q HN 0.424 nan 8.270 nan 0.000 0.443 50 V N 2.199 122.167 119.914 0.089 0.000 2.364 50 V HA 0.170 4.290 4.120 -0.001 0.000 0.272 50 V C -0.011 176.129 176.094 0.077 0.000 1.036 50 V CA -0.470 61.886 62.300 0.095 0.000 0.880 50 V CB 0.803 32.663 31.823 0.062 0.000 0.991 50 V HN 0.776 nan 8.190 nan 0.000 0.460 51 E N 2.636 122.907 120.200 0.118 0.000 2.418 51 E HA 0.160 4.509 4.350 -0.001 0.000 0.261 51 E C -0.315 176.331 176.600 0.076 0.000 1.070 51 E CA -0.391 56.075 56.400 0.110 0.000 0.931 51 E CB 0.952 30.753 29.700 0.168 0.000 0.954 51 E HN 0.479 nan 8.360 nan 0.000 0.439 52 V N 4.125 124.077 119.914 0.062 0.000 2.673 52 V HA -0.003 4.116 4.120 -0.001 0.000 0.303 52 V C -1.995 174.153 176.094 0.090 0.000 1.046 52 V CA -1.030 61.295 62.300 0.042 0.000 1.126 52 V CB 0.099 31.939 31.823 0.028 0.000 0.934 52 V HN 0.608 nan 8.190 nan 0.000 0.487 53 P HA 0.344 nan 4.420 nan 0.000 0.267 53 P C 0.239 177.639 177.300 0.166 0.000 1.205 53 P CA 0.590 63.713 63.100 0.039 0.000 0.765 53 P CB 0.690 32.362 31.700 -0.046 0.000 0.828 54 G N 0.393 109.402 108.800 0.347 0.000 2.815 54 G HA2 0.343 4.303 3.960 -0.001 0.000 0.305 54 G HA3 0.343 4.303 3.960 -0.001 0.000 0.305 54 G C 0.603 175.536 174.900 0.055 0.000 1.277 54 G CA -0.192 44.977 45.100 0.116 0.000 0.795 54 G HN 0.312 nan 8.290 nan 0.000 0.528 55 S N -0.331 115.353 115.700 -0.027 0.000 2.515 55 S HA -0.110 4.359 4.470 -0.001 0.000 0.231 55 S C 1.771 176.304 174.600 -0.110 0.000 0.987 55 S CA 1.513 59.686 58.200 -0.045 0.000 0.936 55 S CB -0.038 63.139 63.200 -0.039 0.000 0.766 55 S HN 0.691 nan 8.310 nan 0.000 0.528 56 Q N 1.107 120.762 119.800 -0.241 0.000 2.482 56 Q HA 0.036 4.376 4.340 -0.001 0.000 0.209 56 Q C -0.574 175.158 176.000 -0.447 0.000 0.961 56 Q CA 0.670 56.247 55.803 -0.376 0.000 0.945 56 Q CB -0.653 27.773 28.738 -0.521 0.000 1.012 56 Q HN 0.765 nan 8.270 nan 0.000 0.515 57 H N 0.960 119.979 119.070 -0.085 0.000 2.469 57 H HA 0.493 5.049 4.556 -0.001 0.000 0.342 57 H C 0.132 175.446 175.328 -0.023 0.000 1.115 57 H CA -0.951 55.063 56.048 -0.058 0.000 1.204 57 H CB 1.594 31.328 29.762 -0.047 0.000 1.492 57 H HN 0.214 nan 8.280 nan 0.000 0.499 58 I N -1.066 119.577 120.570 0.121 0.000 2.970 58 I HA 0.229 4.399 4.170 -0.001 0.000 0.310 58 I C 0.388 176.549 176.117 0.072 0.000 1.010 58 I CA -0.719 60.628 61.300 0.078 0.000 1.228 58 I CB 1.021 39.062 38.000 0.068 0.000 1.433 58 I HN 0.464 nan 8.210 nan 0.000 0.573 59 D N 1.601 122.030 120.400 0.049 0.000 2.133 59 D HA -0.193 4.446 4.640 -0.001 0.000 0.195 59 D C 2.334 178.655 176.300 0.034 0.000 0.997 59 D CA 2.181 56.202 54.000 0.036 0.000 0.840 59 D CB -0.241 40.576 40.800 0.028 0.000 0.947 59 D HN 0.796 nan 8.370 nan 0.000 0.452 60 S N 0.082 115.807 115.700 0.042 0.000 2.440 60 S HA -0.191 4.278 4.470 -0.001 0.000 0.238 60 S C 1.758 176.384 174.600 0.043 0.000 1.010 60 S CA 0.827 59.053 58.200 0.042 0.000 0.972 60 S CB -0.363 62.867 63.200 0.051 0.000 0.774 60 S HN 0.333 nan 8.310 nan 0.000 0.501 61 Q N 0.439 120.270 119.800 0.050 0.000 2.378 61 Q HA 0.078 4.418 4.340 -0.001 0.000 0.205 61 Q C 1.748 177.733 176.000 -0.025 0.000 0.954 61 Q CA 0.458 56.283 55.803 0.036 0.000 0.901 61 Q CB 0.011 28.798 28.738 0.082 0.000 0.981 61 Q HN 0.393 nan 8.270 nan 0.000 0.483 62 K N 1.373 121.759 120.400 -0.022 0.000 2.009 62 K HA -0.156 4.164 4.320 -0.001 0.000 0.210 62 K C 1.767 178.346 176.600 -0.035 0.000 1.049 62 K CA 1.398 57.658 56.287 -0.045 0.000 0.929 62 K CB -0.251 32.237 32.500 -0.021 0.000 0.714 62 K HN 0.175 nan 8.250 nan 0.000 0.440 63 K N 0.443 120.836 120.400 -0.012 0.000 2.097 63 K HA -0.007 4.312 4.320 -0.001 0.000 0.205 63 K C 2.211 178.808 176.600 -0.005 0.000 1.050 63 K CA 1.028 57.312 56.287 -0.005 0.000 0.938 63 K CB -0.131 32.372 32.500 0.004 0.000 0.718 63 K HN 0.144 nan 8.250 nan 0.000 0.442 64 A N 1.475 124.294 122.820 -0.001 0.000 1.933 64 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 64 A C 2.079 179.661 177.584 -0.005 0.000 1.175 64 A CA 1.194 53.235 52.037 0.006 0.000 0.628 64 A CB -0.534 18.480 19.000 0.023 0.000 0.814 64 A HN 0.162 nan 8.150 nan 0.000 0.444 65 I N -0.269 120.278 120.570 -0.038 0.000 2.163 65 I HA -0.234 3.935 4.170 -0.001 0.000 0.243 65 I C 2.428 178.530 176.117 -0.025 0.000 1.085 65 I CA 1.337 62.601 61.300 -0.059 0.000 1.347 65 I CB -0.313 37.588 38.000 -0.165 0.000 1.044 65 I HN 0.266 nan 8.210 nan 0.000 0.408 66 E N 0.488 120.674 120.200 -0.022 0.000 2.077 66 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 66 E C 2.134 178.740 176.600 0.011 0.000 0.989 66 E CA 0.950 57.348 56.400 -0.004 0.000 0.800 66 E CB -0.427 29.270 29.700 -0.005 0.000 0.746 66 E HN 0.441 nan 8.360 nan 0.000 0.452 67 R N 0.244 120.749 120.500 0.009 0.000 2.073 67 R HA -0.146 4.194 4.340 -0.001 0.000 0.234 67 R C 2.328 178.642 176.300 0.024 0.000 1.134 67 R CA 1.713 57.823 56.100 0.016 0.000 0.952 67 R CB -0.228 30.080 30.300 0.013 0.000 0.850 67 R HN 0.069 nan 8.270 nan 0.000 0.433 68 M N 1.394 121.009 119.600 0.025 0.000 2.082 68 M HA -0.174 4.306 4.480 -0.001 0.000 0.258 68 M C 1.716 178.051 176.300 0.057 0.000 1.069 68 M CA 1.902 57.224 55.300 0.037 0.000 1.102 68 M CB -0.105 32.518 32.600 0.038 0.000 1.336 68 M HN 0.046 nan 8.290 nan 0.000 0.404 69 K N -0.264 120.171 120.400 0.059 0.000 2.057 69 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 69 K C 1.662 178.323 176.600 0.102 0.000 1.049 69 K CA 1.557 57.900 56.287 0.094 0.000 0.931 69 K CB -0.416 32.129 32.500 0.074 0.000 0.714 69 K HN 0.388 nan 8.250 nan 0.000 0.440 70 D N 0.207 120.643 120.400 0.060 0.000 2.104 70 D HA -0.137 4.502 4.640 -0.001 0.000 0.194 70 D C 1.898 178.217 176.300 0.032 0.000 0.994 70 D CA 1.449 55.472 54.000 0.039 0.000 0.830 70 D CB -0.532 40.282 40.800 0.024 0.000 0.959 70 D HN 0.123 nan 8.370 nan 0.000 0.452 71 T N 1.067 115.644 114.554 0.038 0.000 2.720 71 T HA -0.087 4.263 4.350 -0.001 0.000 0.268 71 T C 2.200 176.931 174.700 0.052 0.000 1.037 71 T CA 0.633 62.755 62.100 0.036 0.000 1.144 71 T CB -0.301 68.587 68.868 0.034 0.000 0.864 71 T HN 0.121 nan 8.240 nan 0.000 0.444 72 L N 0.401 121.676 121.223 0.088 0.000 2.046 72 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 72 L C 2.857 179.776 176.870 0.083 0.000 1.077 72 L CA 1.337 56.257 54.840 0.134 0.000 0.747 72 L CB -0.519 41.661 42.059 0.202 0.000 0.896 72 L HN 0.173 nan 8.230 nan 0.000 0.432 73 R N 0.462 120.950 120.500 -0.020 0.000 2.070 73 R HA -0.220 4.120 4.340 -0.001 0.000 0.233 73 R C 2.316 178.520 176.300 -0.161 0.000 1.137 73 R CA 1.877 57.764 56.100 -0.355 0.000 0.945 73 R CB -0.301 29.807 30.300 -0.321 0.000 0.845 73 R HN 0.198 nan 8.270 nan 0.000 0.430 74 I N 0.855 121.385 120.570 -0.067 0.000 2.394 74 I HA -0.166 4.004 4.170 -0.001 0.000 0.251 74 I C 1.642 177.744 176.117 -0.025 0.000 1.136 74 I CA 1.650 62.925 61.300 -0.043 0.000 1.425 74 I CB -0.218 37.766 38.000 -0.026 0.000 1.079 74 I HN 0.182 nan 8.210 nan 0.000 0.425 75 T N -0.274 114.284 114.554 0.007 0.000 2.708 75 T HA -0.247 4.102 4.350 -0.001 0.000 0.266 75 T C 1.729 176.440 174.700 0.018 0.000 1.037 75 T CA 2.011 64.127 62.100 0.026 0.000 1.146 75 T CB -0.608 68.301 68.868 0.067 0.000 0.865 75 T HN 0.488 nan 8.240 nan 0.000 0.435 76 Y N 1.873 122.133 120.300 -0.067 0.000 2.097 76 Y HA -0.112 4.437 4.550 -0.001 0.000 0.282 76 Y C 2.006 177.855 175.900 -0.084 0.000 1.152 76 Y CA 1.255 59.308 58.100 -0.079 0.000 1.136 76 Y CB -0.589 37.787 38.460 -0.139 0.000 0.975 76 Y HN 0.115 nan 8.280 nan 0.000 0.498 77 L N -0.344 120.777 121.223 -0.171 0.000 2.131 77 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 77 L C 2.224 178.973 176.870 -0.201 0.000 1.092 77 L CA 1.858 56.576 54.840 -0.203 0.000 0.759 77 L CB -0.841 41.175 42.059 -0.072 0.000 0.903 77 L HN 0.421 nan 8.230 nan 0.000 0.435 78 T N -4.606 109.861 114.554 -0.146 0.000 3.107 78 T HA 0.084 4.434 4.350 -0.001 0.000 0.249 78 T C 0.625 175.258 174.700 -0.112 0.000 1.096 78 T CA -0.198 61.840 62.100 -0.105 0.000 1.012 78 T CB -0.024 68.808 68.868 -0.060 0.000 0.977 78 T HN 0.367 nan 8.240 nan 0.000 0.527 79 E N 0.797 120.896 120.200 -0.168 0.000 2.476 79 E HA -0.146 4.203 4.350 -0.001 0.000 0.251 79 E C -0.758 175.812 176.600 -0.051 0.000 1.130 79 E CA 0.411 56.731 56.400 -0.133 0.000 0.736 79 E CB -2.287 27.339 29.700 -0.123 0.000 1.298 79 E HN 0.507 nan 8.360 nan 0.000 0.400 80 T N 1.194 115.730 114.554 -0.030 0.000 2.870 80 T HA 0.091 4.440 4.350 -0.001 0.000 0.300 80 T C 0.422 175.145 174.700 0.038 0.000 0.989 80 T CA -0.157 61.944 62.100 0.003 0.000 1.139 80 T CB 0.931 69.803 68.868 0.005 0.000 0.920 80 T HN 0.117 nan 8.240 nan 0.000 0.537 81 K N 4.212 124.633 120.400 0.035 0.000 2.412 81 K HA 0.179 4.499 4.320 -0.001 0.000 0.284 81 K C -0.164 176.467 176.600 0.051 0.000 1.046 81 K CA -0.191 56.126 56.287 0.051 0.000 0.999 81 K CB 0.195 32.712 32.500 0.028 0.000 0.941 81 K HN 0.548 nan 8.250 nan 0.000 0.474 82 I N 4.115 124.733 120.570 0.080 0.000 2.395 82 I HA -0.045 4.125 4.170 -0.001 0.000 0.289 82 I C 1.079 177.182 176.117 -0.022 0.000 1.023 82 I CA -0.246 61.080 61.300 0.044 0.000 1.350 82 I CB 1.277 39.335 38.000 0.097 0.000 1.409 82 I HN 0.803 nan 8.210 nan 0.000 0.507 83 D N 5.441 125.822 120.400 -0.032 0.000 2.178 83 D HA 0.064 4.704 4.640 -0.001 0.000 0.217 83 D C 0.203 176.458 176.300 -0.075 0.000 0.992 83 D CA 1.451 55.423 54.000 -0.046 0.000 0.895 83 D CB 0.472 41.252 40.800 -0.033 0.000 1.031 83 D HN 0.387 nan 8.370 nan 0.000 0.453 84 K N -0.488 119.867 120.400 -0.075 0.000 2.385 84 K HA 0.591 4.911 4.320 -0.001 0.000 0.248 84 K C -1.012 175.515 176.600 -0.122 0.000 0.955 84 K CA -0.701 55.530 56.287 -0.093 0.000 0.816 84 K CB 2.651 35.106 32.500 -0.074 0.000 1.250 84 K HN 0.038 nan 8.250 nan 0.000 0.434 85 L N 1.354 122.481 121.223 -0.160 0.000 2.341 85 L HA 0.449 4.788 4.340 -0.001 0.000 0.278 85 L C -0.736 176.033 176.870 -0.169 0.000 1.005 85 L CA -1.032 53.676 54.840 -0.220 0.000 0.818 85 L CB 1.884 43.674 42.059 -0.449 0.000 1.259 85 L HN 0.681 nan 8.230 nan 0.000 0.418 86 c N 5.244 123.730 118.600 -0.191 0.000 2.285 86 c HA 0.737 5.307 4.570 -0.001 0.000 0.335 86 c C 0.136 174.051 174.090 -0.292 0.000 1.267 86 c CA -0.454 55.745 56.329 -0.216 0.000 1.762 86 c CB -0.082 42.278 42.510 -0.251 0.000 2.365 86 c HN 0.607 nan 8.230 nan 0.000 0.527 87 V N 4.859 124.651 119.914 -0.204 0.000 2.823 87 V HA 0.676 4.795 4.120 -0.001 0.000 0.312 87 V C -0.722 175.305 176.094 -0.112 0.000 1.072 87 V CA -0.900 61.324 62.300 -0.126 0.000 0.937 87 V CB 1.615 33.501 31.823 0.105 0.000 1.013 87 V HN 0.918 nan 8.190 nan 0.000 0.430 88 W N 3.769 125.116 121.300 0.078 0.000 2.345 88 W HA 0.300 4.961 4.660 0.001 0.000 0.308 88 W C 0.608 177.196 176.519 0.114 0.000 1.273 88 W CA -0.023 57.368 57.345 0.077 0.000 1.243 88 W CB 1.128 30.614 29.460 0.044 0.000 1.260 88 W HN 1.027 nan 8.180 nan 0.000 0.509 89 N N 1.139 120.024 118.700 0.309 0.000 2.322 89 N HA -0.153 4.587 4.740 -0.001 0.000 0.194 89 N C 0.436 176.059 175.510 0.187 0.000 1.126 89 N CA 0.131 53.326 53.050 0.242 0.000 0.845 89 N CB -0.442 38.171 38.487 0.210 0.000 0.976 89 N HN 0.256 nan 8.380 nan 0.000 0.475 90 N N 0.287 119.103 118.700 0.194 0.000 2.313 90 N HA 0.031 4.771 4.740 -0.001 0.000 0.207 90 N C -0.594 174.967 175.510 0.085 0.000 1.141 90 N CA 0.044 53.165 53.050 0.117 0.000 0.830 90 N CB 0.256 38.798 38.487 0.093 0.000 1.008 90 N HN -0.004 nan 8.380 nan 0.000 0.481 91 K N -0.106 120.362 120.400 0.113 0.000 2.426 91 K HA 0.436 4.755 4.320 -0.001 0.000 0.251 91 K C -0.961 175.686 176.600 0.078 0.000 0.941 91 K CA -0.390 55.946 56.287 0.082 0.000 0.808 91 K CB 2.031 34.589 32.500 0.096 0.000 1.265 91 K HN -0.062 nan 8.250 nan 0.000 0.432 92 T N 3.060 117.640 114.554 0.043 0.000 2.809 92 T HA 0.408 4.757 4.350 -0.001 0.000 0.284 92 T C -2.327 172.377 174.700 0.006 0.000 0.992 92 T CA -1.367 60.745 62.100 0.020 0.000 0.957 92 T CB 1.428 70.299 68.868 0.006 0.000 0.942 92 T HN 0.260 nan 8.240 nan 0.000 0.439 93 P HA 0.134 nan 4.420 nan 0.000 0.269 93 P C 0.142 177.476 177.300 0.056 0.000 1.217 93 P CA -0.448 62.635 63.100 -0.028 0.000 0.783 93 P CB 0.365 32.025 31.700 -0.067 0.000 0.898 94 N N -0.342 118.403 118.700 0.076 0.000 2.353 94 N HA 0.072 4.811 4.740 -0.001 0.000 0.248 94 N C 0.010 175.719 175.510 0.332 0.000 1.240 94 N CA 0.289 53.486 53.050 0.244 0.000 0.862 94 N CB 0.188 38.885 38.487 0.349 0.000 1.086 94 N HN 0.320 nan 8.380 nan 0.000 0.453 95 S N 2.444 118.349 115.700 0.343 0.000 2.442 95 S HA 0.339 4.808 4.470 -0.001 0.000 0.297 95 S C -0.120 174.692 174.600 0.354 0.000 1.131 95 S CA -0.871 57.547 58.200 0.364 0.000 1.092 95 S CB 0.322 63.760 63.200 0.397 0.000 0.998 95 S HN 0.330 nan 8.310 nan 0.000 0.478 96 I N 4.886 125.597 120.570 0.235 0.000 2.517 96 I HA 0.179 4.349 4.170 -0.001 0.000 0.285 96 I C 1.209 177.345 176.117 0.032 0.000 1.106 96 I CA -0.170 61.165 61.300 0.057 0.000 1.402 96 I CB 0.988 39.006 38.000 0.031 0.000 1.399 96 I HN 0.874 nan 8.210 nan 0.000 0.535 97 A N 5.503 128.127 122.820 -0.327 0.000 1.993 97 A HA 0.690 5.010 4.320 -0.001 0.000 0.207 97 A C 0.859 178.263 177.584 -0.301 0.000 1.224 97 A CA 0.768 52.454 52.037 -0.586 0.000 0.749 97 A CB 0.257 18.388 19.000 -1.448 0.000 0.884 97 A HN 0.744 nan 8.150 nan 0.000 0.467 98 A N -1.114 121.553 122.820 -0.255 0.000 2.606 98 A HA 0.699 5.019 4.320 -0.001 0.000 0.293 98 A C -1.279 176.229 177.584 -0.125 0.000 1.082 98 A CA -0.280 51.664 52.037 -0.155 0.000 0.685 98 A CB 0.789 19.696 19.000 -0.154 0.000 1.284 98 A HN 0.655 nan 8.150 nan 0.000 0.408 99 I N 0.910 121.433 120.570 -0.078 0.000 2.647 99 I HA 0.711 4.881 4.170 -0.001 0.000 0.295 99 I C -0.317 175.773 176.117 -0.044 0.000 1.078 99 I CA -0.289 60.974 61.300 -0.061 0.000 1.048 99 I CB 2.271 40.256 38.000 -0.025 0.000 1.239 99 I HN 0.934 nan 8.210 nan 0.000 0.421 100 S N 6.666 122.340 115.700 -0.043 0.000 2.570 100 S HA 0.834 5.304 4.470 -0.001 0.000 0.286 100 S C -0.925 173.663 174.600 -0.019 0.000 1.099 100 S CA -0.860 57.322 58.200 -0.029 0.000 0.913 100 S CB 2.111 65.290 63.200 -0.035 0.000 1.085 100 S HN 0.612 nan 8.310 nan 0.000 0.480 101 M N 2.000 121.594 119.600 -0.010 0.000 2.378 101 M HA 0.513 4.993 4.480 -0.001 0.000 0.289 101 M C -1.037 175.260 176.300 -0.006 0.000 1.136 101 M CA -0.467 54.831 55.300 -0.003 0.000 0.917 101 M CB 2.792 35.396 32.600 0.007 0.000 1.669 101 M HN 0.917 nan 8.290 nan 0.000 0.461 102 K N 0.873 121.269 120.400 -0.006 0.000 2.385 102 K HA 0.760 5.079 4.320 -0.001 0.000 0.248 102 K C -1.347 175.251 176.600 -0.004 0.000 0.955 102 K CA -0.920 55.363 56.287 -0.006 0.000 0.816 102 K CB 2.258 34.752 32.500 -0.010 0.000 1.250 102 K HN 0.549 nan 8.250 nan 0.000 0.434 103 N N 0.000 118.697 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667