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 1vc6_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.302 177.300 0.004 0.000 1.155 4 P CA 0.000 63.101 63.100 0.001 0.000 0.800 4 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 5 E N 0.386 120.593 120.200 0.011 0.000 2.665 5 E HA 0.474 4.824 4.350 0.000 0.000 0.269 5 E C 0.157 176.774 176.600 0.028 0.000 1.432 5 E CA 0.549 56.964 56.400 0.024 0.000 1.176 5 E CB -0.207 29.515 29.700 0.037 0.000 0.966 5 E HN 0.547 nan 8.360 nan 0.000 0.581 6 T N 0.366 114.956 114.554 0.061 0.000 2.924 6 T HA 0.638 4.988 4.350 0.000 0.000 0.291 6 T C -0.166 174.558 174.700 0.039 0.000 1.045 6 T CA -0.925 61.210 62.100 0.058 0.000 1.015 6 T CB 1.142 70.066 68.868 0.093 0.000 1.103 6 T HN 0.447 nan 8.240 nan 0.000 0.496 7 R N 1.177 121.653 120.500 -0.040 0.000 2.531 7 R HA 0.375 4.715 4.340 0.000 0.000 0.273 7 R C -2.623 173.427 176.300 -0.416 0.000 1.070 7 R CA -2.345 53.663 56.100 -0.155 0.000 1.112 7 R CB -0.426 29.806 30.300 -0.114 0.000 1.049 7 R HN 0.385 nan 8.270 nan 0.000 0.508 8 P HA -0.056 nan 4.420 nan 0.000 0.264 8 P C -0.284 176.580 177.300 -0.728 0.000 1.179 8 P CA 0.600 62.871 63.100 -1.381 0.000 0.763 8 P CB 0.465 31.731 31.700 -0.722 0.000 0.806 9 N N 0.929 119.300 118.700 -0.550 0.000 2.494 9 N HA 0.116 4.856 4.740 0.000 0.000 0.270 9 N C 0.442 176.042 175.510 0.151 0.000 1.285 9 N CA -0.430 52.605 53.050 -0.024 0.000 0.812 9 N CB 0.839 39.401 38.487 0.125 0.000 1.557 9 N HN 0.329 nan 8.380 nan 0.000 0.487 10 H N -0.098 119.046 119.070 0.123 0.000 2.489 10 H HA 0.060 4.616 4.556 0.000 0.000 0.293 10 H C 0.055 175.535 175.328 0.253 0.000 1.066 10 H CA 1.421 57.572 56.048 0.171 0.000 1.305 10 H CB 0.369 30.205 29.762 0.123 0.000 1.386 10 H HN 0.255 nan 8.280 nan 0.000 0.551 11 T N 1.937 116.704 114.554 0.356 0.000 2.771 11 T HA 0.411 4.761 4.350 0.000 0.000 0.281 11 T C 0.074 174.958 174.700 0.306 0.000 0.982 11 T CA -0.732 61.555 62.100 0.311 0.000 0.978 11 T CB 1.071 70.109 68.868 0.283 0.000 0.930 11 T HN 0.190 nan 8.240 nan 0.000 0.447 12 I N 1.257 121.955 120.570 0.213 0.000 2.359 12 I HA 0.625 4.795 4.170 0.000 0.000 0.294 12 I C -0.825 175.301 176.117 0.015 0.000 0.987 12 I CA -1.187 60.155 61.300 0.070 0.000 1.225 12 I CB 0.860 38.813 38.000 -0.078 0.000 1.366 12 I HN 0.539 nan 8.210 nan 0.000 0.466 13 Y N 7.270 127.481 120.300 -0.149 0.000 2.328 13 Y HA 0.739 5.289 4.550 0.000 0.000 0.337 13 Y C -0.980 174.746 175.900 -0.290 0.000 1.008 13 Y CA -0.853 57.038 58.100 -0.348 0.000 1.129 13 Y CB 1.049 39.305 38.460 -0.340 0.000 1.185 13 Y HN 0.545 nan 8.280 nan 0.000 0.476 14 I N 7.157 127.253 120.570 -0.790 0.000 2.530 14 I HA 0.454 4.624 4.170 0.000 0.000 0.297 14 I C -0.880 174.827 176.117 -0.684 0.000 1.011 14 I CA -0.952 60.039 61.300 -0.515 0.000 1.107 14 I CB 1.989 39.801 38.000 -0.314 0.000 1.285 14 I HN 0.770 nan 8.210 nan 0.000 0.436 15 N N 3.692 122.202 118.700 -0.317 0.000 3.204 15 N HA 0.265 5.005 4.740 0.000 0.000 0.285 15 N C -0.362 175.123 175.510 -0.043 0.000 1.536 15 N CA -0.864 52.060 53.050 -0.210 0.000 0.832 15 N CB 1.156 39.580 38.487 -0.106 0.000 1.645 15 N HN 0.766 nan 8.380 nan 0.000 0.586 16 N N -1.064 117.635 118.700 -0.001 0.000 2.776 16 N HA -0.155 4.585 4.740 0.000 0.000 0.249 16 N C -1.295 174.254 175.510 0.065 0.000 1.111 16 N CA 0.083 53.155 53.050 0.035 0.000 0.711 16 N CB -0.920 37.594 38.487 0.044 0.000 1.065 16 N HN 0.502 nan 8.380 nan 0.000 0.556 17 L N 1.000 122.258 121.223 0.060 0.000 2.334 17 L HA 0.255 4.595 4.340 0.000 0.000 0.277 17 L C 1.118 178.039 176.870 0.085 0.000 1.075 17 L CA -0.679 54.239 54.840 0.130 0.000 0.804 17 L CB 0.908 43.042 42.059 0.126 0.000 1.174 17 L HN 0.174 nan 8.230 nan 0.000 0.438 18 N N 2.215 120.974 118.700 0.099 0.000 2.417 18 N HA -0.088 4.652 4.740 0.000 0.000 0.272 18 N C 0.662 176.135 175.510 -0.062 0.000 1.304 18 N CA 0.480 53.531 53.050 0.002 0.000 0.906 18 N CB 0.717 39.180 38.487 -0.040 0.000 1.135 18 N HN 0.605 nan 8.380 nan 0.000 0.483 19 E N 3.079 123.255 120.200 -0.041 0.000 2.347 19 E HA -0.139 4.211 4.350 0.000 0.000 0.196 19 E C 1.583 178.138 176.600 -0.074 0.000 1.008 19 E CA 1.006 57.379 56.400 -0.046 0.000 0.852 19 E CB 0.092 29.780 29.700 -0.021 0.000 0.783 19 E HN 0.735 nan 8.360 nan 0.000 0.505 20 K N 0.714 121.056 120.400 -0.096 0.000 2.504 20 K HA -0.006 4.314 4.320 0.000 0.000 0.195 20 K C 0.641 177.145 176.600 -0.159 0.000 1.036 20 K CA 0.641 56.866 56.287 -0.105 0.000 0.984 20 K CB -0.372 32.075 32.500 -0.088 0.000 0.788 20 K HN -0.063 nan 8.250 nan 0.000 0.488 21 I N 2.217 122.641 120.570 -0.243 0.000 2.395 21 I HA 0.173 4.343 4.170 0.000 0.000 0.289 21 I C 0.360 176.376 176.117 -0.168 0.000 1.023 21 I CA -1.487 59.626 61.300 -0.312 0.000 1.350 21 I CB 1.478 39.094 38.000 -0.640 0.000 1.409 21 I HN 0.195 nan 8.210 nan 0.000 0.507 22 K N 5.240 125.570 120.400 -0.118 0.000 2.380 22 K HA -0.005 4.315 4.320 0.000 0.000 0.267 22 K C 1.234 177.814 176.600 -0.033 0.000 0.990 22 K CA -0.219 56.032 56.287 -0.059 0.000 0.946 22 K CB 0.752 33.230 32.500 -0.037 0.000 0.937 22 K HN 0.470 nan 8.250 nan 0.000 0.491 23 K N 2.014 122.408 120.400 -0.010 0.000 2.074 23 K HA -0.292 4.028 4.320 0.000 0.000 0.209 23 K C 1.393 178.011 176.600 0.031 0.000 1.048 23 K CA 2.419 58.715 56.287 0.014 0.000 0.926 23 K CB -0.067 32.443 32.500 0.016 0.000 0.713 23 K HN 0.626 nan 8.250 nan 0.000 0.444 24 D N 0.107 120.521 120.400 0.023 0.000 2.084 24 D HA -0.190 4.450 4.640 0.000 0.000 0.194 24 D C 1.949 178.281 176.300 0.053 0.000 0.990 24 D CA 1.467 55.487 54.000 0.033 0.000 0.826 24 D CB 0.040 40.853 40.800 0.021 0.000 0.971 24 D HN 0.341 nan 8.370 nan 0.000 0.453 25 E N -0.647 119.581 120.200 0.047 0.000 2.077 25 E HA -0.191 4.159 4.350 0.000 0.000 0.193 25 E C 2.156 178.840 176.600 0.140 0.000 0.989 25 E CA 0.644 57.091 56.400 0.078 0.000 0.800 25 E CB -0.171 29.557 29.700 0.047 0.000 0.746 25 E HN 0.279 nan 8.360 nan 0.000 0.452 26 L N 1.612 122.900 121.223 0.108 0.000 2.012 26 L HA -0.199 4.141 4.340 0.000 0.000 0.210 26 L C 2.049 179.072 176.870 0.254 0.000 1.073 26 L CA 1.941 56.900 54.840 0.199 0.000 0.748 26 L CB -0.322 41.803 42.059 0.110 0.000 0.891 26 L HN -0.015 nan 8.230 nan 0.000 0.431 27 K N -0.707 119.793 120.400 0.167 0.000 2.103 27 K HA -0.166 4.154 4.320 0.000 0.000 0.207 27 K C 2.062 178.782 176.600 0.200 0.000 1.048 27 K CA 1.499 57.882 56.287 0.160 0.000 0.930 27 K CB -0.120 32.438 32.500 0.098 0.000 0.716 27 K HN 0.313 nan 8.250 nan 0.000 0.444 28 K N 0.402 120.910 120.400 0.180 0.000 2.001 28 K HA -0.026 4.294 4.320 0.000 0.000 0.208 28 K C 2.321 179.074 176.600 0.255 0.000 1.048 28 K CA 1.196 57.592 56.287 0.180 0.000 0.932 28 K CB -0.353 32.221 32.500 0.124 0.000 0.715 28 K HN -0.026 nan 8.250 nan 0.000 0.437 29 S N 1.843 117.722 115.700 0.297 0.000 2.400 29 S HA -0.101 4.370 4.470 0.000 0.000 0.232 29 S C 2.092 176.983 174.600 0.485 0.000 1.025 29 S CA 1.041 59.466 58.200 0.375 0.000 0.993 29 S CB -0.250 63.205 63.200 0.424 0.000 0.808 29 S HN 0.181 nan 8.310 nan 0.000 0.478 30 L N -0.013 121.497 121.223 0.478 0.000 2.044 30 L HA -0.094 4.246 4.340 0.000 0.000 0.205 30 L C 2.408 179.460 176.870 0.303 0.000 1.075 30 L CA 1.511 56.567 54.840 0.360 0.000 0.747 30 L CB -0.492 41.761 42.059 0.322 0.000 0.903 30 L HN 0.351 nan 8.230 nan 0.000 0.435 31 H N -0.205 118.984 119.070 0.198 0.000 2.457 31 H HA -0.147 4.409 4.556 0.000 0.000 0.297 31 H C 2.075 177.475 175.328 0.121 0.000 1.092 31 H CA 1.298 57.435 56.048 0.147 0.000 1.309 31 H CB 0.203 30.021 29.762 0.093 0.000 1.382 31 H HN 0.335 nan 8.280 nan 0.000 0.535 32 A N 0.779 123.710 122.820 0.185 0.000 1.933 32 A HA -0.086 4.234 4.320 0.000 0.000 0.218 32 A C 2.305 179.867 177.584 -0.038 0.000 1.175 32 A CA 1.581 53.679 52.037 0.101 0.000 0.628 32 A CB -0.664 18.413 19.000 0.128 0.000 0.814 32 A HN 0.694 nan 8.150 nan 0.000 0.444 33 I N -6.540 113.959 120.570 -0.119 0.000 3.783 33 I HA 0.281 4.451 4.170 0.000 0.000 0.310 33 I C 1.444 177.310 176.117 -0.418 0.000 1.274 33 I CA 0.499 61.588 61.300 -0.352 0.000 1.294 33 I CB 0.024 37.669 38.000 -0.592 0.000 1.051 33 I HN 0.056 nan 8.210 nan 0.000 0.435 34 F N 1.872 121.802 119.950 -0.033 0.000 2.694 34 F HA 0.117 4.644 4.527 0.000 0.000 0.292 34 F C 2.754 178.637 175.800 0.139 0.000 1.121 34 F CA 0.703 58.817 58.000 0.191 0.000 1.352 34 F CB -0.097 38.993 39.000 0.150 0.000 1.107 34 F HN 0.098 nan 8.300 nan 0.000 0.597 35 S N 1.334 117.003 115.700 -0.051 0.000 2.440 35 S HA -0.290 4.180 4.470 0.000 0.000 0.240 35 S C 2.036 176.636 174.600 0.001 0.000 1.014 35 S CA 1.375 59.481 58.200 -0.156 0.000 0.980 35 S CB -0.804 62.146 63.200 -0.416 0.000 0.775 35 S HN 0.600 nan 8.310 nan 0.000 0.499 36 R N 0.207 120.647 120.500 -0.100 0.000 2.115 36 R HA 0.114 4.454 4.340 0.000 0.000 0.226 36 R C 1.391 177.550 176.300 -0.235 0.000 1.100 36 R CA 1.253 57.212 56.100 -0.236 0.000 0.980 36 R CB -0.981 29.042 30.300 -0.461 0.000 0.875 36 R HN 0.434 nan 8.270 nan 0.000 0.445 37 F N 1.137 121.126 119.950 0.065 0.000 2.641 37 F HA 0.263 4.790 4.527 0.000 0.000 0.298 37 F C 1.199 176.991 175.800 -0.014 0.000 1.146 37 F CA 1.083 59.075 58.000 -0.014 0.000 1.464 37 F CB 0.052 38.997 39.000 -0.093 0.000 1.101 37 F HN 0.440 nan 8.300 nan 0.000 0.585 38 G N -0.598 108.360 108.800 0.262 0.000 2.347 38 G HA2 -0.002 3.958 3.960 0.000 0.000 0.321 38 G HA3 -0.002 3.958 3.960 0.000 0.000 0.321 38 G C -1.349 173.761 174.900 0.349 0.000 1.412 38 G CA -1.171 44.080 45.100 0.251 0.000 0.990 38 G HN -0.042 nan 8.290 nan 0.000 0.637 39 Q N -0.864 119.088 119.800 0.253 0.000 2.369 39 Q HA 0.301 4.641 4.340 0.000 0.000 0.295 39 Q C -0.150 175.990 176.000 0.233 0.000 1.075 39 Q CA 0.510 56.439 55.803 0.211 0.000 0.941 39 Q CB 0.285 29.118 28.738 0.158 0.000 1.260 39 Q HN 0.435 nan 8.270 nan 0.000 0.417 40 I N 4.928 125.574 120.570 0.126 0.000 2.418 40 I HA 0.050 4.220 4.170 0.000 0.000 0.287 40 I C 0.706 176.838 176.117 0.024 0.000 1.008 40 I CA -0.394 60.892 61.300 -0.024 0.000 1.104 40 I CB 1.437 39.383 38.000 -0.089 0.000 1.264 40 I HN 0.721 nan 8.210 nan 0.000 0.438 41 L N 3.678 124.898 121.223 -0.004 0.000 2.109 41 L HA 0.083 4.423 4.340 0.000 0.000 0.207 41 L C 0.327 177.193 176.870 -0.007 0.000 1.086 41 L CA 1.273 56.118 54.840 0.008 0.000 0.760 41 L CB -0.118 41.945 42.059 0.007 0.000 0.910 41 L HN 0.663 nan 8.230 nan 0.000 0.437 42 D N -2.141 118.241 120.400 -0.030 0.000 2.798 42 D HA 0.390 5.030 4.640 0.000 0.000 0.265 42 D C -1.524 174.758 176.300 -0.029 0.000 1.223 42 D CA -0.456 53.534 54.000 -0.017 0.000 0.743 42 D CB 1.490 42.282 40.800 -0.014 0.000 1.276 42 D HN -0.161 nan 8.370 nan 0.000 0.421 43 I N 1.511 122.082 120.570 0.002 0.000 2.533 43 I HA 0.400 4.570 4.170 0.000 0.000 0.290 43 I C -1.007 175.138 176.117 0.047 0.000 1.056 43 I CA -0.905 60.404 61.300 0.016 0.000 1.057 43 I CB 1.793 39.815 38.000 0.036 0.000 1.240 43 I HN 0.160 nan 8.210 nan 0.000 0.423 44 L N 7.159 128.436 121.223 0.089 0.000 2.325 44 L HA 0.611 4.951 4.340 0.000 0.000 0.281 44 L C -0.346 176.612 176.870 0.147 0.000 1.004 44 L CA -0.599 54.302 54.840 0.102 0.000 0.823 44 L CB 1.751 43.854 42.059 0.073 0.000 1.236 44 L HN 0.244 nan 8.230 nan 0.000 0.415 45 V N 1.809 121.783 119.914 0.099 0.000 2.789 45 V HA 0.781 4.901 4.120 0.000 0.000 0.311 45 V C -0.574 175.564 176.094 0.072 0.000 1.073 45 V CA -0.479 61.874 62.300 0.089 0.000 0.921 45 V CB 2.380 34.245 31.823 0.069 0.000 1.009 45 V HN 0.747 nan 8.190 nan 0.000 0.426 46 S N 3.541 119.284 115.700 0.073 0.000 2.547 46 S HA 0.548 5.018 4.470 0.000 0.000 0.281 46 S C 0.097 174.722 174.600 0.042 0.000 1.118 46 S CA -0.742 57.492 58.200 0.057 0.000 0.947 46 S CB 1.689 64.931 63.200 0.070 0.000 1.053 46 S HN 0.688 nan 8.310 nan 0.000 0.482 47 R N 1.799 122.316 120.500 0.028 0.000 2.427 47 R HA 0.163 4.503 4.340 0.000 0.000 0.262 47 R C 0.677 176.988 176.300 0.019 0.000 0.943 47 R CA -0.002 56.109 56.100 0.017 0.000 1.081 47 R CB 0.170 30.473 30.300 0.005 0.000 1.166 47 R HN 0.756 nan 8.270 nan 0.000 0.534 48 S N 0.321 116.038 115.700 0.028 0.000 2.589 48 S HA -0.016 4.454 4.470 0.000 0.000 0.265 48 S C 1.390 176.008 174.600 0.029 0.000 1.342 48 S CA -0.624 57.593 58.200 0.027 0.000 1.005 48 S CB 0.972 64.191 63.200 0.032 0.000 0.909 48 S HN 0.167 nan 8.310 nan 0.000 0.555 49 L N 0.875 122.114 121.223 0.026 0.000 2.043 49 L HA -0.105 4.235 4.340 0.000 0.000 0.212 49 L C 2.407 179.299 176.870 0.036 0.000 1.075 49 L CA 2.101 56.956 54.840 0.026 0.000 0.752 49 L CB -0.777 41.295 42.059 0.022 0.000 0.891 49 L HN 0.934 nan 8.230 nan 0.000 0.432 50 K N -1.880 118.546 120.400 0.044 0.000 2.186 50 K HA -0.017 4.303 4.320 0.000 0.000 0.202 50 K C 1.372 178.021 176.600 0.081 0.000 1.052 50 K CA 0.803 57.125 56.287 0.059 0.000 0.965 50 K CB 0.145 32.680 32.500 0.058 0.000 0.746 50 K HN 0.287 nan 8.250 nan 0.000 0.457 51 M N 1.508 121.156 119.600 0.080 0.000 2.333 51 M HA 0.087 4.568 4.480 0.000 0.000 0.257 51 M C 0.040 176.381 176.300 0.067 0.000 1.078 51 M CA -0.006 55.356 55.300 0.103 0.000 1.005 51 M CB 0.299 32.975 32.600 0.127 0.000 1.444 51 M HN 0.053 nan 8.290 nan 0.000 0.496 52 R N 0.088 120.615 120.500 0.044 0.000 2.643 52 R HA 0.409 4.749 4.340 0.000 0.000 0.270 52 R C 0.955 177.262 176.300 0.012 0.000 1.061 52 R CA 1.051 57.165 56.100 0.024 0.000 1.107 52 R CB 0.079 30.388 30.300 0.016 0.000 0.999 52 R HN 0.311 nan 8.270 nan 0.000 0.460 53 G N 0.926 109.726 108.800 -0.001 0.000 2.179 53 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 53 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 53 G C -0.321 174.545 174.900 -0.056 0.000 0.977 53 G CA 0.659 45.754 45.100 -0.009 0.000 0.641 53 G HN 0.677 nan 8.290 nan 0.000 0.533 54 Q N -0.458 119.287 119.800 -0.093 0.000 2.399 54 Q HA 0.847 5.187 4.340 0.000 0.000 0.276 54 Q C -0.167 175.690 176.000 -0.238 0.000 1.098 54 Q CA -0.180 55.459 55.803 -0.274 0.000 0.827 54 Q CB 2.409 30.957 28.738 -0.316 0.000 1.386 54 Q HN 1.134 nan 8.270 nan 0.000 0.443 55 A N 0.902 123.462 122.820 -0.433 0.000 2.594 55 A HA 0.782 5.102 4.320 0.000 0.000 0.295 55 A C -1.895 175.445 177.584 -0.406 0.000 1.071 55 A CA -0.596 51.303 52.037 -0.230 0.000 0.685 55 A CB 1.093 20.033 19.000 -0.101 0.000 1.285 55 A HN 0.568 nan 8.150 nan 0.000 0.405 56 F N 1.249 121.134 119.950 -0.108 0.000 2.434 56 F HA 0.458 4.985 4.527 0.000 0.000 0.355 56 F C -0.004 175.725 175.800 -0.117 0.000 1.115 56 F CA -0.540 57.417 58.000 -0.072 0.000 1.010 56 F CB 2.145 41.149 39.000 0.007 0.000 1.234 56 F HN 0.268 nan 8.300 nan 0.000 0.439 57 V N 5.517 125.389 119.914 -0.069 0.000 2.368 57 V HA 0.245 4.365 4.120 0.000 0.000 0.266 57 V C 0.354 176.322 176.094 -0.210 0.000 1.045 57 V CA -0.471 61.677 62.300 -0.253 0.000 0.899 57 V CB 0.667 32.159 31.823 -0.552 0.000 1.006 57 V HN 0.503 nan 8.190 nan 0.000 0.470 58 I N 6.056 126.523 120.570 -0.172 0.000 2.281 58 I HA 0.322 4.492 4.170 0.000 0.000 0.293 58 I C -0.242 175.802 176.117 -0.121 0.000 1.085 58 I CA 0.016 61.282 61.300 -0.057 0.000 1.257 58 I CB 0.136 38.135 38.000 -0.001 0.000 1.430 58 I HN 0.379 nan 8.210 nan 0.000 0.489 59 F N 5.346 125.356 119.950 0.100 0.000 2.389 59 F HA 0.220 4.747 4.527 0.000 0.000 0.337 59 F C 1.592 177.510 175.800 0.196 0.000 1.112 59 F CA -0.232 57.839 58.000 0.119 0.000 1.192 59 F CB 0.971 40.026 39.000 0.092 0.000 1.185 59 F HN 0.405 nan 8.300 nan 0.000 0.552 60 K N 0.797 121.421 120.400 0.374 0.000 2.103 60 K HA -0.028 4.292 4.320 0.000 0.000 0.204 60 K C -0.274 176.584 176.600 0.430 0.000 1.052 60 K CA 1.244 57.712 56.287 0.302 0.000 0.945 60 K CB 0.154 32.771 32.500 0.195 0.000 0.722 60 K HN 0.646 nan 8.250 nan 0.000 0.443 61 E N 0.412 120.798 120.200 0.310 0.000 2.191 61 E HA 0.072 4.422 4.350 0.000 0.000 0.263 61 E C 0.795 177.368 176.600 -0.045 0.000 0.881 61 E CA -0.448 56.029 56.400 0.128 0.000 0.757 61 E CB 2.206 31.957 29.700 0.085 0.000 1.147 61 E HN -0.144 nan 8.360 nan 0.000 0.414 62 V N 2.296 122.013 119.914 -0.327 0.000 2.313 62 V HA -0.382 3.738 4.120 0.000 0.000 0.253 62 V C 2.353 178.364 176.094 -0.139 0.000 1.070 62 V CA 2.618 64.739 62.300 -0.297 0.000 1.057 62 V CB -0.970 30.633 31.823 -0.366 0.000 0.653 62 V HN 0.805 nan 8.190 nan 0.000 0.450 63 S N -0.133 115.500 115.700 -0.112 0.000 2.374 63 S HA -0.276 4.194 4.470 0.000 0.000 0.227 63 S C 2.024 176.544 174.600 -0.134 0.000 1.037 63 S CA 1.898 60.048 58.200 -0.084 0.000 1.024 63 S CB -0.788 62.382 63.200 -0.049 0.000 0.861 63 S HN 0.547 nan 8.310 nan 0.000 0.456 64 S N 2.616 118.208 115.700 -0.180 0.000 2.351 64 S HA -0.020 4.450 4.470 0.000 0.000 0.220 64 S C 2.443 176.576 174.600 -0.777 0.000 1.035 64 S CA 1.241 59.222 58.200 -0.366 0.000 1.031 64 S CB -1.118 61.899 63.200 -0.306 0.000 0.928 64 S HN 0.817 nan 8.310 nan 0.000 0.433 65 A N 1.330 123.692 122.820 -0.765 0.000 1.873 65 A HA -0.192 4.128 4.320 0.000 0.000 0.218 65 A C 2.356 179.711 177.584 -0.382 0.000 1.193 65 A CA 2.402 54.072 52.037 -0.612 0.000 0.629 65 A CB -1.665 17.340 19.000 0.008 0.000 0.826 65 A HN 0.503 nan 8.150 nan 0.000 0.447 66 T N 0.501 114.973 114.554 -0.137 0.000 2.624 66 T HA -0.232 4.118 4.350 0.000 0.000 0.268 66 T C 1.711 176.291 174.700 -0.200 0.000 1.041 66 T CA 1.968 64.034 62.100 -0.057 0.000 1.159 66 T CB -0.743 68.156 68.868 0.051 0.000 0.863 66 T HN 0.735 nan 8.240 nan 0.000 0.434 67 N N 1.321 119.891 118.700 -0.216 0.000 2.013 67 N HA -0.088 4.652 4.740 0.000 0.000 0.195 67 N C 2.322 177.535 175.510 -0.496 0.000 1.051 67 N CA 1.055 53.989 53.050 -0.194 0.000 0.851 67 N CB -0.391 38.094 38.487 -0.004 0.000 1.044 67 N HN 0.359 nan 8.380 nan 0.000 0.422 68 A N 1.334 123.609 122.820 -0.909 0.000 1.929 68 A HA -0.228 4.093 4.320 0.000 0.000 0.221 68 A C 2.141 179.328 177.584 -0.661 0.000 1.211 68 A CA 1.571 52.788 52.037 -1.366 0.000 0.657 68 A CB -0.974 17.483 19.000 -0.905 0.000 0.827 68 A HN 0.317 nan 8.150 nan 0.000 0.462 69 L N -0.358 120.577 121.223 -0.480 0.000 2.017 69 L HA -0.126 4.214 4.340 0.000 0.000 0.208 69 L C 2.425 179.142 176.870 -0.255 0.000 1.073 69 L CA 2.219 56.841 54.840 -0.364 0.000 0.745 69 L CB -0.898 40.859 42.059 -0.504 0.000 0.894 69 L HN 0.419 nan 8.230 nan 0.000 0.432 70 R N -1.036 119.329 120.500 -0.226 0.000 2.075 70 R HA -0.056 4.284 4.340 0.000 0.000 0.232 70 R C 2.221 178.463 176.300 -0.097 0.000 1.126 70 R CA 1.460 57.484 56.100 -0.127 0.000 0.963 70 R CB -0.443 29.808 30.300 -0.083 0.000 0.858 70 R HN 0.389 nan 8.270 nan 0.000 0.435 71 S N 0.602 116.222 115.700 -0.133 0.000 2.355 71 S HA -0.049 4.421 4.470 0.000 0.000 0.222 71 S C 1.748 176.333 174.600 -0.025 0.000 1.031 71 S CA 1.113 59.291 58.200 -0.036 0.000 0.993 71 S CB 0.033 63.294 63.200 0.101 0.000 0.859 71 S HN 0.185 nan 8.310 nan 0.000 0.453 72 M N 1.037 120.573 119.600 -0.107 0.000 2.556 72 M HA 0.242 4.722 4.480 0.000 0.000 0.245 72 M C 0.614 176.946 176.300 0.053 0.000 1.128 72 M CA 0.127 55.395 55.300 -0.053 0.000 1.069 72 M CB -1.402 31.116 32.600 -0.137 0.000 1.469 72 M HN 0.208 nan 8.290 nan 0.000 0.494 73 Q N 1.766 121.573 119.800 0.012 0.000 2.308 73 Q HA 0.230 4.571 4.340 0.000 0.000 0.313 73 Q C 1.145 177.187 176.000 0.071 0.000 1.075 73 Q CA 1.750 57.568 55.803 0.025 0.000 0.995 73 Q CB -0.116 28.614 28.738 -0.014 0.000 1.107 73 Q HN 0.682 nan 8.270 nan 0.000 0.380 74 G N 3.627 112.476 108.800 0.081 0.000 2.162 74 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 74 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 74 G C -0.114 174.852 174.900 0.110 0.000 0.976 74 G CA 0.086 45.234 45.100 0.079 0.000 0.655 74 G HN 0.714 nan 8.290 nan 0.000 0.533 75 F N 2.602 122.552 119.950 -0.001 0.000 2.578 75 F HA 0.504 5.031 4.527 0.000 0.000 0.381 75 F C -1.643 174.182 175.800 0.041 0.000 1.069 75 F CA -1.921 56.078 58.000 -0.003 0.000 1.231 75 F CB 0.753 39.719 39.000 -0.056 0.000 1.086 75 F HN -0.038 nan 8.300 nan 0.000 0.564 76 P HA 0.075 nan 4.420 nan 0.000 0.267 76 P C -1.383 175.720 177.300 -0.329 0.000 1.209 76 P CA 0.414 63.276 63.100 -0.395 0.000 0.763 76 P CB 0.244 31.693 31.700 -0.418 0.000 0.816 77 F N 4.839 124.699 119.950 -0.149 0.000 2.607 77 F HA 0.306 4.833 4.527 0.000 0.000 0.322 77 F C -0.711 175.128 175.800 0.065 0.000 1.176 77 F CA -0.751 57.235 58.000 -0.023 0.000 0.977 77 F CB 0.731 39.843 39.000 0.188 0.000 1.242 77 F HN 0.286 nan 8.300 nan 0.000 0.465 78 Y N 5.380 125.528 120.300 -0.254 0.000 3.305 78 Y HA -0.282 4.268 4.550 0.000 0.000 0.212 78 Y C 0.858 176.702 175.900 -0.092 0.000 1.248 78 Y CA 1.251 59.214 58.100 -0.229 0.000 1.359 78 Y CB -1.647 36.634 38.460 -0.298 0.000 1.407 78 Y HN 0.748 nan 8.280 nan 0.000 0.572 79 D N -2.443 117.969 120.400 0.020 0.000 3.079 79 D HA -0.215 4.425 4.640 0.000 0.000 0.214 79 D C 0.060 176.377 176.300 0.028 0.000 1.145 79 D CA 1.506 55.512 54.000 0.009 0.000 0.958 79 D CB -0.789 40.021 40.800 0.017 0.000 1.117 79 D HN 0.577 nan 8.370 nan 0.000 0.416 80 K N -0.034 120.409 120.400 0.071 0.000 2.427 80 K HA 0.465 4.785 4.320 0.000 0.000 0.252 80 K C -2.863 173.791 176.600 0.091 0.000 0.931 80 K CA -1.780 54.554 56.287 0.078 0.000 0.793 80 K CB 2.633 35.195 32.500 0.103 0.000 1.211 80 K HN -0.267 nan 8.250 nan 0.000 0.426 81 P HA 0.065 nan 4.420 nan 0.000 0.269 81 P C -0.468 176.887 177.300 0.091 0.000 1.252 81 P CA 0.086 63.219 63.100 0.054 0.000 0.780 81 P CB 0.432 32.150 31.700 0.030 0.000 0.829 82 M N 3.595 123.274 119.600 0.133 0.000 2.252 82 M HA 0.006 4.486 4.480 0.000 0.000 0.329 82 M C 0.761 177.107 176.300 0.077 0.000 1.101 82 M CA 0.860 56.237 55.300 0.127 0.000 1.117 82 M CB 0.306 33.001 32.600 0.158 0.000 1.563 82 M HN 0.205 nan 8.290 nan 0.000 0.445 83 R N 4.299 124.825 120.500 0.043 0.000 2.476 83 R HA 0.647 4.987 4.340 0.000 0.000 0.305 83 R C -1.747 174.553 176.300 -0.001 0.000 0.965 83 R CA -0.427 55.690 56.100 0.027 0.000 0.867 83 R CB 0.933 31.255 30.300 0.037 0.000 1.176 83 R HN 0.699 nan 8.270 nan 0.000 0.447 84 I N 2.870 123.432 120.570 -0.013 0.000 2.693 84 I HA 0.483 4.653 4.170 0.000 0.000 0.303 84 I C -0.192 175.893 176.117 -0.053 0.000 1.025 84 I CA -0.929 60.337 61.300 -0.055 0.000 1.086 84 I CB 2.299 40.237 38.000 -0.104 0.000 1.268 84 I HN 0.612 nan 8.210 nan 0.000 0.440 85 Q N 1.902 121.672 119.800 -0.052 0.000 2.737 85 Q HA 0.439 4.779 4.340 0.000 0.000 0.307 85 Q C -1.856 174.090 176.000 -0.091 0.000 0.905 85 Q CA -0.948 54.817 55.803 -0.063 0.000 0.753 85 Q CB 2.450 31.215 28.738 0.046 0.000 1.463 85 Q HN 0.363 nan 8.270 nan 0.000 0.455 86 Y N 0.443 120.762 120.300 0.030 0.000 2.320 86 Y HA 0.523 5.073 4.550 0.000 0.000 0.324 86 Y C 0.400 176.341 175.900 0.068 0.000 1.190 86 Y CA -0.369 57.758 58.100 0.045 0.000 1.215 86 Y CB 1.192 39.664 38.460 0.020 0.000 1.221 86 Y HN 0.668 nan 8.280 nan 0.000 0.486 87 A N 3.126 126.133 122.820 0.312 0.000 2.498 87 A HA 0.112 4.432 4.320 0.000 0.000 0.239 87 A C 1.206 178.893 177.584 0.171 0.000 1.068 87 A CA -0.337 51.868 52.037 0.280 0.000 0.766 87 A CB 0.261 19.488 19.000 0.378 0.000 1.003 87 A HN 0.993 nan 8.150 nan 0.000 0.497 88 K N -0.157 120.304 120.400 0.103 0.000 2.147 88 K HA -0.071 4.249 4.320 0.000 0.000 0.205 88 K C 0.822 177.455 176.600 0.055 0.000 1.049 88 K CA 1.734 58.051 56.287 0.050 0.000 0.936 88 K CB -0.188 32.320 32.500 0.013 0.000 0.722 88 K HN 0.947 nan 8.250 nan 0.000 0.446 89 T N -1.931 112.669 114.554 0.077 0.000 2.816 89 T HA 0.215 4.565 4.350 0.000 0.000 0.299 89 T C -1.245 173.491 174.700 0.061 0.000 1.230 89 T CA -1.210 60.921 62.100 0.051 0.000 1.007 89 T CB 1.843 70.725 68.868 0.024 0.000 1.289 89 T HN -0.228 nan 8.240 nan 0.000 0.508 90 D N 1.841 122.266 120.400 0.041 0.000 2.424 90 D HA 0.406 5.046 4.640 0.000 0.000 0.244 90 D C 0.150 176.450 176.300 -0.001 0.000 1.134 90 D CA 0.346 54.369 54.000 0.038 0.000 0.881 90 D CB 0.811 41.624 40.800 0.022 0.000 1.191 90 D HN 0.546 nan 8.370 nan 0.000 0.445 91 S N 1.362 117.057 115.700 -0.008 0.000 2.584 91 S HA 0.035 4.505 4.470 0.000 0.000 0.273 91 S C 0.854 175.419 174.600 -0.059 0.000 1.311 91 S CA -0.805 57.358 58.200 -0.060 0.000 1.034 91 S CB 0.982 64.147 63.200 -0.058 0.000 0.939 91 S HN 0.339 nan 8.310 nan 0.000 0.513 92 D N 1.807 122.165 120.400 -0.070 0.000 2.172 92 D HA -0.151 4.489 4.640 0.000 0.000 0.196 92 D C 1.949 178.217 176.300 -0.054 0.000 0.999 92 D CA 1.028 54.993 54.000 -0.057 0.000 0.856 92 D CB -0.219 40.547 40.800 -0.056 0.000 0.934 92 D HN 0.496 nan 8.370 nan 0.000 0.453 93 I N 0.000 120.537 120.570 -0.056 0.000 2.335 93 I HA -0.209 3.961 4.170 0.000 0.000 0.251 93 I C 2.209 178.284 176.117 -0.070 0.000 1.129 93 I CA 0.871 62.139 61.300 -0.053 0.000 1.402 93 I CB -1.122 36.851 38.000 -0.046 0.000 1.069 93 I HN 0.004 nan 8.210 nan 0.000 0.424 94 I N 1.664 122.181 120.570 -0.088 0.000 2.277 94 I HA -0.068 4.102 4.170 0.000 0.000 0.243 94 I C 2.921 178.977 176.117 -0.102 0.000 1.094 94 I CA 1.275 62.489 61.300 -0.143 0.000 1.393 94 I CB -1.413 36.477 38.000 -0.182 0.000 1.078 94 I HN 0.151 nan 8.210 nan 0.000 0.417 95 A N 1.163 123.943 122.820 -0.066 0.000 1.892 95 A HA -0.241 4.079 4.320 0.000 0.000 0.218 95 A C 2.080 179.638 177.584 -0.042 0.000 1.188 95 A CA 1.636 53.646 52.037 -0.046 0.000 0.631 95 A CB -0.759 18.219 19.000 -0.036 0.000 0.822 95 A HN 0.392 nan 8.150 nan 0.000 0.447 96 K N -1.268 119.106 120.400 -0.043 0.000 2.642 96 K HA -0.078 4.242 4.320 0.000 0.000 0.194 96 K C 0.897 177.477 176.600 -0.034 0.000 1.039 96 K CA 0.961 57.227 56.287 -0.035 0.000 0.947 96 K CB -0.335 32.145 32.500 -0.033 0.000 0.784 96 K HN 0.640 nan 8.250 nan 0.000 0.491 97 M N -0.750 118.824 119.600 -0.044 0.000 2.697 97 M HA 0.102 4.582 4.480 0.000 0.000 0.167 97 M C 0.768 177.047 176.300 -0.034 0.000 2.110 97 M CA -0.053 55.223 55.300 -0.040 0.000 1.360 97 M CB 0.064 32.631 32.600 -0.055 0.000 1.312 97 M HN -0.149 nan 8.290 nan 0.000 0.624 98 K N 0.000 120.371 120.400 -0.048 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 98 K CB 0.000 32.492 32.500 -0.012 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543