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 1lt6_1_M 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 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 P HA 0.413 nan 4.420 nan 0.000 0.275 2 P C 0.132 177.437 177.300 0.008 0.000 1.227 2 P CA -0.254 62.854 63.100 0.013 0.000 0.781 2 P CB 0.649 32.363 31.700 0.023 0.000 0.906 3 Q N 0.068 119.870 119.800 0.003 0.000 2.392 3 Q HA 0.087 4.427 4.340 -0.000 0.000 0.203 3 Q C 0.331 176.329 176.000 -0.003 0.000 0.917 3 Q CA 0.711 56.514 55.803 -0.000 0.000 0.939 3 Q CB 0.403 29.140 28.738 -0.002 0.000 1.063 3 Q HN 0.738 nan 8.270 nan 0.000 0.516 4 T N -4.084 110.468 114.554 -0.004 0.000 2.792 4 T HA 0.350 4.700 4.350 -0.000 0.000 0.303 4 T C 0.572 175.264 174.700 -0.013 0.000 1.310 4 T CA -0.793 61.301 62.100 -0.010 0.000 1.007 4 T CB 0.681 69.541 68.868 -0.013 0.000 1.335 4 T HN 0.009 nan 8.240 nan 0.000 0.504 5 I N 0.415 120.971 120.570 -0.023 0.000 2.439 5 I HA -0.084 4.086 4.170 -0.000 0.000 0.251 5 I C 2.082 178.178 176.117 -0.036 0.000 1.139 5 I CA 1.418 62.697 61.300 -0.036 0.000 1.438 5 I CB -0.162 37.807 38.000 -0.051 0.000 1.085 5 I HN 0.850 nan 8.210 nan 0.000 0.427 6 T N 0.206 114.741 114.554 -0.031 0.000 2.777 6 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 6 T C 1.753 176.444 174.700 -0.015 0.000 1.040 6 T CA 1.471 63.553 62.100 -0.029 0.000 1.141 6 T CB -0.168 68.682 68.868 -0.029 0.000 0.868 6 T HN 0.445 nan 8.240 nan 0.000 0.444 7 E N 0.371 120.566 120.200 -0.008 0.000 2.106 7 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 7 E C 2.155 178.766 176.600 0.018 0.000 0.984 7 E CA 0.711 57.111 56.400 0.000 0.000 0.806 7 E CB -0.092 29.607 29.700 -0.000 0.000 0.750 7 E HN 0.270 nan 8.360 nan 0.000 0.458 8 L N 0.606 121.844 121.223 0.025 0.000 2.027 8 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 8 L C 2.439 179.382 176.870 0.123 0.000 1.074 8 L CA 1.629 56.511 54.840 0.069 0.000 0.745 8 L CB -0.902 41.178 42.059 0.036 0.000 0.898 8 L HN 0.240 nan 8.230 nan 0.000 0.433 9 c N -0.758 117.867 118.600 0.042 0.000 2.419 9 c HA -0.121 4.449 4.570 -0.000 0.000 0.281 9 c C 2.976 177.123 174.090 0.095 0.000 1.336 9 c CA 1.222 57.568 56.329 0.028 0.000 1.770 9 c CB -1.182 41.292 42.510 -0.060 0.000 1.929 9 c HN 0.709 nan 8.230 nan 0.000 0.509 10 S N 0.449 116.181 115.700 0.053 0.000 2.399 10 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 10 S C 1.463 176.067 174.600 0.007 0.000 1.022 10 S CA 1.427 59.643 58.200 0.025 0.000 0.983 10 S CB -0.410 62.791 63.200 0.002 0.000 0.803 10 S HN 0.745 nan 8.310 nan 0.000 0.480 11 E N -0.443 119.745 120.200 -0.019 0.000 2.472 11 E HA -0.050 4.300 4.350 -0.000 0.000 0.200 11 E C -0.645 175.677 176.600 -0.463 0.000 1.046 11 E CA 0.561 56.822 56.400 -0.232 0.000 0.871 11 E CB 0.023 29.533 29.700 -0.318 0.000 0.806 11 E HN 0.549 nan 8.360 nan 0.000 0.533 12 Y N -0.049 120.265 120.300 0.022 0.000 2.468 12 Y HA 0.375 4.925 4.550 -0.000 0.000 0.342 12 Y C 0.488 176.432 175.900 0.074 0.000 1.021 12 Y CA -1.135 57.008 58.100 0.071 0.000 1.079 12 Y CB 1.143 39.656 38.460 0.087 0.000 1.226 12 Y HN -0.283 nan 8.280 nan 0.000 0.460 13 R N 0.730 121.378 120.500 0.246 0.000 2.577 13 R HA 0.239 4.579 4.340 -0.000 0.000 0.269 13 R C -0.240 176.213 176.300 0.255 0.000 1.084 13 R CA -0.642 55.569 56.100 0.185 0.000 1.163 13 R CB 0.153 30.539 30.300 0.142 0.000 1.100 13 R HN 0.789 nan 8.270 nan 0.000 0.547 14 N N -0.786 118.028 118.700 0.189 0.000 2.735 14 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 14 N C -1.154 174.490 175.510 0.223 0.000 1.083 14 N CA 1.693 54.872 53.050 0.215 0.000 0.703 14 N CB -1.187 37.460 38.487 0.265 0.000 1.005 14 N HN 0.810 nan 8.380 nan 0.000 0.550 15 T N -2.853 111.773 114.554 0.120 0.000 2.916 15 T HA 0.750 5.100 4.350 -0.000 0.000 0.292 15 T C -0.567 174.139 174.700 0.010 0.000 1.055 15 T CA -0.896 61.212 62.100 0.015 0.000 1.009 15 T CB 3.000 71.805 68.868 -0.105 0.000 1.118 15 T HN 0.309 nan 8.240 nan 0.000 0.497 16 Q N 0.582 120.374 119.800 -0.014 0.000 2.472 16 Q HA 0.598 4.938 4.340 -0.000 0.000 0.281 16 Q C -1.478 174.484 176.000 -0.063 0.000 0.997 16 Q CA -1.262 54.510 55.803 -0.051 0.000 0.828 16 Q CB 1.358 30.049 28.738 -0.077 0.000 1.443 16 Q HN 0.887 nan 8.270 nan 0.000 0.390 17 I N -1.484 119.019 120.570 -0.111 0.000 2.566 17 I HA 0.589 4.759 4.170 -0.000 0.000 0.303 17 I C -1.457 174.571 176.117 -0.148 0.000 0.983 17 I CA -0.559 60.692 61.300 -0.082 0.000 1.235 17 I CB 0.898 38.851 38.000 -0.078 0.000 1.386 17 I HN 0.605 nan 8.210 nan 0.000 0.494 18 Y N 2.607 122.836 120.300 -0.118 0.000 2.326 18 Y HA 0.466 5.016 4.550 -0.000 0.000 0.329 18 Y C -0.086 175.731 175.900 -0.138 0.000 0.973 18 Y CA -0.641 57.399 58.100 -0.101 0.000 1.162 18 Y CB 2.190 40.580 38.460 -0.117 0.000 1.147 18 Y HN 0.601 nan 8.280 nan 0.000 0.456 19 T N 5.617 120.180 114.554 0.016 0.000 2.739 19 T HA 0.181 4.531 4.350 -0.000 0.000 0.298 19 T C 1.254 175.922 174.700 -0.054 0.000 0.929 19 T CA -0.115 61.966 62.100 -0.033 0.000 1.014 19 T CB 0.252 69.100 68.868 -0.034 0.000 0.914 19 T HN 0.471 nan 8.240 nan 0.000 0.509 20 I N 2.179 122.668 120.570 -0.136 0.000 2.364 20 I HA 0.041 4.211 4.170 -0.000 0.000 0.241 20 I C 1.093 177.127 176.117 -0.139 0.000 1.082 20 I CA 0.495 61.648 61.300 -0.246 0.000 1.401 20 I CB -0.836 36.834 38.000 -0.551 0.000 1.126 20 I HN 0.594 nan 8.210 nan 0.000 0.429 21 N N 2.435 121.080 118.700 -0.091 0.000 2.738 21 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 21 N C -0.509 174.999 175.510 -0.003 0.000 1.047 21 N CA 1.135 54.164 53.050 -0.034 0.000 0.707 21 N CB -0.880 37.593 38.487 -0.022 0.000 0.937 21 N HN 0.554 nan 8.380 nan 0.000 0.545 22 D N -1.004 119.407 120.400 0.019 0.000 2.710 22 D HA 0.243 4.883 4.640 -0.000 0.000 0.276 22 D C -0.948 175.488 176.300 0.226 0.000 1.267 22 D CA -0.634 53.431 54.000 0.108 0.000 0.772 22 D CB 0.867 41.748 40.800 0.134 0.000 1.299 22 D HN 0.175 nan 8.370 nan 0.000 0.421 23 K N 0.900 121.438 120.400 0.230 0.000 2.090 23 K HA 0.540 4.860 4.320 -0.000 0.000 0.250 23 K C 0.155 176.943 176.600 0.314 0.000 1.004 23 K CA -0.705 55.719 56.287 0.229 0.000 0.919 23 K CB 0.934 33.488 32.500 0.091 0.000 1.045 23 K HN 0.389 nan 8.250 nan 0.000 0.471 24 I N 2.338 123.009 120.570 0.168 0.000 2.588 24 I HA -0.086 4.084 4.170 -0.000 0.000 0.283 24 I C 1.451 177.566 176.117 -0.004 0.000 1.119 24 I CA -0.153 61.053 61.300 -0.157 0.000 1.419 24 I CB 0.635 38.627 38.000 -0.014 0.000 1.394 24 I HN 0.640 nan 8.210 nan 0.000 0.562 25 L N 4.618 125.749 121.223 -0.154 0.000 2.084 25 L HA 0.034 4.374 4.340 -0.000 0.000 0.202 25 L C 1.051 177.959 176.870 0.064 0.000 1.074 25 L CA 0.896 55.743 54.840 0.011 0.000 0.757 25 L CB 0.270 42.320 42.059 -0.014 0.000 0.918 25 L HN 0.831 nan 8.230 nan 0.000 0.444 26 S N -2.375 113.273 115.700 -0.086 0.000 2.599 26 S HA 0.408 4.878 4.470 -0.000 0.000 0.287 26 S C -1.284 173.169 174.600 -0.244 0.000 1.105 26 S CA -0.584 57.523 58.200 -0.154 0.000 0.899 26 S CB 2.054 65.182 63.200 -0.120 0.000 1.100 26 S HN 0.171 nan 8.310 nan 0.000 0.482 27 Y N 0.822 120.793 120.300 -0.549 0.000 2.354 27 Y HA 0.606 5.156 4.550 -0.000 0.000 0.330 27 Y C -1.126 174.584 175.900 -0.317 0.000 1.011 27 Y CA -0.206 57.614 58.100 -0.466 0.000 1.099 27 Y CB 1.964 39.995 38.460 -0.716 0.000 1.179 27 Y HN 0.850 nan 8.280 nan 0.000 0.442 28 T N 6.428 120.645 114.554 -0.561 0.000 2.807 28 T HA 0.328 4.678 4.350 -0.000 0.000 0.279 28 T C -1.354 172.985 174.700 -0.603 0.000 0.993 28 T CA -0.733 61.115 62.100 -0.421 0.000 0.970 28 T CB 1.348 70.066 68.868 -0.249 0.000 0.950 28 T HN 0.679 nan 8.240 nan 0.000 0.441 29 E N 1.825 121.788 120.200 -0.394 0.000 2.224 29 E HA 0.528 4.878 4.350 -0.000 0.000 0.265 29 E C -1.240 175.282 176.600 -0.129 0.000 0.878 29 E CA -0.512 55.714 56.400 -0.289 0.000 0.759 29 E CB 1.474 31.097 29.700 -0.128 0.000 1.164 29 E HN 0.517 nan 8.360 nan 0.000 0.414 30 S N 4.312 119.948 115.700 -0.105 0.000 2.503 30 S HA 0.377 4.847 4.470 -0.000 0.000 0.301 30 S C 0.116 174.693 174.600 -0.038 0.000 1.087 30 S CA -0.583 57.579 58.200 -0.063 0.000 1.042 30 S CB 1.308 64.469 63.200 -0.064 0.000 1.043 30 S HN 0.784 nan 8.310 nan 0.000 0.489 31 M N 3.729 123.314 119.600 -0.025 0.000 2.306 31 M HA 0.415 4.895 4.480 -0.000 0.000 0.292 31 M C 0.401 176.693 176.300 -0.013 0.000 1.018 31 M CA -0.120 55.172 55.300 -0.014 0.000 1.007 31 M CB 0.093 32.689 32.600 -0.007 0.000 1.510 31 M HN 0.746 nan 8.290 nan 0.000 0.537 32 A N 1.101 123.910 122.820 -0.018 0.000 2.462 32 A HA 0.516 4.836 4.320 -0.000 0.000 0.243 32 A C 0.696 178.272 177.584 -0.013 0.000 1.076 32 A CA 0.095 52.123 52.037 -0.015 0.000 0.773 32 A CB -0.210 18.779 19.000 -0.018 0.000 1.010 32 A HN 0.532 nan 8.150 nan 0.000 0.493 33 G N 0.551 109.345 108.800 -0.010 0.000 2.353 33 G HA2 0.357 4.317 3.960 -0.000 0.000 0.239 33 G HA3 0.357 4.317 3.960 -0.000 0.000 0.239 33 G C 0.571 175.466 174.900 -0.009 0.000 1.295 33 G CA 0.400 45.495 45.100 -0.008 0.000 0.884 33 G HN 1.006 nan 8.290 nan 0.000 0.537 34 K N -0.152 120.244 120.400 -0.007 0.000 3.547 34 K HA -0.157 4.163 4.320 -0.000 0.000 0.309 34 K C 0.776 177.371 176.600 -0.009 0.000 1.324 34 K CA 1.298 57.581 56.287 -0.007 0.000 0.988 34 K CB -0.453 32.042 32.500 -0.008 0.000 1.261 34 K HN 0.446 nan 8.250 nan 0.000 0.444 35 R N 1.073 121.566 120.500 -0.012 0.000 2.734 35 R HA 0.120 4.460 4.340 -0.000 0.000 0.395 35 R C -1.045 175.242 176.300 -0.022 0.000 1.096 35 R CA -0.139 55.950 56.100 -0.018 0.000 1.071 35 R CB 0.618 30.904 30.300 -0.023 0.000 1.348 35 R HN 0.155 nan 8.270 nan 0.000 0.600 36 E N 2.290 122.481 120.200 -0.015 0.000 1.865 36 E HA 0.200 4.550 4.350 -0.000 0.000 0.269 36 E C 0.585 177.172 176.600 -0.021 0.000 1.177 36 E CA 0.152 56.541 56.400 -0.017 0.000 0.932 36 E CB 0.352 30.047 29.700 -0.008 0.000 1.066 36 E HN 0.290 nan 8.360 nan 0.000 0.405 37 M N -1.249 118.327 119.600 -0.040 0.000 3.213 37 M HA 0.687 5.167 4.480 -0.000 0.000 0.278 37 M C -1.329 174.910 176.300 -0.102 0.000 1.332 37 M CA -1.205 54.066 55.300 -0.049 0.000 0.810 37 M CB 1.467 34.046 32.600 -0.036 0.000 1.676 37 M HN -0.064 nan 8.290 nan 0.000 0.463 38 V N 1.286 121.130 119.914 -0.117 0.000 2.760 38 V HA 0.674 4.794 4.120 -0.000 0.000 0.309 38 V C -1.063 174.925 176.094 -0.176 0.000 1.077 38 V CA -0.492 61.670 62.300 -0.231 0.000 0.910 38 V CB 2.209 33.906 31.823 -0.209 0.000 1.008 38 V HN 0.730 nan 8.190 nan 0.000 0.424 39 I N 5.455 125.874 120.570 -0.251 0.000 2.533 39 I HA 0.637 4.807 4.170 -0.000 0.000 0.290 39 I C -0.624 175.383 176.117 -0.183 0.000 1.056 39 I CA -0.631 60.578 61.300 -0.151 0.000 1.057 39 I CB 2.019 39.937 38.000 -0.136 0.000 1.240 39 I HN 0.629 nan 8.210 nan 0.000 0.423 40 I N 2.175 122.697 120.570 -0.079 0.000 2.785 40 I HA 0.873 5.043 4.170 -0.000 0.000 0.302 40 I C -0.454 175.588 176.117 -0.125 0.000 1.069 40 I CA -0.335 60.896 61.300 -0.116 0.000 1.045 40 I CB 2.479 40.440 38.000 -0.065 0.000 1.236 40 I HN 0.634 nan 8.210 nan 0.000 0.429 41 T N 0.654 115.044 114.554 -0.275 0.000 2.883 41 T HA 0.712 5.062 4.350 -0.000 0.000 0.296 41 T C -0.976 173.461 174.700 -0.439 0.000 1.117 41 T CA -0.542 61.432 62.100 -0.210 0.000 1.006 41 T CB 1.768 70.565 68.868 -0.118 0.000 1.191 41 T HN 0.501 nan 8.240 nan 0.000 0.508 42 F N 0.442 120.426 119.950 0.057 0.000 2.618 42 F HA 0.606 5.133 4.527 -0.000 0.000 0.332 42 F C 1.648 177.478 175.800 0.049 0.000 1.061 42 F CA -1.328 56.718 58.000 0.077 0.000 0.974 42 F CB 1.648 40.715 39.000 0.112 0.000 1.310 42 F HN 0.481 nan 8.300 nan 0.000 0.491 43 K N 0.395 120.946 120.400 0.252 0.000 2.209 43 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 43 K C 1.769 178.446 176.600 0.128 0.000 1.048 43 K CA 1.619 57.993 56.287 0.146 0.000 0.940 43 K CB -0.338 32.241 32.500 0.130 0.000 0.729 43 K HN 0.716 nan 8.250 nan 0.000 0.451 44 S N -1.236 114.562 115.700 0.164 0.000 2.507 44 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 44 S C 1.461 176.118 174.600 0.094 0.000 0.988 44 S CA 0.979 59.249 58.200 0.117 0.000 0.944 44 S CB -0.076 63.196 63.200 0.119 0.000 0.762 44 S HN 0.430 nan 8.310 nan 0.000 0.526 45 G N 1.509 110.368 108.800 0.099 0.000 2.213 45 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.236 45 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.236 45 G C -0.153 174.744 174.900 -0.005 0.000 0.991 45 G CA -0.017 45.108 45.100 0.042 0.000 0.629 45 G HN 0.772 nan 8.290 nan 0.000 0.517 46 E N 1.243 121.450 120.200 0.010 0.000 2.360 46 E HA 0.474 4.824 4.350 -0.000 0.000 0.269 46 E C -0.707 175.707 176.600 -0.309 0.000 1.022 46 E CA 0.204 56.482 56.400 -0.204 0.000 0.887 46 E CB 1.089 30.659 29.700 -0.216 0.000 0.990 46 E HN 0.097 nan 8.360 nan 0.000 0.426 47 T N 3.253 117.450 114.554 -0.595 0.000 2.829 47 T HA 0.561 4.911 4.350 -0.000 0.000 0.280 47 T C -0.980 173.254 174.700 -0.777 0.000 0.999 47 T CA -0.433 61.389 62.100 -0.464 0.000 0.983 47 T CB 0.287 69.004 68.868 -0.252 0.000 0.968 47 T HN 0.325 nan 8.240 nan 0.000 0.446 48 F N 1.483 121.431 119.950 -0.004 0.000 2.599 48 F HA 0.561 5.088 4.527 -0.000 0.000 0.311 48 F C 0.073 175.868 175.800 -0.008 0.000 1.076 48 F CA -1.104 56.893 58.000 -0.004 0.000 0.937 48 F CB 2.052 41.063 39.000 0.019 0.000 1.282 48 F HN 0.486 nan 8.300 nan 0.000 0.460 49 Q N -0.100 119.826 119.800 0.210 0.000 2.496 49 Q HA 0.882 5.222 4.340 -0.000 0.000 0.286 49 Q C -2.046 174.028 176.000 0.122 0.000 1.103 49 Q CA -1.201 54.666 55.803 0.107 0.000 0.813 49 Q CB 2.703 31.479 28.738 0.065 0.000 1.444 49 Q HN 0.409 nan 8.270 nan 0.000 0.443 50 V N 1.690 121.647 119.914 0.071 0.000 2.350 50 V HA 0.230 4.350 4.120 -0.000 0.000 0.285 50 V C -0.348 175.781 176.094 0.059 0.000 1.014 50 V CA -0.590 61.755 62.300 0.075 0.000 0.831 50 V CB 1.182 33.029 31.823 0.040 0.000 1.000 50 V HN 0.746 nan 8.190 nan 0.000 0.433 51 E N 2.452 122.708 120.200 0.094 0.000 2.422 51 E HA 0.182 4.532 4.350 -0.000 0.000 0.260 51 E C -0.327 176.321 176.600 0.080 0.000 1.108 51 E CA -0.270 56.185 56.400 0.092 0.000 0.943 51 E CB 1.105 30.886 29.700 0.136 0.000 0.961 51 E HN 0.451 nan 8.360 nan 0.000 0.443 52 V N 3.569 123.525 119.914 0.071 0.000 2.811 52 V HA 0.056 4.176 4.120 -0.000 0.000 0.302 52 V C -1.968 174.204 176.094 0.129 0.000 1.063 52 V CA -1.264 61.069 62.300 0.056 0.000 1.088 52 V CB 0.479 32.321 31.823 0.032 0.000 0.982 52 V HN 0.622 nan 8.190 nan 0.000 0.485 53 P HA 0.415 nan 4.420 nan 0.000 0.268 53 P C 0.141 177.574 177.300 0.222 0.000 1.208 53 P CA 0.505 63.716 63.100 0.184 0.000 0.777 53 P CB 0.589 32.324 31.700 0.058 0.000 0.875 54 G N -0.569 108.430 108.800 0.331 0.000 2.489 54 G HA2 0.214 4.174 3.960 -0.000 0.000 0.305 54 G HA3 0.214 4.174 3.960 -0.000 0.000 0.305 54 G C 0.558 175.415 174.900 -0.073 0.000 1.311 54 G CA -0.341 44.778 45.100 0.031 0.000 0.813 54 G HN 0.203 nan 8.290 nan 0.000 0.480 55 S N -0.274 115.360 115.700 -0.110 0.000 2.419 55 S HA -0.172 4.298 4.470 -0.000 0.000 0.235 55 S C 2.172 176.670 174.600 -0.171 0.000 1.019 55 S CA 2.353 60.488 58.200 -0.107 0.000 0.982 55 S CB -0.182 62.967 63.200 -0.085 0.000 0.789 55 S HN 0.621 nan 8.310 nan 0.000 0.490 56 Q N 0.567 120.166 119.800 -0.335 0.000 2.482 56 Q HA 0.088 4.428 4.340 -0.000 0.000 0.209 56 Q C -0.157 175.632 176.000 -0.351 0.000 0.961 56 Q CA 0.733 56.314 55.803 -0.369 0.000 0.945 56 Q CB -0.296 28.160 28.738 -0.470 0.000 1.012 56 Q HN 0.517 nan 8.270 nan 0.000 0.515 57 H N 0.969 119.990 119.070 -0.082 0.000 2.467 57 H HA 0.359 4.915 4.556 -0.000 0.000 0.326 57 H C 0.354 175.668 175.328 -0.023 0.000 1.094 57 H CA -1.233 54.781 56.048 -0.056 0.000 1.253 57 H CB 0.875 30.609 29.762 -0.046 0.000 1.439 57 H HN 0.243 nan 8.280 nan 0.000 0.479 58 I N -1.100 119.546 120.570 0.126 0.000 2.834 58 I HA 0.194 4.364 4.170 -0.000 0.000 0.305 58 I C 0.701 176.862 176.117 0.072 0.000 1.008 58 I CA -0.676 60.671 61.300 0.079 0.000 1.273 58 I CB 0.945 38.987 38.000 0.071 0.000 1.432 58 I HN 0.225 nan 8.210 nan 0.000 0.557 59 D N 1.883 122.313 120.400 0.050 0.000 2.157 59 D HA -0.235 4.405 4.640 -0.000 0.000 0.191 59 D C 2.289 178.608 176.300 0.031 0.000 1.004 59 D CA 2.508 56.530 54.000 0.037 0.000 0.854 59 D CB -0.166 40.651 40.800 0.029 0.000 0.936 59 D HN 0.807 nan 8.370 nan 0.000 0.446 60 S N -0.442 115.280 115.700 0.037 0.000 2.442 60 S HA -0.168 4.302 4.470 -0.000 0.000 0.236 60 S C 1.762 176.378 174.600 0.027 0.000 1.007 60 S CA 0.746 58.966 58.200 0.033 0.000 0.965 60 S CB -0.283 62.942 63.200 0.042 0.000 0.773 60 S HN 0.339 nan 8.310 nan 0.000 0.504 61 Q N 0.701 120.519 119.800 0.030 0.000 2.212 61 Q HA 0.087 4.427 4.340 -0.000 0.000 0.199 61 Q C 1.959 177.926 176.000 -0.055 0.000 0.950 61 Q CA 0.589 56.394 55.803 0.004 0.000 0.863 61 Q CB -0.048 28.707 28.738 0.028 0.000 0.944 61 Q HN 0.447 nan 8.270 nan 0.000 0.465 62 K N 1.371 121.744 120.400 -0.045 0.000 2.074 62 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 62 K C 1.952 178.525 176.600 -0.045 0.000 1.048 62 K CA 1.749 57.999 56.287 -0.062 0.000 0.926 62 K CB -0.152 32.336 32.500 -0.021 0.000 0.713 62 K HN 0.224 nan 8.250 nan 0.000 0.444 63 K N 0.440 120.828 120.400 -0.020 0.000 2.167 63 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 63 K C 1.978 178.571 176.600 -0.012 0.000 1.052 63 K CA 1.251 57.531 56.287 -0.011 0.000 0.956 63 K CB -0.378 32.122 32.500 -0.000 0.000 0.735 63 K HN 0.028 nan 8.250 nan 0.000 0.451 64 A N 1.158 123.971 122.820 -0.013 0.000 2.014 64 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 64 A C 2.142 179.716 177.584 -0.017 0.000 1.163 64 A CA 0.843 52.876 52.037 -0.007 0.000 0.652 64 A CB -0.614 18.389 19.000 0.004 0.000 0.808 64 A HN 0.297 nan 8.150 nan 0.000 0.449 65 I N -0.253 120.289 120.570 -0.047 0.000 2.315 65 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 65 I C 2.252 178.351 176.117 -0.029 0.000 1.117 65 I CA 1.020 62.282 61.300 -0.063 0.000 1.404 65 I CB -0.238 37.671 38.000 -0.151 0.000 1.071 65 I HN 0.250 nan 8.210 nan 0.000 0.419 66 E N 0.642 120.827 120.200 -0.024 0.000 2.106 66 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 66 E C 2.140 178.746 176.600 0.010 0.000 0.984 66 E CA 0.874 57.272 56.400 -0.004 0.000 0.806 66 E CB -0.372 29.326 29.700 -0.004 0.000 0.750 66 E HN 0.446 nan 8.360 nan 0.000 0.458 67 R N 0.172 120.676 120.500 0.006 0.000 2.092 67 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 67 R C 2.234 178.547 176.300 0.021 0.000 1.119 67 R CA 1.333 57.440 56.100 0.013 0.000 0.970 67 R CB -0.121 30.184 30.300 0.008 0.000 0.864 67 R HN 0.046 nan 8.270 nan 0.000 0.440 68 M N 1.173 120.785 119.600 0.020 0.000 2.132 68 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 68 M C 1.569 177.902 176.300 0.054 0.000 1.065 68 M CA 1.740 57.059 55.300 0.032 0.000 1.122 68 M CB 0.019 32.636 32.600 0.027 0.000 1.365 68 M HN -0.010 nan 8.290 nan 0.000 0.411 69 K N -0.166 120.267 120.400 0.054 0.000 2.097 69 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 69 K C 1.629 178.292 176.600 0.106 0.000 1.049 69 K CA 1.508 57.847 56.287 0.086 0.000 0.933 69 K CB -0.493 32.045 32.500 0.062 0.000 0.717 69 K HN 0.385 nan 8.250 nan 0.000 0.442 70 D N 0.561 121.000 120.400 0.065 0.000 2.084 70 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 70 D C 1.954 178.283 176.300 0.048 0.000 0.990 70 D CA 1.389 55.419 54.000 0.050 0.000 0.826 70 D CB -0.549 40.269 40.800 0.030 0.000 0.971 70 D HN 0.086 nan 8.370 nan 0.000 0.453 71 T N 1.540 116.122 114.554 0.046 0.000 2.665 71 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 71 T C 2.211 176.949 174.700 0.063 0.000 1.035 71 T CA 0.748 62.873 62.100 0.042 0.000 1.151 71 T CB -0.418 68.472 68.868 0.036 0.000 0.862 71 T HN 0.113 nan 8.240 nan 0.000 0.438 72 L N 0.495 121.778 121.223 0.101 0.000 1.989 72 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 72 L C 2.943 179.893 176.870 0.132 0.000 1.071 72 L CA 1.609 56.542 54.840 0.156 0.000 0.749 72 L CB -0.601 41.589 42.059 0.219 0.000 0.890 72 L HN 0.197 nan 8.230 nan 0.000 0.431 73 R N 0.391 120.936 120.500 0.074 0.000 2.083 73 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 73 R C 2.311 178.535 176.300 -0.128 0.000 1.137 73 R CA 1.948 57.903 56.100 -0.242 0.000 0.951 73 R CB -0.382 29.811 30.300 -0.177 0.000 0.851 73 R HN 0.229 nan 8.270 nan 0.000 0.434 74 I N 1.089 121.634 120.570 -0.042 0.000 2.315 74 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 74 I C 1.713 177.815 176.117 -0.025 0.000 1.117 74 I CA 1.694 62.974 61.300 -0.033 0.000 1.404 74 I CB -0.386 37.605 38.000 -0.015 0.000 1.071 74 I HN 0.157 nan 8.210 nan 0.000 0.419 75 T N -0.390 114.171 114.554 0.011 0.000 2.708 75 T HA -0.243 4.107 4.350 -0.000 0.000 0.266 75 T C 1.769 176.474 174.700 0.007 0.000 1.037 75 T CA 2.009 64.125 62.100 0.027 0.000 1.146 75 T CB -0.640 68.275 68.868 0.077 0.000 0.865 75 T HN 0.483 nan 8.240 nan 0.000 0.435 76 Y N 1.686 121.944 120.300 -0.070 0.000 2.181 76 Y HA -0.036 4.514 4.550 -0.000 0.000 0.288 76 Y C 2.005 177.844 175.900 -0.102 0.000 1.146 76 Y CA 1.035 59.081 58.100 -0.090 0.000 1.164 76 Y CB -0.575 37.791 38.460 -0.156 0.000 0.982 76 Y HN 0.108 nan 8.280 nan 0.000 0.515 77 L N -0.294 120.802 121.223 -0.212 0.000 2.083 77 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 77 L C 2.231 178.960 176.870 -0.235 0.000 1.083 77 L CA 2.008 56.702 54.840 -0.243 0.000 0.752 77 L CB -0.734 41.265 42.059 -0.100 0.000 0.899 77 L HN 0.419 nan 8.230 nan 0.000 0.433 78 T N -4.627 109.827 114.554 -0.167 0.000 3.107 78 T HA 0.080 4.430 4.350 -0.000 0.000 0.249 78 T C 0.617 175.241 174.700 -0.127 0.000 1.096 78 T CA -0.163 61.864 62.100 -0.122 0.000 1.012 78 T CB -0.017 68.809 68.868 -0.070 0.000 0.977 78 T HN 0.361 nan 8.240 nan 0.000 0.527 79 E N 0.782 120.871 120.200 -0.186 0.000 2.586 79 E HA -0.150 4.200 4.350 -0.000 0.000 0.259 79 E C -0.731 175.837 176.600 -0.053 0.000 1.107 79 E CA 0.417 56.733 56.400 -0.140 0.000 0.754 79 E CB -2.265 27.356 29.700 -0.132 0.000 1.335 79 E HN 0.491 nan 8.360 nan 0.000 0.411 80 T N 0.988 115.523 114.554 -0.032 0.000 2.851 80 T HA 0.156 4.506 4.350 -0.000 0.000 0.298 80 T C 0.361 175.083 174.700 0.037 0.000 0.977 80 T CA -0.333 61.767 62.100 0.000 0.000 1.126 80 T CB 0.776 69.644 68.868 0.000 0.000 0.916 80 T HN 0.055 nan 8.240 nan 0.000 0.529 81 K N 3.941 124.362 120.400 0.035 0.000 2.436 81 K HA 0.101 4.421 4.320 -0.000 0.000 0.282 81 K C 0.100 176.734 176.600 0.056 0.000 1.044 81 K CA -0.028 56.291 56.287 0.054 0.000 1.028 81 K CB 0.052 32.571 32.500 0.030 0.000 0.919 81 K HN 0.402 nan 8.250 nan 0.000 0.474 82 I N 3.434 124.057 120.570 0.088 0.000 2.474 82 I HA 0.002 4.172 4.170 -0.000 0.000 0.287 82 I C 1.014 177.122 176.117 -0.015 0.000 1.048 82 I CA 0.281 61.613 61.300 0.054 0.000 1.383 82 I CB 1.463 39.522 38.000 0.099 0.000 1.412 82 I HN 0.778 nan 8.210 nan 0.000 0.531 83 D N 4.481 124.862 120.400 -0.031 0.000 2.468 83 D HA 0.091 4.730 4.640 -0.000 0.000 0.243 83 D C 0.419 176.675 176.300 -0.073 0.000 0.994 83 D CA 1.076 55.049 54.000 -0.045 0.000 0.932 83 D CB 0.791 41.572 40.800 -0.031 0.000 1.078 83 D HN 0.498 nan 8.370 nan 0.000 0.473 84 K N -0.507 119.846 120.400 -0.078 0.000 2.536 84 K HA 0.545 4.865 4.320 -0.000 0.000 0.269 84 K C -1.780 174.748 176.600 -0.120 0.000 0.965 84 K CA -0.735 55.496 56.287 -0.093 0.000 0.860 84 K CB 1.493 33.953 32.500 -0.068 0.000 1.423 84 K HN -0.020 nan 8.250 nan 0.000 0.438 85 L N 1.922 123.057 121.223 -0.147 0.000 2.408 85 L HA 0.527 4.867 4.340 -0.000 0.000 0.268 85 L C -0.898 175.877 176.870 -0.159 0.000 0.986 85 L CA -1.152 53.565 54.840 -0.206 0.000 0.820 85 L CB 2.007 43.817 42.059 -0.414 0.000 1.303 85 L HN 0.706 nan 8.230 nan 0.000 0.411 86 c N 4.582 123.068 118.600 -0.190 0.000 2.303 86 c HA 0.846 5.416 4.570 -0.000 0.000 0.326 86 c C -0.029 173.892 174.090 -0.282 0.000 1.285 86 c CA -0.356 55.850 56.329 -0.205 0.000 1.675 86 c CB 0.370 42.732 42.510 -0.247 0.000 2.289 86 c HN 0.626 nan 8.230 nan 0.000 0.512 87 V N 3.942 123.740 119.914 -0.194 0.000 3.078 87 V HA 0.707 4.827 4.120 -0.000 0.000 0.311 87 V C -1.089 174.950 176.094 -0.090 0.000 1.138 87 V CA -0.829 61.386 62.300 -0.142 0.000 1.007 87 V CB 1.826 33.694 31.823 0.075 0.000 1.045 87 V HN 0.927 nan 8.190 nan 0.000 0.432 88 W N 3.510 124.863 121.300 0.089 0.000 2.332 88 W HA 0.397 5.057 4.660 -0.000 0.000 0.306 88 W C 1.141 177.730 176.519 0.117 0.000 1.149 88 W CA -0.266 57.132 57.345 0.087 0.000 1.271 88 W CB 1.121 30.617 29.460 0.060 0.000 1.243 88 W HN 0.957 nan 8.180 nan 0.000 0.459 89 N N 1.636 120.523 118.700 0.311 0.000 2.461 89 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 89 N C 0.540 176.162 175.510 0.186 0.000 1.134 89 N CA 0.098 53.292 53.050 0.240 0.000 0.878 89 N CB -0.037 38.570 38.487 0.199 0.000 0.972 89 N HN 0.288 nan 8.380 nan 0.000 0.456 90 N N 1.098 119.912 118.700 0.190 0.000 2.362 90 N HA 0.049 4.789 4.740 -0.000 0.000 0.211 90 N C -0.554 175.006 175.510 0.083 0.000 1.170 90 N CA 0.103 53.222 53.050 0.115 0.000 0.828 90 N CB 0.243 38.784 38.487 0.090 0.000 1.034 90 N HN 0.107 nan 8.380 nan 0.000 0.475 91 K N -0.427 120.038 120.400 0.109 0.000 2.512 91 K HA 0.429 4.749 4.320 -0.000 0.000 0.263 91 K C -1.027 175.620 176.600 0.077 0.000 0.966 91 K CA -0.433 55.900 56.287 0.077 0.000 0.851 91 K CB 1.853 34.402 32.500 0.082 0.000 1.395 91 K HN -0.117 nan 8.250 nan 0.000 0.440 92 T N 2.985 117.565 114.554 0.044 0.000 2.864 92 T HA 0.404 4.754 4.350 -0.000 0.000 0.299 92 T C -2.327 172.377 174.700 0.006 0.000 1.011 92 T CA -1.183 60.931 62.100 0.022 0.000 0.975 92 T CB 1.498 70.372 68.868 0.010 0.000 0.962 92 T HN 0.271 nan 8.240 nan 0.000 0.448 93 P HA 0.242 nan 4.420 nan 0.000 0.274 93 P C -0.045 177.296 177.300 0.068 0.000 1.260 93 P CA -0.667 62.419 63.100 -0.022 0.000 0.793 93 P CB 0.463 32.125 31.700 -0.063 0.000 1.048 94 N N -0.787 117.981 118.700 0.113 0.000 2.492 94 N HA 0.148 4.887 4.740 -0.000 0.000 0.260 94 N C -0.124 175.577 175.510 0.318 0.000 1.215 94 N CA -0.002 53.206 53.050 0.264 0.000 0.923 94 N CB 0.244 38.958 38.487 0.378 0.000 1.092 94 N HN 0.252 nan 8.380 nan 0.000 0.448 95 S N 1.842 117.740 115.700 0.330 0.000 2.475 95 S HA 0.306 4.776 4.470 -0.000 0.000 0.281 95 S C 0.033 174.864 174.600 0.384 0.000 1.198 95 S CA -0.801 57.617 58.200 0.362 0.000 1.063 95 S CB 0.122 63.563 63.200 0.403 0.000 0.972 95 S HN 0.298 nan 8.310 nan 0.000 0.486 96 I N 4.524 125.240 120.570 0.243 0.000 2.556 96 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 96 I C 1.168 177.308 176.117 0.037 0.000 1.114 96 I CA -0.206 61.134 61.300 0.067 0.000 1.418 96 I CB 0.963 38.980 38.000 0.029 0.000 1.394 96 I HN 0.809 nan 8.210 nan 0.000 0.552 97 A N 5.238 127.857 122.820 -0.335 0.000 1.993 97 A HA 0.716 5.036 4.320 -0.000 0.000 0.207 97 A C 0.825 178.209 177.584 -0.332 0.000 1.224 97 A CA 0.755 52.398 52.037 -0.656 0.000 0.749 97 A CB 0.277 18.392 19.000 -1.476 0.000 0.884 97 A HN 0.788 nan 8.150 nan 0.000 0.467 98 A N -1.164 121.500 122.820 -0.261 0.000 2.610 98 A HA 0.692 5.012 4.320 -0.000 0.000 0.291 98 A C -1.397 176.109 177.584 -0.130 0.000 1.086 98 A CA -0.228 51.711 52.037 -0.164 0.000 0.677 98 A CB 0.647 19.544 19.000 -0.171 0.000 1.278 98 A HN 0.691 nan 8.150 nan 0.000 0.414 99 I N 0.276 120.796 120.570 -0.084 0.000 2.722 99 I HA 0.694 4.864 4.170 -0.000 0.000 0.295 99 I C -0.739 175.350 176.117 -0.047 0.000 1.161 99 I CA -0.313 60.947 61.300 -0.067 0.000 1.032 99 I CB 2.150 40.129 38.000 -0.034 0.000 1.244 99 I HN 0.708 nan 8.210 nan 0.000 0.421 100 S N 7.264 122.935 115.700 -0.047 0.000 2.513 100 S HA 0.797 5.267 4.470 -0.000 0.000 0.299 100 S C -0.985 173.602 174.600 -0.022 0.000 1.087 100 S CA -0.622 57.558 58.200 -0.034 0.000 1.012 100 S CB 1.376 64.551 63.200 -0.041 0.000 1.044 100 S HN 0.612 nan 8.310 nan 0.000 0.485 101 M N 3.440 123.033 119.600 -0.012 0.000 2.446 101 M HA 0.514 4.994 4.480 -0.000 0.000 0.294 101 M C -1.133 175.164 176.300 -0.005 0.000 1.158 101 M CA -0.522 54.776 55.300 -0.003 0.000 0.899 101 M CB 2.604 35.208 32.600 0.007 0.000 1.687 101 M HN 0.454 nan 8.290 nan 0.000 0.455 102 K N 2.554 122.952 120.400 -0.003 0.000 2.507 102 K HA 0.654 4.974 4.320 -0.000 0.000 0.252 102 K C -1.641 174.958 176.600 -0.001 0.000 0.943 102 K CA -0.520 55.765 56.287 -0.004 0.000 0.808 102 K CB 2.121 34.617 32.500 -0.007 0.000 1.142 102 K HN 0.765 nan 8.250 nan 0.000 0.426 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667