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 1jr0_1_H 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 0.000 174.703 174.700 0.006 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.876 68.868 0.012 0.000 0.612 2 P HA 0.277 nan 4.420 nan 0.000 0.266 2 P C 0.488 177.790 177.300 0.003 0.000 1.195 2 P CA -0.167 62.937 63.100 0.007 0.000 0.768 2 P CB 0.531 32.241 31.700 0.017 0.000 0.838 3 Q N 1.146 120.945 119.800 -0.002 0.000 2.331 3 Q HA 0.015 4.354 4.340 -0.001 0.000 0.203 3 Q C 0.226 176.223 176.000 -0.005 0.000 0.944 3 Q CA 0.957 56.758 55.803 -0.003 0.000 0.892 3 Q CB -0.098 28.637 28.738 -0.006 0.000 0.983 3 Q HN 0.739 nan 8.270 nan 0.000 0.482 4 N N -2.307 116.390 118.700 -0.006 0.000 3.116 4 N HA 0.098 4.837 4.740 -0.001 0.000 0.244 4 N C -0.019 175.482 175.510 -0.014 0.000 1.485 4 N CA -0.591 52.452 53.050 -0.011 0.000 0.884 4 N CB 0.073 38.552 38.487 -0.014 0.000 1.415 4 N HN -0.117 nan 8.380 nan 0.000 0.524 5 I N -0.461 120.095 120.570 -0.023 0.000 2.361 5 I HA -0.196 3.974 4.170 -0.001 0.000 0.251 5 I C 0.981 177.076 176.117 -0.038 0.000 1.133 5 I CA 1.517 62.797 61.300 -0.034 0.000 1.413 5 I CB -0.088 37.884 38.000 -0.047 0.000 1.073 5 I HN 0.723 nan 8.210 nan 0.000 0.424 6 T N 0.552 115.086 114.554 -0.034 0.000 2.737 6 T HA -0.149 4.200 4.350 -0.001 0.000 0.265 6 T C 1.427 176.111 174.700 -0.028 0.000 1.038 6 T CA 1.631 63.709 62.100 -0.037 0.000 1.144 6 T CB -0.269 68.578 68.868 -0.035 0.000 0.866 6 T HN 0.385 nan 8.240 nan 0.000 0.434 7 D N 1.051 121.439 120.400 -0.020 0.000 2.144 7 D HA -0.017 4.622 4.640 -0.001 0.000 0.199 7 D C 2.057 178.356 176.300 -0.002 0.000 0.984 7 D CA 0.477 54.467 54.000 -0.016 0.000 0.834 7 D CB -0.504 40.287 40.800 -0.014 0.000 0.955 7 D HN 0.250 nan 8.370 nan 0.000 0.465 8 L N 0.159 121.390 121.223 0.014 0.000 2.017 8 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 8 L C 2.469 179.409 176.870 0.117 0.000 1.073 8 L CA 1.365 56.244 54.840 0.066 0.000 0.745 8 L CB -0.266 41.823 42.059 0.049 0.000 0.894 8 L HN 0.104 nan 8.230 nan 0.000 0.432 9 c N -0.032 118.587 118.600 0.030 0.000 2.413 9 c HA -0.128 4.441 4.570 -0.001 0.000 0.277 9 c C 2.991 177.115 174.090 0.056 0.000 1.265 9 c CA 0.815 57.145 56.329 0.002 0.000 1.752 9 c CB -1.117 41.343 42.510 -0.083 0.000 1.998 9 c HN 0.689 nan 8.230 nan 0.000 0.489 10 A N -0.349 122.476 122.820 0.008 0.000 2.121 10 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 10 A C 1.931 179.468 177.584 -0.079 0.000 1.154 10 A CA 1.226 53.244 52.037 -0.033 0.000 0.679 10 A CB -0.561 18.414 19.000 -0.042 0.000 0.795 10 A HN 0.791 nan 8.150 nan 0.000 0.458 11 E N -1.614 118.532 120.200 -0.090 0.000 2.478 11 E HA -0.051 4.298 4.350 -0.001 0.000 0.198 11 E C -0.753 175.508 176.600 -0.565 0.000 1.046 11 E CA 0.328 56.533 56.400 -0.324 0.000 0.870 11 E CB -0.033 29.416 29.700 -0.419 0.000 0.818 11 E HN 0.781 nan 8.360 nan 0.000 0.527 12 Y N -0.625 119.605 120.300 -0.117 0.000 2.468 12 Y HA 0.282 4.834 4.550 0.003 0.000 0.342 12 Y C 0.179 176.007 175.900 -0.121 0.000 1.021 12 Y CA -1.030 57.038 58.100 -0.053 0.000 1.079 12 Y CB 1.064 39.561 38.460 0.062 0.000 1.226 12 Y HN -0.097 nan 8.280 nan 0.000 0.460 13 H N 1.311 120.533 119.070 0.252 0.000 2.603 13 H HA 0.181 4.736 4.556 -0.002 0.000 0.370 13 H C 0.129 175.609 175.328 0.254 0.000 1.225 13 H CA 0.280 56.441 56.048 0.187 0.000 1.410 13 H CB 0.380 30.223 29.762 0.135 0.000 1.495 13 H HN 0.614 nan 8.280 nan 0.000 0.602 14 N N -0.166 118.720 118.700 0.310 0.000 2.741 14 N HA -0.170 4.569 4.740 -0.001 0.000 0.250 14 N C -0.653 174.972 175.510 0.190 0.000 1.115 14 N CA 1.287 54.486 53.050 0.248 0.000 0.724 14 N CB -1.447 37.220 38.487 0.300 0.000 1.090 14 N HN 0.770 nan 8.380 nan 0.000 0.558 15 T N -2.124 112.474 114.554 0.073 0.000 2.942 15 T HA 0.703 5.053 4.350 -0.001 0.000 0.289 15 T C -0.059 174.596 174.700 -0.074 0.000 1.044 15 T CA -0.761 61.287 62.100 -0.086 0.000 1.023 15 T CB 3.009 71.747 68.868 -0.216 0.000 1.123 15 T HN 0.300 nan 8.240 nan 0.000 0.512 16 Q N 0.618 120.353 119.800 -0.108 0.000 2.482 16 Q HA 0.558 4.897 4.340 -0.001 0.000 0.286 16 Q C -1.645 174.281 176.000 -0.123 0.000 1.007 16 Q CA -1.227 54.507 55.803 -0.115 0.000 0.801 16 Q CB 1.536 30.190 28.738 -0.139 0.000 1.455 16 Q HN 0.561 nan 8.270 nan 0.000 0.398 17 I N 2.422 122.905 120.570 -0.145 0.000 2.365 17 I HA 0.300 4.469 4.170 -0.001 0.000 0.291 17 I C -0.171 175.821 176.117 -0.209 0.000 1.004 17 I CA -0.316 60.910 61.300 -0.125 0.000 1.311 17 I CB 0.759 38.702 38.000 -0.095 0.000 1.401 17 I HN 0.629 nan 8.210 nan 0.000 0.491 18 H N 4.546 123.577 119.070 -0.065 0.000 2.476 18 H HA 0.332 4.887 4.556 -0.001 0.000 0.328 18 H C -0.426 174.823 175.328 -0.131 0.000 1.073 18 H CA -0.383 55.627 56.048 -0.063 0.000 1.229 18 H CB 1.693 31.428 29.762 -0.046 0.000 1.432 18 H HN 0.410 nan 8.280 nan 0.000 0.477 19 T N 5.098 119.646 114.554 -0.009 0.000 2.756 19 T HA 0.234 4.583 4.350 -0.001 0.000 0.290 19 T C 1.407 176.053 174.700 -0.091 0.000 0.985 19 T CA -0.446 61.618 62.100 -0.059 0.000 0.955 19 T CB 0.879 69.721 68.868 -0.044 0.000 0.930 19 T HN 0.409 nan 8.240 nan 0.000 0.451 20 L N 2.164 123.290 121.223 -0.161 0.000 2.433 20 L HA 0.296 4.635 4.340 -0.001 0.000 0.200 20 L C 0.807 177.609 176.870 -0.114 0.000 1.059 20 L CA -0.239 54.459 54.840 -0.237 0.000 0.835 20 L CB -0.084 41.621 42.059 -0.590 0.000 1.076 20 L HN 0.518 nan 8.230 nan 0.000 0.481 21 N N 1.874 120.530 118.700 -0.073 0.000 2.714 21 N HA -0.210 4.530 4.740 -0.001 0.000 0.252 21 N C -0.767 174.758 175.510 0.025 0.000 1.014 21 N CA 1.112 54.153 53.050 -0.015 0.000 0.735 21 N CB -0.993 37.486 38.487 -0.013 0.000 0.924 21 N HN 0.411 nan 8.380 nan 0.000 0.540 22 D N -0.551 119.889 120.400 0.066 0.000 2.609 22 D HA 0.252 4.891 4.640 -0.001 0.000 0.239 22 D C -0.617 175.854 176.300 0.285 0.000 1.229 22 D CA -0.674 53.424 54.000 0.162 0.000 0.808 22 D CB 1.126 42.044 40.800 0.198 0.000 1.448 22 D HN 0.189 nan 8.370 nan 0.000 0.433 23 K N 1.099 121.646 120.400 0.245 0.000 2.180 23 K HA 0.397 4.716 4.320 -0.001 0.000 0.251 23 K C 0.145 176.914 176.600 0.283 0.000 1.014 23 K CA -0.488 55.934 56.287 0.225 0.000 0.913 23 K CB 0.707 33.274 32.500 0.111 0.000 1.008 23 K HN 0.377 nan 8.250 nan 0.000 0.490 24 I N 2.223 122.872 120.570 0.131 0.000 2.556 24 I HA -0.036 4.133 4.170 -0.001 0.000 0.284 24 I C 0.809 177.006 176.117 0.134 0.000 1.114 24 I CA -0.192 61.034 61.300 -0.123 0.000 1.418 24 I CB 0.288 38.278 38.000 -0.017 0.000 1.394 24 I HN 0.687 nan 8.210 nan 0.000 0.552 25 F N 5.126 125.022 119.950 -0.090 0.000 2.317 25 F HA 0.017 4.543 4.527 -0.001 0.000 0.293 25 F C 1.244 177.113 175.800 0.115 0.000 1.085 25 F CA 0.461 58.498 58.000 0.062 0.000 1.390 25 F CB 0.378 39.393 39.000 0.025 0.000 1.077 25 F HN 0.534 nan 8.300 nan 0.000 0.517 26 S N -1.429 114.279 115.700 0.014 0.000 2.556 26 S HA 0.421 4.890 4.470 -0.001 0.000 0.271 26 S C -1.666 172.736 174.600 -0.330 0.000 1.135 26 S CA -0.578 57.479 58.200 -0.238 0.000 0.858 26 S CB 1.621 64.759 63.200 -0.103 0.000 1.114 26 S HN 0.195 nan 8.310 nan 0.000 0.468 27 Y N 1.172 121.061 120.300 -0.685 0.000 2.346 27 Y HA 0.638 5.187 4.550 -0.002 0.000 0.332 27 Y C -0.969 174.736 175.900 -0.324 0.000 0.985 27 Y CA -0.118 57.666 58.100 -0.526 0.000 1.112 27 Y CB 2.127 40.150 38.460 -0.729 0.000 1.170 27 Y HN 0.883 nan 8.280 nan 0.000 0.447 28 T N 6.496 120.587 114.554 -0.772 0.000 2.861 28 T HA 0.423 4.772 4.350 -0.001 0.000 0.287 28 T C -1.331 172.969 174.700 -0.666 0.000 1.003 28 T CA -0.837 60.947 62.100 -0.528 0.000 0.977 28 T CB 1.408 70.099 68.868 -0.296 0.000 0.996 28 T HN 0.726 nan 8.240 nan 0.000 0.448 29 E N 0.969 120.943 120.200 -0.377 0.000 2.340 29 E HA 0.692 5.041 4.350 -0.001 0.000 0.273 29 E C -1.377 175.161 176.600 -0.102 0.000 0.891 29 E CA -0.866 55.395 56.400 -0.232 0.000 0.757 29 E CB 2.064 31.700 29.700 -0.106 0.000 1.231 29 E HN 0.438 nan 8.360 nan 0.000 0.439 30 S N 2.247 117.905 115.700 -0.071 0.000 2.538 30 S HA 0.384 4.853 4.470 -0.001 0.000 0.288 30 S C -0.056 174.532 174.600 -0.020 0.000 1.108 30 S CA -0.801 57.374 58.200 -0.042 0.000 0.971 30 S CB 1.011 64.183 63.200 -0.047 0.000 1.041 30 S HN 0.624 nan 8.310 nan 0.000 0.483 31 L N 2.904 124.120 121.223 -0.012 0.000 2.693 31 L HA 0.717 5.056 4.340 -0.001 0.000 0.235 31 L C 0.811 177.678 176.870 -0.006 0.000 1.127 31 L CA -0.180 54.657 54.840 -0.005 0.000 0.914 31 L CB -0.585 41.474 42.059 0.000 0.000 1.193 31 L HN 0.578 nan 8.230 nan 0.000 0.502 32 A N 1.016 123.830 122.820 -0.010 0.000 2.498 32 A HA 0.520 4.839 4.320 -0.001 0.000 0.239 32 A C 0.995 178.575 177.584 -0.006 0.000 1.068 32 A CA 0.270 52.301 52.037 -0.009 0.000 0.766 32 A CB -0.420 18.573 19.000 -0.012 0.000 1.003 32 A HN 0.450 nan 8.150 nan 0.000 0.497 33 G N 1.082 109.880 108.800 -0.004 0.000 2.340 33 G HA2 0.405 4.364 3.960 -0.001 0.000 0.245 33 G HA3 0.405 4.364 3.960 -0.001 0.000 0.245 33 G C 0.543 175.442 174.900 -0.002 0.000 1.294 33 G CA 0.115 45.214 45.100 -0.002 0.000 0.896 33 G HN 0.936 nan 8.290 nan 0.000 0.522 34 K N 0.488 120.887 120.400 -0.000 0.000 3.553 34 K HA -0.142 4.177 4.320 -0.001 0.000 0.303 34 K C 0.725 177.325 176.600 0.001 0.000 1.327 34 K CA 1.140 57.428 56.287 0.001 0.000 0.983 34 K CB -0.908 31.592 32.500 0.000 0.000 1.275 34 K HN 0.615 nan 8.250 nan 0.000 0.453 35 R N 1.073 121.572 120.500 -0.002 0.000 2.734 35 R HA 0.136 4.475 4.340 -0.001 0.000 0.395 35 R C -0.718 175.577 176.300 -0.009 0.000 1.096 35 R CA -0.236 55.861 56.100 -0.006 0.000 1.071 35 R CB 0.472 30.765 30.300 -0.011 0.000 1.348 35 R HN 0.147 nan 8.270 nan 0.000 0.600 36 E N 2.501 122.699 120.200 -0.003 0.000 1.814 36 E HA 0.176 4.526 4.350 -0.001 0.000 0.264 36 E C 0.566 177.163 176.600 -0.004 0.000 1.179 36 E CA 0.109 56.506 56.400 -0.004 0.000 0.972 36 E CB 0.334 30.034 29.700 0.000 0.000 1.077 36 E HN 0.298 nan 8.360 nan 0.000 0.417 37 M N -0.649 118.941 119.600 -0.016 0.000 2.755 37 M HA 0.878 5.357 4.480 -0.001 0.000 0.273 37 M C -1.491 174.775 176.300 -0.057 0.000 1.278 37 M CA -1.267 54.022 55.300 -0.018 0.000 0.819 37 M CB 1.948 34.541 32.600 -0.012 0.000 1.694 37 M HN 0.154 nan 8.290 nan 0.000 0.460 38 A N 1.401 124.182 122.820 -0.065 0.000 2.413 38 A HA 0.934 5.253 4.320 -0.001 0.000 0.307 38 A C -1.317 176.184 177.584 -0.138 0.000 1.087 38 A CA -0.820 51.113 52.037 -0.173 0.000 0.750 38 A CB 1.492 20.407 19.000 -0.141 0.000 1.296 38 A HN 0.841 nan 8.150 nan 0.000 0.423 39 I N 2.147 122.573 120.570 -0.240 0.000 2.533 39 I HA 0.483 4.652 4.170 -0.001 0.000 0.290 39 I C -0.633 175.377 176.117 -0.180 0.000 1.056 39 I CA -0.503 60.712 61.300 -0.141 0.000 1.057 39 I CB 1.958 39.884 38.000 -0.123 0.000 1.240 39 I HN 0.730 nan 8.210 nan 0.000 0.423 40 I N 2.185 122.733 120.570 -0.036 0.000 2.740 40 I HA 0.856 5.025 4.170 -0.001 0.000 0.303 40 I C -0.287 175.831 176.117 0.002 0.000 1.044 40 I CA -0.384 60.891 61.300 -0.041 0.000 1.064 40 I CB 2.380 40.386 38.000 0.009 0.000 1.249 40 I HN 0.599 nan 8.210 nan 0.000 0.433 41 T N 0.448 114.957 114.554 -0.075 0.000 2.901 41 T HA 0.689 5.038 4.350 -0.001 0.000 0.293 41 T C -0.879 173.707 174.700 -0.190 0.000 1.084 41 T CA -0.536 61.563 62.100 -0.002 0.000 1.008 41 T CB 1.671 70.577 68.868 0.065 0.000 1.170 41 T HN 0.465 nan 8.240 nan 0.000 0.509 42 F N 0.536 120.596 119.950 0.184 0.000 2.509 42 F HA 0.630 5.156 4.527 -0.001 0.000 0.334 42 F C 1.677 177.468 175.800 -0.015 0.000 1.060 42 F CA -1.270 56.830 58.000 0.167 0.000 0.997 42 F CB 1.640 40.733 39.000 0.155 0.000 1.271 42 F HN 0.642 nan 8.300 nan 0.000 0.488 43 K N 1.505 121.965 120.400 0.100 0.000 2.152 43 K HA -0.237 4.082 4.320 -0.001 0.000 0.206 43 K C 1.345 177.789 176.600 -0.260 0.000 1.048 43 K CA 2.195 58.281 56.287 -0.335 0.000 0.933 43 K CB -0.562 31.865 32.500 -0.121 0.000 0.721 43 K HN 0.728 nan 8.250 nan 0.000 0.447 44 N N -1.827 116.840 118.700 -0.055 0.000 2.512 44 N HA -0.024 4.716 4.740 -0.001 0.000 0.183 44 N C 1.077 176.551 175.510 -0.060 0.000 1.073 44 N CA 0.983 54.005 53.050 -0.046 0.000 0.911 44 N CB 0.317 38.808 38.487 0.007 0.000 0.964 44 N HN 0.257 nan 8.380 nan 0.000 0.447 45 G N -0.923 107.840 108.800 -0.062 0.000 2.218 45 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 45 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 45 G C 0.243 175.113 174.900 -0.049 0.000 0.994 45 G CA -0.122 44.936 45.100 -0.070 0.000 0.637 45 G HN 0.721 nan 8.290 nan 0.000 0.505 46 A N 0.640 123.454 122.820 -0.009 0.000 2.546 46 A HA 0.556 4.875 4.320 -0.001 0.000 0.243 46 A C 0.617 178.086 177.584 -0.192 0.000 1.063 46 A CA 1.717 53.677 52.037 -0.129 0.000 0.757 46 A CB 0.149 19.140 19.000 -0.014 0.000 0.991 46 A HN 0.894 nan 8.150 nan 0.000 0.503 47 T N 2.286 116.500 114.554 -0.567 0.000 2.863 47 T HA 0.690 5.039 4.350 -0.001 0.000 0.285 47 T C -0.941 173.230 174.700 -0.881 0.000 1.009 47 T CA 0.025 61.849 62.100 -0.460 0.000 0.989 47 T CB 0.670 69.379 68.868 -0.264 0.000 1.004 47 T HN 0.392 nan 8.240 nan 0.000 0.455 48 F N 1.419 121.382 119.950 0.022 0.000 2.588 48 F HA 0.521 5.048 4.527 -0.001 0.000 0.310 48 F C -0.008 175.818 175.800 0.043 0.000 1.082 48 F CA -1.125 56.904 58.000 0.049 0.000 0.929 48 F CB 2.103 41.161 39.000 0.096 0.000 1.254 48 F HN 0.496 nan 8.300 nan 0.000 0.455 49 Q N 0.434 120.380 119.800 0.244 0.000 2.348 49 Q HA 0.830 5.169 4.340 -0.001 0.000 0.271 49 Q C -1.828 174.276 176.000 0.174 0.000 1.067 49 Q CA -1.143 54.750 55.803 0.150 0.000 0.839 49 Q CB 2.521 31.321 28.738 0.103 0.000 1.354 49 Q HN 0.436 nan 8.270 nan 0.000 0.447 50 V N 2.199 122.182 119.914 0.116 0.000 2.364 50 V HA 0.177 4.296 4.120 -0.001 0.000 0.272 50 V C 0.025 176.174 176.094 0.092 0.000 1.036 50 V CA -0.506 61.862 62.300 0.115 0.000 0.880 50 V CB 0.752 32.626 31.823 0.084 0.000 0.991 50 V HN 0.773 nan 8.190 nan 0.000 0.460 51 E N 2.606 122.883 120.200 0.128 0.000 2.404 51 E HA 0.184 4.534 4.350 -0.001 0.000 0.261 51 E C -0.326 176.323 176.600 0.083 0.000 1.074 51 E CA -0.427 56.044 56.400 0.118 0.000 0.917 51 E CB 1.171 30.978 29.700 0.178 0.000 0.965 51 E HN 0.479 nan 8.360 nan 0.000 0.433 52 V N 4.227 124.184 119.914 0.071 0.000 2.694 52 V HA -0.025 4.095 4.120 -0.001 0.000 0.306 52 V C -1.970 174.183 176.094 0.099 0.000 1.054 52 V CA -0.897 61.435 62.300 0.054 0.000 1.161 52 V CB -0.049 31.798 31.823 0.040 0.000 0.916 52 V HN 0.608 nan 8.190 nan 0.000 0.490 53 P HA 0.438 nan 4.420 nan 0.000 0.269 53 P C 0.195 177.590 177.300 0.159 0.000 1.209 53 P CA 0.446 63.585 63.100 0.065 0.000 0.776 53 P CB 0.738 32.424 31.700 -0.024 0.000 0.876 54 G N -0.270 108.682 108.800 0.253 0.000 2.495 54 G HA2 0.317 4.277 3.960 -0.001 0.000 0.294 54 G HA3 0.317 4.277 3.960 -0.001 0.000 0.294 54 G C 0.476 175.398 174.900 0.038 0.000 1.397 54 G CA -0.271 44.887 45.100 0.098 0.000 0.790 54 G HN 0.302 nan 8.290 nan 0.000 0.486 55 S N -0.180 115.503 115.700 -0.029 0.000 2.474 55 S HA -0.139 4.330 4.470 -0.001 0.000 0.235 55 S C 1.928 176.468 174.600 -0.100 0.000 0.997 55 S CA 1.612 59.786 58.200 -0.042 0.000 0.949 55 S CB -0.087 63.090 63.200 -0.038 0.000 0.766 55 S HN 0.769 nan 8.310 nan 0.000 0.517 56 Q N 1.466 121.134 119.800 -0.218 0.000 2.436 56 Q HA -0.031 4.309 4.340 -0.001 0.000 0.209 56 Q C -0.432 175.361 176.000 -0.345 0.000 0.965 56 Q CA 0.879 56.490 55.803 -0.320 0.000 0.910 56 Q CB -0.721 27.733 28.738 -0.473 0.000 0.980 56 Q HN 0.725 nan 8.270 nan 0.000 0.491 57 H N 1.431 120.454 119.070 -0.079 0.000 2.489 57 H HA 0.422 4.977 4.556 -0.002 0.000 0.322 57 H C 0.322 175.638 175.328 -0.020 0.000 1.091 57 H CA -0.749 55.266 56.048 -0.055 0.000 1.291 57 H CB 1.197 30.932 29.762 -0.044 0.000 1.436 57 H HN 0.262 nan 8.280 nan 0.000 0.480 58 I N -0.925 119.718 120.570 0.122 0.000 2.834 58 I HA 0.196 4.365 4.170 -0.001 0.000 0.305 58 I C 0.864 177.029 176.117 0.079 0.000 1.008 58 I CA -0.535 60.814 61.300 0.082 0.000 1.273 58 I CB 1.053 39.098 38.000 0.074 0.000 1.432 58 I HN 0.519 nan 8.210 nan 0.000 0.557 59 D N 1.472 121.905 120.400 0.055 0.000 2.149 59 D HA -0.204 4.435 4.640 -0.001 0.000 0.198 59 D C 2.131 178.454 176.300 0.039 0.000 0.990 59 D CA 2.123 56.148 54.000 0.042 0.000 0.839 59 D CB 0.151 40.970 40.800 0.032 0.000 0.948 59 D HN 0.770 nan 8.370 nan 0.000 0.460 60 S N -0.657 115.070 115.700 0.045 0.000 2.442 60 S HA -0.200 4.270 4.470 -0.001 0.000 0.236 60 S C 1.804 176.429 174.600 0.042 0.000 1.007 60 S CA 0.694 58.919 58.200 0.043 0.000 0.965 60 S CB -0.429 62.801 63.200 0.051 0.000 0.773 60 S HN 0.385 nan 8.310 nan 0.000 0.504 61 Q N 0.528 120.358 119.800 0.050 0.000 2.311 61 Q HA 0.072 4.412 4.340 -0.001 0.000 0.203 61 Q C 1.786 177.769 176.000 -0.028 0.000 0.954 61 Q CA 0.561 56.383 55.803 0.031 0.000 0.885 61 Q CB -0.033 28.745 28.738 0.067 0.000 0.963 61 Q HN 0.387 nan 8.270 nan 0.000 0.471 62 K N 1.330 121.716 120.400 -0.023 0.000 2.026 62 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 62 K C 1.782 178.363 176.600 -0.032 0.000 1.048 62 K CA 1.235 57.493 56.287 -0.047 0.000 0.929 62 K CB -0.160 32.328 32.500 -0.020 0.000 0.713 62 K HN 0.160 nan 8.250 nan 0.000 0.439 63 K N 0.490 120.885 120.400 -0.009 0.000 2.097 63 K HA -0.049 4.271 4.320 -0.001 0.000 0.206 63 K C 2.128 178.727 176.600 -0.001 0.000 1.049 63 K CA 1.195 57.481 56.287 -0.002 0.000 0.933 63 K CB -0.106 32.398 32.500 0.006 0.000 0.717 63 K HN 0.127 nan 8.250 nan 0.000 0.442 64 A N 1.108 123.928 122.820 0.001 0.000 1.968 64 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 64 A C 2.027 179.611 177.584 0.000 0.000 1.169 64 A CA 0.954 52.996 52.037 0.008 0.000 0.638 64 A CB -0.411 18.602 19.000 0.023 0.000 0.812 64 A HN 0.150 nan 8.150 nan 0.000 0.446 65 I N -0.168 120.384 120.570 -0.030 0.000 2.179 65 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 65 I C 2.399 178.509 176.117 -0.011 0.000 1.088 65 I CA 1.231 62.505 61.300 -0.043 0.000 1.357 65 I CB -0.260 37.659 38.000 -0.134 0.000 1.051 65 I HN 0.270 nan 8.210 nan 0.000 0.409 66 E N 0.538 120.731 120.200 -0.011 0.000 2.077 66 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 66 E C 2.147 178.757 176.600 0.017 0.000 0.989 66 E CA 1.055 57.459 56.400 0.006 0.000 0.800 66 E CB -0.465 29.236 29.700 0.002 0.000 0.746 66 E HN 0.446 nan 8.360 nan 0.000 0.452 67 R N 0.272 120.780 120.500 0.013 0.000 2.081 67 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 67 R C 2.332 178.647 176.300 0.026 0.000 1.131 67 R CA 1.698 57.808 56.100 0.017 0.000 0.960 67 R CB -0.213 30.095 30.300 0.014 0.000 0.856 67 R HN 0.074 nan 8.270 nan 0.000 0.436 68 M N 1.266 120.885 119.600 0.031 0.000 2.108 68 M HA -0.143 4.337 4.480 -0.001 0.000 0.261 68 M C 1.650 177.992 176.300 0.070 0.000 1.066 68 M CA 1.863 57.191 55.300 0.047 0.000 1.107 68 M CB -0.017 32.614 32.600 0.051 0.000 1.356 68 M HN 0.030 nan 8.290 nan 0.000 0.406 69 K N -0.229 120.217 120.400 0.076 0.000 2.097 69 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 69 K C 1.600 178.258 176.600 0.096 0.000 1.049 69 K CA 1.457 57.820 56.287 0.126 0.000 0.933 69 K CB -0.373 32.197 32.500 0.118 0.000 0.717 69 K HN 0.381 nan 8.250 nan 0.000 0.442 70 D N 0.281 120.709 120.400 0.046 0.000 2.104 70 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 70 D C 1.875 178.171 176.300 -0.008 0.000 0.994 70 D CA 1.419 55.424 54.000 0.008 0.000 0.830 70 D CB -0.492 40.312 40.800 0.006 0.000 0.959 70 D HN 0.119 nan 8.370 nan 0.000 0.452 71 T N 1.080 115.643 114.554 0.014 0.000 2.746 71 T HA -0.047 4.303 4.350 -0.001 0.000 0.267 71 T C 2.202 176.912 174.700 0.016 0.000 1.039 71 T CA 0.525 62.633 62.100 0.013 0.000 1.142 71 T CB -0.249 68.634 68.868 0.025 0.000 0.866 71 T HN 0.116 nan 8.240 nan 0.000 0.444 72 L N 0.476 121.730 121.223 0.052 0.000 2.093 72 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 72 L C 2.852 179.684 176.870 -0.064 0.000 1.085 72 L CA 1.255 56.147 54.840 0.086 0.000 0.755 72 L CB -0.501 41.693 42.059 0.225 0.000 0.904 72 L HN 0.179 nan 8.230 nan 0.000 0.435 73 R N 0.451 120.784 120.500 -0.278 0.000 2.073 73 R HA -0.205 4.134 4.340 -0.001 0.000 0.234 73 R C 2.307 178.466 176.300 -0.235 0.000 1.134 73 R CA 1.732 57.461 56.100 -0.620 0.000 0.952 73 R CB -0.244 29.710 30.300 -0.577 0.000 0.850 73 R HN 0.182 nan 8.270 nan 0.000 0.433 74 I N 1.027 121.520 120.570 -0.127 0.000 2.353 74 I HA -0.071 4.098 4.170 -0.001 0.000 0.248 74 I C 2.074 178.160 176.117 -0.051 0.000 1.119 74 I CA 1.314 62.569 61.300 -0.076 0.000 1.417 74 I CB -0.292 37.676 38.000 -0.053 0.000 1.078 74 I HN 0.294 nan 8.210 nan 0.000 0.421 75 A N -0.142 122.665 122.820 -0.021 0.000 1.883 75 A HA -0.324 3.995 4.320 -0.001 0.000 0.217 75 A C 2.398 179.983 177.584 0.001 0.000 1.186 75 A CA 2.197 54.238 52.037 0.005 0.000 0.624 75 A CB -1.431 17.596 19.000 0.046 0.000 0.822 75 A HN 0.608 nan 8.150 nan 0.000 0.444 76 Y N 0.512 120.755 120.300 -0.095 0.000 2.097 76 Y HA -0.181 4.368 4.550 -0.001 0.000 0.282 76 Y C 1.946 177.790 175.900 -0.094 0.000 1.152 76 Y CA 2.044 60.087 58.100 -0.095 0.000 1.136 76 Y CB -0.413 37.968 38.460 -0.131 0.000 0.975 76 Y HN 0.206 nan 8.280 nan 0.000 0.498 77 L N -0.321 120.764 121.223 -0.231 0.000 2.201 77 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 77 L C 2.255 178.984 176.870 -0.236 0.000 1.105 77 L CA 1.742 56.415 54.840 -0.279 0.000 0.775 77 L CB -0.803 41.191 42.059 -0.108 0.000 0.913 77 L HN 0.415 nan 8.230 nan 0.000 0.440 78 T N -4.604 109.852 114.554 -0.164 0.000 3.107 78 T HA 0.056 4.405 4.350 -0.001 0.000 0.249 78 T C 0.683 175.312 174.700 -0.117 0.000 1.096 78 T CA -0.154 61.877 62.100 -0.116 0.000 1.012 78 T CB -0.018 68.809 68.868 -0.069 0.000 0.977 78 T HN 0.370 nan 8.240 nan 0.000 0.527 79 E N 0.275 120.377 120.200 -0.162 0.000 2.637 79 E HA -0.177 4.172 4.350 -0.001 0.000 0.265 79 E C 0.231 176.809 176.600 -0.037 0.000 1.073 79 E CA 0.121 56.451 56.400 -0.116 0.000 0.778 79 E CB -2.073 27.563 29.700 -0.107 0.000 1.362 79 E HN 0.848 nan 8.360 nan 0.000 0.413 80 A N 1.573 124.380 122.820 -0.021 0.000 2.488 80 A HA 0.155 4.474 4.320 -0.001 0.000 0.249 80 A C 0.547 178.161 177.584 0.051 0.000 1.083 80 A CA 0.108 52.152 52.037 0.011 0.000 0.768 80 A CB 0.488 19.494 19.000 0.010 0.000 1.017 80 A HN 0.214 nan 8.150 nan 0.000 0.496 81 K N 2.804 123.235 120.400 0.051 0.000 2.416 81 K HA 0.273 4.592 4.320 -0.001 0.000 0.283 81 K C -0.719 175.930 176.600 0.081 0.000 1.037 81 K CA -0.147 56.186 56.287 0.076 0.000 0.995 81 K CB 0.262 32.793 32.500 0.052 0.000 0.938 81 K HN 0.434 nan 8.250 nan 0.000 0.475 82 V N 5.241 125.234 119.914 0.131 0.000 2.432 82 V HA 0.012 4.131 4.120 -0.001 0.000 0.271 82 V C 1.429 177.536 176.094 0.022 0.000 1.046 82 V CA -0.074 62.289 62.300 0.104 0.000 0.945 82 V CB 1.146 33.101 31.823 0.220 0.000 0.992 82 V HN 0.950 nan 8.190 nan 0.000 0.471 83 E N 4.542 124.739 120.200 -0.005 0.000 2.022 83 E HA 0.044 4.393 4.350 -0.001 0.000 0.190 83 E C 0.299 176.859 176.600 -0.068 0.000 0.973 83 E CA 0.801 57.183 56.400 -0.030 0.000 0.816 83 E CB 0.405 30.093 29.700 -0.021 0.000 0.781 83 E HN 0.652 nan 8.360 nan 0.000 0.456 84 K N 0.017 120.375 120.400 -0.071 0.000 2.435 84 K HA 0.504 4.823 4.320 -0.001 0.000 0.251 84 K C -1.161 175.370 176.600 -0.116 0.000 0.954 84 K CA -0.577 55.654 56.287 -0.093 0.000 0.820 84 K CB 2.325 34.783 32.500 -0.070 0.000 1.292 84 K HN 0.018 nan 8.250 nan 0.000 0.436 85 L N 1.187 122.319 121.223 -0.153 0.000 2.346 85 L HA 0.480 4.819 4.340 -0.001 0.000 0.276 85 L C -0.723 176.074 176.870 -0.120 0.000 1.006 85 L CA -1.057 53.673 54.840 -0.182 0.000 0.817 85 L CB 1.907 43.734 42.059 -0.387 0.000 1.272 85 L HN 0.679 nan 8.230 nan 0.000 0.421 86 c N 4.994 123.507 118.600 -0.145 0.000 2.307 86 c HA 0.778 5.347 4.570 -0.001 0.000 0.340 86 c C 0.108 174.058 174.090 -0.234 0.000 1.275 86 c CA -0.401 55.817 56.329 -0.185 0.000 1.811 86 c CB 0.020 42.385 42.510 -0.242 0.000 2.372 86 c HN 0.622 nan 8.230 nan 0.000 0.531 87 V N 4.415 124.229 119.914 -0.167 0.000 2.962 87 V HA 0.692 4.812 4.120 -0.001 0.000 0.313 87 V C -0.899 175.082 176.094 -0.187 0.000 1.099 87 V CA -0.895 61.355 62.300 -0.084 0.000 0.971 87 V CB 1.692 33.671 31.823 0.260 0.000 1.028 87 V HN 0.920 nan 8.190 nan 0.000 0.430 88 W N 3.456 124.774 121.300 0.031 0.000 2.335 88 W HA 0.346 5.004 4.660 -0.003 0.000 0.306 88 W C 0.461 176.911 176.519 -0.114 0.000 1.216 88 W CA -0.122 57.213 57.345 -0.018 0.000 1.237 88 W CB 1.331 30.794 29.460 0.005 0.000 1.243 88 W HN 1.018 nan 8.180 nan 0.000 0.493 89 N N 1.156 119.832 118.700 -0.039 0.000 2.268 89 N HA -0.144 4.595 4.740 -0.001 0.000 0.204 89 N C 0.446 175.902 175.510 -0.089 0.000 1.124 89 N CA 0.052 52.848 53.050 -0.424 0.000 0.838 89 N CB -0.473 37.730 38.487 -0.474 0.000 0.994 89 N HN 0.264 nan 8.380 nan 0.000 0.489 90 N N 0.215 118.949 118.700 0.057 0.000 2.314 90 N HA 0.014 4.753 4.740 -0.001 0.000 0.200 90 N C -0.485 175.073 175.510 0.080 0.000 1.135 90 N CA 0.123 53.215 53.050 0.070 0.000 0.835 90 N CB 0.301 38.826 38.487 0.064 0.000 0.989 90 N HN 0.004 nan 8.380 nan 0.000 0.478 91 K N -0.050 120.425 120.400 0.124 0.000 2.385 91 K HA 0.462 4.782 4.320 -0.001 0.000 0.248 91 K C -0.851 175.869 176.600 0.199 0.000 0.955 91 K CA -0.417 55.950 56.287 0.132 0.000 0.816 91 K CB 1.943 34.523 32.500 0.133 0.000 1.250 91 K HN -0.106 nan 8.250 nan 0.000 0.434 92 T N 2.977 117.611 114.554 0.132 0.000 2.840 92 T HA 0.401 4.750 4.350 -0.001 0.000 0.287 92 T C -2.403 172.330 174.700 0.054 0.000 0.991 92 T CA -1.324 60.837 62.100 0.103 0.000 0.964 92 T CB 1.578 70.483 68.868 0.061 0.000 0.954 92 T HN 0.257 nan 8.240 nan 0.000 0.438 93 P HA 0.118 nan 4.420 nan 0.000 0.269 93 P C 0.014 177.416 177.300 0.170 0.000 1.217 93 P CA -0.300 62.799 63.100 -0.001 0.000 0.783 93 P CB 0.249 31.913 31.700 -0.061 0.000 0.898 94 H N -0.279 118.822 119.070 0.052 0.000 3.038 94 H HA 0.198 4.753 4.556 -0.000 0.000 0.338 94 H C 0.310 175.813 175.328 0.292 0.000 1.041 94 H CA -0.571 55.602 56.048 0.209 0.000 1.394 94 H CB 0.426 30.366 29.762 0.296 0.000 1.357 94 H HN 0.449 nan 8.280 nan 0.000 0.600 95 A N 4.878 127.957 122.820 0.432 0.000 2.260 95 A HA 0.304 4.623 4.320 -0.001 0.000 0.308 95 A C 0.200 178.036 177.584 0.420 0.000 1.254 95 A CA -0.649 51.637 52.037 0.415 0.000 0.874 95 A CB 0.107 19.364 19.000 0.429 0.000 1.153 95 A HN 0.647 nan 8.150 nan 0.000 0.527 96 I N 2.545 123.300 120.570 0.308 0.000 2.533 96 I HA 0.150 4.320 4.170 -0.001 0.000 0.284 96 I C 1.331 177.522 176.117 0.124 0.000 1.109 96 I CA 0.155 61.544 61.300 0.148 0.000 1.412 96 I CB 1.446 39.512 38.000 0.109 0.000 1.396 96 I HN 0.792 nan 8.210 nan 0.000 0.543 97 A N 5.420 128.107 122.820 -0.222 0.000 2.035 97 A HA 0.696 5.015 4.320 -0.001 0.000 0.208 97 A C 0.820 178.258 177.584 -0.243 0.000 1.206 97 A CA 0.743 52.505 52.037 -0.458 0.000 0.773 97 A CB 0.268 18.478 19.000 -1.317 0.000 0.878 97 A HN 0.761 nan 8.150 nan 0.000 0.469 98 A N -1.115 121.585 122.820 -0.199 0.000 2.612 98 A HA 0.682 5.002 4.320 -0.001 0.000 0.293 98 A C -1.345 176.184 177.584 -0.092 0.000 1.075 98 A CA -0.255 51.710 52.037 -0.120 0.000 0.680 98 A CB 0.675 19.596 19.000 -0.131 0.000 1.279 98 A HN 0.676 nan 8.150 nan 0.000 0.411 99 I N 0.918 121.456 120.570 -0.054 0.000 2.647 99 I HA 0.689 4.858 4.170 -0.001 0.000 0.295 99 I C -0.356 175.744 176.117 -0.029 0.000 1.078 99 I CA -0.344 60.932 61.300 -0.040 0.000 1.048 99 I CB 2.287 40.283 38.000 -0.006 0.000 1.239 99 I HN 0.886 nan 8.210 nan 0.000 0.421 100 S N 7.150 122.832 115.700 -0.029 0.000 2.513 100 S HA 0.728 5.197 4.470 -0.001 0.000 0.299 100 S C -0.830 173.767 174.600 -0.005 0.000 1.087 100 S CA -0.883 57.306 58.200 -0.018 0.000 1.012 100 S CB 1.841 65.026 63.200 -0.025 0.000 1.044 100 S HN 0.614 nan 8.310 nan 0.000 0.485 101 M N 2.424 122.026 119.600 0.003 0.000 2.321 101 M HA 0.767 5.246 4.480 -0.001 0.000 0.315 101 M C -0.550 175.754 176.300 0.006 0.000 1.052 101 M CA -0.487 54.821 55.300 0.013 0.000 0.936 101 M CB 2.203 34.814 32.600 0.019 0.000 1.639 101 M HN 1.019 nan 8.290 nan 0.000 0.433 102 A N 2.961 125.786 122.820 0.008 0.000 2.604 102 A HA 0.535 4.854 4.320 -0.001 0.000 0.295 102 A C -1.486 176.103 177.584 0.008 0.000 1.067 102 A CA -0.842 51.197 52.037 0.004 0.000 0.683 102 A CB 1.465 20.464 19.000 -0.001 0.000 1.281 102 A HN 0.917 nan 8.150 nan 0.000 0.407 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.490 38.487 0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667