REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1s5f_1_E 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 0.000 174.699 174.700 -0.002 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 P HA 0.411 nan 4.420 nan 0.000 0.275 2 P C -0.058 177.242 177.300 0.000 0.000 1.228 2 P CA -0.400 62.700 63.100 -0.001 0.000 0.786 2 P CB 0.860 32.564 31.700 0.006 0.000 0.927 3 Q N 0.845 120.642 119.800 -0.004 0.000 2.282 3 Q HA 0.095 4.434 4.340 -0.001 0.000 0.206 3 Q C -0.079 175.917 176.000 -0.006 0.000 0.878 3 Q CA 0.186 55.986 55.803 -0.004 0.000 0.944 3 Q CB 0.221 28.955 28.738 -0.006 0.000 1.100 3 Q HN 0.698 nan 8.270 nan 0.000 0.509 4 N N -1.975 116.720 118.700 -0.008 0.000 3.046 4 N HA 0.108 4.848 4.740 -0.001 0.000 0.243 4 N C -0.145 175.355 175.510 -0.016 0.000 1.452 4 N CA -0.644 52.399 53.050 -0.012 0.000 0.882 4 N CB 0.165 38.643 38.487 -0.014 0.000 1.425 4 N HN -0.091 nan 8.380 nan 0.000 0.517 5 I N -0.365 120.190 120.570 -0.024 0.000 2.394 5 I HA -0.195 3.975 4.170 -0.001 0.000 0.251 5 I C 1.015 177.107 176.117 -0.041 0.000 1.136 5 I CA 1.545 62.823 61.300 -0.037 0.000 1.425 5 I CB -0.094 37.878 38.000 -0.047 0.000 1.079 5 I HN 0.744 nan 8.210 nan 0.000 0.425 6 T N 0.362 114.894 114.554 -0.035 0.000 2.737 6 T HA -0.155 4.195 4.350 -0.001 0.000 0.265 6 T C 1.387 176.069 174.700 -0.030 0.000 1.038 6 T CA 1.706 63.783 62.100 -0.037 0.000 1.144 6 T CB -0.321 68.528 68.868 -0.032 0.000 0.866 6 T HN 0.356 nan 8.240 nan 0.000 0.434 7 D N 0.805 121.192 120.400 -0.022 0.000 2.219 7 D HA 0.028 4.668 4.640 -0.001 0.000 0.205 7 D C 1.929 178.222 176.300 -0.011 0.000 0.970 7 D CA 0.278 54.266 54.000 -0.020 0.000 0.851 7 D CB -0.344 40.445 40.800 -0.018 0.000 0.943 7 D HN 0.230 nan 8.370 nan 0.000 0.488 8 L N -0.311 120.914 121.223 0.003 0.000 2.072 8 L HA -0.123 4.216 4.340 -0.001 0.000 0.205 8 L C 2.221 179.148 176.870 0.095 0.000 1.079 8 L CA 1.116 55.983 54.840 0.046 0.000 0.752 8 L CB -0.212 41.868 42.059 0.035 0.000 0.906 8 L HN 0.082 nan 8.230 nan 0.000 0.436 9 c N -0.116 118.496 118.600 0.019 0.000 2.413 9 c HA -0.127 4.442 4.570 -0.001 0.000 0.277 9 c C 2.955 177.068 174.090 0.039 0.000 1.265 9 c CA 0.891 57.218 56.329 -0.004 0.000 1.752 9 c CB -1.070 41.392 42.510 -0.080 0.000 1.998 9 c HN 0.692 nan 8.230 nan 0.000 0.489 10 A N -0.484 122.334 122.820 -0.003 0.000 2.168 10 A HA -0.068 4.251 4.320 -0.001 0.000 0.215 10 A C 1.881 179.412 177.584 -0.087 0.000 1.152 10 A CA 0.971 52.986 52.037 -0.037 0.000 0.716 10 A CB -0.515 18.460 19.000 -0.041 0.000 0.794 10 A HN 0.765 nan 8.150 nan 0.000 0.465 11 E N -1.559 118.574 120.200 -0.111 0.000 2.418 11 E HA -0.064 4.286 4.350 -0.001 0.000 0.197 11 E C -0.762 175.512 176.600 -0.543 0.000 1.026 11 E CA 0.405 56.611 56.400 -0.324 0.000 0.862 11 E CB -0.036 29.419 29.700 -0.409 0.000 0.799 11 E HN 0.765 nan 8.360 nan 0.000 0.518 12 Y N -0.536 119.696 120.300 -0.113 0.000 2.446 12 Y HA 0.272 4.822 4.550 -0.001 0.000 0.345 12 Y C 0.020 175.870 175.900 -0.084 0.000 0.984 12 Y CA -1.005 57.061 58.100 -0.056 0.000 1.058 12 Y CB 1.094 39.590 38.460 0.060 0.000 1.220 12 Y HN -0.094 nan 8.280 nan 0.000 0.455 13 H N 1.025 120.251 119.070 0.260 0.000 2.690 13 H HA 0.151 4.707 4.556 -0.001 0.000 0.365 13 H C -0.144 175.332 175.328 0.245 0.000 1.142 13 H CA 0.265 56.425 56.048 0.187 0.000 1.417 13 H CB 0.254 30.098 29.762 0.138 0.000 1.446 13 H HN 0.669 nan 8.280 nan 0.000 0.599 14 N N -0.169 118.710 118.700 0.298 0.000 2.738 14 N HA -0.186 4.554 4.740 -0.001 0.000 0.249 14 N C -1.145 174.474 175.510 0.182 0.000 1.047 14 N CA 0.991 54.177 53.050 0.225 0.000 0.707 14 N CB -0.884 37.754 38.487 0.251 0.000 0.937 14 N HN 0.729 nan 8.380 nan 0.000 0.545 15 T N -2.761 111.832 114.554 0.065 0.000 2.907 15 T HA 0.692 5.042 4.350 -0.001 0.000 0.292 15 T C -0.490 174.160 174.700 -0.084 0.000 1.043 15 T CA -0.969 61.082 62.100 -0.082 0.000 1.003 15 T CB 2.727 71.480 68.868 -0.192 0.000 1.084 15 T HN 0.312 nan 8.240 nan 0.000 0.483 16 Q N 1.135 120.856 119.800 -0.132 0.000 2.544 16 Q HA 0.717 5.057 4.340 -0.001 0.000 0.291 16 Q C -1.326 174.569 176.000 -0.176 0.000 1.068 16 Q CA -1.316 54.400 55.803 -0.144 0.000 0.785 16 Q CB 1.624 30.263 28.738 -0.165 0.000 1.481 16 Q HN 0.540 nan 8.270 nan 0.000 0.430 17 I N 1.338 121.804 120.570 -0.174 0.000 2.428 17 I HA 0.334 4.503 4.170 -0.001 0.000 0.296 17 I C -0.681 175.314 176.117 -0.203 0.000 0.985 17 I CA -0.477 60.737 61.300 -0.144 0.000 1.260 17 I CB 1.117 39.061 38.000 -0.093 0.000 1.389 17 I HN 0.722 nan 8.210 nan 0.000 0.484 18 H N 2.828 121.865 119.070 -0.055 0.000 2.539 18 H HA 0.347 4.903 4.556 -0.001 0.000 0.332 18 H C -0.474 174.792 175.328 -0.103 0.000 1.031 18 H CA -0.295 55.722 56.048 -0.052 0.000 1.206 18 H CB 1.460 31.186 29.762 -0.061 0.000 1.446 18 H HN 0.404 nan 8.280 nan 0.000 0.496 19 T N 6.214 120.793 114.554 0.043 0.000 3.016 19 T HA 0.089 4.439 4.350 -0.001 0.000 0.335 19 T C 0.961 175.630 174.700 -0.053 0.000 1.176 19 T CA -0.498 61.591 62.100 -0.018 0.000 0.987 19 T CB 0.255 69.115 68.868 -0.013 0.000 1.073 19 T HN 0.317 nan 8.240 nan 0.000 0.547 20 L N 1.797 122.947 121.223 -0.121 0.000 2.130 20 L HA 0.190 4.529 4.340 -0.001 0.000 0.200 20 L C 1.123 177.946 176.870 -0.078 0.000 1.075 20 L CA 0.813 55.529 54.840 -0.205 0.000 0.768 20 L CB -1.136 40.641 42.059 -0.470 0.000 0.933 20 L HN 0.617 nan 8.230 nan 0.000 0.451 21 N N 1.910 120.592 118.700 -0.029 0.000 2.688 21 N HA -0.216 4.524 4.740 -0.001 0.000 0.258 21 N C -0.428 175.118 175.510 0.059 0.000 1.016 21 N CA 1.039 54.100 53.050 0.018 0.000 0.747 21 N CB -0.912 37.581 38.487 0.010 0.000 0.895 21 N HN 0.496 nan 8.380 nan 0.000 0.543 22 D N -0.761 119.711 120.400 0.120 0.000 2.685 22 D HA 0.182 4.821 4.640 -0.001 0.000 0.236 22 D C -0.774 175.725 176.300 0.332 0.000 1.233 22 D CA -0.707 53.418 54.000 0.209 0.000 0.760 22 D CB 1.040 41.984 40.800 0.241 0.000 1.410 22 D HN 0.221 nan 8.370 nan 0.000 0.439 23 K N 1.666 122.214 120.400 0.247 0.000 2.138 23 K HA 0.445 4.765 4.320 -0.001 0.000 0.251 23 K C -0.041 176.645 176.600 0.143 0.000 1.015 23 K CA -0.524 55.869 56.287 0.178 0.000 0.917 23 K CB 0.812 33.358 32.500 0.077 0.000 1.021 23 K HN 0.406 nan 8.250 nan 0.000 0.485 24 I N 2.286 122.838 120.570 -0.030 0.000 2.496 24 I HA 0.001 4.171 4.170 -0.001 0.000 0.285 24 I C 0.814 176.947 176.117 0.028 0.000 1.080 24 I CA -0.280 60.834 61.300 -0.309 0.000 1.404 24 I CB 0.433 38.355 38.000 -0.131 0.000 1.403 24 I HN 0.695 nan 8.210 nan 0.000 0.539 25 F N 4.988 124.836 119.950 -0.170 0.000 2.335 25 F HA 0.035 4.562 4.527 0.000 0.000 0.296 25 F C 1.194 177.050 175.800 0.093 0.000 1.091 25 F CA 0.391 58.405 58.000 0.023 0.000 1.399 25 F CB 0.410 39.410 39.000 -0.000 0.000 1.067 25 F HN 0.515 nan 8.300 nan 0.000 0.520 26 S N -1.204 114.526 115.700 0.049 0.000 2.541 26 S HA 0.402 4.872 4.470 -0.001 0.000 0.271 26 S C -1.572 172.833 174.600 -0.326 0.000 1.133 26 S CA -0.582 57.505 58.200 -0.190 0.000 0.876 26 S CB 1.453 64.655 63.200 0.003 0.000 1.105 26 S HN 0.224 nan 8.310 nan 0.000 0.470 27 Y N 1.294 121.152 120.300 -0.736 0.000 2.391 27 Y HA 0.685 5.235 4.550 -0.001 0.000 0.341 27 Y C -0.979 174.734 175.900 -0.312 0.000 0.965 27 Y CA -0.184 57.608 58.100 -0.513 0.000 1.067 27 Y CB 2.357 40.418 38.460 -0.664 0.000 1.199 27 Y HN 0.855 nan 8.280 nan 0.000 0.450 28 T N 6.346 120.404 114.554 -0.826 0.000 2.937 28 T HA 0.339 4.689 4.350 -0.001 0.000 0.297 28 T C -1.445 172.838 174.700 -0.695 0.000 0.991 28 T CA -0.837 60.929 62.100 -0.555 0.000 0.990 28 T CB 1.124 69.817 68.868 -0.290 0.000 0.991 28 T HN 0.740 nan 8.240 nan 0.000 0.440 29 E N 1.164 121.081 120.200 -0.471 0.000 2.336 29 E HA 0.788 5.137 4.350 -0.001 0.000 0.267 29 E C -1.111 175.415 176.600 -0.125 0.000 0.906 29 E CA -0.971 55.256 56.400 -0.287 0.000 0.781 29 E CB 2.109 31.706 29.700 -0.172 0.000 1.261 29 E HN 0.373 nan 8.360 nan 0.000 0.436 30 S N 1.346 116.999 115.700 -0.078 0.000 2.538 30 S HA 0.365 4.835 4.470 -0.001 0.000 0.288 30 S C -0.231 174.358 174.600 -0.018 0.000 1.108 30 S CA -0.833 57.341 58.200 -0.043 0.000 0.971 30 S CB 0.965 64.139 63.200 -0.044 0.000 1.041 30 S HN 0.660 nan 8.310 nan 0.000 0.483 31 L N 2.907 124.124 121.223 -0.009 0.000 2.766 31 L HA 0.751 5.091 4.340 -0.001 0.000 0.242 31 L C 0.761 177.630 176.870 -0.001 0.000 1.136 31 L CA -0.203 54.637 54.840 0.000 0.000 0.933 31 L CB -0.345 41.717 42.059 0.005 0.000 1.241 31 L HN 0.560 nan 8.230 nan 0.000 0.522 32 A N 0.951 123.768 122.820 -0.006 0.000 2.483 32 A HA 0.537 4.856 4.320 -0.001 0.000 0.238 32 A C 0.969 178.552 177.584 -0.002 0.000 1.070 32 A CA 0.228 52.263 52.037 -0.005 0.000 0.770 32 A CB -0.358 18.637 19.000 -0.008 0.000 1.008 32 A HN 0.429 nan 8.150 nan 0.000 0.497 33 G N -0.053 108.746 108.800 -0.001 0.000 2.340 33 G HA2 0.406 4.365 3.960 -0.001 0.000 0.245 33 G HA3 0.406 4.365 3.960 -0.001 0.000 0.245 33 G C 0.762 175.662 174.900 -0.000 0.000 1.294 33 G CA 0.410 45.510 45.100 0.000 0.000 0.896 33 G HN 1.536 nan 8.290 nan 0.000 0.522 34 K N 0.547 120.949 120.400 0.002 0.000 3.529 34 K HA -0.165 4.154 4.320 -0.001 0.000 0.313 34 K C 1.087 177.688 176.600 0.003 0.000 1.316 34 K CA 1.790 58.078 56.287 0.002 0.000 0.988 34 K CB -1.334 31.165 32.500 -0.001 0.000 1.252 34 K HN 0.812 nan 8.250 nan 0.000 0.438 35 R N 0.622 121.123 120.500 0.001 0.000 2.989 35 R HA 0.204 4.543 4.340 -0.001 0.000 0.340 35 R C -0.869 175.431 176.300 -0.001 0.000 1.205 35 R CA -0.298 55.801 56.100 -0.000 0.000 1.235 35 R CB 0.650 30.946 30.300 -0.007 0.000 1.394 35 R HN 0.383 nan 8.270 nan 0.000 0.598 36 E N 2.738 122.942 120.200 0.007 0.000 1.893 36 E HA 0.173 4.523 4.350 -0.001 0.000 0.269 36 E C 0.513 177.120 176.600 0.013 0.000 1.129 36 E CA 0.105 56.510 56.400 0.009 0.000 0.904 36 E CB 0.480 30.189 29.700 0.015 0.000 1.077 36 E HN 0.332 nan 8.360 nan 0.000 0.407 37 M N -0.474 119.125 119.600 -0.002 0.000 3.079 37 M HA 0.885 5.365 4.480 -0.001 0.000 0.277 37 M C -1.498 174.777 176.300 -0.041 0.000 1.317 37 M CA -1.228 54.071 55.300 -0.002 0.000 0.793 37 M CB 1.681 34.283 32.600 0.003 0.000 1.690 37 M HN 0.162 nan 8.290 nan 0.000 0.451 38 A N 0.780 123.574 122.820 -0.043 0.000 2.515 38 A HA 0.940 5.260 4.320 -0.001 0.000 0.296 38 A C -1.539 175.984 177.584 -0.100 0.000 1.094 38 A CA -0.770 51.184 52.037 -0.139 0.000 0.718 38 A CB 1.839 20.786 19.000 -0.088 0.000 1.307 38 A HN 0.832 nan 8.150 nan 0.000 0.408 39 I N 1.623 122.077 120.570 -0.193 0.000 2.607 39 I HA 0.453 4.623 4.170 -0.001 0.000 0.290 39 I C -0.864 175.192 176.117 -0.101 0.000 1.129 39 I CA -0.468 60.779 61.300 -0.088 0.000 1.042 39 I CB 2.077 40.024 38.000 -0.088 0.000 1.242 39 I HN 0.743 nan 8.210 nan 0.000 0.421 40 I N 2.595 123.188 120.570 0.039 0.000 2.569 40 I HA 0.821 4.991 4.170 -0.001 0.000 0.296 40 I C -0.383 175.782 176.117 0.080 0.000 1.028 40 I CA -0.271 61.055 61.300 0.044 0.000 1.082 40 I CB 2.292 40.358 38.000 0.109 0.000 1.264 40 I HN 0.590 nan 8.210 nan 0.000 0.429 41 T N 1.128 115.681 114.554 -0.001 0.000 2.916 41 T HA 0.709 5.058 4.350 -0.001 0.000 0.292 41 T C -0.857 173.815 174.700 -0.047 0.000 1.064 41 T CA -0.502 61.635 62.100 0.061 0.000 1.011 41 T CB 1.817 70.716 68.868 0.053 0.000 1.152 41 T HN 0.481 nan 8.240 nan 0.000 0.510 42 F N 0.567 120.582 119.950 0.109 0.000 2.594 42 F HA 0.514 5.040 4.527 -0.001 0.000 0.335 42 F C 1.908 177.664 175.800 -0.072 0.000 1.058 42 F CA -1.296 56.776 58.000 0.120 0.000 0.981 42 F CB 1.840 40.912 39.000 0.121 0.000 1.289 42 F HN 0.813 nan 8.300 nan 0.000 0.490 43 K N -0.130 120.316 120.400 0.077 0.000 2.074 43 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 43 K C 0.622 177.025 176.600 -0.329 0.000 1.048 43 K CA 2.114 58.203 56.287 -0.330 0.000 0.926 43 K CB -0.240 32.214 32.500 -0.076 0.000 0.713 43 K HN 0.454 nan 8.250 nan 0.000 0.444 44 N N 0.052 118.680 118.700 -0.119 0.000 2.336 44 N HA 0.041 4.781 4.740 -0.001 0.000 0.189 44 N C 0.774 176.224 175.510 -0.099 0.000 1.113 44 N CA 1.002 53.988 53.050 -0.107 0.000 0.858 44 N CB 1.387 39.842 38.487 -0.053 0.000 0.970 44 N HN 0.640 nan 8.380 nan 0.000 0.471 45 G N -0.243 108.505 108.800 -0.087 0.000 2.425 45 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.177 45 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.177 45 G C 0.130 174.964 174.900 -0.109 0.000 0.999 45 G CA -0.084 44.958 45.100 -0.097 0.000 0.723 45 G HN 0.436 nan 8.290 nan 0.000 0.491 46 A N 0.793 123.562 122.820 -0.085 0.000 2.546 46 A HA 0.577 4.897 4.320 -0.001 0.000 0.243 46 A C 0.559 177.918 177.584 -0.375 0.000 1.063 46 A CA 1.581 53.464 52.037 -0.257 0.000 0.757 46 A CB 0.136 19.032 19.000 -0.174 0.000 0.991 46 A HN 0.735 nan 8.150 nan 0.000 0.503 47 T N 2.170 116.253 114.554 -0.785 0.000 2.876 47 T HA 0.717 5.066 4.350 -0.001 0.000 0.289 47 T C -1.026 173.072 174.700 -1.003 0.000 1.014 47 T CA -0.022 61.702 62.100 -0.626 0.000 0.986 47 T CB 0.764 69.450 68.868 -0.303 0.000 1.021 47 T HN 0.402 nan 8.240 nan 0.000 0.458 48 F N 1.307 121.296 119.950 0.066 0.000 2.608 48 F HA 0.503 5.030 4.527 0.000 0.000 0.309 48 F C -0.089 175.762 175.800 0.085 0.000 1.103 48 F CA -1.120 56.939 58.000 0.098 0.000 0.954 48 F CB 2.060 41.140 39.000 0.133 0.000 1.267 48 F HN 0.535 nan 8.300 nan 0.000 0.444 49 Q N 0.514 120.486 119.800 0.287 0.000 2.359 49 Q HA 0.897 5.237 4.340 -0.001 0.000 0.275 49 Q C -1.928 174.185 176.000 0.189 0.000 1.082 49 Q CA -1.119 54.791 55.803 0.179 0.000 0.849 49 Q CB 2.619 31.436 28.738 0.132 0.000 1.377 49 Q HN 0.450 nan 8.270 nan 0.000 0.452 50 V N 1.807 121.800 119.914 0.131 0.000 2.384 50 V HA 0.237 4.356 4.120 -0.001 0.000 0.287 50 V C -0.223 175.934 176.094 0.105 0.000 1.020 50 V CA -0.672 61.703 62.300 0.125 0.000 0.850 50 V CB 1.245 33.126 31.823 0.097 0.000 0.987 50 V HN 0.782 nan 8.190 nan 0.000 0.436 51 E N 2.434 122.714 120.200 0.134 0.000 2.404 51 E HA 0.219 4.568 4.350 -0.001 0.000 0.261 51 E C -0.466 176.209 176.600 0.126 0.000 1.074 51 E CA -0.454 56.029 56.400 0.138 0.000 0.917 51 E CB 1.273 31.094 29.700 0.201 0.000 0.965 51 E HN 0.465 nan 8.360 nan 0.000 0.433 52 V N 4.126 124.100 119.914 0.099 0.000 2.557 52 V HA -0.007 4.112 4.120 -0.001 0.000 0.301 52 V C -1.994 174.193 176.094 0.154 0.000 1.026 52 V CA -1.039 61.312 62.300 0.084 0.000 1.137 52 V CB -0.132 31.719 31.823 0.046 0.000 0.917 52 V HN 0.587 nan 8.190 nan 0.000 0.484 53 P HA 0.359 nan 4.420 nan 0.000 0.265 53 P C 0.316 177.716 177.300 0.165 0.000 1.193 53 P CA 0.592 63.837 63.100 0.241 0.000 0.765 53 P CB 0.693 32.458 31.700 0.108 0.000 0.823 54 G N 0.279 109.171 108.800 0.153 0.000 2.650 54 G HA2 0.327 4.287 3.960 -0.001 0.000 0.310 54 G HA3 0.327 4.287 3.960 -0.001 0.000 0.310 54 G C 0.590 175.437 174.900 -0.088 0.000 1.270 54 G CA -0.062 45.021 45.100 -0.027 0.000 0.810 54 G HN 0.317 nan 8.290 nan 0.000 0.493 55 S N -0.336 115.297 115.700 -0.111 0.000 2.481 55 S HA -0.120 4.350 4.470 -0.001 0.000 0.231 55 S C 1.850 176.362 174.600 -0.147 0.000 0.996 55 S CA 1.578 59.721 58.200 -0.094 0.000 0.942 55 S CB -0.121 63.038 63.200 -0.070 0.000 0.768 55 S HN 0.740 nan 8.310 nan 0.000 0.520 56 Q N 1.094 120.722 119.800 -0.286 0.000 2.488 56 Q HA -0.002 4.338 4.340 -0.001 0.000 0.211 56 Q C -0.468 175.318 176.000 -0.357 0.000 0.967 56 Q CA 0.724 56.308 55.803 -0.365 0.000 0.926 56 Q CB -0.568 27.868 28.738 -0.504 0.000 0.992 56 Q HN 0.776 nan 8.270 nan 0.000 0.506 57 H N 1.199 120.221 119.070 -0.080 0.000 2.481 57 H HA 0.426 4.981 4.556 -0.001 0.000 0.333 57 H C 0.119 175.432 175.328 -0.024 0.000 1.066 57 H CA -1.077 54.935 56.048 -0.060 0.000 1.209 57 H CB 1.491 31.224 29.762 -0.047 0.000 1.445 57 H HN 0.227 nan 8.280 nan 0.000 0.488 58 I N -0.899 119.743 120.570 0.120 0.000 3.004 58 I HA 0.061 4.231 4.170 -0.001 0.000 0.287 58 I C 1.149 177.310 176.117 0.072 0.000 1.144 58 I CA -0.340 61.007 61.300 0.078 0.000 1.353 58 I CB 0.813 38.855 38.000 0.071 0.000 1.417 58 I HN 0.576 nan 8.210 nan 0.000 0.602 59 D N 1.827 122.258 120.400 0.051 0.000 2.133 59 D HA -0.235 4.405 4.640 -0.001 0.000 0.195 59 D C 2.084 178.404 176.300 0.034 0.000 0.997 59 D CA 2.239 56.262 54.000 0.039 0.000 0.840 59 D CB 0.049 40.867 40.800 0.031 0.000 0.947 59 D HN 0.778 nan 8.370 nan 0.000 0.452 60 S N -1.008 114.714 115.700 0.037 0.000 2.481 60 S HA -0.115 4.355 4.470 -0.001 0.000 0.231 60 S C 1.731 176.346 174.600 0.025 0.000 0.996 60 S CA 0.475 58.694 58.200 0.032 0.000 0.942 60 S CB -0.331 62.893 63.200 0.040 0.000 0.768 60 S HN 0.385 nan 8.310 nan 0.000 0.520 61 Q N 0.603 120.415 119.800 0.021 0.000 2.432 61 Q HA 0.086 4.426 4.340 -0.001 0.000 0.205 61 Q C 2.508 178.472 176.000 -0.061 0.000 0.945 61 Q CA 1.037 56.829 55.803 -0.017 0.000 0.924 61 Q CB -0.386 28.332 28.738 -0.034 0.000 1.016 61 Q HN 0.850 nan 8.270 nan 0.000 0.503 62 K N 2.365 122.747 120.400 -0.030 0.000 2.025 62 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 62 K C 1.805 178.391 176.600 -0.023 0.000 1.049 62 K CA 1.694 57.962 56.287 -0.031 0.000 0.933 62 K CB -0.696 31.806 32.500 0.003 0.000 0.714 62 K HN 0.412 nan 8.250 nan 0.000 0.438 63 K N 0.037 120.432 120.400 -0.008 0.000 2.147 63 K HA 0.058 4.378 4.320 -0.001 0.000 0.205 63 K C 2.316 178.913 176.600 -0.005 0.000 1.049 63 K CA 1.323 57.609 56.287 -0.002 0.000 0.936 63 K CB -0.323 32.180 32.500 0.005 0.000 0.722 63 K HN 0.222 nan 8.250 nan 0.000 0.446 64 A N 1.231 124.044 122.820 -0.011 0.000 2.067 64 A HA 0.083 4.403 4.320 -0.001 0.000 0.217 64 A C 2.046 179.620 177.584 -0.017 0.000 1.156 64 A CA 0.532 52.564 52.037 -0.009 0.000 0.683 64 A CB -0.367 18.631 19.000 -0.003 0.000 0.808 64 A HN 0.294 nan 8.150 nan 0.000 0.455 65 I N -0.446 120.099 120.570 -0.043 0.000 2.233 65 I HA -0.166 4.004 4.170 -0.001 0.000 0.243 65 I C 2.354 178.469 176.117 -0.004 0.000 1.093 65 I CA 0.987 62.261 61.300 -0.044 0.000 1.380 65 I CB -0.138 37.799 38.000 -0.104 0.000 1.067 65 I HN 0.208 nan 8.210 nan 0.000 0.413 66 E N 0.547 120.746 120.200 -0.002 0.000 2.085 66 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 66 E C 2.133 178.746 176.600 0.021 0.000 0.994 66 E CA 1.184 57.593 56.400 0.015 0.000 0.801 66 E CB -0.452 29.255 29.700 0.011 0.000 0.743 66 E HN 0.430 nan 8.360 nan 0.000 0.453 67 R N 0.082 120.590 120.500 0.014 0.000 2.075 67 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 67 R C 2.287 178.600 176.300 0.023 0.000 1.126 67 R CA 1.617 57.726 56.100 0.015 0.000 0.963 67 R CB -0.227 30.078 30.300 0.009 0.000 0.858 67 R HN 0.079 nan 8.270 nan 0.000 0.435 68 M N 1.338 120.954 119.600 0.026 0.000 2.159 68 M HA -0.103 4.377 4.480 -0.001 0.000 0.263 68 M C 1.582 177.921 176.300 0.065 0.000 1.063 68 M CA 1.775 57.098 55.300 0.038 0.000 1.110 68 M CB 0.017 32.640 32.600 0.038 0.000 1.374 68 M HN 0.048 nan 8.290 nan 0.000 0.411 69 K N -0.345 120.101 120.400 0.076 0.000 2.097 69 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 69 K C 1.626 178.289 176.600 0.105 0.000 1.050 69 K CA 1.369 57.733 56.287 0.128 0.000 0.938 69 K CB -0.319 32.254 32.500 0.123 0.000 0.718 69 K HN 0.369 nan 8.250 nan 0.000 0.442 70 D N 0.437 120.868 120.400 0.052 0.000 2.097 70 D HA -0.118 4.522 4.640 -0.001 0.000 0.195 70 D C 1.861 178.158 176.300 -0.006 0.000 0.989 70 D CA 1.347 55.353 54.000 0.011 0.000 0.827 70 D CB -0.376 40.429 40.800 0.008 0.000 0.966 70 D HN 0.103 nan 8.370 nan 0.000 0.456 71 T N 1.181 115.744 114.554 0.014 0.000 2.759 71 T HA -0.098 4.252 4.350 -0.001 0.000 0.269 71 T C 2.153 176.862 174.700 0.014 0.000 1.042 71 T CA 0.682 62.789 62.100 0.011 0.000 1.140 71 T CB -0.175 68.705 68.868 0.020 0.000 0.864 71 T HN 0.137 nan 8.240 nan 0.000 0.455 72 L N 0.091 121.339 121.223 0.042 0.000 2.179 72 L HA 0.112 4.451 4.340 -0.001 0.000 0.208 72 L C 2.785 179.639 176.870 -0.027 0.000 1.096 72 L CA 0.801 55.686 54.840 0.074 0.000 0.779 72 L CB -0.418 41.748 42.059 0.179 0.000 0.922 72 L HN 0.124 nan 8.230 nan 0.000 0.443 73 R N 0.992 121.367 120.500 -0.209 0.000 2.075 73 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 73 R C 2.276 178.451 176.300 -0.209 0.000 1.126 73 R CA 1.404 57.183 56.100 -0.533 0.000 0.963 73 R CB -0.172 29.778 30.300 -0.583 0.000 0.858 73 R HN 0.245 nan 8.270 nan 0.000 0.435 74 I N 0.846 121.346 120.570 -0.117 0.000 2.202 74 I HA -0.212 3.957 4.170 -0.001 0.000 0.242 74 I C 2.576 178.661 176.117 -0.054 0.000 1.091 74 I CA 1.349 62.605 61.300 -0.073 0.000 1.368 74 I CB -0.333 37.638 38.000 -0.048 0.000 1.058 74 I HN 0.267 nan 8.210 nan 0.000 0.410 75 A N -0.004 122.802 122.820 -0.024 0.000 1.933 75 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 75 A C 2.303 179.882 177.584 -0.010 0.000 1.175 75 A CA 1.546 53.581 52.037 -0.003 0.000 0.628 75 A CB -0.955 18.065 19.000 0.034 0.000 0.814 75 A HN 0.541 nan 8.150 nan 0.000 0.444 76 Y N 0.572 120.809 120.300 -0.106 0.000 2.114 76 Y HA -0.120 4.429 4.550 -0.001 0.000 0.284 76 Y C 1.823 177.659 175.900 -0.106 0.000 1.143 76 Y CA 1.927 59.961 58.100 -0.110 0.000 1.135 76 Y CB -0.421 37.956 38.460 -0.139 0.000 0.980 76 Y HN 0.188 nan 8.280 nan 0.000 0.499 77 L N -0.173 120.860 121.223 -0.315 0.000 2.291 77 L HA -0.104 4.236 4.340 -0.001 0.000 0.214 77 L C 2.167 178.883 176.870 -0.256 0.000 1.120 77 L CA 1.566 56.197 54.840 -0.347 0.000 0.799 77 L CB -0.716 41.255 42.059 -0.146 0.000 0.925 77 L HN 0.383 nan 8.230 nan 0.000 0.446 78 T N -4.717 109.728 114.554 -0.182 0.000 3.081 78 T HA 0.062 4.412 4.350 -0.001 0.000 0.250 78 T C 0.741 175.369 174.700 -0.120 0.000 1.100 78 T CA -0.162 61.863 62.100 -0.124 0.000 1.038 78 T CB -0.028 68.794 68.868 -0.075 0.000 0.962 78 T HN 0.339 nan 8.240 nan 0.000 0.516 79 E N 0.403 120.505 120.200 -0.163 0.000 2.722 79 E HA -0.195 4.155 4.350 -0.001 0.000 0.265 79 E C 0.229 176.804 176.600 -0.042 0.000 1.081 79 E CA 0.106 56.437 56.400 -0.115 0.000 0.781 79 E CB -1.933 27.700 29.700 -0.111 0.000 1.372 79 E HN 0.844 nan 8.360 nan 0.000 0.423 80 A N 1.266 124.069 122.820 -0.028 0.000 2.450 80 A HA 0.251 4.571 4.320 -0.001 0.000 0.255 80 A C 0.324 177.932 177.584 0.039 0.000 1.096 80 A CA 0.067 52.105 52.037 0.002 0.000 0.778 80 A CB 0.409 19.409 19.000 0.000 0.000 1.031 80 A HN 0.149 nan 8.150 nan 0.000 0.494 81 K N 0.981 121.409 120.400 0.047 0.000 2.451 81 K HA 0.268 4.588 4.320 -0.001 0.000 0.280 81 K C -0.040 176.608 176.600 0.080 0.000 1.020 81 K CA 0.142 56.475 56.287 0.077 0.000 1.008 81 K CB 0.893 33.428 32.500 0.058 0.000 0.917 81 K HN 0.589 nan 8.250 nan 0.000 0.478 82 V N 2.699 122.689 119.914 0.125 0.000 2.427 82 V HA 0.141 4.260 4.120 -0.001 0.000 0.286 82 V C 0.963 177.087 176.094 0.049 0.000 1.034 82 V CA -0.189 62.169 62.300 0.097 0.000 0.893 82 V CB 1.567 33.480 31.823 0.149 0.000 0.982 82 V HN 0.973 nan 8.190 nan 0.000 0.452 83 E N 5.068 125.278 120.200 0.017 0.000 2.016 83 E HA 0.044 4.393 4.350 -0.001 0.000 0.190 83 E C 0.391 176.972 176.600 -0.032 0.000 0.985 83 E CA 0.963 57.360 56.400 -0.006 0.000 0.802 83 E CB 0.302 29.997 29.700 -0.007 0.000 0.762 83 E HN 0.784 nan 8.360 nan 0.000 0.448 84 K N -0.485 119.889 120.400 -0.042 0.000 2.509 84 K HA 0.511 4.830 4.320 -0.001 0.000 0.266 84 K C -1.454 175.088 176.600 -0.096 0.000 0.987 84 K CA -0.634 55.613 56.287 -0.066 0.000 0.868 84 K CB 2.160 34.629 32.500 -0.052 0.000 1.421 84 K HN -0.012 nan 8.250 nan 0.000 0.444 85 L N 1.346 122.493 121.223 -0.127 0.000 2.409 85 L HA 0.428 4.768 4.340 -0.001 0.000 0.272 85 L C -0.754 176.046 176.870 -0.118 0.000 0.980 85 L CA -0.989 53.749 54.840 -0.169 0.000 0.826 85 L CB 1.888 43.724 42.059 -0.372 0.000 1.268 85 L HN 0.682 nan 8.230 nan 0.000 0.407 86 c N 4.998 123.509 118.600 -0.149 0.000 2.527 86 c HA 0.727 5.296 4.570 -0.001 0.000 0.396 86 c C 0.244 174.193 174.090 -0.236 0.000 1.289 86 c CA -0.290 55.921 56.329 -0.197 0.000 2.047 86 c CB 0.146 42.505 42.510 -0.251 0.000 2.568 86 c HN 0.621 nan 8.230 nan 0.000 0.573 87 V N 4.395 124.182 119.914 -0.212 0.000 3.049 87 V HA 0.635 4.755 4.120 -0.001 0.000 0.309 87 V C -0.977 174.971 176.094 -0.243 0.000 1.148 87 V CA -0.914 61.306 62.300 -0.134 0.000 0.990 87 V CB 1.578 33.541 31.823 0.233 0.000 1.039 87 V HN 0.941 nan 8.190 nan 0.000 0.430 88 W N 3.695 124.986 121.300 -0.015 0.000 2.388 88 W HA 0.289 4.948 4.660 -0.001 0.000 0.308 88 W C 0.765 177.170 176.519 -0.191 0.000 1.263 88 W CA 0.065 57.373 57.345 -0.060 0.000 1.286 88 W CB 0.984 30.434 29.460 -0.017 0.000 1.294 88 W HN 1.054 nan 8.180 nan 0.000 0.493 89 N N 0.836 119.468 118.700 -0.114 0.000 2.461 89 N HA -0.179 4.560 4.740 -0.001 0.000 0.188 89 N C 0.617 176.059 175.510 -0.113 0.000 1.134 89 N CA 0.367 53.144 53.050 -0.455 0.000 0.878 89 N CB -0.576 37.714 38.487 -0.328 0.000 0.972 89 N HN 0.527 nan 8.380 nan 0.000 0.456 90 N N -0.657 118.064 118.700 0.036 0.000 2.314 90 N HA 0.014 4.754 4.740 -0.001 0.000 0.200 90 N C -0.464 175.085 175.510 0.064 0.000 1.135 90 N CA -0.268 52.817 53.050 0.058 0.000 0.835 90 N CB 0.245 38.766 38.487 0.057 0.000 0.989 90 N HN -0.062 nan 8.380 nan 0.000 0.478 91 K N 0.546 121.005 120.400 0.098 0.000 2.328 91 K HA 0.359 4.678 4.320 -0.001 0.000 0.246 91 K C -0.977 175.731 176.600 0.179 0.000 0.955 91 K CA -0.506 55.849 56.287 0.114 0.000 0.817 91 K CB 2.084 34.654 32.500 0.116 0.000 1.208 91 K HN -0.106 nan 8.250 nan 0.000 0.432 92 T N 3.027 117.661 114.554 0.134 0.000 2.847 92 T HA 0.400 4.750 4.350 -0.001 0.000 0.291 92 T C -2.333 172.415 174.700 0.080 0.000 0.998 92 T CA -1.301 60.875 62.100 0.127 0.000 0.967 92 T CB 1.472 70.390 68.868 0.084 0.000 0.954 92 T HN 0.263 nan 8.240 nan 0.000 0.441 93 P HA 0.172 nan 4.420 nan 0.000 0.272 93 P C -0.063 177.388 177.300 0.252 0.000 1.240 93 P CA -0.542 62.612 63.100 0.090 0.000 0.791 93 P CB 0.287 32.005 31.700 0.029 0.000 0.978 94 H N -0.104 119.044 119.070 0.129 0.000 3.157 94 H HA 0.166 4.722 4.556 -0.000 0.000 0.299 94 H C 0.303 175.831 175.328 0.334 0.000 0.961 94 H CA -0.577 55.633 56.048 0.271 0.000 1.428 94 H CB 0.344 30.346 29.762 0.400 0.000 1.459 94 H HN 0.431 nan 8.280 nan 0.000 0.566 95 A N 5.725 128.787 122.820 0.404 0.000 2.362 95 A HA 0.249 4.569 4.320 -0.001 0.000 0.276 95 A C 0.407 178.228 177.584 0.395 0.000 1.153 95 A CA -0.583 51.689 52.037 0.391 0.000 0.813 95 A CB 0.100 19.336 19.000 0.394 0.000 1.081 95 A HN 0.690 nan 8.150 nan 0.000 0.507 96 I N 2.468 123.212 120.570 0.289 0.000 2.471 96 I HA 0.171 4.341 4.170 -0.001 0.000 0.286 96 I C 1.292 177.467 176.117 0.096 0.000 1.079 96 I CA 0.124 61.501 61.300 0.130 0.000 1.398 96 I CB 1.497 39.551 38.000 0.090 0.000 1.403 96 I HN 0.794 nan 8.210 nan 0.000 0.530 97 A N 5.332 128.020 122.820 -0.220 0.000 2.035 97 A HA 0.692 5.011 4.320 -0.001 0.000 0.208 97 A C 0.802 178.239 177.584 -0.245 0.000 1.206 97 A CA 0.709 52.483 52.037 -0.438 0.000 0.773 97 A CB 0.284 18.472 19.000 -1.353 0.000 0.878 97 A HN 0.758 nan 8.150 nan 0.000 0.469 98 A N -1.194 121.503 122.820 -0.206 0.000 2.602 98 A HA 0.744 5.063 4.320 -0.001 0.000 0.290 98 A C -1.410 176.115 177.584 -0.099 0.000 1.114 98 A CA -0.249 51.710 52.037 -0.130 0.000 0.683 98 A CB 0.747 19.664 19.000 -0.140 0.000 1.281 98 A HN 0.739 nan 8.150 nan 0.000 0.416 99 I N 0.617 121.148 120.570 -0.065 0.000 2.722 99 I HA 0.574 4.744 4.170 -0.001 0.000 0.292 99 I C -0.566 175.532 176.117 -0.032 0.000 1.267 99 I CA -0.112 61.159 61.300 -0.048 0.000 1.036 99 I CB 2.189 40.176 38.000 -0.021 0.000 1.281 99 I HN 0.968 nan 8.210 nan 0.000 0.423 100 S N 7.130 122.812 115.700 -0.029 0.000 2.566 100 S HA 0.827 5.297 4.470 -0.001 0.000 0.298 100 S C -0.836 173.762 174.600 -0.004 0.000 1.083 100 S CA -0.847 57.343 58.200 -0.017 0.000 0.978 100 S CB 2.208 65.395 63.200 -0.022 0.000 1.073 100 S HN 0.620 nan 8.310 nan 0.000 0.491 101 M N 1.885 121.486 119.600 0.002 0.000 2.224 101 M HA 0.621 5.100 4.480 -0.001 0.000 0.281 101 M C -0.743 175.560 176.300 0.006 0.000 1.025 101 M CA -0.470 54.837 55.300 0.011 0.000 0.954 101 M CB 2.276 34.885 32.600 0.015 0.000 1.639 101 M HN 0.966 nan 8.290 nan 0.000 0.461 102 A N 2.539 125.363 122.820 0.007 0.000 2.350 102 A HA 1.036 5.356 4.320 -0.001 0.000 0.318 102 A C 0.039 177.627 177.584 0.006 0.000 1.132 102 A CA 0.405 52.445 52.037 0.004 0.000 0.811 102 A CB 1.203 20.204 19.000 0.002 0.000 1.313 102 A HN 1.396 nan 8.150 nan 0.000 0.454 103 N N 0.000 118.702 118.700 0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.052 53.050 0.003 0.000 0.885 103 N CB 0.000 nan 38.487 nan 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667