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 1xmf_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLGIHSNDTR DAWVNKIAQL NTLEKAAEML KQFRMDHTTP FRNSYELDND DATA SEQUENCE YLWIEAKLEE KVAVLKARAF NEVDFRHKTA FGEDAKSVLD GTVAKMNAAK DATA SEQUENCE DKWEAEKIHI GFRQAYKPPI MPVNYFLDGE RQLGTRLMEL RNLNYYDTPL DATA SEQUENCE EELRKQRGVR VVHLQS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.589 176.600 -0.018 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 3 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 4 L N 2.362 123.569 121.223 -0.028 0.000 3.759 4 L HA 0.328 4.668 4.340 -0.000 0.000 0.355 4 L C 0.385 177.223 176.870 -0.053 0.000 1.271 4 L CA 0.376 55.196 54.840 -0.033 0.000 1.142 4 L CB 0.876 42.922 42.059 -0.021 0.000 1.474 4 L HN 0.700 nan 8.230 nan 0.000 0.624 5 G N -0.183 108.577 108.800 -0.067 0.000 2.583 5 G HA2 0.195 4.155 3.960 -0.000 0.000 0.275 5 G HA3 0.195 4.155 3.960 -0.000 0.000 0.275 5 G C 1.108 175.916 174.900 -0.153 0.000 1.342 5 G CA 0.006 45.048 45.100 -0.096 0.000 1.030 5 G HN 0.133 nan 8.290 nan 0.000 0.520 6 I N -0.724 119.708 120.570 -0.230 0.000 2.233 6 I HA -0.074 4.096 4.170 -0.000 0.000 0.243 6 I C 2.104 177.927 176.117 -0.490 0.000 1.093 6 I CA 0.931 62.001 61.300 -0.382 0.000 1.380 6 I CB -0.196 37.480 38.000 -0.539 0.000 1.067 6 I HN 0.407 nan 8.210 nan 0.000 0.413 7 H N -1.113 117.848 119.070 -0.181 0.000 2.595 7 H HA 0.282 4.838 4.556 -0.000 0.000 0.265 7 H C 0.436 175.544 175.328 -0.366 0.000 0.953 7 H CA 0.276 56.153 56.048 -0.284 0.000 1.197 7 H CB 0.745 30.389 29.762 -0.197 0.000 1.438 7 H HN 0.087 nan 8.280 nan 0.000 0.531 8 S N 1.339 116.937 115.700 -0.171 0.000 2.776 8 S HA 0.397 4.867 4.470 -0.000 0.000 0.284 8 S C -1.054 173.469 174.600 -0.128 0.000 1.160 8 S CA -0.819 57.278 58.200 -0.171 0.000 1.051 8 S CB 0.307 63.453 63.200 -0.090 0.000 1.037 8 S HN 0.638 nan 8.310 nan 0.000 0.485 9 N N 2.268 120.891 118.700 -0.128 0.000 2.825 9 N HA 0.445 5.185 4.740 -0.000 0.000 0.253 9 N C -0.150 175.347 175.510 -0.022 0.000 1.426 9 N CA -0.798 52.212 53.050 -0.067 0.000 0.851 9 N CB 0.212 38.659 38.487 -0.067 0.000 1.470 9 N HN 0.136 nan 8.380 nan 0.000 0.517 10 D N -0.287 120.116 120.400 0.004 0.000 2.123 10 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 10 D C 1.116 177.460 176.300 0.073 0.000 0.992 10 D CA 1.855 55.874 54.000 0.031 0.000 0.833 10 D CB -0.446 40.370 40.800 0.027 0.000 0.954 10 D HN 0.674 nan 8.370 nan 0.000 0.455 11 T N 0.977 115.587 114.554 0.093 0.000 2.684 11 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 11 T C 2.035 176.910 174.700 0.291 0.000 1.036 11 T CA 1.049 63.264 62.100 0.192 0.000 1.148 11 T CB -0.042 68.934 68.868 0.180 0.000 0.863 11 T HN 0.172 nan 8.240 nan 0.000 0.436 12 R N 0.832 121.441 120.500 0.182 0.000 2.081 12 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 12 R C 2.274 178.749 176.300 0.291 0.000 1.131 12 R CA 1.469 57.715 56.100 0.244 0.000 0.960 12 R CB -0.331 29.885 30.300 -0.140 0.000 0.856 12 R HN 0.391 nan 8.270 nan 0.000 0.436 13 D N 0.719 121.211 120.400 0.153 0.000 2.104 13 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 13 D C 1.857 178.238 176.300 0.136 0.000 0.994 13 D CA 1.540 55.620 54.000 0.133 0.000 0.830 13 D CB -0.292 40.548 40.800 0.067 0.000 0.959 13 D HN 0.225 nan 8.370 nan 0.000 0.452 14 A N 0.443 123.334 122.820 0.118 0.000 1.865 14 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 14 A C 2.168 179.751 177.584 -0.003 0.000 1.191 14 A CA 1.470 53.525 52.037 0.029 0.000 0.623 14 A CB -1.323 17.673 19.000 -0.008 0.000 0.826 14 A HN 0.298 nan 8.150 nan 0.000 0.444 15 W N -0.375 120.981 121.300 0.093 0.000 2.402 15 W HA -0.061 4.599 4.660 -0.000 0.000 0.286 15 W C 2.282 178.830 176.519 0.049 0.000 1.221 15 W CA 1.281 58.672 57.345 0.076 0.000 1.257 15 W CB -0.434 29.082 29.460 0.093 0.000 1.120 15 W HN 0.140 nan 8.180 nan 0.000 0.551 16 V N 0.896 120.982 119.914 0.287 0.000 2.295 16 V HA -0.346 3.774 4.120 -0.000 0.000 0.246 16 V C 2.129 178.278 176.094 0.091 0.000 1.049 16 V CA 2.077 64.486 62.300 0.182 0.000 1.024 16 V CB -0.907 31.042 31.823 0.210 0.000 0.648 16 V HN 0.196 nan 8.190 nan 0.000 0.447 17 N N 0.264 119.002 118.700 0.063 0.000 2.120 17 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 17 N C 1.865 177.367 175.510 -0.013 0.000 1.024 17 N CA 1.594 54.653 53.050 0.016 0.000 0.852 17 N CB -0.368 38.117 38.487 -0.002 0.000 1.003 17 N HN 0.515 nan 8.380 nan 0.000 0.424 18 K N 1.109 121.480 120.400 -0.049 0.000 2.032 18 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 18 K C 2.040 178.626 176.600 -0.024 0.000 1.048 18 K CA 1.030 57.258 56.287 -0.098 0.000 0.927 18 K CB -0.149 32.185 32.500 -0.277 0.000 0.712 18 K HN 0.088 nan 8.250 nan 0.000 0.441 19 I N 0.834 121.424 120.570 0.033 0.000 2.361 19 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 19 I C 2.283 178.403 176.117 0.004 0.000 1.133 19 I CA 0.938 62.258 61.300 0.034 0.000 1.413 19 I CB -0.290 37.731 38.000 0.034 0.000 1.073 19 I HN 0.255 nan 8.210 nan 0.000 0.424 20 A N -0.111 122.711 122.820 0.004 0.000 2.125 20 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 20 A C 1.696 179.276 177.584 -0.006 0.000 1.156 20 A CA 1.106 53.141 52.037 -0.003 0.000 0.671 20 A CB -0.180 18.822 19.000 0.003 0.000 0.794 20 A HN 0.373 nan 8.150 nan 0.000 0.459 21 Q N -0.381 119.414 119.800 -0.008 0.000 2.237 21 Q HA 0.347 4.687 4.340 -0.000 0.000 0.252 21 Q C -0.751 175.246 176.000 -0.004 0.000 0.877 21 Q CA 0.259 56.057 55.803 -0.008 0.000 1.011 21 Q CB -0.016 28.713 28.738 -0.015 0.000 1.118 21 Q HN 0.583 nan 8.270 nan 0.000 0.458 22 L N 1.119 122.340 121.223 -0.003 0.000 2.371 22 L HA 0.318 4.658 4.340 -0.000 0.000 0.262 22 L C 0.319 177.186 176.870 -0.004 0.000 1.054 22 L CA -0.328 54.513 54.840 0.000 0.000 0.924 22 L CB 0.525 42.584 42.059 0.000 0.000 1.295 22 L HN -0.040 nan 8.230 nan 0.000 0.441 23 N N 0.130 118.830 118.700 0.001 0.000 2.398 23 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 23 N C 0.456 175.969 175.510 0.005 0.000 1.122 23 N CA 0.259 53.309 53.050 0.001 0.000 0.866 23 N CB 0.424 38.913 38.487 0.003 0.000 0.970 23 N HN 0.569 nan 8.380 nan 0.000 0.462 24 T N -3.025 111.535 114.554 0.009 0.000 2.893 24 T HA 0.325 4.675 4.350 -0.000 0.000 0.291 24 T C 0.791 175.497 174.700 0.010 0.000 1.028 24 T CA -0.906 61.204 62.100 0.017 0.000 0.995 24 T CB 1.722 70.608 68.868 0.030 0.000 1.051 24 T HN -0.114 nan 8.240 nan 0.000 0.470 25 L N 1.585 122.813 121.223 0.009 0.000 2.017 25 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 25 L C 2.557 179.426 176.870 -0.002 0.000 1.073 25 L CA 2.300 57.126 54.840 -0.024 0.000 0.745 25 L CB -0.904 41.139 42.059 -0.027 0.000 0.894 25 L HN 1.005 nan 8.230 nan 0.000 0.432 26 E N -0.380 119.855 120.200 0.058 0.000 2.038 26 E HA -0.343 4.007 4.350 -0.000 0.000 0.195 26 E C 2.279 178.947 176.600 0.115 0.000 1.000 26 E CA 1.845 58.313 56.400 0.114 0.000 0.803 26 E CB -0.181 29.594 29.700 0.126 0.000 0.750 26 E HN 0.531 nan 8.360 nan 0.000 0.448 27 K N 0.145 120.590 120.400 0.076 0.000 2.009 27 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 27 K C 2.043 178.683 176.600 0.066 0.000 1.049 27 K CA 1.572 57.901 56.287 0.070 0.000 0.929 27 K CB -0.353 32.175 32.500 0.047 0.000 0.714 27 K HN 0.192 nan 8.250 nan 0.000 0.440 28 A N 0.833 123.673 122.820 0.032 0.000 1.908 28 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 28 A C 2.377 179.962 177.584 0.002 0.000 1.181 28 A CA 2.138 54.181 52.037 0.010 0.000 0.627 28 A CB -1.127 17.855 19.000 -0.029 0.000 0.818 28 A HN 0.524 nan 8.150 nan 0.000 0.445 29 A N -0.384 122.418 122.820 -0.030 0.000 1.883 29 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 29 A C 1.993 179.662 177.584 0.142 0.000 1.186 29 A CA 2.246 54.220 52.037 -0.106 0.000 0.624 29 A CB -0.533 18.256 19.000 -0.351 0.000 0.822 29 A HN 0.538 nan 8.150 nan 0.000 0.444 30 E N -0.352 120.019 120.200 0.285 0.000 2.110 30 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 30 E C 1.949 178.661 176.600 0.187 0.000 0.988 30 E CA 1.630 58.205 56.400 0.293 0.000 0.804 30 E CB -0.369 29.444 29.700 0.189 0.000 0.745 30 E HN 0.603 nan 8.360 nan 0.000 0.458 31 M N -0.547 119.145 119.600 0.153 0.000 2.229 31 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 31 M C 1.852 178.275 176.300 0.205 0.000 1.063 31 M CA 1.023 56.430 55.300 0.179 0.000 1.114 31 M CB -0.029 32.670 32.600 0.166 0.000 1.387 31 M HN 0.331 nan 8.290 nan 0.000 0.420 32 L N 0.827 122.127 121.223 0.128 0.000 2.027 32 L HA -0.188 4.152 4.340 -0.000 0.000 0.206 32 L C 2.274 179.232 176.870 0.147 0.000 1.074 32 L CA 2.069 56.962 54.840 0.090 0.000 0.745 32 L CB -0.840 41.204 42.059 -0.025 0.000 0.898 32 L HN 0.299 nan 8.230 nan 0.000 0.433 33 K N -1.104 119.384 120.400 0.146 0.000 2.057 33 K HA -0.268 4.052 4.320 -0.000 0.000 0.207 33 K C 2.246 178.902 176.600 0.094 0.000 1.049 33 K CA 1.646 58.006 56.287 0.122 0.000 0.931 33 K CB -0.175 32.437 32.500 0.186 0.000 0.714 33 K HN 0.369 nan 8.250 nan 0.000 0.440 34 Q N 0.082 119.955 119.800 0.121 0.000 2.124 34 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 34 Q C 1.721 177.773 176.000 0.087 0.000 0.977 34 Q CA 1.665 57.520 55.803 0.087 0.000 0.850 34 Q CB -0.419 28.390 28.738 0.118 0.000 0.901 34 Q HN 0.425 nan 8.270 nan 0.000 0.429 35 F N 0.335 120.312 119.950 0.044 0.000 2.134 35 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 35 F C 1.980 177.764 175.800 -0.027 0.000 1.097 35 F CA 1.467 59.501 58.000 0.056 0.000 1.264 35 F CB 0.031 39.065 39.000 0.056 0.000 1.001 35 F HN 0.021 nan 8.300 nan 0.000 0.479 36 R N -0.816 119.767 120.500 0.138 0.000 2.115 36 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 36 R C 2.077 178.310 176.300 -0.111 0.000 1.111 36 R CA 1.432 57.549 56.100 0.027 0.000 0.976 36 R CB -0.229 30.110 30.300 0.065 0.000 0.870 36 R HN 0.272 nan 8.270 nan 0.000 0.445 37 M N 0.354 119.888 119.600 -0.111 0.000 2.200 37 M HA -0.085 4.395 4.480 -0.000 0.000 0.265 37 M C 1.087 177.232 176.300 -0.258 0.000 1.066 37 M CA 1.473 56.696 55.300 -0.129 0.000 1.127 37 M CB -0.490 32.060 32.600 -0.083 0.000 1.379 37 M HN -0.009 nan 8.290 nan 0.000 0.420 38 D N -0.728 119.407 120.400 -0.442 0.000 2.162 38 D HA -0.054 4.586 4.640 -0.000 0.000 0.203 38 D C 1.555 177.234 176.300 -1.035 0.000 0.967 38 D CA 1.129 54.670 54.000 -0.766 0.000 0.840 38 D CB 0.075 40.246 40.800 -1.048 0.000 0.972 38 D HN 0.448 nan 8.370 nan 0.000 0.482 39 H N -1.353 117.365 119.070 -0.588 0.000 3.058 39 H HA 0.195 4.751 4.556 -0.000 0.000 0.266 39 H C 0.475 175.239 175.328 -0.939 0.000 1.135 39 H CA 0.149 55.735 56.048 -0.769 0.000 1.174 39 H CB 0.609 29.790 29.762 -0.968 0.000 1.581 39 H HN 0.066 nan 8.280 nan 0.000 0.553 40 T N -0.258 113.971 114.554 -0.542 0.000 2.932 40 T HA 0.479 4.829 4.350 -0.000 0.000 0.289 40 T C 0.191 174.705 174.700 -0.310 0.000 1.039 40 T CA 0.104 61.925 62.100 -0.465 0.000 1.024 40 T CB 2.924 71.727 68.868 -0.109 0.000 1.090 40 T HN 0.443 nan 8.240 nan 0.000 0.496 41 T N -0.372 114.045 114.554 -0.229 0.000 0.541 41 T HA -0.078 4.272 4.350 -0.000 0.000 0.774 41 T C -2.265 172.289 174.700 -0.243 0.000 0.992 41 T CA 0.066 62.045 62.100 -0.201 0.000 4.077 41 T CB -2.108 66.652 68.868 -0.181 0.000 2.303 41 T HN 0.551 nan 8.240 nan 0.000 0.398 42 P HA 0.147 nan 4.420 nan 0.000 0.228 42 P C 0.893 178.210 177.300 0.028 0.000 1.151 42 P CA 0.793 63.817 63.100 -0.126 0.000 0.770 42 P CB -0.121 31.444 31.700 -0.225 0.000 0.786 43 F N -0.325 119.621 119.950 -0.006 0.000 2.660 43 F HA 0.145 4.672 4.527 -0.000 0.000 0.302 43 F C 1.427 177.170 175.800 -0.093 0.000 1.103 43 F CA -1.034 56.957 58.000 -0.015 0.000 1.340 43 F CB -1.023 37.979 39.000 0.004 0.000 1.048 43 F HN -0.103 nan 8.300 nan 0.000 0.551 44 R N 0.435 120.893 120.500 -0.070 0.000 2.697 44 R HA -0.068 4.272 4.340 -0.000 0.000 0.265 44 R C 0.446 176.650 176.300 -0.160 0.000 1.009 44 R CA 0.351 56.309 56.100 -0.237 0.000 1.099 44 R CB -0.072 29.917 30.300 -0.519 0.000 0.965 44 R HN 0.303 nan 8.270 nan 0.000 0.428 45 N N -0.433 118.156 118.700 -0.187 0.000 2.453 45 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 45 N C 0.011 175.470 175.510 -0.086 0.000 1.041 45 N CA 0.895 53.876 53.050 -0.116 0.000 0.900 45 N CB 0.168 38.571 38.487 -0.140 0.000 0.961 45 N HN 0.668 nan 8.380 nan 0.000 0.443 46 S N -1.410 114.202 115.700 -0.147 0.000 2.552 46 S HA 0.262 4.732 4.470 -0.000 0.000 0.272 46 S C -1.395 173.140 174.600 -0.109 0.000 1.150 46 S CA -0.708 57.472 58.200 -0.034 0.000 0.849 46 S CB 0.460 63.666 63.200 0.010 0.000 1.113 46 S HN 0.111 nan 8.310 nan 0.000 0.458 47 Y N 1.857 122.160 120.300 0.005 0.000 2.607 47 Y HA 0.242 4.792 4.550 -0.000 0.000 0.266 47 Y C 1.955 177.876 175.900 0.034 0.000 1.178 47 Y CA 0.173 58.275 58.100 0.004 0.000 1.226 47 Y CB 0.365 38.829 38.460 0.006 0.000 1.144 47 Y HN 0.860 nan 8.280 nan 0.000 0.528 48 E N -0.028 120.259 120.200 0.146 0.000 2.204 48 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 48 E C 0.873 177.524 176.600 0.085 0.000 0.990 48 E CA 1.315 57.787 56.400 0.120 0.000 0.821 48 E CB -0.262 29.510 29.700 0.120 0.000 0.750 48 E HN 0.455 nan 8.360 nan 0.000 0.477 49 L N 1.185 122.425 121.223 0.028 0.000 2.872 49 L HA 0.154 4.494 4.340 -0.000 0.000 0.245 49 L C 1.126 178.075 176.870 0.132 0.000 1.211 49 L CA -0.293 54.544 54.840 -0.006 0.000 1.013 49 L CB 0.165 42.059 42.059 -0.277 0.000 1.326 49 L HN 0.020 nan 8.230 nan 0.000 0.525 50 D N 1.382 121.885 120.400 0.173 0.000 2.149 50 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 50 D C 1.640 178.103 176.300 0.272 0.000 1.001 50 D CA 1.625 55.804 54.000 0.298 0.000 0.849 50 D CB 0.287 41.256 40.800 0.282 0.000 0.939 50 D HN 0.197 nan 8.370 nan 0.000 0.449 51 N N -0.166 118.619 118.700 0.143 0.000 2.467 51 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 51 N C 0.240 175.763 175.510 0.021 0.000 1.106 51 N CA 0.633 53.719 53.050 0.061 0.000 0.892 51 N CB 0.369 38.870 38.487 0.024 0.000 0.969 51 N HN 0.406 nan 8.380 nan 0.000 0.454 52 D N -1.382 119.054 120.400 0.060 0.000 2.486 52 D HA -0.013 4.627 4.640 -0.000 0.000 0.243 52 D C 1.472 177.825 176.300 0.088 0.000 1.146 52 D CA -0.127 53.905 54.000 0.055 0.000 0.821 52 D CB 0.181 41.018 40.800 0.062 0.000 1.201 52 D HN 0.299 nan 8.370 nan 0.000 0.525 53 Y N 1.646 121.962 120.300 0.027 0.000 2.165 53 Y HA -0.117 4.433 4.550 -0.000 0.000 0.286 53 Y C 2.065 178.051 175.900 0.143 0.000 1.155 53 Y CA 1.025 59.172 58.100 0.078 0.000 1.164 53 Y CB -0.899 37.536 38.460 -0.043 0.000 0.978 53 Y HN -0.164 nan 8.280 nan 0.000 0.513 54 L N -1.102 119.632 121.223 -0.815 0.000 2.013 54 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 54 L C 2.524 179.313 176.870 -0.135 0.000 1.073 54 L CA 2.175 56.693 54.840 -0.538 0.000 0.753 54 L CB -0.786 40.952 42.059 -0.534 0.000 0.890 54 L HN 0.516 nan 8.230 nan 0.000 0.432 55 W N 0.700 121.872 121.300 -0.212 0.000 2.379 55 W HA -0.142 4.518 4.660 -0.000 0.000 0.307 55 W C 2.343 178.772 176.519 -0.150 0.000 1.200 55 W CA 1.338 58.603 57.345 -0.134 0.000 1.297 55 W CB -0.090 29.320 29.460 -0.083 0.000 1.140 55 W HN -0.038 nan 8.180 nan 0.000 0.507 56 I N 0.529 121.129 120.570 0.049 0.000 2.163 56 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 56 I C 2.510 178.283 176.117 -0.572 0.000 1.085 56 I CA 2.124 63.267 61.300 -0.262 0.000 1.347 56 I CB -0.862 36.928 38.000 -0.350 0.000 1.044 56 I HN 0.123 nan 8.210 nan 0.000 0.408 57 E N 1.484 121.416 120.200 -0.447 0.000 2.070 57 E HA -0.302 4.048 4.350 -0.000 0.000 0.197 57 E C 2.257 178.644 176.600 -0.355 0.000 1.004 57 E CA 1.671 57.821 56.400 -0.417 0.000 0.805 57 E CB -0.104 29.609 29.700 0.022 0.000 0.744 57 E HN 0.481 nan 8.360 nan 0.000 0.451 58 A N 1.337 123.961 122.820 -0.326 0.000 1.917 58 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 58 A C 2.121 179.466 177.584 -0.399 0.000 1.182 58 A CA 1.754 53.593 52.037 -0.330 0.000 0.633 58 A CB -0.442 18.354 19.000 -0.339 0.000 0.819 58 A HN 0.113 nan 8.150 nan 0.000 0.448 59 K N -0.920 119.145 120.400 -0.559 0.000 2.148 59 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 59 K C 1.816 178.217 176.600 -0.332 0.000 1.050 59 K CA 0.908 56.889 56.287 -0.509 0.000 0.942 59 K CB -0.612 31.481 32.500 -0.679 0.000 0.724 59 K HN 0.434 nan 8.250 nan 0.000 0.446 60 L N 1.929 122.942 121.223 -0.350 0.000 2.109 60 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 60 L C 1.865 178.606 176.870 -0.215 0.000 1.086 60 L CA 1.640 56.319 54.840 -0.267 0.000 0.760 60 L CB -0.338 41.496 42.059 -0.375 0.000 0.910 60 L HN 0.165 nan 8.230 nan 0.000 0.437 61 E N -0.670 119.391 120.200 -0.231 0.000 2.077 61 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 61 E C 1.979 178.477 176.600 -0.171 0.000 0.989 61 E CA 1.387 57.670 56.400 -0.194 0.000 0.800 61 E CB -0.145 29.441 29.700 -0.191 0.000 0.746 61 E HN 0.575 nan 8.360 nan 0.000 0.452 62 E N 0.826 120.918 120.200 -0.180 0.000 2.049 62 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 62 E C 2.039 178.566 176.600 -0.121 0.000 1.007 62 E CA 1.296 57.608 56.400 -0.148 0.000 0.809 62 E CB 0.007 29.608 29.700 -0.166 0.000 0.749 62 E HN -0.069 nan 8.360 nan 0.000 0.450 63 K N 0.574 120.900 120.400 -0.123 0.000 2.026 63 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 63 K C 1.922 178.462 176.600 -0.099 0.000 1.048 63 K CA 1.029 57.259 56.287 -0.095 0.000 0.929 63 K CB -0.517 31.934 32.500 -0.082 0.000 0.713 63 K HN -0.021 nan 8.250 nan 0.000 0.439 64 V N 0.929 120.770 119.914 -0.123 0.000 2.332 64 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 64 V C 2.342 178.344 176.094 -0.154 0.000 1.055 64 V CA 2.038 64.248 62.300 -0.151 0.000 1.038 64 V CB -0.998 30.714 31.823 -0.186 0.000 0.651 64 V HN 0.466 nan 8.190 nan 0.000 0.450 65 A N -0.240 122.504 122.820 -0.127 0.000 1.877 65 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 65 A C 2.419 179.982 177.584 -0.035 0.000 1.186 65 A CA 2.151 54.144 52.037 -0.074 0.000 0.620 65 A CB -0.794 18.174 19.000 -0.054 0.000 0.822 65 A HN 0.315 nan 8.150 nan 0.000 0.443 66 V N 0.166 120.046 119.914 -0.056 0.000 2.287 66 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 66 V C 2.609 178.673 176.094 -0.050 0.000 1.053 66 V CA 2.143 64.412 62.300 -0.051 0.000 1.027 66 V CB -0.772 31.018 31.823 -0.055 0.000 0.646 66 V HN 0.570 nan 8.190 nan 0.000 0.447 67 L N -0.369 120.816 121.223 -0.064 0.000 2.056 67 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 67 L C 2.564 179.386 176.870 -0.081 0.000 1.078 67 L CA 1.950 56.754 54.840 -0.060 0.000 0.749 67 L CB -0.647 41.372 42.059 -0.067 0.000 0.901 67 L HN 0.289 nan 8.230 nan 0.000 0.433 68 K N 0.447 120.756 120.400 -0.152 0.000 2.097 68 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 68 K C 2.101 178.661 176.600 -0.066 0.000 1.049 68 K CA 1.280 57.383 56.287 -0.308 0.000 0.933 68 K CB -0.055 32.164 32.500 -0.468 0.000 0.717 68 K HN 0.280 nan 8.250 nan 0.000 0.442 69 A N 1.034 123.882 122.820 0.047 0.000 1.969 69 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 69 A C 2.000 179.573 177.584 -0.018 0.000 1.169 69 A CA 1.098 53.120 52.037 -0.025 0.000 0.635 69 A CB -0.283 18.620 19.000 -0.162 0.000 0.810 69 A HN 0.278 nan 8.150 nan 0.000 0.445 70 R N -1.016 119.483 120.500 -0.002 0.000 2.161 70 R HA 0.112 4.452 4.340 -0.000 0.000 0.213 70 R C 2.293 178.637 176.300 0.073 0.000 1.055 70 R CA 0.887 56.997 56.100 0.016 0.000 0.996 70 R CB -0.165 30.136 30.300 0.001 0.000 0.901 70 R HN 0.507 nan 8.270 nan 0.000 0.456 71 A N 0.619 123.511 122.820 0.120 0.000 1.911 71 A HA 0.076 4.396 4.320 -0.000 0.000 0.212 71 A C 0.407 178.225 177.584 0.390 0.000 1.189 71 A CA 0.451 52.620 52.037 0.220 0.000 0.639 71 A CB -0.001 19.139 19.000 0.234 0.000 0.839 71 A HN 0.021 nan 8.150 nan 0.000 0.449 72 F N 1.381 121.380 119.950 0.083 0.000 2.389 72 F HA 0.330 4.857 4.527 -0.000 0.000 0.337 72 F C 0.747 176.602 175.800 0.091 0.000 1.112 72 F CA -1.736 56.328 58.000 0.107 0.000 1.192 72 F CB 0.346 39.458 39.000 0.186 0.000 1.185 72 F HN 0.384 nan 8.300 nan 0.000 0.552 73 N N 0.458 119.275 118.700 0.194 0.000 2.463 73 N HA 0.132 4.872 4.740 -0.000 0.000 0.270 73 N C 0.518 176.133 175.510 0.174 0.000 1.205 73 N CA -0.483 52.641 53.050 0.123 0.000 0.974 73 N CB 0.334 38.854 38.487 0.055 0.000 1.197 73 N HN 0.589 nan 8.380 nan 0.000 0.504 74 E N -0.448 119.825 120.200 0.121 0.000 2.048 74 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 74 E C 1.534 178.245 176.600 0.186 0.000 1.021 74 E CA 1.871 58.351 56.400 0.134 0.000 0.825 74 E CB -0.413 29.333 29.700 0.076 0.000 0.756 74 E HN 0.462 nan 8.360 nan 0.000 0.454 75 V N 2.108 122.121 119.914 0.165 0.000 2.332 75 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 75 V C 1.568 177.803 176.094 0.237 0.000 1.055 75 V CA 2.464 64.903 62.300 0.232 0.000 1.038 75 V CB -0.340 31.602 31.823 0.198 0.000 0.651 75 V HN 0.155 nan 8.190 nan 0.000 0.450 76 D N -0.649 119.846 120.400 0.158 0.000 2.144 76 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 76 D C 1.826 178.315 176.300 0.315 0.000 0.984 76 D CA 1.677 55.734 54.000 0.096 0.000 0.834 76 D CB -0.405 40.248 40.800 -0.245 0.000 0.955 76 D HN 0.610 nan 8.370 nan 0.000 0.465 77 F N 1.534 121.655 119.950 0.285 0.000 2.269 77 F HA -0.113 4.414 4.527 -0.000 0.000 0.301 77 F C 2.121 177.966 175.800 0.075 0.000 1.082 77 F CA 1.253 59.403 58.000 0.249 0.000 1.360 77 F CB 0.221 39.301 39.000 0.133 0.000 1.041 77 F HN -0.159 nan 8.300 nan 0.000 0.512 78 R N -1.522 119.015 120.500 0.062 0.000 2.140 78 R HA 0.018 4.358 4.340 -0.000 0.000 0.213 78 R C 1.247 177.314 176.300 -0.388 0.000 1.059 78 R CA 1.136 57.090 56.100 -0.244 0.000 1.000 78 R CB -0.269 29.747 30.300 -0.473 0.000 0.910 78 R HN 0.408 nan 8.270 nan 0.000 0.455 79 H N -0.510 118.665 119.070 0.174 0.000 2.986 79 H HA 0.323 4.879 4.556 -0.000 0.000 0.267 79 H C -0.022 175.270 175.328 -0.060 0.000 1.072 79 H CA -0.035 56.063 56.048 0.084 0.000 1.202 79 H CB 1.026 30.842 29.762 0.090 0.000 1.535 79 H HN -0.052 nan 8.280 nan 0.000 0.522 80 K N 1.790 122.246 120.400 0.093 0.000 2.203 80 K HA 0.276 4.596 4.320 -0.000 0.000 0.251 80 K C 0.362 177.062 176.600 0.167 0.000 0.944 80 K CA -0.462 55.886 56.287 0.102 0.000 0.829 80 K CB 2.225 34.762 32.500 0.062 0.000 1.125 80 K HN 0.054 nan 8.250 nan 0.000 0.430 81 T N -1.691 112.951 114.554 0.146 0.000 2.788 81 T HA 0.199 4.549 4.350 -0.000 0.000 0.287 81 T C 1.312 176.086 174.700 0.123 0.000 1.007 81 T CA -0.257 61.909 62.100 0.110 0.000 1.005 81 T CB 1.219 70.212 68.868 0.208 0.000 1.012 81 T HN 0.573 nan 8.240 nan 0.000 0.530 82 A N -0.019 122.689 122.820 -0.186 0.000 2.070 82 A HA 0.123 4.443 4.320 -0.000 0.000 0.220 82 A C 1.571 179.031 177.584 -0.206 0.000 1.159 82 A CA 0.812 52.621 52.037 -0.380 0.000 0.656 82 A CB -1.062 17.537 19.000 -0.669 0.000 0.800 82 A HN 0.824 nan 8.150 nan 0.000 0.453 83 F N -0.933 119.095 119.950 0.129 0.000 2.660 83 F HA 0.348 4.875 4.527 -0.000 0.000 0.302 83 F C 1.791 177.674 175.800 0.139 0.000 1.103 83 F CA 0.438 58.507 58.000 0.115 0.000 1.340 83 F CB 0.269 39.306 39.000 0.063 0.000 1.048 83 F HN 0.353 nan 8.300 nan 0.000 0.551 84 G N 0.556 109.548 108.800 0.320 0.000 2.184 84 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 84 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 84 G C 0.061 175.038 174.900 0.128 0.000 0.975 84 G CA -0.123 45.080 45.100 0.172 0.000 0.642 84 G HN 0.426 nan 8.290 nan 0.000 0.536 85 E N 0.480 120.792 120.200 0.187 0.000 2.373 85 E HA 0.412 4.762 4.350 -0.000 0.000 0.263 85 E C -0.168 176.473 176.600 0.069 0.000 1.073 85 E CA -0.317 56.166 56.400 0.138 0.000 0.894 85 E CB 0.717 30.546 29.700 0.214 0.000 1.008 85 E HN 0.273 nan 8.360 nan 0.000 0.420 86 D N 0.956 121.366 120.400 0.018 0.000 2.339 86 D HA 0.129 4.769 4.640 -0.000 0.000 0.256 86 D C 0.585 176.813 176.300 -0.119 0.000 1.214 86 D CA 0.117 54.091 54.000 -0.044 0.000 0.877 86 D CB 0.978 41.753 40.800 -0.041 0.000 1.111 86 D HN 0.475 nan 8.370 nan 0.000 0.478 87 A N 5.119 127.792 122.820 -0.245 0.000 1.892 87 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 87 A C 2.013 179.301 177.584 -0.493 0.000 1.188 87 A CA 1.642 53.413 52.037 -0.443 0.000 0.631 87 A CB -0.530 17.983 19.000 -0.812 0.000 0.822 87 A HN 0.696 nan 8.150 nan 0.000 0.447 88 K N -0.231 119.835 120.400 -0.556 0.000 2.103 88 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 88 K C 2.215 178.773 176.600 -0.069 0.000 1.048 88 K CA 1.615 57.807 56.287 -0.160 0.000 0.930 88 K CB -0.179 32.337 32.500 0.028 0.000 0.716 88 K HN 0.476 nan 8.250 nan 0.000 0.444 89 S N 0.476 116.125 115.700 -0.086 0.000 2.343 89 S HA -0.138 4.332 4.470 -0.000 0.000 0.219 89 S C 1.997 176.562 174.600 -0.058 0.000 1.033 89 S CA 1.476 59.647 58.200 -0.050 0.000 1.014 89 S CB -0.365 62.814 63.200 -0.035 0.000 0.915 89 S HN 0.134 nan 8.310 nan 0.000 0.435 90 V N 2.375 122.237 119.914 -0.087 0.000 2.282 90 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 90 V C 2.317 178.345 176.094 -0.109 0.000 1.057 90 V CA 1.901 64.123 62.300 -0.130 0.000 1.032 90 V CB -0.844 30.795 31.823 -0.306 0.000 0.645 90 V HN 0.371 nan 8.190 nan 0.000 0.447 91 L N 0.741 121.921 121.223 -0.071 0.000 1.970 91 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 91 L C 2.106 178.912 176.870 -0.106 0.000 1.071 91 L CA 2.300 57.103 54.840 -0.061 0.000 0.751 91 L CB -1.166 40.935 42.059 0.069 0.000 0.889 91 L HN 0.314 nan 8.230 nan 0.000 0.432 92 D N -0.211 120.156 120.400 -0.054 0.000 2.144 92 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 92 D C 2.125 178.385 176.300 -0.067 0.000 0.984 92 D CA 1.371 55.339 54.000 -0.054 0.000 0.834 92 D CB -0.627 40.159 40.800 -0.024 0.000 0.955 92 D HN 0.555 nan 8.370 nan 0.000 0.465 93 G N 0.136 108.900 108.800 -0.060 0.000 2.433 93 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 93 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 93 G C 1.705 176.566 174.900 -0.065 0.000 1.186 93 G CA 1.488 46.561 45.100 -0.046 0.000 0.779 93 G HN 0.230 nan 8.290 nan 0.000 0.543 94 T N 0.951 115.443 114.554 -0.104 0.000 2.746 94 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 94 T C 2.509 177.089 174.700 -0.201 0.000 1.039 94 T CA 1.214 63.223 62.100 -0.151 0.000 1.142 94 T CB -0.280 68.422 68.868 -0.277 0.000 0.866 94 T HN 0.046 nan 8.240 nan 0.000 0.444 95 V N 1.638 121.419 119.914 -0.222 0.000 2.407 95 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 95 V C 2.865 178.888 176.094 -0.118 0.000 1.055 95 V CA 1.589 63.773 62.300 -0.194 0.000 1.049 95 V CB -1.214 30.508 31.823 -0.169 0.000 0.662 95 V HN 0.539 nan 8.190 nan 0.000 0.455 96 A N -0.167 122.600 122.820 -0.087 0.000 1.865 96 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 96 A C 2.305 179.863 177.584 -0.044 0.000 1.191 96 A CA 2.089 54.093 52.037 -0.054 0.000 0.623 96 A CB -0.480 18.496 19.000 -0.039 0.000 0.826 96 A HN 0.520 nan 8.150 nan 0.000 0.444 97 K N -1.575 118.800 120.400 -0.042 0.000 2.103 97 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 97 K C 2.072 178.657 176.600 -0.025 0.000 1.048 97 K CA 1.710 57.984 56.287 -0.021 0.000 0.930 97 K CB -0.276 32.220 32.500 -0.006 0.000 0.716 97 K HN 0.479 nan 8.250 nan 0.000 0.444 98 M N 1.801 121.368 119.600 -0.055 0.000 2.086 98 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 98 M C 1.278 177.554 176.300 -0.040 0.000 1.067 98 M CA 1.698 56.965 55.300 -0.056 0.000 1.116 98 M CB -0.305 32.227 32.600 -0.114 0.000 1.348 98 M HN 0.032 nan 8.290 nan 0.000 0.407 99 N N 0.268 118.940 118.700 -0.047 0.000 2.309 99 N HA 0.003 4.743 4.740 -0.000 0.000 0.182 99 N C 1.283 176.782 175.510 -0.018 0.000 1.018 99 N CA 1.410 54.440 53.050 -0.034 0.000 0.876 99 N CB -0.392 38.072 38.487 -0.038 0.000 0.972 99 N HN 0.520 nan 8.380 nan 0.000 0.434 100 A N 0.217 123.028 122.820 -0.014 0.000 2.251 100 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 100 A C 0.912 178.500 177.584 0.008 0.000 1.187 100 A CA -0.148 51.888 52.037 -0.003 0.000 0.823 100 A CB -0.213 18.785 19.000 -0.002 0.000 0.846 100 A HN 0.213 nan 8.150 nan 0.000 0.486 101 A N -0.410 122.415 122.820 0.009 0.000 2.511 101 A HA 0.477 4.797 4.320 -0.000 0.000 0.242 101 A C 1.481 179.083 177.584 0.029 0.000 1.069 101 A CA 0.553 52.604 52.037 0.025 0.000 0.763 101 A CB 0.141 19.156 19.000 0.025 0.000 1.001 101 A HN 0.673 nan 8.150 nan 0.000 0.498 102 K N 1.736 122.162 120.400 0.044 0.000 2.076 102 K HA 0.123 4.443 4.320 -0.000 0.000 0.204 102 K C 0.403 177.037 176.600 0.058 0.000 1.051 102 K CA 2.051 58.367 56.287 0.048 0.000 0.949 102 K CB -0.607 31.925 32.500 0.055 0.000 0.726 102 K HN 1.044 nan 8.250 nan 0.000 0.443 103 D N -2.898 117.551 120.400 0.081 0.000 2.732 103 D HA 0.182 4.822 4.640 -0.000 0.000 0.292 103 D C 0.629 176.948 176.300 0.031 0.000 1.135 103 D CA -0.252 53.797 54.000 0.082 0.000 1.071 103 D CB 0.844 41.756 40.800 0.187 0.000 1.457 103 D HN 0.131 nan 8.370 nan 0.000 0.547 104 K N -0.679 119.670 120.400 -0.086 0.000 2.365 104 K HA -0.033 4.287 4.320 -0.000 0.000 0.199 104 K C 0.820 177.282 176.600 -0.231 0.000 1.045 104 K CA 0.533 56.690 56.287 -0.217 0.000 0.962 104 K CB -0.248 32.020 32.500 -0.387 0.000 0.759 104 K HN 0.528 nan 8.250 nan 0.000 0.469 105 W N 2.171 123.500 121.300 0.048 0.000 2.443 105 W HA 0.055 4.715 4.660 0.000 0.000 0.296 105 W C 2.302 178.859 176.519 0.063 0.000 1.202 105 W CA 0.682 58.062 57.345 0.058 0.000 1.312 105 W CB -0.047 29.436 29.460 0.037 0.000 1.120 105 W HN 0.203 nan 8.180 nan 0.000 0.536 106 E N 0.686 121.038 120.200 0.254 0.000 2.106 106 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 106 E C 2.264 178.943 176.600 0.133 0.000 0.984 106 E CA 1.229 57.727 56.400 0.164 0.000 0.806 106 E CB -0.159 29.612 29.700 0.119 0.000 0.750 106 E HN 0.162 nan 8.360 nan 0.000 0.458 107 A N 1.939 124.820 122.820 0.102 0.000 1.877 107 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 107 A C 2.048 179.709 177.584 0.128 0.000 1.186 107 A CA 1.890 53.976 52.037 0.082 0.000 0.620 107 A CB -0.762 18.259 19.000 0.035 0.000 0.822 107 A HN 0.550 nan 8.150 nan 0.000 0.443 108 E N 0.066 120.343 120.200 0.128 0.000 2.153 108 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 108 E C 1.841 178.603 176.600 0.271 0.000 0.988 108 E CA 1.400 57.899 56.400 0.166 0.000 0.811 108 E CB -0.288 29.491 29.700 0.132 0.000 0.746 108 E HN 0.603 nan 8.360 nan 0.000 0.466 109 K N 0.617 121.185 120.400 0.280 0.000 2.026 109 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 109 K C 2.260 179.014 176.600 0.256 0.000 1.048 109 K CA 1.707 58.167 56.287 0.289 0.000 0.929 109 K CB -0.187 32.416 32.500 0.171 0.000 0.713 109 K HN 0.205 nan 8.250 nan 0.000 0.439 110 I N 0.423 121.114 120.570 0.203 0.000 2.127 110 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 110 I C 2.674 178.943 176.117 0.255 0.000 1.075 110 I CA 1.328 62.737 61.300 0.182 0.000 1.334 110 I CB -0.468 37.590 38.000 0.097 0.000 1.040 110 I HN 0.312 nan 8.210 nan 0.000 0.405 111 H N 1.461 120.610 119.070 0.132 0.000 2.290 111 H HA -0.137 4.419 4.556 -0.000 0.000 0.298 111 H C 2.284 177.756 175.328 0.239 0.000 1.087 111 H CA 1.955 58.092 56.048 0.148 0.000 1.291 111 H CB -0.287 29.520 29.762 0.076 0.000 1.369 111 H HN 0.252 nan 8.280 nan 0.000 0.492 112 I N -0.150 120.642 120.570 0.369 0.000 2.163 112 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 112 I C 2.835 179.140 176.117 0.312 0.000 1.085 112 I CA 1.349 62.809 61.300 0.267 0.000 1.347 112 I CB -0.650 37.455 38.000 0.174 0.000 1.044 112 I HN 0.316 nan 8.210 nan 0.000 0.408 113 G N 0.398 109.396 108.800 0.331 0.000 2.422 113 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.218 113 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.218 113 G C 1.597 176.701 174.900 0.341 0.000 1.146 113 G CA 0.427 45.699 45.100 0.287 0.000 0.769 113 G HN 0.334 nan 8.290 nan 0.000 0.547 114 F N 1.652 121.768 119.950 0.277 0.000 2.126 114 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 114 F C 2.797 178.872 175.800 0.459 0.000 1.096 114 F CA 1.527 59.739 58.000 0.353 0.000 1.255 114 F CB -0.117 38.995 39.000 0.186 0.000 0.997 114 F HN 0.009 nan 8.300 nan 0.000 0.479 115 R N -0.146 120.593 120.500 0.399 0.000 2.075 115 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 115 R C 2.265 178.668 176.300 0.171 0.000 1.126 115 R CA 1.706 58.030 56.100 0.374 0.000 0.963 115 R CB -0.568 29.978 30.300 0.409 0.000 0.858 115 R HN 0.446 nan 8.270 nan 0.000 0.435 116 Q N -0.221 119.665 119.800 0.144 0.000 2.124 116 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 116 Q C 1.970 177.964 176.000 -0.010 0.000 0.977 116 Q CA 1.608 57.449 55.803 0.063 0.000 0.850 116 Q CB 0.024 28.805 28.738 0.073 0.000 0.901 116 Q HN 0.353 nan 8.270 nan 0.000 0.429 117 A N -0.759 122.029 122.820 -0.054 0.000 1.997 117 A HA -0.014 4.306 4.320 -0.000 0.000 0.212 117 A C 0.942 178.220 177.584 -0.510 0.000 1.178 117 A CA 0.531 52.397 52.037 -0.286 0.000 0.698 117 A CB 0.014 18.768 19.000 -0.410 0.000 0.842 117 A HN 0.364 nan 8.150 nan 0.000 0.458 118 Y N -0.400 119.822 120.300 -0.130 0.000 2.500 118 Y HA 0.283 4.833 4.550 -0.000 0.000 0.246 118 Y C 0.716 176.386 175.900 -0.383 0.000 1.146 118 Y CA -0.611 57.372 58.100 -0.195 0.000 1.230 118 Y CB 0.281 38.575 38.460 -0.276 0.000 1.214 118 Y HN 0.058 nan 8.280 nan 0.000 0.526 119 K N 3.042 123.197 120.400 -0.408 0.000 2.530 119 K HA -0.010 4.310 4.320 -0.000 0.000 0.280 119 K C -2.569 173.638 176.600 -0.654 0.000 1.004 119 K CA -1.353 54.367 56.287 -0.947 0.000 1.071 119 K CB 0.334 32.552 32.500 -0.470 0.000 0.876 119 K HN -0.045 nan 8.250 nan 0.000 0.487 120 P HA -0.090 nan 4.420 nan 0.000 0.267 120 P C -2.243 174.873 177.300 -0.306 0.000 1.195 120 P CA -0.730 62.134 63.100 -0.394 0.000 0.773 120 P CB 0.185 31.698 31.700 -0.311 0.000 0.837 121 P HA 0.022 nan 4.420 nan 0.000 0.258 121 P C 0.683 177.796 177.300 -0.312 0.000 1.403 121 P CA 0.443 63.386 63.100 -0.262 0.000 0.826 121 P CB -0.090 31.478 31.700 -0.220 0.000 1.414 122 I N -0.361 120.027 120.570 -0.304 0.000 2.201 122 I HA 0.037 4.207 4.170 -0.000 0.000 0.233 122 I C 1.654 177.657 176.117 -0.190 0.000 1.067 122 I CA 0.745 61.856 61.300 -0.314 0.000 1.354 122 I CB -0.923 36.916 38.000 -0.269 0.000 1.108 122 I HN 0.121 nan 8.210 nan 0.000 0.411 123 M N 1.683 121.239 119.600 -0.073 0.000 2.274 123 M HA 0.282 4.762 4.480 -0.000 0.000 0.344 123 M C -2.348 173.940 176.300 -0.020 0.000 1.161 123 M CA -1.399 53.926 55.300 0.042 0.000 1.126 123 M CB 1.509 34.239 32.600 0.217 0.000 1.522 123 M HN -0.216 nan 8.290 nan 0.000 0.461 124 P HA -0.040 nan 4.420 nan 0.000 0.268 124 P C 0.779 178.157 177.300 0.130 0.000 1.205 124 P CA -0.320 62.783 63.100 0.005 0.000 0.771 124 P CB 0.452 32.221 31.700 0.115 0.000 0.858 125 V N 1.006 120.954 119.914 0.056 0.000 2.324 125 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 125 V C 1.728 177.919 176.094 0.162 0.000 1.060 125 V CA 2.021 64.394 62.300 0.121 0.000 1.042 125 V CB -1.379 30.482 31.823 0.063 0.000 0.650 125 V HN 0.401 nan 8.190 nan 0.000 0.450 126 N N 0.174 118.918 118.700 0.072 0.000 2.061 126 N HA -0.183 4.557 4.740 -0.000 0.000 0.193 126 N C 1.787 177.266 175.510 -0.051 0.000 1.030 126 N CA 2.477 55.506 53.050 -0.036 0.000 0.856 126 N CB -0.602 37.781 38.487 -0.172 0.000 1.023 126 N HN 0.731 nan 8.380 nan 0.000 0.424 127 Y N -0.328 120.039 120.300 0.111 0.000 2.220 127 Y HA -0.082 4.468 4.550 -0.000 0.000 0.291 127 Y C 2.233 178.239 175.900 0.176 0.000 1.129 127 Y CA 0.624 58.797 58.100 0.120 0.000 1.161 127 Y CB -0.581 37.951 38.460 0.121 0.000 0.997 127 Y HN -0.036 nan 8.280 nan 0.000 0.522 128 F N 0.425 120.528 119.950 0.255 0.000 2.095 128 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 128 F C 1.901 177.834 175.800 0.222 0.000 1.104 128 F CA 1.627 59.779 58.000 0.253 0.000 1.232 128 F CB -0.512 38.568 39.000 0.133 0.000 0.987 128 F HN -0.077 nan 8.300 nan 0.000 0.475 129 L N -0.437 120.902 121.223 0.194 0.000 2.217 129 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 129 L C 2.084 178.946 176.870 -0.013 0.000 1.107 129 L CA 1.226 56.109 54.840 0.073 0.000 0.783 129 L CB -0.758 41.371 42.059 0.117 0.000 0.919 129 L HN 0.143 nan 8.230 nan 0.000 0.442 130 D N 0.402 120.800 120.400 -0.003 0.000 2.144 130 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 130 D C 2.071 178.316 176.300 -0.093 0.000 0.978 130 D CA 1.419 55.395 54.000 -0.041 0.000 0.833 130 D CB 0.085 40.864 40.800 -0.035 0.000 0.961 130 D HN 0.214 nan 8.370 nan 0.000 0.470 131 G N 0.508 109.239 108.800 -0.115 0.000 2.404 131 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.215 131 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.215 131 G C 1.601 176.280 174.900 -0.369 0.000 1.174 131 G CA 0.446 45.366 45.100 -0.301 0.000 0.780 131 G HN 0.194 nan 8.290 nan 0.000 0.537 132 E N 0.301 120.325 120.200 -0.295 0.000 2.130 132 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 132 E C 2.424 178.956 176.600 -0.113 0.000 0.998 132 E CA 0.880 57.166 56.400 -0.189 0.000 0.806 132 E CB -0.262 29.390 29.700 -0.081 0.000 0.738 132 E HN 0.536 nan 8.360 nan 0.000 0.459 133 R N 0.699 121.138 120.500 -0.103 0.000 2.073 133 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 133 R C 2.206 178.450 176.300 -0.093 0.000 1.134 133 R CA 1.779 57.837 56.100 -0.070 0.000 0.952 133 R CB -0.020 30.245 30.300 -0.058 0.000 0.850 133 R HN 0.177 nan 8.270 nan 0.000 0.433 134 Q N 0.084 119.797 119.800 -0.145 0.000 2.089 134 Q HA -0.007 4.333 4.340 -0.000 0.000 0.195 134 Q C 2.320 178.210 176.000 -0.183 0.000 0.963 134 Q CA 1.231 56.944 55.803 -0.150 0.000 0.834 134 Q CB 0.055 28.694 28.738 -0.165 0.000 0.906 134 Q HN 0.340 nan 8.270 nan 0.000 0.452 135 L N -0.052 120.984 121.223 -0.312 0.000 2.046 135 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 135 L C 2.396 179.178 176.870 -0.146 0.000 1.077 135 L CA 1.234 55.844 54.840 -0.383 0.000 0.747 135 L CB -0.907 40.639 42.059 -0.855 0.000 0.896 135 L HN 0.367 nan 8.230 nan 0.000 0.432 136 G N -0.646 108.128 108.800 -0.044 0.000 2.440 136 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 136 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 136 G C 1.580 176.507 174.900 0.045 0.000 1.154 136 G CA 1.341 46.529 45.100 0.147 0.000 0.767 136 G HN 0.285 nan 8.290 nan 0.000 0.552 137 T N 0.516 115.064 114.554 -0.009 0.000 2.684 137 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 137 T C 2.434 177.121 174.700 -0.021 0.000 1.036 137 T CA 1.562 63.649 62.100 -0.021 0.000 1.148 137 T CB -0.126 68.721 68.868 -0.035 0.000 0.863 137 T HN 0.278 nan 8.240 nan 0.000 0.436 138 R N 1.082 121.564 120.500 -0.030 0.000 2.073 138 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 138 R C 2.224 178.517 176.300 -0.012 0.000 1.134 138 R CA 1.236 57.319 56.100 -0.028 0.000 0.952 138 R CB -1.203 29.071 30.300 -0.043 0.000 0.850 138 R HN 0.332 nan 8.270 nan 0.000 0.433 139 L N 0.169 121.402 121.223 0.017 0.000 2.012 139 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 139 L C 2.119 178.980 176.870 -0.015 0.000 1.073 139 L CA 2.033 56.888 54.840 0.024 0.000 0.748 139 L CB -0.437 41.681 42.059 0.099 0.000 0.891 139 L HN 0.336 nan 8.230 nan 0.000 0.431 140 M N -1.124 118.467 119.600 -0.015 0.000 2.086 140 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 140 M C 2.140 178.413 176.300 -0.046 0.000 1.067 140 M CA 1.852 57.128 55.300 -0.040 0.000 1.116 140 M CB -0.522 32.054 32.600 -0.040 0.000 1.348 140 M HN 0.288 nan 8.290 nan 0.000 0.407 141 E N 0.650 120.830 120.200 -0.035 0.000 2.065 141 E HA -0.230 4.120 4.350 -0.000 0.000 0.201 141 E C 1.990 178.570 176.600 -0.033 0.000 1.016 141 E CA 1.450 57.831 56.400 -0.032 0.000 0.818 141 E CB -0.329 29.356 29.700 -0.025 0.000 0.749 141 E HN 0.480 nan 8.360 nan 0.000 0.453 142 L N 0.140 121.341 121.223 -0.036 0.000 2.056 142 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 142 L C 2.644 179.473 176.870 -0.069 0.000 1.078 142 L CA 1.129 55.942 54.840 -0.045 0.000 0.749 142 L CB -0.317 41.714 42.059 -0.048 0.000 0.901 142 L HN 0.042 nan 8.230 nan 0.000 0.433 143 R N 0.011 120.463 120.500 -0.080 0.000 2.092 143 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 143 R C 1.324 177.624 176.300 -0.001 0.000 1.119 143 R CA 1.015 57.065 56.100 -0.084 0.000 0.970 143 R CB -0.151 30.100 30.300 -0.082 0.000 0.864 143 R HN 0.386 nan 8.270 nan 0.000 0.440 144 N N 0.735 119.416 118.700 -0.032 0.000 2.362 144 N HA -0.015 4.725 4.740 -0.000 0.000 0.204 144 N C -0.584 174.918 175.510 -0.015 0.000 1.166 144 N CA 0.166 53.183 53.050 -0.055 0.000 0.831 144 N CB 0.350 38.750 38.487 -0.145 0.000 1.008 144 N HN 0.033 nan 8.380 nan 0.000 0.472 145 L N 1.862 123.087 121.223 0.003 0.000 2.255 145 L HA 0.271 4.611 4.340 -0.000 0.000 0.289 145 L C 0.046 176.935 176.870 0.031 0.000 1.046 145 L CA 0.063 54.910 54.840 0.013 0.000 0.816 145 L CB 0.077 42.138 42.059 0.002 0.000 1.197 145 L HN 0.113 nan 8.230 nan 0.000 0.427 146 N N 3.621 122.354 118.700 0.054 0.000 2.738 146 N HA -0.335 4.405 4.740 -0.000 0.000 0.249 146 N C 0.736 176.275 175.510 0.048 0.000 1.047 146 N CA 1.100 54.192 53.050 0.070 0.000 0.707 146 N CB -1.379 37.139 38.487 0.051 0.000 0.937 146 N HN 0.772 nan 8.380 nan 0.000 0.545 147 Y N -0.158 120.048 120.300 -0.157 0.000 2.298 147 Y HA -0.223 4.327 4.550 -0.000 0.000 0.287 147 Y C 1.485 177.135 175.900 -0.416 0.000 1.164 147 Y CA 1.881 59.769 58.100 -0.353 0.000 1.229 147 Y CB -0.097 38.021 38.460 -0.570 0.000 0.977 147 Y HN 0.401 nan 8.280 nan 0.000 0.538 148 Y N -1.500 118.843 120.300 0.073 0.000 2.444 148 Y HA 0.061 4.611 4.550 -0.000 0.000 0.249 148 Y C 1.789 177.684 175.900 -0.009 0.000 1.134 148 Y CA -0.123 57.977 58.100 0.000 0.000 1.261 148 Y CB 0.055 38.558 38.460 0.071 0.000 1.143 148 Y HN 0.020 nan 8.280 nan 0.000 0.523 149 D N 0.359 120.832 120.400 0.120 0.000 2.092 149 D HA -0.114 4.526 4.640 -0.000 0.000 0.193 149 D C 0.635 176.967 176.300 0.053 0.000 0.994 149 D CA 1.353 55.403 54.000 0.082 0.000 0.828 149 D CB -0.673 40.166 40.800 0.064 0.000 0.963 149 D HN 0.077 nan 8.370 nan 0.000 0.450 150 T N 3.928 118.498 114.554 0.026 0.000 2.817 150 T HA 0.181 4.531 4.350 -0.000 0.000 0.295 150 T C -2.105 172.607 174.700 0.019 0.000 0.958 150 T CA -0.990 61.125 62.100 0.025 0.000 1.157 150 T CB 1.221 70.106 68.868 0.029 0.000 0.898 150 T HN 0.081 nan 8.240 nan 0.000 0.536 151 P HA 0.220 nan 4.420 nan 0.000 0.274 151 P C 1.073 178.384 177.300 0.018 0.000 1.231 151 P CA -0.554 62.561 63.100 0.025 0.000 0.790 151 P CB 1.026 32.739 31.700 0.023 0.000 0.951 152 L N 0.917 122.150 121.223 0.017 0.000 2.051 152 L HA -0.284 4.056 4.340 -0.000 0.000 0.214 152 L C 2.332 179.211 176.870 0.015 0.000 1.076 152 L CA 1.902 56.750 54.840 0.015 0.000 0.758 152 L CB -0.742 41.327 42.059 0.017 0.000 0.890 152 L HN 0.371 nan 8.230 nan 0.000 0.433 153 E N -0.181 120.026 120.200 0.011 0.000 2.070 153 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 153 E C 2.012 178.617 176.600 0.008 0.000 1.004 153 E CA 1.659 58.063 56.400 0.007 0.000 0.805 153 E CB -0.162 29.540 29.700 0.003 0.000 0.744 153 E HN 0.511 nan 8.360 nan 0.000 0.451 154 E N -0.245 119.962 120.200 0.013 0.000 2.086 154 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 154 E C 1.939 178.555 176.600 0.028 0.000 0.975 154 E CA 0.266 56.674 56.400 0.014 0.000 0.813 154 E CB -0.048 29.663 29.700 0.017 0.000 0.768 154 E HN 0.153 nan 8.360 nan 0.000 0.457 155 L N 1.660 122.910 121.223 0.044 0.000 2.079 155 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 155 L C 2.189 179.109 176.870 0.082 0.000 1.081 155 L CA 1.732 56.622 54.840 0.083 0.000 0.752 155 L CB -0.351 41.737 42.059 0.049 0.000 0.896 155 L HN 0.045 nan 8.230 nan 0.000 0.433 156 R N -0.566 119.961 120.500 0.046 0.000 2.091 156 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 156 R C 2.267 178.579 176.300 0.021 0.000 1.136 156 R CA 1.844 57.967 56.100 0.038 0.000 0.959 156 R CB -0.307 30.006 30.300 0.021 0.000 0.856 156 R HN 0.390 nan 8.270 nan 0.000 0.437 157 K N 0.396 120.796 120.400 -0.001 0.000 2.103 157 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 157 K C 2.210 178.759 176.600 -0.085 0.000 1.052 157 K CA 1.208 57.474 56.287 -0.035 0.000 0.945 157 K CB 0.036 32.514 32.500 -0.037 0.000 0.722 157 K HN 0.272 nan 8.250 nan 0.000 0.443 158 Q N 0.305 120.053 119.800 -0.087 0.000 2.084 158 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 158 Q C 2.145 177.926 176.000 -0.365 0.000 0.978 158 Q CA 1.199 56.837 55.803 -0.274 0.000 0.844 158 Q CB -0.135 28.528 28.738 -0.124 0.000 0.898 158 Q HN 0.079 nan 8.270 nan 0.000 0.426 159 R N 0.565 121.057 120.500 -0.014 0.000 2.115 159 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 159 R C 0.888 177.202 176.300 0.024 0.000 1.111 159 R CA 1.540 57.717 56.100 0.128 0.000 0.976 159 R CB -0.560 29.867 30.300 0.212 0.000 0.870 159 R HN 0.352 nan 8.270 nan 0.000 0.445 160 G N -0.487 108.298 108.800 -0.025 0.000 2.171 160 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.238 160 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.238 160 G C -0.141 174.764 174.900 0.009 0.000 1.039 160 G CA 0.236 45.318 45.100 -0.031 0.000 0.759 160 G HN 0.375 nan 8.290 nan 0.000 0.501 161 V N -0.012 119.917 119.914 0.024 0.000 2.953 161 V HA 0.695 4.815 4.120 -0.000 0.000 0.304 161 V C 1.087 177.190 176.094 0.014 0.000 1.073 161 V CA -0.609 61.709 62.300 0.030 0.000 1.064 161 V CB 1.462 33.309 31.823 0.040 0.000 1.047 161 V HN 0.481 nan 8.190 nan 0.000 0.478 162 R N 4.288 124.796 120.500 0.013 0.000 2.215 162 R HA 0.425 4.765 4.340 -0.000 0.000 0.337 162 R C -1.291 175.015 176.300 0.011 0.000 1.010 162 R CA -0.557 55.548 56.100 0.007 0.000 0.871 162 R CB 1.036 31.340 30.300 0.006 0.000 1.134 162 R HN 0.602 nan 8.270 nan 0.000 0.477 163 V N 6.159 126.078 119.914 0.009 0.000 2.450 163 V HA -0.039 4.081 4.120 -0.000 0.000 0.281 163 V C 1.269 177.375 176.094 0.019 0.000 1.019 163 V CA 0.109 62.417 62.300 0.012 0.000 1.062 163 V CB 1.142 32.965 31.823 0.001 0.000 0.979 163 V HN 0.684 nan 8.190 nan 0.000 0.477 164 V N 3.916 123.853 119.914 0.038 0.000 2.575 164 V HA 0.117 4.237 4.120 -0.000 0.000 0.242 164 V C 0.652 176.817 176.094 0.118 0.000 1.045 164 V CA 1.071 63.407 62.300 0.059 0.000 1.065 164 V CB -0.191 31.664 31.823 0.054 0.000 0.717 164 V HN 0.957 nan 8.190 nan 0.000 0.467 165 H N -0.830 118.239 119.070 -0.002 0.000 3.079 165 H HA 0.573 5.129 4.556 -0.000 0.000 0.356 165 H C -2.053 173.276 175.328 0.002 0.000 1.221 165 H CA -0.570 55.477 56.048 -0.001 0.000 1.185 165 H CB 1.940 31.701 29.762 -0.001 0.000 1.882 165 H HN 0.097 nan 8.280 nan 0.000 0.543 166 L N 3.370 124.224 121.223 -0.616 0.000 2.422 166 L HA 0.431 4.771 4.340 -0.000 0.000 0.264 166 L C -0.793 175.848 176.870 -0.382 0.000 0.984 166 L CA -0.561 54.091 54.840 -0.314 0.000 0.819 166 L CB 2.670 44.626 42.059 -0.171 0.000 1.330 166 L HN 0.551 nan 8.230 nan 0.000 0.410 167 Q N 1.218 120.959 119.800 -0.100 0.000 2.315 167 Q HA 0.547 4.887 4.340 -0.000 0.000 0.273 167 Q C -1.149 174.850 176.000 -0.000 0.000 1.053 167 Q CA -0.464 55.330 55.803 -0.016 0.000 0.817 167 Q CB 3.122 31.930 28.738 0.117 0.000 1.326 167 Q HN 0.762 nan 8.270 nan 0.000 0.423 168 S N 0.000 115.697 115.700 -0.004 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.200 58.200 0.001 0.000 1.107 168 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517