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 1i7r_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.310 176.300 0.016 0.000 1.140 0 M CA 0.000 55.306 55.300 0.010 0.000 0.988 0 M CB 0.000 32.615 32.600 0.025 0.000 1.302 1 I N 2.572 123.142 120.570 -0.001 0.000 2.692 1 I HA 0.135 4.349 4.170 0.072 0.000 0.284 1 I C 0.087 176.246 176.117 0.071 0.000 1.159 1 I CA 0.802 62.102 61.300 -0.001 0.000 1.423 1 I CB 0.689 38.641 38.000 -0.081 0.000 1.380 1 I HN 0.591 nan 8.210 nan 0.000 0.580 2 Q N 6.590 126.452 119.800 0.102 0.000 2.263 2 Q HA 0.483 4.866 4.340 0.072 0.000 0.262 2 Q C -1.348 174.767 176.000 0.192 0.000 0.984 2 Q CA -0.823 55.090 55.803 0.184 0.000 0.813 2 Q CB 2.449 31.272 28.738 0.142 0.000 1.299 2 Q HN 0.553 nan 8.270 nan 0.000 0.428 3 R N 0.913 121.577 120.500 0.272 0.000 2.561 3 R HA 0.452 4.836 4.340 0.072 0.000 0.297 3 R C -0.613 175.801 176.300 0.191 0.000 0.969 3 R CA -0.722 55.501 56.100 0.205 0.000 0.879 3 R CB 2.347 32.758 30.300 0.185 0.000 1.178 3 R HN 0.333 nan 8.270 nan 0.000 0.445 4 T N 4.198 118.824 114.554 0.120 0.000 2.832 4 T HA 0.254 4.647 4.350 0.072 0.000 0.296 4 T C -2.127 172.590 174.700 0.028 0.000 0.968 4 T CA -1.688 60.443 62.100 0.051 0.000 1.107 4 T CB 0.619 69.526 68.868 0.066 0.000 0.916 4 T HN 0.310 nan 8.240 nan 0.000 0.517 5 P HA 0.194 nan 4.420 nan 0.000 0.271 5 P C -0.634 176.675 177.300 0.015 0.000 1.220 5 P CA -0.227 62.870 63.100 -0.005 0.000 0.768 5 P CB 0.503 32.049 31.700 -0.256 0.000 0.848 6 K N 3.272 123.709 120.400 0.062 0.000 2.218 6 K HA 0.484 4.847 4.320 0.072 0.000 0.276 6 K C 0.094 176.722 176.600 0.047 0.000 1.022 6 K CA -0.497 55.822 56.287 0.054 0.000 0.946 6 K CB 0.680 33.221 32.500 0.067 0.000 1.000 6 K HN 0.452 nan 8.250 nan 0.000 0.468 7 I N 2.205 122.812 120.570 0.062 0.000 2.498 7 I HA 0.196 4.410 4.170 0.072 0.000 0.290 7 I C -0.607 175.597 176.117 0.145 0.000 1.032 7 I CA -0.652 60.698 61.300 0.083 0.000 1.073 7 I CB 1.969 39.997 38.000 0.046 0.000 1.251 7 I HN 0.364 nan 8.210 nan 0.000 0.426 8 Q N 4.998 124.941 119.800 0.238 0.000 2.292 8 Q HA 0.513 4.897 4.340 0.072 0.000 0.270 8 Q C -1.348 174.932 176.000 0.466 0.000 1.024 8 Q CA -0.635 55.356 55.803 0.314 0.000 0.768 8 Q CB 3.623 32.531 28.738 0.282 0.000 1.250 8 Q HN 0.513 nan 8.270 nan 0.000 0.447 9 V N 5.252 125.409 119.914 0.404 0.000 2.398 9 V HA 0.741 4.904 4.120 0.072 0.000 0.286 9 V C -1.690 174.712 176.094 0.515 0.000 1.026 9 V CA -0.131 62.374 62.300 0.342 0.000 0.868 9 V CB 0.601 32.556 31.823 0.221 0.000 0.982 9 V HN 0.740 nan 8.190 nan 0.000 0.443 10 Y N 2.528 122.911 120.300 0.139 0.000 2.713 10 Y HA 0.786 5.378 4.550 0.071 0.000 0.335 10 Y C -0.581 175.334 175.900 0.025 0.000 1.222 10 Y CA -0.780 57.446 58.100 0.211 0.000 1.061 10 Y CB 0.696 39.275 38.460 0.197 0.000 1.314 10 Y HN 0.666 nan 8.280 nan 0.000 0.453 11 S N 0.730 116.589 115.700 0.266 0.000 2.638 11 S HA 0.482 4.995 4.470 0.072 0.000 0.298 11 S C 0.717 175.434 174.600 0.194 0.000 1.111 11 S CA -0.518 57.763 58.200 0.134 0.000 1.027 11 S CB 2.308 65.703 63.200 0.324 0.000 1.064 11 S HN 1.042 nan 8.310 nan 0.000 0.525 12 R N 0.627 121.195 120.500 0.113 0.000 2.073 12 R HA -0.043 4.340 4.340 0.072 0.000 0.234 12 R C 0.168 176.404 176.300 -0.107 0.000 1.134 12 R CA 1.203 57.288 56.100 -0.025 0.000 0.952 12 R CB -0.198 30.042 30.300 -0.099 0.000 0.850 12 R HN 0.784 nan 8.270 nan 0.000 0.433 13 H N -0.292 118.867 119.070 0.150 0.000 2.616 13 H HA 0.317 4.917 4.556 0.073 0.000 0.353 13 H C -2.312 173.111 175.328 0.158 0.000 1.170 13 H CA -2.606 53.517 56.048 0.124 0.000 1.212 13 H CB 1.396 31.213 29.762 0.092 0.000 1.653 13 H HN 0.073 nan 8.280 nan 0.000 0.537 14 P HA 0.001 nan 4.420 nan 0.000 0.260 14 P C -0.455 176.973 177.300 0.213 0.000 1.185 14 P CA -0.010 63.217 63.100 0.212 0.000 0.763 14 P CB 0.092 31.879 31.700 0.145 0.000 0.776 15 A N 4.071 127.053 122.820 0.270 0.000 2.567 15 A HA 0.055 4.419 4.320 0.072 0.000 0.240 15 A C 0.260 177.924 177.584 0.133 0.000 1.053 15 A CA 0.489 52.680 52.037 0.257 0.000 0.755 15 A CB -0.329 18.938 19.000 0.444 0.000 0.978 15 A HN 0.575 nan 8.150 nan 0.000 0.507 16 E N 2.132 122.373 120.200 0.068 0.000 2.302 16 E HA 0.137 4.530 4.350 0.072 0.000 0.263 16 E C -1.134 175.466 176.600 -0.000 0.000 0.897 16 E CA -0.931 55.487 56.400 0.029 0.000 0.809 16 E CB 1.054 30.759 29.700 0.008 0.000 1.270 16 E HN 0.742 nan 8.360 nan 0.000 0.410 17 N N 1.250 119.961 118.700 0.017 0.000 2.357 17 N HA -0.008 4.775 4.740 0.072 0.000 0.257 17 N C 1.097 176.597 175.510 -0.017 0.000 1.250 17 N CA 1.627 54.682 53.050 0.009 0.000 0.862 17 N CB 0.867 39.370 38.487 0.027 0.000 1.066 17 N HN 0.931 nan 8.380 nan 0.000 0.468 18 G N 1.258 110.037 108.800 -0.035 0.000 2.179 18 G HA2 -0.293 3.710 3.960 0.072 0.000 0.260 18 G HA3 -0.293 3.710 3.960 0.072 0.000 0.260 18 G C -0.217 174.644 174.900 -0.065 0.000 0.977 18 G CA 0.193 45.268 45.100 -0.042 0.000 0.641 18 G HN 0.572 nan 8.290 nan 0.000 0.533 19 K N 1.255 121.601 120.400 -0.090 0.000 2.244 19 K HA 0.564 4.927 4.320 0.072 0.000 0.260 19 K C 0.565 177.070 176.600 -0.158 0.000 0.951 19 K CA 0.001 56.227 56.287 -0.101 0.000 0.826 19 K CB 1.942 34.394 32.500 -0.080 0.000 1.108 19 K HN 0.446 nan 8.250 nan 0.000 0.433 20 S N 2.296 117.915 115.700 -0.136 0.000 2.568 20 S HA 0.076 4.589 4.470 0.072 0.000 0.282 20 S C 0.015 174.545 174.600 -0.117 0.000 1.338 20 S CA -0.159 57.948 58.200 -0.155 0.000 1.045 20 S CB 0.601 63.742 63.200 -0.097 0.000 0.873 20 S HN 0.895 nan 8.310 nan 0.000 0.516 21 N N 0.107 118.740 118.700 -0.111 0.000 3.496 21 N HA 0.480 5.263 4.740 0.072 0.000 0.331 21 N C -2.093 173.553 175.510 0.226 0.000 1.532 21 N CA -0.765 52.366 53.050 0.135 0.000 0.863 21 N CB 0.622 39.169 38.487 0.100 0.000 1.927 21 N HN 0.543 nan 8.380 nan 0.000 0.529 22 F N 1.277 121.379 119.950 0.254 0.000 2.561 22 F HA 0.483 5.054 4.527 0.073 0.000 0.313 22 F C -0.599 175.200 175.800 -0.002 0.000 1.126 22 F CA -0.541 57.562 58.000 0.172 0.000 0.918 22 F CB 1.658 40.699 39.000 0.067 0.000 1.199 22 F HN 0.268 nan 8.300 nan 0.000 0.444 23 L N 5.070 126.152 121.223 -0.236 0.000 2.264 23 L HA 0.531 4.914 4.340 0.072 0.000 0.289 23 L C -0.778 175.872 176.870 -0.366 0.000 1.044 23 L CA -0.036 54.362 54.840 -0.736 0.000 0.807 23 L CB 0.219 41.353 42.059 -1.541 0.000 1.192 23 L HN 0.451 nan 8.230 nan 0.000 0.425 24 N N 3.671 122.101 118.700 -0.449 0.000 2.417 24 N HA 0.416 5.199 4.740 0.072 0.000 0.300 24 N C -1.413 173.896 175.510 -0.336 0.000 1.102 24 N CA -0.380 52.426 53.050 -0.406 0.000 0.886 24 N CB 1.893 39.884 38.487 -0.827 0.000 1.203 24 N HN 0.611 nan 8.380 nan 0.000 0.496 25 c N 3.040 121.617 118.600 -0.040 0.000 2.407 25 c HA 0.390 5.003 4.570 0.072 0.000 0.328 25 c C -1.076 173.201 174.090 0.312 0.000 1.137 25 c CA -0.749 55.648 56.329 0.113 0.000 1.390 25 c CB -1.325 41.226 42.510 0.067 0.000 1.989 25 c HN 0.665 nan 8.230 nan 0.000 0.432 26 Y N 6.529 126.995 120.300 0.275 0.000 2.353 26 Y HA 0.576 5.168 4.550 0.069 0.000 0.340 26 Y C -0.034 176.033 175.900 0.279 0.000 0.972 26 Y CA -0.550 57.745 58.100 0.325 0.000 1.157 26 Y CB 1.256 39.962 38.460 0.410 0.000 1.157 26 Y HN 0.658 nan 8.280 nan 0.000 0.495 27 V N 3.841 123.713 119.914 -0.070 0.000 2.459 27 V HA 0.939 5.102 4.120 0.072 0.000 0.295 27 V C -0.494 175.593 176.094 -0.011 0.000 1.029 27 V CA -0.149 62.123 62.300 -0.047 0.000 0.874 27 V CB 0.816 32.614 31.823 -0.043 0.000 0.985 27 V HN 0.855 nan 8.190 nan 0.000 0.438 28 S N 2.027 117.773 115.700 0.077 0.000 2.671 28 S HA 0.834 5.347 4.470 0.072 0.000 0.277 28 S C 0.676 175.410 174.600 0.223 0.000 1.165 28 S CA 0.021 58.300 58.200 0.131 0.000 0.822 28 S CB 1.128 64.264 63.200 -0.106 0.000 1.150 28 S HN 2.637 nan 8.310 nan 0.000 0.479 29 G N 0.361 109.234 108.800 0.122 0.000 2.187 29 G HA2 -0.208 3.795 3.960 0.072 0.000 0.261 29 G HA3 -0.208 3.795 3.960 0.072 0.000 0.261 29 G C -0.192 174.799 174.900 0.151 0.000 1.000 29 G CA 0.804 45.966 45.100 0.103 0.000 0.718 29 G HN 1.667 nan 8.290 nan 0.000 0.519 30 F N -0.881 119.125 119.950 0.093 0.000 2.440 30 F HA 0.911 5.485 4.527 0.079 0.000 0.328 30 F C 0.083 176.063 175.800 0.301 0.000 1.070 30 F CA -1.779 56.255 58.000 0.056 0.000 1.011 30 F CB 1.478 40.355 39.000 -0.206 0.000 1.226 30 F HN 0.182 nan 8.300 nan 0.000 0.491 31 H N 1.396 120.718 119.070 0.421 0.000 3.123 31 H HA 0.304 4.900 4.556 0.068 0.000 0.346 31 H C -2.947 172.652 175.328 0.451 0.000 1.138 31 H CA -1.356 54.960 56.048 0.446 0.000 1.273 31 H CB 3.031 32.935 29.762 0.238 0.000 1.926 31 H HN 0.482 nan 8.280 nan 0.000 0.524 32 P HA 0.028 nan 4.420 nan 0.000 0.302 32 P C 0.710 178.081 177.300 0.118 0.000 1.301 32 P CA 0.042 63.232 63.100 0.150 0.000 0.745 32 P CB 0.751 32.526 31.700 0.125 0.000 1.331 33 S N -2.553 112.996 115.700 -0.251 0.000 2.470 33 S HA -0.026 4.488 4.470 0.072 0.000 0.225 33 S C 0.129 174.696 174.600 -0.056 0.000 1.006 33 S CA -0.012 57.937 58.200 -0.419 0.000 0.934 33 S CB -1.288 61.228 63.200 -1.140 0.000 0.778 33 S HN 0.364 nan 8.310 nan 0.000 0.517 34 D N 1.669 122.043 120.400 -0.044 0.000 2.458 34 D HA 0.526 5.209 4.640 0.072 0.000 0.243 34 D C -0.409 175.892 176.300 0.002 0.000 1.146 34 D CA 0.229 54.204 54.000 -0.043 0.000 0.877 34 D CB 0.592 41.347 40.800 -0.074 0.000 1.176 34 D HN 0.441 nan 8.370 nan 0.000 0.461 35 I N -0.159 120.383 120.570 -0.047 0.000 2.828 35 I HA 0.176 4.389 4.170 0.072 0.000 0.295 35 I C -1.545 174.490 176.117 -0.136 0.000 1.459 35 I CA -0.722 60.519 61.300 -0.099 0.000 1.015 35 I CB 1.723 39.543 38.000 -0.300 0.000 1.345 35 I HN 0.256 nan 8.210 nan 0.000 0.449 36 E N 6.060 126.168 120.200 -0.153 0.000 2.158 36 E HA 0.565 4.958 4.350 0.072 0.000 0.271 36 E C -1.461 174.978 176.600 -0.268 0.000 0.911 36 E CA -0.791 55.507 56.400 -0.171 0.000 0.767 36 E CB 2.859 32.489 29.700 -0.116 0.000 1.120 36 E HN 0.274 nan 8.360 nan 0.000 0.405 37 V N 3.595 123.264 119.914 -0.408 0.000 2.525 37 V HA 0.290 4.454 4.120 0.072 0.000 0.299 37 V C -0.676 175.137 176.094 -0.470 0.000 1.034 37 V CA -0.792 61.149 62.300 -0.598 0.000 0.863 37 V CB 1.901 32.954 31.823 -1.284 0.000 0.999 37 V HN 0.651 nan 8.190 nan 0.000 0.423 38 D N 3.704 123.940 120.400 -0.274 0.000 2.575 38 D HA 0.638 5.321 4.640 0.072 0.000 0.236 38 D C -0.821 175.413 176.300 -0.110 0.000 1.075 38 D CA -0.320 53.585 54.000 -0.158 0.000 0.860 38 D CB 2.898 43.638 40.800 -0.100 0.000 1.475 38 D HN 0.304 nan 8.370 nan 0.000 0.474 39 L N 1.799 122.984 121.223 -0.063 0.000 2.317 39 L HA 0.525 4.909 4.340 0.072 0.000 0.281 39 L C -0.455 176.412 176.870 -0.005 0.000 1.024 39 L CA -0.700 54.119 54.840 -0.035 0.000 0.810 39 L CB 1.293 43.324 42.059 -0.046 0.000 1.240 39 L HN 0.110 nan 8.230 nan 0.000 0.427 40 L N 3.371 124.605 121.223 0.019 0.000 2.362 40 L HA 0.570 4.953 4.340 0.072 0.000 0.271 40 L C -0.400 176.466 176.870 -0.006 0.000 1.002 40 L CA -0.702 54.142 54.840 0.007 0.000 0.818 40 L CB 2.085 44.139 42.059 -0.009 0.000 1.298 40 L HN 0.500 nan 8.230 nan 0.000 0.420 41 K N 3.173 123.522 120.400 -0.085 0.000 2.464 41 K HA 0.274 4.637 4.320 0.072 0.000 0.252 41 K C -0.573 175.889 176.600 -0.230 0.000 1.000 41 K CA -0.426 55.681 56.287 -0.301 0.000 0.951 41 K CB 0.490 32.878 32.500 -0.188 0.000 1.183 41 K HN 0.678 nan 8.250 nan 0.000 0.445 42 N N 3.288 121.838 118.700 -0.249 0.000 2.738 42 N HA -0.205 4.579 4.740 0.072 0.000 0.249 42 N C 0.544 176.007 175.510 -0.077 0.000 1.047 42 N CA 1.457 54.426 53.050 -0.134 0.000 0.707 42 N CB -1.237 37.180 38.487 -0.116 0.000 0.937 42 N HN 1.113 nan 8.380 nan 0.000 0.545 43 G N -0.585 108.178 108.800 -0.061 0.000 2.253 43 G HA2 -0.360 3.643 3.960 0.072 0.000 0.251 43 G HA3 -0.360 3.643 3.960 0.072 0.000 0.251 43 G C -0.138 174.742 174.900 -0.033 0.000 0.998 43 G CA 0.828 45.906 45.100 -0.036 0.000 0.621 43 G HN 0.756 nan 8.290 nan 0.000 0.524 44 E N 0.546 120.721 120.200 -0.041 0.000 2.191 44 E HA 0.573 4.966 4.350 0.072 0.000 0.278 44 E C 0.461 177.048 176.600 -0.022 0.000 0.972 44 E CA -1.069 55.314 56.400 -0.028 0.000 0.804 44 E CB 0.637 30.321 29.700 -0.026 0.000 1.110 44 E HN 0.290 nan 8.360 nan 0.000 0.394 45 R N 4.599 125.089 120.500 -0.017 0.000 2.421 45 R HA 0.106 4.490 4.340 0.072 0.000 0.305 45 R C -0.280 176.017 176.300 -0.005 0.000 1.039 45 R CA -0.107 55.984 56.100 -0.014 0.000 1.003 45 R CB 0.096 30.386 30.300 -0.017 0.000 0.959 45 R HN 0.550 nan 8.270 nan 0.000 0.427 46 I N 4.499 125.070 120.570 0.002 0.000 2.575 46 I HA -0.070 4.144 4.170 0.072 0.000 0.285 46 I C 1.644 177.763 176.117 0.004 0.000 1.085 46 I CA 0.287 61.593 61.300 0.011 0.000 1.403 46 I CB 1.333 39.346 38.000 0.022 0.000 1.409 46 I HN 0.720 nan 8.210 nan 0.000 0.557 47 E N 4.023 124.225 120.200 0.004 0.000 2.140 47 E HA -0.037 4.356 4.350 0.072 0.000 0.191 47 E C 0.332 176.931 176.600 -0.002 0.000 0.973 47 E CA 0.418 56.819 56.400 0.002 0.000 0.829 47 E CB -0.031 29.670 29.700 0.002 0.000 0.781 47 E HN 0.379 nan 8.360 nan 0.000 0.466 48 K N 1.936 122.332 120.400 -0.007 0.000 2.307 48 K HA 0.235 4.598 4.320 0.072 0.000 0.240 48 K C -1.342 175.236 176.600 -0.036 0.000 1.214 48 K CA -0.101 56.175 56.287 -0.018 0.000 1.149 48 K CB 1.111 33.602 32.500 -0.016 0.000 1.668 48 K HN -0.055 nan 8.250 nan 0.000 0.314 49 V N 1.751 121.645 119.914 -0.034 0.000 2.448 49 V HA 0.291 4.454 4.120 0.072 0.000 0.295 49 V C 0.110 176.131 176.094 -0.123 0.000 1.025 49 V CA -0.863 61.404 62.300 -0.055 0.000 0.859 49 V CB 1.653 33.498 31.823 0.037 0.000 0.988 49 V HN 0.512 nan 8.190 nan 0.000 0.431 50 E N 2.519 122.492 120.200 -0.379 0.000 2.264 50 E HA 0.733 5.126 4.350 0.072 0.000 0.260 50 E C -1.287 174.895 176.600 -0.698 0.000 0.961 50 E CA -0.792 55.263 56.400 -0.576 0.000 0.834 50 E CB 2.171 31.447 29.700 -0.708 0.000 1.230 50 E HN 0.978 nan 8.360 nan 0.000 0.412 51 H N -2.413 116.348 119.070 -0.516 0.000 3.012 51 H HA 0.407 5.005 4.556 0.070 0.000 0.367 51 H C -0.723 174.532 175.328 -0.121 0.000 1.211 51 H CA -1.069 54.682 56.048 -0.494 0.000 1.139 51 H CB 0.789 29.872 29.762 -1.131 0.000 1.838 51 H HN 0.421 nan 8.280 nan 0.000 0.550 52 S N 0.819 116.618 115.700 0.165 0.000 2.606 52 S HA 0.084 4.597 4.470 0.072 0.000 0.257 52 S C -0.256 174.447 174.600 0.172 0.000 1.327 52 S CA -0.593 57.707 58.200 0.166 0.000 0.984 52 S CB 0.333 63.654 63.200 0.202 0.000 0.941 52 S HN 0.681 nan 8.310 nan 0.000 0.576 53 D N 1.072 121.538 120.400 0.109 0.000 2.312 53 D HA 0.218 4.901 4.640 0.072 0.000 0.252 53 D C 0.103 176.443 176.300 0.066 0.000 1.150 53 D CA -0.355 53.698 54.000 0.087 0.000 0.870 53 D CB 0.718 41.546 40.800 0.045 0.000 1.153 53 D HN 0.493 nan 8.370 nan 0.000 0.457 54 L N 2.407 123.670 121.223 0.066 0.000 2.640 54 L HA -0.020 4.363 4.340 0.072 0.000 0.280 54 L C 0.251 177.126 176.870 0.009 0.000 1.229 54 L CA 1.137 56.000 54.840 0.039 0.000 0.919 54 L CB 0.096 42.175 42.059 0.033 0.000 1.168 54 L HN 0.311 nan 8.230 nan 0.000 0.496 55 S N 3.737 119.366 115.700 -0.118 0.000 2.705 55 S HA 0.892 5.405 4.470 0.072 0.000 0.280 55 S C -1.189 173.182 174.600 -0.383 0.000 1.174 55 S CA -0.378 57.623 58.200 -0.332 0.000 0.823 55 S CB 0.925 63.817 63.200 -0.514 0.000 1.162 55 S HN 0.580 nan 8.310 nan 0.000 0.487 56 F N -0.751 118.957 119.950 -0.403 0.000 2.668 56 F HA 0.809 5.365 4.527 0.047 0.000 0.309 56 F C -0.285 175.509 175.800 -0.009 0.000 1.117 56 F CA -0.934 56.895 58.000 -0.286 0.000 0.951 56 F CB 0.902 39.667 39.000 -0.393 0.000 1.323 56 F HN 0.403 nan 8.300 nan 0.000 0.451 57 S N 0.703 116.573 115.700 0.283 0.000 2.686 57 S HA 0.280 4.793 4.470 0.072 0.000 0.270 57 S C 0.886 175.473 174.600 -0.023 0.000 1.194 57 S CA -0.820 57.470 58.200 0.150 0.000 0.990 57 S CB 1.030 64.297 63.200 0.112 0.000 1.029 57 S HN 0.607 nan 8.310 nan 0.000 0.560 58 K N 1.461 121.788 120.400 -0.122 0.000 2.283 58 K HA -0.085 4.278 4.320 0.072 0.000 0.202 58 K C 0.977 177.320 176.600 -0.430 0.000 1.048 58 K CA 0.959 57.074 56.287 -0.287 0.000 0.948 58 K CB -0.510 31.872 32.500 -0.196 0.000 0.742 58 K HN 0.686 nan 8.250 nan 0.000 0.458 59 D N -2.101 118.157 120.400 -0.236 0.000 2.319 59 D HA -0.122 4.562 4.640 0.072 0.000 0.230 59 D C 0.082 176.338 176.300 -0.073 0.000 1.094 59 D CA -0.116 53.789 54.000 -0.158 0.000 0.856 59 D CB -0.322 40.454 40.800 -0.040 0.000 0.915 59 D HN 0.214 nan 8.370 nan 0.000 0.517 60 W N -0.016 121.241 121.300 -0.072 0.000 1.440 60 W HA -0.288 4.392 4.660 0.033 0.000 0.242 60 W C 0.596 176.891 176.519 -0.374 0.000 0.991 60 W CA 0.513 57.695 57.345 -0.271 0.000 0.407 60 W CB -2.375 26.888 29.460 -0.328 0.000 1.999 60 W HN 0.214 nan 8.180 nan 0.000 1.219 61 S N 0.784 116.456 115.700 -0.047 0.000 2.585 61 S HA 0.596 5.110 4.470 0.072 0.000 0.273 61 S C -0.120 174.299 174.600 -0.300 0.000 1.339 61 S CA -0.544 57.588 58.200 -0.113 0.000 1.028 61 S CB 0.812 64.018 63.200 0.011 0.000 0.906 61 S HN 0.089 nan 8.310 nan 0.000 0.528 62 F N 1.498 121.244 119.950 -0.340 0.000 2.370 62 F HA 0.583 5.150 4.527 0.066 0.000 0.319 62 F C 0.114 175.579 175.800 -0.558 0.000 1.129 62 F CA -0.546 57.094 58.000 -0.599 0.000 1.109 62 F CB 0.978 39.339 39.000 -1.066 0.000 1.262 62 F HN 0.769 nan 8.300 nan 0.000 0.534 63 Y N -0.377 119.887 120.300 -0.060 0.000 2.552 63 Y HA 0.820 5.415 4.550 0.074 0.000 0.337 63 Y C -2.065 173.959 175.900 0.207 0.000 1.094 63 Y CA -1.850 56.276 58.100 0.044 0.000 1.028 63 Y CB 0.998 39.476 38.460 0.030 0.000 1.321 63 Y HN 0.489 nan 8.280 nan 0.000 0.456 64 L N 3.288 124.765 121.223 0.423 0.000 2.465 64 L HA 0.583 4.966 4.340 0.072 0.000 0.257 64 L C -1.760 175.389 176.870 0.464 0.000 0.988 64 L CA -1.141 53.931 54.840 0.387 0.000 0.827 64 L CB 2.727 44.998 42.059 0.353 0.000 1.397 64 L HN 0.746 nan 8.230 nan 0.000 0.410 65 L N 1.582 123.056 121.223 0.418 0.000 2.325 65 L HA 0.550 4.933 4.340 0.072 0.000 0.281 65 L C -1.443 175.621 176.870 0.324 0.000 1.004 65 L CA 0.021 55.144 54.840 0.471 0.000 0.823 65 L CB 1.111 43.417 42.059 0.413 0.000 1.236 65 L HN 0.257 nan 8.230 nan 0.000 0.415 66 Y N 5.301 125.777 120.300 0.293 0.000 2.342 66 Y HA 0.639 5.233 4.550 0.073 0.000 0.334 66 Y C -0.593 175.422 175.900 0.190 0.000 1.067 66 Y CA -0.143 58.062 58.100 0.175 0.000 1.128 66 Y CB 1.480 39.979 38.460 0.065 0.000 1.200 66 Y HN 0.592 nan 8.280 nan 0.000 0.464 67 Y N -1.040 119.348 120.300 0.147 0.000 2.624 67 Y HA 0.773 5.365 4.550 0.070 0.000 0.334 67 Y C -1.025 174.944 175.900 0.114 0.000 1.155 67 Y CA -1.160 56.993 58.100 0.089 0.000 1.046 67 Y CB 1.829 40.341 38.460 0.087 0.000 1.316 67 Y HN 0.516 nan 8.280 nan 0.000 0.457 68 T N 0.778 115.455 114.554 0.204 0.000 2.889 68 T HA 0.319 4.712 4.350 0.072 0.000 0.315 68 T C -1.616 173.019 174.700 -0.107 0.000 1.291 68 T CA -0.782 61.351 62.100 0.056 0.000 1.028 68 T CB 1.565 70.397 68.868 -0.061 0.000 1.235 68 T HN 0.781 nan 8.240 nan 0.000 0.491 69 E N 2.127 122.104 120.200 -0.371 0.000 2.360 69 E HA 0.507 4.900 4.350 0.072 0.000 0.269 69 E C -0.752 175.741 176.600 -0.178 0.000 1.022 69 E CA -0.221 55.761 56.400 -0.697 0.000 0.887 69 E CB 0.569 29.876 29.700 -0.656 0.000 0.990 69 E HN 0.420 nan 8.360 nan 0.000 0.426 70 F N -1.255 118.453 119.950 -0.403 0.000 2.693 70 F HA 0.454 5.025 4.527 0.072 0.000 0.309 70 F C -1.258 174.415 175.800 -0.212 0.000 1.129 70 F CA -1.317 56.512 58.000 -0.284 0.000 0.948 70 F CB 1.199 39.957 39.000 -0.404 0.000 1.315 70 F HN 0.070 nan 8.300 nan 0.000 0.447 71 T N 4.447 118.767 114.554 -0.391 0.000 2.912 71 T HA 0.449 4.842 4.350 0.072 0.000 0.326 71 T C -2.751 171.698 174.700 -0.418 0.000 1.080 71 T CA -1.082 60.754 62.100 -0.440 0.000 1.000 71 T CB 1.012 69.774 68.868 -0.177 0.000 1.008 71 T HN 0.468 nan 8.240 nan 0.000 0.473 72 P HA 0.281 nan 4.420 nan 0.000 0.269 72 P C -0.326 176.992 177.300 0.030 0.000 1.215 72 P CA -0.076 62.910 63.100 -0.189 0.000 0.780 72 P CB 0.751 32.401 31.700 -0.083 0.000 0.898 73 T N 0.421 115.087 114.554 0.186 0.000 2.883 73 T HA 0.131 4.524 4.350 0.072 0.000 0.296 73 T C 1.092 175.883 174.700 0.152 0.000 1.117 73 T CA -0.468 61.714 62.100 0.137 0.000 1.006 73 T CB 1.626 70.574 68.868 0.135 0.000 1.191 73 T HN 0.345 nan 8.240 nan 0.000 0.508 74 E N 0.806 121.063 120.200 0.095 0.000 2.070 74 E HA -0.205 4.188 4.350 0.072 0.000 0.197 74 E C 1.890 178.542 176.600 0.086 0.000 1.004 74 E CA 1.574 58.020 56.400 0.077 0.000 0.805 74 E CB 0.094 29.822 29.700 0.047 0.000 0.744 74 E HN 0.541 nan 8.360 nan 0.000 0.451 75 K N 0.375 120.825 120.400 0.083 0.000 2.211 75 K HA 0.007 4.370 4.320 0.072 0.000 0.201 75 K C 0.305 176.955 176.600 0.085 0.000 1.052 75 K CA 0.471 56.799 56.287 0.069 0.000 0.973 75 K CB 0.206 32.734 32.500 0.046 0.000 0.766 75 K HN -0.150 nan 8.250 nan 0.000 0.466 76 D N 2.680 123.157 120.400 0.129 0.000 2.424 76 D HA 0.061 4.744 4.640 0.072 0.000 0.244 76 D C -0.618 175.762 176.300 0.134 0.000 1.134 76 D CA 0.460 54.512 54.000 0.087 0.000 0.881 76 D CB 1.087 41.966 40.800 0.133 0.000 1.191 76 D HN 0.260 nan 8.370 nan 0.000 0.445 77 E N 1.368 121.543 120.200 -0.042 0.000 2.183 77 E HA 0.374 4.768 4.350 0.072 0.000 0.271 77 E C -0.859 175.663 176.600 -0.129 0.000 0.919 77 E CA -0.664 55.771 56.400 0.059 0.000 0.781 77 E CB 1.514 31.238 29.700 0.041 0.000 1.140 77 E HN 0.344 nan 8.360 nan 0.000 0.402 78 Y N 0.410 120.875 120.300 0.275 0.000 2.562 78 Y HA 0.721 5.314 4.550 0.072 0.000 0.343 78 Y C -0.010 175.986 175.900 0.161 0.000 1.025 78 Y CA -0.740 57.458 58.100 0.164 0.000 1.082 78 Y CB 2.338 40.831 38.460 0.056 0.000 1.264 78 Y HN 0.613 nan 8.280 nan 0.000 0.478 79 A N 0.356 123.303 122.820 0.211 0.000 2.610 79 A HA 0.627 4.990 4.320 0.072 0.000 0.291 79 A C -1.947 175.678 177.584 0.069 0.000 1.086 79 A CA -0.728 51.395 52.037 0.142 0.000 0.677 79 A CB 1.042 20.096 19.000 0.089 0.000 1.278 79 A HN 0.821 nan 8.150 nan 0.000 0.414 80 c N 1.058 119.690 118.600 0.053 0.000 2.322 80 c HA 0.824 5.437 4.570 0.072 0.000 0.324 80 c C 0.105 174.184 174.090 -0.018 0.000 1.284 80 c CA -0.430 55.900 56.329 0.002 0.000 1.606 80 c CB 0.138 42.655 42.510 0.011 0.000 2.251 80 c HN 0.864 nan 8.230 nan 0.000 0.502 81 R N 4.891 125.357 120.500 -0.056 0.000 2.437 81 R HA 0.773 5.156 4.340 0.072 0.000 0.310 81 R C -1.713 174.522 176.300 -0.108 0.000 0.955 81 R CA -0.336 55.727 56.100 -0.062 0.000 0.851 81 R CB 1.397 31.666 30.300 -0.052 0.000 1.161 81 R HN 0.637 nan 8.270 nan 0.000 0.446 82 V N 4.018 123.873 119.914 -0.098 0.000 2.604 82 V HA 0.415 4.578 4.120 0.072 0.000 0.305 82 V C -0.640 175.397 176.094 -0.095 0.000 1.043 82 V CA -0.893 61.326 62.300 -0.134 0.000 0.888 82 V CB 2.083 33.820 31.823 -0.143 0.000 0.995 82 V HN 0.844 nan 8.190 nan 0.000 0.429 83 N N 1.765 120.404 118.700 -0.102 0.000 2.238 83 N HA 0.612 5.396 4.740 0.072 0.000 0.302 83 N C -1.361 174.143 175.510 -0.010 0.000 1.072 83 N CA -0.577 52.441 53.050 -0.053 0.000 0.792 83 N CB 1.431 39.882 38.487 -0.059 0.000 1.425 83 N HN 0.878 nan 8.380 nan 0.000 0.478 84 H N 0.949 119.957 119.070 -0.103 0.000 3.042 84 H HA 0.126 4.725 4.556 0.071 0.000 0.346 84 H C 0.568 175.870 175.328 -0.042 0.000 1.294 84 H CA -0.568 55.424 56.048 -0.094 0.000 1.141 84 H CB 1.278 30.969 29.762 -0.119 0.000 1.872 84 H HN 0.354 nan 8.280 nan 0.000 0.541 85 V N 0.785 120.324 119.914 -0.624 0.000 2.568 85 V HA -0.170 3.993 4.120 0.072 0.000 0.253 85 V C 1.846 177.902 176.094 -0.063 0.000 1.072 85 V CA 2.326 64.456 62.300 -0.283 0.000 1.084 85 V CB -1.512 30.146 31.823 -0.276 0.000 0.676 85 V HN 0.789 nan 8.190 nan 0.000 0.469 86 T N -1.532 113.098 114.554 0.127 0.000 3.160 86 T HA 0.273 4.666 4.350 0.072 0.000 0.257 86 T C 0.483 175.249 174.700 0.110 0.000 1.147 86 T CA 0.292 62.496 62.100 0.173 0.000 1.064 86 T CB -0.636 68.401 68.868 0.282 0.000 0.949 86 T HN 0.485 nan 8.240 nan 0.000 0.526 87 L N 1.897 123.171 121.223 0.085 0.000 2.313 87 L HA 0.412 4.796 4.340 0.072 0.000 0.283 87 L C 1.328 178.210 176.870 0.021 0.000 1.013 87 L CA -0.804 54.065 54.840 0.049 0.000 0.816 87 L CB 1.957 44.042 42.059 0.044 0.000 1.236 87 L HN 0.075 nan 8.230 nan 0.000 0.419 88 S N 1.256 116.966 115.700 0.016 0.000 2.383 88 S HA -0.007 4.506 4.470 0.072 0.000 0.227 88 S C 0.626 175.226 174.600 0.000 0.000 1.026 88 S CA 0.480 58.684 58.200 0.006 0.000 0.981 88 S CB -0.078 63.126 63.200 0.007 0.000 0.818 88 S HN 0.625 nan 8.310 nan 0.000 0.472 89 Q N 0.820 120.621 119.800 0.002 0.000 2.458 89 Q HA 0.532 4.916 4.340 0.072 0.000 0.282 89 Q C -3.175 172.822 176.000 -0.006 0.000 1.106 89 Q CA -2.592 53.209 55.803 -0.004 0.000 0.814 89 Q CB 0.411 29.148 28.738 -0.002 0.000 1.425 89 Q HN 0.061 nan 8.270 nan 0.000 0.437 90 P HA 0.070 nan 4.420 nan 0.000 0.267 90 P C -0.547 176.744 177.300 -0.014 0.000 1.205 90 P CA -0.130 62.958 63.100 -0.020 0.000 0.765 90 P CB 0.397 32.081 31.700 -0.026 0.000 0.828 91 K N 4.162 124.552 120.400 -0.017 0.000 2.227 91 K HA 0.395 4.759 4.320 0.072 0.000 0.280 91 K C -0.912 175.682 176.600 -0.010 0.000 1.041 91 K CA -0.181 56.101 56.287 -0.008 0.000 0.905 91 K CB -0.201 32.294 32.500 -0.007 0.000 1.068 91 K HN 0.347 nan 8.250 nan 0.000 0.470 92 I N 4.951 125.523 120.570 0.003 0.000 2.362 92 I HA 0.316 4.530 4.170 0.072 0.000 0.289 92 I C -0.849 175.286 176.117 0.031 0.000 0.994 92 I CA -1.247 60.060 61.300 0.012 0.000 1.158 92 I CB 1.902 39.909 38.000 0.011 0.000 1.315 92 I HN 0.210 nan 8.210 nan 0.000 0.451 93 V N 6.362 126.304 119.914 0.046 0.000 2.448 93 V HA 0.352 4.515 4.120 0.072 0.000 0.295 93 V C -0.068 176.090 176.094 0.107 0.000 1.025 93 V CA -0.953 61.391 62.300 0.074 0.000 0.859 93 V CB 1.701 33.576 31.823 0.086 0.000 0.988 93 V HN 0.635 nan 8.190 nan 0.000 0.431 94 K N 3.200 123.670 120.400 0.116 0.000 2.174 94 K HA 0.283 4.646 4.320 0.072 0.000 0.275 94 K C -0.616 176.126 176.600 0.236 0.000 1.015 94 K CA -0.427 55.955 56.287 0.159 0.000 0.933 94 K CB 1.222 33.789 32.500 0.112 0.000 1.025 94 K HN 0.674 nan 8.250 nan 0.000 0.463 95 W N 3.780 125.139 121.300 0.099 0.000 2.253 95 W HA 0.068 4.772 4.660 0.072 0.000 0.322 95 W C -0.539 176.051 176.519 0.118 0.000 1.342 95 W CA 0.047 57.462 57.345 0.116 0.000 1.218 95 W CB 0.460 29.999 29.460 0.132 0.000 1.205 95 W HN 0.471 nan 8.180 nan 0.000 0.551 96 D N 5.316 125.533 120.400 -0.305 0.000 2.629 96 D HA 0.178 4.861 4.640 0.072 0.000 0.250 96 D C 1.236 177.155 176.300 -0.636 0.000 1.126 96 D CA -0.614 53.131 54.000 -0.425 0.000 0.852 96 D CB 1.451 42.168 40.800 -0.140 0.000 1.335 96 D HN 0.650 nan 8.370 nan 0.000 0.518 97 R N 2.235 122.290 120.500 -0.743 0.000 2.189 97 R HA -0.064 4.319 4.340 0.072 0.000 0.223 97 R C 0.275 176.501 176.300 -0.123 0.000 1.092 97 R CA 0.749 56.562 56.100 -0.478 0.000 0.989 97 R CB 0.038 30.104 30.300 -0.390 0.000 0.876 97 R HN 0.121 nan 8.270 nan 0.000 0.457 98 D N 0.454 120.791 120.400 -0.104 0.000 2.706 98 D HA 0.275 4.958 4.640 0.072 0.000 0.236 98 D C -0.387 175.913 176.300 0.000 0.000 1.231 98 D CA 0.045 54.029 54.000 -0.025 0.000 0.828 98 D CB 0.137 40.922 40.800 -0.026 0.000 1.015 98 D HN 0.227 nan 8.370 nan 0.000 0.484 99 M N 0.000 119.619 119.600 0.031 0.000 2.572 99 M HA 0.000 4.523 4.480 0.072 0.000 0.227 99 M CA 0.000 55.338 55.300 0.063 0.000 0.988 99 M CB 0.000 32.628 32.600 0.047 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411