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 1oyv_1_I DATA FIRST_RESID 1 DATA SEQUENCE KAcTREcGNL GFGIcPRSEG SPLNPIcINc cSGYKGcNYY NSFGKFIcEG DATA SEQUENCE ESDPKRPNAc TFNcDPNIAY SRcXXXXXXX XXXXXGcTTc cTGYKGcYYF DATA SEQUENCE GKDGKFVcEG ESDEPK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.591 176.600 -0.015 0.000 0.988 1 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 1 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 2 A N 2.814 125.621 122.820 -0.021 0.000 2.355 2 A HA 0.820 5.165 4.320 0.041 0.000 0.324 2 A C -0.921 176.641 177.584 -0.036 0.000 1.117 2 A CA -0.600 51.422 52.037 -0.026 0.000 0.785 2 A CB 1.186 20.174 19.000 -0.021 0.000 1.254 2 A HN 0.726 nan 8.150 nan 0.000 0.453 3 c N 0.452 119.025 118.600 -0.045 0.000 2.779 3 c HA 0.759 5.354 4.570 0.041 0.000 0.314 3 c C 0.731 174.789 174.090 -0.053 0.000 1.231 3 c CA -0.325 55.970 56.329 -0.057 0.000 1.652 3 c CB 1.717 44.179 42.510 -0.080 0.000 2.198 3 c HN 0.980 nan 8.230 nan 0.000 0.483 4 T N 0.842 115.363 114.554 -0.056 0.000 2.902 4 T HA 0.099 4.474 4.350 0.041 0.000 0.301 4 T C 0.618 175.285 174.700 -0.054 0.000 1.012 4 T CA -0.131 61.939 62.100 -0.049 0.000 1.151 4 T CB 0.325 69.163 68.868 -0.051 0.000 0.946 4 T HN 0.556 nan 8.240 nan 0.000 0.542 5 R N 2.154 122.628 120.500 -0.044 0.000 3.298 5 R HA 0.072 4.437 4.340 0.041 0.000 0.249 5 R C 1.012 177.286 176.300 -0.043 0.000 1.563 5 R CA -0.087 55.987 56.100 -0.044 0.000 1.378 5 R CB -0.583 29.696 30.300 -0.034 0.000 1.250 5 R HN 0.860 nan 8.270 nan 0.000 0.580 6 E N -0.360 119.811 120.200 -0.049 0.000 2.318 6 E HA 0.022 4.397 4.350 0.041 0.000 0.265 6 E C -0.644 175.923 176.600 -0.055 0.000 1.069 6 E CA -0.488 55.884 56.400 -0.046 0.000 0.893 6 E CB 1.576 31.248 29.700 -0.046 0.000 1.076 6 E HN -0.013 nan 8.360 nan 0.000 0.414 7 c N 3.176 121.747 118.600 -0.047 0.000 2.325 7 c HA 0.678 5.273 4.570 0.041 0.000 0.347 7 c C 0.848 174.904 174.090 -0.056 0.000 1.263 7 c CA 0.202 56.501 56.329 -0.050 0.000 1.806 7 c CB -0.865 41.624 42.510 -0.035 0.000 2.405 7 c HN 0.724 nan 8.230 nan 0.000 0.537 8 G N 3.951 112.706 108.800 -0.075 0.000 2.599 8 G HA2 0.240 4.225 3.960 0.041 0.000 0.264 8 G HA3 0.240 4.225 3.960 0.041 0.000 0.264 8 G C 0.032 174.898 174.900 -0.056 0.000 1.200 8 G CA -0.221 44.830 45.100 -0.082 0.000 0.896 8 G HN 0.853 nan 8.290 nan 0.000 0.536 9 N N -0.336 118.334 118.700 -0.050 0.000 2.660 9 N HA 0.216 4.981 4.740 0.041 0.000 0.316 9 N C -0.120 175.382 175.510 -0.013 0.000 1.774 9 N CA -0.325 52.712 53.050 -0.022 0.000 0.946 9 N CB -0.127 38.352 38.487 -0.013 0.000 1.322 9 N HN 0.325 nan 8.380 nan 0.000 0.492 10 L N -0.812 120.399 121.223 -0.021 0.000 2.439 10 L HA 0.422 4.787 4.340 0.041 0.000 0.261 10 L C 1.740 178.652 176.870 0.071 0.000 1.153 10 L CA -0.328 54.511 54.840 -0.001 0.000 0.808 10 L CB 0.969 43.016 42.059 -0.020 0.000 1.126 10 L HN 0.325 nan 8.230 nan 0.000 0.460 11 G N 1.355 110.209 108.800 0.090 0.000 2.439 11 G HA2 0.082 4.067 3.960 0.041 0.000 0.212 11 G HA3 0.082 4.067 3.960 0.041 0.000 0.212 11 G C -0.023 175.122 174.900 0.408 0.000 1.199 11 G CA 0.534 45.776 45.100 0.237 0.000 0.807 11 G HN 0.576 nan 8.290 nan 0.000 0.537 12 F N -2.854 117.222 119.950 0.209 0.000 2.877 12 F HA 0.730 5.281 4.527 0.040 0.000 0.319 12 F C -0.317 175.669 175.800 0.310 0.000 1.174 12 F CA -1.310 56.811 58.000 0.202 0.000 0.903 12 F CB 0.996 40.057 39.000 0.101 0.000 1.357 12 F HN 0.265 nan 8.300 nan 0.000 0.472 13 G N 0.993 110.053 108.800 0.434 0.000 2.638 13 G HA2 0.678 4.663 3.960 0.041 0.000 0.302 13 G HA3 0.678 4.663 3.960 0.041 0.000 0.302 13 G C -2.075 172.939 174.900 0.189 0.000 1.365 13 G CA -0.888 44.301 45.100 0.148 0.000 0.987 13 G HN 0.582 nan 8.290 nan 0.000 0.495 14 I N 0.786 121.450 120.570 0.157 0.000 2.418 14 I HA 0.325 4.520 4.170 0.041 0.000 0.287 14 I C -0.604 175.554 176.117 0.068 0.000 1.008 14 I CA -0.886 60.506 61.300 0.154 0.000 1.104 14 I CB 1.270 39.413 38.000 0.238 0.000 1.264 14 I HN 0.332 nan 8.210 nan 0.000 0.438 15 c N 7.166 125.769 118.600 0.006 0.000 2.362 15 c HA 0.315 4.910 4.570 0.041 0.000 0.309 15 c C -2.148 171.916 174.090 -0.044 0.000 1.110 15 c CA -1.400 54.931 56.329 0.004 0.000 1.485 15 c CB 0.381 42.902 42.510 0.019 0.000 1.949 15 c HN 0.509 nan 8.230 nan 0.000 0.419 16 P HA 0.047 nan 4.420 nan 0.000 0.250 16 P C 0.032 177.336 177.300 0.007 0.000 1.198 16 P CA 0.699 63.713 63.100 -0.143 0.000 1.118 16 P CB -0.038 31.558 31.700 -0.172 0.000 1.208 17 R N 2.574 123.093 120.500 0.031 0.000 2.393 17 R HA 0.369 4.734 4.340 0.041 0.000 0.315 17 R C -0.053 176.285 176.300 0.063 0.000 0.952 17 R CA -0.524 55.602 56.100 0.042 0.000 0.842 17 R CB 0.970 31.289 30.300 0.031 0.000 1.163 17 R HN 0.374 nan 8.270 nan 0.000 0.450 18 S N 3.215 118.948 115.700 0.054 0.000 2.560 18 S HA 0.170 4.665 4.470 0.041 0.000 0.284 18 S C -0.246 174.403 174.600 0.082 0.000 1.327 18 S CA -0.314 57.922 58.200 0.060 0.000 1.055 18 S CB 0.853 64.086 63.200 0.055 0.000 0.868 18 S HN 0.758 nan 8.310 nan 0.000 0.506 19 E N 0.407 120.676 120.200 0.115 0.000 2.432 19 E HA 0.653 5.028 4.350 0.041 0.000 0.279 19 E C -0.236 176.465 176.600 0.168 0.000 1.099 19 E CA -1.151 55.319 56.400 0.116 0.000 0.859 19 E CB 0.625 30.377 29.700 0.086 0.000 1.402 19 E HN 1.574 nan 8.360 nan 0.000 0.451 20 G N -0.163 108.708 108.800 0.118 0.000 2.663 20 G HA2 0.279 4.264 3.960 0.041 0.000 0.686 20 G HA3 0.279 4.264 3.960 0.041 0.000 0.686 20 G C -0.423 174.516 174.900 0.066 0.000 1.288 20 G CA -0.277 44.901 45.100 0.131 0.000 0.836 20 G HN 1.480 nan 8.290 nan 0.000 0.584 21 S N -0.472 115.237 115.700 0.014 0.000 2.625 21 S HA 0.842 5.337 4.470 0.041 0.000 0.271 21 S C -2.040 172.527 174.600 -0.054 0.000 1.161 21 S CA -0.430 57.673 58.200 -0.161 0.000 0.820 21 S CB 2.242 65.351 63.200 -0.151 0.000 1.137 21 S HN 0.479 nan 8.310 nan 0.000 0.470 22 P HA -0.012 nan 4.420 nan 0.000 0.215 22 P C 1.030 178.293 177.300 -0.062 0.000 1.157 22 P CA 0.893 63.957 63.100 -0.060 0.000 0.874 22 P CB -0.001 31.626 31.700 -0.121 0.000 0.790 23 L N -1.984 119.199 121.223 -0.067 0.000 2.599 23 L HA 0.110 4.475 4.340 0.041 0.000 0.230 23 L C 0.659 177.512 176.870 -0.029 0.000 1.141 23 L CA 1.152 55.961 54.840 -0.050 0.000 0.877 23 L CB -1.364 40.665 42.059 -0.050 0.000 1.009 23 L HN 0.012 nan 8.230 nan 0.000 0.447 24 N N 0.426 119.115 118.700 -0.019 0.000 2.711 24 N HA 0.168 4.933 4.740 0.041 0.000 0.263 24 N C -2.658 172.868 175.510 0.026 0.000 1.667 24 N CA -1.090 51.959 53.050 -0.002 0.000 0.785 24 N CB 1.302 39.783 38.487 -0.009 0.000 1.231 24 N HN -0.106 nan 8.380 nan 0.000 0.503 25 P HA 0.087 nan 4.420 nan 0.000 0.271 25 P C 0.265 177.601 177.300 0.059 0.000 1.216 25 P CA -0.110 63.028 63.100 0.065 0.000 0.776 25 P CB 1.136 32.863 31.700 0.044 0.000 0.881 26 I N 0.767 121.389 120.570 0.087 0.000 3.021 26 I HA 0.419 4.614 4.170 0.041 0.000 0.303 26 I C -0.167 175.974 176.117 0.040 0.000 1.044 26 I CA -0.885 60.458 61.300 0.072 0.000 1.266 26 I CB 1.076 39.144 38.000 0.113 0.000 1.447 26 I HN 0.301 nan 8.210 nan 0.000 0.593 27 c N 6.036 124.645 118.600 0.015 0.000 2.281 27 c HA 0.862 5.457 4.570 0.041 0.000 0.323 27 c C -0.378 173.686 174.090 -0.043 0.000 1.270 27 c CA -0.292 56.026 56.329 -0.019 0.000 1.559 27 c CB -0.793 41.696 42.510 -0.035 0.000 2.239 27 c HN 0.855 nan 8.230 nan 0.000 0.488 28 I N 5.233 125.760 120.570 -0.072 0.000 2.951 28 I HA 0.444 4.639 4.170 0.041 0.000 0.304 28 I C -2.027 173.979 176.117 -0.185 0.000 1.550 28 I CA -0.301 60.919 61.300 -0.134 0.000 0.947 28 I CB 2.154 40.061 38.000 -0.155 0.000 1.351 28 I HN 0.856 nan 8.210 nan 0.000 0.548 29 N N 1.670 120.225 118.700 -0.242 0.000 2.455 29 N HA 0.370 5.135 4.740 0.041 0.000 0.278 29 N C -0.075 175.215 175.510 -0.366 0.000 1.291 29 N CA -0.750 52.152 53.050 -0.247 0.000 0.780 29 N CB 1.423 39.824 38.487 -0.143 0.000 1.520 29 N HN 0.593 nan 8.380 nan 0.000 0.486 30 c N -1.066 117.333 118.600 -0.334 0.000 2.403 30 c HA -0.167 4.428 4.570 0.041 0.000 0.279 30 c C 2.722 176.649 174.090 -0.271 0.000 1.269 30 c CA 0.703 56.827 56.329 -0.342 0.000 1.774 30 c CB -1.329 41.044 42.510 -0.230 0.000 1.993 30 c HN 0.890 nan 8.230 nan 0.000 0.496 31 c N 1.943 120.419 118.600 -0.207 0.000 2.473 31 c HA -0.075 4.520 4.570 0.041 0.000 0.279 31 c C 3.119 177.085 174.090 -0.206 0.000 1.250 31 c CA 1.902 58.133 56.329 -0.165 0.000 1.713 31 c CB -1.295 41.145 42.510 -0.116 0.000 2.066 31 c HN 0.721 nan 8.230 nan 0.000 0.474 32 S N 0.429 115.999 115.700 -0.216 0.000 2.561 32 S HA 0.212 4.707 4.470 0.041 0.000 0.225 32 S C 1.006 175.325 174.600 -0.469 0.000 0.977 32 S CA 0.533 58.577 58.200 -0.260 0.000 0.926 32 S CB -0.758 62.362 63.200 -0.133 0.000 0.769 32 S HN 0.843 nan 8.310 nan 0.000 0.533 33 G N 0.274 108.791 108.800 -0.472 0.000 2.636 33 G HA2 0.396 4.381 3.960 0.041 0.000 0.246 33 G HA3 0.396 4.381 3.960 0.041 0.000 0.246 33 G C -0.969 173.683 174.900 -0.413 0.000 1.216 33 G CA -0.503 44.297 45.100 -0.501 0.000 0.854 33 G HN 0.348 nan 8.290 nan 0.000 0.572 34 Y N 0.244 120.657 120.300 0.188 0.000 2.323 34 Y HA 0.304 4.876 4.550 0.037 0.000 0.331 34 Y C 1.169 177.144 175.900 0.126 0.000 1.092 34 Y CA -0.390 57.782 58.100 0.120 0.000 1.150 34 Y CB 1.402 39.925 38.460 0.105 0.000 1.200 34 Y HN 0.344 nan 8.280 nan 0.000 0.472 35 K N 1.214 121.726 120.400 0.187 0.000 2.436 35 K HA 0.266 4.611 4.320 0.041 0.000 0.275 35 K C 0.957 177.639 176.600 0.137 0.000 0.999 35 K CA 1.029 57.392 56.287 0.127 0.000 0.980 35 K CB 0.196 32.739 32.500 0.071 0.000 0.919 35 K HN 1.017 nan 8.250 nan 0.000 0.484 36 G N 1.220 110.086 108.800 0.110 0.000 2.217 36 G HA2 -0.261 3.724 3.960 0.041 0.000 0.246 36 G HA3 -0.261 3.724 3.960 0.041 0.000 0.246 36 G C 0.053 175.001 174.900 0.081 0.000 0.990 36 G CA -0.098 45.056 45.100 0.090 0.000 0.627 36 G HN 0.612 nan 8.290 nan 0.000 0.522 37 c N 1.372 120.028 118.600 0.093 0.000 2.391 37 c HA 0.798 5.392 4.570 0.041 0.000 0.339 37 c C 0.112 174.134 174.090 -0.114 0.000 1.205 37 c CA -1.069 55.242 56.329 -0.030 0.000 1.937 37 c CB 1.299 43.779 42.510 -0.050 0.000 2.341 37 c HN 0.490 nan 8.230 nan 0.000 0.516 38 N N 0.652 119.178 118.700 -0.290 0.000 2.314 38 N HA 0.516 5.281 4.740 0.041 0.000 0.304 38 N C -1.636 173.351 175.510 -0.871 0.000 1.073 38 N CA -0.357 52.517 53.050 -0.294 0.000 0.822 38 N CB 1.609 40.109 38.487 0.022 0.000 1.280 38 N HN 0.600 nan 8.380 nan 0.000 0.489 39 Y N 1.048 120.946 120.300 -0.670 0.000 2.393 39 Y HA 0.446 5.021 4.550 0.041 0.000 0.341 39 Y C -0.463 174.838 175.900 -0.998 0.000 0.988 39 Y CA -0.655 57.038 58.100 -0.678 0.000 1.078 39 Y CB 1.043 39.256 38.460 -0.411 0.000 1.203 39 Y HN 0.398 nan 8.280 nan 0.000 0.453 40 Y N 1.090 121.123 120.300 -0.445 0.000 2.598 40 Y HA 0.400 4.975 4.550 0.043 0.000 0.340 40 Y C 0.150 175.885 175.900 -0.274 0.000 1.038 40 Y CA -1.442 56.410 58.100 -0.412 0.000 1.100 40 Y CB 1.155 39.270 38.460 -0.576 0.000 1.281 40 Y HN 0.658 nan 8.280 nan 0.000 0.488 41 N N -1.103 117.654 118.700 0.094 0.000 2.476 41 N HA 0.086 4.851 4.740 0.041 0.000 0.287 41 N C 0.819 176.426 175.510 0.162 0.000 1.262 41 N CA -0.045 53.071 53.050 0.110 0.000 0.980 41 N CB 0.213 38.783 38.487 0.139 0.000 1.163 41 N HN 0.614 nan 8.380 nan 0.000 0.592 42 S N -1.507 114.205 115.700 0.020 0.000 2.440 42 S HA -0.106 4.389 4.470 0.041 0.000 0.238 42 S C 0.842 175.262 174.600 -0.300 0.000 1.010 42 S CA 0.773 58.869 58.200 -0.173 0.000 0.972 42 S CB -0.811 62.138 63.200 -0.419 0.000 0.774 42 S HN 0.498 nan 8.310 nan 0.000 0.501 43 F N 1.744 121.778 119.950 0.140 0.000 2.641 43 F HA 0.476 5.028 4.527 0.041 0.000 0.302 43 F C 1.837 177.719 175.800 0.137 0.000 1.098 43 F CA -0.411 57.657 58.000 0.112 0.000 1.318 43 F CB -0.086 38.962 39.000 0.081 0.000 1.035 43 F HN 0.339 nan 8.300 nan 0.000 0.551 44 G N 1.092 110.091 108.800 0.332 0.000 2.148 44 G HA2 -0.348 3.637 3.960 0.041 0.000 0.254 44 G HA3 -0.348 3.637 3.960 0.041 0.000 0.254 44 G C 0.403 175.454 174.900 0.252 0.000 0.981 44 G CA 0.227 45.495 45.100 0.280 0.000 0.670 44 G HN 0.428 nan 8.290 nan 0.000 0.528 45 K N 0.126 120.716 120.400 0.316 0.000 2.258 45 K HA 0.551 4.896 4.320 0.041 0.000 0.284 45 K C 0.321 177.170 176.600 0.415 0.000 1.051 45 K CA -1.045 55.433 56.287 0.318 0.000 0.923 45 K CB 0.313 32.956 32.500 0.238 0.000 1.046 45 K HN 0.077 nan 8.250 nan 0.000 0.474 46 F N 5.530 125.692 119.950 0.352 0.000 2.602 46 F HA -0.015 4.536 4.527 0.040 0.000 0.367 46 F C 0.616 176.427 175.800 0.018 0.000 1.126 46 F CA 0.233 58.342 58.000 0.181 0.000 1.321 46 F CB 0.453 39.545 39.000 0.153 0.000 1.094 46 F HN 0.532 nan 8.300 nan 0.000 0.594 47 I N 3.836 123.795 120.570 -1.019 0.000 4.033 47 I HA 0.126 4.321 4.170 0.041 0.000 0.296 47 I C 0.283 175.894 176.117 -0.843 0.000 1.210 47 I CA 0.839 61.745 61.300 -0.658 0.000 1.341 47 I CB -0.545 37.223 38.000 -0.386 0.000 1.369 47 I HN 0.750 nan 8.210 nan 0.000 0.453 48 c N -0.524 117.271 118.600 -1.343 0.000 3.034 48 c HA 0.512 5.107 4.570 0.041 0.000 0.336 48 c C -0.665 173.253 174.090 -0.286 0.000 1.304 48 c CA -0.988 54.955 56.329 -0.643 0.000 1.197 48 c CB 1.647 43.987 42.510 -0.283 0.000 1.373 48 c HN 0.421 nan 8.230 nan 0.000 0.459 49 E N 0.846 121.111 120.200 0.109 0.000 2.212 49 E HA 0.551 4.926 4.350 0.041 0.000 0.270 49 E C 0.591 177.289 176.600 0.163 0.000 0.956 49 E CA -0.117 56.414 56.400 0.218 0.000 0.825 49 E CB 1.817 31.648 29.700 0.220 0.000 1.167 49 E HN 1.367 nan 8.360 nan 0.000 0.400 50 G N 2.311 111.284 108.800 0.289 0.000 2.265 50 G HA2 -0.098 3.886 3.960 0.041 0.000 0.240 50 G HA3 -0.098 3.886 3.960 0.041 0.000 0.240 50 G C 0.233 175.143 174.900 0.016 0.000 1.270 50 G CA -0.002 45.186 45.100 0.147 0.000 0.901 50 G HN 0.743 nan 8.290 nan 0.000 0.507 51 E N 0.263 120.414 120.200 -0.082 0.000 2.400 51 E HA 0.027 4.402 4.350 0.041 0.000 0.195 51 E C 1.323 177.876 176.600 -0.079 0.000 1.012 51 E CA 0.439 56.797 56.400 -0.070 0.000 0.875 51 E CB 0.310 29.956 29.700 -0.089 0.000 0.859 51 E HN 0.568 nan 8.360 nan 0.000 0.498 52 S N 0.908 116.528 115.700 -0.133 0.000 2.704 52 S HA 0.392 4.887 4.470 0.041 0.000 0.305 52 S C -0.616 173.956 174.600 -0.047 0.000 1.107 52 S CA -1.072 57.059 58.200 -0.115 0.000 0.993 52 S CB 1.764 64.861 63.200 -0.173 0.000 1.110 52 S HN 0.076 nan 8.310 nan 0.000 0.534 53 D N -1.032 119.365 120.400 -0.006 0.000 2.671 53 D HA 0.382 5.047 4.640 0.041 0.000 0.232 53 D C -2.288 174.016 176.300 0.006 0.000 1.114 53 D CA -1.789 52.219 54.000 0.014 0.000 0.858 53 D CB 1.282 42.047 40.800 -0.058 0.000 1.544 53 D HN 0.276 nan 8.370 nan 0.000 0.471 54 P HA -0.222 nan 4.420 nan 0.000 0.212 54 P C 0.084 177.361 177.300 -0.038 0.000 1.174 54 P CA 1.243 64.284 63.100 -0.098 0.000 0.934 54 P CB 0.165 31.363 31.700 -0.837 0.000 0.791 55 K N 0.435 120.597 120.400 -0.397 0.000 2.355 55 K HA 0.146 4.491 4.320 0.041 0.000 0.270 55 K C 0.216 176.730 176.600 -0.144 0.000 1.003 55 K CA -0.059 55.948 56.287 -0.467 0.000 0.957 55 K CB -0.011 32.044 32.500 -0.742 0.000 0.939 55 K HN 0.072 nan 8.250 nan 0.000 0.482 56 R N 0.184 120.663 120.500 -0.035 0.000 2.288 56 R HA -0.125 4.240 4.340 0.041 0.000 0.345 56 R C -2.497 173.823 176.300 0.033 0.000 1.094 56 R CA -0.185 55.920 56.100 0.007 0.000 0.897 56 R CB -1.488 28.795 30.300 -0.028 0.000 2.636 56 R HN 0.557 nan 8.270 nan 0.000 0.491 57 P HA 0.282 nan 4.420 nan 0.000 0.283 57 P C -0.986 176.328 177.300 0.022 0.000 1.278 57 P CA -0.486 62.651 63.100 0.061 0.000 0.834 57 P CB 1.281 33.041 31.700 0.099 0.000 1.150 58 N N -1.049 117.651 118.700 -0.000 0.000 2.610 58 N HA 0.424 5.188 4.740 0.041 0.000 0.264 58 N C -1.613 173.871 175.510 -0.043 0.000 1.348 58 N CA -0.809 52.227 53.050 -0.024 0.000 0.819 58 N CB 1.612 40.078 38.487 -0.034 0.000 1.521 58 N HN 0.375 nan 8.380 nan 0.000 0.497 59 A N 0.357 123.137 122.820 -0.066 0.000 2.363 59 A HA 0.618 4.963 4.320 0.041 0.000 0.270 59 A C -0.319 177.196 177.584 -0.115 0.000 1.121 59 A CA -0.303 51.667 52.037 -0.111 0.000 0.800 59 A CB -0.247 18.678 19.000 -0.124 0.000 1.052 59 A HN 0.737 nan 8.150 nan 0.000 0.493 60 c N 0.844 119.356 118.600 -0.148 0.000 2.802 60 c HA 0.726 5.321 4.570 0.041 0.000 0.307 60 c C 0.775 174.774 174.090 -0.153 0.000 1.222 60 c CA -0.257 56.011 56.329 -0.102 0.000 1.580 60 c CB 1.674 44.172 42.510 -0.020 0.000 2.119 60 c HN 1.015 nan 8.230 nan 0.000 0.479 61 T N -0.647 113.860 114.554 -0.078 0.000 2.930 61 T HA 0.263 4.638 4.350 0.041 0.000 0.306 61 T C -0.194 174.585 174.700 0.131 0.000 1.045 61 T CA 0.113 62.181 62.100 -0.054 0.000 1.134 61 T CB 0.159 69.009 68.868 -0.030 0.000 0.961 61 T HN 0.403 nan 8.240 nan 0.000 0.545 62 F N 3.826 123.741 119.950 -0.058 0.000 2.980 62 F HA 0.301 4.852 4.527 0.040 0.000 0.299 62 F C 0.828 176.596 175.800 -0.053 0.000 1.211 62 F CA -1.784 56.181 58.000 -0.058 0.000 1.328 62 F CB -1.188 37.782 39.000 -0.050 0.000 1.154 62 F HN 0.659 nan 8.300 nan 0.000 0.528 63 N N -0.824 117.947 118.700 0.117 0.000 2.384 63 N HA 0.264 5.029 4.740 0.041 0.000 0.301 63 N C -0.743 174.763 175.510 -0.006 0.000 1.133 63 N CA -0.434 52.638 53.050 0.037 0.000 0.853 63 N CB 1.275 39.774 38.487 0.020 0.000 1.241 63 N HN -0.090 nan 8.380 nan 0.000 0.502 64 c N 0.259 118.846 118.600 -0.022 0.000 2.536 64 c HA 0.243 4.838 4.570 0.041 0.000 0.396 64 c C 0.578 174.645 174.090 -0.038 0.000 1.279 64 c CA -0.446 55.861 56.329 -0.038 0.000 2.148 64 c CB -0.240 42.251 42.510 -0.030 0.000 2.584 64 c HN 0.668 nan 8.230 nan 0.000 0.579 65 D N 2.683 123.049 120.400 -0.056 0.000 2.347 65 D HA 0.229 4.894 4.640 0.041 0.000 0.235 65 D C -1.484 174.793 176.300 -0.040 0.000 1.149 65 D CA -1.799 52.166 54.000 -0.058 0.000 0.850 65 D CB 1.263 42.006 40.800 -0.095 0.000 1.061 65 D HN 0.238 nan 8.370 nan 0.000 0.487 66 P HA -0.103 nan 4.420 nan 0.000 0.218 66 P C 0.877 178.173 177.300 -0.005 0.000 1.146 66 P CA 0.720 63.813 63.100 -0.010 0.000 0.813 66 P CB 0.306 32.004 31.700 -0.003 0.000 0.778 67 N N -0.636 118.055 118.700 -0.016 0.000 2.512 67 N HA -0.012 4.753 4.740 0.041 0.000 0.183 67 N C 0.527 176.027 175.510 -0.017 0.000 1.073 67 N CA 0.705 53.750 53.050 -0.009 0.000 0.911 67 N CB 0.015 38.488 38.487 -0.024 0.000 0.964 67 N HN 0.281 nan 8.380 nan 0.000 0.447 68 I N 0.069 120.622 120.570 -0.029 0.000 2.354 68 I HA 0.238 4.433 4.170 0.041 0.000 0.292 68 I C 0.819 176.954 176.117 0.030 0.000 0.989 68 I CA -0.468 60.819 61.300 -0.020 0.000 1.188 68 I CB 2.037 40.007 38.000 -0.050 0.000 1.342 68 I HN -0.156 nan 8.210 nan 0.000 0.457 69 A N 6.019 128.883 122.820 0.073 0.000 1.970 69 A HA 0.262 4.607 4.320 0.041 0.000 0.204 69 A C 0.170 177.912 177.584 0.263 0.000 1.325 69 A CA 0.681 52.812 52.037 0.157 0.000 0.767 69 A CB 0.314 19.441 19.000 0.211 0.000 0.949 69 A HN 0.723 nan 8.150 nan 0.000 0.481 70 Y N -1.439 118.931 120.300 0.117 0.000 2.677 70 Y HA 0.721 5.296 4.550 0.042 0.000 0.334 70 Y C -0.418 175.572 175.900 0.149 0.000 1.154 70 Y CA -1.208 56.966 58.100 0.124 0.000 1.070 70 Y CB 0.629 39.144 38.460 0.091 0.000 1.294 70 Y HN 0.197 nan 8.280 nan 0.000 0.475 71 S N 1.194 116.981 115.700 0.145 0.000 2.632 71 S HA 0.879 5.374 4.470 0.041 0.000 0.289 71 S C -1.406 173.217 174.600 0.038 0.000 1.115 71 S CA -1.057 57.039 58.200 -0.172 0.000 0.889 71 S CB 2.394 65.409 63.200 -0.307 0.000 1.116 71 S HN 0.755 nan 8.310 nan 0.000 0.486 72 R N 0.338 120.794 120.500 -0.073 0.000 2.533 72 R HA 0.616 4.981 4.340 0.041 0.000 0.288 72 R C -1.209 175.084 176.300 -0.012 0.000 1.039 72 R CA -0.399 55.747 56.100 0.076 0.000 0.909 72 R CB 0.775 31.227 30.300 0.253 0.000 1.195 72 R HN 0.859 nan 8.270 nan 0.000 0.438 87 c N -0.389 118.190 118.600 -0.035 0.000 5.716 87 c HA -0.194 4.401 4.570 0.041 0.000 0.276 87 c C 1.514 175.543 174.090 -0.102 0.000 1.974 87 c CA 1.208 57.502 56.329 -0.058 0.000 1.737 87 c CB -1.859 40.625 42.510 -0.042 0.000 2.710 87 c HN 1.133 nan 8.230 nan 0.000 0.494 88 T N 2.093 116.571 114.554 -0.128 0.000 2.851 88 T HA 0.500 4.875 4.350 0.041 0.000 0.298 88 T C 0.322 174.843 174.700 -0.299 0.000 0.977 88 T CA 1.224 63.185 62.100 -0.231 0.000 1.126 88 T CB 0.933 69.648 68.868 -0.256 0.000 0.916 88 T HN 0.861 nan 8.240 nan 0.000 0.529 89 T N 1.385 115.739 114.554 -0.333 0.000 2.927 89 T HA 0.331 4.706 4.350 0.041 0.000 0.286 89 T C 1.647 176.103 174.700 -0.407 0.000 1.040 89 T CA -0.676 61.236 62.100 -0.313 0.000 1.010 89 T CB 0.652 69.395 68.868 -0.208 0.000 1.177 89 T HN 0.708 nan 8.240 nan 0.000 0.546 90 c N -0.297 118.112 118.600 -0.317 0.000 2.425 90 c HA -0.024 4.571 4.570 0.041 0.000 0.277 90 c C 3.080 177.034 174.090 -0.226 0.000 1.280 90 c CA 0.667 56.827 56.329 -0.282 0.000 1.744 90 c CB -1.594 40.799 42.510 -0.195 0.000 1.989 90 c HN 1.024 nan 8.230 nan 0.000 0.491 91 c N -0.018 118.467 118.600 -0.192 0.000 2.457 91 c HA -0.063 4.532 4.570 0.041 0.000 0.278 91 c C 2.968 176.946 174.090 -0.186 0.000 1.309 91 c CA 1.750 57.989 56.329 -0.151 0.000 1.735 91 c CB -1.440 41.000 42.510 -0.117 0.000 1.992 91 c HN 0.633 nan 8.230 nan 0.000 0.493 92 T N 0.127 114.536 114.554 -0.243 0.000 2.985 92 T HA 0.170 4.545 4.350 0.041 0.000 0.266 92 T C 0.982 175.406 174.700 -0.459 0.000 1.076 92 T CA 0.988 62.914 62.100 -0.291 0.000 1.135 92 T CB -0.471 68.243 68.868 -0.257 0.000 0.890 92 T HN 0.719 nan 8.240 nan 0.000 0.480 93 G N -0.365 108.129 108.800 -0.510 0.000 2.684 93 G HA2 0.361 4.346 3.960 0.041 0.000 0.255 93 G HA3 0.361 4.346 3.960 0.041 0.000 0.255 93 G C -1.053 173.621 174.900 -0.378 0.000 1.219 93 G CA -0.402 44.348 45.100 -0.584 0.000 0.901 93 G HN 0.319 nan 8.290 nan 0.000 0.548 94 Y N -0.053 120.346 120.300 0.165 0.000 2.342 94 Y HA 0.318 4.893 4.550 0.041 0.000 0.334 94 Y C 0.937 176.871 175.900 0.055 0.000 1.067 94 Y CA -0.994 57.160 58.100 0.090 0.000 1.128 94 Y CB 1.412 39.920 38.460 0.080 0.000 1.200 94 Y HN 0.427 nan 8.280 nan 0.000 0.464 95 K N 0.887 121.383 120.400 0.160 0.000 2.412 95 K HA 0.479 4.824 4.320 0.041 0.000 0.281 95 K C 0.686 177.293 176.600 0.011 0.000 1.027 95 K CA 0.402 56.710 56.287 0.035 0.000 0.989 95 K CB 0.406 32.922 32.500 0.027 0.000 0.935 95 K HN 0.969 nan 8.250 nan 0.000 0.475 96 G N 1.431 110.167 108.800 -0.107 0.000 2.175 96 G HA2 -0.183 3.802 3.960 0.041 0.000 0.182 96 G HA3 -0.183 3.802 3.960 0.041 0.000 0.182 96 G C -0.268 174.561 174.900 -0.119 0.000 1.003 96 G CA -0.295 44.769 45.100 -0.060 0.000 0.666 96 G HN 0.671 nan 8.290 nan 0.000 0.506 97 c N -0.154 118.244 118.600 -0.335 0.000 2.802 97 c HA 0.807 5.402 4.570 0.041 0.000 0.307 97 c C -0.918 172.677 174.090 -0.824 0.000 1.222 97 c CA -1.158 54.934 56.329 -0.395 0.000 1.580 97 c CB 1.112 43.427 42.510 -0.325 0.000 2.119 97 c HN 0.338 nan 8.230 nan 0.000 0.479 98 Y N 0.702 120.815 120.300 -0.312 0.000 2.326 98 Y HA 0.543 5.117 4.550 0.040 0.000 0.331 98 Y C -0.376 175.289 175.900 -0.392 0.000 0.962 98 Y CA -0.615 57.389 58.100 -0.161 0.000 1.167 98 Y CB 0.499 39.042 38.460 0.139 0.000 1.148 98 Y HN 0.579 nan 8.280 nan 0.000 0.463 99 Y N 3.053 123.245 120.300 -0.181 0.000 2.323 99 Y HA 0.594 5.167 4.550 0.039 0.000 0.331 99 Y C -0.643 174.919 175.900 -0.563 0.000 1.092 99 Y CA -0.939 57.031 58.100 -0.217 0.000 1.150 99 Y CB 0.856 39.187 38.460 -0.215 0.000 1.200 99 Y HN 0.383 nan 8.280 nan 0.000 0.472 100 F N 0.192 119.941 119.950 -0.335 0.000 2.579 100 F HA 0.771 5.315 4.527 0.029 0.000 0.324 100 F C 0.700 176.284 175.800 -0.360 0.000 1.058 100 F CA -1.307 56.426 58.000 -0.444 0.000 0.944 100 F CB 1.310 39.833 39.000 -0.796 0.000 1.245 100 F HN 0.549 nan 8.300 nan 0.000 0.477 101 G N 0.377 109.165 108.800 -0.020 0.000 2.702 101 G HA2 0.499 4.484 3.960 0.041 0.000 0.254 101 G HA3 0.499 4.484 3.960 0.041 0.000 0.254 101 G C -0.656 174.301 174.900 0.094 0.000 1.380 101 G CA -0.770 44.339 45.100 0.015 0.000 1.042 101 G HN 0.404 nan 8.290 nan 0.000 0.557 102 K N -0.230 120.235 120.400 0.108 0.000 2.274 102 K HA 0.154 4.499 4.320 0.041 0.000 0.255 102 K C 0.483 177.181 176.600 0.163 0.000 1.005 102 K CA 0.624 56.998 56.287 0.146 0.000 0.864 102 K CB 0.095 32.654 32.500 0.100 0.000 1.013 102 K HN 0.596 nan 8.250 nan 0.000 0.519 103 D N 0.436 120.936 120.400 0.167 0.000 2.779 103 D HA -0.164 4.501 4.640 0.041 0.000 0.223 103 D C -0.081 176.346 176.300 0.211 0.000 1.227 103 D CA 1.086 55.182 54.000 0.160 0.000 0.653 103 D CB -1.209 39.658 40.800 0.111 0.000 0.973 103 D HN 0.717 nan 8.370 nan 0.000 0.402 104 G N 2.122 111.117 108.800 0.325 0.000 2.173 104 G HA2 -0.241 3.744 3.960 0.041 0.000 0.268 104 G HA3 -0.241 3.744 3.960 0.041 0.000 0.268 104 G C 0.242 175.359 174.900 0.362 0.000 0.522 104 G CA 0.419 45.730 45.100 0.351 0.000 1.020 104 G HN 0.312 nan 8.290 nan 0.000 0.416 105 K N 0.948 121.535 120.400 0.310 0.000 2.206 105 K HA 0.301 4.646 4.320 0.041 0.000 0.264 105 K C 0.246 177.015 176.600 0.282 0.000 0.967 105 K CA -1.211 55.258 56.287 0.303 0.000 0.844 105 K CB 1.406 34.007 32.500 0.168 0.000 1.099 105 K HN 0.229 nan 8.250 nan 0.000 0.441 106 F N 2.720 122.732 119.950 0.103 0.000 2.646 106 F HA -0.152 4.390 4.527 0.026 0.000 0.363 106 F C 0.877 176.538 175.800 -0.232 0.000 1.143 106 F CA 0.701 58.486 58.000 -0.357 0.000 1.356 106 F CB 0.486 39.329 39.000 -0.261 0.000 1.055 106 F HN 0.275 nan 8.300 nan 0.000 0.606 107 V N 2.937 122.071 119.914 -1.301 0.000 3.161 107 V HA 0.139 4.284 4.120 0.041 0.000 0.221 107 V C 0.101 175.561 176.094 -1.057 0.000 1.296 107 V CA 0.987 62.779 62.300 -0.845 0.000 1.306 107 V CB 0.633 32.167 31.823 -0.482 0.000 1.171 107 V HN 1.102 nan 8.190 nan 0.000 0.513 108 c N -1.337 116.485 118.600 -1.296 0.000 3.259 108 c HA 0.672 5.267 4.570 0.041 0.000 0.344 108 c C -0.933 172.963 174.090 -0.324 0.000 1.401 108 c CA -0.966 54.968 56.329 -0.659 0.000 1.219 108 c CB 1.294 43.622 42.510 -0.303 0.000 1.521 108 c HN 0.504 nan 8.230 nan 0.000 0.455 109 E N 0.588 120.764 120.200 -0.040 0.000 2.212 109 E HA 0.557 4.932 4.350 0.041 0.000 0.270 109 E C 0.527 177.126 176.600 -0.002 0.000 0.956 109 E CA -0.174 56.182 56.400 -0.074 0.000 0.825 109 E CB 1.925 31.552 29.700 -0.121 0.000 1.167 109 E HN 1.173 nan 8.360 nan 0.000 0.400 110 G N 1.695 110.543 108.800 0.080 0.000 2.614 110 G HA2 -0.023 3.962 3.960 0.041 0.000 0.239 110 G HA3 -0.023 3.962 3.960 0.041 0.000 0.239 110 G C 0.126 175.028 174.900 0.003 0.000 1.240 110 G CA -0.020 45.141 45.100 0.102 0.000 0.842 110 G HN 0.734 nan 8.290 nan 0.000 0.584 111 E N -0.518 119.664 120.200 -0.031 0.000 2.485 111 E HA 0.102 4.477 4.350 0.041 0.000 0.213 111 E C 0.775 177.375 176.600 0.000 0.000 0.923 111 E CA -0.075 56.311 56.400 -0.023 0.000 1.054 111 E CB 0.741 30.413 29.700 -0.048 0.000 1.077 111 E HN 0.359 nan 8.360 nan 0.000 0.509 112 S N 1.068 116.769 115.700 0.001 0.000 2.652 112 S HA 0.211 4.706 4.470 0.041 0.000 0.270 112 S C -0.343 174.372 174.600 0.192 0.000 1.243 112 S CA -0.652 57.583 58.200 0.059 0.000 0.999 112 S CB 0.843 64.038 63.200 -0.008 0.000 0.973 112 S HN 0.047 nan 8.310 nan 0.000 0.544 113 D N 1.734 122.243 120.400 0.182 0.000 2.193 113 D HA 0.222 4.887 4.640 0.041 0.000 0.249 113 D C -0.032 176.369 176.300 0.169 0.000 1.034 113 D CA -0.398 53.692 54.000 0.151 0.000 0.902 113 D CB 0.675 41.518 40.800 0.071 0.000 1.182 113 D HN 0.463 nan 8.370 nan 0.000 0.436 114 E N 1.309 121.487 120.200 -0.037 0.000 2.392 114 E HA 0.155 4.530 4.350 0.041 0.000 0.264 114 E C -1.981 174.545 176.600 -0.123 0.000 1.024 114 E CA -1.120 55.087 56.400 -0.322 0.000 0.903 114 E CB 0.136 29.607 29.700 -0.383 0.000 0.963 114 E HN 0.087 nan 8.360 nan 0.000 0.432 115 P HA 0.015 nan 4.420 nan 0.000 0.267 115 P C -0.519 176.757 177.300 -0.040 0.000 1.200 115 P CA 0.445 63.531 63.100 -0.025 0.000 0.772 115 P CB 0.644 32.344 31.700 -0.001 0.000 0.855 116 K N 0.000 120.390 120.400 -0.017 0.000 2.780 116 K HA 0.000 4.345 4.320 0.041 0.000 0.191 116 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 116 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543