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 1g7h_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FASTPRTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.011 54.000 0.017 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 I N 1.232 121.797 120.570 -0.009 0.000 2.395 2 I HA 0.363 4.534 4.170 0.001 0.000 0.289 2 I C -0.097 176.024 176.117 0.006 0.000 1.023 2 I CA -0.391 60.857 61.300 -0.086 0.000 1.350 2 I CB 1.147 38.933 38.000 -0.357 0.000 1.409 2 I HN 0.051 nan 8.210 nan 0.000 0.507 3 V N 7.431 127.345 119.914 -0.001 0.000 2.732 3 V HA 0.476 4.597 4.120 0.001 0.000 0.310 3 V C -0.136 175.971 176.094 0.021 0.000 1.053 3 V CA -0.759 61.557 62.300 0.027 0.000 0.957 3 V CB 1.948 33.785 31.823 0.024 0.000 1.018 3 V HN 0.418 nan 8.190 nan 0.000 0.452 4 L N 2.707 123.952 121.223 0.037 0.000 2.333 4 L HA 0.530 4.871 4.340 0.001 0.000 0.280 4 L C -0.113 176.787 176.870 0.050 0.000 1.004 4 L CA -0.286 54.572 54.840 0.030 0.000 0.820 4 L CB 2.062 44.123 42.059 0.003 0.000 1.247 4 L HN 0.573 nan 8.230 nan 0.000 0.416 5 T N 2.410 116.997 114.554 0.055 0.000 2.781 5 T HA 0.253 4.604 4.350 0.001 0.000 0.305 5 T C -0.292 174.462 174.700 0.089 0.000 1.001 5 T CA -0.300 61.841 62.100 0.068 0.000 0.950 5 T CB 0.901 69.805 68.868 0.060 0.000 0.955 5 T HN 0.489 nan 8.240 nan 0.000 0.471 6 Q N 2.774 122.635 119.800 0.102 0.000 2.230 6 Q HA 0.611 4.952 4.340 0.001 0.000 0.253 6 Q C -0.583 175.492 176.000 0.125 0.000 0.919 6 Q CA -0.543 55.342 55.803 0.136 0.000 0.908 6 Q CB 0.785 29.612 28.738 0.149 0.000 1.245 6 Q HN 0.786 nan 8.270 nan 0.000 0.437 7 S N 2.967 118.750 115.700 0.138 0.000 2.570 7 S HA 0.701 5.172 4.470 0.001 0.000 0.270 7 S C -2.888 171.771 174.600 0.099 0.000 1.149 7 S CA -1.264 56.997 58.200 0.102 0.000 0.837 7 S CB 1.859 65.106 63.200 0.078 0.000 1.124 7 S HN 0.555 nan 8.310 nan 0.000 0.465 8 P HA 0.417 nan 4.420 nan 0.000 0.279 8 P C 0.658 177.998 177.300 0.068 0.000 1.282 8 P CA -0.347 62.789 63.100 0.061 0.000 0.788 8 P CB 0.672 32.399 31.700 0.045 0.000 1.139 9 A N -0.212 122.643 122.820 0.059 0.000 1.929 9 A HA 0.068 4.388 4.320 0.001 0.000 0.216 9 A C 1.338 178.957 177.584 0.058 0.000 1.176 9 A CA 1.453 53.525 52.037 0.058 0.000 0.628 9 A CB -0.657 18.374 19.000 0.052 0.000 0.816 9 A HN 0.595 nan 8.150 nan 0.000 0.444 10 S N -1.958 113.777 115.700 0.057 0.000 2.588 10 S HA 0.717 5.188 4.470 0.001 0.000 0.275 10 S C -1.581 173.057 174.600 0.063 0.000 1.130 10 S CA -0.526 57.712 58.200 0.064 0.000 0.855 10 S CB 1.151 64.385 63.200 0.056 0.000 1.116 10 S HN 0.315 nan 8.310 nan 0.000 0.472 11 L N 2.328 123.597 121.223 0.077 0.000 2.464 11 L HA 0.546 4.887 4.340 0.001 0.000 0.266 11 L C -0.992 175.937 176.870 0.097 0.000 0.965 11 L CA -0.427 54.455 54.840 0.070 0.000 0.833 11 L CB 2.503 44.597 42.059 0.058 0.000 1.296 11 L HN 0.642 nan 8.230 nan 0.000 0.405 12 S N 2.480 118.229 115.700 0.082 0.000 2.456 12 S HA 0.850 5.321 4.470 0.001 0.000 0.316 12 S C -0.419 174.245 174.600 0.107 0.000 1.089 12 S CA -0.528 57.731 58.200 0.099 0.000 1.101 12 S CB 1.687 64.923 63.200 0.061 0.000 0.995 12 S HN 0.652 nan 8.310 nan 0.000 0.468 13 A N 2.574 125.504 122.820 0.183 0.000 2.515 13 A HA 0.876 5.197 4.320 0.001 0.000 0.296 13 A C -0.365 177.358 177.584 0.232 0.000 1.094 13 A CA -0.756 51.373 52.037 0.152 0.000 0.718 13 A CB 1.418 20.465 19.000 0.078 0.000 1.307 13 A HN 0.596 nan 8.150 nan 0.000 0.408 14 S N -0.403 115.380 115.700 0.139 0.000 2.651 14 S HA 0.537 5.008 4.470 0.001 0.000 0.291 14 S C 0.045 174.725 174.600 0.133 0.000 1.141 14 S CA -0.575 57.716 58.200 0.153 0.000 1.027 14 S CB 1.511 64.757 63.200 0.075 0.000 1.043 14 S HN 0.670 nan 8.310 nan 0.000 0.530 15 V N 2.053 122.068 119.914 0.169 0.000 2.655 15 V HA 0.425 4.546 4.120 0.001 0.000 0.300 15 V C 1.458 177.564 176.094 0.019 0.000 1.044 15 V CA 1.495 63.850 62.300 0.091 0.000 1.095 15 V CB 0.104 32.005 31.823 0.131 0.000 0.952 15 V HN 1.286 nan 8.190 nan 0.000 0.485 16 G N 3.502 112.281 108.800 -0.035 0.000 2.232 16 G HA2 -0.184 3.777 3.960 0.001 0.000 0.226 16 G HA3 -0.184 3.777 3.960 0.001 0.000 0.226 16 G C 0.126 174.990 174.900 -0.059 0.000 0.996 16 G CA 0.116 45.190 45.100 -0.043 0.000 0.626 16 G HN 0.644 nan 8.290 nan 0.000 0.509 17 E N 0.664 120.828 120.200 -0.059 0.000 2.371 17 E HA 0.532 4.882 4.350 0.001 0.000 0.257 17 E C -0.258 176.274 176.600 -0.113 0.000 1.134 17 E CA 0.212 56.572 56.400 -0.068 0.000 0.919 17 E CB 0.739 30.414 29.700 -0.041 0.000 1.025 17 E HN 0.121 nan 8.360 nan 0.000 0.438 18 T N 1.086 115.576 114.554 -0.107 0.000 2.823 18 T HA 0.468 4.819 4.350 0.001 0.000 0.279 18 T C -0.712 173.910 174.700 -0.131 0.000 0.998 18 T CA -0.732 61.285 62.100 -0.139 0.000 0.994 18 T CB 1.073 69.868 68.868 -0.121 0.000 0.960 18 T HN 0.333 nan 8.240 nan 0.000 0.448 19 V N 0.627 120.439 119.914 -0.169 0.000 3.007 19 V HA 0.910 5.031 4.120 0.001 0.000 0.311 19 V C -0.619 175.366 176.094 -0.181 0.000 1.120 19 V CA -0.771 61.438 62.300 -0.151 0.000 0.980 19 V CB 2.191 33.923 31.823 -0.151 0.000 1.033 19 V HN 0.784 nan 8.190 nan 0.000 0.429 20 T N 4.266 118.734 114.554 -0.143 0.000 2.841 20 T HA 0.755 5.106 4.350 0.001 0.000 0.283 20 T C -0.557 174.069 174.700 -0.124 0.000 1.000 20 T CA -0.187 61.823 62.100 -0.150 0.000 0.977 20 T CB 1.364 70.172 68.868 -0.098 0.000 0.979 20 T HN 0.704 nan 8.240 nan 0.000 0.446 21 I N 3.187 123.658 120.570 -0.165 0.000 2.447 21 I HA 0.383 4.554 4.170 0.001 0.000 0.287 21 I C 0.557 176.725 176.117 0.086 0.000 1.023 21 I CA -0.783 60.483 61.300 -0.057 0.000 1.083 21 I CB 2.062 39.974 38.000 -0.147 0.000 1.245 21 I HN 0.684 nan 8.210 nan 0.000 0.434 22 T N 1.690 116.362 114.554 0.197 0.000 2.943 22 T HA 0.621 4.971 4.350 0.001 0.000 0.284 22 T C -0.606 174.325 174.700 0.384 0.000 1.015 22 T CA -0.626 61.652 62.100 0.296 0.000 1.042 22 T CB 1.755 70.720 68.868 0.161 0.000 1.055 22 T HN 0.582 nan 8.240 nan 0.000 0.500 23 c N 1.783 120.608 118.600 0.375 0.000 2.505 23 c HA 0.689 5.260 4.570 0.001 0.000 0.342 23 c C -0.127 174.093 174.090 0.217 0.000 1.121 23 c CA -0.857 55.602 56.329 0.217 0.000 1.306 23 c CB 0.813 43.324 42.510 0.001 0.000 1.897 23 c HN 1.107 nan 8.230 nan 0.000 0.446 24 R N 2.844 123.431 120.500 0.145 0.000 2.338 24 R HA 0.737 5.078 4.340 0.001 0.000 0.317 24 R C -0.220 176.134 176.300 0.090 0.000 0.968 24 R CA -0.083 56.097 56.100 0.134 0.000 0.849 24 R CB 1.004 31.358 30.300 0.089 0.000 1.128 24 R HN 0.828 nan 8.270 nan 0.000 0.448 25 A N 2.480 125.357 122.820 0.095 0.000 2.316 25 A HA 0.238 4.559 4.320 0.001 0.000 0.284 25 A C 0.902 178.487 177.584 0.002 0.000 1.115 25 A CA -0.273 51.773 52.037 0.014 0.000 0.812 25 A CB 1.002 19.982 19.000 -0.033 0.000 1.064 25 A HN 0.982 nan 8.150 nan 0.000 0.489 26 S N 1.188 116.874 115.700 -0.024 0.000 2.561 26 S HA 0.334 4.804 4.470 0.001 0.000 0.225 26 S C 0.807 175.384 174.600 -0.038 0.000 0.977 26 S CA 0.506 58.693 58.200 -0.021 0.000 0.926 26 S CB -0.288 62.901 63.200 -0.018 0.000 0.769 26 S HN 1.584 nan 8.310 nan 0.000 0.533 27 G N 0.716 109.474 108.800 -0.070 0.000 2.695 27 G HA2 0.472 4.433 3.960 0.001 0.000 0.290 27 G HA3 0.472 4.433 3.960 0.001 0.000 0.290 27 G C -1.655 173.177 174.900 -0.113 0.000 1.410 27 G CA -1.023 44.027 45.100 -0.083 0.000 0.844 27 G HN 0.128 nan 8.290 nan 0.000 0.478 28 N N 0.013 118.627 118.700 -0.143 0.000 2.452 28 N HA 0.138 4.879 4.740 0.001 0.000 0.266 28 N C 1.248 176.524 175.510 -0.389 0.000 1.175 28 N CA -0.468 52.428 53.050 -0.258 0.000 0.945 28 N CB 0.634 38.919 38.487 -0.337 0.000 1.063 28 N HN 0.504 nan 8.380 nan 0.000 0.472 29 I N -0.270 120.147 120.570 -0.255 0.000 3.956 29 I HA 0.240 4.410 4.170 0.001 0.000 0.333 29 I C -0.251 175.923 176.117 0.095 0.000 1.302 29 I CA -0.301 60.920 61.300 -0.130 0.000 1.122 29 I CB -0.335 37.569 38.000 -0.162 0.000 1.013 29 I HN 0.444 nan 8.210 nan 0.000 0.405 30 H N 1.936 121.111 119.070 0.175 0.000 2.713 30 H HA -0.204 4.352 4.556 0.001 0.000 0.311 30 H C 0.394 175.756 175.328 0.057 0.000 1.175 30 H CA 0.910 57.069 56.048 0.184 0.000 1.143 30 H CB -1.958 27.980 29.762 0.294 0.000 1.434 30 H HN 0.777 nan 8.280 nan 0.000 0.418 31 N N -2.757 115.975 118.700 0.054 0.000 2.936 31 N HA -0.234 4.507 4.740 0.001 0.000 0.236 31 N C -0.489 174.740 175.510 -0.469 0.000 0.930 31 N CA 1.428 54.307 53.050 -0.284 0.000 0.966 31 N CB -1.454 36.556 38.487 -0.794 0.000 1.090 31 N HN 0.553 nan 8.380 nan 0.000 0.592 32 Y N 0.712 121.008 120.300 -0.006 0.000 2.532 32 Y HA 0.406 4.957 4.550 0.001 0.000 0.337 32 Y C 0.271 176.231 175.900 0.100 0.000 1.274 32 Y CA -0.084 58.127 58.100 0.185 0.000 1.817 32 Y CB 0.152 38.803 38.460 0.317 0.000 1.769 32 Y HN 0.143 nan 8.280 nan 0.000 0.447 33 L N 1.918 123.180 121.223 0.064 0.000 2.464 33 L HA 0.901 5.242 4.340 0.001 0.000 0.266 33 L C -1.084 175.792 176.870 0.009 0.000 0.965 33 L CA -0.476 54.322 54.840 -0.069 0.000 0.833 33 L CB 1.436 43.178 42.059 -0.528 0.000 1.296 33 L HN 0.318 nan 8.230 nan 0.000 0.405 34 A N 3.353 126.189 122.820 0.028 0.000 2.354 34 A HA 0.863 5.184 4.320 0.001 0.000 0.321 34 A C -2.027 175.456 177.584 -0.169 0.000 1.125 34 A CA -0.465 51.578 52.037 0.011 0.000 0.799 34 A CB 0.917 19.951 19.000 0.058 0.000 1.293 34 A HN 0.727 nan 8.150 nan 0.000 0.452 35 W N -0.571 120.654 121.300 -0.125 0.000 2.761 35 W HA 0.688 5.350 4.660 0.002 0.000 0.340 35 W C -1.279 175.113 176.519 -0.211 0.000 1.072 35 W CA 0.091 57.433 57.345 -0.005 0.000 1.215 35 W CB 1.650 31.152 29.460 0.070 0.000 1.420 35 W HN 0.612 nan 8.180 nan 0.000 0.519 36 Y N 0.686 121.301 120.300 0.525 0.000 2.545 36 Y HA 0.409 4.960 4.550 0.001 0.000 0.348 36 Y C -0.257 175.822 175.900 0.298 0.000 1.002 36 Y CA -1.461 56.850 58.100 0.352 0.000 1.039 36 Y CB 2.188 40.843 38.460 0.324 0.000 1.271 36 Y HN 0.319 nan 8.280 nan 0.000 0.467 37 Q N 2.136 122.081 119.800 0.241 0.000 2.342 37 Q HA 0.457 4.798 4.340 0.001 0.000 0.267 37 Q C -1.626 174.362 176.000 -0.019 0.000 1.038 37 Q CA -0.903 54.815 55.803 -0.142 0.000 0.832 37 Q CB 2.201 30.802 28.738 -0.228 0.000 1.323 37 Q HN 0.804 nan 8.270 nan 0.000 0.448 38 Q N 3.265 123.018 119.800 -0.079 0.000 2.310 38 Q HA 0.383 4.723 4.340 0.001 0.000 0.270 38 Q C -1.547 174.435 176.000 -0.030 0.000 1.025 38 Q CA -0.515 55.300 55.803 0.020 0.000 0.772 38 Q CB 1.599 30.417 28.738 0.133 0.000 1.253 38 Q HN 0.524 nan 8.270 nan 0.000 0.450 39 K N 2.152 122.547 120.400 -0.008 0.000 2.098 39 K HA 0.256 4.577 4.320 0.001 0.000 0.258 39 K C -0.587 176.026 176.600 0.022 0.000 0.973 39 K CA -0.714 55.579 56.287 0.009 0.000 0.898 39 K CB 1.202 33.718 32.500 0.027 0.000 1.057 39 K HN 0.581 nan 8.250 nan 0.000 0.447 40 Q N 0.799 120.617 119.800 0.030 0.000 3.163 40 Q HA -0.140 4.201 4.340 0.001 0.000 0.351 40 Q C 0.529 176.539 176.000 0.018 0.000 1.102 40 Q CA 1.055 56.874 55.803 0.026 0.000 1.201 40 Q CB -0.541 28.213 28.738 0.026 0.000 0.958 40 Q HN 0.928 nan 8.270 nan 0.000 0.419 41 G N 2.356 111.164 108.800 0.012 0.000 2.314 41 G HA2 -0.253 3.708 3.960 0.001 0.000 0.292 41 G HA3 -0.253 3.708 3.960 0.001 0.000 0.292 41 G C -0.442 174.460 174.900 0.002 0.000 1.059 41 G CA 0.011 45.113 45.100 0.004 0.000 0.982 41 G HN 0.382 nan 8.290 nan 0.000 0.505 42 K N -0.598 119.803 120.400 0.001 0.000 2.509 42 K HA 0.643 4.964 4.320 0.001 0.000 0.266 42 K C 0.230 176.825 176.600 -0.009 0.000 0.987 42 K CA -0.711 55.577 56.287 0.002 0.000 0.868 42 K CB 1.425 33.933 32.500 0.013 0.000 1.421 42 K HN 0.146 nan 8.250 nan 0.000 0.444 43 S N 1.895 117.589 115.700 -0.010 0.000 2.600 43 S HA 0.349 4.820 4.470 0.001 0.000 0.265 43 S C -2.217 172.380 174.600 -0.004 0.000 1.325 43 S CA -0.786 57.398 58.200 -0.027 0.000 1.002 43 S CB 0.144 63.334 63.200 -0.018 0.000 0.921 43 S HN 0.304 nan 8.310 nan 0.000 0.554 44 P HA 0.201 nan 4.420 nan 0.000 0.272 44 P C -0.844 176.538 177.300 0.138 0.000 1.230 44 P CA -0.361 62.768 63.100 0.050 0.000 0.788 44 P CB 0.403 32.060 31.700 -0.071 0.000 0.949 45 Q N 1.427 121.361 119.800 0.223 0.000 2.323 45 Q HA 0.394 4.735 4.340 0.001 0.000 0.271 45 Q C -1.310 174.858 176.000 0.279 0.000 1.048 45 Q CA -1.090 54.836 55.803 0.204 0.000 0.792 45 Q CB 1.464 30.261 28.738 0.098 0.000 1.280 45 Q HN 0.269 nan 8.270 nan 0.000 0.441 46 L N 4.745 126.116 121.223 0.247 0.000 2.513 46 L HA 0.048 4.389 4.340 0.001 0.000 0.272 46 L C -0.299 176.567 176.870 -0.008 0.000 1.187 46 L CA 0.886 55.752 54.840 0.044 0.000 0.895 46 L CB 0.315 42.404 42.059 0.049 0.000 1.147 46 L HN 0.901 nan 8.230 nan 0.000 0.483 47 L N 4.610 125.795 121.223 -0.063 0.000 2.435 47 L HA 0.312 4.653 4.340 0.001 0.000 0.195 47 L C -0.259 176.600 176.870 -0.018 0.000 1.072 47 L CA 0.070 54.856 54.840 -0.090 0.000 0.833 47 L CB 0.301 42.252 42.059 -0.180 0.000 1.081 47 L HN 0.392 nan 8.230 nan 0.000 0.485 48 V N -0.374 119.571 119.914 0.051 0.000 2.760 48 V HA 0.359 4.480 4.120 0.001 0.000 0.309 48 V C -1.267 174.923 176.094 0.159 0.000 1.077 48 V CA -0.772 61.583 62.300 0.092 0.000 0.910 48 V CB 1.775 33.697 31.823 0.165 0.000 1.008 48 V HN 0.232 nan 8.190 nan 0.000 0.424 49 Y N 1.482 121.809 120.300 0.046 0.000 2.634 49 Y HA 0.741 5.292 4.550 0.001 0.000 0.340 49 Y C -0.074 175.902 175.900 0.126 0.000 1.058 49 Y CA -2.041 56.079 58.100 0.033 0.000 1.081 49 Y CB 0.738 39.173 38.460 -0.041 0.000 1.295 49 Y HN 0.526 nan 8.280 nan 0.000 0.487 50 Y N 1.870 122.226 120.300 0.093 0.000 3.152 50 Y HA -0.345 4.206 4.550 0.001 0.000 0.212 50 Y C 1.025 176.900 175.900 -0.042 0.000 1.198 50 Y CA 1.588 59.665 58.100 -0.038 0.000 1.220 50 Y CB -1.712 36.708 38.460 -0.068 0.000 1.326 50 Y HN 1.041 nan 8.280 nan 0.000 0.562 51 T N -3.540 110.997 114.554 -0.028 0.000 11.675 51 T HA -0.362 3.989 4.350 0.001 0.000 0.407 51 T C 1.005 175.757 174.700 0.087 0.000 1.535 51 T CA 2.953 65.104 62.100 0.085 0.000 2.503 51 T CB -1.430 67.460 68.868 0.036 0.000 2.785 51 T HN 0.971 nan 8.240 nan 0.000 0.895 52 T N -2.161 112.380 114.554 -0.022 0.000 2.993 52 T HA 0.281 4.632 4.350 0.001 0.000 0.260 52 T C 0.539 175.170 174.700 -0.116 0.000 0.939 52 T CA 0.536 62.610 62.100 -0.043 0.000 0.886 52 T CB 0.404 69.251 68.868 -0.034 0.000 1.209 52 T HN 0.410 nan 8.240 nan 0.000 0.518 53 T N 4.350 118.743 114.554 -0.269 0.000 2.752 53 T HA 0.506 4.857 4.350 0.001 0.000 0.295 53 T C -0.177 174.310 174.700 -0.355 0.000 0.923 53 T CA -0.500 61.346 62.100 -0.422 0.000 1.112 53 T CB 0.444 68.769 68.868 -0.907 0.000 0.884 53 T HN 0.052 nan 8.240 nan 0.000 0.525 54 L N 3.199 124.339 121.223 -0.137 0.000 2.439 54 L HA 0.452 4.793 4.340 0.001 0.000 0.269 54 L C 0.876 177.772 176.870 0.043 0.000 1.179 54 L CA 0.127 54.949 54.840 -0.029 0.000 0.828 54 L CB -0.028 42.040 42.059 0.015 0.000 1.106 54 L HN 0.798 nan 8.230 nan 0.000 0.467 55 A N 2.468 125.350 122.820 0.103 0.000 2.287 55 A HA 0.264 4.585 4.320 0.001 0.000 0.273 55 A C -0.160 177.487 177.584 0.106 0.000 1.091 55 A CA -0.695 51.450 52.037 0.180 0.000 0.817 55 A CB 0.020 19.101 19.000 0.135 0.000 1.069 55 A HN 0.737 nan 8.150 nan 0.000 0.492 56 D N -0.039 120.421 120.400 0.100 0.000 2.488 56 D HA 0.324 4.965 4.640 0.001 0.000 0.238 56 D C 1.287 177.619 176.300 0.053 0.000 1.138 56 D CA 2.007 56.047 54.000 0.067 0.000 0.873 56 D CB 0.738 41.570 40.800 0.054 0.000 1.183 56 D HN 1.079 nan 8.370 nan 0.000 0.458 57 G N 1.246 110.075 108.800 0.049 0.000 2.225 57 G HA2 -0.290 3.670 3.960 0.001 0.000 0.254 57 G HA3 -0.290 3.670 3.960 0.001 0.000 0.254 57 G C 0.441 175.373 174.900 0.054 0.000 0.988 57 G CA 0.114 45.242 45.100 0.047 0.000 0.625 57 G HN 0.519 nan 8.290 nan 0.000 0.527 58 V N 4.189 124.135 119.914 0.053 0.000 2.508 58 V HA 0.384 4.505 4.120 0.001 0.000 0.281 58 V C -0.799 175.369 176.094 0.124 0.000 1.041 58 V CA -0.942 61.394 62.300 0.060 0.000 1.016 58 V CB 0.988 32.813 31.823 0.003 0.000 0.984 58 V HN 0.341 nan 8.190 nan 0.000 0.478 59 P HA 0.059 nan 4.420 nan 0.000 0.268 59 P C 0.754 178.173 177.300 0.198 0.000 1.205 59 P CA -0.058 63.151 63.100 0.181 0.000 0.771 59 P CB 0.739 32.552 31.700 0.188 0.000 0.858 60 S N 2.297 118.052 115.700 0.091 0.000 2.595 60 S HA -0.142 4.328 4.470 0.001 0.000 0.235 60 S C 1.431 176.029 174.600 -0.003 0.000 0.974 60 S CA 0.179 58.410 58.200 0.051 0.000 0.942 60 S CB -0.778 62.432 63.200 0.017 0.000 0.766 60 S HN 0.613 nan 8.310 nan 0.000 0.536 61 R N -0.385 120.078 120.500 -0.062 0.000 2.316 61 R HA 0.188 4.529 4.340 0.001 0.000 0.202 61 R C -0.551 175.533 176.300 -0.360 0.000 1.029 61 R CA 0.206 56.170 56.100 -0.226 0.000 1.018 61 R CB -0.478 29.635 30.300 -0.313 0.000 0.888 61 R HN 0.387 nan 8.270 nan 0.000 0.471 62 F N 2.114 122.009 119.950 -0.092 0.000 2.410 62 F HA 0.292 4.820 4.527 0.001 0.000 0.349 62 F C 0.290 176.013 175.800 -0.129 0.000 1.117 62 F CA -0.468 57.454 58.000 -0.131 0.000 1.104 62 F CB 1.717 40.658 39.000 -0.097 0.000 1.122 62 F HN 0.034 nan 8.300 nan 0.000 0.483 63 S N 1.656 117.348 115.700 -0.013 0.000 2.547 63 S HA 0.867 5.338 4.470 0.001 0.000 0.281 63 S C -0.567 173.977 174.600 -0.094 0.000 1.118 63 S CA -0.869 57.304 58.200 -0.044 0.000 0.947 63 S CB 1.604 64.764 63.200 -0.066 0.000 1.053 63 S HN 0.876 nan 8.310 nan 0.000 0.482 64 G N 1.009 109.773 108.800 -0.061 0.000 2.420 64 G HA2 0.708 4.669 3.960 0.001 0.000 0.331 64 G HA3 0.708 4.669 3.960 0.001 0.000 0.331 64 G C -0.502 174.404 174.900 0.009 0.000 1.168 64 G CA -0.601 44.475 45.100 -0.040 0.000 0.936 64 G HN 1.434 nan 8.290 nan 0.000 0.479 65 S N -0.037 115.687 115.700 0.040 0.000 2.638 65 S HA 0.941 5.412 4.470 0.001 0.000 0.274 65 S C 0.222 174.820 174.600 -0.003 0.000 1.157 65 S CA 0.099 58.301 58.200 0.004 0.000 0.826 65 S CB 1.917 65.092 63.200 -0.042 0.000 1.139 65 S HN 1.925 nan 8.310 nan 0.000 0.474 66 G N -0.036 108.671 108.800 -0.155 0.000 2.445 66 G HA2 0.514 4.474 3.960 0.001 0.000 0.104 66 G HA3 0.514 4.474 3.960 0.001 0.000 0.104 66 G C -0.316 174.240 174.900 -0.573 0.000 0.958 66 G CA 0.326 45.127 45.100 -0.498 0.000 1.324 66 G HN 1.928 nan 8.290 nan 0.000 0.549 67 S N -0.837 114.474 115.700 -0.649 0.000 3.273 67 S HA 0.379 4.850 4.470 0.001 0.000 0.842 67 S C 1.520 175.896 174.600 -0.373 0.000 1.077 67 S CA 1.216 59.213 58.200 -0.338 0.000 1.159 67 S CB -1.017 62.070 63.200 -0.188 0.000 0.798 67 S HN 2.823 nan 8.310 nan 0.000 0.271 68 G N 1.942 110.680 108.800 -0.103 0.000 2.774 68 G HA2 -0.411 3.550 3.960 0.001 0.000 0.342 68 G HA3 -0.411 3.550 3.960 0.001 0.000 0.342 68 G C 0.959 175.895 174.900 0.060 0.000 1.185 68 G CA 2.286 47.355 45.100 -0.052 0.000 0.956 68 G HN 2.351 nan 8.290 nan 0.000 0.561 69 T N -2.658 111.900 114.554 0.008 0.000 3.016 69 T HA 0.532 4.883 4.350 0.001 0.000 0.271 69 T C 0.592 175.382 174.700 0.150 0.000 0.968 69 T CA 1.198 63.386 62.100 0.147 0.000 0.891 69 T CB 0.784 69.685 68.868 0.055 0.000 1.149 69 T HN 0.731 nan 8.240 nan 0.000 0.524 70 Q N 0.423 120.162 119.800 -0.101 0.000 2.322 70 Q HA 0.612 4.953 4.340 0.001 0.000 0.265 70 Q C -1.947 173.863 176.000 -0.317 0.000 0.985 70 Q CA -0.802 54.974 55.803 -0.045 0.000 0.849 70 Q CB 1.092 29.806 28.738 -0.040 0.000 1.274 70 Q HN 0.470 nan 8.270 nan 0.000 0.449 71 Y N 0.553 120.916 120.300 0.104 0.000 2.499 71 Y HA 0.655 5.206 4.550 0.001 0.000 0.347 71 Y C -0.424 175.663 175.900 0.312 0.000 0.987 71 Y CA -0.684 57.530 58.100 0.191 0.000 1.044 71 Y CB 2.710 41.290 38.460 0.199 0.000 1.245 71 Y HN 0.567 nan 8.280 nan 0.000 0.461 72 S N 2.420 118.346 115.700 0.377 0.000 2.549 72 S HA 0.663 5.134 4.470 0.001 0.000 0.280 72 S C -1.906 172.623 174.600 -0.119 0.000 1.109 72 S CA -0.726 57.574 58.200 0.167 0.000 0.905 72 S CB 2.252 65.461 63.200 0.015 0.000 1.081 72 S HN 0.509 nan 8.310 nan 0.000 0.477 73 L N 2.175 123.057 121.223 -0.568 0.000 2.333 73 L HA 0.670 5.011 4.340 0.001 0.000 0.280 73 L C -0.724 175.854 176.870 -0.487 0.000 1.004 73 L CA -0.166 54.154 54.840 -0.867 0.000 0.820 73 L CB 1.308 42.380 42.059 -1.645 0.000 1.247 73 L HN 0.699 nan 8.230 nan 0.000 0.416 74 K N 5.471 125.672 120.400 -0.332 0.000 2.324 74 K HA 0.654 4.975 4.320 0.001 0.000 0.253 74 K C -1.541 174.880 176.600 -0.297 0.000 0.932 74 K CA -0.627 55.499 56.287 -0.267 0.000 0.799 74 K CB 1.381 33.766 32.500 -0.192 0.000 1.154 74 K HN 0.685 nan 8.250 nan 0.000 0.425 75 I N 3.106 123.465 120.570 -0.352 0.000 2.410 75 I HA 0.244 4.415 4.170 0.001 0.000 0.286 75 I C -0.844 175.050 176.117 -0.373 0.000 1.009 75 I CA -0.919 60.079 61.300 -0.503 0.000 1.111 75 I CB 1.829 39.461 38.000 -0.613 0.000 1.262 75 I HN 0.557 nan 8.210 nan 0.000 0.443 76 N N 3.541 122.033 118.700 -0.346 0.000 2.456 76 N HA 0.287 5.027 4.740 0.001 0.000 0.288 76 N C -0.354 175.014 175.510 -0.238 0.000 1.059 76 N CA -0.203 52.703 53.050 -0.239 0.000 0.946 76 N CB 1.234 39.610 38.487 -0.185 0.000 1.150 76 N HN 0.540 nan 8.380 nan 0.000 0.479 77 S N 0.751 116.343 115.700 -0.180 0.000 3.386 77 S HA -0.168 4.303 4.470 0.001 0.000 0.403 77 S C -0.225 174.260 174.600 -0.191 0.000 0.893 77 S CA 0.008 58.118 58.200 -0.150 0.000 1.336 77 S CB -1.583 61.547 63.200 -0.116 0.000 0.925 77 S HN 0.546 nan 8.310 nan 0.000 0.589 78 L N 0.251 121.340 121.223 -0.225 0.000 2.453 78 L HA 0.563 4.903 4.340 0.001 0.000 0.272 78 L C 0.482 177.227 176.870 -0.208 0.000 1.182 78 L CA 0.298 54.963 54.840 -0.292 0.000 0.858 78 L CB 0.547 42.363 42.059 -0.405 0.000 1.120 78 L HN 0.222 nan 8.230 nan 0.000 0.474 79 Q N 3.443 123.128 119.800 -0.192 0.000 2.215 79 Q HA 0.384 4.725 4.340 0.001 0.000 0.256 79 Q C -1.772 174.233 176.000 0.008 0.000 0.972 79 Q CA -2.172 53.595 55.803 -0.060 0.000 0.889 79 Q CB 1.401 30.124 28.738 -0.026 0.000 1.281 79 Q HN 0.430 nan 8.270 nan 0.000 0.456 80 P HA -0.224 nan 4.420 nan 0.000 0.216 80 P C 0.860 178.374 177.300 0.356 0.000 1.154 80 P CA 1.564 64.886 63.100 0.369 0.000 0.865 80 P CB 0.324 32.150 31.700 0.210 0.000 0.789 81 E N -1.015 119.301 120.200 0.194 0.000 2.511 81 E HA -0.126 4.225 4.350 0.001 0.000 0.196 81 E C 0.628 177.341 176.600 0.190 0.000 1.066 81 E CA 0.875 57.385 56.400 0.183 0.000 0.871 81 E CB -0.810 28.970 29.700 0.134 0.000 0.863 81 E HN 0.263 nan 8.360 nan 0.000 0.520 82 D N 0.538 121.010 120.400 0.121 0.000 2.249 82 D HA 0.046 4.687 4.640 0.001 0.000 0.205 82 D C 0.145 176.542 176.300 0.160 0.000 0.962 82 D CA 0.155 54.234 54.000 0.131 0.000 0.860 82 D CB -0.231 40.513 40.800 -0.094 0.000 0.955 82 D HN 0.140 nan 8.370 nan 0.000 0.505 83 F N 0.640 120.694 119.950 0.173 0.000 2.553 83 F HA 0.377 4.905 4.527 0.001 0.000 0.356 83 F C 1.721 177.581 175.800 0.099 0.000 1.142 83 F CA 0.851 58.941 58.000 0.151 0.000 1.322 83 F CB 0.552 39.607 39.000 0.092 0.000 1.126 83 F HN 0.025 nan 8.300 nan 0.000 0.599 84 G N 0.601 109.560 108.800 0.265 0.000 2.320 84 G HA2 0.244 4.205 3.960 0.001 0.000 0.274 84 G HA3 0.244 4.205 3.960 0.001 0.000 0.274 84 G C -1.576 173.314 174.900 -0.018 0.000 1.324 84 G CA -0.971 44.169 45.100 0.067 0.000 0.957 84 G HN 0.651 nan 8.290 nan 0.000 0.481 85 S N -0.835 114.770 115.700 -0.158 0.000 2.578 85 S HA 0.833 5.304 4.470 0.001 0.000 0.301 85 S C -1.469 172.848 174.600 -0.473 0.000 1.091 85 S CA -0.319 57.766 58.200 -0.191 0.000 1.032 85 S CB 1.417 64.558 63.200 -0.100 0.000 1.064 85 S HN 0.517 nan 8.310 nan 0.000 0.508 86 Y N 0.485 120.691 120.300 -0.156 0.000 2.442 86 Y HA 0.575 5.126 4.550 0.001 0.000 0.344 86 Y C -1.002 174.769 175.900 -0.215 0.000 0.976 86 Y CA -0.774 57.331 58.100 0.008 0.000 1.040 86 Y CB 1.352 39.905 38.460 0.155 0.000 1.228 86 Y HN 0.592 nan 8.280 nan 0.000 0.451 87 Y N 1.247 121.870 120.300 0.538 0.000 2.492 87 Y HA 0.583 5.134 4.550 0.001 0.000 0.346 87 Y C -0.188 175.937 175.900 0.375 0.000 0.997 87 Y CA -1.371 56.980 58.100 0.419 0.000 1.025 87 Y CB 1.672 40.338 38.460 0.343 0.000 1.263 87 Y HN 0.780 nan 8.280 nan 0.000 0.454 88 c N 1.304 119.983 118.600 0.133 0.000 2.397 88 c HA 0.873 5.444 4.570 0.001 0.000 0.343 88 c C -0.676 173.354 174.090 -0.100 0.000 1.188 88 c CA -0.611 55.472 56.329 -0.409 0.000 1.992 88 c CB 1.291 43.120 42.510 -1.135 0.000 2.358 88 c HN 0.936 nan 8.230 nan 0.000 0.518 89 Q N 1.488 121.166 119.800 -0.204 0.000 2.345 89 Q HA 0.438 4.779 4.340 0.001 0.000 0.275 89 Q C -1.159 174.640 176.000 -0.335 0.000 1.063 89 Q CA -0.322 55.206 55.803 -0.459 0.000 0.819 89 Q CB 1.760 30.070 28.738 -0.714 0.000 1.356 89 Q HN 1.059 nan 8.270 nan 0.000 0.418 90 H N 1.567 120.378 119.070 -0.431 0.000 2.544 90 H HA 0.423 4.979 4.556 0.001 0.000 0.342 90 H C -1.125 173.982 175.328 -0.368 0.000 1.185 90 H CA -0.595 55.305 56.048 -0.247 0.000 1.264 90 H CB 1.030 30.663 29.762 -0.214 0.000 1.607 90 H HN 0.705 nan 8.280 nan 0.000 0.550 91 F N 0.034 120.056 119.950 0.120 0.000 2.837 91 F HA 0.330 4.858 4.527 0.002 0.000 0.328 91 F C 1.610 177.465 175.800 0.091 0.000 1.173 91 F CA 0.090 58.117 58.000 0.046 0.000 1.160 91 F CB 0.615 39.665 39.000 0.083 0.000 1.115 91 F HN 0.758 nan 8.300 nan 0.000 0.512 92 A N -0.142 122.964 122.820 0.476 0.000 2.067 92 A HA 0.192 4.513 4.320 0.001 0.000 0.219 92 A C 1.094 178.728 177.584 0.084 0.000 1.158 92 A CA 1.569 53.725 52.037 0.198 0.000 0.661 92 A CB -0.300 18.763 19.000 0.106 0.000 0.801 92 A HN 0.370 nan 8.150 nan 0.000 0.452 93 S N -3.301 112.485 115.700 0.142 0.000 2.654 93 S HA 0.448 4.919 4.470 0.001 0.000 0.267 93 S C -0.555 174.082 174.600 0.063 0.000 1.151 93 S CA -0.179 58.057 58.200 0.061 0.000 0.873 93 S CB 0.353 63.585 63.200 0.053 0.000 1.181 93 S HN 0.916 nan 8.310 nan 0.000 0.489 94 T N 0.206 114.771 114.554 0.019 0.000 2.855 94 T HA 0.829 5.180 4.350 0.001 0.000 0.281 94 T C -2.835 171.869 174.700 0.006 0.000 1.007 94 T CA -1.416 60.673 62.100 -0.018 0.000 1.009 94 T CB 0.954 69.804 68.868 -0.030 0.000 0.983 94 T HN 0.716 nan 8.240 nan 0.000 0.455 95 P HA 0.483 nan 4.420 nan 0.000 0.282 95 P C -0.725 176.496 177.300 -0.131 0.000 1.249 95 P CA -0.755 62.308 63.100 -0.061 0.000 0.806 95 P CB 0.953 32.628 31.700 -0.042 0.000 0.984 96 R N 0.697 120.995 120.500 -0.337 0.000 2.531 96 R HA 0.643 4.984 4.340 0.001 0.000 0.273 96 R C 0.672 176.619 176.300 -0.588 0.000 1.070 96 R CA 0.084 55.717 56.100 -0.779 0.000 1.112 96 R CB 0.486 30.262 30.300 -0.875 0.000 1.049 96 R HN 0.692 nan 8.270 nan 0.000 0.508 97 T N -2.027 112.093 114.554 -0.723 0.000 2.864 97 T HA 0.684 5.035 4.350 0.001 0.000 0.299 97 T C -0.865 173.546 174.700 -0.481 0.000 1.166 97 T CA -0.752 61.151 62.100 -0.329 0.000 1.007 97 T CB 0.956 69.789 68.868 -0.058 0.000 1.219 97 T HN 0.193 nan 8.240 nan 0.000 0.506 98 F N -0.250 119.627 119.950 -0.123 0.000 2.575 98 F HA 0.759 5.286 4.527 0.000 0.000 0.330 98 F C 1.170 176.975 175.800 0.008 0.000 1.056 98 F CA -0.509 57.451 58.000 -0.067 0.000 0.964 98 F CB 1.802 40.755 39.000 -0.079 0.000 1.258 98 F HN 1.037 nan 8.300 nan 0.000 0.484 99 G N -0.327 108.623 108.800 0.250 0.000 2.562 99 G HA2 0.403 4.363 3.960 0.001 0.000 0.275 99 G HA3 0.403 4.363 3.960 0.001 0.000 0.275 99 G C 0.884 175.960 174.900 0.293 0.000 1.196 99 G CA -0.280 44.933 45.100 0.188 0.000 0.908 99 G HN 0.929 nan 8.290 nan 0.000 0.524 100 G N -1.205 107.721 108.800 0.209 0.000 2.559 100 G HA2 0.447 4.408 3.960 0.001 0.000 0.216 100 G HA3 0.447 4.408 3.960 0.001 0.000 0.216 100 G C 1.006 176.045 174.900 0.232 0.000 1.126 100 G CA 0.999 46.226 45.100 0.212 0.000 0.778 100 G HN 1.981 nan 8.290 nan 0.000 0.543 101 G N -2.077 106.806 108.800 0.137 0.000 2.712 101 G HA2 0.196 4.157 3.960 0.001 0.000 0.686 101 G HA3 0.196 4.157 3.960 0.001 0.000 0.686 101 G C -0.621 174.231 174.900 -0.081 0.000 1.181 101 G CA -0.380 44.579 45.100 -0.235 0.000 0.762 101 G HN 0.636 nan 8.290 nan 0.000 0.641 102 T N 2.015 116.510 114.554 -0.098 0.000 2.881 102 T HA 0.615 4.966 4.350 0.001 0.000 0.290 102 T C -0.273 174.460 174.700 0.055 0.000 1.000 102 T CA -0.676 61.450 62.100 0.044 0.000 0.978 102 T CB 1.681 70.626 68.868 0.128 0.000 0.997 102 T HN 0.562 nan 8.240 nan 0.000 0.443 103 K N 2.314 122.759 120.400 0.074 0.000 2.240 103 K HA 0.576 4.897 4.320 0.001 0.000 0.271 103 K C -0.868 175.827 176.600 0.157 0.000 1.018 103 K CA -0.686 55.660 56.287 0.098 0.000 0.874 103 K CB 0.868 33.411 32.500 0.073 0.000 1.098 103 K HN 0.379 nan 8.250 nan 0.000 0.458 104 L N 3.628 124.994 121.223 0.238 0.000 2.272 104 L HA 0.409 4.750 4.340 0.001 0.000 0.289 104 L C -0.518 176.576 176.870 0.373 0.000 1.032 104 L CA 0.196 55.205 54.840 0.281 0.000 0.810 104 L CB 0.532 42.780 42.059 0.316 0.000 1.205 104 L HN 0.776 nan 8.230 nan 0.000 0.422 105 E N 4.323 124.727 120.200 0.339 0.000 2.392 105 E HA 0.473 4.824 4.350 0.001 0.000 0.269 105 E C -0.962 175.747 176.600 0.182 0.000 0.924 105 E CA -1.054 55.496 56.400 0.251 0.000 0.784 105 E CB 1.583 31.336 29.700 0.088 0.000 1.292 105 E HN 0.541 nan 8.360 nan 0.000 0.447 106 I N 2.001 122.402 120.570 -0.282 0.000 2.668 106 I HA 0.029 4.200 4.170 0.001 0.000 0.285 106 I C 0.847 176.912 176.117 -0.088 0.000 1.168 106 I CA 0.131 61.201 61.300 -0.383 0.000 1.424 106 I CB 0.103 37.739 38.000 -0.606 0.000 1.377 106 I HN 0.498 nan 8.210 nan 0.000 0.560 107 K N 0.000 120.408 120.400 0.014 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.301 56.287 0.024 0.000 0.838 107 K CB 0.000 32.534 32.500 0.056 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543