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 1llr_1_F 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 0.000 174.709 174.700 0.016 0.000 1.109 1 T CA 0.000 62.111 62.100 0.018 0.000 1.349 1 T CB 0.000 68.880 68.868 0.020 0.000 0.612 2 P HA 0.320 nan 4.420 nan 0.000 0.269 2 P C 0.343 177.651 177.300 0.012 0.000 1.209 2 P CA -0.231 62.879 63.100 0.018 0.000 0.776 2 P CB 0.612 32.330 31.700 0.029 0.000 0.876 3 Q N 0.840 120.644 119.800 0.007 0.000 2.354 3 Q HA 0.043 4.383 4.340 0.000 0.000 0.203 3 Q C 0.283 176.283 176.000 0.001 0.000 0.933 3 Q CA 0.913 56.718 55.803 0.003 0.000 0.901 3 Q CB -0.120 28.618 28.738 0.001 0.000 1.007 3 Q HN 0.763 nan 8.270 nan 0.000 0.495 4 N N -2.202 116.498 118.700 -0.000 0.000 2.927 4 N HA 0.122 4.862 4.740 0.000 0.000 0.248 4 N C 0.003 175.508 175.510 -0.009 0.000 1.443 4 N CA -0.597 52.449 53.050 -0.006 0.000 0.870 4 N CB 0.134 38.616 38.487 -0.010 0.000 1.444 4 N HN -0.114 nan 8.380 nan 0.000 0.519 5 I N -0.440 120.118 120.570 -0.020 0.000 2.454 5 I HA -0.199 3.971 4.170 0.000 0.000 0.254 5 I C 0.943 177.038 176.117 -0.037 0.000 1.156 5 I CA 1.488 62.768 61.300 -0.033 0.000 1.433 5 I CB -0.084 37.888 38.000 -0.047 0.000 1.082 5 I HN 0.714 nan 8.210 nan 0.000 0.432 6 T N 0.486 115.021 114.554 -0.032 0.000 2.737 6 T HA -0.148 4.202 4.350 0.000 0.000 0.265 6 T C 1.423 176.112 174.700 -0.019 0.000 1.038 6 T CA 1.612 63.692 62.100 -0.033 0.000 1.144 6 T CB -0.262 68.587 68.868 -0.031 0.000 0.866 6 T HN 0.380 nan 8.240 nan 0.000 0.434 7 D N 0.955 121.349 120.400 -0.009 0.000 2.144 7 D HA 0.002 4.642 4.640 0.000 0.000 0.200 7 D C 2.018 178.330 176.300 0.020 0.000 0.978 7 D CA 0.444 54.445 54.000 0.001 0.000 0.833 7 D CB -0.398 40.402 40.800 0.000 0.000 0.961 7 D HN 0.260 nan 8.370 nan 0.000 0.470 8 L N -0.027 121.213 121.223 0.029 0.000 2.056 8 L HA -0.137 4.203 4.340 0.000 0.000 0.207 8 L C 2.406 179.354 176.870 0.131 0.000 1.078 8 L CA 1.144 56.032 54.840 0.080 0.000 0.749 8 L CB -0.195 41.896 42.059 0.053 0.000 0.901 8 L HN 0.085 nan 8.230 nan 0.000 0.433 9 c N 0.048 118.669 118.600 0.034 0.000 2.425 9 c HA -0.106 4.464 4.570 0.000 0.000 0.277 9 c C 2.999 177.129 174.090 0.067 0.000 1.280 9 c CA 0.817 57.148 56.329 0.004 0.000 1.744 9 c CB -1.048 41.400 42.510 -0.105 0.000 1.989 9 c HN 0.682 nan 8.230 nan 0.000 0.491 10 A N -0.280 122.562 122.820 0.037 0.000 2.121 10 A HA -0.126 4.194 4.320 0.000 0.000 0.218 10 A C 1.927 179.524 177.584 0.022 0.000 1.154 10 A CA 1.339 53.389 52.037 0.021 0.000 0.679 10 A CB -0.560 18.440 19.000 -0.000 0.000 0.795 10 A HN 0.797 nan 8.150 nan 0.000 0.458 11 E N -1.799 118.413 120.200 0.020 0.000 2.418 11 E HA -0.036 4.314 4.350 0.000 0.000 0.197 11 E C -0.704 175.710 176.600 -0.311 0.000 1.026 11 E CA 0.297 56.610 56.400 -0.145 0.000 0.862 11 E CB -0.007 29.552 29.700 -0.234 0.000 0.799 11 E HN 0.763 nan 8.360 nan 0.000 0.518 12 Y N -0.804 119.523 120.300 0.044 0.000 2.468 12 Y HA 0.270 4.820 4.550 0.000 0.000 0.342 12 Y C 0.189 176.177 175.900 0.147 0.000 1.021 12 Y CA -1.132 57.038 58.100 0.117 0.000 1.079 12 Y CB 1.125 39.645 38.460 0.101 0.000 1.226 12 Y HN -0.082 nan 8.280 nan 0.000 0.460 13 H N 1.335 120.542 119.070 0.227 0.000 2.607 13 H HA 0.228 4.784 4.556 0.000 0.000 0.367 13 H C -0.074 175.392 175.328 0.230 0.000 1.181 13 H CA 0.282 56.431 56.048 0.168 0.000 1.402 13 H CB 0.371 30.213 29.762 0.134 0.000 1.474 13 H HN 0.734 nan 8.280 nan 0.000 0.596 14 N N -0.074 118.489 118.700 -0.229 0.000 2.776 14 N HA -0.203 4.537 4.740 0.000 0.000 0.249 14 N C -1.090 174.438 175.510 0.029 0.000 1.111 14 N CA 0.786 53.787 53.050 -0.081 0.000 0.711 14 N CB -1.060 37.492 38.487 0.109 0.000 1.065 14 N HN 0.780 nan 8.380 nan 0.000 0.556 15 T N -2.442 112.070 114.554 -0.070 0.000 2.930 15 T HA 0.677 5.027 4.350 0.000 0.000 0.290 15 T C -0.501 174.104 174.700 -0.158 0.000 1.052 15 T CA -0.846 61.151 62.100 -0.173 0.000 1.017 15 T CB 2.753 71.457 68.868 -0.273 0.000 1.137 15 T HN 0.296 nan 8.240 nan 0.000 0.511 16 Q N 0.291 119.983 119.800 -0.180 0.000 2.511 16 Q HA 0.654 4.994 4.340 0.000 0.000 0.289 16 Q C -1.540 174.350 176.000 -0.183 0.000 1.021 16 Q CA -1.262 54.434 55.803 -0.180 0.000 0.785 16 Q CB 1.556 30.162 28.738 -0.220 0.000 1.472 16 Q HN 0.548 nan 8.270 nan 0.000 0.411 17 I N 1.954 122.415 120.570 -0.183 0.000 2.385 17 I HA 0.318 4.488 4.170 0.000 0.000 0.294 17 I C -0.657 175.321 176.117 -0.232 0.000 0.988 17 I CA -0.479 60.729 61.300 -0.153 0.000 1.265 17 I CB 0.921 38.856 38.000 -0.109 0.000 1.388 17 I HN 0.702 nan 8.210 nan 0.000 0.480 18 H N 2.957 121.981 119.070 -0.077 0.000 2.481 18 H HA 0.394 4.950 4.556 0.000 0.000 0.333 18 H C -0.336 174.915 175.328 -0.129 0.000 1.066 18 H CA -0.354 55.654 56.048 -0.067 0.000 1.209 18 H CB 1.258 31.000 29.762 -0.033 0.000 1.445 18 H HN 0.382 nan 8.280 nan 0.000 0.488 19 T N 5.185 119.738 114.554 -0.002 0.000 2.743 19 T HA 0.141 4.491 4.350 0.000 0.000 0.292 19 T C 0.686 175.337 174.700 -0.083 0.000 0.972 19 T CA -0.615 61.453 62.100 -0.053 0.000 0.967 19 T CB 0.768 69.612 68.868 -0.040 0.000 0.926 19 T HN 0.309 nan 8.240 nan 0.000 0.459 20 L N 2.021 123.145 121.223 -0.164 0.000 2.362 20 L HA 0.291 4.631 4.340 0.000 0.000 0.204 20 L C 1.029 177.831 176.870 -0.113 0.000 1.060 20 L CA 0.583 55.279 54.840 -0.241 0.000 0.827 20 L CB -1.063 40.630 42.059 -0.610 0.000 1.027 20 L HN 0.656 nan 8.230 nan 0.000 0.474 21 N N 2.377 121.036 118.700 -0.067 0.000 2.686 21 N HA -0.221 4.519 4.740 0.000 0.000 0.261 21 N C -0.381 175.150 175.510 0.036 0.000 1.001 21 N CA 1.030 54.076 53.050 -0.007 0.000 0.764 21 N CB -0.777 37.706 38.487 -0.006 0.000 0.898 21 N HN 0.450 nan 8.380 nan 0.000 0.544 22 D N -0.530 119.924 120.400 0.089 0.000 2.648 22 D HA 0.211 4.851 4.640 0.000 0.000 0.244 22 D C -0.705 175.781 176.300 0.310 0.000 1.244 22 D CA -0.675 53.437 54.000 0.186 0.000 0.772 22 D CB 1.104 42.047 40.800 0.239 0.000 1.379 22 D HN 0.209 nan 8.370 nan 0.000 0.428 23 K N 1.221 121.770 120.400 0.248 0.000 2.219 23 K HA 0.426 4.746 4.320 0.000 0.000 0.258 23 K C 0.146 176.886 176.600 0.233 0.000 1.008 23 K CA -0.517 55.897 56.287 0.212 0.000 0.928 23 K CB 0.768 33.323 32.500 0.092 0.000 0.983 23 K HN 0.374 nan 8.250 nan 0.000 0.484 24 I N 2.460 123.072 120.570 0.070 0.000 2.556 24 I HA -0.051 4.119 4.170 0.000 0.000 0.284 24 I C 0.870 177.032 176.117 0.075 0.000 1.114 24 I CA -0.167 61.012 61.300 -0.202 0.000 1.418 24 I CB 0.273 38.249 38.000 -0.041 0.000 1.394 24 I HN 0.692 nan 8.210 nan 0.000 0.552 25 F N 5.401 125.270 119.950 -0.135 0.000 2.270 25 F HA 0.013 4.540 4.527 0.000 0.000 0.295 25 F C 1.196 177.066 175.800 0.117 0.000 1.087 25 F CA 0.472 58.499 58.000 0.046 0.000 1.365 25 F CB 0.340 39.344 39.000 0.008 0.000 1.056 25 F HN 0.518 nan 8.300 nan 0.000 0.506 26 S N -1.332 114.347 115.700 -0.036 0.000 2.541 26 S HA 0.412 4.882 4.470 0.000 0.000 0.271 26 S C -1.614 172.776 174.600 -0.349 0.000 1.133 26 S CA -0.613 57.421 58.200 -0.276 0.000 0.876 26 S CB 1.566 64.683 63.200 -0.138 0.000 1.105 26 S HN 0.217 nan 8.310 nan 0.000 0.470 27 Y N 1.245 121.098 120.300 -0.746 0.000 2.361 27 Y HA 0.661 5.211 4.550 0.000 0.000 0.337 27 Y C -0.904 174.787 175.900 -0.348 0.000 0.965 27 Y CA -0.108 57.659 58.100 -0.556 0.000 1.091 27 Y CB 2.156 40.161 38.460 -0.758 0.000 1.182 27 Y HN 0.891 nan 8.280 nan 0.000 0.450 28 T N 6.453 120.535 114.554 -0.787 0.000 2.861 28 T HA 0.454 4.804 4.350 0.000 0.000 0.287 28 T C -1.402 172.900 174.700 -0.663 0.000 1.003 28 T CA -0.882 60.902 62.100 -0.527 0.000 0.977 28 T CB 1.509 70.198 68.868 -0.299 0.000 0.996 28 T HN 0.722 nan 8.240 nan 0.000 0.448 29 E N 0.476 120.465 120.200 -0.353 0.000 2.356 29 E HA 0.707 5.057 4.350 0.000 0.000 0.275 29 E C -1.373 175.171 176.600 -0.094 0.000 0.904 29 E CA -0.933 55.341 56.400 -0.211 0.000 0.757 29 E CB 2.072 31.721 29.700 -0.085 0.000 1.232 29 E HN 0.428 nan 8.360 nan 0.000 0.442 30 S N 1.711 117.372 115.700 -0.066 0.000 2.536 30 S HA 0.398 4.868 4.470 0.000 0.000 0.287 30 S C -0.145 174.444 174.600 -0.019 0.000 1.101 30 S CA -0.808 57.368 58.200 -0.040 0.000 0.950 30 S CB 1.023 64.197 63.200 -0.045 0.000 1.056 30 S HN 0.640 nan 8.310 nan 0.000 0.481 31 L N 2.674 123.891 121.223 -0.011 0.000 2.693 31 L HA 0.730 5.071 4.340 0.000 0.000 0.235 31 L C 0.802 177.669 176.870 -0.005 0.000 1.127 31 L CA -0.190 54.647 54.840 -0.004 0.000 0.914 31 L CB -0.550 41.509 42.059 0.000 0.000 1.193 31 L HN 0.570 nan 8.230 nan 0.000 0.502 32 A N 0.863 123.678 122.820 -0.009 0.000 2.483 32 A HA 0.550 4.870 4.320 0.000 0.000 0.238 32 A C 0.931 178.512 177.584 -0.005 0.000 1.070 32 A CA 0.227 52.259 52.037 -0.008 0.000 0.770 32 A CB -0.322 18.671 19.000 -0.011 0.000 1.008 32 A HN 0.422 nan 8.150 nan 0.000 0.497 33 G N 0.218 109.016 108.800 -0.004 0.000 2.343 33 G HA2 0.417 4.377 3.960 0.000 0.000 0.254 33 G HA3 0.417 4.377 3.960 0.000 0.000 0.254 33 G C 0.465 175.365 174.900 -0.001 0.000 1.277 33 G CA 0.160 45.259 45.100 -0.002 0.000 0.909 33 G HN 0.967 nan 8.290 nan 0.000 0.502 34 K N 0.440 120.841 120.400 0.001 0.000 3.512 34 K HA -0.144 4.176 4.320 0.000 0.000 0.309 34 K C 0.696 177.298 176.600 0.002 0.000 1.350 34 K CA 0.999 57.288 56.287 0.003 0.000 0.960 34 K CB -0.572 31.929 32.500 0.002 0.000 1.290 34 K HN 0.462 nan 8.250 nan 0.000 0.454 35 R N 1.003 121.502 120.500 -0.001 0.000 2.698 35 R HA 0.102 4.442 4.340 0.000 0.000 0.422 35 R C -0.961 175.334 176.300 -0.008 0.000 1.073 35 R CA -0.136 55.961 56.100 -0.005 0.000 1.054 35 R CB 0.543 30.837 30.300 -0.011 0.000 1.373 35 R HN 0.183 nan 8.270 nan 0.000 0.593 36 E N 2.470 122.669 120.200 -0.002 0.000 1.791 36 E HA 0.161 4.511 4.350 0.000 0.000 0.263 36 E C 0.586 177.184 176.600 -0.002 0.000 1.213 36 E CA 0.175 56.573 56.400 -0.003 0.000 0.991 36 E CB 0.221 29.921 29.700 0.001 0.000 1.068 36 E HN 0.275 nan 8.360 nan 0.000 0.417 37 M N -0.656 118.935 119.600 -0.014 0.000 2.721 37 M HA 0.851 5.331 4.480 0.000 0.000 0.271 37 M C -1.571 174.697 176.300 -0.054 0.000 1.259 37 M CA -1.244 54.046 55.300 -0.015 0.000 0.835 37 M CB 1.859 34.453 32.600 -0.010 0.000 1.689 37 M HN 0.152 nan 8.290 nan 0.000 0.470 38 A N 1.513 124.297 122.820 -0.059 0.000 2.374 38 A HA 0.944 5.264 4.320 0.000 0.000 0.317 38 A C -1.261 176.239 177.584 -0.139 0.000 1.094 38 A CA -0.822 51.116 52.037 -0.166 0.000 0.765 38 A CB 1.374 20.287 19.000 -0.144 0.000 1.268 38 A HN 0.828 nan 8.150 nan 0.000 0.438 39 I N 2.177 122.599 120.570 -0.246 0.000 2.533 39 I HA 0.484 4.654 4.170 0.000 0.000 0.290 39 I C -0.555 175.454 176.117 -0.181 0.000 1.056 39 I CA -0.473 60.741 61.300 -0.142 0.000 1.057 39 I CB 1.957 39.882 38.000 -0.125 0.000 1.240 39 I HN 0.726 nan 8.210 nan 0.000 0.423 40 I N 2.016 122.565 120.570 -0.035 0.000 2.846 40 I HA 0.860 5.030 4.170 0.000 0.000 0.307 40 I C -0.323 175.796 176.117 0.004 0.000 1.053 40 I CA -0.406 60.874 61.300 -0.033 0.000 1.050 40 I CB 2.391 40.413 38.000 0.036 0.000 1.239 40 I HN 0.602 nan 8.210 nan 0.000 0.439 41 T N 0.335 114.849 114.554 -0.067 0.000 2.906 41 T HA 0.692 5.042 4.350 0.000 0.000 0.295 41 T C -0.937 173.682 174.700 -0.135 0.000 1.075 41 T CA -0.542 61.565 62.100 0.011 0.000 1.005 41 T CB 1.693 70.606 68.868 0.076 0.000 1.136 41 T HN 0.465 nan 8.240 nan 0.000 0.498 42 F N 0.817 120.871 119.950 0.174 0.000 2.523 42 F HA 0.493 5.020 4.527 0.000 0.000 0.329 42 F C 1.772 177.569 175.800 -0.005 0.000 1.061 42 F CA -1.319 56.782 58.000 0.169 0.000 0.967 42 F CB 2.120 41.215 39.000 0.159 0.000 1.218 42 F HN 0.822 nan 8.300 nan 0.000 0.480 43 K N -0.095 120.381 120.400 0.127 0.000 2.360 43 K HA -0.174 4.146 4.320 0.000 0.000 0.201 43 K C 0.749 177.264 176.600 -0.143 0.000 1.046 43 K CA 1.705 57.847 56.287 -0.242 0.000 0.945 43 K CB -0.390 32.045 32.500 -0.107 0.000 0.750 43 K HN 0.618 nan 8.250 nan 0.000 0.464 44 N N 0.439 119.141 118.700 0.004 0.000 2.398 44 N HA 0.024 4.764 4.740 0.000 0.000 0.188 44 N C 1.035 176.524 175.510 -0.035 0.000 1.122 44 N CA 0.774 53.817 53.050 -0.012 0.000 0.866 44 N CB 0.418 38.921 38.487 0.026 0.000 0.970 44 N HN 0.462 nan 8.380 nan 0.000 0.462 45 G N -1.181 107.588 108.800 -0.051 0.000 2.175 45 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 45 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 45 G C 0.233 175.083 174.900 -0.082 0.000 0.982 45 G CA 0.120 45.175 45.100 -0.075 0.000 0.641 45 G HN 0.812 nan 8.290 nan 0.000 0.527 46 A N 0.274 123.075 122.820 -0.031 0.000 2.488 46 A HA 0.622 4.942 4.320 0.000 0.000 0.249 46 A C 0.593 178.006 177.584 -0.285 0.000 1.083 46 A CA 1.456 53.375 52.037 -0.197 0.000 0.768 46 A CB 0.347 19.321 19.000 -0.044 0.000 1.017 46 A HN 0.832 nan 8.150 nan 0.000 0.496 47 T N 2.445 116.585 114.554 -0.690 0.000 2.861 47 T HA 0.669 5.019 4.350 0.000 0.000 0.287 47 T C -1.008 173.135 174.700 -0.928 0.000 1.003 47 T CA 0.047 61.827 62.100 -0.534 0.000 0.977 47 T CB 0.540 69.227 68.868 -0.301 0.000 0.996 47 T HN 0.390 nan 8.240 nan 0.000 0.448 48 F N 1.511 121.479 119.950 0.030 0.000 2.599 48 F HA 0.558 5.085 4.527 0.000 0.000 0.311 48 F C 0.046 175.875 175.800 0.048 0.000 1.076 48 F CA -1.136 56.897 58.000 0.055 0.000 0.937 48 F CB 2.040 41.104 39.000 0.107 0.000 1.282 48 F HN 0.480 nan 8.300 nan 0.000 0.460 49 Q N 0.224 120.171 119.800 0.245 0.000 2.387 49 Q HA 0.815 5.155 4.340 0.000 0.000 0.273 49 Q C -1.846 174.261 176.000 0.179 0.000 1.089 49 Q CA -1.144 54.750 55.803 0.151 0.000 0.824 49 Q CB 2.493 31.295 28.738 0.106 0.000 1.367 49 Q HN 0.432 nan 8.270 nan 0.000 0.443 50 V N 2.304 122.290 119.914 0.120 0.000 2.348 50 V HA 0.159 4.279 4.120 0.000 0.000 0.270 50 V C 0.078 176.230 176.094 0.097 0.000 1.037 50 V CA -0.457 61.914 62.300 0.119 0.000 0.872 50 V CB 0.657 32.533 31.823 0.089 0.000 1.002 50 V HN 0.773 nan 8.190 nan 0.000 0.464 51 E N 2.590 122.869 120.200 0.132 0.000 2.422 51 E HA 0.140 4.490 4.350 0.000 0.000 0.260 51 E C -0.299 176.352 176.600 0.085 0.000 1.108 51 E CA -0.367 56.106 56.400 0.121 0.000 0.943 51 E CB 0.987 30.797 29.700 0.183 0.000 0.961 51 E HN 0.473 nan 8.360 nan 0.000 0.443 52 V N 4.137 124.096 119.914 0.076 0.000 2.599 52 V HA -0.002 4.118 4.120 0.000 0.000 0.300 52 V C -2.002 174.153 176.094 0.101 0.000 1.034 52 V CA -1.060 61.274 62.300 0.057 0.000 1.115 52 V CB 0.050 31.899 31.823 0.043 0.000 0.934 52 V HN 0.600 nan 8.190 nan 0.000 0.485 53 P HA 0.348 nan 4.420 nan 0.000 0.267 53 P C 0.236 177.653 177.300 0.194 0.000 1.205 53 P CA 0.528 63.668 63.100 0.067 0.000 0.765 53 P CB 0.691 32.366 31.700 -0.042 0.000 0.828 54 G N 0.436 109.469 108.800 0.387 0.000 2.782 54 G HA2 0.355 4.315 3.960 0.000 0.000 0.304 54 G HA3 0.355 4.315 3.960 0.000 0.000 0.304 54 G C 0.731 175.666 174.900 0.059 0.000 1.315 54 G CA -0.153 45.024 45.100 0.128 0.000 0.791 54 G HN 0.319 nan 8.290 nan 0.000 0.519 55 S N -0.283 115.402 115.700 -0.024 0.000 2.447 55 S HA -0.159 4.311 4.470 0.000 0.000 0.233 55 S C 1.887 176.420 174.600 -0.111 0.000 1.006 55 S CA 1.803 59.977 58.200 -0.044 0.000 0.957 55 S CB -0.176 62.999 63.200 -0.041 0.000 0.773 55 S HN 0.699 nan 8.310 nan 0.000 0.507 56 Q N 1.196 120.853 119.800 -0.239 0.000 2.472 56 Q HA 0.010 4.350 4.340 0.000 0.000 0.208 56 Q C -0.417 175.353 176.000 -0.385 0.000 0.958 56 Q CA 0.756 56.358 55.803 -0.334 0.000 0.932 56 Q CB -0.751 27.689 28.738 -0.495 0.000 1.007 56 Q HN 0.749 nan 8.270 nan 0.000 0.508 57 H N 1.363 120.386 119.070 -0.079 0.000 2.473 57 H HA 0.439 4.995 4.556 0.000 0.000 0.327 57 H C 0.310 175.625 175.328 -0.021 0.000 1.105 57 H CA -0.813 55.201 56.048 -0.057 0.000 1.280 57 H CB 1.307 31.042 29.762 -0.045 0.000 1.450 57 H HN 0.242 nan 8.280 nan 0.000 0.492 58 I N -0.937 119.710 120.570 0.129 0.000 2.764 58 I HA 0.190 4.360 4.170 0.000 0.000 0.294 58 I C 0.743 176.909 176.117 0.082 0.000 1.045 58 I CA -0.466 60.885 61.300 0.086 0.000 1.340 58 I CB 1.111 39.156 38.000 0.076 0.000 1.436 58 I HN 0.573 nan 8.210 nan 0.000 0.567 59 D N 1.851 122.284 120.400 0.055 0.000 2.133 59 D HA -0.224 4.416 4.640 0.000 0.000 0.195 59 D C 2.174 178.496 176.300 0.037 0.000 0.997 59 D CA 2.329 56.353 54.000 0.041 0.000 0.840 59 D CB 0.189 41.008 40.800 0.031 0.000 0.947 59 D HN 0.806 nan 8.370 nan 0.000 0.452 60 S N -0.581 115.146 115.700 0.044 0.000 2.440 60 S HA -0.232 4.238 4.470 0.000 0.000 0.238 60 S C 1.785 176.409 174.600 0.041 0.000 1.010 60 S CA 0.782 59.008 58.200 0.042 0.000 0.972 60 S CB -0.417 62.814 63.200 0.052 0.000 0.774 60 S HN 0.394 nan 8.310 nan 0.000 0.501 61 Q N 0.449 120.278 119.800 0.049 0.000 2.311 61 Q HA 0.062 4.402 4.340 0.000 0.000 0.203 61 Q C 1.739 177.718 176.000 -0.035 0.000 0.954 61 Q CA 0.565 56.385 55.803 0.028 0.000 0.885 61 Q CB -0.033 28.744 28.738 0.064 0.000 0.963 61 Q HN 0.347 nan 8.270 nan 0.000 0.471 62 K N 1.408 121.791 120.400 -0.029 0.000 2.032 62 K HA -0.128 4.192 4.320 0.000 0.000 0.209 62 K C 1.763 178.341 176.600 -0.036 0.000 1.048 62 K CA 1.324 57.579 56.287 -0.052 0.000 0.927 62 K CB -0.248 32.239 32.500 -0.023 0.000 0.712 62 K HN 0.136 nan 8.250 nan 0.000 0.441 63 K N 0.363 120.756 120.400 -0.012 0.000 2.103 63 K HA -0.062 4.258 4.320 0.000 0.000 0.207 63 K C 2.073 178.671 176.600 -0.003 0.000 1.048 63 K CA 1.248 57.533 56.287 -0.004 0.000 0.930 63 K CB -0.123 32.380 32.500 0.005 0.000 0.716 63 K HN 0.158 nan 8.250 nan 0.000 0.444 64 A N 1.025 123.844 122.820 -0.002 0.000 1.968 64 A HA -0.080 4.240 4.320 0.000 0.000 0.217 64 A C 2.010 179.594 177.584 0.000 0.000 1.169 64 A CA 0.966 53.007 52.037 0.007 0.000 0.638 64 A CB -0.389 18.625 19.000 0.023 0.000 0.812 64 A HN 0.158 nan 8.150 nan 0.000 0.446 65 I N -0.192 120.358 120.570 -0.033 0.000 2.226 65 I HA -0.208 3.962 4.170 0.000 0.000 0.245 65 I C 2.345 178.456 176.117 -0.010 0.000 1.100 65 I CA 1.174 62.448 61.300 -0.043 0.000 1.374 65 I CB -0.265 37.653 38.000 -0.138 0.000 1.057 65 I HN 0.269 nan 8.210 nan 0.000 0.413 66 E N 0.554 120.747 120.200 -0.013 0.000 2.110 66 E HA -0.240 4.111 4.350 0.000 0.000 0.193 66 E C 2.144 178.754 176.600 0.017 0.000 0.988 66 E CA 0.960 57.363 56.400 0.005 0.000 0.804 66 E CB -0.427 29.274 29.700 0.001 0.000 0.745 66 E HN 0.447 nan 8.360 nan 0.000 0.458 67 R N 0.235 120.743 120.500 0.014 0.000 2.096 67 R HA -0.112 4.228 4.340 0.000 0.000 0.235 67 R C 2.275 178.591 176.300 0.028 0.000 1.127 67 R CA 1.452 57.562 56.100 0.018 0.000 0.968 67 R CB -0.146 30.163 30.300 0.015 0.000 0.861 67 R HN 0.066 nan 8.270 nan 0.000 0.440 68 M N 1.050 120.670 119.600 0.034 0.000 2.175 68 M HA -0.084 4.396 4.480 0.000 0.000 0.264 68 M C 1.580 177.925 176.300 0.075 0.000 1.063 68 M CA 1.778 57.108 55.300 0.050 0.000 1.119 68 M CB 0.083 32.716 32.600 0.055 0.000 1.377 68 M HN -0.019 nan 8.290 nan 0.000 0.415 69 K N -0.117 120.331 120.400 0.080 0.000 2.148 69 K HA -0.143 4.177 4.320 0.000 0.000 0.204 69 K C 1.556 178.217 176.600 0.102 0.000 1.050 69 K CA 1.395 57.761 56.287 0.130 0.000 0.942 69 K CB -0.302 32.269 32.500 0.118 0.000 0.724 69 K HN 0.365 nan 8.250 nan 0.000 0.446 70 D N 0.255 120.685 120.400 0.050 0.000 2.104 70 D HA -0.135 4.505 4.640 0.000 0.000 0.194 70 D C 1.868 178.165 176.300 -0.005 0.000 0.994 70 D CA 1.444 55.452 54.000 0.013 0.000 0.830 70 D CB -0.492 40.313 40.800 0.009 0.000 0.959 70 D HN 0.110 nan 8.370 nan 0.000 0.452 71 T N 1.193 115.757 114.554 0.017 0.000 2.684 71 T HA -0.089 4.261 4.350 0.000 0.000 0.267 71 T C 2.214 176.926 174.700 0.019 0.000 1.036 71 T CA 0.650 62.760 62.100 0.016 0.000 1.148 71 T CB -0.322 68.563 68.868 0.028 0.000 0.863 71 T HN 0.121 nan 8.240 nan 0.000 0.436 72 L N 0.477 121.735 121.223 0.059 0.000 2.046 72 L HA -0.072 4.268 4.340 0.000 0.000 0.208 72 L C 2.868 179.698 176.870 -0.066 0.000 1.077 72 L CA 1.306 56.205 54.840 0.097 0.000 0.747 72 L CB -0.558 41.651 42.059 0.249 0.000 0.896 72 L HN 0.191 nan 8.230 nan 0.000 0.432 73 R N 0.583 120.908 120.500 -0.291 0.000 2.080 73 R HA -0.239 4.101 4.340 0.000 0.000 0.236 73 R C 2.310 178.456 176.300 -0.257 0.000 1.137 73 R CA 2.064 57.776 56.100 -0.645 0.000 0.943 73 R CB -0.335 29.631 30.300 -0.557 0.000 0.846 73 R HN 0.217 nan 8.270 nan 0.000 0.431 74 I N 0.884 121.373 120.570 -0.135 0.000 2.353 74 I HA -0.081 4.089 4.170 0.000 0.000 0.248 74 I C 2.118 178.201 176.117 -0.055 0.000 1.119 74 I CA 1.396 62.648 61.300 -0.079 0.000 1.417 74 I CB -0.214 37.754 38.000 -0.055 0.000 1.078 74 I HN 0.312 nan 8.210 nan 0.000 0.421 75 A N -0.138 122.668 122.820 -0.024 0.000 1.908 75 A HA -0.315 4.005 4.320 0.000 0.000 0.218 75 A C 2.371 179.949 177.584 -0.010 0.000 1.181 75 A CA 2.143 54.181 52.037 0.002 0.000 0.627 75 A CB -1.392 17.637 19.000 0.047 0.000 0.818 75 A HN 0.611 nan 8.150 nan 0.000 0.445 76 Y N 0.545 120.786 120.300 -0.099 0.000 2.097 76 Y HA -0.190 4.360 4.550 -0.000 0.000 0.282 76 Y C 1.951 177.791 175.900 -0.100 0.000 1.152 76 Y CA 2.070 60.108 58.100 -0.103 0.000 1.136 76 Y CB -0.439 37.936 38.460 -0.141 0.000 0.975 76 Y HN 0.206 nan 8.280 nan 0.000 0.498 77 L N -0.342 120.743 121.223 -0.230 0.000 2.201 77 L HA -0.147 4.193 4.340 0.000 0.000 0.212 77 L C 2.212 178.941 176.870 -0.235 0.000 1.105 77 L CA 1.726 56.403 54.840 -0.273 0.000 0.775 77 L CB -0.800 41.197 42.059 -0.104 0.000 0.913 77 L HN 0.415 nan 8.230 nan 0.000 0.440 78 T N -4.563 109.890 114.554 -0.168 0.000 3.107 78 T HA 0.063 4.413 4.350 0.000 0.000 0.249 78 T C 0.655 175.282 174.700 -0.122 0.000 1.096 78 T CA -0.204 61.823 62.100 -0.122 0.000 1.012 78 T CB -0.040 68.784 68.868 -0.072 0.000 0.977 78 T HN 0.367 nan 8.240 nan 0.000 0.527 79 E N 0.330 120.425 120.200 -0.175 0.000 2.586 79 E HA -0.179 4.171 4.350 0.000 0.000 0.259 79 E C 0.238 176.809 176.600 -0.048 0.000 1.107 79 E CA 0.114 56.435 56.400 -0.132 0.000 0.754 79 E CB -2.089 27.539 29.700 -0.121 0.000 1.335 79 E HN 0.851 nan 8.360 nan 0.000 0.411 80 A N 1.342 124.145 122.820 -0.029 0.000 2.477 80 A HA 0.256 4.576 4.320 0.000 0.000 0.246 80 A C 0.392 178.005 177.584 0.049 0.000 1.078 80 A CA 0.084 52.125 52.037 0.008 0.000 0.770 80 A CB 0.507 19.511 19.000 0.008 0.000 1.011 80 A HN 0.181 nan 8.150 nan 0.000 0.494 81 K N 2.123 122.553 120.400 0.050 0.000 2.379 81 K HA 0.339 4.659 4.320 0.000 0.000 0.284 81 K C -0.652 176.001 176.600 0.089 0.000 1.044 81 K CA 0.071 56.405 56.287 0.079 0.000 0.974 81 K CB 0.395 32.927 32.500 0.052 0.000 0.962 81 K HN 0.396 nan 8.250 nan 0.000 0.474 82 V N 5.294 125.294 119.914 0.145 0.000 2.461 82 V HA 0.052 4.172 4.120 0.000 0.000 0.275 82 V C 1.300 177.414 176.094 0.033 0.000 1.047 82 V CA -0.188 62.184 62.300 0.120 0.000 0.955 82 V CB 1.164 33.133 31.823 0.244 0.000 0.988 82 V HN 0.958 nan 8.190 nan 0.000 0.471 83 E N 4.511 124.712 120.200 0.000 0.000 2.022 83 E HA 0.046 4.396 4.350 0.000 0.000 0.190 83 E C 0.275 176.834 176.600 -0.067 0.000 0.973 83 E CA 0.768 57.152 56.400 -0.027 0.000 0.816 83 E CB 0.409 30.098 29.700 -0.018 0.000 0.781 83 E HN 0.656 nan 8.360 nan 0.000 0.456 84 K N -0.004 120.353 120.400 -0.071 0.000 2.443 84 K HA 0.520 4.840 4.320 0.000 0.000 0.251 84 K C -1.108 175.418 176.600 -0.124 0.000 0.972 84 K CA -0.581 55.647 56.287 -0.098 0.000 0.833 84 K CB 2.331 34.785 32.500 -0.075 0.000 1.317 84 K HN 0.020 nan 8.250 nan 0.000 0.441 85 L N 1.040 122.162 121.223 -0.168 0.000 2.365 85 L HA 0.479 4.819 4.340 0.000 0.000 0.273 85 L C -0.817 175.966 176.870 -0.144 0.000 1.000 85 L CA -1.052 53.666 54.840 -0.204 0.000 0.819 85 L CB 1.950 43.757 42.059 -0.421 0.000 1.284 85 L HN 0.679 nan 8.230 nan 0.000 0.418 86 c N 5.096 123.599 118.600 -0.162 0.000 2.265 86 c HA 0.757 5.327 4.570 0.000 0.000 0.332 86 c C 0.163 174.099 174.090 -0.257 0.000 1.248 86 c CA -0.436 55.771 56.329 -0.202 0.000 1.727 86 c CB -0.207 42.154 42.510 -0.249 0.000 2.348 86 c HN 0.611 nan 8.230 nan 0.000 0.519 87 V N 4.299 124.097 119.914 -0.192 0.000 3.001 87 V HA 0.704 4.824 4.120 0.000 0.000 0.314 87 V C -0.748 175.204 176.094 -0.237 0.000 1.099 87 V CA -0.948 61.283 62.300 -0.116 0.000 0.989 87 V CB 1.665 33.636 31.823 0.247 0.000 1.040 87 V HN 0.897 nan 8.190 nan 0.000 0.434 88 W N 3.476 124.787 121.300 0.018 0.000 2.335 88 W HA 0.336 4.996 4.660 0.000 0.000 0.306 88 W C 0.558 177.006 176.519 -0.118 0.000 1.216 88 W CA -0.188 57.136 57.345 -0.035 0.000 1.237 88 W CB 1.256 30.715 29.460 -0.002 0.000 1.243 88 W HN 0.982 nan 8.180 nan 0.000 0.493 89 N N 1.835 120.467 118.700 -0.114 0.000 2.276 89 N HA -0.140 4.600 4.740 0.000 0.000 0.212 89 N C 0.293 175.712 175.510 -0.151 0.000 1.127 89 N CA 0.022 52.766 53.050 -0.510 0.000 0.834 89 N CB -0.598 37.486 38.487 -0.672 0.000 1.014 89 N HN 0.301 nan 8.380 nan 0.000 0.491 90 N N 0.120 118.836 118.700 0.026 0.000 2.276 90 N HA 0.046 4.786 4.740 0.000 0.000 0.212 90 N C -0.554 175.003 175.510 0.079 0.000 1.127 90 N CA -0.006 53.079 53.050 0.059 0.000 0.834 90 N CB 0.343 38.868 38.487 0.064 0.000 1.014 90 N HN -0.024 nan 8.380 nan 0.000 0.491 91 K N -0.356 120.119 120.400 0.125 0.000 2.477 91 K HA 0.461 4.781 4.320 0.000 0.000 0.255 91 K C -1.011 175.715 176.600 0.209 0.000 0.952 91 K CA -0.404 55.965 56.287 0.138 0.000 0.826 91 K CB 1.946 34.531 32.500 0.142 0.000 1.331 91 K HN -0.095 nan 8.250 nan 0.000 0.437 92 T N 3.147 117.785 114.554 0.140 0.000 2.840 92 T HA 0.407 4.757 4.350 0.000 0.000 0.287 92 T C -2.339 172.397 174.700 0.060 0.000 0.991 92 T CA -1.275 60.892 62.100 0.113 0.000 0.964 92 T CB 1.563 70.471 68.868 0.066 0.000 0.954 92 T HN 0.343 nan 8.240 nan 0.000 0.438 93 P HA 0.117 nan 4.420 nan 0.000 0.270 93 P C -0.102 177.305 177.300 0.178 0.000 1.227 93 P CA -0.312 62.786 63.100 -0.002 0.000 0.788 93 P CB 0.342 31.991 31.700 -0.085 0.000 0.926 94 H N -0.699 118.421 119.070 0.083 0.000 2.972 94 H HA 0.243 4.799 4.556 0.000 0.000 0.343 94 H C 0.334 175.857 175.328 0.325 0.000 1.054 94 H CA -0.553 55.646 56.048 0.251 0.000 1.412 94 H CB 0.478 30.465 29.762 0.376 0.000 1.385 94 H HN 0.498 nan 8.280 nan 0.000 0.600 95 A N 4.441 127.534 122.820 0.456 0.000 2.274 95 A HA 0.307 4.627 4.320 0.000 0.000 0.309 95 A C 0.159 178.004 177.584 0.435 0.000 1.226 95 A CA -0.670 51.623 52.037 0.426 0.000 0.853 95 A CB 0.149 19.400 19.000 0.419 0.000 1.146 95 A HN 0.647 nan 8.150 nan 0.000 0.518 96 I N 2.447 123.211 120.570 0.323 0.000 2.598 96 I HA 0.114 4.284 4.170 0.000 0.000 0.284 96 I C 1.317 177.538 176.117 0.174 0.000 1.140 96 I CA 0.293 61.694 61.300 0.169 0.000 1.420 96 I CB 1.282 39.354 38.000 0.121 0.000 1.387 96 I HN 0.798 nan 8.210 nan 0.000 0.553 97 A N 5.429 128.149 122.820 -0.165 0.000 2.013 97 A HA 0.721 5.041 4.320 0.000 0.000 0.204 97 A C 0.789 178.238 177.584 -0.225 0.000 1.262 97 A CA 0.731 52.524 52.037 -0.407 0.000 0.800 97 A CB 0.309 18.535 19.000 -1.291 0.000 0.909 97 A HN 0.756 nan 8.150 nan 0.000 0.472 98 A N -1.065 121.638 122.820 -0.194 0.000 2.612 98 A HA 0.678 4.998 4.320 0.000 0.000 0.293 98 A C -1.389 176.139 177.584 -0.093 0.000 1.075 98 A CA -0.245 51.721 52.037 -0.117 0.000 0.680 98 A CB 0.655 19.574 19.000 -0.134 0.000 1.279 98 A HN 0.712 nan 8.150 nan 0.000 0.411 99 I N 0.995 121.532 120.570 -0.055 0.000 2.647 99 I HA 0.683 4.853 4.170 0.000 0.000 0.295 99 I C -0.315 175.785 176.117 -0.029 0.000 1.078 99 I CA -0.331 60.945 61.300 -0.040 0.000 1.048 99 I CB 2.234 40.232 38.000 -0.004 0.000 1.239 99 I HN 0.862 nan 8.210 nan 0.000 0.421 100 S N 7.173 122.855 115.700 -0.030 0.000 2.513 100 S HA 0.731 5.201 4.470 0.000 0.000 0.299 100 S C -0.776 173.822 174.600 -0.003 0.000 1.087 100 S CA -0.897 57.292 58.200 -0.017 0.000 1.012 100 S CB 1.906 65.091 63.200 -0.025 0.000 1.044 100 S HN 0.628 nan 8.310 nan 0.000 0.485 101 M N 2.265 121.868 119.600 0.005 0.000 2.321 101 M HA 0.752 5.232 4.480 0.000 0.000 0.315 101 M C -0.624 175.681 176.300 0.008 0.000 1.052 101 M CA -0.459 54.850 55.300 0.015 0.000 0.936 101 M CB 2.207 34.819 32.600 0.021 0.000 1.639 101 M HN 1.026 nan 8.290 nan 0.000 0.433 102 A N 2.992 125.817 122.820 0.009 0.000 2.604 102 A HA 0.888 5.208 4.320 0.000 0.000 0.295 102 A C -0.905 176.685 177.584 0.009 0.000 1.067 102 A CA -0.698 51.342 52.037 0.005 0.000 0.683 102 A CB 1.374 20.375 19.000 0.000 0.000 1.281 102 A HN 0.841 nan 8.150 nan 0.000 0.407 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.493 38.487 0.010 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667