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 1j2v_1_A DATA FIRST_RESID 2 DATA SEQUENCE IIVYTTFPDW ESAEKVVKTL LKERXIACAN LREHRAFYWW EGKIEEDKEV DATA SEQUENCE GAILKTREDL WEELKERIKE LHPYDVPAII RIDVDDVNED YLKWLIEETK DATA SEQUENCE K 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.185 176.117 0.113 0.000 1.063 2 I CA 0.000 61.347 61.300 0.078 0.000 1.566 2 I CB 0.000 38.035 38.000 0.058 0.000 1.214 3 I N 3.335 123.961 120.570 0.093 0.000 2.441 3 I HA 0.600 4.775 4.170 0.007 0.000 0.295 3 I C -0.424 175.781 176.117 0.147 0.000 0.994 3 I CA -0.971 60.404 61.300 0.124 0.000 1.144 3 I CB 1.826 39.882 38.000 0.092 0.000 1.314 3 I HN 0.389 nan 8.210 nan 0.000 0.445 4 V N 7.141 127.180 119.914 0.208 0.000 2.407 4 V HA 0.295 4.420 4.120 0.007 0.000 0.291 4 V C -0.949 175.309 176.094 0.274 0.000 1.018 4 V CA -0.800 61.657 62.300 0.262 0.000 0.842 4 V CB 1.801 33.809 31.823 0.309 0.000 0.996 4 V HN 0.543 nan 8.190 nan 0.000 0.426 5 Y N 3.861 124.222 120.300 0.101 0.000 2.331 5 Y HA 0.728 5.285 4.550 0.010 0.000 0.338 5 Y C 0.074 175.992 175.900 0.031 0.000 0.992 5 Y CA -0.190 57.950 58.100 0.065 0.000 1.121 5 Y CB 1.817 40.298 38.460 0.036 0.000 1.184 5 Y HN 0.670 nan 8.280 nan 0.000 0.469 6 T N 4.078 118.324 114.554 -0.514 0.000 2.883 6 T HA 0.637 4.992 4.350 0.007 0.000 0.301 6 T C -1.189 173.058 174.700 -0.755 0.000 1.158 6 T CA -0.422 61.317 62.100 -0.602 0.000 1.007 6 T CB 1.225 69.839 68.868 -0.424 0.000 1.186 6 T HN 0.648 nan 8.240 nan 0.000 0.499 7 T N 2.988 117.158 114.554 -0.640 0.000 2.912 7 T HA 0.767 5.121 4.350 0.007 0.000 0.288 7 T C -1.264 173.148 174.700 -0.479 0.000 1.030 7 T CA -0.295 61.562 62.100 -0.405 0.000 1.020 7 T CB 0.709 69.495 68.868 -0.137 0.000 1.056 7 T HN 0.417 nan 8.240 nan 0.000 0.480 8 F N 1.151 121.005 119.950 -0.159 0.000 2.579 8 F HA 0.437 4.968 4.527 0.007 0.000 0.324 8 F C -1.752 173.796 175.800 -0.421 0.000 1.058 8 F CA -2.422 55.343 58.000 -0.392 0.000 0.944 8 F CB 1.493 40.251 39.000 -0.404 0.000 1.245 8 F HN 0.339 nan 8.300 nan 0.000 0.477 9 P HA -0.050 nan 4.420 nan 0.000 0.215 9 P C -0.921 176.290 177.300 -0.149 0.000 1.157 9 P CA 1.571 64.537 63.100 -0.222 0.000 0.863 9 P CB 0.086 31.619 31.700 -0.279 0.000 0.787 10 D N -5.044 115.255 120.400 -0.168 0.000 2.643 10 D HA 0.091 4.735 4.640 0.007 0.000 0.283 10 D C 0.048 176.249 176.300 -0.166 0.000 1.242 10 D CA -0.896 53.021 54.000 -0.138 0.000 0.863 10 D CB -0.429 40.344 40.800 -0.045 0.000 1.382 10 D HN -0.148 nan 8.370 nan 0.000 0.444 11 W N 0.277 121.514 121.300 -0.106 0.000 2.363 11 W HA -0.016 4.650 4.660 0.009 0.000 0.296 11 W C 2.072 178.486 176.519 -0.176 0.000 1.212 11 W CA 1.053 58.322 57.345 -0.127 0.000 1.260 11 W CB -0.045 29.364 29.460 -0.086 0.000 1.131 11 W HN 0.516 nan 8.180 nan 0.000 0.530 12 E N 0.275 120.516 120.200 0.068 0.000 2.026 12 E HA -0.317 4.037 4.350 0.007 0.000 0.206 12 E C 2.302 178.821 176.600 -0.134 0.000 1.028 12 E CA 2.587 58.970 56.400 -0.028 0.000 0.845 12 E CB -0.566 29.111 29.700 -0.039 0.000 0.772 12 E HN 0.264 nan 8.360 nan 0.000 0.462 13 S N 0.647 116.219 115.700 -0.214 0.000 2.382 13 S HA -0.135 4.339 4.470 0.007 0.000 0.228 13 S C 2.189 176.377 174.600 -0.686 0.000 1.027 13 S CA 1.132 59.125 58.200 -0.345 0.000 0.991 13 S CB -0.313 62.699 63.200 -0.313 0.000 0.823 13 S HN 0.370 nan 8.310 nan 0.000 0.469 14 A N 2.356 124.644 122.820 -0.886 0.000 1.865 14 A HA -0.162 4.162 4.320 0.007 0.000 0.217 14 A C 2.209 179.394 177.584 -0.664 0.000 1.191 14 A CA 1.704 52.901 52.037 -1.399 0.000 0.623 14 A CB -0.838 17.710 19.000 -0.752 0.000 0.826 14 A HN 0.702 nan 8.150 nan 0.000 0.444 15 E N -0.747 119.286 120.200 -0.278 0.000 2.072 15 E HA -0.196 4.158 4.350 0.007 0.000 0.191 15 E C 2.110 178.622 176.600 -0.146 0.000 0.985 15 E CA 1.117 57.448 56.400 -0.115 0.000 0.801 15 E CB -0.136 29.555 29.700 -0.015 0.000 0.750 15 E HN 0.332 nan 8.360 nan 0.000 0.452 16 K N 1.301 121.591 120.400 -0.183 0.000 2.002 16 K HA -0.120 4.205 4.320 0.007 0.000 0.209 16 K C 2.075 178.589 176.600 -0.143 0.000 1.048 16 K CA 1.022 57.224 56.287 -0.141 0.000 0.930 16 K CB -0.757 31.659 32.500 -0.140 0.000 0.714 16 K HN 0.002 nan 8.250 nan 0.000 0.438 17 V N 0.357 120.134 119.914 -0.229 0.000 2.295 17 V HA -0.208 3.916 4.120 0.007 0.000 0.246 17 V C 2.478 178.535 176.094 -0.061 0.000 1.049 17 V CA 1.674 63.898 62.300 -0.126 0.000 1.024 17 V CB -0.335 31.431 31.823 -0.096 0.000 0.648 17 V HN 0.066 nan 8.190 nan 0.000 0.447 18 V N -0.510 119.335 119.914 -0.115 0.000 2.343 18 V HA -0.264 3.860 4.120 0.007 0.000 0.247 18 V C 2.420 178.517 176.094 0.004 0.000 1.051 18 V CA 2.056 64.348 62.300 -0.014 0.000 1.036 18 V CB -0.597 31.220 31.823 -0.010 0.000 0.654 18 V HN 0.509 nan 8.190 nan 0.000 0.451 19 K N -0.718 119.670 120.400 -0.020 0.000 2.155 19 K HA -0.110 4.214 4.320 0.007 0.000 0.203 19 K C 2.256 178.853 176.600 -0.004 0.000 1.052 19 K CA 1.574 57.858 56.287 -0.004 0.000 0.948 19 K CB -0.288 32.204 32.500 -0.012 0.000 0.728 19 K HN 0.433 nan 8.250 nan 0.000 0.448 20 T N 1.955 116.500 114.554 -0.015 0.000 2.708 20 T HA -0.111 4.244 4.350 0.007 0.000 0.266 20 T C 1.765 176.466 174.700 0.002 0.000 1.037 20 T CA 1.081 63.176 62.100 -0.009 0.000 1.146 20 T CB -0.151 68.708 68.868 -0.014 0.000 0.865 20 T HN 0.116 nan 8.240 nan 0.000 0.435 21 L N 0.299 121.530 121.223 0.014 0.000 2.042 21 L HA -0.077 4.268 4.340 0.007 0.000 0.210 21 L C 2.528 179.409 176.870 0.018 0.000 1.076 21 L CA 1.192 56.047 54.840 0.024 0.000 0.749 21 L CB -0.636 41.453 42.059 0.050 0.000 0.893 21 L HN 0.257 nan 8.230 nan 0.000 0.432 22 L N -0.438 120.799 121.223 0.023 0.000 2.027 22 L HA -0.206 4.138 4.340 0.007 0.000 0.206 22 L C 2.791 179.662 176.870 0.002 0.000 1.074 22 L CA 1.314 56.166 54.840 0.019 0.000 0.745 22 L CB -0.416 41.665 42.059 0.036 0.000 0.898 22 L HN 0.218 nan 8.230 nan 0.000 0.433 23 K N 0.274 120.675 120.400 0.002 0.000 1.987 23 K HA -0.251 4.074 4.320 0.007 0.000 0.216 23 K C 1.797 178.390 176.600 -0.012 0.000 1.051 23 K CA 1.903 58.187 56.287 -0.005 0.000 0.942 23 K CB -0.418 32.078 32.500 -0.005 0.000 0.722 23 K HN 0.393 nan 8.250 nan 0.000 0.444 24 E N 0.904 121.099 120.200 -0.010 0.000 2.396 24 E HA -0.102 4.253 4.350 0.007 0.000 0.200 24 E C -0.112 176.476 176.600 -0.020 0.000 1.023 24 E CA 0.179 56.571 56.400 -0.014 0.000 0.857 24 E CB -0.122 29.572 29.700 -0.010 0.000 0.775 24 E HN 0.192 nan 8.360 nan 0.000 0.525 28 A N 1.922 124.735 122.820 -0.013 0.000 1.901 28 A HA 0.484 4.809 4.320 0.007 0.000 0.210 28 A C 0.817 178.504 177.584 0.172 0.000 1.208 28 A CA 1.114 53.096 52.037 -0.091 0.000 0.644 28 A CB -0.170 18.606 19.000 -0.373 0.000 0.863 28 A HN 0.965 nan 8.150 nan 0.000 0.454 29 C N -1.884 117.579 119.300 0.270 0.000 3.090 29 C HA 0.797 5.261 4.460 0.007 0.000 0.305 29 C C -0.697 174.430 174.990 0.229 0.000 1.292 29 C CA -0.014 59.190 59.018 0.311 0.000 1.482 29 C CB 1.121 29.125 27.740 0.441 0.000 1.897 29 C HN 0.965 nan 8.230 nan 0.000 0.469 30 A N 3.596 126.535 122.820 0.198 0.000 2.449 30 A HA 0.803 5.128 4.320 0.007 0.000 0.302 30 A C -1.187 176.501 177.584 0.175 0.000 1.048 30 A CA -0.548 51.599 52.037 0.183 0.000 0.708 30 A CB 1.009 20.106 19.000 0.163 0.000 1.274 30 A HN 0.929 nan 8.150 nan 0.000 0.410 31 N N 1.157 119.966 118.700 0.182 0.000 2.491 31 N HA 0.520 5.264 4.740 0.007 0.000 0.274 31 N C -1.583 174.045 175.510 0.197 0.000 1.023 31 N CA -0.513 52.642 53.050 0.174 0.000 0.902 31 N CB 1.544 40.120 38.487 0.148 0.000 1.267 31 N HN 0.393 nan 8.380 nan 0.000 0.503 32 L N 2.765 124.119 121.223 0.219 0.000 2.331 32 L HA 0.607 4.951 4.340 0.007 0.000 0.275 32 L C 0.097 177.109 176.870 0.238 0.000 1.022 32 L CA -0.545 54.412 54.840 0.194 0.000 0.812 32 L CB 0.907 43.079 42.059 0.188 0.000 1.257 32 L HN 0.567 nan 8.230 nan 0.000 0.435 33 R N 1.693 122.254 120.500 0.102 0.000 2.579 33 R HA 0.385 4.730 4.340 0.007 0.000 0.260 33 R C -1.087 175.212 176.300 -0.002 0.000 1.103 33 R CA -0.588 55.609 56.100 0.163 0.000 0.942 33 R CB 0.930 31.349 30.300 0.199 0.000 1.251 33 R HN 0.673 nan 8.270 nan 0.000 0.450 34 E N 3.239 123.435 120.200 -0.006 0.000 2.425 34 E HA 0.133 4.488 4.350 0.007 0.000 0.258 34 E C -0.219 176.389 176.600 0.015 0.000 1.151 34 E CA 0.306 56.628 56.400 -0.131 0.000 0.958 34 E CB 0.454 30.167 29.700 0.021 0.000 0.968 34 E HN 0.703 nan 8.360 nan 0.000 0.451 35 H N -1.194 117.890 119.070 0.024 0.000 3.024 35 H HA 0.319 4.879 4.556 0.006 0.000 0.324 35 H C -1.082 174.280 175.328 0.056 0.000 1.347 35 H CA -1.175 54.913 56.048 0.068 0.000 1.182 35 H CB 0.807 30.627 29.762 0.097 0.000 1.889 35 H HN 0.340 nan 8.280 nan 0.000 0.528 36 R N 1.483 122.158 120.500 0.292 0.000 2.207 36 R HA 0.549 4.893 4.340 0.007 0.000 0.334 36 R C -0.324 176.113 176.300 0.228 0.000 1.013 36 R CA -0.512 55.675 56.100 0.144 0.000 0.858 36 R CB 1.590 31.940 30.300 0.084 0.000 1.094 36 R HN 0.600 nan 8.270 nan 0.000 0.457 37 A N 4.028 126.931 122.820 0.139 0.000 2.328 37 A HA 0.548 4.873 4.320 0.007 0.000 0.284 37 A C -0.785 176.826 177.584 0.044 0.000 1.160 37 A CA -0.280 51.896 52.037 0.232 0.000 0.818 37 A CB 0.097 19.242 19.000 0.242 0.000 1.087 37 A HN 0.586 nan 8.150 nan 0.000 0.504 38 F N 3.188 123.267 119.950 0.216 0.000 2.434 38 F HA 0.526 5.058 4.527 0.007 0.000 0.355 38 F C -0.341 175.550 175.800 0.152 0.000 1.115 38 F CA -0.344 57.708 58.000 0.086 0.000 1.010 38 F CB 1.164 40.168 39.000 0.007 0.000 1.234 38 F HN 0.625 nan 8.300 nan 0.000 0.439 39 Y N -0.896 119.436 120.300 0.053 0.000 2.597 39 Y HA 0.574 5.129 4.550 0.007 0.000 0.340 39 Y C -1.369 174.578 175.900 0.077 0.000 1.097 39 Y CA -2.962 55.181 58.100 0.071 0.000 1.037 39 Y CB 0.641 39.167 38.460 0.111 0.000 1.305 39 Y HN 0.414 nan 8.280 nan 0.000 0.463 40 W N 3.298 124.740 121.300 0.238 0.000 2.419 40 W HA 0.257 4.920 4.660 0.006 0.000 0.312 40 W C -0.674 176.039 176.519 0.324 0.000 1.323 40 W CA -0.100 57.346 57.345 0.168 0.000 1.293 40 W CB 0.569 30.114 29.460 0.141 0.000 1.324 40 W HN 0.538 nan 8.180 nan 0.000 0.512 41 W N 6.387 127.817 121.300 0.217 0.000 2.900 41 W HA 0.146 4.806 4.660 0.000 0.000 0.336 41 W C 0.542 177.151 176.519 0.149 0.000 1.064 41 W CA -0.832 56.600 57.345 0.146 0.000 1.237 41 W CB 1.410 30.852 29.460 -0.030 0.000 1.391 41 W HN 0.635 nan 8.180 nan 0.000 0.468 42 E N 2.332 122.261 120.200 -0.451 0.000 3.626 42 E HA -0.310 4.044 4.350 0.007 0.000 0.491 42 E C 1.321 177.891 176.600 -0.050 0.000 1.665 42 E CA 2.352 58.552 56.400 -0.334 0.000 1.182 42 E CB -1.246 28.174 29.700 -0.466 0.000 1.106 42 E HN 0.646 nan 8.360 nan 0.000 0.367 43 G N 1.585 110.395 108.800 0.015 0.000 3.371 43 G HA2 0.233 4.197 3.960 0.007 0.000 0.248 43 G HA3 0.233 4.197 3.960 0.007 0.000 0.248 43 G C -0.241 174.759 174.900 0.166 0.000 1.161 43 G CA 0.440 45.589 45.100 0.082 0.000 0.796 43 G HN 0.341 nan 8.290 nan 0.000 0.539 44 K N -1.097 119.439 120.400 0.227 0.000 2.642 44 K HA 0.391 4.715 4.320 0.007 0.000 0.290 44 K C -1.490 175.081 176.600 -0.048 0.000 1.006 44 K CA -1.096 55.274 56.287 0.139 0.000 0.869 44 K CB 0.820 33.349 32.500 0.048 0.000 1.499 44 K HN -0.103 nan 8.250 nan 0.000 0.403 45 I N 2.242 122.606 120.570 -0.342 0.000 2.347 45 I HA 0.087 4.261 4.170 0.007 0.000 0.294 45 I C 0.319 176.234 176.117 -0.337 0.000 1.090 45 I CA -0.060 60.902 61.300 -0.563 0.000 1.314 45 I CB 0.605 38.220 38.000 -0.641 0.000 1.423 45 I HN 0.426 nan 8.210 nan 0.000 0.503 46 E N 6.433 126.384 120.200 -0.415 0.000 2.314 46 E HA 0.385 4.739 4.350 0.007 0.000 0.262 46 E C -0.626 175.715 176.600 -0.431 0.000 1.093 46 E CA -0.337 55.812 56.400 -0.418 0.000 0.908 46 E CB 1.447 30.831 29.700 -0.527 0.000 1.091 46 E HN 0.495 nan 8.360 nan 0.000 0.425 47 E N 1.641 121.641 120.200 -0.335 0.000 2.281 47 E HA 0.183 4.537 4.350 0.007 0.000 0.266 47 E C -1.313 175.131 176.600 -0.261 0.000 0.893 47 E CA -0.484 55.672 56.400 -0.407 0.000 0.798 47 E CB 1.334 30.766 29.700 -0.446 0.000 1.245 47 E HN 0.419 nan 8.360 nan 0.000 0.410 48 D N 1.691 121.976 120.400 -0.192 0.000 2.744 48 D HA 0.359 5.004 4.640 0.007 0.000 0.304 48 D C -0.945 175.300 176.300 -0.092 0.000 1.179 48 D CA -0.898 53.042 54.000 -0.100 0.000 1.024 48 D CB 0.887 41.673 40.800 -0.024 0.000 1.453 48 D HN 0.063 nan 8.370 nan 0.000 0.529 49 K N -0.371 119.988 120.400 -0.068 0.000 2.159 49 K HA 0.487 4.811 4.320 0.007 0.000 0.266 49 K C -0.769 175.751 176.600 -0.133 0.000 0.975 49 K CA -0.245 55.992 56.287 -0.084 0.000 0.865 49 K CB 1.040 33.507 32.500 -0.055 0.000 1.087 49 K HN 0.417 nan 8.250 nan 0.000 0.446 50 E N 1.670 121.710 120.200 -0.266 0.000 2.423 50 E HA 0.461 4.816 4.350 0.007 0.000 0.269 50 E C -1.150 175.076 176.600 -0.623 0.000 0.948 50 E CA -1.331 54.829 56.400 -0.400 0.000 0.802 50 E CB 2.170 31.637 29.700 -0.389 0.000 1.339 50 E HN 0.215 nan 8.360 nan 0.000 0.445 51 V N 1.410 121.003 119.914 -0.536 0.000 2.325 51 V HA 0.379 4.503 4.120 0.007 0.000 0.280 51 V C 0.203 176.145 176.094 -0.253 0.000 1.016 51 V CA -0.711 61.232 62.300 -0.595 0.000 0.818 51 V CB 1.124 32.424 31.823 -0.872 0.000 1.019 51 V HN 0.737 nan 8.190 nan 0.000 0.434 52 G N 3.315 112.052 108.800 -0.106 0.000 2.444 52 G HA2 0.648 4.612 3.960 0.007 0.000 0.268 52 G HA3 0.648 4.612 3.960 0.007 0.000 0.268 52 G C -0.232 174.809 174.900 0.234 0.000 1.203 52 G CA 0.108 45.362 45.100 0.257 0.000 0.835 52 G HN 1.067 nan 8.290 nan 0.000 0.543 53 A N 1.445 124.394 122.820 0.215 0.000 2.371 53 A HA 0.717 5.042 4.320 0.007 0.000 0.311 53 A C -0.502 177.295 177.584 0.356 0.000 1.068 53 A CA -0.641 51.565 52.037 0.283 0.000 0.744 53 A CB 1.169 20.394 19.000 0.375 0.000 1.239 53 A HN 0.635 nan 8.150 nan 0.000 0.435 54 I N 3.489 124.247 120.570 0.313 0.000 2.359 54 I HA 0.265 4.439 4.170 0.007 0.000 0.284 54 I C -0.790 175.466 176.117 0.233 0.000 1.018 54 I CA -0.145 61.327 61.300 0.287 0.000 1.173 54 I CB 0.951 39.076 38.000 0.208 0.000 1.326 54 I HN 0.487 nan 8.210 nan 0.000 0.462 55 L N 6.928 128.288 121.223 0.229 0.000 2.325 55 L HA 0.522 4.867 4.340 0.007 0.000 0.279 55 L C -0.234 176.756 176.870 0.200 0.000 1.054 55 L CA -0.740 54.223 54.840 0.205 0.000 0.804 55 L CB 1.029 43.203 42.059 0.193 0.000 1.200 55 L HN 0.492 nan 8.230 nan 0.000 0.436 56 K N 1.874 122.394 120.400 0.200 0.000 2.502 56 K HA 0.650 4.975 4.320 0.007 0.000 0.254 56 K C -0.614 176.082 176.600 0.161 0.000 0.947 56 K CA -0.494 55.916 56.287 0.205 0.000 0.834 56 K CB 2.466 35.131 32.500 0.274 0.000 1.112 56 K HN 0.570 nan 8.250 nan 0.000 0.427 57 T N 0.476 115.111 114.554 0.136 0.000 2.612 57 T HA 0.354 4.708 4.350 0.007 0.000 0.296 57 T C -1.118 173.630 174.700 0.079 0.000 1.148 57 T CA -0.825 61.325 62.100 0.083 0.000 1.077 57 T CB 0.984 69.897 68.868 0.076 0.000 1.591 57 T HN 0.496 nan 8.240 nan 0.000 0.479 58 R N 1.654 122.187 120.500 0.055 0.000 2.490 58 R HA 0.292 4.637 4.340 0.007 0.000 0.278 58 R C 1.577 177.934 176.300 0.095 0.000 1.069 58 R CA -0.402 55.731 56.100 0.055 0.000 1.080 58 R CB 0.612 30.928 30.300 0.027 0.000 1.030 58 R HN 0.739 nan 8.270 nan 0.000 0.491 59 E N 2.429 122.682 120.200 0.088 0.000 2.110 59 E HA -0.248 4.106 4.350 0.007 0.000 0.193 59 E C 0.931 177.618 176.600 0.144 0.000 0.988 59 E CA 1.484 57.952 56.400 0.113 0.000 0.804 59 E CB -0.173 29.566 29.700 0.065 0.000 0.745 59 E HN 0.706 nan 8.360 nan 0.000 0.458 60 D N 1.729 122.187 120.400 0.096 0.000 2.265 60 D HA -0.174 4.470 4.640 0.007 0.000 0.208 60 D C 1.970 178.325 176.300 0.092 0.000 0.977 60 D CA 0.712 54.765 54.000 0.087 0.000 0.871 60 D CB -0.253 40.576 40.800 0.049 0.000 0.925 60 D HN 0.295 nan 8.370 nan 0.000 0.485 61 L N -0.544 120.738 121.223 0.097 0.000 2.418 61 L HA 0.049 4.393 4.340 0.007 0.000 0.218 61 L C 2.493 179.409 176.870 0.076 0.000 1.125 61 L CA -0.109 54.771 54.840 0.066 0.000 0.835 61 L CB -0.534 41.553 42.059 0.047 0.000 0.953 61 L HN 0.193 nan 8.230 nan 0.000 0.454 62 W N 2.661 123.970 121.300 0.014 0.000 2.277 62 W HA -0.399 4.269 4.660 0.013 0.000 0.327 62 W C 2.165 178.692 176.519 0.014 0.000 1.284 62 W CA 2.580 59.936 57.345 0.018 0.000 1.277 62 W CB -0.093 29.378 29.460 0.018 0.000 1.141 62 W HN 0.369 nan 8.180 nan 0.000 0.482 63 E N 1.130 121.131 120.200 -0.332 0.000 2.012 63 E HA -0.342 4.012 4.350 0.007 0.000 0.197 63 E C 2.111 178.506 176.600 -0.341 0.000 1.007 63 E CA 2.994 59.159 56.400 -0.392 0.000 0.816 63 E CB -1.260 28.382 29.700 -0.096 0.000 0.762 63 E HN 0.590 nan 8.360 nan 0.000 0.451 64 E N 0.230 120.319 120.200 -0.184 0.000 2.153 64 E HA -0.207 4.147 4.350 0.007 0.000 0.194 64 E C 2.246 178.752 176.600 -0.157 0.000 0.988 64 E CA 1.262 57.580 56.400 -0.137 0.000 0.811 64 E CB -0.474 29.181 29.700 -0.074 0.000 0.746 64 E HN 0.375 nan 8.360 nan 0.000 0.466 65 L N 1.668 122.778 121.223 -0.188 0.000 2.027 65 L HA -0.092 4.253 4.340 0.007 0.000 0.206 65 L C 2.470 179.194 176.870 -0.243 0.000 1.074 65 L CA 2.024 56.769 54.840 -0.158 0.000 0.745 65 L CB -0.522 41.481 42.059 -0.093 0.000 0.898 65 L HN 0.050 nan 8.230 nan 0.000 0.433 66 K N -0.427 119.680 120.400 -0.487 0.000 2.063 66 K HA -0.233 4.092 4.320 0.007 0.000 0.208 66 K C 1.932 178.363 176.600 -0.281 0.000 1.048 66 K CA 1.957 57.928 56.287 -0.526 0.000 0.928 66 K CB -0.142 31.808 32.500 -0.917 0.000 0.713 66 K HN 0.511 nan 8.250 nan 0.000 0.442 67 E N -0.027 120.026 120.200 -0.244 0.000 2.031 67 E HA -0.221 4.134 4.350 0.007 0.000 0.193 67 E C 2.155 178.701 176.600 -0.089 0.000 0.994 67 E CA 1.053 57.369 56.400 -0.140 0.000 0.800 67 E CB -0.100 29.529 29.700 -0.118 0.000 0.752 67 E HN 0.097 nan 8.360 nan 0.000 0.447 68 R N 1.121 121.571 120.500 -0.084 0.000 2.117 68 R HA -0.119 4.225 4.340 0.007 0.000 0.243 68 R C 1.935 178.230 176.300 -0.008 0.000 1.143 68 R CA 1.286 57.363 56.100 -0.039 0.000 0.968 68 R CB -0.538 29.742 30.300 -0.033 0.000 0.863 68 R HN 0.258 nan 8.270 nan 0.000 0.444 69 I N -0.060 120.501 120.570 -0.015 0.000 2.353 69 I HA -0.218 3.956 4.170 0.007 0.000 0.248 69 I C 2.122 178.273 176.117 0.057 0.000 1.119 69 I CA 1.049 62.377 61.300 0.045 0.000 1.417 69 I CB -0.236 37.774 38.000 0.017 0.000 1.078 69 I HN 0.132 nan 8.210 nan 0.000 0.421 70 K N 0.985 121.382 120.400 -0.005 0.000 2.044 70 K HA -0.230 4.094 4.320 0.007 0.000 0.210 70 K C 1.901 178.527 176.600 0.043 0.000 1.049 70 K CA 1.769 58.059 56.287 0.006 0.000 0.927 70 K CB -0.172 32.311 32.500 -0.028 0.000 0.713 70 K HN 0.406 nan 8.250 nan 0.000 0.443 71 E N 0.318 120.534 120.200 0.026 0.000 2.268 71 E HA -0.108 4.247 4.350 0.007 0.000 0.195 71 E C 1.779 178.407 176.600 0.047 0.000 0.995 71 E CA 0.699 57.117 56.400 0.030 0.000 0.836 71 E CB 0.116 29.822 29.700 0.010 0.000 0.763 71 E HN 0.271 nan 8.360 nan 0.000 0.491 72 L N -0.352 120.913 121.223 0.070 0.000 2.515 72 L HA 0.104 4.448 4.340 0.007 0.000 0.223 72 L C 1.216 178.146 176.870 0.101 0.000 1.079 72 L CA -0.157 54.727 54.840 0.072 0.000 0.857 72 L CB 0.073 42.172 42.059 0.068 0.000 1.050 72 L HN 0.195 nan 8.230 nan 0.000 0.476 73 H N 2.023 121.131 119.070 0.064 0.000 2.848 73 H HA 0.028 4.587 4.556 0.006 0.000 0.341 73 H C -1.614 173.740 175.328 0.043 0.000 1.060 73 H CA -0.947 55.146 56.048 0.076 0.000 1.444 73 H CB 1.818 31.596 29.762 0.028 0.000 1.446 73 H HN -0.146 nan 8.280 nan 0.000 0.583 74 P HA -0.126 nan 4.420 nan 0.000 0.218 74 P C -0.286 177.088 177.300 0.123 0.000 1.149 74 P CA 1.132 64.163 63.100 -0.115 0.000 0.817 74 P CB 0.030 31.539 31.700 -0.317 0.000 0.785 75 Y N 0.109 120.578 120.300 0.282 0.000 2.377 75 Y HA 0.000 4.552 4.550 0.003 0.000 0.330 75 Y C 1.785 177.786 175.900 0.169 0.000 1.108 75 Y CA -1.102 57.150 58.100 0.253 0.000 1.308 75 Y CB -0.271 38.346 38.460 0.261 0.000 1.216 75 Y HN -0.055 nan 8.280 nan 0.000 0.518 76 D N 1.744 122.316 120.400 0.286 0.000 2.218 76 D HA -0.103 4.542 4.640 0.007 0.000 0.204 76 D C -0.384 175.993 176.300 0.129 0.000 0.976 76 D CA 1.044 55.151 54.000 0.178 0.000 0.853 76 D CB 0.373 41.267 40.800 0.157 0.000 0.939 76 D HN 0.232 nan 8.370 nan 0.000 0.481 77 V N 1.907 121.886 119.914 0.108 0.000 2.516 77 V HA 0.239 4.363 4.120 0.007 0.000 0.271 77 V C -2.237 173.805 176.094 -0.086 0.000 0.992 77 V CA -1.257 61.055 62.300 0.020 0.000 0.857 77 V CB 1.875 33.718 31.823 0.033 0.000 1.047 77 V HN -0.069 nan 8.190 nan 0.000 0.455 78 P HA 0.316 nan 4.420 nan 0.000 0.270 78 P C -0.513 176.602 177.300 -0.308 0.000 1.223 78 P CA 0.011 62.804 63.100 -0.511 0.000 0.785 78 P CB 0.759 31.948 31.700 -0.851 0.000 0.923 79 A N 2.395 125.016 122.820 -0.332 0.000 2.260 79 A HA 0.567 4.892 4.320 0.007 0.000 0.308 79 A C -0.294 177.176 177.584 -0.190 0.000 1.254 79 A CA -0.403 51.517 52.037 -0.194 0.000 0.874 79 A CB -0.306 18.580 19.000 -0.190 0.000 1.153 79 A HN 0.449 nan 8.150 nan 0.000 0.527 80 I N 4.274 124.814 120.570 -0.051 0.000 2.495 80 I HA 0.296 4.470 4.170 0.007 0.000 0.277 80 I C -0.936 175.323 176.117 0.237 0.000 1.045 80 I CA 0.080 61.414 61.300 0.058 0.000 1.135 80 I CB 1.044 39.064 38.000 0.032 0.000 1.241 80 I HN 0.501 nan 8.210 nan 0.000 0.469 81 I N 5.674 126.366 120.570 0.202 0.000 2.362 81 I HA 0.415 4.590 4.170 0.007 0.000 0.289 81 I C 0.169 176.359 176.117 0.123 0.000 0.994 81 I CA -0.567 60.832 61.300 0.164 0.000 1.158 81 I CB 1.575 39.669 38.000 0.157 0.000 1.315 81 I HN 0.520 nan 8.210 nan 0.000 0.451 82 R N 7.551 127.963 120.500 -0.146 0.000 2.294 82 R HA 0.565 4.910 4.340 0.007 0.000 0.319 82 R C -1.380 174.781 176.300 -0.232 0.000 0.984 82 R CA -0.491 55.409 56.100 -0.334 0.000 0.861 82 R CB 0.957 30.522 30.300 -1.225 0.000 1.104 82 R HN 0.516 nan 8.270 nan 0.000 0.451 83 I N 4.756 125.262 120.570 -0.106 0.000 2.411 83 I HA 0.204 4.378 4.170 0.007 0.000 0.284 83 I C -0.526 175.556 176.117 -0.059 0.000 1.012 83 I CA -0.806 60.447 61.300 -0.077 0.000 1.119 83 I CB 1.546 39.526 38.000 -0.032 0.000 1.261 83 I HN 0.668 nan 8.210 nan 0.000 0.448 84 D N 5.384 125.737 120.400 -0.079 0.000 2.399 84 D HA 0.149 4.794 4.640 0.007 0.000 0.241 84 D C 0.063 176.355 176.300 -0.013 0.000 1.133 84 D CA 0.006 53.978 54.000 -0.046 0.000 0.890 84 D CB 2.116 42.880 40.800 -0.060 0.000 1.201 84 D HN 0.075 nan 8.370 nan 0.000 0.432 85 V N 2.721 122.644 119.914 0.014 0.000 2.383 85 V HA 0.020 4.145 4.120 0.007 0.000 0.275 85 V C 1.179 177.286 176.094 0.021 0.000 1.036 85 V CA -0.408 61.908 62.300 0.027 0.000 0.889 85 V CB 1.356 33.215 31.823 0.061 0.000 0.985 85 V HN 0.448 nan 8.190 nan 0.000 0.459 86 D N 2.743 123.150 120.400 0.011 0.000 2.371 86 D HA 0.027 4.671 4.640 0.007 0.000 0.221 86 D C 0.254 176.564 176.300 0.017 0.000 0.986 86 D CA 0.851 54.856 54.000 0.009 0.000 0.899 86 D CB 0.561 41.361 40.800 0.000 0.000 0.902 86 D HN 0.600 nan 8.370 nan 0.000 0.530 87 D N -0.419 119.997 120.400 0.027 0.000 2.842 87 D HA 0.118 4.763 4.640 0.007 0.000 0.248 87 D C -1.856 174.473 176.300 0.047 0.000 1.140 87 D CA -0.357 53.663 54.000 0.034 0.000 0.728 87 D CB 2.282 43.095 40.800 0.022 0.000 1.595 87 D HN -0.177 nan 8.370 nan 0.000 0.450 88 V N 2.329 122.282 119.914 0.065 0.000 3.048 88 V HA 0.411 4.536 4.120 0.007 0.000 0.303 88 V C -1.102 175.049 176.094 0.095 0.000 1.214 88 V CA -0.755 61.599 62.300 0.091 0.000 0.984 88 V CB 2.134 34.058 31.823 0.169 0.000 1.054 88 V HN 0.688 nan 8.190 nan 0.000 0.430 89 N N 3.278 122.030 118.700 0.086 0.000 2.479 89 N HA 0.043 4.788 4.740 0.007 0.000 0.257 89 N C -0.189 175.396 175.510 0.125 0.000 1.232 89 N CA -0.089 53.009 53.050 0.081 0.000 0.920 89 N CB 1.192 39.703 38.487 0.039 0.000 1.105 89 N HN 0.710 nan 8.380 nan 0.000 0.444 90 E N 0.330 120.584 120.200 0.089 0.000 1.852 90 E HA 0.055 4.409 4.350 0.007 0.000 0.276 90 E C -0.413 176.244 176.600 0.094 0.000 1.163 90 E CA 0.095 56.549 56.400 0.090 0.000 1.117 90 E CB -0.739 28.998 29.700 0.062 0.000 1.124 90 E HN 0.735 nan 8.360 nan 0.000 0.458 91 D N 2.045 122.527 120.400 0.137 0.000 2.034 91 D HA -0.189 4.456 4.640 0.007 0.000 0.239 91 D C 1.155 177.588 176.300 0.221 0.000 1.437 91 D CA -0.200 53.888 54.000 0.147 0.000 1.115 91 D CB -1.031 39.853 40.800 0.141 0.000 2.733 91 D HN 0.270 nan 8.370 nan 0.000 0.258 92 Y N 2.066 122.433 120.300 0.113 0.000 2.062 92 Y HA -0.246 4.308 4.550 0.007 0.000 0.273 92 Y C 2.462 178.554 175.900 0.320 0.000 1.206 92 Y CA 2.906 61.113 58.100 0.178 0.000 1.125 92 Y CB -0.517 37.989 38.460 0.077 0.000 0.951 92 Y HN 0.216 nan 8.280 nan 0.000 0.501 93 L N 0.622 121.968 121.223 0.206 0.000 2.275 93 L HA -0.126 4.218 4.340 0.007 0.000 0.215 93 L C 1.959 178.854 176.870 0.042 0.000 1.119 93 L CA 1.673 56.568 54.840 0.092 0.000 0.790 93 L CB -0.589 41.548 42.059 0.130 0.000 0.919 93 L HN 0.162 nan 8.230 nan 0.000 0.443 94 K N -1.671 118.780 120.400 0.085 0.000 2.116 94 K HA -0.172 4.152 4.320 0.007 0.000 0.203 94 K C 1.863 178.475 176.600 0.020 0.000 1.052 94 K CA 1.458 57.773 56.287 0.047 0.000 0.952 94 K CB -0.406 32.138 32.500 0.073 0.000 0.729 94 K HN 0.506 nan 8.250 nan 0.000 0.446 95 W N 2.065 123.304 121.300 -0.101 0.000 2.402 95 W HA -0.102 4.562 4.660 0.008 0.000 0.286 95 W C 1.548 177.963 176.519 -0.174 0.000 1.221 95 W CA 0.725 57.997 57.345 -0.121 0.000 1.257 95 W CB -0.036 29.348 29.460 -0.126 0.000 1.120 95 W HN -0.024 nan 8.180 nan 0.000 0.551 96 L N 0.263 121.230 121.223 -0.425 0.000 2.131 96 L HA -0.036 4.308 4.340 0.007 0.000 0.206 96 L C 2.287 178.903 176.870 -0.424 0.000 1.087 96 L CA 1.253 55.701 54.840 -0.653 0.000 0.767 96 L CB -0.406 41.486 42.059 -0.279 0.000 0.917 96 L HN 0.006 nan 8.230 nan 0.000 0.441 97 I N 0.259 120.682 120.570 -0.245 0.000 2.226 97 I HA -0.281 3.893 4.170 0.007 0.000 0.245 97 I C 2.471 178.470 176.117 -0.198 0.000 1.100 97 I CA 1.510 62.712 61.300 -0.164 0.000 1.374 97 I CB -0.189 37.758 38.000 -0.087 0.000 1.057 97 I HN 0.386 nan 8.210 nan 0.000 0.413 98 E N 1.356 121.410 120.200 -0.243 0.000 2.072 98 E HA -0.233 4.122 4.350 0.007 0.000 0.191 98 E C 1.909 178.338 176.600 -0.286 0.000 0.985 98 E CA 1.335 57.600 56.400 -0.226 0.000 0.801 98 E CB -0.034 29.543 29.700 -0.206 0.000 0.750 98 E HN 0.274 nan 8.360 nan 0.000 0.452 99 E N 0.269 120.184 120.200 -0.476 0.000 2.478 99 E HA -0.011 4.344 4.350 0.007 0.000 0.198 99 E C 0.085 176.510 176.600 -0.291 0.000 1.046 99 E CA 0.972 57.097 56.400 -0.458 0.000 0.870 99 E CB -0.013 29.205 29.700 -0.803 0.000 0.818 99 E HN 0.399 nan 8.360 nan 0.000 0.527 100 T N -0.212 114.199 114.554 -0.238 0.000 2.797 100 T HA 0.418 4.772 4.350 0.007 0.000 0.279 100 T C -0.002 174.637 174.700 -0.101 0.000 0.991 100 T CA -1.234 60.778 62.100 -0.146 0.000 0.979 100 T CB 1.835 70.630 68.868 -0.123 0.000 0.943 100 T HN -0.046 nan 8.240 nan 0.000 0.444 101 K N 2.379 122.736 120.400 -0.073 0.000 2.611 101 K HA 0.023 4.347 4.320 0.007 0.000 0.280 101 K C -0.225 176.347 176.600 -0.047 0.000 0.964 101 K CA 0.270 56.525 56.287 -0.053 0.000 1.029 101 K CB 0.264 32.740 32.500 -0.039 0.000 0.862 101 K HN 0.608 nan 8.250 nan 0.000 0.501 102 K N 0.000 120.376 120.400 -0.040 0.000 2.780 102 K HA 0.000 4.324 4.320 0.007 0.000 0.191 102 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 102 K CB 0.000 32.480 32.500 -0.032 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543