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 1eei_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 0.000 174.698 174.700 -0.004 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.868 68.868 0.001 0.000 0.612 2 P HA 0.282 nan 4.420 nan 0.000 0.270 2 P C -0.192 177.108 177.300 0.000 0.000 1.223 2 P CA -0.209 62.890 63.100 -0.001 0.000 0.785 2 P CB 1.098 32.801 31.700 0.006 0.000 0.923 3 Q N 0.297 120.095 119.800 -0.003 0.000 2.171 3 Q HA 0.139 4.478 4.340 -0.002 0.000 0.218 3 Q C -0.267 175.730 176.000 -0.005 0.000 0.822 3 Q CA -0.192 55.609 55.803 -0.003 0.000 0.987 3 Q CB 0.262 28.998 28.738 -0.004 0.000 1.144 3 Q HN 0.659 nan 8.270 nan 0.000 0.494 4 N N -1.817 116.879 118.700 -0.006 0.000 2.961 4 N HA 0.131 4.870 4.740 -0.002 0.000 0.245 4 N C -0.176 175.326 175.510 -0.014 0.000 1.404 4 N CA -0.701 52.343 53.050 -0.011 0.000 0.880 4 N CB 0.246 38.725 38.487 -0.013 0.000 1.461 4 N HN -0.061 nan 8.380 nan 0.000 0.510 5 I N -0.275 120.281 120.570 -0.023 0.000 2.361 5 I HA -0.226 3.942 4.170 -0.002 0.000 0.251 5 I C 1.094 177.186 176.117 -0.042 0.000 1.133 5 I CA 1.640 62.918 61.300 -0.037 0.000 1.413 5 I CB -0.096 37.874 38.000 -0.049 0.000 1.073 5 I HN 0.742 nan 8.210 nan 0.000 0.424 6 T N 0.552 115.084 114.554 -0.036 0.000 2.674 6 T HA -0.176 4.173 4.350 -0.002 0.000 0.265 6 T C 1.481 176.166 174.700 -0.025 0.000 1.039 6 T CA 1.733 63.811 62.100 -0.037 0.000 1.150 6 T CB -0.338 68.511 68.868 -0.032 0.000 0.864 6 T HN 0.390 nan 8.240 nan 0.000 0.427 7 D N 0.965 121.355 120.400 -0.017 0.000 2.144 7 D HA -0.027 4.612 4.640 -0.002 0.000 0.199 7 D C 2.078 178.379 176.300 0.001 0.000 0.984 7 D CA 0.523 54.517 54.000 -0.011 0.000 0.834 7 D CB -0.481 40.312 40.800 -0.012 0.000 0.955 7 D HN 0.248 nan 8.370 nan 0.000 0.465 8 L N 0.126 121.356 121.223 0.013 0.000 2.017 8 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 8 L C 2.510 179.449 176.870 0.114 0.000 1.073 8 L CA 1.329 56.205 54.840 0.060 0.000 0.745 8 L CB -0.279 41.807 42.059 0.046 0.000 0.894 8 L HN 0.088 nan 8.230 nan 0.000 0.432 9 c N 0.048 118.665 118.600 0.027 0.000 2.413 9 c HA -0.158 4.411 4.570 -0.002 0.000 0.277 9 c C 2.973 177.099 174.090 0.059 0.000 1.265 9 c CA 0.871 57.199 56.329 -0.003 0.000 1.752 9 c CB -1.124 41.333 42.510 -0.087 0.000 1.998 9 c HN 0.690 nan 8.230 nan 0.000 0.489 10 A N -0.495 122.339 122.820 0.024 0.000 2.216 10 A HA -0.096 4.223 4.320 -0.002 0.000 0.214 10 A C 1.881 179.463 177.584 -0.004 0.000 1.160 10 A CA 1.160 53.202 52.037 0.008 0.000 0.725 10 A CB -0.530 18.463 19.000 -0.011 0.000 0.784 10 A HN 0.804 nan 8.150 nan 0.000 0.472 11 E N -1.661 118.532 120.200 -0.011 0.000 2.502 11 E HA 0.039 4.388 4.350 -0.002 0.000 0.194 11 E C -0.814 175.542 176.600 -0.406 0.000 1.062 11 E CA 0.137 56.406 56.400 -0.219 0.000 0.867 11 E CB 0.075 29.571 29.700 -0.340 0.000 0.888 11 E HN 0.767 nan 8.360 nan 0.000 0.510 12 Y N -0.082 120.186 120.300 -0.054 0.000 2.562 12 Y HA 0.213 4.762 4.550 -0.002 0.000 0.343 12 Y C 0.613 176.529 175.900 0.027 0.000 1.025 12 Y CA -1.347 56.722 58.100 -0.051 0.000 1.082 12 Y CB 0.861 39.303 38.460 -0.029 0.000 1.264 12 Y HN -0.016 nan 8.280 nan 0.000 0.478 13 H N -0.781 118.434 119.070 0.241 0.000 2.508 13 H HA 0.357 4.911 4.556 -0.003 0.000 0.358 13 H C -0.398 175.050 175.328 0.200 0.000 1.212 13 H CA -0.250 55.893 56.048 0.159 0.000 1.356 13 H CB 0.590 30.423 29.762 0.118 0.000 1.525 13 H HN 0.889 nan 8.280 nan 0.000 0.578 14 N N -0.728 118.157 118.700 0.308 0.000 2.741 14 N HA -0.222 4.517 4.740 -0.002 0.000 0.251 14 N C -0.728 174.887 175.510 0.174 0.000 1.112 14 N CA 1.033 54.210 53.050 0.212 0.000 0.750 14 N CB -0.842 37.789 38.487 0.239 0.000 1.119 14 N HN 0.910 nan 8.380 nan 0.000 0.561 15 T N -2.158 112.446 114.554 0.084 0.000 2.949 15 T HA 0.653 5.002 4.350 -0.002 0.000 0.287 15 T C -0.325 174.309 174.700 -0.109 0.000 1.034 15 T CA -0.681 61.365 62.100 -0.089 0.000 1.018 15 T CB 2.704 71.445 68.868 -0.211 0.000 1.135 15 T HN 0.319 nan 8.240 nan 0.000 0.532 16 Q N 0.023 119.713 119.800 -0.184 0.000 2.633 16 Q HA 0.556 4.895 4.340 -0.002 0.000 0.289 16 Q C -2.020 173.825 176.000 -0.257 0.000 0.940 16 Q CA -1.131 54.551 55.803 -0.202 0.000 0.785 16 Q CB 1.353 29.950 28.738 -0.235 0.000 1.467 16 Q HN 0.552 nan 8.270 nan 0.000 0.401 17 I N 1.975 122.402 120.570 -0.239 0.000 2.437 17 I HA 0.415 4.584 4.170 -0.002 0.000 0.298 17 I C -0.576 175.381 176.117 -0.266 0.000 0.984 17 I CA -0.430 60.746 61.300 -0.207 0.000 1.214 17 I CB 1.362 39.288 38.000 -0.124 0.000 1.365 17 I HN 0.680 nan 8.210 nan 0.000 0.469 18 H N 4.013 123.023 119.070 -0.100 0.000 2.646 18 H HA 0.312 4.867 4.556 -0.001 0.000 0.328 18 H C -0.536 174.703 175.328 -0.149 0.000 0.998 18 H CA -0.370 55.622 56.048 -0.094 0.000 1.225 18 H CB 1.588 31.276 29.762 -0.124 0.000 1.457 18 H HN 0.384 nan 8.280 nan 0.000 0.505 19 T N 5.584 120.144 114.554 0.010 0.000 2.727 19 T HA 0.199 4.548 4.350 -0.002 0.000 0.298 19 T C 1.625 176.274 174.700 -0.086 0.000 0.942 19 T CA -0.277 61.797 62.100 -0.043 0.000 0.997 19 T CB 0.588 69.442 68.868 -0.025 0.000 0.917 19 T HN 0.422 nan 8.240 nan 0.000 0.487 20 L N 2.395 123.526 121.223 -0.153 0.000 2.433 20 L HA 0.272 4.611 4.340 -0.002 0.000 0.200 20 L C 0.896 177.711 176.870 -0.093 0.000 1.059 20 L CA -0.233 54.466 54.840 -0.234 0.000 0.835 20 L CB -0.108 41.618 42.059 -0.555 0.000 1.076 20 L HN 0.519 nan 8.230 nan 0.000 0.481 21 N N 1.858 120.533 118.700 -0.040 0.000 2.714 21 N HA -0.214 4.525 4.740 -0.002 0.000 0.252 21 N C -0.723 174.822 175.510 0.058 0.000 1.014 21 N CA 1.189 54.248 53.050 0.014 0.000 0.735 21 N CB -1.050 37.440 38.487 0.005 0.000 0.924 21 N HN 0.432 nan 8.380 nan 0.000 0.540 22 D N -0.480 119.992 120.400 0.120 0.000 2.654 22 D HA 0.242 4.881 4.640 -0.002 0.000 0.231 22 D C -0.676 175.827 176.300 0.339 0.000 1.239 22 D CA -0.711 53.414 54.000 0.209 0.000 0.790 22 D CB 1.144 42.089 40.800 0.241 0.000 1.480 22 D HN 0.196 nan 8.370 nan 0.000 0.442 23 K N 1.540 122.095 120.400 0.257 0.000 2.180 23 K HA 0.425 4.744 4.320 -0.002 0.000 0.251 23 K C 0.080 176.800 176.600 0.201 0.000 1.014 23 K CA -0.539 55.871 56.287 0.206 0.000 0.913 23 K CB 0.772 33.337 32.500 0.108 0.000 1.008 23 K HN 0.397 nan 8.250 nan 0.000 0.490 24 I N 2.201 122.809 120.570 0.063 0.000 2.588 24 I HA -0.030 4.139 4.170 -0.002 0.000 0.283 24 I C 0.789 176.975 176.117 0.115 0.000 1.119 24 I CA -0.225 60.979 61.300 -0.159 0.000 1.419 24 I CB 0.335 38.335 38.000 -0.001 0.000 1.394 24 I HN 0.700 nan 8.210 nan 0.000 0.562 25 F N 4.746 124.621 119.950 -0.124 0.000 2.317 25 F HA 0.056 4.582 4.527 -0.002 0.000 0.293 25 F C 1.123 176.975 175.800 0.087 0.000 1.085 25 F CA 0.322 58.345 58.000 0.038 0.000 1.390 25 F CB 0.361 39.358 39.000 -0.004 0.000 1.077 25 F HN 0.521 nan 8.300 nan 0.000 0.517 26 S N -1.266 114.345 115.700 -0.147 0.000 2.556 26 S HA 0.452 4.920 4.470 -0.002 0.000 0.271 26 S C -1.645 172.689 174.600 -0.442 0.000 1.135 26 S CA -0.595 57.366 58.200 -0.398 0.000 0.858 26 S CB 1.766 64.836 63.200 -0.217 0.000 1.114 26 S HN 0.217 nan 8.310 nan 0.000 0.468 27 Y N 0.890 120.718 120.300 -0.785 0.000 2.406 27 Y HA 0.666 5.214 4.550 -0.002 0.000 0.340 27 Y C -1.126 174.569 175.900 -0.343 0.000 0.975 27 Y CA -0.141 57.626 58.100 -0.555 0.000 1.056 27 Y CB 2.261 40.288 38.460 -0.722 0.000 1.210 27 Y HN 0.899 nan 8.280 nan 0.000 0.448 28 T N 6.311 120.422 114.554 -0.738 0.000 2.881 28 T HA 0.396 4.745 4.350 -0.002 0.000 0.290 28 T C -1.456 172.860 174.700 -0.641 0.000 1.000 28 T CA -0.863 60.939 62.100 -0.496 0.000 0.978 28 T CB 1.433 70.131 68.868 -0.284 0.000 0.997 28 T HN 0.709 nan 8.240 nan 0.000 0.443 29 E N 0.984 120.957 120.200 -0.378 0.000 2.293 29 E HA 0.702 5.051 4.350 -0.002 0.000 0.270 29 E C -1.298 175.237 176.600 -0.108 0.000 0.879 29 E CA -0.863 55.389 56.400 -0.247 0.000 0.756 29 E CB 2.042 31.676 29.700 -0.110 0.000 1.208 29 E HN 0.427 nan 8.360 nan 0.000 0.428 30 S N 2.672 118.325 115.700 -0.078 0.000 2.521 30 S HA 0.353 4.821 4.470 -0.002 0.000 0.295 30 S C 0.025 174.611 174.600 -0.023 0.000 1.098 30 S CA -0.820 57.352 58.200 -0.045 0.000 0.999 30 S CB 0.931 64.101 63.200 -0.048 0.000 1.034 30 S HN 0.608 nan 8.310 nan 0.000 0.483 31 L N 3.092 124.308 121.223 -0.013 0.000 2.640 31 L HA 0.684 5.023 4.340 -0.002 0.000 0.230 31 L C 0.919 177.786 176.870 -0.006 0.000 1.123 31 L CA -0.138 54.700 54.840 -0.005 0.000 0.900 31 L CB -0.864 41.196 42.059 0.001 0.000 1.146 31 L HN 0.598 nan 8.230 nan 0.000 0.484 32 A N 1.123 123.937 122.820 -0.010 0.000 2.540 32 A HA 0.490 4.808 4.320 -0.002 0.000 0.239 32 A C 1.081 178.661 177.584 -0.006 0.000 1.061 32 A CA 0.266 52.298 52.037 -0.009 0.000 0.758 32 A CB -0.520 18.472 19.000 -0.012 0.000 0.991 32 A HN 0.459 nan 8.150 nan 0.000 0.502 33 G N 1.422 110.220 108.800 -0.004 0.000 2.265 33 G HA2 0.346 4.305 3.960 -0.002 0.000 0.240 33 G HA3 0.346 4.305 3.960 -0.002 0.000 0.240 33 G C 0.590 175.489 174.900 -0.001 0.000 1.270 33 G CA 0.268 45.367 45.100 -0.002 0.000 0.901 33 G HN 0.970 nan 8.290 nan 0.000 0.507 34 K N 0.584 120.985 120.400 0.001 0.000 3.472 34 K HA -0.151 4.168 4.320 -0.002 0.000 0.315 34 K C 0.777 177.378 176.600 0.002 0.000 1.320 34 K CA 1.176 57.465 56.287 0.003 0.000 0.962 34 K CB -0.865 31.636 32.500 0.002 0.000 1.251 34 K HN 0.607 nan 8.250 nan 0.000 0.443 35 R N 0.712 121.211 120.500 -0.002 0.000 2.637 35 R HA 0.116 4.455 4.340 -0.002 0.000 0.446 35 R C -0.738 175.556 176.300 -0.010 0.000 1.024 35 R CA -0.255 55.842 56.100 -0.006 0.000 1.080 35 R CB 0.493 30.786 30.300 -0.011 0.000 1.421 35 R HN 0.136 nan 8.270 nan 0.000 0.593 36 E N 2.482 122.679 120.200 -0.004 0.000 1.985 36 E HA 0.173 4.522 4.350 -0.002 0.000 0.268 36 E C 0.661 177.256 176.600 -0.008 0.000 1.219 36 E CA 0.328 56.724 56.400 -0.006 0.000 0.942 36 E CB 0.301 30.001 29.700 -0.000 0.000 1.045 36 E HN 0.259 nan 8.360 nan 0.000 0.413 37 M N -0.252 119.334 119.600 -0.022 0.000 3.084 37 M HA 0.831 5.310 4.480 -0.002 0.000 0.273 37 M C -1.604 174.651 176.300 -0.074 0.000 1.242 37 M CA -1.274 54.009 55.300 -0.028 0.000 0.819 37 M CB 1.547 34.136 32.600 -0.018 0.000 1.625 37 M HN 0.190 nan 8.290 nan 0.000 0.493 38 A N 1.097 123.867 122.820 -0.084 0.000 2.401 38 A HA 0.954 5.273 4.320 -0.002 0.000 0.310 38 A C -1.363 176.120 177.584 -0.167 0.000 1.075 38 A CA -0.757 51.154 52.037 -0.210 0.000 0.746 38 A CB 1.541 20.462 19.000 -0.132 0.000 1.277 38 A HN 0.802 nan 8.150 nan 0.000 0.425 39 I N 2.445 122.846 120.570 -0.283 0.000 2.607 39 I HA 0.475 4.643 4.170 -0.002 0.000 0.290 39 I C -0.716 175.286 176.117 -0.193 0.000 1.129 39 I CA -0.436 60.771 61.300 -0.156 0.000 1.042 39 I CB 2.023 39.939 38.000 -0.141 0.000 1.242 39 I HN 0.759 nan 8.210 nan 0.000 0.421 40 I N 2.277 122.820 120.570 -0.044 0.000 2.892 40 I HA 0.871 5.040 4.170 -0.002 0.000 0.306 40 I C -0.471 175.643 176.117 -0.005 0.000 1.078 40 I CA -0.397 60.876 61.300 -0.045 0.000 1.032 40 I CB 2.497 40.511 38.000 0.025 0.000 1.229 40 I HN 0.592 nan 8.210 nan 0.000 0.435 41 T N 0.175 114.685 114.554 -0.074 0.000 2.901 41 T HA 0.697 5.046 4.350 -0.002 0.000 0.293 41 T C -1.073 173.551 174.700 -0.127 0.000 1.084 41 T CA -0.552 61.550 62.100 0.004 0.000 1.008 41 T CB 1.761 70.670 68.868 0.068 0.000 1.170 41 T HN 0.450 nan 8.240 nan 0.000 0.509 42 F N 0.809 120.851 119.950 0.154 0.000 2.522 42 F HA 0.534 5.061 4.527 -0.000 0.000 0.324 42 F C 0.816 176.611 175.800 -0.007 0.000 1.077 42 F CA -1.263 56.832 58.000 0.157 0.000 0.944 42 F CB 1.715 40.802 39.000 0.145 0.000 1.175 42 F HN 0.386 nan 8.300 nan 0.000 0.468 43 K N 2.735 123.165 120.400 0.049 0.000 2.441 43 K HA -0.132 4.186 4.320 -0.002 0.000 0.273 43 K C 0.139 176.622 176.600 -0.195 0.000 1.090 43 K CA 0.651 56.723 56.287 -0.357 0.000 1.158 43 K CB -0.289 32.102 32.500 -0.182 0.000 0.847 43 K HN 0.718 nan 8.250 nan 0.000 0.483 44 N N 0.602 119.136 118.700 -0.275 0.000 2.693 44 N HA -0.214 4.525 4.740 -0.002 0.000 0.249 44 N C 0.228 175.696 175.510 -0.069 0.000 1.119 44 N CA 1.454 54.416 53.050 -0.146 0.000 0.717 44 N CB -1.036 37.383 38.487 -0.112 0.000 1.071 44 N HN 0.803 nan 8.380 nan 0.000 0.555 45 G N -2.073 106.708 108.800 -0.032 0.000 3.247 45 G HA2 0.821 4.780 3.960 -0.002 0.000 0.226 45 G HA3 0.821 4.780 3.960 -0.002 0.000 0.226 45 G C -0.597 174.284 174.900 -0.031 0.000 1.220 45 G CA -0.039 45.065 45.100 0.008 0.000 0.875 45 G HN 0.387 nan 8.290 nan 0.000 0.606 46 A N -1.085 121.694 122.820 -0.068 0.000 2.296 46 A HA 0.674 4.993 4.320 -0.002 0.000 0.264 46 A C 0.203 177.563 177.584 -0.373 0.000 1.097 46 A CA 0.156 51.994 52.037 -0.332 0.000 0.811 46 A CB 0.232 18.844 19.000 -0.647 0.000 1.072 46 A HN 0.598 nan 8.150 nan 0.000 0.495 47 T N 0.678 114.861 114.554 -0.617 0.000 2.823 47 T HA 0.654 5.002 4.350 -0.002 0.000 0.279 47 T C -1.140 173.109 174.700 -0.752 0.000 0.998 47 T CA 0.212 62.054 62.100 -0.431 0.000 0.994 47 T CB 0.353 69.079 68.868 -0.236 0.000 0.960 47 T HN 0.351 nan 8.240 nan 0.000 0.448 48 F N 1.478 121.473 119.950 0.076 0.000 2.588 48 F HA 0.574 5.100 4.527 -0.002 0.000 0.314 48 F C 0.138 175.984 175.800 0.077 0.000 1.069 48 F CA -1.076 56.987 58.000 0.105 0.000 0.931 48 F CB 2.036 41.141 39.000 0.174 0.000 1.260 48 F HN 0.489 nan 8.300 nan 0.000 0.465 49 Q N -0.054 119.923 119.800 0.295 0.000 2.458 49 Q HA 0.851 5.189 4.340 -0.002 0.000 0.282 49 Q C -2.086 174.029 176.000 0.192 0.000 1.106 49 Q CA -1.145 54.763 55.803 0.175 0.000 0.814 49 Q CB 2.597 31.409 28.738 0.123 0.000 1.425 49 Q HN 0.417 nan 8.270 nan 0.000 0.437 50 V N 2.021 122.011 119.914 0.127 0.000 2.334 50 V HA 0.204 4.323 4.120 -0.002 0.000 0.281 50 V C -0.270 175.883 176.094 0.099 0.000 1.016 50 V CA -0.593 61.784 62.300 0.128 0.000 0.832 50 V CB 1.046 32.923 31.823 0.090 0.000 0.999 50 V HN 0.773 nan 8.190 nan 0.000 0.439 51 E N 2.614 122.895 120.200 0.134 0.000 2.467 51 E HA 0.088 4.436 4.350 -0.002 0.000 0.264 51 E C -0.271 176.377 176.600 0.079 0.000 1.020 51 E CA -0.184 56.291 56.400 0.124 0.000 0.945 51 E CB 0.941 30.758 29.700 0.194 0.000 0.942 51 E HN 0.443 nan 8.360 nan 0.000 0.449 52 V N 4.622 124.587 119.914 0.085 0.000 2.655 52 V HA 0.020 4.138 4.120 -0.002 0.000 0.300 52 V C -2.029 174.133 176.094 0.113 0.000 1.044 52 V CA -1.244 61.091 62.300 0.059 0.000 1.095 52 V CB 0.469 32.321 31.823 0.047 0.000 0.952 52 V HN 0.600 nan 8.190 nan 0.000 0.485 53 P HA 0.132 nan 4.420 nan 0.000 0.258 53 P C 0.281 177.721 177.300 0.234 0.000 1.214 53 P CA 0.672 63.807 63.100 0.059 0.000 0.872 53 P CB 0.152 31.840 31.700 -0.020 0.000 0.890 54 G N 1.449 110.521 108.800 0.453 0.000 2.820 54 G HA2 0.334 4.293 3.960 -0.002 0.000 0.291 54 G HA3 0.334 4.293 3.960 -0.002 0.000 0.291 54 G C 1.089 176.007 174.900 0.031 0.000 1.323 54 G CA -0.355 44.810 45.100 0.108 0.000 1.055 54 G HN 0.320 nan 8.290 nan 0.000 0.520 55 S N -0.440 115.235 115.700 -0.043 0.000 2.419 55 S HA -0.211 4.257 4.470 -0.002 0.000 0.233 55 S C 2.014 176.546 174.600 -0.112 0.000 1.016 55 S CA 1.790 59.960 58.200 -0.050 0.000 0.974 55 S CB -0.320 62.852 63.200 -0.046 0.000 0.786 55 S HN 0.709 nan 8.310 nan 0.000 0.492 56 Q N 1.657 121.306 119.800 -0.252 0.000 2.291 56 Q HA -0.129 4.210 4.340 -0.002 0.000 0.206 56 Q C -0.295 175.485 176.000 -0.366 0.000 0.976 56 Q CA 1.159 56.748 55.803 -0.357 0.000 0.875 56 Q CB -0.942 27.482 28.738 -0.523 0.000 0.927 56 Q HN 0.797 nan 8.270 nan 0.000 0.450 57 H N 1.405 120.431 119.070 -0.073 0.000 2.502 57 H HA 0.444 4.999 4.556 -0.002 0.000 0.327 57 H C 0.256 175.574 175.328 -0.016 0.000 1.099 57 H CA -0.777 55.241 56.048 -0.050 0.000 1.323 57 H CB 1.131 30.867 29.762 -0.042 0.000 1.450 57 H HN 0.266 nan 8.280 nan 0.000 0.502 58 I N -0.834 119.812 120.570 0.127 0.000 2.612 58 I HA 0.171 4.340 4.170 -0.002 0.000 0.295 58 I C 0.877 177.040 176.117 0.078 0.000 1.011 58 I CA -0.476 60.873 61.300 0.081 0.000 1.326 58 I CB 1.214 39.258 38.000 0.073 0.000 1.427 58 I HN 0.611 nan 8.210 nan 0.000 0.537 59 D N 2.502 122.935 120.400 0.054 0.000 2.172 59 D HA -0.243 4.396 4.640 -0.002 0.000 0.196 59 D C 2.057 178.379 176.300 0.038 0.000 0.999 59 D CA 2.321 56.346 54.000 0.042 0.000 0.856 59 D CB 0.246 41.065 40.800 0.031 0.000 0.934 59 D HN 0.806 nan 8.370 nan 0.000 0.453 60 S N -0.649 115.078 115.700 0.044 0.000 2.419 60 S HA -0.237 4.232 4.470 -0.002 0.000 0.233 60 S C 1.898 176.523 174.600 0.042 0.000 1.016 60 S CA 0.814 59.039 58.200 0.042 0.000 0.974 60 S CB -0.459 62.771 63.200 0.050 0.000 0.786 60 S HN 0.414 nan 8.310 nan 0.000 0.492 61 Q N 0.739 120.569 119.800 0.051 0.000 2.230 61 Q HA 0.006 4.345 4.340 -0.002 0.000 0.202 61 Q C 1.869 177.860 176.000 -0.016 0.000 0.963 61 Q CA 0.665 56.490 55.803 0.036 0.000 0.866 61 Q CB -0.076 28.704 28.738 0.069 0.000 0.931 61 Q HN 0.402 nan 8.270 nan 0.000 0.452 62 K N 1.411 121.800 120.400 -0.017 0.000 2.015 62 K HA -0.187 4.132 4.320 -0.002 0.000 0.216 62 K C 1.812 178.397 176.600 -0.024 0.000 1.052 62 K CA 1.480 57.745 56.287 -0.036 0.000 0.937 62 K CB -0.352 32.140 32.500 -0.013 0.000 0.719 62 K HN 0.206 nan 8.250 nan 0.000 0.446 63 K N 0.389 120.786 120.400 -0.005 0.000 2.097 63 K HA -0.051 4.268 4.320 -0.002 0.000 0.206 63 K C 2.220 178.823 176.600 0.004 0.000 1.049 63 K CA 1.152 57.440 56.287 0.002 0.000 0.933 63 K CB -0.175 32.331 32.500 0.009 0.000 0.717 63 K HN 0.179 nan 8.250 nan 0.000 0.442 64 A N 1.394 124.218 122.820 0.007 0.000 1.972 64 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 64 A C 2.061 179.650 177.584 0.008 0.000 1.169 64 A CA 1.173 53.219 52.037 0.015 0.000 0.635 64 A CB -0.508 18.510 19.000 0.029 0.000 0.810 64 A HN 0.174 nan 8.150 nan 0.000 0.446 65 I N -0.424 120.135 120.570 -0.019 0.000 2.252 65 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 65 I C 2.362 178.476 176.117 -0.005 0.000 1.102 65 I CA 1.108 62.388 61.300 -0.034 0.000 1.385 65 I CB -0.282 37.646 38.000 -0.120 0.000 1.064 65 I HN 0.262 nan 8.210 nan 0.000 0.414 66 E N 0.567 120.765 120.200 -0.004 0.000 2.106 66 E HA -0.230 4.119 4.350 -0.002 0.000 0.192 66 E C 2.135 178.750 176.600 0.024 0.000 0.984 66 E CA 0.975 57.382 56.400 0.012 0.000 0.806 66 E CB -0.376 29.329 29.700 0.008 0.000 0.750 66 E HN 0.429 nan 8.360 nan 0.000 0.458 67 R N 0.175 120.687 120.500 0.021 0.000 2.081 67 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 67 R C 2.320 178.642 176.300 0.035 0.000 1.131 67 R CA 1.575 57.689 56.100 0.025 0.000 0.960 67 R CB -0.199 30.113 30.300 0.020 0.000 0.856 67 R HN 0.057 nan 8.270 nan 0.000 0.436 68 M N 1.171 120.795 119.600 0.040 0.000 2.149 68 M HA -0.139 4.340 4.480 -0.002 0.000 0.261 68 M C 1.585 177.935 176.300 0.083 0.000 1.064 68 M CA 1.833 57.166 55.300 0.056 0.000 1.102 68 M CB 0.033 32.668 32.600 0.059 0.000 1.369 68 M HN 0.024 nan 8.290 nan 0.000 0.408 69 K N -0.378 120.075 120.400 0.088 0.000 2.097 69 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 69 K C 1.583 178.267 176.600 0.139 0.000 1.050 69 K CA 1.362 57.734 56.287 0.141 0.000 0.938 69 K CB -0.239 32.333 32.500 0.121 0.000 0.718 69 K HN 0.356 nan 8.250 nan 0.000 0.442 70 D N 0.225 120.670 120.400 0.075 0.000 2.097 70 D HA -0.115 4.524 4.640 -0.002 0.000 0.195 70 D C 1.857 178.167 176.300 0.017 0.000 0.989 70 D CA 1.321 55.342 54.000 0.034 0.000 0.827 70 D CB -0.453 40.360 40.800 0.022 0.000 0.966 70 D HN 0.082 nan 8.370 nan 0.000 0.456 71 T N 1.359 115.934 114.554 0.035 0.000 2.684 71 T HA -0.109 4.240 4.350 -0.002 0.000 0.267 71 T C 2.192 176.917 174.700 0.043 0.000 1.036 71 T CA 0.708 62.827 62.100 0.032 0.000 1.148 71 T CB -0.345 68.547 68.868 0.039 0.000 0.863 71 T HN 0.130 nan 8.240 nan 0.000 0.436 72 L N 0.373 121.650 121.223 0.090 0.000 2.083 72 L HA -0.078 4.261 4.340 -0.002 0.000 0.209 72 L C 2.859 179.750 176.870 0.035 0.000 1.083 72 L CA 1.326 56.249 54.840 0.140 0.000 0.752 72 L CB -0.542 41.672 42.059 0.259 0.000 0.899 72 L HN 0.183 nan 8.230 nan 0.000 0.433 73 R N 0.707 121.117 120.500 -0.150 0.000 2.073 73 R HA -0.188 4.151 4.340 -0.002 0.000 0.234 73 R C 2.369 178.522 176.300 -0.244 0.000 1.134 73 R CA 1.660 57.407 56.100 -0.588 0.000 0.952 73 R CB -0.244 29.719 30.300 -0.561 0.000 0.850 73 R HN 0.306 nan 8.270 nan 0.000 0.433 74 I N 0.441 120.939 120.570 -0.120 0.000 2.353 74 I HA -0.155 4.014 4.170 -0.002 0.000 0.248 74 I C 2.148 178.232 176.117 -0.055 0.000 1.119 74 I CA 1.347 62.601 61.300 -0.078 0.000 1.417 74 I CB -0.111 37.857 38.000 -0.052 0.000 1.078 74 I HN 0.303 nan 8.210 nan 0.000 0.421 75 A N 0.204 123.015 122.820 -0.015 0.000 1.902 75 A HA -0.311 4.008 4.320 -0.002 0.000 0.217 75 A C 2.241 179.822 177.584 -0.005 0.000 1.181 75 A CA 1.949 53.990 52.037 0.007 0.000 0.623 75 A CB -1.197 17.834 19.000 0.052 0.000 0.818 75 A HN 0.664 nan 8.150 nan 0.000 0.443 76 Y N 0.608 120.854 120.300 -0.089 0.000 2.114 76 Y HA -0.180 4.368 4.550 -0.002 0.000 0.284 76 Y C 1.964 177.801 175.900 -0.106 0.000 1.143 76 Y CA 1.881 59.921 58.100 -0.100 0.000 1.135 76 Y CB -0.523 37.856 38.460 -0.135 0.000 0.980 76 Y HN 0.206 nan 8.280 nan 0.000 0.499 77 L N -0.233 120.793 121.223 -0.328 0.000 2.042 77 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 77 L C 2.404 179.093 176.870 -0.301 0.000 1.076 77 L CA 2.195 56.817 54.840 -0.363 0.000 0.749 77 L CB -1.155 40.808 42.059 -0.159 0.000 0.893 77 L HN 0.423 nan 8.230 nan 0.000 0.432 78 T N -4.083 110.354 114.554 -0.195 0.000 3.148 78 T HA -0.005 4.344 4.350 -0.002 0.000 0.253 78 T C 0.674 175.294 174.700 -0.133 0.000 1.134 78 T CA 0.126 62.144 62.100 -0.136 0.000 1.051 78 T CB -0.159 68.661 68.868 -0.081 0.000 0.959 78 T HN 0.432 nan 8.240 nan 0.000 0.525 79 E N 0.186 120.276 120.200 -0.185 0.000 2.586 79 E HA -0.175 4.174 4.350 -0.002 0.000 0.259 79 E C 0.202 176.778 176.600 -0.040 0.000 1.107 79 E CA 0.052 56.376 56.400 -0.128 0.000 0.754 79 E CB -2.096 27.533 29.700 -0.119 0.000 1.335 79 E HN 0.844 nan 8.360 nan 0.000 0.411 80 A N 1.623 124.429 122.820 -0.024 0.000 2.450 80 A HA 0.196 4.515 4.320 -0.002 0.000 0.255 80 A C 0.512 178.128 177.584 0.053 0.000 1.096 80 A CA 0.077 52.120 52.037 0.011 0.000 0.778 80 A CB 0.511 19.517 19.000 0.011 0.000 1.031 80 A HN 0.239 nan 8.150 nan 0.000 0.494 81 K N 2.876 123.310 120.400 0.058 0.000 2.379 81 K HA 0.331 4.650 4.320 -0.002 0.000 0.284 81 K C -0.783 175.878 176.600 0.103 0.000 1.044 81 K CA -0.262 56.079 56.287 0.091 0.000 0.974 81 K CB 0.373 32.913 32.500 0.068 0.000 0.962 81 K HN 0.404 nan 8.250 nan 0.000 0.474 82 V N 4.954 124.967 119.914 0.164 0.000 2.498 82 V HA 0.021 4.140 4.120 -0.002 0.000 0.279 82 V C 1.379 177.515 176.094 0.071 0.000 1.048 82 V CA -0.186 62.201 62.300 0.145 0.000 0.967 82 V CB 1.210 33.198 31.823 0.275 0.000 0.988 82 V HN 1.005 nan 8.190 nan 0.000 0.473 83 E N 4.522 124.740 120.200 0.030 0.000 2.011 83 E HA 0.038 4.387 4.350 -0.002 0.000 0.191 83 E C 0.293 176.870 176.600 -0.038 0.000 0.980 83 E CA 0.838 57.237 56.400 -0.002 0.000 0.814 83 E CB 0.385 30.083 29.700 -0.004 0.000 0.775 83 E HN 0.667 nan 8.360 nan 0.000 0.454 84 K N -0.207 120.165 120.400 -0.047 0.000 2.482 84 K HA 0.518 4.837 4.320 -0.002 0.000 0.257 84 K C -1.248 175.292 176.600 -0.100 0.000 0.969 84 K CA -0.636 55.603 56.287 -0.080 0.000 0.842 84 K CB 2.265 34.726 32.500 -0.066 0.000 1.359 84 K HN 0.036 nan 8.250 nan 0.000 0.441 85 L N 1.083 122.221 121.223 -0.142 0.000 2.386 85 L HA 0.496 4.835 4.340 -0.002 0.000 0.271 85 L C -0.979 175.795 176.870 -0.160 0.000 0.993 85 L CA -1.057 53.674 54.840 -0.181 0.000 0.819 85 L CB 1.994 43.836 42.059 -0.362 0.000 1.294 85 L HN 0.695 nan 8.230 nan 0.000 0.414 86 c N 5.146 123.637 118.600 -0.181 0.000 2.281 86 c HA 0.803 5.372 4.570 -0.002 0.000 0.325 86 c C 0.044 173.966 174.090 -0.280 0.000 1.282 86 c CA -0.379 55.811 56.329 -0.232 0.000 1.640 86 c CB 0.148 42.503 42.510 -0.259 0.000 2.288 86 c HN 0.614 nan 8.230 nan 0.000 0.507 87 V N 4.054 123.827 119.914 -0.235 0.000 3.102 87 V HA 0.724 4.843 4.120 -0.002 0.000 0.312 87 V C -0.918 175.057 176.094 -0.198 0.000 1.135 87 V CA -0.894 61.325 62.300 -0.136 0.000 1.022 87 V CB 1.753 33.699 31.823 0.206 0.000 1.056 87 V HN 0.909 nan 8.190 nan 0.000 0.436 88 W N 2.949 124.255 121.300 0.009 0.000 2.338 88 W HA 0.391 5.051 4.660 -0.001 0.000 0.307 88 W C 0.262 176.713 176.519 -0.112 0.000 1.167 88 W CA -0.148 57.183 57.345 -0.024 0.000 1.208 88 W CB 1.573 31.043 29.460 0.017 0.000 1.228 88 W HN 0.995 nan 8.180 nan 0.000 0.499 89 N N 1.277 119.950 118.700 -0.046 0.000 2.279 89 N HA -0.113 4.626 4.740 -0.002 0.000 0.226 89 N C 0.184 175.641 175.510 -0.089 0.000 1.126 89 N CA -0.066 52.743 53.050 -0.402 0.000 0.846 89 N CB -0.492 37.649 38.487 -0.577 0.000 1.050 89 N HN 0.282 nan 8.380 nan 0.000 0.502 90 N N 0.112 118.843 118.700 0.053 0.000 2.238 90 N HA 0.082 4.821 4.740 -0.002 0.000 0.222 90 N C -0.576 174.981 175.510 0.079 0.000 1.133 90 N CA -0.066 53.020 53.050 0.059 0.000 0.854 90 N CB 0.506 39.018 38.487 0.042 0.000 1.041 90 N HN -0.047 nan 8.380 nan 0.000 0.510 91 K N -0.021 120.461 120.400 0.136 0.000 2.477 91 K HA 0.502 4.821 4.320 -0.002 0.000 0.255 91 K C -1.039 175.701 176.600 0.233 0.000 0.952 91 K CA -0.350 56.027 56.287 0.150 0.000 0.826 91 K CB 2.113 34.706 32.500 0.154 0.000 1.331 91 K HN -0.087 nan 8.250 nan 0.000 0.437 92 T N 2.774 117.424 114.554 0.160 0.000 3.011 92 T HA 0.422 4.771 4.350 -0.002 0.000 0.303 92 T C -2.454 172.288 174.700 0.071 0.000 0.997 92 T CA -1.127 61.053 62.100 0.133 0.000 1.007 92 T CB 1.851 70.775 68.868 0.093 0.000 1.017 92 T HN 0.271 nan 8.240 nan 0.000 0.443 93 P HA 0.186 nan 4.420 nan 0.000 0.271 93 P C -0.153 177.272 177.300 0.209 0.000 1.244 93 P CA -0.418 62.694 63.100 0.019 0.000 0.793 93 P CB 0.272 31.933 31.700 -0.065 0.000 0.984 94 H N -0.584 118.581 119.070 0.158 0.000 3.001 94 H HA 0.238 4.793 4.556 -0.002 0.000 0.334 94 H C 0.273 175.833 175.328 0.386 0.000 1.034 94 H CA -0.653 55.587 56.048 0.320 0.000 1.420 94 H CB 0.394 30.446 29.762 0.482 0.000 1.405 94 H HN 0.432 nan 8.280 nan 0.000 0.593 95 A N 4.649 127.759 122.820 0.484 0.000 2.301 95 A HA 0.300 4.618 4.320 -0.002 0.000 0.298 95 A C 0.194 178.041 177.584 0.438 0.000 1.185 95 A CA -0.661 51.645 52.037 0.449 0.000 0.830 95 A CB 0.167 19.430 19.000 0.438 0.000 1.112 95 A HN 0.677 nan 8.150 nan 0.000 0.508 96 I N 2.506 123.270 120.570 0.324 0.000 2.517 96 I HA 0.156 4.325 4.170 -0.002 0.000 0.285 96 I C 1.307 177.487 176.117 0.105 0.000 1.106 96 I CA 0.172 61.564 61.300 0.152 0.000 1.402 96 I CB 1.316 39.386 38.000 0.118 0.000 1.399 96 I HN 0.796 nan 8.210 nan 0.000 0.535 97 A N 5.457 128.125 122.820 -0.253 0.000 1.993 97 A HA 0.705 5.024 4.320 -0.002 0.000 0.207 97 A C 0.863 178.275 177.584 -0.286 0.000 1.224 97 A CA 0.787 52.475 52.037 -0.581 0.000 0.749 97 A CB 0.262 18.386 19.000 -1.459 0.000 0.884 97 A HN 0.755 nan 8.150 nan 0.000 0.467 98 A N -1.245 121.441 122.820 -0.223 0.000 2.610 98 A HA 0.689 5.008 4.320 -0.002 0.000 0.291 98 A C -1.408 176.120 177.584 -0.094 0.000 1.086 98 A CA -0.215 51.743 52.037 -0.131 0.000 0.677 98 A CB 0.624 19.539 19.000 -0.142 0.000 1.278 98 A HN 0.744 nan 8.150 nan 0.000 0.414 99 I N 0.813 121.352 120.570 -0.052 0.000 2.656 99 I HA 0.653 4.822 4.170 -0.002 0.000 0.292 99 I C -0.401 175.704 176.117 -0.020 0.000 1.144 99 I CA -0.243 61.038 61.300 -0.032 0.000 1.038 99 I CB 2.240 40.242 38.000 0.005 0.000 1.244 99 I HN 0.941 nan 8.210 nan 0.000 0.420 100 S N 7.321 123.010 115.700 -0.019 0.000 2.536 100 S HA 0.801 5.270 4.470 -0.002 0.000 0.298 100 S C -0.831 173.772 174.600 0.005 0.000 1.083 100 S CA -0.822 57.372 58.200 -0.010 0.000 0.995 100 S CB 2.006 65.194 63.200 -0.020 0.000 1.058 100 S HN 0.642 nan 8.310 nan 0.000 0.488 101 M N 1.994 121.600 119.600 0.010 0.000 2.326 101 M HA 0.728 5.207 4.480 -0.002 0.000 0.292 101 M C -0.906 175.402 176.300 0.013 0.000 1.081 101 M CA -0.457 54.855 55.300 0.020 0.000 0.919 101 M CB 2.386 35.002 32.600 0.027 0.000 1.634 101 M HN 1.049 nan 8.290 nan 0.000 0.451 102 A N 2.863 125.692 122.820 0.015 0.000 2.604 102 A HA 0.603 4.921 4.320 -0.002 0.000 0.295 102 A C -1.734 175.859 177.584 0.015 0.000 1.067 102 A CA -0.818 51.225 52.037 0.011 0.000 0.683 102 A CB 1.694 20.697 19.000 0.005 0.000 1.281 102 A HN 0.909 nan 8.150 nan 0.000 0.407 103 N N 0.000 118.707 118.700 0.012 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 103 N CA 0.000 53.058 53.050 0.014 0.000 0.885 103 N CB 0.000 38.493 38.487 0.011 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667