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 2zol_1_D DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHDSMAEPK TVYWDRDM 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.116 176.000 0.193 0.000 1.003 2 Q CA 0.000 55.932 55.803 0.216 0.000 1.022 2 Q CB 0.000 28.839 28.738 0.169 0.000 1.108 3 K N 1.498 122.052 120.400 0.257 0.000 2.345 3 K HA 0.434 4.754 4.320 0.000 0.000 0.255 3 K C -0.271 176.417 176.600 0.147 0.000 0.934 3 K CA -0.569 55.828 56.287 0.183 0.000 0.801 3 K CB 1.922 34.532 32.500 0.182 0.000 1.137 3 K HN 0.601 nan 8.250 nan 0.000 0.424 4 T N 1.081 115.695 114.554 0.100 0.000 2.851 4 T HA 0.262 4.612 4.350 0.000 0.000 0.298 4 T C -2.341 172.377 174.700 0.031 0.000 0.977 4 T CA -1.650 60.481 62.100 0.052 0.000 1.126 4 T CB 0.505 69.408 68.868 0.057 0.000 0.916 4 T HN 0.159 nan 8.240 nan 0.000 0.529 5 P HA 0.133 nan 4.420 nan 0.000 0.266 5 P C -0.389 176.926 177.300 0.025 0.000 1.195 5 P CA -0.155 62.946 63.100 0.002 0.000 0.768 5 P CB 0.377 31.964 31.700 -0.189 0.000 0.838 6 Q N 2.251 122.085 119.800 0.056 0.000 2.282 6 Q HA 0.512 4.852 4.340 0.000 0.000 0.260 6 Q C -0.145 175.875 176.000 0.032 0.000 0.964 6 Q CA -0.374 55.453 55.803 0.041 0.000 0.880 6 Q CB 1.620 30.384 28.738 0.044 0.000 1.286 6 Q HN 0.423 nan 8.270 nan 0.000 0.445 7 I N 1.104 121.702 120.570 0.048 0.000 2.530 7 I HA 0.377 4.547 4.170 0.000 0.000 0.297 7 I C -0.081 176.118 176.117 0.136 0.000 1.011 7 I CA -0.734 60.607 61.300 0.068 0.000 1.107 7 I CB 1.793 39.816 38.000 0.038 0.000 1.285 7 I HN 0.222 nan 8.210 nan 0.000 0.436 8 Q N 4.575 124.509 119.800 0.223 0.000 2.292 8 Q HA 0.538 4.878 4.340 0.000 0.000 0.270 8 Q C -1.466 174.759 176.000 0.375 0.000 1.024 8 Q CA -0.702 55.302 55.803 0.335 0.000 0.768 8 Q CB 3.422 32.418 28.738 0.429 0.000 1.250 8 Q HN 0.446 nan 8.270 nan 0.000 0.447 9 V N 4.293 124.399 119.914 0.320 0.000 2.398 9 V HA 0.609 4.729 4.120 0.000 0.000 0.286 9 V C -0.923 175.411 176.094 0.399 0.000 1.026 9 V CA -0.553 61.867 62.300 0.201 0.000 0.868 9 V CB 0.361 32.281 31.823 0.161 0.000 0.982 9 V HN 0.732 nan 8.190 nan 0.000 0.443 10 Y N 1.663 122.013 120.300 0.084 0.000 2.702 10 Y HA 0.706 5.257 4.550 0.001 0.000 0.336 10 Y C -0.366 175.487 175.900 -0.078 0.000 1.203 10 Y CA -1.231 56.964 58.100 0.159 0.000 1.072 10 Y CB 0.838 39.389 38.460 0.152 0.000 1.327 10 Y HN 0.543 nan 8.280 nan 0.000 0.456 11 S N 1.313 117.134 115.700 0.201 0.000 2.616 11 S HA 0.425 4.896 4.470 0.000 0.000 0.277 11 S C 0.798 175.482 174.600 0.139 0.000 1.234 11 S CA -0.514 57.721 58.200 0.059 0.000 1.028 11 S CB 2.128 65.470 63.200 0.236 0.000 0.988 11 S HN 1.021 nan 8.310 nan 0.000 0.522 12 R N 0.668 121.161 120.500 -0.011 0.000 2.075 12 R HA -0.045 4.295 4.340 0.000 0.000 0.232 12 R C 0.125 176.229 176.300 -0.327 0.000 1.126 12 R CA 1.152 57.142 56.100 -0.183 0.000 0.963 12 R CB -0.119 29.984 30.300 -0.328 0.000 0.858 12 R HN 0.778 nan 8.270 nan 0.000 0.435 13 H N -0.475 118.650 119.070 0.092 0.000 2.670 13 H HA 0.341 4.897 4.556 0.000 0.000 0.361 13 H C -2.361 173.040 175.328 0.121 0.000 1.169 13 H CA -2.769 53.326 56.048 0.079 0.000 1.198 13 H CB 1.349 31.135 29.762 0.040 0.000 1.700 13 H HN 0.021 nan 8.280 nan 0.000 0.542 14 P HA 0.030 nan 4.420 nan 0.000 0.264 14 P C -2.354 175.062 177.300 0.194 0.000 1.193 14 P CA -0.794 62.420 63.100 0.190 0.000 0.763 14 P CB -0.147 31.630 31.700 0.128 0.000 0.810 15 P HA 0.287 nan 4.420 nan 0.000 0.285 15 P C -0.761 176.626 177.300 0.144 0.000 1.259 15 P CA -0.125 63.123 63.100 0.246 0.000 0.794 15 P CB 1.179 33.183 31.700 0.507 0.000 0.940 16 E N 1.746 121.995 120.200 0.082 0.000 2.246 16 E HA 0.238 4.588 4.350 0.000 0.000 0.266 16 E C -0.704 175.914 176.600 0.030 0.000 0.880 16 E CA -0.781 55.648 56.400 0.048 0.000 0.762 16 E CB 1.164 30.877 29.700 0.021 0.000 1.180 16 E HN 0.395 nan 8.360 nan 0.000 0.416 17 N N 1.240 119.967 118.700 0.047 0.000 2.359 17 N HA 0.101 4.841 4.740 0.000 0.000 0.261 17 N C 0.991 176.509 175.510 0.013 0.000 1.267 17 N CA 1.447 54.523 53.050 0.044 0.000 0.864 17 N CB 0.416 38.935 38.487 0.053 0.000 1.063 17 N HN 0.835 nan 8.380 nan 0.000 0.474 18 G N 1.028 109.826 108.800 -0.002 0.000 2.241 18 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 18 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 18 G C 0.016 174.888 174.900 -0.046 0.000 0.998 18 G CA -0.107 44.984 45.100 -0.016 0.000 0.621 18 G HN 0.497 nan 8.290 nan 0.000 0.519 19 K N 2.469 122.828 120.400 -0.067 0.000 2.201 19 K HA 0.529 4.849 4.320 0.000 0.000 0.278 19 K C -2.083 174.421 176.600 -0.160 0.000 1.027 19 K CA -1.887 54.346 56.287 -0.091 0.000 0.909 19 K CB 1.480 33.936 32.500 -0.073 0.000 1.062 19 K HN 0.121 nan 8.250 nan 0.000 0.465 20 P HA 0.004 nan 4.420 nan 0.000 0.268 20 P C -0.839 176.354 177.300 -0.180 0.000 1.205 20 P CA -0.053 62.944 63.100 -0.171 0.000 0.771 20 P CB 0.771 32.416 31.700 -0.091 0.000 0.858 21 N N 1.637 120.189 118.700 -0.246 0.000 3.204 21 N HA 0.444 5.184 4.740 0.000 0.000 0.285 21 N C -1.606 173.939 175.510 0.058 0.000 1.536 21 N CA -0.550 52.433 53.050 -0.112 0.000 0.832 21 N CB 1.289 39.609 38.487 -0.278 0.000 1.645 21 N HN 0.083 nan 8.380 nan 0.000 0.586 22 I N 2.131 122.804 120.570 0.172 0.000 2.436 22 I HA 0.390 4.560 4.170 0.000 0.000 0.289 22 I C -0.553 175.591 176.117 0.046 0.000 1.010 22 I CA -0.635 60.748 61.300 0.139 0.000 1.098 22 I CB 1.176 39.194 38.000 0.030 0.000 1.266 22 I HN 0.425 nan 8.210 nan 0.000 0.434 23 L N 7.915 129.006 121.223 -0.220 0.000 2.282 23 L HA 0.481 4.821 4.340 0.000 0.000 0.288 23 L C -0.319 176.254 176.870 -0.496 0.000 1.033 23 L CA 0.075 54.483 54.840 -0.719 0.000 0.807 23 L CB 0.535 41.667 42.059 -1.544 0.000 1.209 23 L HN 0.441 nan 8.230 nan 0.000 0.423 24 N N 3.576 121.914 118.700 -0.604 0.000 2.405 24 N HA 0.363 5.103 4.740 0.000 0.000 0.299 24 N C -1.378 173.822 175.510 -0.516 0.000 1.075 24 N CA -0.351 52.357 53.050 -0.570 0.000 0.884 24 N CB 1.947 39.901 38.487 -0.889 0.000 1.194 24 N HN 0.577 nan 8.380 nan 0.000 0.491 25 c N 3.587 122.051 118.600 -0.228 0.000 2.321 25 c HA 0.377 4.947 4.570 0.000 0.000 0.323 25 c C -0.935 173.216 174.090 0.102 0.000 1.191 25 c CA -0.720 55.562 56.329 -0.078 0.000 1.455 25 c CB -1.428 41.038 42.510 -0.074 0.000 2.083 25 c HN 0.664 nan 8.230 nan 0.000 0.442 26 Y N 6.125 126.460 120.300 0.058 0.000 2.491 26 Y HA 0.613 5.162 4.550 -0.000 0.000 0.334 26 Y C -0.448 175.556 175.900 0.174 0.000 0.969 26 Y CA -0.500 57.701 58.100 0.167 0.000 1.241 26 Y CB 0.878 39.520 38.460 0.304 0.000 1.105 26 Y HN 0.516 nan 8.280 nan 0.000 0.503 27 V N 6.291 126.173 119.914 -0.052 0.000 2.427 27 V HA 0.604 4.724 4.120 0.000 0.000 0.286 27 V C -0.029 176.102 176.094 0.061 0.000 1.034 27 V CA -0.292 61.989 62.300 -0.031 0.000 0.893 27 V CB 1.489 33.271 31.823 -0.068 0.000 0.982 27 V HN 0.844 nan 8.190 nan 0.000 0.452 28 T N 2.786 117.396 114.554 0.094 0.000 2.864 28 T HA 0.478 4.828 4.350 0.000 0.000 0.299 28 T C -0.251 174.560 174.700 0.185 0.000 1.166 28 T CA -0.447 61.688 62.100 0.057 0.000 1.007 28 T CB 1.720 70.446 68.868 -0.237 0.000 1.219 28 T HN 0.562 nan 8.240 nan 0.000 0.506 29 Q N -0.221 119.619 119.800 0.068 0.000 2.494 29 Q HA -0.152 4.188 4.340 0.000 0.000 0.272 29 Q C -0.691 175.385 176.000 0.127 0.000 1.145 29 Q CA 0.799 56.643 55.803 0.067 0.000 0.943 29 Q CB -1.802 26.975 28.738 0.065 0.000 1.338 29 Q HN 0.587 nan 8.270 nan 0.000 0.492 30 F N -2.384 117.611 119.950 0.076 0.000 2.483 30 F HA 0.895 5.422 4.527 -0.000 0.000 0.329 30 F C 0.044 175.995 175.800 0.251 0.000 1.064 30 F CA -0.971 57.027 58.000 -0.003 0.000 0.986 30 F CB 1.561 40.361 39.000 -0.334 0.000 1.218 30 F HN 0.030 nan 8.300 nan 0.000 0.484 31 H N 1.311 120.591 119.070 0.351 0.000 3.123 31 H HA 0.318 4.874 4.556 0.000 0.000 0.346 31 H C -3.194 172.419 175.328 0.475 0.000 1.138 31 H CA -1.587 54.688 56.048 0.379 0.000 1.273 31 H CB 3.010 32.929 29.762 0.261 0.000 1.926 31 H HN 0.510 nan 8.280 nan 0.000 0.524 32 P HA 0.145 nan 4.420 nan 0.000 0.273 32 P C -2.286 174.903 177.300 -0.185 0.000 1.250 32 P CA -1.145 61.761 63.100 -0.323 0.000 0.793 32 P CB 0.659 32.272 31.700 -0.145 0.000 1.011 33 P HA -0.151 nan 4.420 nan 0.000 0.216 33 P C 0.811 178.062 177.300 -0.081 0.000 1.150 33 P CA 1.410 64.120 63.100 -0.651 0.000 0.837 33 P CB -0.488 30.624 31.700 -0.980 0.000 0.786 34 H N 0.692 119.669 119.070 -0.156 0.000 3.004 34 H HA 0.208 4.764 4.556 0.000 0.000 0.316 34 H C -0.372 174.909 175.328 -0.078 0.000 1.014 34 H CA 0.549 56.530 56.048 -0.112 0.000 1.454 34 H CB -0.235 29.439 29.762 -0.146 0.000 1.472 34 H HN 0.011 nan 8.280 nan 0.000 0.571 35 I N 4.323 124.536 120.570 -0.595 0.000 2.918 35 I HA 0.213 4.383 4.170 0.000 0.000 0.301 35 I C -1.287 174.546 176.117 -0.473 0.000 1.312 35 I CA -0.604 60.451 61.300 -0.408 0.000 1.007 35 I CB 2.346 40.113 38.000 -0.390 0.000 1.281 35 I HN 0.625 nan 8.210 nan 0.000 0.440 36 E N 6.730 126.749 120.200 -0.302 0.000 2.191 36 E HA 0.568 4.918 4.350 0.000 0.000 0.263 36 E C -1.404 175.101 176.600 -0.158 0.000 0.881 36 E CA -0.517 55.756 56.400 -0.211 0.000 0.757 36 E CB 2.582 32.200 29.700 -0.138 0.000 1.147 36 E HN 0.362 nan 8.360 nan 0.000 0.414 37 I N 2.658 123.145 120.570 -0.139 0.000 2.466 37 I HA 0.241 4.411 4.170 0.000 0.000 0.289 37 I C -0.341 175.720 176.117 -0.094 0.000 1.026 37 I CA -0.484 60.745 61.300 -0.118 0.000 1.078 37 I CB 1.711 39.640 38.000 -0.119 0.000 1.249 37 I HN 0.331 nan 8.210 nan 0.000 0.429 38 Q N 6.094 125.842 119.800 -0.087 0.000 2.387 38 Q HA 0.704 5.044 4.340 0.000 0.000 0.273 38 Q C -1.217 174.733 176.000 -0.083 0.000 1.089 38 Q CA -0.950 54.807 55.803 -0.077 0.000 0.824 38 Q CB 3.439 32.138 28.738 -0.066 0.000 1.367 38 Q HN 0.526 nan 8.270 nan 0.000 0.443 39 M N 2.633 122.188 119.600 -0.075 0.000 2.326 39 M HA 0.486 4.966 4.480 0.000 0.000 0.306 39 M C -1.411 174.862 176.300 -0.045 0.000 1.054 39 M CA -0.521 54.734 55.300 -0.074 0.000 0.922 39 M CB 1.644 34.189 32.600 -0.092 0.000 1.632 39 M HN 0.363 nan 8.290 nan 0.000 0.436 40 L N 2.769 123.966 121.223 -0.044 0.000 2.346 40 L HA 0.606 4.946 4.340 0.000 0.000 0.276 40 L C -0.361 176.491 176.870 -0.029 0.000 1.006 40 L CA -0.790 54.028 54.840 -0.038 0.000 0.817 40 L CB 1.792 43.811 42.059 -0.066 0.000 1.272 40 L HN 0.610 nan 8.230 nan 0.000 0.421 41 K N 3.262 123.623 120.400 -0.066 0.000 2.293 41 K HA 0.267 4.588 4.320 0.000 0.000 0.267 41 K C -0.122 176.371 176.600 -0.178 0.000 1.010 41 K CA -0.407 55.730 56.287 -0.251 0.000 0.875 41 K CB 0.571 32.975 32.500 -0.159 0.000 1.106 41 K HN 0.672 nan 8.250 nan 0.000 0.450 42 N N 3.079 121.662 118.700 -0.196 0.000 2.708 42 N HA -0.226 4.514 4.740 0.000 0.000 0.251 42 N C 0.539 176.044 175.510 -0.009 0.000 1.123 42 N CA 1.561 54.567 53.050 -0.073 0.000 0.739 42 N CB -1.242 37.201 38.487 -0.073 0.000 1.113 42 N HN 1.066 nan 8.380 nan 0.000 0.561 43 G N -0.950 107.850 108.800 -0.001 0.000 2.195 43 G HA2 -0.309 3.651 3.960 0.000 0.000 0.224 43 G HA3 -0.309 3.651 3.960 0.000 0.000 0.224 43 G C -0.075 174.819 174.900 -0.009 0.000 0.990 43 G CA 0.501 45.609 45.100 0.014 0.000 0.639 43 G HN 0.601 nan 8.290 nan 0.000 0.514 44 K N 1.123 121.510 120.400 -0.021 0.000 2.182 44 K HA 0.552 4.872 4.320 0.000 0.000 0.262 44 K C 0.413 177.001 176.600 -0.020 0.000 0.957 44 K CA -0.820 55.457 56.287 -0.017 0.000 0.842 44 K CB 0.676 33.168 32.500 -0.013 0.000 1.099 44 K HN 0.090 nan 8.250 nan 0.000 0.438 45 K N 3.482 123.870 120.400 -0.019 0.000 2.511 45 K HA -0.019 4.302 4.320 0.000 0.000 0.280 45 K C -0.205 176.388 176.600 -0.011 0.000 1.008 45 K CA 0.410 56.684 56.287 -0.021 0.000 1.050 45 K CB 0.169 32.656 32.500 -0.023 0.000 0.889 45 K HN 0.479 nan 8.250 nan 0.000 0.484 46 I N 6.477 127.042 120.570 -0.008 0.000 2.396 46 I HA 0.019 4.189 4.170 0.000 0.000 0.289 46 I C -1.384 174.726 176.117 -0.012 0.000 1.056 46 I CA -1.775 59.527 61.300 0.005 0.000 1.365 46 I CB 0.940 38.952 38.000 0.019 0.000 1.407 46 I HN 0.505 nan 8.210 nan 0.000 0.509 47 P HA -0.171 nan 4.420 nan 0.000 0.211 47 P C 0.378 177.664 177.300 -0.024 0.000 1.179 47 P CA 1.140 64.233 63.100 -0.013 0.000 0.910 47 P CB 0.152 31.850 31.700 -0.005 0.000 0.785 48 K N 0.632 121.018 120.400 -0.023 0.000 2.222 48 K HA 0.269 4.589 4.320 0.000 0.000 0.243 48 K C -1.175 175.387 176.600 -0.064 0.000 1.160 48 K CA -0.248 56.017 56.287 -0.036 0.000 1.090 48 K CB -0.394 32.092 32.500 -0.022 0.000 1.694 48 K HN -0.209 nan 8.250 nan 0.000 0.361 49 V N 4.112 123.976 119.914 -0.082 0.000 2.348 49 V HA 0.130 4.250 4.120 0.000 0.000 0.270 49 V C 0.095 176.083 176.094 -0.177 0.000 1.037 49 V CA -0.705 61.518 62.300 -0.128 0.000 0.872 49 V CB 1.146 32.904 31.823 -0.108 0.000 1.002 49 V HN 0.613 nan 8.190 nan 0.000 0.464 50 E N 5.314 125.331 120.200 -0.305 0.000 2.257 50 E HA 0.236 4.586 4.350 0.000 0.000 0.278 50 E C -0.486 175.882 176.600 -0.387 0.000 1.049 50 E CA -0.127 56.032 56.400 -0.401 0.000 0.876 50 E CB 1.011 30.311 29.700 -0.667 0.000 1.035 50 E HN 0.436 nan 8.360 nan 0.000 0.419 51 M N 1.912 121.414 119.600 -0.164 0.000 2.238 51 M HA 0.147 4.627 4.480 0.000 0.000 0.350 51 M C 0.561 176.880 176.300 0.032 0.000 1.138 51 M CA -0.602 54.666 55.300 -0.054 0.000 1.040 51 M CB 1.368 33.947 32.600 -0.034 0.000 1.639 51 M HN 0.342 nan 8.290 nan 0.000 0.451 52 S N 1.885 117.654 115.700 0.116 0.000 2.624 52 S HA 0.313 4.783 4.470 0.000 0.000 0.263 52 S C -0.165 174.493 174.600 0.096 0.000 1.287 52 S CA -0.708 57.577 58.200 0.142 0.000 0.990 52 S CB 0.878 64.194 63.200 0.193 0.000 0.950 52 S HN 0.605 nan 8.310 nan 0.000 0.561 53 D N 0.999 121.449 120.400 0.083 0.000 2.313 53 D HA 0.172 4.812 4.640 0.000 0.000 0.247 53 D C 0.308 176.642 176.300 0.057 0.000 1.094 53 D CA -0.169 53.868 54.000 0.062 0.000 0.925 53 D CB 0.453 41.284 40.800 0.051 0.000 1.188 53 D HN 0.440 nan 8.370 nan 0.000 0.430 54 M N 1.086 120.723 119.600 0.063 0.000 2.252 54 M HA 0.024 4.504 4.480 0.000 0.000 0.348 54 M C -0.024 176.294 176.300 0.030 0.000 1.334 54 M CA 0.770 56.120 55.300 0.083 0.000 1.071 54 M CB 0.132 32.807 32.600 0.125 0.000 1.763 54 M HN 0.224 nan 8.290 nan 0.000 0.452 55 S N 3.467 119.084 115.700 -0.138 0.000 2.697 55 S HA 0.890 5.360 4.470 0.000 0.000 0.289 55 S C -0.990 173.335 174.600 -0.459 0.000 1.149 55 S CA -0.729 57.236 58.200 -0.391 0.000 0.850 55 S CB 2.227 64.982 63.200 -0.741 0.000 1.151 55 S HN 0.565 nan 8.310 nan 0.000 0.491 56 F N -0.504 119.130 119.950 -0.527 0.000 2.631 56 F HA 0.842 5.368 4.527 -0.000 0.000 0.308 56 F C -0.287 175.486 175.800 -0.045 0.000 1.097 56 F CA -0.950 56.783 58.000 -0.445 0.000 0.952 56 F CB 0.737 39.205 39.000 -0.887 0.000 1.307 56 F HN 0.568 nan 8.300 nan 0.000 0.450 57 S N 0.787 116.615 115.700 0.213 0.000 2.730 57 S HA 0.296 4.766 4.470 0.000 0.000 0.284 57 S C 0.813 175.384 174.600 -0.048 0.000 1.153 57 S CA -0.443 57.803 58.200 0.077 0.000 0.995 57 S CB 1.401 64.638 63.200 0.063 0.000 1.058 57 S HN 0.985 nan 8.310 nan 0.000 0.552 58 K N 0.267 120.567 120.400 -0.167 0.000 2.360 58 K HA -0.163 4.157 4.320 0.000 0.000 0.201 58 K C 0.277 176.587 176.600 -0.484 0.000 1.046 58 K CA 1.717 57.811 56.287 -0.322 0.000 0.940 58 K CB -0.637 31.720 32.500 -0.238 0.000 0.748 58 K HN 0.724 nan 8.250 nan 0.000 0.465 59 D N -1.272 118.952 120.400 -0.292 0.000 2.328 59 D HA -0.084 4.556 4.640 0.000 0.000 0.221 59 D C 0.041 176.275 176.300 -0.110 0.000 1.072 59 D CA -0.191 53.665 54.000 -0.240 0.000 0.850 59 D CB -0.486 40.271 40.800 -0.071 0.000 0.922 59 D HN 0.563 nan 8.370 nan 0.000 0.516 60 W N 0.038 121.355 121.300 0.029 0.000 0.883 60 W HA -0.297 4.363 4.660 0.000 0.000 0.225 60 W C 0.532 176.910 176.519 -0.236 0.000 0.945 60 W CA 0.479 57.752 57.345 -0.120 0.000 0.357 60 W CB -2.033 27.334 29.460 -0.154 0.000 1.943 60 W HN 0.168 nan 8.180 nan 0.000 1.179 61 S N 1.376 117.127 115.700 0.084 0.000 2.562 61 S HA 0.497 4.967 4.470 0.000 0.000 0.281 61 S C -0.259 174.259 174.600 -0.137 0.000 1.333 61 S CA -0.431 57.786 58.200 0.027 0.000 1.052 61 S CB 0.645 63.877 63.200 0.052 0.000 0.884 61 S HN 0.075 nan 8.310 nan 0.000 0.506 62 F N 1.822 121.588 119.950 -0.307 0.000 2.370 62 F HA 0.584 5.111 4.527 0.000 0.000 0.324 62 F C 0.293 175.683 175.800 -0.683 0.000 1.116 62 F CA -0.506 57.179 58.000 -0.526 0.000 1.123 62 F CB 0.856 39.409 39.000 -0.744 0.000 1.238 62 F HN 0.781 nan 8.300 nan 0.000 0.536 63 Y N 0.337 120.557 120.300 -0.133 0.000 2.571 63 Y HA 0.805 5.355 4.550 0.001 0.000 0.341 63 Y C -1.704 174.342 175.900 0.243 0.000 1.076 63 Y CA -1.725 56.402 58.100 0.045 0.000 1.029 63 Y CB 1.503 39.936 38.460 -0.045 0.000 1.308 63 Y HN 0.616 nan 8.280 nan 0.000 0.461 64 I N 2.884 123.729 120.570 0.459 0.000 2.775 64 I HA 0.507 4.678 4.170 0.000 0.000 0.295 64 I C -2.263 174.065 176.117 0.353 0.000 1.287 64 I CA -1.131 60.379 61.300 0.350 0.000 1.029 64 I CB 2.206 40.372 38.000 0.277 0.000 1.282 64 I HN 0.800 nan 8.210 nan 0.000 0.426 65 L N 7.097 128.525 121.223 0.343 0.000 2.298 65 L HA 0.832 5.172 4.340 0.000 0.000 0.284 65 L C -0.510 176.504 176.870 0.241 0.000 1.013 65 L CA -0.063 54.975 54.840 0.331 0.000 0.824 65 L CB 1.285 43.541 42.059 0.327 0.000 1.221 65 L HN 0.640 nan 8.230 nan 0.000 0.418 66 A N 3.971 126.876 122.820 0.143 0.000 2.305 66 A HA 0.768 5.088 4.320 0.000 0.000 0.322 66 A C -1.188 176.420 177.584 0.041 0.000 1.187 66 A CA -0.287 51.770 52.037 0.032 0.000 0.825 66 A CB 0.271 19.246 19.000 -0.041 0.000 1.164 66 A HN 0.964 nan 8.150 nan 0.000 0.498 67 H N -1.288 117.731 119.070 -0.086 0.000 2.996 67 H HA 0.822 5.378 4.556 0.000 0.000 0.368 67 H C -0.749 174.517 175.328 -0.104 0.000 1.185 67 H CA -0.392 55.578 56.048 -0.129 0.000 1.160 67 H CB 1.682 31.377 29.762 -0.111 0.000 1.820 67 H HN 0.543 nan 8.280 nan 0.000 0.547 68 T N 1.105 115.621 114.554 -0.063 0.000 2.900 68 T HA 0.223 4.573 4.350 0.000 0.000 0.303 68 T C -1.109 173.605 174.700 0.023 0.000 1.142 68 T CA -0.968 61.098 62.100 -0.056 0.000 1.007 68 T CB 1.279 70.096 68.868 -0.086 0.000 1.156 68 T HN 0.697 nan 8.240 nan 0.000 0.490 69 E N 2.708 122.945 120.200 0.062 0.000 2.392 69 E HA 0.429 4.779 4.350 0.000 0.000 0.264 69 E C -0.661 176.048 176.600 0.180 0.000 1.024 69 E CA -0.023 56.440 56.400 0.105 0.000 0.903 69 E CB 0.599 30.337 29.700 0.065 0.000 0.963 69 E HN 0.516 nan 8.360 nan 0.000 0.432 70 F N -1.645 118.227 119.950 -0.130 0.000 2.688 70 F HA 0.358 4.885 4.527 -0.000 0.000 0.308 70 F C -1.381 174.344 175.800 -0.125 0.000 1.117 70 F CA -1.032 56.872 58.000 -0.161 0.000 0.976 70 F CB 1.285 40.031 39.000 -0.423 0.000 1.291 70 F HN 0.044 nan 8.300 nan 0.000 0.439 71 T N 5.154 119.537 114.554 -0.285 0.000 2.893 71 T HA 0.448 4.798 4.350 0.000 0.000 0.324 71 T C -2.773 171.818 174.700 -0.181 0.000 1.082 71 T CA -1.142 60.758 62.100 -0.333 0.000 0.983 71 T CB 1.032 69.833 68.868 -0.111 0.000 1.005 71 T HN 0.471 nan 8.240 nan 0.000 0.475 72 P HA 0.266 nan 4.420 nan 0.000 0.271 72 P C -0.171 177.241 177.300 0.186 0.000 1.218 72 P CA -0.174 63.021 63.100 0.158 0.000 0.780 72 P CB 0.752 32.605 31.700 0.256 0.000 0.901 73 T N -2.244 112.476 114.554 0.277 0.000 2.887 73 T HA 0.298 4.648 4.350 0.000 0.000 0.292 73 T C 0.896 175.702 174.700 0.175 0.000 1.087 73 T CA -0.538 61.666 62.100 0.174 0.000 1.009 73 T CB 1.630 70.579 68.868 0.135 0.000 1.203 73 T HN 0.195 nan 8.240 nan 0.000 0.518 74 E N 0.051 120.317 120.200 0.109 0.000 2.338 74 E HA -0.014 4.336 4.350 0.000 0.000 0.197 74 E C 1.875 178.521 176.600 0.078 0.000 1.007 74 E CA 1.814 58.264 56.400 0.083 0.000 0.849 74 E CB -0.320 29.410 29.700 0.050 0.000 0.774 74 E HN 0.831 nan 8.360 nan 0.000 0.506 75 T N -2.358 112.247 114.554 0.084 0.000 3.033 75 T HA 0.067 4.417 4.350 0.000 0.000 0.248 75 T C 0.539 175.281 174.700 0.070 0.000 1.040 75 T CA -0.158 61.979 62.100 0.061 0.000 1.133 75 T CB -0.033 68.862 68.868 0.045 0.000 0.895 75 T HN -0.116 nan 8.240 nan 0.000 0.465 76 D N 3.563 124.028 120.400 0.107 0.000 2.424 76 D HA 0.271 4.912 4.640 0.000 0.000 0.244 76 D C 0.349 176.718 176.300 0.115 0.000 1.134 76 D CA 0.430 54.469 54.000 0.064 0.000 0.881 76 D CB 1.354 42.212 40.800 0.097 0.000 1.191 76 D HN 0.508 nan 8.370 nan 0.000 0.445 77 T N -0.447 114.105 114.554 -0.003 0.000 2.945 77 T HA 0.632 4.982 4.350 0.000 0.000 0.286 77 T C -0.584 174.089 174.700 -0.046 0.000 1.025 77 T CA -0.754 61.432 62.100 0.144 0.000 1.039 77 T CB 1.068 70.044 68.868 0.179 0.000 1.068 77 T HN 0.230 nan 8.240 nan 0.000 0.497 78 Y N -0.494 120.014 120.300 0.348 0.000 2.524 78 Y HA 0.707 5.257 4.550 -0.000 0.000 0.347 78 Y C 0.090 176.056 175.900 0.111 0.000 1.005 78 Y CA -0.938 57.264 58.100 0.171 0.000 1.025 78 Y CB 2.462 40.937 38.460 0.025 0.000 1.275 78 Y HN 1.192 nan 8.280 nan 0.000 0.460 79 A N 0.706 123.563 122.820 0.062 0.000 2.594 79 A HA 0.729 5.049 4.320 0.000 0.000 0.291 79 A C -1.889 175.613 177.584 -0.137 0.000 1.105 79 A CA -0.735 51.202 52.037 -0.166 0.000 0.694 79 A CB 1.338 19.985 19.000 -0.588 0.000 1.291 79 A HN 0.822 nan 8.150 nan 0.000 0.410 80 c N 0.733 119.240 118.600 -0.154 0.000 2.369 80 c HA 0.799 5.369 4.570 0.000 0.000 0.322 80 c C -0.011 174.005 174.090 -0.124 0.000 1.258 80 c CA -0.450 55.808 56.329 -0.118 0.000 1.487 80 c CB 0.317 42.777 42.510 -0.085 0.000 2.165 80 c HN 0.882 nan 8.230 nan 0.000 0.483 81 R N 4.316 124.750 120.500 -0.110 0.000 2.295 81 R HA 0.732 5.073 4.340 0.000 0.000 0.324 81 R C -1.395 174.853 176.300 -0.088 0.000 0.968 81 R CA -0.275 55.768 56.100 -0.095 0.000 0.837 81 R CB 1.185 31.434 30.300 -0.085 0.000 1.133 81 R HN 0.651 nan 8.270 nan 0.000 0.450 82 V N 5.040 124.905 119.914 -0.081 0.000 2.409 82 V HA 0.337 4.457 4.120 0.000 0.000 0.291 82 V C -0.445 175.610 176.094 -0.064 0.000 1.020 82 V CA -0.735 61.509 62.300 -0.094 0.000 0.848 82 V CB 1.625 33.379 31.823 -0.114 0.000 0.990 82 V HN 0.667 nan 8.190 nan 0.000 0.430 83 K N 3.934 124.294 120.400 -0.067 0.000 2.307 83 K HA 0.657 4.977 4.320 0.000 0.000 0.263 83 K C -1.354 175.247 176.600 0.003 0.000 0.973 83 K CA -0.540 55.730 56.287 -0.028 0.000 0.846 83 K CB 1.166 33.646 32.500 -0.035 0.000 1.100 83 K HN 0.909 nan 8.250 nan 0.000 0.438 84 H N 1.657 120.686 119.070 -0.069 0.000 3.012 84 H HA 0.182 4.738 4.556 0.000 0.000 0.367 84 H C -0.114 175.219 175.328 0.008 0.000 1.211 84 H CA -0.480 55.538 56.048 -0.050 0.000 1.139 84 H CB 1.852 31.561 29.762 -0.090 0.000 1.838 84 H HN 0.686 nan 8.280 nan 0.000 0.550 85 D N 1.101 121.259 120.400 -0.403 0.000 2.265 85 D HA -0.150 4.490 4.640 0.000 0.000 0.208 85 D C 1.712 178.038 176.300 0.044 0.000 0.977 85 D CA 1.776 55.683 54.000 -0.155 0.000 0.871 85 D CB 0.034 40.711 40.800 -0.205 0.000 0.925 85 D HN 0.546 nan 8.370 nan 0.000 0.485 86 S N -1.054 114.796 115.700 0.251 0.000 2.470 86 S HA 0.026 4.496 4.470 0.000 0.000 0.225 86 S C 0.987 175.672 174.600 0.141 0.000 1.006 86 S CA 0.042 58.382 58.200 0.232 0.000 0.934 86 S CB 0.127 63.517 63.200 0.317 0.000 0.778 86 S HN 0.061 nan 8.310 nan 0.000 0.517 87 M N 0.994 120.672 119.600 0.129 0.000 2.268 87 M HA 0.585 5.065 4.480 0.000 0.000 0.344 87 M C 1.149 177.479 176.300 0.051 0.000 1.106 87 M CA -0.346 55.001 55.300 0.077 0.000 1.010 87 M CB 1.915 34.556 32.600 0.068 0.000 1.649 87 M HN 0.170 nan 8.290 nan 0.000 0.443 88 A N 2.898 125.741 122.820 0.038 0.000 1.877 88 A HA -0.032 4.288 4.320 0.000 0.000 0.216 88 A C 0.598 178.195 177.584 0.021 0.000 1.186 88 A CA 1.384 53.437 52.037 0.026 0.000 0.620 88 A CB -0.077 18.937 19.000 0.023 0.000 0.822 88 A HN 0.821 nan 8.150 nan 0.000 0.443 89 E N -0.646 119.567 120.200 0.022 0.000 2.244 89 E HA 0.445 4.795 4.350 0.000 0.000 0.266 89 E C -2.775 173.834 176.600 0.014 0.000 0.914 89 E CA -2.536 53.873 56.400 0.016 0.000 0.794 89 E CB 1.063 30.773 29.700 0.016 0.000 1.210 89 E HN 0.061 nan 8.360 nan 0.000 0.414 90 P HA 0.009 nan 4.420 nan 0.000 0.267 90 P C -1.026 176.271 177.300 -0.006 0.000 1.205 90 P CA 0.104 63.201 63.100 -0.005 0.000 0.765 90 P CB 0.398 32.089 31.700 -0.015 0.000 0.828 91 K N 2.012 122.405 120.400 -0.011 0.000 2.211 91 K HA 0.399 4.719 4.320 0.000 0.000 0.275 91 K C -0.713 175.867 176.600 -0.034 0.000 1.024 91 K CA -0.252 56.029 56.287 -0.009 0.000 0.887 91 K CB 0.483 32.982 32.500 -0.001 0.000 1.084 91 K HN 0.338 nan 8.250 nan 0.000 0.463 92 T N 3.510 118.042 114.554 -0.036 0.000 2.779 92 T HA 0.355 4.705 4.350 0.000 0.000 0.280 92 T C -1.025 173.624 174.700 -0.084 0.000 0.987 92 T CA -0.813 61.225 62.100 -0.104 0.000 0.966 92 T CB 1.077 69.852 68.868 -0.155 0.000 0.933 92 T HN 0.430 nan 8.240 nan 0.000 0.442 93 V N 1.549 121.401 119.914 -0.102 0.000 2.487 93 V HA 0.642 4.762 4.120 0.000 0.000 0.298 93 V C -1.133 174.942 176.094 -0.033 0.000 1.028 93 V CA -1.196 61.103 62.300 -0.002 0.000 0.860 93 V CB 0.455 32.315 31.823 0.061 0.000 0.991 93 V HN 0.745 nan 8.190 nan 0.000 0.427 94 Y N 2.975 123.335 120.300 0.101 0.000 2.304 94 Y HA 0.398 4.948 4.550 -0.000 0.000 0.327 94 Y C 0.234 176.263 175.900 0.215 0.000 1.209 94 Y CA 0.149 58.334 58.100 0.142 0.000 1.299 94 Y CB 0.985 39.507 38.460 0.103 0.000 1.249 94 Y HN 0.905 nan 8.280 nan 0.000 0.519 95 W N 4.908 126.337 121.300 0.215 0.000 2.303 95 W HA 0.153 4.813 4.660 0.000 0.000 0.318 95 W C -0.708 175.917 176.519 0.176 0.000 1.362 95 W CA -0.698 56.741 57.345 0.157 0.000 1.234 95 W CB 0.272 29.802 29.460 0.117 0.000 1.248 95 W HN 0.390 nan 8.180 nan 0.000 0.546 96 D N 5.378 125.674 120.400 -0.174 0.000 2.425 96 D HA 0.225 4.865 4.640 0.000 0.000 0.240 96 D C 1.026 176.980 176.300 -0.576 0.000 1.080 96 D CA -0.413 53.393 54.000 -0.324 0.000 0.836 96 D CB 1.102 41.857 40.800 -0.075 0.000 1.125 96 D HN 0.559 nan 8.370 nan 0.000 0.525 97 R N 1.892 121.925 120.500 -0.778 0.000 2.159 97 R HA -0.080 4.260 4.340 0.000 0.000 0.237 97 R C 0.526 176.722 176.300 -0.172 0.000 1.131 97 R CA 1.086 56.845 56.100 -0.569 0.000 0.982 97 R CB 0.245 30.255 30.300 -0.484 0.000 0.868 97 R HN 0.429 nan 8.270 nan 0.000 0.453 98 D N -0.584 119.733 120.400 -0.140 0.000 2.340 98 D HA 0.072 4.712 4.640 0.000 0.000 0.220 98 D C 0.718 177.011 176.300 -0.012 0.000 1.039 98 D CA 0.804 54.773 54.000 -0.053 0.000 0.866 98 D CB 0.378 41.147 40.800 -0.052 0.000 0.913 98 D HN 0.199 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.603 119.600 0.004 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.329 55.300 0.049 0.000 0.988 99 M CB 0.000 32.629 32.600 0.048 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411