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 3i6g_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 0.000 176.284 176.300 -0.027 0.000 1.140 0 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 I N 3.695 124.234 120.570 -0.053 0.000 2.359 1 I HA 0.488 4.658 4.170 0.000 0.000 0.294 1 I C -0.739 175.395 176.117 0.028 0.000 0.987 1 I CA -0.078 61.182 61.300 -0.068 0.000 1.225 1 I CB 1.628 39.496 38.000 -0.220 0.000 1.366 1 I HN 0.755 nan 8.210 nan 0.000 0.466 2 Q N 6.050 125.892 119.800 0.070 0.000 2.310 2 Q HA 0.538 4.878 4.340 0.000 0.000 0.270 2 Q C -0.981 175.123 176.000 0.173 0.000 1.025 2 Q CA -0.591 55.308 55.803 0.161 0.000 0.772 2 Q CB 2.715 31.530 28.738 0.129 0.000 1.253 2 Q HN 0.441 nan 8.270 nan 0.000 0.450 3 R N 1.057 121.714 120.500 0.262 0.000 2.561 3 R HA 0.469 4.809 4.340 0.000 0.000 0.297 3 R C -0.679 175.759 176.300 0.231 0.000 0.969 3 R CA -0.717 55.510 56.100 0.211 0.000 0.879 3 R CB 2.244 32.659 30.300 0.192 0.000 1.178 3 R HN 0.406 nan 8.270 nan 0.000 0.445 4 T N 3.762 118.410 114.554 0.158 0.000 2.897 4 T HA 0.282 4.632 4.350 0.000 0.000 0.294 4 T C -2.189 172.541 174.700 0.049 0.000 1.004 4 T CA -1.823 60.340 62.100 0.105 0.000 1.106 4 T CB 0.735 69.662 68.868 0.099 0.000 0.949 4 T HN 0.312 nan 8.240 nan 0.000 0.520 5 P HA 0.245 nan 4.420 nan 0.000 0.271 5 P C -1.012 176.292 177.300 0.006 0.000 1.220 5 P CA -0.401 62.672 63.100 -0.044 0.000 0.768 5 P CB 0.504 32.010 31.700 -0.324 0.000 0.848 6 K N 3.290 123.725 120.400 0.058 0.000 2.258 6 K HA 0.435 4.755 4.320 0.000 0.000 0.284 6 K C 0.094 176.722 176.600 0.046 0.000 1.051 6 K CA -0.164 56.157 56.287 0.056 0.000 0.923 6 K CB 0.388 32.935 32.500 0.079 0.000 1.046 6 K HN 0.424 nan 8.250 nan 0.000 0.474 7 I N 2.935 123.537 120.570 0.054 0.000 2.433 7 I HA 0.270 4.440 4.170 0.000 0.000 0.292 7 I C -0.436 175.762 176.117 0.136 0.000 1.001 7 I CA -0.798 60.544 61.300 0.070 0.000 1.119 7 I CB 1.721 39.742 38.000 0.034 0.000 1.289 7 I HN 0.388 nan 8.210 nan 0.000 0.438 8 Q N 5.359 125.294 119.800 0.224 0.000 2.285 8 Q HA 0.575 4.915 4.340 0.000 0.000 0.269 8 Q C -1.453 174.815 176.000 0.446 0.000 1.030 8 Q CA -0.759 55.222 55.803 0.298 0.000 0.788 8 Q CB 3.504 32.397 28.738 0.258 0.000 1.266 8 Q HN 0.411 nan 8.270 nan 0.000 0.438 9 V N 3.577 123.733 119.914 0.404 0.000 2.448 9 V HA 0.675 4.795 4.120 0.000 0.000 0.295 9 V C -0.974 175.406 176.094 0.476 0.000 1.025 9 V CA -0.648 61.845 62.300 0.322 0.000 0.859 9 V CB 0.431 32.389 31.823 0.225 0.000 0.988 9 V HN 0.770 nan 8.190 nan 0.000 0.431 10 Y N 1.441 121.740 120.300 -0.002 0.000 2.741 10 Y HA 0.721 5.271 4.550 -0.000 0.000 0.339 10 Y C -0.402 175.391 175.900 -0.180 0.000 1.226 10 Y CA -1.335 56.795 58.100 0.050 0.000 1.072 10 Y CB 0.681 39.214 38.460 0.122 0.000 1.331 10 Y HN 0.557 nan 8.280 nan 0.000 0.453 11 S N 0.878 116.607 115.700 0.048 0.000 2.654 11 S HA 0.473 4.943 4.470 0.000 0.000 0.283 11 S C 0.795 175.419 174.600 0.041 0.000 1.180 11 S CA -0.494 57.672 58.200 -0.057 0.000 1.021 11 S CB 2.265 65.577 63.200 0.187 0.000 1.018 11 S HN 1.014 nan 8.310 nan 0.000 0.532 12 R N 0.532 121.007 120.500 -0.041 0.000 2.066 12 R HA -0.044 4.296 4.340 0.000 0.000 0.232 12 R C 0.079 176.233 176.300 -0.243 0.000 1.131 12 R CA 1.166 57.157 56.100 -0.181 0.000 0.955 12 R CB -0.171 29.953 30.300 -0.294 0.000 0.851 12 R HN 0.772 nan 8.270 nan 0.000 0.432 13 H N -0.371 118.786 119.070 0.145 0.000 2.616 13 H HA 0.343 4.899 4.556 -0.000 0.000 0.353 13 H C -2.320 173.098 175.328 0.150 0.000 1.170 13 H CA -2.904 53.217 56.048 0.123 0.000 1.212 13 H CB 1.061 30.882 29.762 0.097 0.000 1.653 13 H HN 0.040 nan 8.280 nan 0.000 0.537 14 P HA -0.010 nan 4.420 nan 0.000 0.260 14 P C -0.464 176.965 177.300 0.216 0.000 1.172 14 P CA 0.169 63.395 63.100 0.210 0.000 0.760 14 P CB 0.182 31.969 31.700 0.144 0.000 0.773 15 A N 3.409 126.387 122.820 0.263 0.000 2.462 15 A HA 0.232 4.552 4.320 0.000 0.000 0.243 15 A C 0.265 177.938 177.584 0.148 0.000 1.076 15 A CA 0.249 52.449 52.037 0.272 0.000 0.773 15 A CB -0.202 19.080 19.000 0.470 0.000 1.010 15 A HN 0.598 nan 8.150 nan 0.000 0.493 16 E N 2.280 122.537 120.200 0.095 0.000 2.361 16 E HA 0.124 4.474 4.350 0.000 0.000 0.270 16 E C -1.069 175.538 176.600 0.012 0.000 0.911 16 E CA -0.687 55.740 56.400 0.045 0.000 0.818 16 E CB 0.591 30.308 29.700 0.029 0.000 1.332 16 E HN 0.795 nan 8.360 nan 0.000 0.402 17 N N 2.248 120.961 118.700 0.021 0.000 2.292 17 N HA -0.014 4.726 4.740 0.000 0.000 0.258 17 N C 0.922 176.422 175.510 -0.016 0.000 1.261 17 N CA 2.018 55.073 53.050 0.008 0.000 0.845 17 N CB 1.123 39.623 38.487 0.022 0.000 1.064 17 N HN 0.941 nan 8.380 nan 0.000 0.471 18 G N 1.688 110.465 108.800 -0.038 0.000 2.234 18 G HA2 -0.247 3.713 3.960 0.000 0.000 0.235 18 G HA3 -0.247 3.713 3.960 0.000 0.000 0.235 18 G C -0.069 174.793 174.900 -0.064 0.000 0.997 18 G CA -0.126 44.950 45.100 -0.041 0.000 0.623 18 G HN 0.537 nan 8.290 nan 0.000 0.514 19 K N 1.680 122.029 120.400 -0.084 0.000 2.274 19 K HA 0.548 4.868 4.320 0.000 0.000 0.262 19 K C 0.647 177.153 176.600 -0.156 0.000 0.961 19 K CA 0.106 56.339 56.287 -0.091 0.000 0.833 19 K CB 1.879 34.345 32.500 -0.056 0.000 1.102 19 K HN 0.482 nan 8.250 nan 0.000 0.436 20 S N 2.572 118.181 115.700 -0.153 0.000 2.559 20 S HA 0.039 4.509 4.470 0.000 0.000 0.282 20 S C 0.207 174.698 174.600 -0.182 0.000 1.336 20 S CA -0.062 58.008 58.200 -0.217 0.000 1.037 20 S CB 0.584 63.686 63.200 -0.163 0.000 0.853 20 S HN 0.762 nan 8.310 nan 0.000 0.523 21 N N -0.177 118.368 118.700 -0.257 0.000 3.526 21 N HA 0.526 5.266 4.740 0.000 0.000 0.328 21 N C -2.185 173.309 175.510 -0.026 0.000 1.601 21 N CA -0.821 52.219 53.050 -0.017 0.000 0.834 21 N CB 0.637 39.125 38.487 0.001 0.000 1.983 21 N HN 0.617 nan 8.380 nan 0.000 0.579 22 F N 0.816 120.914 119.950 0.247 0.000 2.547 22 F HA 0.498 5.025 4.527 0.000 0.000 0.316 22 F C -0.295 175.368 175.800 -0.228 0.000 1.121 22 F CA -0.770 57.281 58.000 0.085 0.000 0.911 22 F CB 1.687 40.659 39.000 -0.047 0.000 1.179 22 F HN 0.242 nan 8.300 nan 0.000 0.443 23 L N 5.069 125.937 121.223 -0.592 0.000 2.276 23 L HA 0.518 4.858 4.340 0.000 0.000 0.286 23 L C -0.866 175.689 176.870 -0.526 0.000 1.061 23 L CA -0.163 54.062 54.840 -1.025 0.000 0.807 23 L CB 0.279 41.305 42.059 -1.721 0.000 1.177 23 L HN 0.449 nan 8.230 nan 0.000 0.429 24 N N 3.692 122.025 118.700 -0.612 0.000 2.361 24 N HA 0.422 5.162 4.740 0.000 0.000 0.302 24 N C -1.411 173.864 175.510 -0.391 0.000 1.074 24 N CA -0.335 52.403 53.050 -0.521 0.000 0.850 24 N CB 1.864 39.751 38.487 -1.001 0.000 1.228 24 N HN 0.644 nan 8.380 nan 0.000 0.491 25 c N 3.364 121.922 118.600 -0.071 0.000 2.344 25 c HA 0.448 5.018 4.570 0.000 0.000 0.326 25 c C -1.134 173.127 174.090 0.285 0.000 1.201 25 c CA -0.736 55.646 56.329 0.088 0.000 1.410 25 c CB -1.243 41.294 42.510 0.045 0.000 2.070 25 c HN 0.678 nan 8.230 nan 0.000 0.445 26 Y N 6.390 126.840 120.300 0.250 0.000 2.331 26 Y HA 0.594 5.144 4.550 -0.000 0.000 0.338 26 Y C -0.147 175.896 175.900 0.238 0.000 0.976 26 Y CA -0.610 57.666 58.100 0.294 0.000 1.137 26 Y CB 1.421 40.109 38.460 0.380 0.000 1.172 26 Y HN 0.671 nan 8.280 nan 0.000 0.478 27 V N 3.718 123.534 119.914 -0.164 0.000 2.409 27 V HA 0.908 5.028 4.120 0.000 0.000 0.291 27 V C -0.607 175.430 176.094 -0.095 0.000 1.020 27 V CA -0.284 61.930 62.300 -0.142 0.000 0.848 27 V CB 0.762 32.469 31.823 -0.193 0.000 0.990 27 V HN 0.818 nan 8.190 nan 0.000 0.430 28 S N 2.244 117.950 115.700 0.009 0.000 2.627 28 S HA 0.872 5.342 4.470 0.000 0.000 0.283 28 S C 0.679 175.431 174.600 0.253 0.000 1.127 28 S CA -0.095 58.181 58.200 0.126 0.000 0.863 28 S CB 1.382 64.541 63.200 -0.068 0.000 1.121 28 S HN 2.630 nan 8.310 nan 0.000 0.479 29 G N 0.462 109.374 108.800 0.187 0.000 2.160 29 G HA2 -0.202 3.758 3.960 0.000 0.000 0.251 29 G HA3 -0.202 3.758 3.960 0.000 0.000 0.251 29 G C -0.236 174.768 174.900 0.172 0.000 1.008 29 G CA 0.657 45.838 45.100 0.136 0.000 0.724 29 G HN 1.560 nan 8.290 nan 0.000 0.514 30 F N -1.062 118.936 119.950 0.080 0.000 2.457 30 F HA 0.929 5.456 4.527 0.000 0.000 0.330 30 F C 0.168 176.131 175.800 0.270 0.000 1.069 30 F CA -1.979 56.044 58.000 0.039 0.000 1.009 30 F CB 1.365 40.214 39.000 -0.253 0.000 1.276 30 F HN 0.218 nan 8.300 nan 0.000 0.492 31 H N 0.468 119.762 119.070 0.373 0.000 3.153 31 H HA 0.246 4.802 4.556 -0.000 0.000 0.323 31 H C -3.025 172.589 175.328 0.477 0.000 1.096 31 H CA -1.176 55.113 56.048 0.401 0.000 1.385 31 H CB 2.718 32.578 29.762 0.163 0.000 2.027 31 H HN 0.472 nan 8.280 nan 0.000 0.499 32 P HA 0.006 nan 4.420 nan 0.000 0.282 32 P C 0.725 178.198 177.300 0.289 0.000 1.286 32 P CA 0.054 63.326 63.100 0.286 0.000 0.777 32 P CB 0.774 32.580 31.700 0.177 0.000 1.184 33 S N -2.561 113.081 115.700 -0.096 0.000 2.470 33 S HA -0.050 4.420 4.470 0.000 0.000 0.225 33 S C 0.684 175.317 174.600 0.056 0.000 1.006 33 S CA 0.270 58.258 58.200 -0.353 0.000 0.934 33 S CB -0.915 61.619 63.200 -1.110 0.000 0.778 33 S HN 0.446 nan 8.310 nan 0.000 0.517 34 D N 1.185 121.612 120.400 0.045 0.000 2.450 34 D HA 0.429 5.069 4.640 0.000 0.000 0.247 34 D C -0.584 175.782 176.300 0.110 0.000 1.162 34 D CA 0.335 54.354 54.000 0.031 0.000 0.879 34 D CB 0.207 40.994 40.800 -0.022 0.000 1.163 34 D HN 0.447 nan 8.370 nan 0.000 0.472 35 I N 1.843 122.430 120.570 0.029 0.000 2.771 35 I HA 0.179 4.349 4.170 0.000 0.000 0.291 35 I C -1.603 174.449 176.117 -0.109 0.000 1.527 35 I CA -0.592 60.688 61.300 -0.034 0.000 1.024 35 I CB 1.487 39.352 38.000 -0.224 0.000 1.388 35 I HN 0.472 nan 8.210 nan 0.000 0.447 36 E N 6.570 126.685 120.200 -0.143 0.000 2.195 36 E HA 0.742 5.092 4.350 0.000 0.000 0.271 36 E C -1.631 174.783 176.600 -0.311 0.000 0.923 36 E CA -0.878 55.406 56.400 -0.193 0.000 0.790 36 E CB 2.815 32.437 29.700 -0.130 0.000 1.155 36 E HN 0.245 nan 8.360 nan 0.000 0.402 37 V N 2.142 121.755 119.914 -0.501 0.000 2.686 37 V HA 0.370 4.490 4.120 0.000 0.000 0.306 37 V C -1.220 174.545 176.094 -0.547 0.000 1.065 37 V CA -0.797 61.098 62.300 -0.676 0.000 0.894 37 V CB 1.946 32.964 31.823 -1.342 0.000 1.004 37 V HN 0.780 nan 8.190 nan 0.000 0.424 38 D N 3.039 123.251 120.400 -0.313 0.000 2.671 38 D HA 0.698 5.338 4.640 0.000 0.000 0.232 38 D C -1.262 174.970 176.300 -0.114 0.000 1.114 38 D CA -0.477 53.416 54.000 -0.178 0.000 0.858 38 D CB 2.239 42.973 40.800 -0.109 0.000 1.544 38 D HN 0.245 nan 8.370 nan 0.000 0.471 39 L N 1.867 123.054 121.223 -0.060 0.000 2.295 39 L HA 0.518 4.858 4.340 0.000 0.000 0.285 39 L C -0.872 176.007 176.870 0.015 0.000 1.035 39 L CA -0.374 54.453 54.840 -0.022 0.000 0.806 39 L CB 1.102 43.143 42.059 -0.030 0.000 1.214 39 L HN 0.337 nan 8.230 nan 0.000 0.426 40 L N 3.791 125.040 121.223 0.043 0.000 2.333 40 L HA 0.521 4.861 4.340 0.000 0.000 0.280 40 L C 0.000 176.886 176.870 0.025 0.000 1.004 40 L CA -0.606 54.251 54.840 0.029 0.000 0.820 40 L CB 1.532 43.597 42.059 0.009 0.000 1.247 40 L HN 0.516 nan 8.230 nan 0.000 0.416 41 K N 4.454 124.832 120.400 -0.038 0.000 2.334 41 K HA 0.244 4.564 4.320 0.000 0.000 0.265 41 K C -0.394 176.094 176.600 -0.186 0.000 1.039 41 K CA -0.382 55.761 56.287 -0.240 0.000 0.920 41 K CB 0.416 32.837 32.500 -0.132 0.000 1.160 41 K HN 0.652 nan 8.250 nan 0.000 0.451 42 N N 3.351 121.924 118.700 -0.212 0.000 2.758 42 N HA -0.186 4.554 4.740 0.000 0.000 0.248 42 N C 0.488 175.961 175.510 -0.063 0.000 1.076 42 N CA 1.301 54.282 53.050 -0.116 0.000 0.696 42 N CB -1.496 36.931 38.487 -0.099 0.000 0.979 42 N HN 1.083 nan 8.380 nan 0.000 0.550 43 G N -1.006 107.765 108.800 -0.049 0.000 2.189 43 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 43 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 43 G C -0.167 174.720 174.900 -0.023 0.000 0.975 43 G CA 0.894 45.979 45.100 -0.026 0.000 0.644 43 G HN 0.594 nan 8.290 nan 0.000 0.537 44 E N 0.175 120.359 120.200 -0.028 0.000 2.183 44 E HA 0.429 4.779 4.350 0.000 0.000 0.271 44 E C 0.689 177.282 176.600 -0.011 0.000 0.919 44 E CA -1.027 55.363 56.400 -0.018 0.000 0.781 44 E CB 1.034 30.724 29.700 -0.016 0.000 1.140 44 E HN 0.557 nan 8.360 nan 0.000 0.402 45 R N 3.064 123.559 120.500 -0.009 0.000 2.590 45 R HA 0.183 4.523 4.340 0.000 0.000 0.274 45 R C -0.447 175.857 176.300 0.007 0.000 1.061 45 R CA -0.086 56.011 56.100 -0.005 0.000 1.081 45 R CB 0.218 30.510 30.300 -0.013 0.000 0.984 45 R HN 0.412 nan 8.270 nan 0.000 0.448 46 I N 3.160 123.740 120.570 0.016 0.000 2.365 46 I HA 0.042 4.212 4.170 0.000 0.000 0.291 46 I C 1.110 177.240 176.117 0.021 0.000 1.004 46 I CA -0.300 61.018 61.300 0.029 0.000 1.311 46 I CB 1.629 39.657 38.000 0.046 0.000 1.401 46 I HN 0.804 nan 8.210 nan 0.000 0.491 47 E N 3.678 123.891 120.200 0.021 0.000 2.033 47 E HA -0.131 4.219 4.350 0.000 0.000 0.189 47 E C 0.763 177.375 176.600 0.020 0.000 0.979 47 E CA 0.910 57.321 56.400 0.019 0.000 0.802 47 E CB 0.111 29.820 29.700 0.016 0.000 0.763 47 E HN 0.303 nan 8.360 nan 0.000 0.449 48 K N 1.783 122.194 120.400 0.019 0.000 2.715 48 K HA 0.077 4.397 4.320 0.000 0.000 0.248 48 K C -1.260 175.340 176.600 0.001 0.000 1.276 48 K CA 0.024 56.319 56.287 0.013 0.000 1.209 48 K CB -0.265 32.247 32.500 0.020 0.000 1.509 48 K HN -0.146 nan 8.250 nan 0.000 0.261 49 V N 1.423 121.334 119.914 -0.004 0.000 2.581 49 V HA 0.366 4.486 4.120 0.000 0.000 0.303 49 V C 0.120 176.149 176.094 -0.109 0.000 1.041 49 V CA -0.887 61.392 62.300 -0.036 0.000 0.907 49 V CB 1.931 33.779 31.823 0.041 0.000 0.994 49 V HN 0.463 nan 8.190 nan 0.000 0.442 50 E N 2.661 122.643 120.200 -0.364 0.000 2.264 50 E HA 0.647 4.997 4.350 0.000 0.000 0.260 50 E C -1.205 174.989 176.600 -0.678 0.000 0.961 50 E CA -0.733 55.330 56.400 -0.561 0.000 0.834 50 E CB 1.971 31.203 29.700 -0.778 0.000 1.230 50 E HN 0.921 nan 8.360 nan 0.000 0.412 51 H N -1.885 116.823 119.070 -0.603 0.000 3.046 51 H HA 0.361 4.917 4.556 0.000 0.000 0.361 51 H C -0.976 174.223 175.328 -0.214 0.000 1.235 51 H CA -0.974 54.713 56.048 -0.602 0.000 1.146 51 H CB 0.943 29.944 29.762 -1.269 0.000 1.859 51 H HN 0.543 nan 8.280 nan 0.000 0.548 52 S N 1.217 116.941 115.700 0.039 0.000 2.624 52 S HA 0.101 4.571 4.470 0.000 0.000 0.263 52 S C -0.127 174.516 174.600 0.072 0.000 1.287 52 S CA -0.744 57.508 58.200 0.088 0.000 0.990 52 S CB 0.685 63.997 63.200 0.186 0.000 0.950 52 S HN 0.597 nan 8.310 nan 0.000 0.561 53 D N 0.964 121.392 120.400 0.048 0.000 2.351 53 D HA 0.190 4.830 4.640 0.000 0.000 0.251 53 D C 0.120 176.441 176.300 0.036 0.000 1.137 53 D CA -0.329 53.695 54.000 0.040 0.000 0.879 53 D CB 0.780 41.589 40.800 0.014 0.000 1.181 53 D HN 0.468 nan 8.370 nan 0.000 0.448 54 L N 2.362 123.605 121.223 0.034 0.000 2.615 54 L HA -0.012 4.328 4.340 0.000 0.000 0.284 54 L C 0.176 177.026 176.870 -0.034 0.000 1.237 54 L CA 1.159 55.998 54.840 -0.002 0.000 0.905 54 L CB 0.224 42.261 42.059 -0.036 0.000 1.149 54 L HN 0.297 nan 8.230 nan 0.000 0.499 55 S N 3.519 119.105 115.700 -0.190 0.000 2.656 55 S HA 0.852 5.322 4.470 0.000 0.000 0.273 55 S C -1.178 173.149 174.600 -0.456 0.000 1.168 55 S CA -0.489 57.496 58.200 -0.358 0.000 0.817 55 S CB 0.839 63.740 63.200 -0.498 0.000 1.146 55 S HN 0.545 nan 8.310 nan 0.000 0.475 56 F N -0.351 119.411 119.950 -0.313 0.000 2.643 56 F HA 0.865 5.392 4.527 0.000 0.000 0.314 56 F C -0.014 175.817 175.800 0.051 0.000 1.096 56 F CA -0.912 56.971 58.000 -0.195 0.000 0.953 56 F CB 0.880 39.718 39.000 -0.269 0.000 1.345 56 F HN 0.416 nan 8.300 nan 0.000 0.468 57 S N 0.181 116.052 115.700 0.286 0.000 2.666 57 S HA 0.274 4.744 4.470 0.000 0.000 0.279 57 S C 1.037 175.619 174.600 -0.030 0.000 1.149 57 S CA -0.702 57.586 58.200 0.146 0.000 1.020 57 S CB 1.107 64.383 63.200 0.127 0.000 1.127 57 S HN 0.812 nan 8.310 nan 0.000 0.537 58 K N 0.910 121.238 120.400 -0.119 0.000 2.147 58 K HA -0.160 4.160 4.320 0.000 0.000 0.205 58 K C 0.871 177.222 176.600 -0.414 0.000 1.049 58 K CA 1.753 57.880 56.287 -0.268 0.000 0.936 58 K CB -0.275 32.124 32.500 -0.168 0.000 0.722 58 K HN 0.658 nan 8.250 nan 0.000 0.446 59 D N -1.804 118.465 120.400 -0.219 0.000 2.340 59 D HA -0.122 4.518 4.640 0.000 0.000 0.220 59 D C -0.162 176.127 176.300 -0.019 0.000 1.039 59 D CA 0.109 54.030 54.000 -0.131 0.000 0.866 59 D CB -0.448 40.341 40.800 -0.018 0.000 0.913 59 D HN 0.485 nan 8.370 nan 0.000 0.523 60 W N 0.173 121.448 121.300 -0.042 0.000 1.619 60 W HA -0.275 4.385 4.660 -0.000 0.000 0.250 60 W C 0.319 176.627 176.519 -0.352 0.000 1.014 60 W CA 0.442 57.648 57.345 -0.230 0.000 0.427 60 W CB -2.417 26.853 29.460 -0.316 0.000 2.027 60 W HN 0.182 nan 8.180 nan 0.000 1.216 61 S N 0.880 116.567 115.700 -0.021 0.000 2.564 61 S HA 0.551 5.021 4.470 0.000 0.000 0.278 61 S C -0.122 174.328 174.600 -0.250 0.000 1.333 61 S CA -0.550 57.585 58.200 -0.108 0.000 1.048 61 S CB 0.732 63.939 63.200 0.012 0.000 0.900 61 S HN 0.066 nan 8.310 nan 0.000 0.505 62 F N 1.803 121.536 119.950 -0.362 0.000 2.380 62 F HA 0.547 5.074 4.527 0.000 0.000 0.325 62 F C 0.307 175.823 175.800 -0.473 0.000 1.136 62 F CA -0.616 57.032 58.000 -0.586 0.000 1.171 62 F CB 0.621 38.988 39.000 -1.055 0.000 1.230 62 F HN 0.755 nan 8.300 nan 0.000 0.554 63 Y N -0.631 119.708 120.300 0.066 0.000 2.534 63 Y HA 0.835 5.385 4.550 -0.000 0.000 0.345 63 Y C -1.973 174.084 175.900 0.260 0.000 1.031 63 Y CA -1.892 56.299 58.100 0.151 0.000 1.022 63 Y CB 1.104 39.600 38.460 0.059 0.000 1.292 63 Y HN 0.466 nan 8.280 nan 0.000 0.459 64 L N 3.368 124.849 121.223 0.430 0.000 2.434 64 L HA 0.549 4.889 4.340 0.000 0.000 0.260 64 L C -1.685 175.439 176.870 0.423 0.000 0.983 64 L CA -1.095 53.977 54.840 0.386 0.000 0.820 64 L CB 2.631 44.913 42.059 0.371 0.000 1.361 64 L HN 0.740 nan 8.230 nan 0.000 0.410 65 L N 2.234 123.716 121.223 0.432 0.000 2.298 65 L HA 0.527 4.867 4.340 0.000 0.000 0.284 65 L C -1.375 175.695 176.870 0.333 0.000 1.013 65 L CA 0.030 55.156 54.840 0.477 0.000 0.824 65 L CB 0.858 43.174 42.059 0.429 0.000 1.221 65 L HN 0.264 nan 8.230 nan 0.000 0.418 66 Y N 5.472 125.921 120.300 0.248 0.000 2.342 66 Y HA 0.607 5.157 4.550 0.000 0.000 0.334 66 Y C -0.571 175.412 175.900 0.140 0.000 1.067 66 Y CA -0.040 58.138 58.100 0.130 0.000 1.128 66 Y CB 1.352 39.829 38.460 0.028 0.000 1.200 66 Y HN 0.594 nan 8.280 nan 0.000 0.464 67 Y N -0.775 119.578 120.300 0.089 0.000 2.581 67 Y HA 0.737 5.287 4.550 0.000 0.000 0.337 67 Y C -1.012 174.924 175.900 0.060 0.000 1.108 67 Y CA -1.274 56.830 58.100 0.007 0.000 1.033 67 Y CB 1.726 40.158 38.460 -0.046 0.000 1.318 67 Y HN 0.505 nan 8.280 nan 0.000 0.459 68 T N 1.157 115.811 114.554 0.167 0.000 2.923 68 T HA 0.272 4.622 4.350 0.000 0.000 0.311 68 T C -1.716 173.045 174.700 0.101 0.000 1.183 68 T CA -0.658 61.508 62.100 0.110 0.000 1.020 68 T CB 1.689 70.538 68.868 -0.032 0.000 1.165 68 T HN 0.891 nan 8.240 nan 0.000 0.482 69 E N 2.977 123.175 120.200 -0.003 0.000 2.313 69 E HA 0.532 4.882 4.350 0.000 0.000 0.276 69 E C -0.994 175.564 176.600 -0.070 0.000 1.031 69 E CA -0.461 55.685 56.400 -0.423 0.000 0.857 69 E CB 0.421 29.837 29.700 -0.473 0.000 1.040 69 E HN 0.458 nan 8.360 nan 0.000 0.408 70 F N 0.245 119.955 119.950 -0.400 0.000 2.713 70 F HA 0.448 4.975 4.527 -0.000 0.000 0.311 70 F C -1.568 174.112 175.800 -0.200 0.000 1.141 70 F CA -1.297 56.556 58.000 -0.244 0.000 0.939 70 F CB 1.213 40.034 39.000 -0.298 0.000 1.325 70 F HN 0.085 nan 8.300 nan 0.000 0.453 71 T N 3.216 117.525 114.554 -0.408 0.000 2.809 71 T HA 0.509 4.859 4.350 0.000 0.000 0.296 71 T C -2.926 171.515 174.700 -0.431 0.000 1.015 71 T CA -1.211 60.599 62.100 -0.484 0.000 0.954 71 T CB 1.234 69.986 68.868 -0.193 0.000 0.950 71 T HN 0.346 nan 8.240 nan 0.000 0.450 72 P HA 0.226 nan 4.420 nan 0.000 0.270 72 P C -0.026 177.310 177.300 0.060 0.000 1.242 72 P CA -0.267 62.766 63.100 -0.113 0.000 0.768 72 P CB 0.134 31.843 31.700 0.014 0.000 0.820 73 T N -0.967 113.691 114.554 0.174 0.000 2.925 73 T HA 0.289 4.639 4.350 0.000 0.000 0.285 73 T C 1.141 175.920 174.700 0.131 0.000 1.021 73 T CA -0.595 61.574 62.100 0.115 0.000 1.042 73 T CB 1.737 70.661 68.868 0.093 0.000 1.037 73 T HN 0.140 nan 8.240 nan 0.000 0.481 74 E N 1.263 121.508 120.200 0.076 0.000 2.171 74 E HA -0.196 4.154 4.350 0.000 0.000 0.197 74 E C 1.888 178.522 176.600 0.057 0.000 0.997 74 E CA 1.674 58.107 56.400 0.055 0.000 0.810 74 E CB -0.076 29.642 29.700 0.029 0.000 0.738 74 E HN 0.685 nan 8.360 nan 0.000 0.467 75 K N 0.433 120.868 120.400 0.058 0.000 1.992 75 K HA -0.035 4.285 4.320 0.000 0.000 0.210 75 K C 0.197 176.827 176.600 0.050 0.000 1.036 75 K CA 0.643 56.955 56.287 0.042 0.000 0.946 75 K CB -1.333 31.183 32.500 0.027 0.000 0.742 75 K HN -0.031 nan 8.250 nan 0.000 0.442 76 D N 3.157 123.593 120.400 0.061 0.000 2.662 76 D HA -0.038 4.602 4.640 0.000 0.000 0.233 76 D C -0.210 176.082 176.300 -0.015 0.000 1.129 76 D CA 0.884 54.877 54.000 -0.011 0.000 0.851 76 D CB 0.304 41.127 40.800 0.039 0.000 1.152 76 D HN 0.203 nan 8.370 nan 0.000 0.507 77 E N 1.114 121.230 120.200 -0.141 0.000 2.248 77 E HA 0.408 4.758 4.350 0.000 0.000 0.272 77 E C -0.712 175.748 176.600 -0.233 0.000 1.008 77 E CA -0.622 55.757 56.400 -0.034 0.000 0.856 77 E CB 1.145 30.844 29.700 -0.000 0.000 1.120 77 E HN 0.345 nan 8.360 nan 0.000 0.397 78 Y N -0.293 120.167 120.300 0.268 0.000 2.492 78 Y HA 0.629 5.179 4.550 0.000 0.000 0.346 78 Y C -0.186 175.832 175.900 0.196 0.000 0.997 78 Y CA -0.720 57.514 58.100 0.223 0.000 1.025 78 Y CB 2.351 40.965 38.460 0.256 0.000 1.263 78 Y HN 0.580 nan 8.280 nan 0.000 0.454 79 A N 0.769 123.738 122.820 0.247 0.000 2.609 79 A HA 0.709 5.029 4.320 0.000 0.000 0.291 79 A C -1.885 175.749 177.584 0.083 0.000 1.096 79 A CA -0.752 51.380 52.037 0.159 0.000 0.684 79 A CB 1.266 20.328 19.000 0.103 0.000 1.282 79 A HN 0.841 nan 8.150 nan 0.000 0.412 80 c N 0.963 119.597 118.600 0.056 0.000 2.345 80 c HA 0.820 5.390 4.570 0.000 0.000 0.323 80 c C 0.013 174.090 174.090 -0.022 0.000 1.276 80 c CA -0.491 55.837 56.329 -0.001 0.000 1.543 80 c CB 0.330 42.840 42.510 -0.001 0.000 2.211 80 c HN 0.902 nan 8.230 nan 0.000 0.493 81 R N 4.793 125.257 120.500 -0.061 0.000 2.338 81 R HA 0.775 5.115 4.340 0.000 0.000 0.317 81 R C -1.729 174.501 176.300 -0.117 0.000 0.968 81 R CA -0.320 55.739 56.100 -0.068 0.000 0.849 81 R CB 1.322 31.587 30.300 -0.059 0.000 1.128 81 R HN 0.645 nan 8.270 nan 0.000 0.448 82 V N 4.336 124.188 119.914 -0.102 0.000 2.588 82 V HA 0.341 4.461 4.120 0.000 0.000 0.304 82 V C -0.808 175.232 176.094 -0.091 0.000 1.042 82 V CA -0.949 61.269 62.300 -0.137 0.000 0.877 82 V CB 1.854 33.587 31.823 -0.150 0.000 0.996 82 V HN 0.750 nan 8.190 nan 0.000 0.425 83 N N 2.815 121.459 118.700 -0.094 0.000 2.314 83 N HA 0.521 5.261 4.740 0.000 0.000 0.294 83 N C -1.222 174.295 175.510 0.012 0.000 1.029 83 N CA -0.381 52.644 53.050 -0.041 0.000 0.845 83 N CB 1.317 39.773 38.487 -0.052 0.000 1.321 83 N HN 0.894 nan 8.380 nan 0.000 0.481 84 H N 2.156 121.177 119.070 -0.081 0.000 3.046 84 H HA 0.183 4.739 4.556 0.000 0.000 0.361 84 H C -0.084 175.235 175.328 -0.015 0.000 1.235 84 H CA -0.527 55.485 56.048 -0.060 0.000 1.146 84 H CB 1.794 31.510 29.762 -0.077 0.000 1.859 84 H HN 0.280 nan 8.280 nan 0.000 0.548 85 V N 3.231 122.825 119.914 -0.534 0.000 2.828 85 V HA -0.195 3.925 4.120 0.000 0.000 0.260 85 V C 1.938 177.975 176.094 -0.095 0.000 1.101 85 V CA 2.845 64.979 62.300 -0.276 0.000 1.123 85 V CB -0.617 31.033 31.823 -0.289 0.000 0.704 85 V HN 0.874 nan 8.190 nan 0.000 0.493 86 T N -2.448 112.135 114.554 0.048 0.000 3.129 86 T HA 0.217 4.567 4.350 0.000 0.000 0.251 86 T C 0.497 175.265 174.700 0.114 0.000 1.117 86 T CA 0.051 62.246 62.100 0.159 0.000 1.034 86 T CB -0.278 68.775 68.868 0.309 0.000 0.968 86 T HN 0.343 nan 8.240 nan 0.000 0.526 87 L N 2.680 123.956 121.223 0.088 0.000 2.276 87 L HA 0.374 4.714 4.340 0.000 0.000 0.286 87 L C 1.541 178.426 176.870 0.024 0.000 1.024 87 L CA -0.726 54.148 54.840 0.056 0.000 0.826 87 L CB 1.580 43.672 42.059 0.054 0.000 1.211 87 L HN 0.210 nan 8.230 nan 0.000 0.422 88 S N 1.797 117.510 115.700 0.021 0.000 2.419 88 S HA -0.138 4.332 4.470 0.000 0.000 0.235 88 S C 0.533 175.136 174.600 0.004 0.000 1.019 88 S CA 0.598 58.804 58.200 0.010 0.000 0.982 88 S CB -0.251 62.956 63.200 0.012 0.000 0.789 88 S HN 0.757 nan 8.310 nan 0.000 0.490 89 Q N -0.443 119.361 119.800 0.006 0.000 2.435 89 Q HA 0.555 4.895 4.340 0.000 0.000 0.282 89 Q C -3.577 172.422 176.000 -0.002 0.000 1.020 89 Q CA -2.544 53.259 55.803 -0.000 0.000 0.820 89 Q CB 0.651 29.389 28.738 0.000 0.000 1.436 89 Q HN -0.044 nan 8.270 nan 0.000 0.395 90 P HA -0.009 nan 4.420 nan 0.000 0.266 90 P C -1.057 176.236 177.300 -0.012 0.000 1.193 90 P CA 0.150 63.240 63.100 -0.017 0.000 0.770 90 P CB 0.463 32.148 31.700 -0.026 0.000 0.836 91 K N 2.900 123.291 120.400 -0.016 0.000 2.206 91 K HA 0.427 4.747 4.320 0.000 0.000 0.264 91 K C -0.750 175.844 176.600 -0.010 0.000 0.967 91 K CA -0.563 55.719 56.287 -0.007 0.000 0.844 91 K CB 0.626 33.124 32.500 -0.003 0.000 1.099 91 K HN 0.329 nan 8.250 nan 0.000 0.441 92 I N 5.043 125.615 120.570 0.003 0.000 2.355 92 I HA 0.229 4.399 4.170 0.000 0.000 0.288 92 I C -0.498 175.638 176.117 0.031 0.000 0.999 92 I CA -0.919 60.388 61.300 0.011 0.000 1.163 92 I CB 1.333 39.341 38.000 0.013 0.000 1.316 92 I HN 0.285 nan 8.210 nan 0.000 0.454 93 V N 7.115 127.055 119.914 0.044 0.000 2.347 93 V HA 0.283 4.403 4.120 0.000 0.000 0.280 93 V C 0.545 176.706 176.094 0.111 0.000 1.021 93 V CA -0.869 61.475 62.300 0.074 0.000 0.847 93 V CB 1.535 33.408 31.823 0.082 0.000 0.990 93 V HN 0.633 nan 8.190 nan 0.000 0.444 94 K N 3.201 123.672 120.400 0.119 0.000 2.237 94 K HA 0.143 4.463 4.320 0.000 0.000 0.270 94 K C -0.445 176.307 176.600 0.254 0.000 1.015 94 K CA -0.505 55.879 56.287 0.163 0.000 0.949 94 K CB 0.989 33.557 32.500 0.113 0.000 0.976 94 K HN 0.676 nan 8.250 nan 0.000 0.472 95 W N 4.740 126.103 121.300 0.105 0.000 2.546 95 W HA 0.005 4.665 4.660 0.000 0.000 0.323 95 W C -0.349 176.240 176.519 0.117 0.000 1.272 95 W CA -0.567 56.849 57.345 0.119 0.000 1.404 95 W CB -0.128 29.416 29.460 0.140 0.000 1.411 95 W HN 0.411 nan 8.180 nan 0.000 0.480 96 D N 5.789 126.196 120.400 0.011 0.000 2.517 96 D HA 0.058 4.698 4.640 0.000 0.000 0.220 96 D C 1.367 177.428 176.300 -0.400 0.000 1.158 96 D CA -0.014 53.883 54.000 -0.171 0.000 0.992 96 D CB 0.337 41.127 40.800 -0.016 0.000 1.058 96 D HN 0.550 nan 8.370 nan 0.000 0.516 97 R N 1.466 121.421 120.500 -0.907 0.000 2.276 97 R HA -0.148 4.192 4.340 0.000 0.000 0.243 97 R C 0.125 176.258 176.300 -0.278 0.000 1.161 97 R CA 0.843 56.406 56.100 -0.895 0.000 1.007 97 R CB 0.050 29.748 30.300 -1.004 0.000 0.867 97 R HN 0.212 nan 8.270 nan 0.000 0.472 98 D N -0.050 120.232 120.400 -0.197 0.000 2.502 98 D HA 0.232 4.872 4.640 0.000 0.000 0.301 98 D C -0.869 175.407 176.300 -0.039 0.000 1.202 98 D CA -0.125 53.824 54.000 -0.085 0.000 0.878 98 D CB 0.455 41.202 40.800 -0.087 0.000 1.062 98 D HN -0.045 nan 8.370 nan 0.000 0.499 99 M N 0.000 119.599 119.600 -0.001 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.310 55.300 0.017 0.000 0.988 99 M CB 0.000 32.627 32.600 0.045 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411