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 2vlr_1_G 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 0.000 176.287 176.300 -0.021 0.000 1.140 0 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 0 M CB 0.000 32.603 32.600 0.006 0.000 1.302 1 I N 4.348 124.891 120.570 -0.045 0.000 2.439 1 I HA 0.442 4.612 4.170 0.000 0.000 0.283 1 I C -0.693 175.416 176.117 -0.014 0.000 1.023 1 I CA -0.093 61.182 61.300 -0.041 0.000 1.100 1 I CB 1.328 39.281 38.000 -0.079 0.000 1.238 1 I HN 0.676 nan 8.210 nan 0.000 0.445 2 Q N 6.603 126.437 119.800 0.057 0.000 2.204 2 Q HA 0.714 5.054 4.340 0.000 0.000 0.254 2 Q C -0.991 175.103 176.000 0.156 0.000 0.981 2 Q CA -1.001 54.891 55.803 0.148 0.000 0.897 2 Q CB 2.216 31.049 28.738 0.158 0.000 1.273 2 Q HN 0.509 nan 8.270 nan 0.000 0.464 3 R N -0.003 120.641 120.500 0.241 0.000 2.566 3 R HA 0.320 4.660 4.340 0.000 0.000 0.271 3 R C -1.152 175.261 176.300 0.189 0.000 1.071 3 R CA -0.559 55.654 56.100 0.188 0.000 0.915 3 R CB 1.828 32.228 30.300 0.166 0.000 1.228 3 R HN 0.672 nan 8.270 nan 0.000 0.449 4 T N 0.471 115.095 114.554 0.116 0.000 2.910 4 T HA 0.313 4.663 4.350 0.000 0.000 0.293 4 T C -2.013 172.692 174.700 0.009 0.000 1.015 4 T CA -1.636 60.485 62.100 0.035 0.000 1.094 4 T CB 0.697 69.592 68.868 0.045 0.000 0.968 4 T HN 0.297 nan 8.240 nan 0.000 0.521 5 P HA 0.159 nan 4.420 nan 0.000 0.268 5 P C -0.437 176.865 177.300 0.004 0.000 1.205 5 P CA -0.316 62.767 63.100 -0.029 0.000 0.771 5 P CB 0.635 32.182 31.700 -0.255 0.000 0.858 6 K N 2.606 123.032 120.400 0.042 0.000 2.118 6 K HA 0.531 4.851 4.320 0.000 0.000 0.264 6 K C 0.060 176.671 176.600 0.019 0.000 1.000 6 K CA -0.559 55.747 56.287 0.032 0.000 0.929 6 K CB 0.607 33.131 32.500 0.041 0.000 1.021 6 K HN 0.431 nan 8.250 nan 0.000 0.463 7 I N 1.870 122.466 120.570 0.044 0.000 2.533 7 I HA 0.196 4.367 4.170 0.000 0.000 0.290 7 I C -0.825 175.377 176.117 0.142 0.000 1.056 7 I CA -0.617 60.725 61.300 0.069 0.000 1.057 7 I CB 2.064 40.085 38.000 0.034 0.000 1.240 7 I HN 0.396 nan 8.210 nan 0.000 0.423 8 Q N 5.323 125.269 119.800 0.244 0.000 2.323 8 Q HA 0.634 4.974 4.340 0.000 0.000 0.271 8 Q C -1.464 174.812 176.000 0.461 0.000 1.048 8 Q CA -0.888 55.116 55.803 0.336 0.000 0.792 8 Q CB 3.540 32.483 28.738 0.342 0.000 1.280 8 Q HN 0.413 nan 8.270 nan 0.000 0.441 9 V N 3.472 123.637 119.914 0.418 0.000 2.378 9 V HA 0.605 4.725 4.120 0.000 0.000 0.288 9 V C -0.991 175.402 176.094 0.499 0.000 1.016 9 V CA -0.704 61.790 62.300 0.323 0.000 0.840 9 V CB -0.136 31.837 31.823 0.251 0.000 0.994 9 V HN 0.744 nan 8.190 nan 0.000 0.431 10 Y N 1.741 122.126 120.300 0.142 0.000 2.725 10 Y HA 0.820 5.370 4.550 0.000 0.000 0.333 10 Y C -0.269 175.643 175.900 0.020 0.000 1.242 10 Y CA -1.336 56.887 58.100 0.206 0.000 1.059 10 Y CB 1.139 39.698 38.460 0.165 0.000 1.306 10 Y HN 0.528 nan 8.280 nan 0.000 0.454 11 S N 0.532 116.387 115.700 0.258 0.000 2.549 11 S HA 0.442 4.912 4.470 0.000 0.000 0.297 11 S C 0.732 175.426 174.600 0.156 0.000 1.115 11 S CA -0.561 57.709 58.200 0.116 0.000 1.059 11 S CB 2.156 65.534 63.200 0.296 0.000 1.046 11 S HN 1.017 nan 8.310 nan 0.000 0.506 12 R N 0.895 121.415 120.500 0.034 0.000 2.096 12 R HA -0.103 4.237 4.340 0.000 0.000 0.240 12 R C 0.217 176.384 176.300 -0.221 0.000 1.139 12 R CA 1.540 57.554 56.100 -0.143 0.000 0.952 12 R CB -0.218 29.902 30.300 -0.299 0.000 0.854 12 R HN 0.788 nan 8.270 nan 0.000 0.436 13 H N -1.008 118.159 119.070 0.162 0.000 2.710 13 H HA 0.337 4.893 4.556 0.000 0.000 0.361 13 H C -2.306 173.114 175.328 0.153 0.000 1.175 13 H CA -2.802 53.325 56.048 0.131 0.000 1.206 13 H CB 1.074 30.901 29.762 0.109 0.000 1.750 13 H HN 0.026 nan 8.280 nan 0.000 0.553 14 P HA 0.070 nan 4.420 nan 0.000 0.262 14 P C -0.470 176.949 177.300 0.197 0.000 1.199 14 P CA -0.081 63.137 63.100 0.196 0.000 0.763 14 P CB 0.063 31.844 31.700 0.134 0.000 0.790 15 A N 3.519 126.482 122.820 0.238 0.000 2.531 15 A HA 0.200 4.520 4.320 0.000 0.000 0.236 15 A C 0.353 178.023 177.584 0.144 0.000 1.062 15 A CA 0.420 52.605 52.037 0.247 0.000 0.760 15 A CB -0.272 18.977 19.000 0.414 0.000 0.995 15 A HN 0.622 nan 8.150 nan 0.000 0.501 16 E N 2.005 122.262 120.200 0.095 0.000 2.321 16 E HA 0.194 4.544 4.350 0.000 0.000 0.281 16 E C -1.340 175.269 176.600 0.016 0.000 0.910 16 E CA -0.827 55.602 56.400 0.049 0.000 0.770 16 E CB 0.871 30.590 29.700 0.032 0.000 1.225 16 E HN 0.687 nan 8.360 nan 0.000 0.417 17 N N 2.109 120.822 118.700 0.021 0.000 2.452 17 N HA 0.203 4.943 4.740 0.000 0.000 0.266 17 N C 0.770 176.271 175.510 -0.015 0.000 1.209 17 N CA 1.594 54.649 53.050 0.008 0.000 0.929 17 N CB 1.137 39.638 38.487 0.023 0.000 1.063 17 N HN 0.868 nan 8.380 nan 0.000 0.472 18 G N 1.035 109.812 108.800 -0.038 0.000 2.175 18 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 18 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 18 G C 0.242 175.107 174.900 -0.059 0.000 0.982 18 G CA 0.231 45.306 45.100 -0.042 0.000 0.641 18 G HN 0.616 nan 8.290 nan 0.000 0.527 19 K N 0.727 121.082 120.400 -0.073 0.000 2.156 19 K HA 0.647 4.967 4.320 0.000 0.000 0.250 19 K C 0.180 176.711 176.600 -0.114 0.000 0.955 19 K CA -0.257 55.987 56.287 -0.071 0.000 0.855 19 K CB 1.322 33.797 32.500 -0.043 0.000 1.101 19 K HN 0.057 nan 8.250 nan 0.000 0.434 20 S N 1.668 117.319 115.700 -0.081 0.000 2.564 20 S HA 0.216 4.686 4.470 0.000 0.000 0.278 20 S C -0.464 174.121 174.600 -0.025 0.000 1.333 20 S CA -0.320 57.828 58.200 -0.087 0.000 1.048 20 S CB 0.225 63.397 63.200 -0.046 0.000 0.900 20 S HN 0.699 nan 8.310 nan 0.000 0.505 21 N N 0.971 119.645 118.700 -0.043 0.000 3.449 21 N HA 0.455 5.195 4.740 0.000 0.000 0.312 21 N C -2.110 173.502 175.510 0.170 0.000 1.557 21 N CA -0.429 52.727 53.050 0.176 0.000 0.864 21 N CB 0.711 39.275 38.487 0.128 0.000 1.799 21 N HN 0.470 nan 8.380 nan 0.000 0.554 22 F N 0.903 121.008 119.950 0.258 0.000 2.569 22 F HA 0.491 5.018 4.527 0.000 0.000 0.312 22 F C -0.229 175.397 175.800 -0.289 0.000 1.109 22 F CA -0.689 57.349 58.000 0.063 0.000 0.919 22 F CB 1.626 40.613 39.000 -0.022 0.000 1.211 22 F HN 0.215 nan 8.300 nan 0.000 0.446 23 L N 4.866 125.703 121.223 -0.643 0.000 2.275 23 L HA 0.535 4.875 4.340 0.000 0.000 0.288 23 L C -0.909 175.679 176.870 -0.471 0.000 1.046 23 L CA -0.204 54.029 54.840 -1.013 0.000 0.805 23 L CB 0.373 41.425 42.059 -1.679 0.000 1.193 23 L HN 0.459 nan 8.230 nan 0.000 0.426 24 N N 3.692 122.083 118.700 -0.515 0.000 2.314 24 N HA 0.393 5.133 4.740 0.000 0.000 0.304 24 N C -1.449 173.867 175.510 -0.324 0.000 1.073 24 N CA -0.347 52.447 53.050 -0.427 0.000 0.822 24 N CB 1.918 39.907 38.487 -0.829 0.000 1.280 24 N HN 0.597 nan 8.380 nan 0.000 0.489 25 c N 3.334 121.905 118.600 -0.048 0.000 2.356 25 c HA 0.361 4.931 4.570 0.000 0.000 0.324 25 c C -0.857 173.408 174.090 0.292 0.000 1.167 25 c CA -0.756 55.625 56.329 0.086 0.000 1.420 25 c CB -1.386 41.144 42.510 0.033 0.000 2.036 25 c HN 0.647 nan 8.230 nan 0.000 0.435 26 Y N 6.535 126.968 120.300 0.223 0.000 2.404 26 Y HA 0.514 5.064 4.550 0.000 0.000 0.344 26 Y C 0.135 176.185 175.900 0.250 0.000 0.995 26 Y CA -0.386 57.892 58.100 0.296 0.000 1.201 26 Y CB 0.981 39.671 38.460 0.383 0.000 1.151 26 Y HN 0.636 nan 8.280 nan 0.000 0.517 27 V N 3.839 123.799 119.914 0.077 0.000 2.435 27 V HA 0.909 5.029 4.120 0.000 0.000 0.290 27 V C -0.413 175.692 176.094 0.018 0.000 1.030 27 V CA -0.262 62.027 62.300 -0.018 0.000 0.881 27 V CB 0.857 32.605 31.823 -0.126 0.000 0.983 27 V HN 0.814 nan 8.190 nan 0.000 0.445 28 S N 2.101 117.820 115.700 0.030 0.000 2.607 28 S HA 0.836 5.306 4.470 0.000 0.000 0.273 28 S C 0.547 175.267 174.600 0.200 0.000 1.148 28 S CA 0.080 58.328 58.200 0.079 0.000 0.833 28 S CB 1.304 64.300 63.200 -0.342 0.000 1.130 28 S HN 2.680 nan 8.310 nan 0.000 0.470 29 G N 0.489 109.359 108.800 0.117 0.000 2.147 29 G HA2 -0.170 3.790 3.960 0.000 0.000 0.244 29 G HA3 -0.170 3.790 3.960 0.000 0.000 0.244 29 G C -0.252 174.730 174.900 0.137 0.000 1.005 29 G CA 0.531 45.686 45.100 0.092 0.000 0.713 29 G HN 1.688 nan 8.290 nan 0.000 0.515 30 F N -0.760 119.247 119.950 0.095 0.000 2.440 30 F HA 0.917 5.444 4.527 0.000 0.000 0.328 30 F C 0.104 176.083 175.800 0.298 0.000 1.070 30 F CA -1.969 56.071 58.000 0.067 0.000 1.011 30 F CB 1.420 40.308 39.000 -0.186 0.000 1.226 30 F HN 0.171 nan 8.300 nan 0.000 0.491 31 H N 1.259 120.572 119.070 0.406 0.000 3.129 31 H HA 0.296 4.852 4.556 0.000 0.000 0.342 31 H C -2.992 172.619 175.328 0.473 0.000 1.092 31 H CA -1.390 54.915 56.048 0.429 0.000 1.310 31 H CB 3.017 32.902 29.762 0.204 0.000 1.932 31 H HN 0.489 nan 8.280 nan 0.000 0.507 32 P HA 0.016 nan 4.420 nan 0.000 0.275 32 P C 0.696 178.119 177.300 0.205 0.000 1.270 32 P CA -0.128 63.095 63.100 0.204 0.000 0.791 32 P CB 0.874 32.650 31.700 0.126 0.000 1.089 33 S N -2.230 113.344 115.700 -0.209 0.000 2.481 33 S HA -0.068 4.402 4.470 0.000 0.000 0.231 33 S C 0.507 175.093 174.600 -0.024 0.000 0.996 33 S CA 0.358 58.271 58.200 -0.478 0.000 0.942 33 S CB -0.979 61.417 63.200 -1.339 0.000 0.768 33 S HN 0.400 nan 8.310 nan 0.000 0.520 34 D N 0.964 121.361 120.400 -0.004 0.000 2.401 34 D HA 0.540 5.180 4.640 0.000 0.000 0.254 34 D C -0.646 175.687 176.300 0.056 0.000 1.192 34 D CA 0.378 54.375 54.000 -0.005 0.000 0.885 34 D CB 0.381 41.151 40.800 -0.050 0.000 1.147 34 D HN 0.358 nan 8.370 nan 0.000 0.478 35 I N 1.786 122.354 120.570 -0.004 0.000 3.004 35 I HA 0.283 4.453 4.170 0.000 0.000 0.305 35 I C -1.693 174.361 176.117 -0.104 0.000 1.312 35 I CA -0.695 60.565 61.300 -0.068 0.000 0.992 35 I CB 1.967 39.773 38.000 -0.324 0.000 1.282 35 I HN 0.267 nan 8.210 nan 0.000 0.449 36 E N 5.986 126.101 120.200 -0.142 0.000 2.241 36 E HA 0.521 4.871 4.350 0.000 0.000 0.263 36 E C -2.202 174.241 176.600 -0.261 0.000 0.882 36 E CA -0.509 55.797 56.400 -0.156 0.000 0.769 36 E CB 2.211 31.851 29.700 -0.099 0.000 1.185 36 E HN 0.368 nan 8.360 nan 0.000 0.415 37 V N 4.491 124.164 119.914 -0.402 0.000 2.443 37 V HA 0.317 4.437 4.120 0.000 0.000 0.293 37 V C -0.565 175.288 176.094 -0.401 0.000 1.021 37 V CA -0.919 61.042 62.300 -0.566 0.000 0.848 37 V CB 1.710 32.810 31.823 -1.205 0.000 0.998 37 V HN 0.665 nan 8.190 nan 0.000 0.424 38 D N 3.761 124.024 120.400 -0.230 0.000 2.181 38 D HA 0.596 5.236 4.640 0.000 0.000 0.248 38 D C -0.439 175.796 176.300 -0.109 0.000 1.020 38 D CA -0.242 53.678 54.000 -0.132 0.000 0.891 38 D CB 2.602 43.357 40.800 -0.074 0.000 1.187 38 D HN 0.323 nan 8.370 nan 0.000 0.443 39 L N 1.925 123.111 121.223 -0.061 0.000 2.289 39 L HA 0.429 4.769 4.340 0.000 0.000 0.285 39 L C -0.240 176.632 176.870 0.003 0.000 1.049 39 L CA -0.639 54.181 54.840 -0.033 0.000 0.804 39 L CB 0.965 43.000 42.059 -0.039 0.000 1.195 39 L HN 0.107 nan 8.230 nan 0.000 0.428 40 L N 3.951 125.192 121.223 0.030 0.000 2.322 40 L HA 0.521 4.861 4.340 0.000 0.000 0.281 40 L C -0.290 176.601 176.870 0.035 0.000 1.014 40 L CA -0.613 54.242 54.840 0.026 0.000 0.815 40 L CB 1.899 43.964 42.059 0.010 0.000 1.247 40 L HN 0.528 nan 8.230 nan 0.000 0.421 41 K N 3.870 124.254 120.400 -0.027 0.000 2.339 41 K HA 0.263 4.583 4.320 0.000 0.000 0.264 41 K C -0.104 176.394 176.600 -0.170 0.000 0.986 41 K CA -0.469 55.707 56.287 -0.185 0.000 0.866 41 K CB 0.642 33.077 32.500 -0.109 0.000 1.103 41 K HN 0.619 nan 8.250 nan 0.000 0.441 42 N N 3.246 121.815 118.700 -0.218 0.000 2.696 42 N HA -0.238 4.502 4.740 0.000 0.000 0.249 42 N C 0.490 175.963 175.510 -0.063 0.000 1.090 42 N CA 1.577 54.555 53.050 -0.120 0.000 0.716 42 N CB -1.051 37.372 38.487 -0.105 0.000 1.020 42 N HN 1.104 nan 8.380 nan 0.000 0.548 43 G N -1.109 107.661 108.800 -0.049 0.000 2.176 43 G HA2 -0.277 3.683 3.960 0.000 0.000 0.232 43 G HA3 -0.277 3.683 3.960 0.000 0.000 0.232 43 G C -0.303 174.584 174.900 -0.022 0.000 0.986 43 G CA 0.439 45.524 45.100 -0.025 0.000 0.643 43 G HN 0.563 nan 8.290 nan 0.000 0.522 44 E N 0.095 120.279 120.200 -0.026 0.000 2.195 44 E HA 0.557 4.907 4.350 0.000 0.000 0.271 44 E C 0.375 176.969 176.600 -0.011 0.000 0.923 44 E CA -1.071 55.319 56.400 -0.018 0.000 0.790 44 E CB 1.562 31.251 29.700 -0.017 0.000 1.155 44 E HN 0.321 nan 8.360 nan 0.000 0.402 45 R N 2.876 123.371 120.500 -0.009 0.000 2.523 45 R HA -0.020 4.320 4.340 0.000 0.000 0.281 45 R C -0.533 175.768 176.300 0.003 0.000 0.969 45 R CA 0.238 56.335 56.100 -0.006 0.000 1.093 45 R CB 0.134 30.430 30.300 -0.008 0.000 0.917 45 R HN 0.541 nan 8.270 nan 0.000 0.408 46 I N 4.587 125.163 120.570 0.009 0.000 2.428 46 I HA 0.011 4.181 4.170 0.000 0.000 0.289 46 I C 1.314 177.436 176.117 0.008 0.000 1.019 46 I CA -0.083 61.227 61.300 0.017 0.000 1.351 46 I CB 1.643 39.662 38.000 0.032 0.000 1.412 46 I HN 0.732 nan 8.210 nan 0.000 0.513 47 E N 3.274 123.479 120.200 0.008 0.000 2.158 47 E HA -0.070 4.280 4.350 0.000 0.000 0.191 47 E C 0.143 176.742 176.600 -0.001 0.000 0.982 47 E CA 0.921 57.323 56.400 0.004 0.000 0.823 47 E CB 0.225 29.927 29.700 0.003 0.000 0.766 47 E HN 0.258 nan 8.360 nan 0.000 0.468 48 K N 1.231 121.627 120.400 -0.007 0.000 2.356 48 K HA 0.269 4.589 4.320 0.000 0.000 0.243 48 K C -1.345 175.229 176.600 -0.042 0.000 1.072 48 K CA -0.241 56.034 56.287 -0.020 0.000 1.014 48 K CB 1.148 33.638 32.500 -0.015 0.000 1.523 48 K HN -0.178 nan 8.250 nan 0.000 0.455 49 V N 2.497 122.382 119.914 -0.047 0.000 2.656 49 V HA 0.461 4.582 4.120 0.000 0.000 0.307 49 V C -0.236 175.771 176.094 -0.144 0.000 1.051 49 V CA -0.902 61.355 62.300 -0.071 0.000 0.893 49 V CB 2.068 33.908 31.823 0.029 0.000 0.999 49 V HN 0.570 nan 8.190 nan 0.000 0.426 50 E N 3.364 123.333 120.200 -0.387 0.000 2.320 50 E HA 0.626 4.976 4.350 0.000 0.000 0.264 50 E C -1.355 174.893 176.600 -0.587 0.000 0.923 50 E CA -0.827 55.255 56.400 -0.531 0.000 0.796 50 E CB 2.766 32.071 29.700 -0.658 0.000 1.262 50 E HN 0.921 nan 8.360 nan 0.000 0.428 51 H N -1.678 117.116 119.070 -0.460 0.000 2.928 51 H HA 0.418 4.974 4.556 0.000 0.000 0.371 51 H C -0.585 174.691 175.328 -0.087 0.000 1.186 51 H CA -0.936 54.845 56.048 -0.446 0.000 1.134 51 H CB 1.402 30.484 29.762 -1.134 0.000 1.824 51 H HN 0.547 nan 8.280 nan 0.000 0.554 52 S N 1.221 117.018 115.700 0.162 0.000 2.608 52 S HA 0.034 4.504 4.470 0.000 0.000 0.261 52 S C -0.117 174.572 174.600 0.148 0.000 1.314 52 S CA -0.680 57.605 58.200 0.141 0.000 0.992 52 S CB 0.452 63.757 63.200 0.175 0.000 0.935 52 S HN 0.611 nan 8.310 nan 0.000 0.564 53 D N 0.845 121.295 120.400 0.084 0.000 2.389 53 D HA 0.170 4.810 4.640 0.000 0.000 0.247 53 D C 0.102 176.437 176.300 0.060 0.000 1.128 53 D CA -0.316 53.726 54.000 0.069 0.000 0.884 53 D CB 0.383 41.199 40.800 0.027 0.000 1.194 53 D HN 0.452 nan 8.370 nan 0.000 0.441 54 L N 2.157 123.414 121.223 0.057 0.000 2.601 54 L HA 0.018 4.358 4.340 0.000 0.000 0.277 54 L C 0.232 177.086 176.870 -0.028 0.000 1.219 54 L CA 1.000 55.852 54.840 0.020 0.000 0.915 54 L CB -0.010 42.053 42.059 0.007 0.000 1.160 54 L HN 0.253 nan 8.230 nan 0.000 0.494 55 S N 3.716 119.307 115.700 -0.182 0.000 2.732 55 S HA 0.894 5.364 4.470 0.000 0.000 0.293 55 S C -1.151 173.188 174.600 -0.435 0.000 1.159 55 S CA -0.471 57.497 58.200 -0.386 0.000 0.847 55 S CB 1.020 63.903 63.200 -0.529 0.000 1.169 55 S HN 0.504 nan 8.310 nan 0.000 0.501 56 F N -0.659 119.084 119.950 -0.346 0.000 2.645 56 F HA 0.831 5.358 4.527 0.000 0.000 0.310 56 F C -0.362 175.467 175.800 0.048 0.000 1.102 56 F CA -0.889 56.984 58.000 -0.213 0.000 0.952 56 F CB 0.804 39.628 39.000 -0.293 0.000 1.326 56 F HN 0.374 nan 8.300 nan 0.000 0.456 57 S N 1.101 117.006 115.700 0.342 0.000 2.713 57 S HA 0.285 4.755 4.470 0.000 0.000 0.277 57 S C 1.086 175.693 174.600 0.012 0.000 1.168 57 S CA -0.761 57.554 58.200 0.191 0.000 0.994 57 S CB 1.393 64.679 63.200 0.143 0.000 1.054 57 S HN 0.818 nan 8.310 nan 0.000 0.555 58 K N 1.280 121.630 120.400 -0.084 0.000 2.071 58 K HA -0.246 4.074 4.320 0.000 0.000 0.217 58 K C 0.932 177.304 176.600 -0.379 0.000 1.054 58 K CA 2.303 58.461 56.287 -0.214 0.000 0.937 58 K CB -0.612 31.808 32.500 -0.134 0.000 0.719 58 K HN 0.769 nan 8.250 nan 0.000 0.454 59 D N -2.086 118.178 120.400 -0.227 0.000 2.323 59 D HA -0.114 4.526 4.640 0.000 0.000 0.239 59 D C 0.003 176.232 176.300 -0.119 0.000 1.129 59 D CA 0.217 54.100 54.000 -0.195 0.000 0.865 59 D CB -0.719 40.051 40.800 -0.050 0.000 0.913 59 D HN 0.544 nan 8.370 nan 0.000 0.517 60 W N -0.107 121.138 121.300 -0.091 0.000 1.628 60 W HA -0.295 4.365 4.660 0.000 0.000 0.245 60 W C 0.452 176.707 176.519 -0.439 0.000 0.995 60 W CA 0.553 57.703 57.345 -0.325 0.000 0.424 60 W CB -2.411 26.824 29.460 -0.375 0.000 2.004 60 W HN 0.203 nan 8.180 nan 0.000 1.271 61 S N 0.791 116.445 115.700 -0.076 0.000 2.580 61 S HA 0.607 5.077 4.470 0.000 0.000 0.274 61 S C -0.195 174.229 174.600 -0.293 0.000 1.329 61 S CA -0.683 57.419 58.200 -0.164 0.000 1.036 61 S CB 0.901 64.090 63.200 -0.019 0.000 0.919 61 S HN 0.052 nan 8.310 nan 0.000 0.515 62 F N 1.486 121.213 119.950 -0.370 0.000 2.370 62 F HA 0.561 5.089 4.527 0.000 0.000 0.324 62 F C 0.267 175.703 175.800 -0.606 0.000 1.116 62 F CA -0.612 57.029 58.000 -0.598 0.000 1.123 62 F CB 0.644 39.049 39.000 -0.991 0.000 1.238 62 F HN 0.756 nan 8.300 nan 0.000 0.536 63 Y N -0.668 119.620 120.300 -0.020 0.000 2.562 63 Y HA 0.850 5.400 4.550 0.000 0.000 0.345 63 Y C -1.999 174.088 175.900 0.312 0.000 1.045 63 Y CA -1.974 56.210 58.100 0.140 0.000 1.028 63 Y CB 1.166 39.679 38.460 0.088 0.000 1.297 63 Y HN 0.465 nan 8.280 nan 0.000 0.463 64 L N 3.030 124.595 121.223 0.570 0.000 2.466 64 L HA 0.545 4.885 4.340 0.000 0.000 0.258 64 L C -1.706 175.500 176.870 0.561 0.000 0.973 64 L CA -0.991 54.134 54.840 0.476 0.000 0.826 64 L CB 2.640 44.920 42.059 0.369 0.000 1.372 64 L HN 0.734 nan 8.230 nan 0.000 0.409 65 L N 1.888 123.390 121.223 0.464 0.000 2.313 65 L HA 0.568 4.908 4.340 0.000 0.000 0.283 65 L C -1.416 175.663 176.870 0.349 0.000 1.013 65 L CA 0.035 55.150 54.840 0.458 0.000 0.816 65 L CB 1.014 43.271 42.059 0.331 0.000 1.236 65 L HN 0.277 nan 8.230 nan 0.000 0.419 66 Y N 5.265 125.721 120.300 0.261 0.000 2.360 66 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 66 Y C -0.700 175.293 175.900 0.155 0.000 1.039 66 Y CA -0.245 57.954 58.100 0.165 0.000 1.109 66 Y CB 1.473 39.966 38.460 0.056 0.000 1.201 66 Y HN 0.574 nan 8.280 nan 0.000 0.458 67 Y N -0.702 119.662 120.300 0.106 0.000 2.552 67 Y HA 0.772 5.322 4.550 0.000 0.000 0.337 67 Y C -0.976 174.973 175.900 0.081 0.000 1.094 67 Y CA -1.075 57.048 58.100 0.038 0.000 1.028 67 Y CB 1.953 40.418 38.460 0.009 0.000 1.321 67 Y HN 0.522 nan 8.280 nan 0.000 0.456 68 T N 1.538 116.166 114.554 0.124 0.000 2.923 68 T HA 0.245 4.595 4.350 0.000 0.000 0.311 68 T C -1.718 172.954 174.700 -0.047 0.000 1.183 68 T CA -0.679 61.444 62.100 0.039 0.000 1.020 68 T CB 1.768 70.595 68.868 -0.068 0.000 1.165 68 T HN 0.868 nan 8.240 nan 0.000 0.482 69 E N 2.772 122.823 120.200 -0.247 0.000 2.316 69 E HA 0.487 4.837 4.350 0.000 0.000 0.275 69 E C -0.820 175.691 176.600 -0.149 0.000 1.029 69 E CA -0.439 55.610 56.400 -0.586 0.000 0.871 69 E CB 0.345 29.596 29.700 -0.748 0.000 1.022 69 E HN 0.409 nan 8.360 nan 0.000 0.418 70 F N 0.696 120.407 119.950 -0.398 0.000 2.675 70 F HA 0.604 5.131 4.527 0.000 0.000 0.324 70 F C -1.217 174.448 175.800 -0.225 0.000 1.106 70 F CA -1.614 56.217 58.000 -0.282 0.000 0.970 70 F CB 1.122 39.875 39.000 -0.413 0.000 1.385 70 F HN 0.084 nan 8.300 nan 0.000 0.489 71 T N 3.124 117.451 114.554 -0.378 0.000 2.934 71 T HA 0.414 4.764 4.350 0.000 0.000 0.328 71 T C -2.912 171.517 174.700 -0.452 0.000 1.068 71 T CA -1.077 60.747 62.100 -0.461 0.000 1.018 71 T CB 0.979 69.734 68.868 -0.188 0.000 1.009 71 T HN 0.442 nan 8.240 nan 0.000 0.471 72 P HA 0.158 nan 4.420 nan 0.000 0.267 72 P C 0.185 177.484 177.300 -0.002 0.000 1.209 72 P CA -0.007 62.949 63.100 -0.239 0.000 0.763 72 P CB 0.482 32.093 31.700 -0.149 0.000 0.816 73 T N -1.233 113.400 114.554 0.131 0.000 2.938 73 T HA 0.269 4.620 4.350 0.000 0.000 0.285 73 T C 1.112 175.890 174.700 0.130 0.000 1.028 73 T CA -0.601 61.559 62.100 0.101 0.000 1.005 73 T CB 1.543 70.461 68.868 0.083 0.000 1.157 73 T HN 0.313 nan 8.240 nan 0.000 0.550 74 E N -0.183 120.066 120.200 0.082 0.000 2.110 74 E HA -0.089 4.261 4.350 0.000 0.000 0.193 74 E C 1.790 178.434 176.600 0.073 0.000 0.988 74 E CA 0.935 57.375 56.400 0.067 0.000 0.804 74 E CB 0.122 29.846 29.700 0.040 0.000 0.745 74 E HN 0.461 nan 8.360 nan 0.000 0.458 75 K N 0.250 120.694 120.400 0.073 0.000 2.244 75 K HA 0.046 4.366 4.320 0.000 0.000 0.200 75 K C 0.038 176.681 176.600 0.072 0.000 1.052 75 K CA 0.142 56.464 56.287 0.058 0.000 0.980 75 K CB 0.170 32.691 32.500 0.035 0.000 0.838 75 K HN 0.037 nan 8.250 nan 0.000 0.481 76 D N 3.066 123.528 120.400 0.102 0.000 2.450 76 D HA 0.033 4.673 4.640 0.000 0.000 0.247 76 D C -0.060 176.298 176.300 0.096 0.000 1.162 76 D CA 0.643 54.675 54.000 0.053 0.000 0.879 76 D CB 0.688 41.532 40.800 0.073 0.000 1.163 76 D HN 0.066 nan 8.370 nan 0.000 0.472 77 E N 1.295 121.466 120.200 -0.049 0.000 2.283 77 E HA 0.409 4.759 4.350 0.000 0.000 0.271 77 E C -0.778 175.733 176.600 -0.147 0.000 1.031 77 E CA -0.565 55.861 56.400 0.044 0.000 0.868 77 E CB 1.197 30.916 29.700 0.032 0.000 1.094 77 E HN 0.344 nan 8.360 nan 0.000 0.401 78 Y N -0.187 120.282 120.300 0.283 0.000 2.504 78 Y HA 0.612 5.162 4.550 0.000 0.000 0.344 78 Y C -0.257 175.752 175.900 0.182 0.000 1.023 78 Y CA -0.730 57.491 58.100 0.201 0.000 1.020 78 Y CB 2.314 40.868 38.460 0.157 0.000 1.282 78 Y HN 0.611 nan 8.280 nan 0.000 0.454 79 A N 0.793 123.751 122.820 0.231 0.000 2.593 79 A HA 0.746 5.066 4.320 0.000 0.000 0.290 79 A C -1.748 175.880 177.584 0.073 0.000 1.126 79 A CA -0.742 51.384 52.037 0.149 0.000 0.695 79 A CB 1.254 20.314 19.000 0.101 0.000 1.290 79 A HN 0.817 nan 8.150 nan 0.000 0.414 80 c N 0.300 118.930 118.600 0.049 0.000 2.411 80 c HA 0.850 5.420 4.570 0.000 0.000 0.330 80 c C 0.050 174.124 174.090 -0.027 0.000 1.224 80 c CA -0.383 55.941 56.329 -0.007 0.000 1.770 80 c CB 0.551 43.057 42.510 -0.006 0.000 2.297 80 c HN 0.824 nan 8.230 nan 0.000 0.507 81 R N 3.965 124.423 120.500 -0.069 0.000 2.476 81 R HA 0.740 5.080 4.340 0.000 0.000 0.305 81 R C -1.669 174.559 176.300 -0.120 0.000 0.965 81 R CA -0.305 55.751 56.100 -0.072 0.000 0.867 81 R CB 1.555 31.822 30.300 -0.055 0.000 1.176 81 R HN 0.657 nan 8.270 nan 0.000 0.447 82 V N 3.571 123.421 119.914 -0.107 0.000 2.680 82 V HA 0.507 4.627 4.120 0.000 0.000 0.309 82 V C -0.431 175.609 176.094 -0.091 0.000 1.052 82 V CA -0.946 61.270 62.300 -0.139 0.000 0.908 82 V CB 2.044 33.775 31.823 -0.154 0.000 1.001 82 V HN 0.808 nan 8.190 nan 0.000 0.431 83 N N 1.150 119.797 118.700 -0.088 0.000 2.242 83 N HA 0.521 5.261 4.740 0.000 0.000 0.292 83 N C -1.796 173.728 175.510 0.022 0.000 1.125 83 N CA -0.525 52.505 53.050 -0.033 0.000 0.783 83 N CB 2.043 40.507 38.487 -0.039 0.000 1.558 83 N HN 0.938 nan 8.380 nan 0.000 0.472 84 H N 1.715 120.738 119.070 -0.077 0.000 3.037 84 H HA 0.117 4.673 4.556 0.000 0.000 0.355 84 H C -0.110 175.206 175.328 -0.020 0.000 1.263 84 H CA -0.496 55.516 56.048 -0.061 0.000 1.129 84 H CB 2.187 31.909 29.762 -0.067 0.000 1.861 84 H HN 0.337 nan 8.280 nan 0.000 0.546 85 V N 2.681 122.297 119.914 -0.497 0.000 2.867 85 V HA -0.188 3.932 4.120 0.000 0.000 0.260 85 V C 1.973 178.022 176.094 -0.075 0.000 1.099 85 V CA 2.795 64.950 62.300 -0.243 0.000 1.122 85 V CB -0.615 31.064 31.823 -0.239 0.000 0.708 85 V HN 0.886 nan 8.190 nan 0.000 0.490 86 T N -2.489 112.100 114.554 0.058 0.000 3.067 86 T HA 0.200 4.550 4.350 0.000 0.000 0.257 86 T C 0.596 175.357 174.700 0.102 0.000 1.105 86 T CA 0.111 62.300 62.100 0.148 0.000 1.104 86 T CB -0.206 68.831 68.868 0.282 0.000 0.925 86 T HN 0.336 nan 8.240 nan 0.000 0.498 87 L N 2.570 123.848 121.223 0.092 0.000 2.289 87 L HA 0.399 4.739 4.340 0.000 0.000 0.285 87 L C 1.648 178.533 176.870 0.025 0.000 1.049 87 L CA -0.646 54.226 54.840 0.053 0.000 0.804 87 L CB 1.659 43.747 42.059 0.049 0.000 1.195 87 L HN 0.179 nan 8.230 nan 0.000 0.428 88 S N 1.372 117.083 115.700 0.018 0.000 2.406 88 S HA -0.003 4.467 4.470 0.000 0.000 0.228 88 S C 0.508 175.110 174.600 0.003 0.000 1.020 88 S CA 0.285 58.490 58.200 0.009 0.000 0.965 88 S CB 0.026 63.232 63.200 0.009 0.000 0.798 88 S HN 0.689 nan 8.310 nan 0.000 0.488 89 Q N 0.629 120.431 119.800 0.004 0.000 2.456 89 Q HA 0.625 4.965 4.340 0.000 0.000 0.283 89 Q C -3.049 172.948 176.000 -0.004 0.000 1.084 89 Q CA -2.095 53.706 55.803 -0.002 0.000 0.801 89 Q CB 1.125 29.862 28.738 -0.002 0.000 1.434 89 Q HN 0.033 nan 8.270 nan 0.000 0.419 90 P HA -0.002 nan 4.420 nan 0.000 0.270 90 P C -1.105 176.187 177.300 -0.014 0.000 1.221 90 P CA -0.026 63.063 63.100 -0.019 0.000 0.788 90 P CB 0.488 32.173 31.700 -0.025 0.000 0.904 91 K N 1.769 122.157 120.400 -0.021 0.000 2.507 91 K HA 0.466 4.786 4.320 0.000 0.000 0.251 91 K C -1.079 175.513 176.600 -0.013 0.000 0.943 91 K CA -0.581 55.699 56.287 -0.012 0.000 0.794 91 K CB 1.092 33.586 32.500 -0.010 0.000 1.188 91 K HN 0.360 nan 8.250 nan 0.000 0.428 92 I N 3.778 124.348 120.570 -0.000 0.000 2.377 92 I HA 0.316 4.486 4.170 0.000 0.000 0.293 92 I C -0.528 175.604 176.117 0.026 0.000 0.987 92 I CA -1.108 60.197 61.300 0.009 0.000 1.185 92 I CB 1.894 39.902 38.000 0.012 0.000 1.341 92 I HN 0.143 nan 8.210 nan 0.000 0.455 93 V N 6.349 126.287 119.914 0.040 0.000 2.444 93 V HA 0.318 4.438 4.120 0.000 0.000 0.294 93 V C 0.027 176.184 176.094 0.104 0.000 1.022 93 V CA -0.902 61.438 62.300 0.067 0.000 0.850 93 V CB 1.689 33.555 31.823 0.071 0.000 0.992 93 V HN 0.630 nan 8.190 nan 0.000 0.426 94 K N 2.961 123.428 120.400 0.112 0.000 2.218 94 K HA 0.203 4.523 4.320 0.000 0.000 0.276 94 K C -0.354 176.385 176.600 0.232 0.000 1.022 94 K CA -0.552 55.830 56.287 0.158 0.000 0.946 94 K CB 1.012 33.579 32.500 0.112 0.000 1.000 94 K HN 0.683 nan 8.250 nan 0.000 0.468 95 W N 3.239 124.602 121.300 0.104 0.000 2.034 95 W HA 0.075 4.735 4.660 0.000 0.000 0.357 95 W C -0.433 176.157 176.519 0.119 0.000 1.326 95 W CA 0.343 57.760 57.345 0.120 0.000 1.318 95 W CB 0.517 30.063 29.460 0.142 0.000 1.193 95 W HN 0.474 nan 8.180 nan 0.000 0.620 96 D N 2.643 122.652 120.400 -0.651 0.000 2.613 96 D HA 0.081 4.721 4.640 0.000 0.000 0.230 96 D C 0.943 176.768 176.300 -0.791 0.000 1.365 96 D CA -0.532 53.125 54.000 -0.573 0.000 0.976 96 D CB 1.133 41.819 40.800 -0.189 0.000 1.415 96 D HN 0.439 nan 8.370 nan 0.000 0.589 97 R N 2.213 122.201 120.500 -0.854 0.000 2.234 97 R HA -0.225 4.115 4.340 0.000 0.000 0.262 97 R C 0.626 176.818 176.300 -0.179 0.000 1.150 97 R CA 2.060 57.836 56.100 -0.541 0.000 0.981 97 R CB -0.064 30.048 30.300 -0.313 0.000 0.899 97 R HN 0.320 nan 8.270 nan 0.000 0.458 98 D N -0.837 119.485 120.400 -0.129 0.000 2.643 98 D HA 0.285 4.925 4.640 0.000 0.000 0.244 98 D C -0.361 175.942 176.300 0.004 0.000 1.257 98 D CA -0.009 53.975 54.000 -0.027 0.000 0.831 98 D CB 0.141 40.925 40.800 -0.027 0.000 1.043 98 D HN 0.190 nan 8.370 nan 0.000 0.488 99 M N 0.000 119.616 119.600 0.026 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.343 55.300 0.071 0.000 0.988 99 M CB 0.000 32.621 32.600 0.035 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411