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 1sqq_1_F DATA FIRST_RESID 6 DATA SEQUENCE VSASSRWLEG IRKWYYNAAG FNKLGLMRDD TIHENDDVKE AIRRLPENLY DATA SEQUENCE DDRVFRIKRA LDLSMRQQIL PKEQWTKYEE DKSYLEPYLK EVIRERKERE DATA SEQUENCE EWAKK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.115 176.094 0.035 0.000 1.182 6 V CA 0.000 62.317 62.300 0.029 0.000 1.235 6 V CB 0.000 31.837 31.823 0.023 0.000 1.184 7 S N -0.168 115.554 115.700 0.036 0.000 2.590 7 S HA 0.680 5.150 4.470 0.000 0.000 0.282 7 S C 1.420 176.046 174.600 0.042 0.000 1.136 7 S CA 0.395 58.614 58.200 0.033 0.000 1.030 7 S CB 1.372 64.588 63.200 0.027 0.000 1.195 7 S HN 0.654 nan 8.310 nan 0.000 0.506 8 A N 0.379 123.220 122.820 0.035 0.000 2.178 8 A HA 0.004 4.324 4.320 0.000 0.000 0.218 8 A C 1.952 179.574 177.584 0.062 0.000 1.157 8 A CA 1.638 53.696 52.037 0.036 0.000 0.689 8 A CB -0.628 18.377 19.000 0.009 0.000 0.787 8 A HN 0.499 nan 8.150 nan 0.000 0.465 9 S N -0.708 115.037 115.700 0.075 0.000 2.441 9 S HA -0.015 4.455 4.470 0.000 0.000 0.224 9 S C 1.996 176.681 174.600 0.142 0.000 1.043 9 S CA 0.851 59.119 58.200 0.113 0.000 0.948 9 S CB 0.029 63.279 63.200 0.084 0.000 0.810 9 S HN 0.585 nan 8.310 nan 0.000 0.504 10 S N 2.009 117.771 115.700 0.103 0.000 2.507 10 S HA -0.079 4.391 4.470 0.000 0.000 0.235 10 S C 1.713 176.384 174.600 0.119 0.000 0.988 10 S CA 0.674 58.932 58.200 0.096 0.000 0.944 10 S CB -0.128 63.114 63.200 0.070 0.000 0.762 10 S HN 0.606 nan 8.310 nan 0.000 0.526 11 R N -0.595 119.990 120.500 0.143 0.000 2.300 11 R HA 0.190 4.530 4.340 0.000 0.000 0.199 11 R C 1.874 178.348 176.300 0.290 0.000 0.920 11 R CA -0.044 56.159 56.100 0.171 0.000 1.046 11 R CB -0.441 29.937 30.300 0.129 0.000 0.984 11 R HN 0.480 nan 8.270 nan 0.000 0.493 12 W N 1.018 122.328 121.300 0.015 0.000 2.407 12 W HA -0.082 4.578 4.660 0.000 0.000 0.305 12 W C 1.486 178.014 176.519 0.015 0.000 1.196 12 W CA 0.166 57.516 57.345 0.008 0.000 1.311 12 W CB 0.052 29.510 29.460 -0.004 0.000 1.135 12 W HN 0.182 nan 8.180 nan 0.000 0.514 13 L N 1.710 122.985 121.223 0.087 0.000 2.043 13 L HA -0.271 4.069 4.340 0.000 0.000 0.212 13 L C 2.129 178.988 176.870 -0.019 0.000 1.075 13 L CA 2.238 57.057 54.840 -0.036 0.000 0.752 13 L CB -0.955 41.112 42.059 0.013 0.000 0.891 13 L HN -0.122 nan 8.230 nan 0.000 0.432 14 E N -0.665 119.573 120.200 0.062 0.000 2.153 14 E HA -0.107 4.243 4.350 0.000 0.000 0.194 14 E C 2.092 178.697 176.600 0.009 0.000 0.988 14 E CA 1.156 57.603 56.400 0.078 0.000 0.811 14 E CB -0.616 29.167 29.700 0.138 0.000 0.746 14 E HN 0.576 nan 8.360 nan 0.000 0.466 15 G N 0.301 109.138 108.800 0.062 0.000 2.403 15 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 15 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 15 G C 1.419 176.232 174.900 -0.145 0.000 1.154 15 G CA 0.458 45.602 45.100 0.073 0.000 0.784 15 G HN 0.147 nan 8.290 nan 0.000 0.538 16 I N 0.734 121.083 120.570 -0.367 0.000 2.193 16 I HA -0.028 4.142 4.170 0.000 0.000 0.240 16 I C 2.765 178.891 176.117 0.015 0.000 1.084 16 I CA 0.842 61.949 61.300 -0.322 0.000 1.365 16 I CB -1.155 36.538 38.000 -0.512 0.000 1.064 16 I HN 0.138 nan 8.210 nan 0.000 0.410 17 R N 0.737 121.212 120.500 -0.043 0.000 2.162 17 R HA -0.273 4.067 4.340 0.000 0.000 0.245 17 R C 2.336 178.528 176.300 -0.180 0.000 1.129 17 R CA 2.234 58.327 56.100 -0.012 0.000 0.940 17 R CB -0.420 29.901 30.300 0.036 0.000 0.875 17 R HN 0.291 nan 8.270 nan 0.000 0.437 18 K N -0.434 119.665 120.400 -0.502 0.000 2.147 18 K HA -0.206 4.114 4.320 0.000 0.000 0.205 18 K C 1.931 178.420 176.600 -0.184 0.000 1.049 18 K CA 1.479 57.307 56.287 -0.764 0.000 0.936 18 K CB -0.158 31.929 32.500 -0.689 0.000 0.722 18 K HN 0.293 nan 8.250 nan 0.000 0.446 19 W N 0.457 121.657 121.300 -0.168 0.000 2.379 19 W HA -0.251 4.409 4.660 0.000 0.000 0.307 19 W C 1.932 178.429 176.519 -0.036 0.000 1.200 19 W CA 1.609 58.909 57.345 -0.075 0.000 1.297 19 W CB -0.634 28.773 29.460 -0.088 0.000 1.140 19 W HN 0.139 nan 8.180 nan 0.000 0.507 20 Y N -0.297 119.828 120.300 -0.291 0.000 2.163 20 Y HA -0.290 4.260 4.550 0.000 0.000 0.288 20 Y C 2.550 178.189 175.900 -0.435 0.000 1.136 20 Y CA 2.445 60.210 58.100 -0.560 0.000 1.147 20 Y CB -1.485 36.911 38.460 -0.107 0.000 0.987 20 Y HN 0.127 nan 8.280 nan 0.000 0.509 21 Y N 1.348 121.526 120.300 -0.203 0.000 2.062 21 Y HA -0.452 4.098 4.550 0.000 0.000 0.273 21 Y C 2.208 177.781 175.900 -0.544 0.000 1.206 21 Y CA 2.639 60.564 58.100 -0.292 0.000 1.125 21 Y CB -0.905 37.534 38.460 -0.035 0.000 0.951 21 Y HN 0.291 nan 8.280 nan 0.000 0.501 22 N N -0.642 117.876 118.700 -0.304 0.000 2.270 22 N HA -0.092 4.648 4.740 0.000 0.000 0.181 22 N C 1.801 176.969 175.510 -0.570 0.000 1.016 22 N CA 1.013 53.859 53.050 -0.341 0.000 0.870 22 N CB -0.331 38.083 38.487 -0.121 0.000 0.979 22 N HN 0.509 nan 8.380 nan 0.000 0.431 23 A N 0.638 122.968 122.820 -0.816 0.000 1.872 23 A HA 0.083 4.403 4.320 0.000 0.000 0.214 23 A C 2.278 179.395 177.584 -0.779 0.000 1.187 23 A CA 1.512 53.040 52.037 -0.848 0.000 0.614 23 A CB -1.070 17.190 19.000 -1.235 0.000 0.826 23 A HN 0.299 nan 8.150 nan 0.000 0.442 24 A N -1.234 120.997 122.820 -0.981 0.000 1.903 24 A HA 0.152 4.473 4.320 0.000 0.000 0.219 24 A C 2.334 179.490 177.584 -0.714 0.000 1.191 24 A CA 2.302 53.836 52.037 -0.839 0.000 0.638 24 A CB -1.449 17.001 19.000 -0.917 0.000 0.823 24 A HN 2.098 nan 8.150 nan 0.000 0.451 25 G N -1.881 106.382 108.800 -0.895 0.000 2.160 25 G HA2 -0.354 3.606 3.960 0.000 0.000 0.251 25 G HA3 -0.354 3.606 3.960 0.000 0.000 0.251 25 G C 0.547 175.110 174.900 -0.562 0.000 1.008 25 G CA 0.821 45.496 45.100 -0.708 0.000 0.724 25 G HN 1.259 nan 8.290 nan 0.000 0.514 26 F N 0.833 120.532 119.950 -0.418 0.000 2.293 26 F HA -0.003 4.524 4.527 0.000 0.000 0.300 26 F C 2.119 177.742 175.800 -0.294 0.000 1.086 26 F CA 0.850 58.659 58.000 -0.318 0.000 1.375 26 F CB -0.620 38.232 39.000 -0.246 0.000 1.045 26 F HN 0.243 nan 8.300 nan 0.000 0.516 27 N N 1.959 120.452 118.700 -0.346 0.000 2.244 27 N HA -0.195 4.545 4.740 0.000 0.000 0.183 27 N C 1.315 176.656 175.510 -0.283 0.000 1.016 27 N CA 1.231 54.189 53.050 -0.154 0.000 0.866 27 N CB -0.666 37.761 38.487 -0.099 0.000 0.980 27 N HN 0.399 nan 8.380 nan 0.000 0.430 28 K N 0.222 120.205 120.400 -0.694 0.000 2.281 28 K HA 0.028 4.348 4.320 0.000 0.000 0.203 28 K C 0.730 177.020 176.600 -0.517 0.000 1.046 28 K CA 0.851 56.445 56.287 -1.155 0.000 0.938 28 K CB -0.106 31.699 32.500 -1.158 0.000 0.737 28 K HN 0.270 nan 8.250 nan 0.000 0.458 29 L N -0.455 120.606 121.223 -0.270 0.000 3.094 29 L HA 0.301 4.641 4.340 0.000 0.000 0.254 29 L C 0.776 177.616 176.870 -0.049 0.000 1.298 29 L CA -0.246 54.518 54.840 -0.125 0.000 1.050 29 L CB 0.671 42.662 42.059 -0.113 0.000 1.420 29 L HN 0.202 nan 8.230 nan 0.000 0.548 30 G N 0.312 109.114 108.800 0.004 0.000 2.175 30 G HA2 -0.302 3.658 3.960 0.000 0.000 0.265 30 G HA3 -0.302 3.658 3.960 0.000 0.000 0.265 30 G C 0.271 175.220 174.900 0.081 0.000 0.979 30 G CA 0.215 45.355 45.100 0.067 0.000 0.663 30 G HN 0.325 nan 8.290 nan 0.000 0.533 31 L N -0.015 121.263 121.223 0.092 0.000 2.350 31 L HA 0.575 4.915 4.340 0.000 0.000 0.275 31 L C 1.183 178.175 176.870 0.204 0.000 1.099 31 L CA -0.627 54.273 54.840 0.100 0.000 0.808 31 L CB 1.117 43.208 42.059 0.053 0.000 1.149 31 L HN 0.171 nan 8.230 nan 0.000 0.442 32 M N 1.923 121.619 119.600 0.160 0.000 2.291 32 M HA 0.250 4.730 4.480 0.000 0.000 0.324 32 M C 1.393 177.671 176.300 -0.037 0.000 1.148 32 M CA -0.119 55.303 55.300 0.203 0.000 1.104 32 M CB 1.179 33.944 32.600 0.275 0.000 1.483 32 M HN 0.493 nan 8.290 nan 0.000 0.467 33 R N 0.840 121.335 120.500 -0.009 0.000 2.113 33 R HA -0.205 4.135 4.340 0.000 0.000 0.244 33 R C 0.820 176.893 176.300 -0.380 0.000 1.142 33 R CA 2.177 58.063 56.100 -0.357 0.000 0.953 33 R CB -0.222 30.113 30.300 0.059 0.000 0.860 33 R HN 0.731 nan 8.270 nan 0.000 0.438 34 D N 0.455 120.691 120.400 -0.272 0.000 2.224 34 D HA -0.104 4.536 4.640 0.000 0.000 0.205 34 D C 1.285 177.450 176.300 -0.226 0.000 0.965 34 D CA 0.861 54.654 54.000 -0.345 0.000 0.852 34 D CB -0.361 40.016 40.800 -0.705 0.000 0.947 34 D HN 0.258 nan 8.370 nan 0.000 0.494 35 D N -0.271 120.072 120.400 -0.096 0.000 2.239 35 D HA -0.152 4.488 4.640 0.000 0.000 0.202 35 D C 2.080 178.290 176.300 -0.150 0.000 0.993 35 D CA 1.646 55.613 54.000 -0.056 0.000 0.874 35 D CB -0.484 40.297 40.800 -0.031 0.000 0.922 35 D HN 0.373 nan 8.370 nan 0.000 0.464 36 T N -2.166 112.223 114.554 -0.275 0.000 3.044 36 T HA 0.045 4.395 4.350 0.000 0.000 0.250 36 T C 1.011 175.608 174.700 -0.172 0.000 1.081 36 T CA -0.540 61.392 62.100 -0.281 0.000 1.040 36 T CB 0.079 68.630 68.868 -0.529 0.000 0.962 36 T HN -0.064 nan 8.240 nan 0.000 0.506 37 I N 3.745 124.225 120.570 -0.150 0.000 2.906 37 I HA -0.057 4.113 4.170 0.000 0.000 0.301 37 I C 0.752 176.871 176.117 0.004 0.000 1.221 37 I CA 0.008 61.267 61.300 -0.067 0.000 1.435 37 I CB -0.456 37.494 38.000 -0.083 0.000 1.345 37 I HN 0.508 nan 8.210 nan 0.000 0.558 38 H N 7.462 126.494 119.070 -0.064 0.000 3.157 38 H HA -0.033 4.523 4.556 0.000 0.000 0.299 38 H C -0.064 175.243 175.328 -0.034 0.000 0.961 38 H CA 0.093 56.114 56.048 -0.043 0.000 1.428 38 H CB 0.348 30.091 29.762 -0.031 0.000 1.459 38 H HN 0.536 nan 8.280 nan 0.000 0.566 39 E N 4.778 124.783 120.200 -0.325 0.000 1.865 39 E HA -0.036 4.314 4.350 0.000 0.000 0.269 39 E C 0.024 176.330 176.600 -0.490 0.000 1.177 39 E CA -0.436 55.786 56.400 -0.297 0.000 0.932 39 E CB 0.142 29.744 29.700 -0.162 0.000 1.066 39 E HN 0.625 nan 8.360 nan 0.000 0.405 40 N N 1.420 119.895 118.700 -0.375 0.000 2.495 40 N HA 0.044 4.784 4.740 0.000 0.000 0.294 40 N C 0.508 175.945 175.510 -0.120 0.000 1.276 40 N CA -0.377 52.529 53.050 -0.241 0.000 0.973 40 N CB 0.464 38.870 38.487 -0.136 0.000 1.143 40 N HN -0.051 nan 8.380 nan 0.000 0.589 41 D N -0.886 119.472 120.400 -0.070 0.000 2.092 41 D HA -0.141 4.499 4.640 0.000 0.000 0.193 41 D C 0.990 177.274 176.300 -0.028 0.000 0.994 41 D CA 1.371 55.347 54.000 -0.040 0.000 0.828 41 D CB -0.423 40.364 40.800 -0.022 0.000 0.963 41 D HN 0.542 nan 8.370 nan 0.000 0.450 42 D N -0.006 120.382 120.400 -0.020 0.000 2.117 42 D HA -0.107 4.533 4.640 0.000 0.000 0.197 42 D C 2.306 178.602 176.300 -0.006 0.000 0.987 42 D CA 0.528 54.525 54.000 -0.005 0.000 0.829 42 D CB -0.409 40.392 40.800 0.003 0.000 0.961 42 D HN 0.133 nan 8.370 nan 0.000 0.460 43 V N 1.180 121.078 119.914 -0.026 0.000 2.295 43 V HA -0.242 3.878 4.120 0.000 0.000 0.246 43 V C 2.421 178.503 176.094 -0.021 0.000 1.049 43 V CA 1.549 63.831 62.300 -0.029 0.000 1.024 43 V CB -0.472 31.314 31.823 -0.062 0.000 0.648 43 V HN 0.116 nan 8.190 nan 0.000 0.447 44 K N -0.098 120.282 120.400 -0.034 0.000 2.089 44 K HA -0.294 4.026 4.320 0.000 0.000 0.210 44 K C 2.227 178.826 176.600 -0.002 0.000 1.048 44 K CA 2.107 58.383 56.287 -0.018 0.000 0.926 44 K CB -0.211 32.272 32.500 -0.029 0.000 0.714 44 K HN 0.420 nan 8.250 nan 0.000 0.448 45 E N 0.584 120.783 120.200 -0.001 0.000 2.072 45 E HA -0.133 4.217 4.350 0.000 0.000 0.191 45 E C 1.708 178.315 176.600 0.012 0.000 0.985 45 E CA 1.474 57.877 56.400 0.006 0.000 0.801 45 E CB -0.153 29.553 29.700 0.011 0.000 0.750 45 E HN 0.305 nan 8.360 nan 0.000 0.452 46 A N 1.038 123.872 122.820 0.024 0.000 1.877 46 A HA -0.146 4.174 4.320 0.000 0.000 0.216 46 A C 2.117 179.681 177.584 -0.034 0.000 1.186 46 A CA 1.634 53.691 52.037 0.033 0.000 0.620 46 A CB -0.713 18.332 19.000 0.076 0.000 0.822 46 A HN 0.358 nan 8.150 nan 0.000 0.443 47 I N -0.226 120.350 120.570 0.010 0.000 2.194 47 I HA -0.266 3.904 4.170 0.000 0.000 0.246 47 I C 2.478 178.624 176.117 0.047 0.000 1.093 47 I CA 1.939 63.274 61.300 0.057 0.000 1.355 47 I CB -1.459 36.601 38.000 0.099 0.000 1.046 47 I HN 0.426 nan 8.210 nan 0.000 0.413 48 R N 1.235 121.737 120.500 0.004 0.000 2.096 48 R HA -0.114 4.226 4.340 0.000 0.000 0.235 48 R C 2.274 178.523 176.300 -0.084 0.000 1.127 48 R CA 1.222 57.299 56.100 -0.039 0.000 0.968 48 R CB -0.033 30.250 30.300 -0.029 0.000 0.861 48 R HN 0.355 nan 8.270 nan 0.000 0.440 49 R N 0.112 120.552 120.500 -0.101 0.000 2.323 49 R HA 0.111 4.451 4.340 0.000 0.000 0.198 49 R C 0.264 176.369 176.300 -0.325 0.000 0.988 49 R CA 0.015 56.036 56.100 -0.132 0.000 1.041 49 R CB 0.038 30.334 30.300 -0.008 0.000 0.926 49 R HN 0.167 nan 8.270 nan 0.000 0.476 50 L N 2.996 124.010 121.223 -0.349 0.000 2.397 50 L HA 0.196 4.536 4.340 0.000 0.000 0.271 50 L C -1.759 175.010 176.870 -0.168 0.000 1.148 50 L CA -1.939 52.664 54.840 -0.394 0.000 0.825 50 L CB 0.361 42.324 42.059 -0.160 0.000 1.117 50 L HN -0.109 nan 8.230 nan 0.000 0.456 51 P HA 0.080 nan 4.420 nan 0.000 0.277 51 P C 0.097 177.394 177.300 -0.005 0.000 1.271 51 P CA -0.448 62.634 63.100 -0.029 0.000 0.795 51 P CB 0.978 32.693 31.700 0.025 0.000 1.101 52 E N 1.208 121.403 120.200 -0.008 0.000 2.047 52 E HA -0.242 4.108 4.350 0.000 0.000 0.191 52 E C 1.740 178.370 176.600 0.050 0.000 0.987 52 E CA 2.173 58.574 56.400 0.002 0.000 0.799 52 E CB -0.919 28.769 29.700 -0.020 0.000 0.752 52 E HN 0.614 nan 8.360 nan 0.000 0.449 53 N N -0.099 118.615 118.700 0.023 0.000 2.060 53 N HA -0.241 4.499 4.740 0.000 0.000 0.195 53 N C 1.886 177.391 175.510 -0.008 0.000 1.028 53 N CA 2.034 55.091 53.050 0.011 0.000 0.861 53 N CB -0.524 37.965 38.487 0.004 0.000 1.029 53 N HN 0.229 nan 8.380 nan 0.000 0.428 54 L N -1.555 119.653 121.223 -0.024 0.000 2.072 54 L HA -0.075 4.265 4.340 0.000 0.000 0.205 54 L C 2.505 179.300 176.870 -0.126 0.000 1.079 54 L CA 0.983 55.749 54.840 -0.124 0.000 0.752 54 L CB -0.717 41.262 42.059 -0.133 0.000 0.906 54 L HN 0.228 nan 8.230 nan 0.000 0.436 55 Y N 1.523 121.743 120.300 -0.132 0.000 2.097 55 Y HA -0.330 4.220 4.550 0.000 0.000 0.282 55 Y C 2.338 178.201 175.900 -0.062 0.000 1.152 55 Y CA 1.963 60.008 58.100 -0.092 0.000 1.136 55 Y CB -0.169 38.249 38.460 -0.070 0.000 0.975 55 Y HN 0.198 nan 8.280 nan 0.000 0.498 56 D N 0.257 120.766 120.400 0.181 0.000 2.158 56 D HA -0.193 4.447 4.640 0.000 0.000 0.197 56 D C 1.657 177.963 176.300 0.010 0.000 0.995 56 D CA 1.759 55.815 54.000 0.093 0.000 0.846 56 D CB -0.368 40.489 40.800 0.095 0.000 0.941 56 D HN 0.505 nan 8.370 nan 0.000 0.456 57 D N -0.033 120.347 120.400 -0.033 0.000 2.120 57 D HA -0.072 4.568 4.640 0.000 0.000 0.202 57 D C 2.010 178.269 176.300 -0.069 0.000 0.972 57 D CA 0.366 54.353 54.000 -0.022 0.000 0.837 57 D CB -0.312 40.442 40.800 -0.077 0.000 0.989 57 D HN 0.131 nan 8.370 nan 0.000 0.469 58 R N 0.840 121.211 120.500 -0.215 0.000 2.159 58 R HA -0.220 4.120 4.340 0.000 0.000 0.249 58 R C 2.292 178.477 176.300 -0.192 0.000 1.136 58 R CA 2.317 58.285 56.100 -0.221 0.000 0.951 58 R CB -0.543 29.601 30.300 -0.261 0.000 0.876 58 R HN 0.237 nan 8.270 nan 0.000 0.440 59 V N -0.598 119.158 119.914 -0.263 0.000 2.515 59 V HA -0.163 3.957 4.120 0.000 0.000 0.250 59 V C 1.874 177.931 176.094 -0.062 0.000 1.058 59 V CA 2.024 64.200 62.300 -0.207 0.000 1.064 59 V CB -0.635 31.021 31.823 -0.278 0.000 0.675 59 V HN 0.427 nan 8.190 nan 0.000 0.461 60 F N 1.088 120.970 119.950 -0.114 0.000 2.206 60 F HA 0.029 4.556 4.527 0.000 0.000 0.298 60 F C 2.596 178.365 175.800 -0.052 0.000 1.090 60 F CA 1.834 59.794 58.000 -0.066 0.000 1.323 60 F CB -0.147 38.824 39.000 -0.048 0.000 1.028 60 F HN 0.030 nan 8.300 nan 0.000 0.492 61 R N 0.389 120.770 120.500 -0.199 0.000 2.083 61 R HA -0.184 4.156 4.340 0.000 0.000 0.237 61 R C 2.196 178.341 176.300 -0.258 0.000 1.137 61 R CA 2.222 58.184 56.100 -0.230 0.000 0.951 61 R CB -0.570 29.687 30.300 -0.071 0.000 0.851 61 R HN 0.365 nan 8.270 nan 0.000 0.434 62 I N 0.389 120.844 120.570 -0.193 0.000 2.493 62 I HA -0.236 3.934 4.170 0.000 0.000 0.254 62 I C 2.432 178.438 176.117 -0.186 0.000 1.160 62 I CA 1.039 62.244 61.300 -0.159 0.000 1.445 62 I CB -0.126 37.801 38.000 -0.122 0.000 1.086 62 I HN 0.138 nan 8.210 nan 0.000 0.433 63 K N 0.846 121.102 120.400 -0.240 0.000 2.025 63 K HA -0.150 4.170 4.320 0.000 0.000 0.207 63 K C 2.380 178.803 176.600 -0.294 0.000 1.049 63 K CA 1.048 57.201 56.287 -0.223 0.000 0.933 63 K CB -0.017 32.391 32.500 -0.153 0.000 0.714 63 K HN 0.092 nan 8.250 nan 0.000 0.438 64 R N -0.089 120.093 120.500 -0.530 0.000 2.113 64 R HA -0.190 4.150 4.340 0.000 0.000 0.244 64 R C 2.134 178.302 176.300 -0.220 0.000 1.142 64 R CA 1.862 57.702 56.100 -0.434 0.000 0.953 64 R CB -0.309 29.671 30.300 -0.534 0.000 0.860 64 R HN 0.269 nan 8.270 nan 0.000 0.438 65 A N 0.368 123.073 122.820 -0.192 0.000 1.930 65 A HA -0.023 4.297 4.320 0.000 0.000 0.215 65 A C 2.199 179.722 177.584 -0.102 0.000 1.176 65 A CA 0.587 52.549 52.037 -0.125 0.000 0.632 65 A CB -0.298 18.637 19.000 -0.109 0.000 0.819 65 A HN 0.236 nan 8.150 nan 0.000 0.445 66 L N -0.298 120.862 121.223 -0.104 0.000 2.131 66 L HA -0.203 4.137 4.340 0.000 0.000 0.210 66 L C 2.285 179.115 176.870 -0.067 0.000 1.092 66 L CA 1.784 56.577 54.840 -0.078 0.000 0.759 66 L CB -0.496 41.520 42.059 -0.072 0.000 0.903 66 L HN 0.565 nan 8.230 nan 0.000 0.435 67 D N 0.085 120.438 120.400 -0.078 0.000 2.097 67 D HA -0.179 4.461 4.640 0.000 0.000 0.197 67 D C 2.226 178.498 176.300 -0.046 0.000 0.984 67 D CA 1.164 55.130 54.000 -0.056 0.000 0.826 67 D CB 0.062 40.827 40.800 -0.058 0.000 0.973 67 D HN 0.155 nan 8.370 nan 0.000 0.460 68 L N 0.107 121.296 121.223 -0.056 0.000 1.961 68 L HA -0.175 4.165 4.340 0.000 0.000 0.210 68 L C 2.662 179.505 176.870 -0.045 0.000 1.072 68 L CA 1.437 56.250 54.840 -0.045 0.000 0.749 68 L CB -1.101 40.927 42.059 -0.052 0.000 0.889 68 L HN 0.089 nan 8.230 nan 0.000 0.432 69 S N -0.358 115.308 115.700 -0.057 0.000 2.409 69 S HA -0.352 4.118 4.470 0.000 0.000 0.237 69 S C 2.019 176.594 174.600 -0.042 0.000 1.060 69 S CA 2.273 60.441 58.200 -0.054 0.000 1.052 69 S CB -0.338 62.828 63.200 -0.058 0.000 0.871 69 S HN 0.408 nan 8.310 nan 0.000 0.465 70 M N 1.726 121.304 119.600 -0.037 0.000 2.064 70 M HA -0.084 4.396 4.480 0.000 0.000 0.260 70 M C 1.913 178.200 176.300 -0.022 0.000 1.073 70 M CA 1.811 57.094 55.300 -0.028 0.000 1.124 70 M CB -0.377 32.209 32.600 -0.024 0.000 1.326 70 M HN 0.380 nan 8.290 nan 0.000 0.410 71 R N 0.960 121.448 120.500 -0.020 0.000 2.404 71 R HA 0.061 4.401 4.340 0.000 0.000 0.236 71 R C -0.168 176.123 176.300 -0.014 0.000 1.044 71 R CA 0.172 56.264 56.100 -0.013 0.000 1.133 71 R CB -0.873 29.423 30.300 -0.007 0.000 1.142 71 R HN 0.601 nan 8.270 nan 0.000 0.512 72 Q N 0.936 120.723 119.800 -0.022 0.000 2.385 72 Q HA -0.202 4.138 4.340 0.000 0.000 0.311 72 Q C -0.547 175.438 176.000 -0.024 0.000 1.259 72 Q CA 1.018 56.805 55.803 -0.027 0.000 0.921 72 Q CB -0.460 28.263 28.738 -0.026 0.000 1.209 72 Q HN 0.548 nan 8.270 nan 0.000 0.473 73 Q N -0.569 119.217 119.800 -0.022 0.000 2.286 73 Q HA 0.708 5.048 4.340 0.000 0.000 0.250 73 Q C -0.459 175.527 176.000 -0.024 0.000 1.021 73 Q CA -0.791 55.006 55.803 -0.011 0.000 0.930 73 Q CB 1.608 30.349 28.738 0.005 0.000 1.266 73 Q HN 0.254 nan 8.270 nan 0.000 0.491 74 I N -0.140 120.434 120.570 0.007 0.000 2.934 74 I HA 0.303 4.473 4.170 0.000 0.000 0.306 74 I C -0.776 175.405 176.117 0.108 0.000 1.110 74 I CA -0.643 60.661 61.300 0.007 0.000 1.019 74 I CB 1.952 39.947 38.000 -0.009 0.000 1.227 74 I HN 0.450 nan 8.210 nan 0.000 0.434 75 L N 4.963 126.285 121.223 0.166 0.000 2.464 75 L HA 0.337 4.677 4.340 0.000 0.000 0.264 75 L C -2.097 175.029 176.870 0.426 0.000 1.199 75 L CA -1.503 53.504 54.840 0.279 0.000 0.818 75 L CB -0.013 42.227 42.059 0.301 0.000 1.102 75 L HN 0.366 nan 8.230 nan 0.000 0.473 76 P HA -0.020 nan 4.420 nan 0.000 0.267 76 P C 0.025 177.204 177.300 -0.202 0.000 1.200 76 P CA 0.025 63.157 63.100 0.052 0.000 0.772 76 P CB 0.532 32.239 31.700 0.012 0.000 0.855 77 K N 1.908 121.968 120.400 -0.567 0.000 2.147 77 K HA -0.217 4.103 4.320 0.000 0.000 0.205 77 K C 1.448 177.587 176.600 -0.768 0.000 1.049 77 K CA 1.668 57.160 56.287 -1.325 0.000 0.936 77 K CB -0.028 31.846 32.500 -1.043 0.000 0.722 77 K HN 0.455 nan 8.250 nan 0.000 0.446 78 E N 0.354 120.344 120.200 -0.350 0.000 2.097 78 E HA -0.241 4.109 4.350 0.000 0.000 0.196 78 E C 1.660 178.226 176.600 -0.056 0.000 1.000 78 E CA 1.424 57.729 56.400 -0.158 0.000 0.804 78 E CB -0.100 29.551 29.700 -0.081 0.000 0.740 78 E HN 0.363 nan 8.360 nan 0.000 0.454 79 Q N -0.608 119.190 119.800 -0.003 0.000 2.360 79 Q HA 0.016 4.356 4.340 0.000 0.000 0.202 79 Q C -0.406 175.765 176.000 0.285 0.000 0.915 79 Q CA -0.409 55.471 55.803 0.128 0.000 0.943 79 Q CB 0.279 29.096 28.738 0.131 0.000 1.064 79 Q HN 0.224 nan 8.270 nan 0.000 0.511 80 W N 1.727 123.052 121.300 0.042 0.000 2.187 80 W HA 0.025 4.685 4.660 0.000 0.000 0.348 80 W C 1.009 177.581 176.519 0.088 0.000 1.282 80 W CA -0.523 56.853 57.345 0.052 0.000 1.271 80 W CB -0.190 29.291 29.460 0.035 0.000 1.170 80 W HN -0.159 nan 8.180 nan 0.000 0.583 81 T N 2.547 117.315 114.554 0.357 0.000 2.817 81 T HA 0.346 4.696 4.350 0.000 0.000 0.293 81 T C -0.012 174.908 174.700 0.367 0.000 0.964 81 T CA -0.713 61.573 62.100 0.310 0.000 1.085 81 T CB 0.332 69.373 68.868 0.287 0.000 0.921 81 T HN 0.301 nan 8.240 nan 0.000 0.502 82 K N 3.350 123.904 120.400 0.257 0.000 2.118 82 K HA 0.175 4.495 4.320 0.000 0.000 0.264 82 K C 0.409 177.060 176.600 0.085 0.000 1.000 82 K CA -0.668 55.740 56.287 0.202 0.000 0.929 82 K CB 1.102 33.680 32.500 0.129 0.000 1.021 82 K HN 0.781 nan 8.250 nan 0.000 0.463 83 Y N 2.812 122.988 120.300 -0.207 0.000 2.092 83 Y HA -0.164 4.386 4.550 0.000 0.000 0.282 83 Y C 0.458 176.152 175.900 -0.343 0.000 1.126 83 Y CA 0.960 58.652 58.100 -0.679 0.000 1.111 83 Y CB -0.044 38.006 38.460 -0.683 0.000 0.987 83 Y HN 0.617 nan 8.280 nan 0.000 0.489 84 E N 2.063 122.046 120.200 -0.360 0.000 3.142 84 E HA -0.283 4.067 4.350 0.000 0.000 0.276 84 E C 0.157 176.690 176.600 -0.112 0.000 0.887 84 E CA 1.207 57.502 56.400 -0.176 0.000 0.975 84 E CB 0.130 29.830 29.700 0.001 0.000 0.937 84 E HN 0.792 nan 8.360 nan 0.000 0.516 85 E N -0.048 120.101 120.200 -0.084 0.000 4.202 85 E HA -0.183 4.167 4.350 0.000 0.000 0.388 85 E C -0.203 176.405 176.600 0.014 0.000 0.580 85 E CA 1.144 57.538 56.400 -0.010 0.000 1.386 85 E CB -0.747 28.974 29.700 0.035 0.000 1.836 85 E HN 0.696 nan 8.360 nan 0.000 0.378 86 D N 1.835 122.209 120.400 -0.043 0.000 2.845 86 D HA -0.007 4.633 4.640 0.000 0.000 0.235 86 D C -0.510 175.807 176.300 0.028 0.000 1.158 86 D CA 0.020 54.047 54.000 0.045 0.000 0.990 86 D CB -0.001 40.846 40.800 0.079 0.000 1.094 86 D HN -0.011 nan 8.370 nan 0.000 0.486 87 K N 1.178 121.612 120.400 0.056 0.000 4.787 87 K HA -0.172 4.148 4.320 0.000 0.000 0.332 87 K C 0.092 176.779 176.600 0.145 0.000 0.668 87 K CA 0.351 56.714 56.287 0.127 0.000 0.811 87 K CB -1.237 31.372 32.500 0.182 0.000 2.057 87 K HN 0.342 nan 8.250 nan 0.000 0.333 88 S N 1.823 117.559 115.700 0.060 0.000 3.158 88 S HA 0.237 4.707 4.470 0.000 0.000 0.215 88 S C 1.116 175.694 174.600 -0.037 0.000 1.359 88 S CA -0.735 57.435 58.200 -0.050 0.000 0.974 88 S CB -0.173 62.991 63.200 -0.060 0.000 1.336 88 S HN 0.470 nan 8.310 nan 0.000 0.488 89 Y N 0.845 121.189 120.300 0.074 0.000 2.373 89 Y HA 0.178 4.728 4.550 0.000 0.000 0.293 89 Y C 1.621 177.644 175.900 0.203 0.000 1.129 89 Y CA 0.224 58.397 58.100 0.121 0.000 1.226 89 Y CB -0.391 38.132 38.460 0.105 0.000 1.000 89 Y HN 0.459 nan 8.280 nan 0.000 0.549 90 L N 0.433 121.493 121.223 -0.271 0.000 2.095 90 L HA -0.123 4.217 4.340 0.000 0.000 0.204 90 L C 2.611 179.543 176.870 0.104 0.000 1.080 90 L CA 1.622 56.449 54.840 -0.022 0.000 0.759 90 L CB -0.357 41.544 42.059 -0.264 0.000 0.914 90 L HN 0.367 nan 8.230 nan 0.000 0.439 91 E N 0.187 120.375 120.200 -0.021 0.000 2.070 91 E HA -0.240 4.110 4.350 0.000 0.000 0.197 91 E C -0.693 175.905 176.600 -0.005 0.000 1.004 91 E CA 1.864 58.254 56.400 -0.016 0.000 0.805 91 E CB -0.566 29.110 29.700 -0.040 0.000 0.744 91 E HN 0.346 nan 8.360 nan 0.000 0.451 92 P HA -0.194 nan 4.420 nan 0.000 0.216 92 P C 0.809 178.013 177.300 -0.161 0.000 1.153 92 P CA 1.594 64.605 63.100 -0.148 0.000 0.858 92 P CB -0.275 31.265 31.700 -0.266 0.000 0.789 93 Y N -0.691 119.618 120.300 0.014 0.000 2.200 93 Y HA -0.058 4.492 4.550 0.000 0.000 0.290 93 Y C 2.810 178.713 175.900 0.006 0.000 1.137 93 Y CA 0.638 58.748 58.100 0.018 0.000 1.163 93 Y CB -1.299 37.184 38.460 0.037 0.000 0.988 93 Y HN -0.175 nan 8.280 nan 0.000 0.518 94 L N 0.313 121.628 121.223 0.153 0.000 2.046 94 L HA -0.265 4.075 4.340 0.000 0.000 0.208 94 L C 2.570 179.465 176.870 0.041 0.000 1.077 94 L CA 1.594 56.477 54.840 0.072 0.000 0.747 94 L CB -0.337 41.742 42.059 0.033 0.000 0.896 94 L HN 0.236 nan 8.230 nan 0.000 0.432 95 K N -0.309 120.104 120.400 0.022 0.000 2.063 95 K HA -0.279 4.041 4.320 0.000 0.000 0.208 95 K C 1.984 178.590 176.600 0.010 0.000 1.048 95 K CA 1.855 58.145 56.287 0.006 0.000 0.928 95 K CB 0.099 32.592 32.500 -0.013 0.000 0.713 95 K HN 0.146 nan 8.250 nan 0.000 0.442 96 E N 0.269 120.477 120.200 0.014 0.000 2.076 96 E HA -0.082 4.268 4.350 0.000 0.000 0.190 96 E C 1.804 178.423 176.600 0.031 0.000 0.979 96 E CA 0.885 57.294 56.400 0.015 0.000 0.807 96 E CB -0.125 29.578 29.700 0.006 0.000 0.761 96 E HN 0.067 nan 8.360 nan 0.000 0.454 97 V N 1.166 121.109 119.914 0.048 0.000 2.282 97 V HA -0.292 3.828 4.120 0.000 0.000 0.249 97 V C 2.402 178.513 176.094 0.029 0.000 1.057 97 V CA 2.004 64.329 62.300 0.042 0.000 1.032 97 V CB -0.487 31.365 31.823 0.049 0.000 0.645 97 V HN 0.337 nan 8.190 nan 0.000 0.447 98 I N -0.704 119.882 120.570 0.026 0.000 2.252 98 I HA -0.207 3.963 4.170 0.000 0.000 0.245 98 I C 2.748 178.879 176.117 0.023 0.000 1.102 98 I CA 1.393 62.706 61.300 0.022 0.000 1.385 98 I CB -0.582 37.429 38.000 0.017 0.000 1.064 98 I HN 0.235 nan 8.210 nan 0.000 0.414 99 R N 1.498 122.011 120.500 0.022 0.000 2.105 99 R HA -0.200 4.140 4.340 0.000 0.000 0.239 99 R C 1.945 178.263 176.300 0.030 0.000 1.135 99 R CA 1.794 57.908 56.100 0.023 0.000 0.967 99 R CB -0.105 30.206 30.300 0.017 0.000 0.861 99 R HN 0.488 nan 8.270 nan 0.000 0.442 100 E N -0.335 119.881 120.200 0.027 0.000 2.046 100 E HA -0.138 4.212 4.350 0.000 0.000 0.190 100 E C 2.174 178.791 176.600 0.030 0.000 0.982 100 E CA 0.454 56.869 56.400 0.025 0.000 0.800 100 E CB -0.232 29.478 29.700 0.016 0.000 0.756 100 E HN 0.227 nan 8.360 nan 0.000 0.449 101 R N 1.333 121.850 120.500 0.027 0.000 2.139 101 R HA -0.173 4.167 4.340 0.000 0.000 0.243 101 R C 1.822 178.147 176.300 0.041 0.000 1.145 101 R CA 1.357 57.475 56.100 0.029 0.000 0.976 101 R CB 0.103 30.417 30.300 0.023 0.000 0.866 101 R HN 0.064 nan 8.270 nan 0.000 0.449 102 K N -0.445 119.981 120.400 0.044 0.000 2.211 102 K HA -0.095 4.225 4.320 0.000 0.000 0.201 102 K C 1.889 178.535 176.600 0.077 0.000 1.052 102 K CA 0.719 57.036 56.287 0.050 0.000 0.973 102 K CB 0.019 32.542 32.500 0.038 0.000 0.766 102 K HN 0.254 nan 8.250 nan 0.000 0.466 103 E N 1.637 121.891 120.200 0.089 0.000 2.085 103 E HA -0.200 4.150 4.350 0.000 0.000 0.194 103 E C 2.037 178.766 176.600 0.214 0.000 0.994 103 E CA 1.114 57.605 56.400 0.153 0.000 0.801 103 E CB 0.182 29.959 29.700 0.128 0.000 0.743 103 E HN 0.149 nan 8.360 nan 0.000 0.453 104 R N 0.227 120.803 120.500 0.126 0.000 2.073 104 R HA -0.157 4.183 4.340 0.000 0.000 0.234 104 R C 2.359 178.752 176.300 0.155 0.000 1.134 104 R CA 1.794 57.966 56.100 0.119 0.000 0.952 104 R CB -0.151 30.181 30.300 0.053 0.000 0.850 104 R HN 0.205 nan 8.270 nan 0.000 0.433 105 E N -0.076 120.188 120.200 0.106 0.000 2.118 105 E HA -0.188 4.162 4.350 0.000 0.000 0.195 105 E C 1.892 178.543 176.600 0.086 0.000 0.992 105 E CA 1.102 57.551 56.400 0.083 0.000 0.804 105 E CB 0.177 29.910 29.700 0.054 0.000 0.741 105 E HN 0.216 nan 8.360 nan 0.000 0.458 106 E N -0.541 119.719 120.200 0.099 0.000 2.107 106 E HA -0.165 4.185 4.350 0.000 0.000 0.191 106 E C 1.657 178.267 176.600 0.016 0.000 0.982 106 E CA 0.727 57.152 56.400 0.042 0.000 0.809 106 E CB -0.360 29.352 29.700 0.019 0.000 0.756 106 E HN 0.415 nan 8.360 nan 0.000 0.459 107 W N 1.362 122.663 121.300 0.001 0.000 2.374 107 W HA -0.068 4.592 4.660 0.000 0.000 0.288 107 W C 2.372 178.892 176.519 0.001 0.000 1.218 107 W CA 1.563 58.909 57.345 0.001 0.000 1.245 107 W CB -0.278 29.183 29.460 0.001 0.000 1.126 107 W HN 0.066 nan 8.180 nan 0.000 0.545 108 A N -0.329 122.608 122.820 0.195 0.000 2.121 108 A HA -0.138 4.182 4.320 0.000 0.000 0.218 108 A C 1.848 179.465 177.584 0.054 0.000 1.154 108 A CA 1.291 53.399 52.037 0.119 0.000 0.679 108 A CB -0.415 18.641 19.000 0.094 0.000 0.795 108 A HN 0.300 nan 8.150 nan 0.000 0.458 109 K N 0.306 120.716 120.400 0.017 0.000 2.243 109 K HA -0.022 4.298 4.320 0.000 0.000 0.201 109 K C 0.525 177.101 176.600 -0.040 0.000 1.051 109 K CA 0.725 57.003 56.287 -0.015 0.000 0.970 109 K CB 0.035 32.517 32.500 -0.030 0.000 0.755 109 K HN 0.636 nan 8.250 nan 0.000 0.465 110 K N 0.000 120.354 120.400 -0.077 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.221 56.287 -0.109 0.000 0.838 110 K CB 0.000 32.364 32.500 -0.227 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543