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 1sjf_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 0.000 177.303 177.300 0.004 0.000 1.155 4 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 4 P CB 0.000 31.700 31.700 0.000 0.000 0.726 5 E N -1.109 119.096 120.200 0.008 0.000 7.563 5 E HA 0.240 4.590 4.350 0.000 0.000 0.460 5 E C -0.422 176.196 176.600 0.030 0.000 0.344 5 E CA 0.977 57.391 56.400 0.023 0.000 0.625 5 E CB -2.213 27.501 29.700 0.024 0.000 0.965 5 E HN 0.689 nan 8.360 nan 0.000 0.289 6 T N 2.840 117.430 114.554 0.061 0.000 2.940 6 T HA 0.771 5.121 4.350 0.000 0.000 0.288 6 T C 0.406 175.152 174.700 0.076 0.000 1.033 6 T CA -0.703 61.437 62.100 0.065 0.000 1.033 6 T CB 1.136 70.056 68.868 0.087 0.000 1.079 6 T HN 0.707 nan 8.240 nan 0.000 0.496 7 R N 1.368 121.867 120.500 -0.001 0.000 2.500 7 R HA 0.437 4.777 4.340 0.000 0.000 0.275 7 R C -2.579 173.523 176.300 -0.331 0.000 1.051 7 R CA -1.955 54.087 56.100 -0.096 0.000 1.088 7 R CB -0.325 29.921 30.300 -0.089 0.000 1.063 7 R HN 0.359 nan 8.270 nan 0.000 0.511 8 P HA -0.122 nan 4.420 nan 0.000 0.259 8 P C -0.778 176.003 177.300 -0.865 0.000 1.163 8 P CA 0.695 62.949 63.100 -1.409 0.000 0.760 8 P CB 0.393 31.691 31.700 -0.670 0.000 0.762 9 N N 1.438 119.619 118.700 -0.866 0.000 2.509 9 N HA 0.185 4.925 4.740 0.000 0.000 0.280 9 N C 0.556 176.092 175.510 0.044 0.000 1.306 9 N CA -0.549 52.410 53.050 -0.152 0.000 0.782 9 N CB 0.850 39.375 38.487 0.063 0.000 1.493 9 N HN 0.296 nan 8.380 nan 0.000 0.498 10 H N -0.769 118.348 119.070 0.079 0.000 2.502 10 H HA 0.180 4.736 4.556 0.000 0.000 0.283 10 H C -0.058 175.411 175.328 0.236 0.000 1.015 10 H CA 1.148 57.283 56.048 0.146 0.000 1.298 10 H CB 0.454 30.282 29.762 0.111 0.000 1.411 10 H HN 0.237 nan 8.280 nan 0.000 0.556 11 T N 1.887 116.645 114.554 0.340 0.000 2.797 11 T HA 0.420 4.770 4.350 0.000 0.000 0.279 11 T C -0.052 174.821 174.700 0.288 0.000 0.991 11 T CA -0.727 61.554 62.100 0.302 0.000 0.979 11 T CB 1.048 70.087 68.868 0.285 0.000 0.943 11 T HN 0.186 nan 8.240 nan 0.000 0.444 12 I N 1.185 121.870 120.570 0.191 0.000 2.392 12 I HA 0.609 4.779 4.170 0.000 0.000 0.295 12 I C -0.800 175.279 176.117 -0.064 0.000 0.985 12 I CA -1.244 60.087 61.300 0.052 0.000 1.221 12 I CB 0.980 38.935 38.000 -0.075 0.000 1.366 12 I HN 0.551 nan 8.210 nan 0.000 0.467 13 Y N 7.128 127.287 120.300 -0.236 0.000 2.326 13 Y HA 0.707 5.257 4.550 0.000 0.000 0.337 13 Y C -0.884 174.807 175.900 -0.349 0.000 1.023 13 Y CA -0.599 57.221 58.100 -0.466 0.000 1.143 13 Y CB 0.973 39.188 38.460 -0.408 0.000 1.183 13 Y HN 0.528 nan 8.280 nan 0.000 0.485 14 I N 7.763 127.827 120.570 -0.844 0.000 2.465 14 I HA 0.375 4.545 4.170 0.000 0.000 0.291 14 I C -0.903 174.804 176.117 -0.684 0.000 1.014 14 I CA -0.846 60.119 61.300 -0.558 0.000 1.093 14 I CB 1.641 39.434 38.000 -0.345 0.000 1.267 14 I HN 0.730 nan 8.210 nan 0.000 0.431 15 N N 4.698 123.155 118.700 -0.405 0.000 3.102 15 N HA 0.320 5.060 4.740 0.000 0.000 0.299 15 N C -0.175 175.293 175.510 -0.070 0.000 1.482 15 N CA -0.903 51.989 53.050 -0.263 0.000 0.785 15 N CB 1.155 39.534 38.487 -0.181 0.000 1.680 15 N HN 0.744 nan 8.380 nan 0.000 0.594 16 N N -1.403 117.289 118.700 -0.015 0.000 2.776 16 N HA -0.160 4.580 4.740 0.000 0.000 0.250 16 N C -1.227 174.317 175.510 0.056 0.000 1.112 16 N CA 0.052 53.118 53.050 0.027 0.000 0.733 16 N CB -0.940 37.570 38.487 0.038 0.000 1.097 16 N HN 0.498 nan 8.380 nan 0.000 0.558 17 L N 0.890 122.141 121.223 0.048 0.000 2.418 17 L HA 0.227 4.567 4.340 0.000 0.000 0.265 17 L C 1.163 178.073 176.870 0.067 0.000 1.143 17 L CA -0.599 54.307 54.840 0.110 0.000 0.809 17 L CB 0.616 42.732 42.059 0.095 0.000 1.124 17 L HN 0.168 nan 8.230 nan 0.000 0.456 18 N N 1.790 120.532 118.700 0.070 0.000 2.427 18 N HA -0.052 4.688 4.740 0.000 0.000 0.269 18 N C 0.619 176.075 175.510 -0.090 0.000 1.235 18 N CA 0.337 53.375 53.050 -0.020 0.000 0.934 18 N CB 0.761 39.216 38.487 -0.053 0.000 1.121 18 N HN 0.602 nan 8.380 nan 0.000 0.480 19 E N 2.964 123.133 120.200 -0.052 0.000 2.268 19 E HA -0.151 4.199 4.350 0.000 0.000 0.195 19 E C 1.418 177.971 176.600 -0.079 0.000 0.995 19 E CA 1.043 57.410 56.400 -0.054 0.000 0.836 19 E CB 0.049 29.735 29.700 -0.023 0.000 0.763 19 E HN 0.714 nan 8.360 nan 0.000 0.491 20 K N 1.149 121.494 120.400 -0.092 0.000 2.589 20 K HA -0.000 4.320 4.320 0.000 0.000 0.192 20 K C 0.622 177.137 176.600 -0.141 0.000 1.029 20 K CA 0.633 56.866 56.287 -0.090 0.000 1.031 20 K CB -0.494 31.967 32.500 -0.065 0.000 0.821 20 K HN -0.012 nan 8.250 nan 0.000 0.502 21 I N 1.952 122.390 120.570 -0.221 0.000 2.331 21 I HA 0.238 4.408 4.170 0.000 0.000 0.292 21 I C 0.236 176.257 176.117 -0.161 0.000 0.998 21 I CA -1.394 59.733 61.300 -0.289 0.000 1.267 21 I CB 1.215 38.830 38.000 -0.643 0.000 1.386 21 I HN 0.215 nan 8.210 nan 0.000 0.476 22 K N 4.568 124.905 120.400 -0.105 0.000 2.469 22 K HA -0.041 4.279 4.320 0.000 0.000 0.274 22 K C 1.200 177.779 176.600 -0.036 0.000 0.983 22 K CA -0.057 56.199 56.287 -0.052 0.000 0.974 22 K CB 1.216 33.700 32.500 -0.028 0.000 0.913 22 K HN 0.487 nan 8.250 nan 0.000 0.493 23 K N 2.233 122.625 120.400 -0.013 0.000 2.009 23 K HA -0.283 4.037 4.320 0.000 0.000 0.210 23 K C 1.540 178.156 176.600 0.026 0.000 1.049 23 K CA 2.490 58.781 56.287 0.008 0.000 0.929 23 K CB -0.169 32.337 32.500 0.011 0.000 0.714 23 K HN 0.677 nan 8.250 nan 0.000 0.440 24 D N 0.159 120.573 120.400 0.022 0.000 2.116 24 D HA -0.246 4.394 4.640 0.000 0.000 0.193 24 D C 1.927 178.259 176.300 0.053 0.000 0.998 24 D CA 1.908 55.927 54.000 0.031 0.000 0.836 24 D CB -0.022 40.791 40.800 0.022 0.000 0.951 24 D HN 0.469 nan 8.370 nan 0.000 0.449 25 E N -0.782 119.449 120.200 0.052 0.000 2.017 25 E HA -0.202 4.148 4.350 0.000 0.000 0.193 25 E C 2.212 178.897 176.600 0.141 0.000 0.997 25 E CA 0.921 57.373 56.400 0.087 0.000 0.804 25 E CB -0.366 29.374 29.700 0.066 0.000 0.757 25 E HN 0.310 nan 8.360 nan 0.000 0.448 26 L N 1.585 122.868 121.223 0.101 0.000 2.010 26 L HA -0.279 4.061 4.340 0.000 0.000 0.219 26 L C 2.156 179.171 176.870 0.242 0.000 1.077 26 L CA 2.168 57.116 54.840 0.179 0.000 0.773 26 L CB -0.421 41.683 42.059 0.076 0.000 0.892 26 L HN 0.077 nan 8.230 nan 0.000 0.436 27 K N -0.679 119.815 120.400 0.156 0.000 2.044 27 K HA -0.237 4.083 4.320 0.000 0.000 0.210 27 K C 2.156 178.871 176.600 0.192 0.000 1.049 27 K CA 2.106 58.482 56.287 0.148 0.000 0.927 27 K CB -0.223 32.329 32.500 0.086 0.000 0.713 27 K HN 0.348 nan 8.250 nan 0.000 0.443 28 K N 0.245 120.749 120.400 0.173 0.000 2.026 28 K HA -0.058 4.262 4.320 0.000 0.000 0.208 28 K C 2.324 179.080 176.600 0.260 0.000 1.048 28 K CA 1.421 57.819 56.287 0.184 0.000 0.929 28 K CB -0.056 32.521 32.500 0.127 0.000 0.713 28 K HN -0.020 nan 8.250 nan 0.000 0.439 29 S N 1.258 117.147 115.700 0.315 0.000 2.399 29 S HA -0.073 4.397 4.470 0.000 0.000 0.231 29 S C 1.845 176.746 174.600 0.502 0.000 1.022 29 S CA 0.983 59.431 58.200 0.414 0.000 0.983 29 S CB -0.142 63.368 63.200 0.516 0.000 0.803 29 S HN 0.185 nan 8.310 nan 0.000 0.480 30 L N 0.006 121.514 121.223 0.475 0.000 2.109 30 L HA -0.085 4.255 4.340 0.000 0.000 0.207 30 L C 2.390 179.448 176.870 0.312 0.000 1.086 30 L CA 1.364 56.414 54.840 0.350 0.000 0.760 30 L CB -0.457 41.778 42.059 0.293 0.000 0.910 30 L HN 0.349 nan 8.230 nan 0.000 0.437 31 H N -0.091 119.097 119.070 0.197 0.000 2.421 31 H HA -0.101 4.455 4.556 0.000 0.000 0.298 31 H C 2.105 177.508 175.328 0.125 0.000 1.087 31 H CA 1.229 57.365 56.048 0.146 0.000 1.330 31 H CB 0.201 30.019 29.762 0.094 0.000 1.388 31 H HN 0.297 nan 8.280 nan 0.000 0.526 32 A N 0.689 123.605 122.820 0.160 0.000 1.972 32 A HA -0.077 4.243 4.320 0.000 0.000 0.219 32 A C 2.252 179.810 177.584 -0.044 0.000 1.169 32 A CA 1.590 53.675 52.037 0.080 0.000 0.635 32 A CB -0.681 18.397 19.000 0.131 0.000 0.810 32 A HN 0.702 nan 8.150 nan 0.000 0.446 33 I N -7.066 113.436 120.570 -0.113 0.000 4.070 33 I HA 0.350 4.520 4.170 0.000 0.000 0.328 33 I C 1.182 177.036 176.117 -0.438 0.000 1.298 33 I CA 0.292 61.389 61.300 -0.339 0.000 1.173 33 I CB 0.211 37.879 38.000 -0.553 0.000 1.051 33 I HN 0.024 nan 8.210 nan 0.000 0.409 34 F N 1.822 121.760 119.950 -0.019 0.000 2.704 34 F HA 0.174 4.701 4.527 0.000 0.000 0.304 34 F C 2.600 178.522 175.800 0.203 0.000 1.094 34 F CA 0.556 58.690 58.000 0.223 0.000 1.275 34 F CB 0.180 39.276 39.000 0.160 0.000 1.073 34 F HN 0.106 nan 8.300 nan 0.000 0.586 35 S N 0.954 116.653 115.700 -0.001 0.000 2.399 35 S HA -0.243 4.227 4.470 0.000 0.000 0.231 35 S C 1.909 176.524 174.600 0.024 0.000 1.022 35 S CA 1.038 59.191 58.200 -0.079 0.000 0.983 35 S CB -0.707 62.299 63.200 -0.324 0.000 0.803 35 S HN 0.535 nan 8.310 nan 0.000 0.480 36 R N 0.123 120.557 120.500 -0.111 0.000 2.357 36 R HA 0.198 4.538 4.340 0.000 0.000 0.202 36 R C 0.830 176.929 176.300 -0.335 0.000 1.047 36 R CA 0.827 56.775 56.100 -0.252 0.000 1.034 36 R CB -0.922 29.130 30.300 -0.413 0.000 0.875 36 R HN 0.431 nan 8.270 nan 0.000 0.473 37 F N 0.269 120.261 119.950 0.071 0.000 2.746 37 F HA 0.433 4.960 4.527 0.000 0.000 0.297 37 F C 1.149 176.948 175.800 -0.002 0.000 1.113 37 F CA 0.648 58.642 58.000 -0.009 0.000 1.367 37 F CB 0.945 39.892 39.000 -0.089 0.000 1.111 37 F HN 0.320 nan 8.300 nan 0.000 0.590 38 G N -0.199 108.772 108.800 0.284 0.000 2.353 38 G HA2 0.055 4.015 3.960 0.000 0.000 0.308 38 G HA3 0.055 4.015 3.960 0.000 0.000 0.308 38 G C -1.486 173.625 174.900 0.352 0.000 1.418 38 G CA -1.163 44.094 45.100 0.262 0.000 0.966 38 G HN -0.025 nan 8.290 nan 0.000 0.638 39 Q N -0.768 119.187 119.800 0.260 0.000 2.386 39 Q HA 0.391 4.731 4.340 0.000 0.000 0.282 39 Q C -0.179 175.971 176.000 0.250 0.000 1.050 39 Q CA 0.351 56.286 55.803 0.219 0.000 0.918 39 Q CB 0.328 29.163 28.738 0.162 0.000 1.266 39 Q HN 0.446 nan 8.270 nan 0.000 0.423 40 I N 4.833 125.492 120.570 0.149 0.000 2.433 40 I HA 0.077 4.247 4.170 0.000 0.000 0.292 40 I C 0.505 176.644 176.117 0.037 0.000 1.001 40 I CA -0.490 60.809 61.300 -0.001 0.000 1.119 40 I CB 1.562 39.543 38.000 -0.033 0.000 1.289 40 I HN 0.758 nan 8.210 nan 0.000 0.438 41 L N 3.338 124.560 121.223 -0.001 0.000 2.298 41 L HA 0.248 4.588 4.340 0.000 0.000 0.209 41 L C 0.104 176.969 176.870 -0.008 0.000 1.084 41 L CA 0.799 55.646 54.840 0.013 0.000 0.816 41 L CB 0.014 42.084 42.059 0.020 0.000 0.967 41 L HN 0.638 nan 8.230 nan 0.000 0.460 42 D N -1.681 118.700 120.400 -0.031 0.000 2.798 42 D HA 0.390 5.030 4.640 0.000 0.000 0.265 42 D C -1.591 174.688 176.300 -0.033 0.000 1.223 42 D CA -0.404 53.581 54.000 -0.024 0.000 0.743 42 D CB 1.590 42.380 40.800 -0.016 0.000 1.276 42 D HN -0.164 nan 8.370 nan 0.000 0.421 43 I N 1.575 122.142 120.570 -0.005 0.000 2.534 43 I HA 0.352 4.522 4.170 0.000 0.000 0.288 43 I C -1.022 175.119 176.117 0.040 0.000 1.077 43 I CA -0.840 60.466 61.300 0.010 0.000 1.051 43 I CB 1.758 39.773 38.000 0.026 0.000 1.234 43 I HN 0.142 nan 8.210 nan 0.000 0.425 44 L N 7.502 128.774 121.223 0.083 0.000 2.298 44 L HA 0.572 4.912 4.340 0.000 0.000 0.284 44 L C -0.270 176.679 176.870 0.130 0.000 1.013 44 L CA -0.620 54.268 54.840 0.079 0.000 0.824 44 L CB 1.587 43.664 42.059 0.030 0.000 1.221 44 L HN 0.225 nan 8.230 nan 0.000 0.418 45 V N 2.009 121.974 119.914 0.084 0.000 2.604 45 V HA 0.768 4.889 4.120 0.000 0.000 0.305 45 V C -0.311 175.820 176.094 0.062 0.000 1.043 45 V CA -0.486 61.864 62.300 0.084 0.000 0.888 45 V CB 2.177 34.037 31.823 0.063 0.000 0.995 45 V HN 0.768 nan 8.190 nan 0.000 0.429 46 S N 3.974 119.715 115.700 0.068 0.000 2.547 46 S HA 0.530 5.000 4.470 0.000 0.000 0.281 46 S C 0.136 174.762 174.600 0.042 0.000 1.118 46 S CA -0.753 57.476 58.200 0.048 0.000 0.947 46 S CB 1.675 64.906 63.200 0.051 0.000 1.053 46 S HN 0.688 nan 8.310 nan 0.000 0.482 47 R N 1.932 122.448 120.500 0.026 0.000 2.427 47 R HA 0.161 4.501 4.340 0.000 0.000 0.262 47 R C 0.765 177.076 176.300 0.019 0.000 0.943 47 R CA 0.027 56.138 56.100 0.017 0.000 1.081 47 R CB 0.166 30.469 30.300 0.005 0.000 1.166 47 R HN 0.788 nan 8.270 nan 0.000 0.534 48 S N 0.193 115.908 115.700 0.025 0.000 2.598 48 S HA -0.036 4.434 4.470 0.000 0.000 0.256 48 S C 1.393 176.009 174.600 0.028 0.000 1.350 48 S CA -0.597 57.617 58.200 0.024 0.000 0.984 48 S CB 0.799 64.014 63.200 0.025 0.000 0.930 48 S HN 0.137 nan 8.310 nan 0.000 0.577 49 L N 0.835 122.073 121.223 0.024 0.000 2.013 49 L HA -0.068 4.272 4.340 0.000 0.000 0.212 49 L C 2.488 179.381 176.870 0.037 0.000 1.073 49 L CA 2.110 56.966 54.840 0.026 0.000 0.753 49 L CB -0.973 41.099 42.059 0.021 0.000 0.890 49 L HN 0.936 nan 8.230 nan 0.000 0.432 50 K N -1.820 118.606 120.400 0.043 0.000 2.167 50 K HA -0.056 4.265 4.320 0.000 0.000 0.203 50 K C 1.480 178.132 176.600 0.086 0.000 1.052 50 K CA 0.952 57.275 56.287 0.059 0.000 0.956 50 K CB 0.101 32.633 32.500 0.054 0.000 0.735 50 K HN 0.267 nan 8.250 nan 0.000 0.451 51 M N 1.541 121.192 119.600 0.084 0.000 2.371 51 M HA 0.071 4.551 4.480 0.000 0.000 0.246 51 M C 0.091 176.444 176.300 0.088 0.000 1.103 51 M CA 0.059 55.429 55.300 0.117 0.000 1.010 51 M CB 0.161 32.836 32.600 0.124 0.000 1.457 51 M HN 0.069 nan 8.290 nan 0.000 0.486 52 R N 0.072 120.606 120.500 0.056 0.000 2.694 52 R HA 0.402 4.742 4.340 0.000 0.000 0.268 52 R C 0.911 177.225 176.300 0.024 0.000 1.061 52 R CA 0.986 57.106 56.100 0.033 0.000 1.133 52 R CB 0.046 30.358 30.300 0.021 0.000 1.020 52 R HN 0.312 nan 8.270 nan 0.000 0.475 53 G N 0.825 109.628 108.800 0.005 0.000 2.162 53 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 53 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 53 G C -0.337 174.533 174.900 -0.051 0.000 0.976 53 G CA 0.712 45.808 45.100 -0.007 0.000 0.655 53 G HN 0.672 nan 8.290 nan 0.000 0.533 54 Q N -0.888 118.868 119.800 -0.073 0.000 2.496 54 Q HA 0.874 5.214 4.340 0.000 0.000 0.286 54 Q C -0.188 175.698 176.000 -0.191 0.000 1.103 54 Q CA -0.131 55.526 55.803 -0.244 0.000 0.813 54 Q CB 2.395 30.989 28.738 -0.240 0.000 1.444 54 Q HN 1.253 nan 8.270 nan 0.000 0.443 55 A N 0.583 123.166 122.820 -0.395 0.000 2.604 55 A HA 0.752 5.072 4.320 0.000 0.000 0.295 55 A C -1.991 175.362 177.584 -0.385 0.000 1.067 55 A CA -0.586 51.343 52.037 -0.180 0.000 0.683 55 A CB 0.994 19.930 19.000 -0.106 0.000 1.281 55 A HN 0.500 nan 8.150 nan 0.000 0.407 56 F N 1.164 121.055 119.950 -0.098 0.000 2.403 56 F HA 0.501 5.028 4.527 0.000 0.000 0.355 56 F C 0.061 175.791 175.800 -0.116 0.000 1.119 56 F CA -0.678 57.284 58.000 -0.063 0.000 1.007 56 F CB 2.175 41.182 39.000 0.012 0.000 1.194 56 F HN 0.262 nan 8.300 nan 0.000 0.443 57 V N 5.596 125.455 119.914 -0.093 0.000 2.348 57 V HA 0.287 4.407 4.120 0.000 0.000 0.270 57 V C 0.294 176.270 176.094 -0.196 0.000 1.037 57 V CA -0.522 61.624 62.300 -0.257 0.000 0.872 57 V CB 0.846 32.336 31.823 -0.556 0.000 1.002 57 V HN 0.514 nan 8.190 nan 0.000 0.464 58 I N 6.091 126.564 120.570 -0.162 0.000 2.281 58 I HA 0.321 4.492 4.170 0.000 0.000 0.293 58 I C -0.228 175.831 176.117 -0.097 0.000 1.085 58 I CA 0.002 61.278 61.300 -0.040 0.000 1.257 58 I CB 0.160 38.170 38.000 0.017 0.000 1.430 58 I HN 0.378 nan 8.210 nan 0.000 0.489 59 F N 5.317 125.334 119.950 0.110 0.000 2.382 59 F HA 0.209 4.736 4.527 0.000 0.000 0.331 59 F C 1.627 177.553 175.800 0.210 0.000 1.121 59 F CA -0.197 57.881 58.000 0.130 0.000 1.183 59 F CB 0.888 39.947 39.000 0.097 0.000 1.207 59 F HN 0.403 nan 8.300 nan 0.000 0.555 60 K N 0.671 121.309 120.400 0.396 0.000 2.228 60 K HA 0.019 4.339 4.320 0.000 0.000 0.202 60 K C -0.334 176.516 176.600 0.416 0.000 1.051 60 K CA 1.102 57.583 56.287 0.324 0.000 0.960 60 K CB 0.208 32.831 32.500 0.206 0.000 0.743 60 K HN 0.655 nan 8.250 nan 0.000 0.458 61 E N 0.429 120.803 120.200 0.290 0.000 2.224 61 E HA 0.077 4.427 4.350 0.000 0.000 0.265 61 E C 0.723 177.243 176.600 -0.132 0.000 0.878 61 E CA -0.406 56.039 56.400 0.075 0.000 0.759 61 E CB 2.269 32.009 29.700 0.065 0.000 1.164 61 E HN -0.180 nan 8.360 nan 0.000 0.414 62 V N 2.151 121.789 119.914 -0.460 0.000 2.370 62 V HA -0.357 3.763 4.120 0.000 0.000 0.252 62 V C 2.330 178.322 176.094 -0.171 0.000 1.068 62 V CA 2.581 64.656 62.300 -0.375 0.000 1.061 62 V CB -0.903 30.670 31.823 -0.416 0.000 0.656 62 V HN 0.774 nan 8.190 nan 0.000 0.455 63 S N -0.176 115.446 115.700 -0.129 0.000 2.359 63 S HA -0.255 4.215 4.470 0.000 0.000 0.224 63 S C 2.054 176.579 174.600 -0.126 0.000 1.035 63 S CA 1.808 59.956 58.200 -0.086 0.000 1.018 63 S CB -0.751 62.419 63.200 -0.050 0.000 0.876 63 S HN 0.531 nan 8.310 nan 0.000 0.448 64 S N 2.572 118.170 115.700 -0.169 0.000 2.353 64 S HA -0.028 4.442 4.470 0.000 0.000 0.222 64 S C 2.400 176.563 174.600 -0.728 0.000 1.035 64 S CA 1.272 59.267 58.200 -0.342 0.000 1.025 64 S CB -1.031 61.994 63.200 -0.292 0.000 0.902 64 S HN 0.812 nan 8.310 nan 0.000 0.440 65 A N 1.098 123.531 122.820 -0.645 0.000 1.908 65 A HA -0.139 4.181 4.320 0.000 0.000 0.218 65 A C 2.341 179.755 177.584 -0.283 0.000 1.181 65 A CA 2.170 53.912 52.037 -0.491 0.000 0.627 65 A CB -1.390 17.638 19.000 0.046 0.000 0.818 65 A HN 0.501 nan 8.150 nan 0.000 0.445 66 T N 0.526 115.024 114.554 -0.093 0.000 2.708 66 T HA -0.151 4.199 4.350 0.000 0.000 0.266 66 T C 1.827 176.424 174.700 -0.171 0.000 1.037 66 T CA 1.763 63.850 62.100 -0.021 0.000 1.146 66 T CB -0.499 68.409 68.868 0.066 0.000 0.865 66 T HN 0.600 nan 8.240 nan 0.000 0.435 67 N N 1.529 120.117 118.700 -0.187 0.000 2.043 67 N HA -0.023 4.717 4.740 0.000 0.000 0.193 67 N C 2.113 177.350 175.510 -0.456 0.000 1.037 67 N CA 1.439 54.401 53.050 -0.145 0.000 0.851 67 N CB -0.658 37.874 38.487 0.075 0.000 1.027 67 N HN 0.402 nan 8.380 nan 0.000 0.422 68 A N 0.665 122.905 122.820 -0.968 0.000 1.892 68 A HA -0.153 4.167 4.320 0.000 0.000 0.218 68 A C 2.160 179.353 177.584 -0.651 0.000 1.188 68 A CA 1.370 52.490 52.037 -1.528 0.000 0.631 68 A CB -0.972 17.396 19.000 -1.053 0.000 0.822 68 A HN 0.291 nan 8.150 nan 0.000 0.447 69 L N -0.181 120.765 121.223 -0.462 0.000 2.012 69 L HA -0.161 4.179 4.340 0.000 0.000 0.210 69 L C 2.448 179.171 176.870 -0.245 0.000 1.073 69 L CA 2.179 56.810 54.840 -0.348 0.000 0.748 69 L CB -0.577 41.185 42.059 -0.496 0.000 0.891 69 L HN 0.379 nan 8.230 nan 0.000 0.431 70 R N -1.186 119.185 120.500 -0.216 0.000 2.115 70 R HA -0.045 4.295 4.340 0.000 0.000 0.230 70 R C 2.086 178.341 176.300 -0.074 0.000 1.111 70 R CA 1.342 57.371 56.100 -0.117 0.000 0.976 70 R CB -0.245 30.011 30.300 -0.075 0.000 0.870 70 R HN 0.464 nan 8.270 nan 0.000 0.445 71 S N 0.216 115.858 115.700 -0.096 0.000 2.412 71 S HA 0.063 4.533 4.470 0.000 0.000 0.223 71 S C 1.678 176.280 174.600 0.003 0.000 1.048 71 S CA 0.566 58.768 58.200 0.003 0.000 0.954 71 S CB 0.174 63.468 63.200 0.156 0.000 0.840 71 S HN 0.106 nan 8.310 nan 0.000 0.503 72 M N 1.520 121.073 119.600 -0.077 0.000 2.618 72 M HA 0.235 4.715 4.480 0.000 0.000 0.240 72 M C 0.671 177.005 176.300 0.057 0.000 1.123 72 M CA 0.244 55.514 55.300 -0.051 0.000 1.060 72 M CB -1.472 31.038 32.600 -0.149 0.000 1.535 72 M HN 0.257 nan 8.290 nan 0.000 0.507 73 Q N 1.310 121.121 119.800 0.018 0.000 2.283 73 Q HA 0.278 4.618 4.340 0.000 0.000 0.301 73 Q C 1.208 177.254 176.000 0.077 0.000 1.063 73 Q CA 1.741 57.561 55.803 0.028 0.000 0.952 73 Q CB 0.118 28.848 28.738 -0.014 0.000 1.166 73 Q HN 0.651 nan 8.270 nan 0.000 0.381 74 G N 3.424 112.274 108.800 0.083 0.000 2.212 74 G HA2 -0.353 3.608 3.960 0.000 0.000 0.266 74 G HA3 -0.353 3.608 3.960 0.000 0.000 0.266 74 G C -0.004 174.968 174.900 0.120 0.000 0.978 74 G CA 0.128 45.277 45.100 0.082 0.000 0.632 74 G HN 0.715 nan 8.290 nan 0.000 0.537 75 F N 2.970 122.925 119.950 0.009 0.000 2.608 75 F HA 0.472 4.999 4.527 0.000 0.000 0.380 75 F C -1.735 174.100 175.800 0.058 0.000 1.083 75 F CA -1.399 56.608 58.000 0.012 0.000 1.266 75 F CB 0.792 39.773 39.000 -0.032 0.000 1.076 75 F HN -0.046 nan 8.300 nan 0.000 0.574 76 P HA 0.106 nan 4.420 nan 0.000 0.276 76 P C -1.388 175.747 177.300 -0.274 0.000 1.264 76 P CA 0.328 63.192 63.100 -0.394 0.000 0.769 76 P CB 0.237 31.675 31.700 -0.436 0.000 0.840 77 F N 4.905 124.823 119.950 -0.053 0.000 2.562 77 F HA 0.334 4.861 4.527 0.000 0.000 0.319 77 F C -0.493 175.390 175.800 0.138 0.000 1.154 77 F CA -0.809 57.249 58.000 0.098 0.000 0.931 77 F CB 0.785 39.968 39.000 0.304 0.000 1.198 77 F HN 0.293 nan 8.300 nan 0.000 0.444 78 Y N 5.359 125.522 120.300 -0.227 0.000 3.305 78 Y HA -0.289 4.261 4.550 0.000 0.000 0.212 78 Y C 0.849 176.704 175.900 -0.075 0.000 1.248 78 Y CA 1.212 59.186 58.100 -0.210 0.000 1.359 78 Y CB -1.600 36.699 38.460 -0.269 0.000 1.407 78 Y HN 0.764 nan 8.280 nan 0.000 0.572 79 D N -2.213 118.202 120.400 0.024 0.000 3.079 79 D HA -0.219 4.422 4.640 0.000 0.000 0.214 79 D C 0.098 176.420 176.300 0.037 0.000 1.145 79 D CA 1.607 55.615 54.000 0.014 0.000 0.958 79 D CB -0.679 40.133 40.800 0.019 0.000 1.117 79 D HN 0.596 nan 8.370 nan 0.000 0.416 80 K N -0.201 120.249 120.400 0.084 0.000 2.426 80 K HA 0.514 4.834 4.320 0.000 0.000 0.251 80 K C -2.910 173.755 176.600 0.109 0.000 0.941 80 K CA -1.751 54.589 56.287 0.089 0.000 0.808 80 K CB 2.760 35.326 32.500 0.110 0.000 1.265 80 K HN -0.243 nan 8.250 nan 0.000 0.432 81 P HA 0.185 nan 4.420 nan 0.000 0.287 81 P C -0.583 176.784 177.300 0.112 0.000 1.294 81 P CA -0.160 62.987 63.100 0.078 0.000 0.776 81 P CB 0.523 32.247 31.700 0.041 0.000 0.889 82 M N 2.958 122.654 119.600 0.159 0.000 2.252 82 M HA 0.103 4.583 4.480 0.000 0.000 0.333 82 M C 0.821 177.164 176.300 0.071 0.000 1.111 82 M CA 0.750 56.127 55.300 0.127 0.000 1.140 82 M CB 0.330 33.017 32.600 0.144 0.000 1.538 82 M HN 0.212 nan 8.290 nan 0.000 0.448 83 R N 3.153 123.671 120.500 0.029 0.000 2.358 83 R HA 0.569 4.909 4.340 0.000 0.000 0.309 83 R C -1.609 174.680 176.300 -0.019 0.000 1.026 83 R CA -0.216 55.893 56.100 0.014 0.000 0.909 83 R CB 0.587 30.902 30.300 0.026 0.000 1.153 83 R HN 0.676 nan 8.270 nan 0.000 0.515 84 I N 3.269 123.820 120.570 -0.032 0.000 2.525 84 I HA 0.438 4.608 4.170 0.000 0.000 0.301 84 I C 0.002 176.068 176.117 -0.085 0.000 0.992 84 I CA -0.745 60.506 61.300 -0.081 0.000 1.162 84 I CB 1.993 39.925 38.000 -0.114 0.000 1.332 84 I HN 0.598 nan 8.210 nan 0.000 0.458 85 Q N 2.591 122.340 119.800 -0.085 0.000 2.707 85 Q HA 0.453 4.793 4.340 0.000 0.000 0.307 85 Q C -1.764 174.160 176.000 -0.127 0.000 0.934 85 Q CA -0.965 54.773 55.803 -0.108 0.000 0.753 85 Q CB 1.814 30.563 28.738 0.018 0.000 1.478 85 Q HN 0.334 nan 8.270 nan 0.000 0.458 86 Y N 0.612 120.920 120.300 0.012 0.000 2.301 86 Y HA 0.535 5.085 4.550 0.000 0.000 0.325 86 Y C 0.397 176.321 175.900 0.041 0.000 1.203 86 Y CA -0.419 57.695 58.100 0.023 0.000 1.255 86 Y CB 1.031 39.496 38.460 0.008 0.000 1.232 86 Y HN 0.675 nan 8.280 nan 0.000 0.501 87 A N 3.108 126.093 122.820 0.275 0.000 2.407 87 A HA 0.174 4.494 4.320 0.000 0.000 0.248 87 A C 1.209 178.883 177.584 0.150 0.000 1.082 87 A CA -0.395 51.778 52.037 0.227 0.000 0.785 87 A CB 0.336 19.545 19.000 0.348 0.000 1.020 87 A HN 0.989 nan 8.150 nan 0.000 0.489 88 K N -0.249 120.205 120.400 0.089 0.000 2.057 88 K HA -0.060 4.260 4.320 0.000 0.000 0.207 88 K C 0.699 177.331 176.600 0.053 0.000 1.049 88 K CA 1.835 58.150 56.287 0.046 0.000 0.931 88 K CB -0.179 32.325 32.500 0.008 0.000 0.714 88 K HN 0.928 nan 8.250 nan 0.000 0.440 89 T N -1.078 113.521 114.554 0.074 0.000 2.916 89 T HA 0.281 4.631 4.350 0.000 0.000 0.292 89 T C -0.718 174.022 174.700 0.068 0.000 1.055 89 T CA -1.253 60.878 62.100 0.051 0.000 1.009 89 T CB 1.882 70.765 68.868 0.026 0.000 1.118 89 T HN -0.189 nan 8.240 nan 0.000 0.497 90 D N 1.436 121.864 120.400 0.046 0.000 2.400 90 D HA 0.364 5.004 4.640 0.000 0.000 0.238 90 D C 0.092 176.406 176.300 0.023 0.000 1.157 90 D CA 0.214 54.242 54.000 0.047 0.000 0.889 90 D CB 0.476 41.286 40.800 0.018 0.000 1.199 90 D HN 0.528 nan 8.370 nan 0.000 0.436 91 S N 0.819 116.533 115.700 0.022 0.000 2.585 91 S HA 0.091 4.561 4.470 0.000 0.000 0.277 91 S C 0.643 175.223 174.600 -0.034 0.000 1.241 91 S CA -0.829 57.362 58.200 -0.015 0.000 1.041 91 S CB 1.278 64.481 63.200 0.005 0.000 0.987 91 S HN 0.309 nan 8.310 nan 0.000 0.512 92 D N 2.207 122.579 120.400 -0.048 0.000 2.157 92 D HA -0.173 4.467 4.640 0.000 0.000 0.191 92 D C 2.006 178.280 176.300 -0.044 0.000 1.004 92 D CA 1.234 55.207 54.000 -0.044 0.000 0.854 92 D CB -0.313 40.459 40.800 -0.046 0.000 0.936 92 D HN 0.536 nan 8.370 nan 0.000 0.446 93 I N 0.020 120.565 120.570 -0.042 0.000 2.315 93 I HA -0.223 3.947 4.170 0.000 0.000 0.251 93 I C 2.189 178.271 176.117 -0.058 0.000 1.125 93 I CA 0.973 62.248 61.300 -0.040 0.000 1.392 93 I CB -1.174 36.808 38.000 -0.031 0.000 1.065 93 I HN 0.047 nan 8.210 nan 0.000 0.424 94 I N 1.380 121.906 120.570 -0.074 0.000 2.400 94 I HA -0.042 4.128 4.170 0.000 0.000 0.248 94 I C 2.870 178.924 176.117 -0.105 0.000 1.109 94 I CA 1.221 62.441 61.300 -0.134 0.000 1.425 94 I CB -1.237 36.661 38.000 -0.170 0.000 1.094 94 I HN 0.162 nan 8.210 nan 0.000 0.425 95 A N 1.408 124.188 122.820 -0.066 0.000 1.865 95 A HA -0.245 4.075 4.320 0.000 0.000 0.217 95 A C 2.169 179.726 177.584 -0.044 0.000 1.191 95 A CA 1.753 53.761 52.037 -0.048 0.000 0.623 95 A CB -0.741 18.238 19.000 -0.035 0.000 0.826 95 A HN 0.366 nan 8.150 nan 0.000 0.444 96 K N -1.274 119.101 120.400 -0.041 0.000 2.520 96 K HA -0.167 4.153 4.320 0.000 0.000 0.198 96 K C 1.469 178.049 176.600 -0.033 0.000 1.045 96 K CA 1.466 57.733 56.287 -0.033 0.000 0.934 96 K CB -0.307 32.175 32.500 -0.030 0.000 0.766 96 K HN 0.624 nan 8.250 nan 0.000 0.483 97 M N -0.204 119.368 119.600 -0.046 0.000 3.204 97 M HA 0.078 4.558 4.480 0.000 0.000 0.189 97 M C 1.187 177.464 176.300 -0.039 0.000 1.723 97 M CA 0.192 55.467 55.300 -0.041 0.000 1.510 97 M CB -0.071 32.497 32.600 -0.054 0.000 0.954 97 M HN -0.109 nan 8.290 nan 0.000 0.583 98 K N 0.000 120.364 120.400 -0.059 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 98 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543