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 2o2l_1_K DATA FIRST_RESID 1 DATA SEQUENCE APQSITELCS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLCVWNN KTPNSIAAIS DATA SEQUENCE MEK 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 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 P HA 0.346 nan 4.420 nan 0.000 0.272 2 P C -0.560 176.739 177.300 -0.002 0.000 1.223 2 P CA 0.090 63.187 63.100 -0.005 0.000 0.784 2 P CB 0.677 32.378 31.700 0.002 0.000 0.923 3 Q N -0.266 119.530 119.800 -0.007 0.000 2.159 3 Q HA 0.236 4.576 4.340 0.001 0.000 0.217 3 Q C 0.189 176.184 176.000 -0.009 0.000 0.818 3 Q CA -0.208 55.591 55.803 -0.007 0.000 1.008 3 Q CB 0.588 29.322 28.738 -0.008 0.000 1.148 3 Q HN 0.657 nan 8.270 nan 0.000 0.491 4 S N -1.663 114.030 115.700 -0.012 0.000 2.611 4 S HA 0.333 4.804 4.470 0.001 0.000 0.268 4 S C 0.223 174.811 174.600 -0.020 0.000 1.156 4 S CA -0.863 57.327 58.200 -0.016 0.000 0.817 4 S CB 0.607 63.795 63.200 -0.019 0.000 1.122 4 S HN 0.168 nan 8.310 nan 0.000 0.466 5 I N 1.063 121.616 120.570 -0.029 0.000 2.315 5 I HA -0.112 4.059 4.170 0.001 0.000 0.248 5 I C 2.136 178.225 176.117 -0.047 0.000 1.117 5 I CA 1.928 63.203 61.300 -0.042 0.000 1.404 5 I CB -0.393 37.574 38.000 -0.054 0.000 1.071 5 I HN 0.886 nan 8.210 nan 0.000 0.419 6 T N 0.198 114.725 114.554 -0.044 0.000 2.708 6 T HA -0.254 4.096 4.350 0.001 0.000 0.266 6 T C 1.744 176.423 174.700 -0.035 0.000 1.037 6 T CA 1.850 63.923 62.100 -0.045 0.000 1.146 6 T CB -0.240 68.603 68.868 -0.041 0.000 0.865 6 T HN 0.454 nan 8.240 nan 0.000 0.435 7 E N 0.361 120.544 120.200 -0.028 0.000 2.077 7 E HA -0.096 4.254 4.350 0.001 0.000 0.193 7 E C 2.201 178.792 176.600 -0.015 0.000 0.989 7 E CA 0.768 57.153 56.400 -0.024 0.000 0.800 7 E CB -0.205 29.482 29.700 -0.021 0.000 0.746 7 E HN 0.380 nan 8.360 nan 0.000 0.452 8 L N 0.257 121.480 121.223 -0.001 0.000 2.012 8 L HA -0.230 4.111 4.340 0.001 0.000 0.210 8 L C 2.619 179.540 176.870 0.085 0.000 1.073 8 L CA 1.617 56.482 54.840 0.042 0.000 0.748 8 L CB -0.362 41.715 42.059 0.030 0.000 0.891 8 L HN 0.350 nan 8.230 nan 0.000 0.431 9 C N -0.303 119.004 119.300 0.011 0.000 2.422 9 C HA -0.136 4.325 4.460 0.001 0.000 0.279 9 C C 3.269 178.275 174.990 0.027 0.000 1.305 9 C CA 1.221 60.233 59.018 -0.010 0.000 1.757 9 C CB -1.027 26.663 27.740 -0.083 0.000 1.962 9 C HN 0.818 nan 8.230 nan 0.000 0.499 10 S N -0.235 115.460 115.700 -0.008 0.000 2.515 10 S HA -0.062 4.409 4.470 0.001 0.000 0.231 10 S C 1.406 175.962 174.600 -0.073 0.000 0.987 10 S CA 1.182 59.361 58.200 -0.034 0.000 0.936 10 S CB -0.681 62.495 63.200 -0.041 0.000 0.766 10 S HN 0.792 nan 8.310 nan 0.000 0.528 11 E N -0.323 119.818 120.200 -0.098 0.000 2.435 11 E HA 0.105 4.456 4.350 0.001 0.000 0.195 11 E C -0.649 175.654 176.600 -0.495 0.000 1.029 11 E CA 0.306 56.527 56.400 -0.297 0.000 0.865 11 E CB 0.104 29.568 29.700 -0.393 0.000 0.833 11 E HN 0.667 nan 8.360 nan 0.000 0.510 12 Y N -0.353 119.865 120.300 -0.137 0.000 2.528 12 Y HA 0.246 4.797 4.550 0.001 0.000 0.335 12 Y C 0.679 176.498 175.900 -0.135 0.000 1.093 12 Y CA -1.144 56.884 58.100 -0.119 0.000 1.134 12 Y CB 0.906 39.376 38.460 0.016 0.000 1.253 12 Y HN -0.042 nan 8.280 nan 0.000 0.478 13 H N 1.711 120.949 119.070 0.281 0.000 2.551 13 H HA 0.131 4.688 4.556 0.001 0.000 0.358 13 H C 0.134 175.614 175.328 0.255 0.000 1.151 13 H CA 0.054 56.223 56.048 0.201 0.000 1.374 13 H CB 0.639 30.498 29.762 0.161 0.000 1.473 13 H HN 0.718 nan 8.280 nan 0.000 0.574 14 N N 0.407 119.295 118.700 0.314 0.000 2.725 14 N HA -0.170 4.571 4.740 0.001 0.000 0.249 14 N C -0.219 175.435 175.510 0.240 0.000 1.103 14 N CA 1.115 54.323 53.050 0.264 0.000 0.707 14 N CB -1.175 37.489 38.487 0.295 0.000 1.043 14 N HN 0.752 nan 8.380 nan 0.000 0.553 15 T N -2.121 112.505 114.554 0.120 0.000 2.932 15 T HA 0.630 4.981 4.350 0.001 0.000 0.289 15 T C -0.164 174.517 174.700 -0.032 0.000 1.039 15 T CA -0.782 61.296 62.100 -0.036 0.000 1.024 15 T CB 3.059 71.814 68.868 -0.189 0.000 1.090 15 T HN 0.307 nan 8.240 nan 0.000 0.496 16 Q N 1.294 121.052 119.800 -0.069 0.000 2.462 16 Q HA 0.538 4.878 4.340 0.001 0.000 0.285 16 Q C -1.559 174.356 176.000 -0.141 0.000 1.035 16 Q CA -1.214 54.522 55.803 -0.112 0.000 0.799 16 Q CB 1.665 30.310 28.738 -0.156 0.000 1.452 16 Q HN 0.571 nan 8.270 nan 0.000 0.404 17 I N 2.473 122.944 120.570 -0.166 0.000 2.395 17 I HA 0.248 4.418 4.170 0.001 0.000 0.289 17 I C -0.757 175.231 176.117 -0.216 0.000 1.023 17 I CA -0.281 60.933 61.300 -0.145 0.000 1.350 17 I CB 0.121 38.053 38.000 -0.114 0.000 1.409 17 I HN 0.657 nan 8.210 nan 0.000 0.507 18 Y N 3.833 124.075 120.300 -0.097 0.000 2.331 18 Y HA 0.226 4.777 4.550 0.001 0.000 0.338 18 Y C 0.774 176.608 175.900 -0.110 0.000 0.992 18 Y CA -0.437 57.623 58.100 -0.067 0.000 1.121 18 Y CB 1.614 40.060 38.460 -0.024 0.000 1.184 18 Y HN 0.434 nan 8.280 nan 0.000 0.469 19 T N 5.475 120.062 114.554 0.055 0.000 2.737 19 T HA 0.182 4.532 4.350 0.001 0.000 0.296 19 T C 1.127 175.806 174.700 -0.035 0.000 0.922 19 T CA -0.179 61.916 62.100 -0.008 0.000 1.079 19 T CB 0.488 69.348 68.868 -0.014 0.000 0.892 19 T HN 0.491 nan 8.240 nan 0.000 0.514 20 I N 2.409 122.906 120.570 -0.122 0.000 2.685 20 I HA 0.083 4.253 4.170 0.001 0.000 0.251 20 I C 1.429 177.458 176.117 -0.146 0.000 1.102 20 I CA 0.467 61.614 61.300 -0.255 0.000 1.442 20 I CB -1.136 36.584 38.000 -0.467 0.000 1.194 20 I HN 0.656 nan 8.210 nan 0.000 0.448 21 N N 2.706 121.354 118.700 -0.087 0.000 2.699 21 N HA -0.234 4.506 4.740 0.001 0.000 0.256 21 N C -0.706 174.794 175.510 -0.017 0.000 0.993 21 N CA 0.908 53.935 53.050 -0.038 0.000 0.759 21 N CB -0.793 37.679 38.487 -0.025 0.000 0.906 21 N HN 0.559 nan 8.380 nan 0.000 0.541 22 D N -1.267 119.132 120.400 -0.003 0.000 2.742 22 D HA 0.231 4.872 4.640 0.001 0.000 0.262 22 D C -0.978 175.415 176.300 0.155 0.000 1.240 22 D CA -0.558 53.482 54.000 0.066 0.000 0.752 22 D CB 0.673 41.521 40.800 0.080 0.000 1.290 22 D HN 0.335 nan 8.370 nan 0.000 0.420 23 K N 1.008 121.516 120.400 0.179 0.000 2.102 23 K HA 0.494 4.814 4.320 0.001 0.000 0.244 23 K C 0.133 176.946 176.600 0.356 0.000 1.021 23 K CA -0.616 55.795 56.287 0.206 0.000 0.913 23 K CB 0.836 33.383 32.500 0.079 0.000 1.062 23 K HN 0.411 nan 8.250 nan 0.000 0.485 24 I N 2.399 123.132 120.570 0.273 0.000 2.588 24 I HA -0.093 4.077 4.170 0.001 0.000 0.283 24 I C 1.303 177.506 176.117 0.143 0.000 1.119 24 I CA -0.339 61.008 61.300 0.078 0.000 1.419 24 I CB 0.814 38.900 38.000 0.144 0.000 1.394 24 I HN 0.657 nan 8.210 nan 0.000 0.562 25 L N 5.995 127.206 121.223 -0.020 0.000 2.084 25 L HA 0.075 4.416 4.340 0.001 0.000 0.202 25 L C 0.928 177.894 176.870 0.160 0.000 1.074 25 L CA 1.331 56.224 54.840 0.089 0.000 0.757 25 L CB 0.009 42.088 42.059 0.034 0.000 0.918 25 L HN 0.747 nan 8.230 nan 0.000 0.444 26 S N -2.040 113.641 115.700 -0.032 0.000 2.549 26 S HA 0.460 4.930 4.470 0.001 0.000 0.280 26 S C -1.248 173.171 174.600 -0.300 0.000 1.109 26 S CA -0.594 57.515 58.200 -0.151 0.000 0.905 26 S CB 1.322 64.449 63.200 -0.121 0.000 1.081 26 S HN 0.202 nan 8.310 nan 0.000 0.477 27 Y N 1.453 121.358 120.300 -0.659 0.000 2.331 27 Y HA 0.628 5.178 4.550 0.001 0.000 0.334 27 Y C -0.933 174.764 175.900 -0.338 0.000 0.960 27 Y CA -0.186 57.594 58.100 -0.533 0.000 1.130 27 Y CB 1.981 39.971 38.460 -0.783 0.000 1.164 27 Y HN 0.831 nan 8.280 nan 0.000 0.458 28 T N 6.541 120.668 114.554 -0.712 0.000 2.812 28 T HA 0.301 4.651 4.350 0.001 0.000 0.282 28 T C -1.335 172.969 174.700 -0.661 0.000 0.990 28 T CA -0.739 61.046 62.100 -0.525 0.000 0.960 28 T CB 1.265 69.957 68.868 -0.293 0.000 0.948 28 T HN 0.697 nan 8.240 nan 0.000 0.438 29 E N 1.827 121.758 120.200 -0.447 0.000 2.234 29 E HA 0.566 4.917 4.350 0.001 0.000 0.266 29 E C -1.264 175.253 176.600 -0.139 0.000 0.877 29 E CA -0.571 55.650 56.400 -0.299 0.000 0.758 29 E CB 1.478 31.089 29.700 -0.148 0.000 1.170 29 E HN 0.540 nan 8.360 nan 0.000 0.415 30 S N 3.914 119.551 115.700 -0.105 0.000 2.521 30 S HA 0.423 4.894 4.470 0.001 0.000 0.295 30 S C -0.033 174.542 174.600 -0.041 0.000 1.098 30 S CA -0.689 57.471 58.200 -0.066 0.000 0.999 30 S CB 0.903 64.063 63.200 -0.067 0.000 1.034 30 S HN 0.651 nan 8.310 nan 0.000 0.483 31 M N 3.355 122.938 119.600 -0.028 0.000 2.589 31 M HA 0.612 5.093 4.480 0.001 0.000 0.344 31 M C 0.177 176.466 176.300 -0.018 0.000 1.168 31 M CA -0.660 54.629 55.300 -0.019 0.000 0.956 31 M CB 0.446 33.039 32.600 -0.011 0.000 1.370 31 M HN 0.464 nan 8.290 nan 0.000 0.518 32 A N 1.356 124.162 122.820 -0.023 0.000 2.401 32 A HA 0.656 4.977 4.320 0.001 0.000 0.259 32 A C 0.802 178.375 177.584 -0.018 0.000 1.103 32 A CA -0.098 51.928 52.037 -0.020 0.000 0.789 32 A CB -0.042 18.944 19.000 -0.023 0.000 1.035 32 A HN 0.637 nan 8.150 nan 0.000 0.491 33 G N 1.348 110.139 108.800 -0.014 0.000 2.272 33 G HA2 0.379 4.340 3.960 0.001 0.000 0.247 33 G HA3 0.379 4.340 3.960 0.001 0.000 0.247 33 G C 0.560 175.452 174.900 -0.012 0.000 1.272 33 G CA 0.160 45.252 45.100 -0.012 0.000 0.921 33 G HN 0.927 nan 8.290 nan 0.000 0.495 34 K N 0.560 120.953 120.400 -0.012 0.000 3.547 34 K HA -0.150 4.170 4.320 0.001 0.000 0.309 34 K C 0.693 177.286 176.600 -0.012 0.000 1.324 34 K CA 1.193 57.474 56.287 -0.010 0.000 0.988 34 K CB -0.849 31.646 32.500 -0.009 0.000 1.261 34 K HN 0.588 nan 8.250 nan 0.000 0.444 35 R N 1.259 121.749 120.500 -0.017 0.000 2.834 35 R HA 0.156 4.496 4.340 0.001 0.000 0.362 35 R C -0.679 175.604 176.300 -0.027 0.000 1.147 35 R CA -0.247 55.840 56.100 -0.021 0.000 1.125 35 R CB 0.349 30.634 30.300 -0.026 0.000 1.361 35 R HN 0.148 nan 8.270 nan 0.000 0.598 36 E N 2.411 122.596 120.200 -0.025 0.000 1.814 36 E HA 0.173 4.524 4.350 0.001 0.000 0.264 36 E C 0.590 177.171 176.600 -0.032 0.000 1.179 36 E CA 0.130 56.513 56.400 -0.028 0.000 0.972 36 E CB 0.291 29.977 29.700 -0.024 0.000 1.077 36 E HN 0.314 nan 8.360 nan 0.000 0.417 37 M N -1.158 118.417 119.600 -0.042 0.000 2.755 37 M HA 0.689 5.170 4.480 0.001 0.000 0.273 37 M C -1.420 174.831 176.300 -0.082 0.000 1.278 37 M CA -1.209 54.065 55.300 -0.045 0.000 0.819 37 M CB 1.684 34.264 32.600 -0.034 0.000 1.694 37 M HN -0.041 nan 8.290 nan 0.000 0.460 38 V N 1.828 121.689 119.914 -0.088 0.000 2.588 38 V HA 0.610 4.730 4.120 0.001 0.000 0.304 38 V C -0.871 175.136 176.094 -0.146 0.000 1.042 38 V CA -0.502 61.689 62.300 -0.182 0.000 0.877 38 V CB 2.172 33.906 31.823 -0.147 0.000 0.996 38 V HN 0.737 nan 8.190 nan 0.000 0.425 39 I N 5.930 126.366 120.570 -0.223 0.000 2.433 39 I HA 0.587 4.758 4.170 0.001 0.000 0.292 39 I C -0.312 175.692 176.117 -0.189 0.000 1.001 39 I CA -0.550 60.662 61.300 -0.148 0.000 1.119 39 I CB 1.727 39.639 38.000 -0.146 0.000 1.289 39 I HN 0.582 nan 8.210 nan 0.000 0.438 40 I N 1.499 122.016 120.570 -0.088 0.000 2.846 40 I HA 0.742 4.913 4.170 0.001 0.000 0.307 40 I C -0.689 175.310 176.117 -0.198 0.000 1.053 40 I CA -0.390 60.823 61.300 -0.146 0.000 1.050 40 I CB 2.426 40.373 38.000 -0.089 0.000 1.239 40 I HN 0.341 nan 8.210 nan 0.000 0.439 41 T N 3.267 117.602 114.554 -0.365 0.000 2.912 41 T HA 0.684 5.034 4.350 0.001 0.000 0.299 41 T C -1.198 173.178 174.700 -0.540 0.000 1.052 41 T CA -0.232 61.679 62.100 -0.315 0.000 0.996 41 T CB 1.309 70.067 68.868 -0.182 0.000 1.070 41 T HN 0.420 nan 8.240 nan 0.000 0.465 42 F N 1.539 121.504 119.950 0.025 0.000 2.593 42 F HA 0.427 4.955 4.527 0.000 0.000 0.320 42 F C 1.574 177.389 175.800 0.025 0.000 1.060 42 F CA -1.197 56.836 58.000 0.054 0.000 0.940 42 F CB 1.602 40.650 39.000 0.080 0.000 1.268 42 F HN 0.540 nan 8.300 nan 0.000 0.475 43 K N -1.040 119.507 120.400 0.246 0.000 2.280 43 K HA -0.102 4.218 4.320 0.001 0.000 0.202 43 K C 1.465 178.131 176.600 0.109 0.000 1.047 43 K CA 1.660 58.028 56.287 0.134 0.000 0.942 43 K CB -0.418 32.147 32.500 0.108 0.000 0.739 43 K HN 0.609 nan 8.250 nan 0.000 0.457 44 S N 0.331 116.111 115.700 0.133 0.000 2.465 44 S HA -0.034 4.436 4.470 0.001 0.000 0.241 44 S C 1.632 176.263 174.600 0.053 0.000 1.000 44 S CA 0.848 59.098 58.200 0.084 0.000 0.964 44 S CB -0.623 62.623 63.200 0.077 0.000 0.763 44 S HN 0.715 nan 8.310 nan 0.000 0.512 45 G N 0.268 109.098 108.800 0.049 0.000 2.179 45 G HA2 0.001 3.961 3.960 0.001 0.000 0.220 45 G HA3 0.001 3.961 3.960 0.001 0.000 0.220 45 G C 0.131 174.994 174.900 -0.062 0.000 0.990 45 G CA -0.113 44.985 45.100 -0.003 0.000 0.646 45 G HN 1.308 nan 8.290 nan 0.000 0.517 46 A N 0.375 123.161 122.820 -0.057 0.000 2.363 46 A HA 0.733 5.054 4.320 0.001 0.000 0.270 46 A C 0.441 177.809 177.584 -0.360 0.000 1.121 46 A CA 1.000 52.871 52.037 -0.277 0.000 0.800 46 A CB 0.596 19.441 19.000 -0.259 0.000 1.052 46 A HN 0.741 nan 8.150 nan 0.000 0.493 47 T N 2.422 116.601 114.554 -0.626 0.000 2.824 47 T HA 0.672 5.022 4.350 0.001 0.000 0.282 47 T C -1.032 173.194 174.700 -0.789 0.000 0.993 47 T CA 0.064 61.859 62.100 -0.507 0.000 0.967 47 T CB 0.472 69.174 68.868 -0.277 0.000 0.960 47 T HN 0.375 nan 8.240 nan 0.000 0.441 48 F N 1.529 121.479 119.950 -0.001 0.000 2.603 48 F HA 0.573 5.100 4.527 0.000 0.000 0.317 48 F C 0.044 175.846 175.800 0.004 0.000 1.066 48 F CA -1.125 56.888 58.000 0.022 0.000 0.941 48 F CB 2.043 41.087 39.000 0.073 0.000 1.291 48 F HN 0.488 nan 8.300 nan 0.000 0.472 49 Q N 0.231 120.177 119.800 0.244 0.000 2.377 49 Q HA 0.797 5.137 4.340 0.001 0.000 0.271 49 Q C -1.926 174.166 176.000 0.154 0.000 1.077 49 Q CA -1.118 54.765 55.803 0.133 0.000 0.820 49 Q CB 2.458 31.248 28.738 0.087 0.000 1.347 49 Q HN 0.423 nan 8.270 nan 0.000 0.444 50 V N 2.467 122.440 119.914 0.098 0.000 2.385 50 V HA 0.151 4.271 4.120 0.001 0.000 0.269 50 V C 0.054 176.192 176.094 0.073 0.000 1.043 50 V CA -0.393 61.967 62.300 0.100 0.000 0.906 50 V CB 0.738 32.603 31.823 0.069 0.000 0.995 50 V HN 0.784 nan 8.190 nan 0.000 0.467 51 E N 2.739 123.004 120.200 0.107 0.000 2.404 51 E HA 0.186 4.536 4.350 0.001 0.000 0.261 51 E C -0.314 176.306 176.600 0.034 0.000 1.074 51 E CA -0.476 55.978 56.400 0.090 0.000 0.917 51 E CB 1.047 30.841 29.700 0.157 0.000 0.965 51 E HN 0.471 nan 8.360 nan 0.000 0.433 52 V N 4.489 124.417 119.914 0.024 0.000 2.644 52 V HA -0.034 4.087 4.120 0.001 0.000 0.305 52 V C -1.947 174.129 176.094 -0.031 0.000 1.053 52 V CA -0.884 61.411 62.300 -0.009 0.000 1.186 52 V CB -0.116 31.709 31.823 0.003 0.000 0.895 52 V HN 0.610 nan 8.190 nan 0.000 0.490 53 P HA 0.349 nan 4.420 nan 0.000 0.266 53 P C 0.267 177.572 177.300 0.008 0.000 1.195 53 P CA 0.559 63.521 63.100 -0.229 0.000 0.768 53 P CB 0.630 32.223 31.700 -0.179 0.000 0.838 54 G N -0.026 108.889 108.800 0.192 0.000 2.561 54 G HA2 0.342 4.303 3.960 0.001 0.000 0.310 54 G HA3 0.342 4.303 3.960 0.001 0.000 0.310 54 G C 0.627 175.611 174.900 0.141 0.000 1.292 54 G CA 0.107 45.307 45.100 0.166 0.000 0.811 54 G HN 0.347 nan 8.290 nan 0.000 0.482 55 S N -0.589 115.140 115.700 0.049 0.000 2.436 55 S HA -0.116 4.354 4.470 0.001 0.000 0.228 55 S C 1.902 176.480 174.600 -0.037 0.000 1.014 55 S CA 1.702 59.908 58.200 0.010 0.000 0.950 55 S CB -0.108 63.087 63.200 -0.007 0.000 0.784 55 S HN 0.748 nan 8.310 nan 0.000 0.504 56 Q N 1.240 120.970 119.800 -0.118 0.000 2.488 56 Q HA -0.050 4.291 4.340 0.001 0.000 0.211 56 Q C -0.232 175.554 176.000 -0.356 0.000 0.967 56 Q CA 0.801 56.449 55.803 -0.258 0.000 0.926 56 Q CB -0.695 27.822 28.738 -0.369 0.000 0.992 56 Q HN 0.690 nan 8.270 nan 0.000 0.506 57 H N 1.555 120.581 119.070 -0.073 0.000 2.458 57 H HA 0.371 4.927 4.556 0.001 0.000 0.330 57 H C 0.582 175.897 175.328 -0.021 0.000 1.111 57 H CA -0.698 55.319 56.048 -0.052 0.000 1.245 57 H CB 1.435 31.171 29.762 -0.044 0.000 1.456 57 H HN 0.258 nan 8.280 nan 0.000 0.488 58 I N -0.815 119.820 120.570 0.109 0.000 3.110 58 I HA 0.146 4.317 4.170 0.001 0.000 0.314 58 I C 0.546 176.711 176.117 0.079 0.000 1.020 58 I CA -0.615 60.731 61.300 0.077 0.000 1.169 58 I CB 0.857 38.895 38.000 0.064 0.000 1.437 58 I HN 0.282 nan 8.210 nan 0.000 0.595 59 D N 0.987 121.420 120.400 0.054 0.000 2.183 59 D HA -0.131 4.510 4.640 0.001 0.000 0.203 59 D C 2.323 178.647 176.300 0.039 0.000 0.969 59 D CA 1.771 55.795 54.000 0.040 0.000 0.842 59 D CB -0.016 40.802 40.800 0.030 0.000 0.957 59 D HN 0.754 nan 8.370 nan 0.000 0.484 60 S N 0.027 115.756 115.700 0.048 0.000 2.423 60 S HA -0.141 4.329 4.470 0.001 0.000 0.231 60 S C 1.783 176.416 174.600 0.056 0.000 1.014 60 S CA 0.630 58.859 58.200 0.049 0.000 0.965 60 S CB -0.285 62.948 63.200 0.055 0.000 0.785 60 S HN 0.250 nan 8.310 nan 0.000 0.495 61 Q N 0.743 120.587 119.800 0.073 0.000 2.369 61 Q HA 0.088 4.428 4.340 0.001 0.000 0.206 61 Q C 1.973 177.985 176.000 0.019 0.000 0.963 61 Q CA 0.662 56.514 55.803 0.083 0.000 0.894 61 Q CB -0.041 28.797 28.738 0.166 0.000 0.965 61 Q HN 0.614 nan 8.270 nan 0.000 0.475 62 K N 0.633 121.033 120.400 -0.000 0.000 2.062 62 K HA -0.097 4.224 4.320 0.001 0.000 0.205 62 K C 1.814 178.398 176.600 -0.026 0.000 1.051 62 K CA 0.912 57.175 56.287 -0.041 0.000 0.941 62 K CB 0.062 32.544 32.500 -0.029 0.000 0.719 62 K HN 0.066 nan 8.250 nan 0.000 0.440 63 K N 0.490 120.888 120.400 -0.002 0.000 2.217 63 K HA -0.024 4.296 4.320 0.001 0.000 0.202 63 K C 2.096 178.702 176.600 0.010 0.000 1.051 63 K CA 0.858 57.147 56.287 0.004 0.000 0.952 63 K CB 0.021 32.527 32.500 0.010 0.000 0.736 63 K HN 0.095 nan 8.250 nan 0.000 0.453 64 A N 1.326 124.157 122.820 0.019 0.000 1.930 64 A HA -0.108 4.213 4.320 0.001 0.000 0.217 64 A C 2.053 179.653 177.584 0.026 0.000 1.175 64 A CA 1.048 53.103 52.037 0.031 0.000 0.627 64 A CB -0.429 18.602 19.000 0.052 0.000 0.815 64 A HN 0.133 nan 8.150 nan 0.000 0.443 65 I N -0.105 120.466 120.570 0.002 0.000 2.127 65 I HA -0.257 3.914 4.170 0.001 0.000 0.241 65 I C 2.473 178.590 176.117 -0.000 0.000 1.075 65 I CA 1.435 62.727 61.300 -0.014 0.000 1.334 65 I CB -0.289 37.648 38.000 -0.105 0.000 1.040 65 I HN 0.257 nan 8.210 nan 0.000 0.405 66 E N 0.439 120.634 120.200 -0.007 0.000 2.070 66 E HA -0.284 4.066 4.350 0.001 0.000 0.197 66 E C 2.158 178.771 176.600 0.022 0.000 1.004 66 E CA 1.282 57.686 56.400 0.006 0.000 0.805 66 E CB -0.518 29.183 29.700 0.001 0.000 0.744 66 E HN 0.457 nan 8.360 nan 0.000 0.451 67 R N 0.175 120.688 120.500 0.022 0.000 2.073 67 R HA -0.144 4.197 4.340 0.001 0.000 0.234 67 R C 2.350 178.672 176.300 0.037 0.000 1.134 67 R CA 1.771 57.888 56.100 0.027 0.000 0.952 67 R CB -0.264 30.051 30.300 0.025 0.000 0.850 67 R HN 0.082 nan 8.270 nan 0.000 0.433 68 M N 1.355 120.980 119.600 0.042 0.000 2.108 68 M HA -0.162 4.319 4.480 0.001 0.000 0.261 68 M C 1.631 177.975 176.300 0.072 0.000 1.066 68 M CA 1.844 57.176 55.300 0.054 0.000 1.107 68 M CB -0.052 32.584 32.600 0.059 0.000 1.356 68 M HN 0.064 nan 8.290 nan 0.000 0.406 69 K N -0.440 120.003 120.400 0.072 0.000 2.097 69 K HA -0.126 4.195 4.320 0.001 0.000 0.205 69 K C 1.640 178.308 176.600 0.113 0.000 1.050 69 K CA 1.354 57.705 56.287 0.106 0.000 0.938 69 K CB -0.291 32.258 32.500 0.082 0.000 0.718 69 K HN 0.385 nan 8.250 nan 0.000 0.442 70 D N 0.331 120.772 120.400 0.068 0.000 2.097 70 D HA -0.121 4.520 4.640 0.001 0.000 0.195 70 D C 1.855 178.177 176.300 0.038 0.000 0.989 70 D CA 1.360 55.386 54.000 0.045 0.000 0.827 70 D CB -0.373 40.444 40.800 0.029 0.000 0.966 70 D HN 0.102 nan 8.370 nan 0.000 0.456 71 T N 1.259 115.841 114.554 0.047 0.000 2.746 71 T HA -0.078 4.273 4.350 0.001 0.000 0.267 71 T C 2.213 176.949 174.700 0.060 0.000 1.039 71 T CA 0.570 62.696 62.100 0.044 0.000 1.142 71 T CB -0.238 68.657 68.868 0.044 0.000 0.866 71 T HN 0.117 nan 8.240 nan 0.000 0.444 72 L N 0.315 121.598 121.223 0.100 0.000 2.056 72 L HA -0.043 4.297 4.340 0.001 0.000 0.207 72 L C 2.843 179.765 176.870 0.087 0.000 1.078 72 L CA 1.240 56.170 54.840 0.150 0.000 0.749 72 L CB -0.466 41.731 42.059 0.231 0.000 0.901 72 L HN 0.171 nan 8.230 nan 0.000 0.433 73 R N 0.467 120.953 120.500 -0.024 0.000 2.070 73 R HA -0.220 4.120 4.340 0.001 0.000 0.232 73 R C 2.308 178.505 176.300 -0.171 0.000 1.138 73 R CA 1.872 57.749 56.100 -0.373 0.000 0.936 73 R CB -0.330 29.790 30.300 -0.301 0.000 0.839 73 R HN 0.163 nan 8.270 nan 0.000 0.429 74 I N 0.908 121.436 120.570 -0.070 0.000 2.394 74 I HA -0.186 3.985 4.170 0.001 0.000 0.251 74 I C 1.676 177.782 176.117 -0.019 0.000 1.136 74 I CA 1.685 62.961 61.300 -0.041 0.000 1.425 74 I CB -0.255 37.732 38.000 -0.022 0.000 1.079 74 I HN 0.213 nan 8.210 nan 0.000 0.425 75 T N -0.531 114.031 114.554 0.014 0.000 2.777 75 T HA -0.231 4.119 4.350 0.001 0.000 0.266 75 T C 1.723 176.447 174.700 0.040 0.000 1.040 75 T CA 1.939 64.063 62.100 0.039 0.000 1.141 75 T CB -0.510 68.407 68.868 0.082 0.000 0.868 75 T HN 0.503 nan 8.240 nan 0.000 0.444 76 Y N 1.656 121.920 120.300 -0.061 0.000 2.163 76 Y HA -0.019 4.532 4.550 0.001 0.000 0.288 76 Y C 1.957 177.811 175.900 -0.076 0.000 1.136 76 Y CA 1.143 59.204 58.100 -0.065 0.000 1.147 76 Y CB -0.487 37.910 38.460 -0.104 0.000 0.987 76 Y HN 0.099 nan 8.280 nan 0.000 0.509 77 L N -0.188 120.971 121.223 -0.107 0.000 2.131 77 L HA -0.179 4.162 4.340 0.001 0.000 0.210 77 L C 2.290 179.057 176.870 -0.170 0.000 1.092 77 L CA 1.869 56.616 54.840 -0.156 0.000 0.759 77 L CB -0.847 41.178 42.059 -0.056 0.000 0.903 77 L HN 0.405 nan 8.230 nan 0.000 0.435 78 T N -4.404 110.077 114.554 -0.123 0.000 3.107 78 T HA 0.057 4.408 4.350 0.001 0.000 0.249 78 T C 0.662 175.300 174.700 -0.103 0.000 1.096 78 T CA -0.173 61.871 62.100 -0.092 0.000 1.012 78 T CB -0.112 68.724 68.868 -0.052 0.000 0.977 78 T HN 0.375 nan 8.240 nan 0.000 0.527 79 E N 0.809 120.912 120.200 -0.162 0.000 2.586 79 E HA -0.149 4.201 4.350 0.001 0.000 0.259 79 E C -0.752 175.817 176.600 -0.051 0.000 1.107 79 E CA 0.490 56.808 56.400 -0.136 0.000 0.754 79 E CB -2.248 27.376 29.700 -0.126 0.000 1.335 79 E HN 0.552 nan 8.360 nan 0.000 0.411 80 T N 1.169 115.708 114.554 -0.025 0.000 2.870 80 T HA 0.112 4.463 4.350 0.001 0.000 0.300 80 T C 0.455 175.179 174.700 0.040 0.000 0.989 80 T CA -0.132 61.972 62.100 0.006 0.000 1.139 80 T CB 1.062 69.937 68.868 0.011 0.000 0.920 80 T HN 0.118 nan 8.240 nan 0.000 0.537 81 K N 3.844 124.265 120.400 0.034 0.000 2.383 81 K HA 0.205 4.526 4.320 0.001 0.000 0.286 81 K C -0.233 176.396 176.600 0.047 0.000 1.051 81 K CA -0.250 56.065 56.287 0.047 0.000 0.974 81 K CB 0.175 32.690 32.500 0.026 0.000 0.968 81 K HN 0.529 nan 8.250 nan 0.000 0.475 82 I N 4.079 124.690 120.570 0.069 0.000 2.474 82 I HA -0.040 4.131 4.170 0.001 0.000 0.287 82 I C 1.073 177.181 176.117 -0.014 0.000 1.048 82 I CA -0.206 61.117 61.300 0.038 0.000 1.383 82 I CB 1.301 39.344 38.000 0.071 0.000 1.412 82 I HN 0.803 nan 8.210 nan 0.000 0.531 83 D N 5.246 125.633 120.400 -0.022 0.000 2.178 83 D HA 0.051 4.692 4.640 0.001 0.000 0.217 83 D C 0.192 176.455 176.300 -0.060 0.000 0.992 83 D CA 1.527 55.506 54.000 -0.036 0.000 0.895 83 D CB 0.463 41.247 40.800 -0.027 0.000 1.031 83 D HN 0.405 nan 8.370 nan 0.000 0.453 84 K N -0.539 119.823 120.400 -0.062 0.000 2.395 84 K HA 0.592 4.913 4.320 0.001 0.000 0.247 84 K C -1.023 175.514 176.600 -0.105 0.000 0.973 84 K CA -0.767 55.473 56.287 -0.079 0.000 0.828 84 K CB 2.648 35.108 32.500 -0.066 0.000 1.272 84 K HN 0.015 nan 8.250 nan 0.000 0.439 85 L N 1.191 122.331 121.223 -0.138 0.000 2.362 85 L HA 0.444 4.785 4.340 0.001 0.000 0.275 85 L C -0.880 175.885 176.870 -0.175 0.000 0.998 85 L CA -1.045 53.672 54.840 -0.206 0.000 0.820 85 L CB 1.957 43.765 42.059 -0.418 0.000 1.270 85 L HN 0.703 nan 8.230 nan 0.000 0.415 86 C N 5.310 124.490 119.300 -0.200 0.000 2.273 86 C HA 0.767 5.227 4.460 0.001 0.000 0.328 86 C C 0.075 174.876 174.990 -0.314 0.000 1.275 86 C CA -0.397 58.483 59.018 -0.231 0.000 1.704 86 C CB 0.044 27.634 27.740 -0.250 0.000 2.326 86 C HN 0.603 nan 8.230 nan 0.000 0.517 87 V N 4.482 124.249 119.914 -0.245 0.000 3.040 87 V HA 0.702 4.822 4.120 0.001 0.000 0.312 87 V C -0.918 175.089 176.094 -0.146 0.000 1.115 87 V CA -0.876 61.321 62.300 -0.172 0.000 0.998 87 V CB 1.730 33.580 31.823 0.045 0.000 1.042 87 V HN 0.911 nan 8.190 nan 0.000 0.433 88 W N 3.376 124.715 121.300 0.065 0.000 2.322 88 W HA 0.359 5.020 4.660 0.001 0.000 0.307 88 W C 0.431 177.020 176.519 0.117 0.000 1.220 88 W CA -0.061 57.325 57.345 0.069 0.000 1.210 88 W CB 1.389 30.869 29.460 0.034 0.000 1.223 88 W HN 1.028 nan 8.180 nan 0.000 0.511 89 N N 0.957 119.846 118.700 0.315 0.000 2.230 89 N HA -0.142 4.599 4.740 0.001 0.000 0.202 89 N C 0.542 176.169 175.510 0.195 0.000 1.119 89 N CA 0.064 53.263 53.050 0.249 0.000 0.851 89 N CB -0.437 38.175 38.487 0.208 0.000 0.990 89 N HN 0.262 nan 8.380 nan 0.000 0.497 90 N N 0.262 119.083 118.700 0.202 0.000 2.383 90 N HA -0.010 4.731 4.740 0.001 0.000 0.192 90 N C -0.426 175.141 175.510 0.094 0.000 1.141 90 N CA 0.241 53.367 53.050 0.127 0.000 0.851 90 N CB 0.246 38.796 38.487 0.104 0.000 0.976 90 N HN 0.000 nan 8.380 nan 0.000 0.465 91 K N -0.118 120.358 120.400 0.127 0.000 2.281 91 K HA 0.467 4.788 4.320 0.001 0.000 0.242 91 K C -0.763 175.896 176.600 0.098 0.000 0.971 91 K CA -0.441 55.901 56.287 0.092 0.000 0.834 91 K CB 1.664 34.222 32.500 0.097 0.000 1.181 91 K HN -0.123 nan 8.250 nan 0.000 0.435 92 T N 3.214 117.806 114.554 0.062 0.000 2.847 92 T HA 0.390 4.741 4.350 0.001 0.000 0.291 92 T C -2.375 172.342 174.700 0.028 0.000 0.998 92 T CA -1.310 60.815 62.100 0.042 0.000 0.967 92 T CB 1.512 70.394 68.868 0.023 0.000 0.954 92 T HN 0.299 nan 8.240 nan 0.000 0.441 93 P HA 0.277 nan 4.420 nan 0.000 0.272 93 P C -0.112 177.257 177.300 0.116 0.000 1.240 93 P CA -0.741 62.371 63.100 0.021 0.000 0.791 93 P CB 0.452 32.135 31.700 -0.028 0.000 0.978 94 N N -0.159 118.642 118.700 0.168 0.000 2.293 94 N HA 0.031 4.771 4.740 0.001 0.000 0.253 94 N C 0.108 175.853 175.510 0.390 0.000 1.248 94 N CA 0.495 53.741 53.050 0.327 0.000 0.845 94 N CB -0.165 38.610 38.487 0.480 0.000 1.073 94 N HN 0.285 nan 8.380 nan 0.000 0.464 95 S N 1.935 117.861 115.700 0.376 0.000 2.462 95 S HA 0.462 4.933 4.470 0.001 0.000 0.294 95 S C 0.075 174.904 174.600 0.382 0.000 1.144 95 S CA -0.866 57.564 58.200 0.384 0.000 1.088 95 S CB 0.181 63.619 63.200 0.398 0.000 1.009 95 S HN 0.359 nan 8.310 nan 0.000 0.484 96 I N 4.729 125.449 120.570 0.250 0.000 2.471 96 I HA 0.219 4.390 4.170 0.001 0.000 0.286 96 I C 1.143 177.297 176.117 0.062 0.000 1.079 96 I CA -0.216 61.122 61.300 0.064 0.000 1.398 96 I CB 1.129 39.147 38.000 0.030 0.000 1.403 96 I HN 0.859 nan 8.210 nan 0.000 0.530 97 A N 5.432 128.076 122.820 -0.293 0.000 1.993 97 A HA 0.702 5.023 4.320 0.001 0.000 0.207 97 A C 0.831 178.245 177.584 -0.283 0.000 1.224 97 A CA 0.664 52.366 52.037 -0.559 0.000 0.749 97 A CB 0.298 18.395 19.000 -1.506 0.000 0.884 97 A HN 0.739 nan 8.150 nan 0.000 0.467 98 A N -0.933 121.743 122.820 -0.240 0.000 2.594 98 A HA 0.683 5.003 4.320 0.001 0.000 0.295 98 A C -1.286 176.227 177.584 -0.117 0.000 1.071 98 A CA -0.272 51.677 52.037 -0.145 0.000 0.685 98 A CB 0.797 19.708 19.000 -0.148 0.000 1.285 98 A HN 0.654 nan 8.150 nan 0.000 0.405 99 I N 1.242 121.772 120.570 -0.068 0.000 2.608 99 I HA 0.717 4.888 4.170 0.001 0.000 0.295 99 I C -0.123 175.973 176.117 -0.035 0.000 1.049 99 I CA -0.220 61.049 61.300 -0.051 0.000 1.063 99 I CB 2.202 40.194 38.000 -0.013 0.000 1.248 99 I HN 0.891 nan 8.210 nan 0.000 0.424 100 S N 7.089 122.768 115.700 -0.035 0.000 2.568 100 S HA 0.844 5.314 4.470 0.001 0.000 0.293 100 S C -0.895 173.697 174.600 -0.013 0.000 1.089 100 S CA -0.828 57.357 58.200 -0.024 0.000 0.945 100 S CB 1.944 65.124 63.200 -0.032 0.000 1.077 100 S HN 0.614 nan 8.310 nan 0.000 0.485 101 M N 1.722 121.318 119.600 -0.006 0.000 2.324 101 M HA 0.516 4.997 4.480 0.001 0.000 0.288 101 M C -1.008 175.291 176.300 -0.002 0.000 1.097 101 M CA -0.334 54.967 55.300 0.001 0.000 0.928 101 M CB 2.553 35.160 32.600 0.011 0.000 1.648 101 M HN 0.788 nan 8.290 nan 0.000 0.460 102 E N 2.185 122.383 120.200 -0.003 0.000 2.222 102 E HA 0.605 4.956 4.350 0.001 0.000 0.267 102 E C -1.471 175.127 176.600 -0.002 0.000 0.884 102 E CA -0.578 55.819 56.400 -0.004 0.000 0.764 102 E CB 2.510 32.205 29.700 -0.008 0.000 1.169 102 E HN 0.495 nan 8.360 nan 0.000 0.413 103 K N 0.000 120.398 120.400 -0.003 0.000 2.780 103 K HA 0.000 4.320 4.320 0.001 0.000 0.191 103 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 103 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543