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 1b5z_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cAALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 0.000 176.541 176.600 -0.099 0.000 0.988 1 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 1 K CB 0.000 32.333 32.500 -0.278 0.000 1.064 2 V N 2.525 122.388 119.914 -0.086 0.000 2.328 2 V HA 0.385 4.505 4.120 -0.000 0.000 0.278 2 V C -0.544 175.552 176.094 0.003 0.000 1.021 2 V CA -0.543 61.772 62.300 0.025 0.000 0.838 2 V CB 0.103 31.948 31.823 0.036 0.000 0.999 2 V HN 0.569 nan 8.190 nan 0.000 0.447 3 F N 2.636 122.602 119.950 0.026 0.000 2.450 3 F HA 0.257 4.783 4.527 -0.001 0.000 0.339 3 F C 0.992 176.783 175.800 -0.015 0.000 1.146 3 F CA 0.193 58.174 58.000 -0.032 0.000 1.267 3 F CB 0.572 39.498 39.000 -0.124 0.000 1.178 3 F HN 0.436 nan 8.300 nan 0.000 0.585 4 E N 2.780 123.079 120.200 0.165 0.000 2.313 4 E HA 0.130 4.480 4.350 -0.000 0.000 0.272 4 E C 1.056 177.636 176.600 -0.033 0.000 1.038 4 E CA -0.413 56.037 56.400 0.082 0.000 0.863 4 E CB 1.115 30.845 29.700 0.049 0.000 1.060 4 E HN 0.704 nan 8.360 nan 0.000 0.402 5 R N 2.629 123.090 120.500 -0.066 0.000 2.154 5 R HA -0.223 4.117 4.340 -0.000 0.000 0.236 5 R C 2.035 178.228 176.300 -0.179 0.000 1.121 5 R CA 2.794 58.760 56.100 -0.223 0.000 0.915 5 R CB -0.679 29.630 30.300 0.014 0.000 0.856 5 R HN 0.693 nan 8.270 nan 0.000 0.431 6 c N 0.562 119.125 118.600 -0.062 0.000 2.419 6 c HA -0.035 4.535 4.570 -0.000 0.000 0.281 6 c C 2.514 176.582 174.090 -0.037 0.000 1.336 6 c CA 0.726 57.031 56.329 -0.040 0.000 1.770 6 c CB -0.972 41.533 42.510 -0.008 0.000 1.929 6 c HN 0.672 nan 8.230 nan 0.000 0.509 7 E N 0.819 121.014 120.200 -0.008 0.000 2.051 7 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 7 E C 2.062 178.675 176.600 0.022 0.000 0.991 7 E CA 1.159 57.595 56.400 0.060 0.000 0.799 7 E CB -0.188 29.602 29.700 0.150 0.000 0.748 7 E HN 0.508 nan 8.360 nan 0.000 0.449 8 L N 0.896 122.047 121.223 -0.120 0.000 2.056 8 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 8 L C 2.295 178.975 176.870 -0.316 0.000 1.078 8 L CA 2.088 56.639 54.840 -0.482 0.000 0.749 8 L CB -0.753 40.862 42.059 -0.739 0.000 0.901 8 L HN 0.193 nan 8.230 nan 0.000 0.433 9 A N -0.198 122.501 122.820 -0.202 0.000 1.883 9 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 9 A C 2.418 179.958 177.584 -0.074 0.000 1.186 9 A CA 1.957 53.932 52.037 -0.104 0.000 0.624 9 A CB -0.578 18.393 19.000 -0.048 0.000 0.822 9 A HN 0.514 nan 8.150 nan 0.000 0.444 10 R N -1.061 119.402 120.500 -0.060 0.000 2.096 10 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 10 R C 2.234 178.504 176.300 -0.050 0.000 1.127 10 R CA 1.760 57.839 56.100 -0.036 0.000 0.968 10 R CB -0.700 29.592 30.300 -0.013 0.000 0.861 10 R HN 0.556 nan 8.270 nan 0.000 0.440 11 T N 1.627 116.132 114.554 -0.082 0.000 2.737 11 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 11 T C 1.925 176.550 174.700 -0.126 0.000 1.038 11 T CA 0.881 62.926 62.100 -0.092 0.000 1.144 11 T CB -0.112 68.686 68.868 -0.117 0.000 0.866 11 T HN 0.116 nan 8.240 nan 0.000 0.434 12 L N 0.713 121.836 121.223 -0.166 0.000 2.083 12 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 12 L C 2.717 179.510 176.870 -0.129 0.000 1.083 12 L CA 1.345 56.081 54.840 -0.173 0.000 0.752 12 L CB -0.471 41.491 42.059 -0.162 0.000 0.899 12 L HN 0.223 nan 8.230 nan 0.000 0.433 13 K N 0.243 120.600 120.400 -0.073 0.000 2.057 13 K HA -0.175 4.144 4.320 -0.000 0.000 0.206 13 K C 2.331 178.907 176.600 -0.040 0.000 1.050 13 K CA 1.050 57.316 56.287 -0.035 0.000 0.935 13 K CB 0.053 32.548 32.500 -0.009 0.000 0.715 13 K HN 0.126 nan 8.250 nan 0.000 0.439 14 R N 0.417 120.889 120.500 -0.046 0.000 2.083 14 R HA -0.051 4.288 4.340 -0.000 0.000 0.237 14 R C 1.691 177.960 176.300 -0.052 0.000 1.137 14 R CA 1.252 57.329 56.100 -0.038 0.000 0.951 14 R CB -0.184 30.096 30.300 -0.033 0.000 0.851 14 R HN 0.213 nan 8.270 nan 0.000 0.434 15 L N 0.471 121.643 121.223 -0.084 0.000 2.713 15 L HA 0.134 4.474 4.340 -0.000 0.000 0.245 15 L C 0.812 177.601 176.870 -0.135 0.000 1.169 15 L CA 0.294 55.067 54.840 -0.110 0.000 0.962 15 L CB -0.108 41.867 42.059 -0.139 0.000 1.161 15 L HN 0.468 nan 8.230 nan 0.000 0.427 16 G N -0.305 108.444 108.800 -0.085 0.000 2.249 16 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.273 16 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.273 16 G C 0.894 175.755 174.900 -0.064 0.000 1.036 16 G CA 0.317 45.389 45.100 -0.047 0.000 0.824 16 G HN 0.248 nan 8.290 nan 0.000 0.504 17 M N -0.230 119.283 119.600 -0.144 0.000 2.435 17 M HA 0.115 4.595 4.480 -0.000 0.000 0.265 17 M C 0.997 177.364 176.300 0.111 0.000 1.104 17 M CA 0.354 55.510 55.300 -0.241 0.000 1.140 17 M CB -0.489 31.729 32.600 -0.637 0.000 1.372 17 M HN 0.288 nan 8.290 nan 0.000 0.456 18 D N 1.050 121.519 120.400 0.116 0.000 2.368 18 D HA 0.285 4.925 4.640 -0.000 0.000 0.268 18 D C 1.179 177.591 176.300 0.186 0.000 1.298 18 D CA 1.492 55.601 54.000 0.182 0.000 0.938 18 D CB 0.119 40.984 40.800 0.108 0.000 1.101 18 D HN 0.567 nan 8.370 nan 0.000 0.509 19 G N 3.569 112.503 108.800 0.224 0.000 2.176 19 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.253 19 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.253 19 G C 0.298 175.292 174.900 0.156 0.000 0.979 19 G CA 0.125 45.313 45.100 0.145 0.000 0.641 19 G HN 0.603 nan 8.290 nan 0.000 0.530 20 Y N 2.579 122.988 120.300 0.181 0.000 2.745 20 Y HA 0.319 4.869 4.550 0.000 0.000 0.335 20 Y C 1.479 177.461 175.900 0.137 0.000 1.212 20 Y CA 0.715 58.911 58.100 0.160 0.000 1.535 20 Y CB 0.325 38.902 38.460 0.195 0.000 1.220 20 Y HN 0.332 nan 8.280 nan 0.000 0.531 21 R N 3.964 124.160 120.500 -0.506 0.000 3.758 21 R HA -0.207 4.133 4.340 -0.000 0.000 0.299 21 R C 1.076 177.286 176.300 -0.149 0.000 1.182 21 R CA 1.000 56.897 56.100 -0.339 0.000 0.809 21 R CB -2.071 28.061 30.300 -0.280 0.000 1.249 21 R HN 1.470 nan 8.270 nan 0.000 0.497 22 G N -0.722 108.021 108.800 -0.095 0.000 2.179 22 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 22 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 22 G C 0.320 175.184 174.900 -0.060 0.000 0.977 22 G CA 0.296 45.360 45.100 -0.060 0.000 0.641 22 G HN 0.389 nan 8.290 nan 0.000 0.533 23 I N 2.728 123.256 120.570 -0.070 0.000 2.352 23 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 23 I C 1.246 177.331 176.117 -0.054 0.000 1.036 23 I CA -0.059 61.115 61.300 -0.209 0.000 1.336 23 I CB 1.324 38.956 38.000 -0.613 0.000 1.407 23 I HN 0.335 nan 8.210 nan 0.000 0.497 24 S N 5.679 121.351 115.700 -0.046 0.000 2.603 24 S HA 0.142 4.612 4.470 -0.000 0.000 0.268 24 S C 0.901 175.592 174.600 0.151 0.000 1.317 24 S CA -0.763 57.480 58.200 0.071 0.000 1.012 24 S CB 1.388 64.628 63.200 0.065 0.000 0.926 24 S HN 0.607 nan 8.310 nan 0.000 0.539 25 L N 1.910 123.271 121.223 0.231 0.000 2.079 25 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 25 L C 2.544 179.553 176.870 0.230 0.000 1.081 25 L CA 2.325 57.337 54.840 0.287 0.000 0.752 25 L CB -1.546 40.617 42.059 0.175 0.000 0.896 25 L HN 0.955 nan 8.230 nan 0.000 0.433 26 A N -0.971 121.950 122.820 0.169 0.000 2.015 26 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 26 A C 2.094 179.750 177.584 0.120 0.000 1.163 26 A CA 1.674 53.816 52.037 0.176 0.000 0.646 26 A CB -0.628 18.486 19.000 0.190 0.000 0.806 26 A HN 0.619 nan 8.150 nan 0.000 0.448 27 N N -1.577 117.173 118.700 0.083 0.000 2.376 27 N HA -0.094 4.646 4.740 -0.000 0.000 0.177 27 N C 1.492 176.986 175.510 -0.026 0.000 1.024 27 N CA 0.792 53.886 53.050 0.075 0.000 0.893 27 N CB -0.200 38.309 38.487 0.036 0.000 0.980 27 N HN 0.768 nan 8.380 nan 0.000 0.439 28 W N 1.031 122.335 121.300 0.007 0.000 2.409 28 W HA 0.072 4.733 4.660 0.002 0.000 0.299 28 W C 2.357 178.903 176.519 0.045 0.000 1.203 28 W CA 0.073 57.395 57.345 -0.037 0.000 1.298 28 W CB -0.031 29.403 29.460 -0.043 0.000 1.127 28 W HN -0.036 nan 8.180 nan 0.000 0.528 29 M N -0.760 118.994 119.600 0.257 0.000 2.086 29 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 29 M C 2.207 178.527 176.300 0.034 0.000 1.067 29 M CA 1.227 56.629 55.300 0.169 0.000 1.116 29 M CB -1.939 30.762 32.600 0.169 0.000 1.348 29 M HN 0.179 nan 8.290 nan 0.000 0.407 30 c N 0.695 119.135 118.600 -0.266 0.000 2.429 30 c HA -0.165 4.405 4.570 -0.000 0.000 0.277 30 c C 2.853 176.973 174.090 0.049 0.000 1.262 30 c CA 0.942 56.940 56.329 -0.552 0.000 1.733 30 c CB -1.276 40.918 42.510 -0.525 0.000 2.010 30 c HN 0.545 nan 8.230 nan 0.000 0.483 31 L N 2.073 123.393 121.223 0.161 0.000 1.989 31 L HA 0.011 4.350 4.340 -0.000 0.000 0.211 31 L C 2.648 179.598 176.870 0.134 0.000 1.071 31 L CA 2.783 57.723 54.840 0.167 0.000 0.749 31 L CB -0.984 41.054 42.059 -0.035 0.000 0.890 31 L HN 0.344 nan 8.230 nan 0.000 0.431 32 A N -0.488 122.447 122.820 0.191 0.000 1.883 32 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 32 A C 2.428 180.033 177.584 0.035 0.000 1.186 32 A CA 1.969 54.089 52.037 0.138 0.000 0.624 32 A CB -0.750 18.350 19.000 0.166 0.000 0.822 32 A HN 0.456 nan 8.150 nan 0.000 0.444 33 K N -0.695 119.685 120.400 -0.033 0.000 1.991 33 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 33 K C 1.780 178.089 176.600 -0.485 0.000 1.049 33 K CA 2.026 57.997 56.287 -0.527 0.000 0.932 33 K CB -0.521 31.707 32.500 -0.453 0.000 0.717 33 K HN 0.684 nan 8.250 nan 0.000 0.441 34 W N 1.495 122.749 121.300 -0.078 0.000 2.519 34 W HA -0.029 4.631 4.660 -0.000 0.000 0.266 34 W C 2.235 178.747 176.519 -0.012 0.000 1.253 34 W CA 0.126 57.449 57.345 -0.036 0.000 1.274 34 W CB 0.150 29.601 29.460 -0.014 0.000 1.114 34 W HN 0.184 nan 8.180 nan 0.000 0.596 35 E N -0.433 119.854 120.200 0.145 0.000 2.042 35 E HA -0.075 4.275 4.350 -0.000 0.000 0.189 35 E C 2.043 178.684 176.600 0.067 0.000 0.974 35 E CA 1.785 58.260 56.400 0.125 0.000 0.806 35 E CB -0.537 29.220 29.700 0.096 0.000 0.769 35 E HN 0.290 nan 8.360 nan 0.000 0.451 36 S N -2.067 113.633 115.700 0.000 0.000 2.687 36 S HA 0.327 4.797 4.470 -0.000 0.000 0.247 36 S C 1.323 175.874 174.600 -0.081 0.000 1.050 36 S CA 0.467 58.658 58.200 -0.015 0.000 1.063 36 S CB 1.127 64.329 63.200 0.003 0.000 1.039 36 S HN 0.257 nan 8.310 nan 0.000 0.580 37 G N 1.376 110.049 108.800 -0.212 0.000 2.198 37 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.257 37 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.257 37 G C 0.230 174.965 174.900 -0.275 0.000 1.042 37 G CA 0.017 44.891 45.100 -0.376 0.000 0.791 37 G HN 0.818 nan 8.290 nan 0.000 0.502 38 Y N -2.998 117.273 120.300 -0.048 0.000 4.272 38 Y HA -0.185 4.365 4.550 0.000 0.000 0.232 38 Y C 0.788 176.728 175.900 0.066 0.000 1.149 38 Y CA 0.388 58.484 58.100 -0.007 0.000 1.961 38 Y CB -2.252 36.236 38.460 0.046 0.000 1.611 38 Y HN 0.715 nan 8.280 nan 0.000 0.682 39 N N 0.882 119.661 118.700 0.132 0.000 2.457 39 N HA 0.289 5.029 4.740 -0.000 0.000 0.250 39 N C 1.042 176.598 175.510 0.078 0.000 0.982 39 N CA 0.433 53.541 53.050 0.096 0.000 0.941 39 N CB 1.134 39.647 38.487 0.043 0.000 1.120 39 N HN 0.239 nan 8.380 nan 0.000 0.505 40 T N 1.261 115.874 114.554 0.099 0.000 2.962 40 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 40 T C 0.930 175.673 174.700 0.072 0.000 1.088 40 T CA 0.956 63.105 62.100 0.081 0.000 1.127 40 T CB -0.077 68.853 68.868 0.103 0.000 0.883 40 T HN 0.568 nan 8.240 nan 0.000 0.493 41 R N 1.410 121.945 120.500 0.059 0.000 2.552 41 R HA 0.721 5.061 4.340 -0.000 0.000 0.314 41 R C 0.442 176.777 176.300 0.058 0.000 1.041 41 R CA -0.316 55.823 56.100 0.066 0.000 1.076 41 R CB -0.983 29.347 30.300 0.050 0.000 1.290 41 R HN 0.350 nan 8.270 nan 0.000 0.563 42 A N 0.999 123.851 122.820 0.054 0.000 2.440 42 A HA 0.494 4.814 4.320 -0.000 0.000 0.251 42 A C 0.144 177.742 177.584 0.023 0.000 1.089 42 A CA 0.191 52.250 52.037 0.037 0.000 0.779 42 A CB 0.123 19.146 19.000 0.039 0.000 1.022 42 A HN 0.508 nan 8.150 nan 0.000 0.492 43 T N -0.269 114.273 114.554 -0.019 0.000 2.912 43 T HA 0.597 4.947 4.350 -0.000 0.000 0.299 43 T C -0.965 173.697 174.700 -0.063 0.000 1.052 43 T CA -0.848 61.180 62.100 -0.120 0.000 0.996 43 T CB 1.472 70.219 68.868 -0.201 0.000 1.070 43 T HN 0.616 nan 8.240 nan 0.000 0.465 44 N N 1.375 120.031 118.700 -0.074 0.000 2.540 44 N HA 0.340 5.080 4.740 -0.000 0.000 0.275 44 N C -1.827 173.701 175.510 0.031 0.000 1.053 44 N CA -0.680 52.375 53.050 0.008 0.000 0.876 44 N CB 0.998 39.508 38.487 0.037 0.000 1.284 44 N HN 0.747 nan 8.380 nan 0.000 0.518 45 Y N 3.450 123.715 120.300 -0.058 0.000 2.336 45 Y HA 0.423 4.973 4.550 -0.000 0.000 0.335 45 Y C -0.623 175.274 175.900 -0.006 0.000 1.046 45 Y CA -0.607 57.469 58.100 -0.039 0.000 1.198 45 Y CB 0.555 38.995 38.460 -0.032 0.000 1.182 45 Y HN 0.452 nan 8.280 nan 0.000 0.502 46 N N 6.103 124.465 118.700 -0.563 0.000 2.546 46 N HA 0.263 5.003 4.740 -0.000 0.000 0.238 46 N C 0.432 175.460 175.510 -0.803 0.000 0.984 46 N CA 0.257 53.016 53.050 -0.484 0.000 0.935 46 N CB 1.787 40.151 38.487 -0.206 0.000 1.122 46 N HN 0.865 nan 8.380 nan 0.000 0.510 47 A N 2.213 124.556 122.820 -0.794 0.000 2.024 47 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 47 A C 2.069 179.519 177.584 -0.225 0.000 1.164 47 A CA 1.865 53.579 52.037 -0.539 0.000 0.643 47 A CB -0.602 18.285 19.000 -0.188 0.000 0.806 47 A HN 0.643 nan 8.150 nan 0.000 0.451 48 G N 0.428 109.121 108.800 -0.178 0.000 2.422 48 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 48 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 48 G C 0.918 175.777 174.900 -0.068 0.000 1.146 48 G CA 1.392 46.439 45.100 -0.089 0.000 0.769 48 G HN 0.710 nan 8.290 nan 0.000 0.547 49 D N -1.920 118.427 120.400 -0.088 0.000 2.540 49 D HA 0.078 4.718 4.640 -0.000 0.000 0.229 49 D C 0.948 177.225 176.300 -0.038 0.000 1.250 49 D CA -0.617 53.351 54.000 -0.054 0.000 0.817 49 D CB -0.376 40.395 40.800 -0.049 0.000 1.060 49 D HN 0.218 nan 8.370 nan 0.000 0.508 50 R N 0.162 120.632 120.500 -0.051 0.000 3.627 50 R HA -0.162 4.178 4.340 -0.000 0.000 0.281 50 R C -0.201 176.186 176.300 0.145 0.000 1.140 50 R CA 1.086 57.247 56.100 0.102 0.000 0.761 50 R CB -2.528 27.866 30.300 0.157 0.000 1.181 50 R HN 0.537 nan 8.270 nan 0.000 0.472 51 S N -1.249 114.471 115.700 0.033 0.000 2.681 51 S HA 0.700 5.170 4.470 -0.000 0.000 0.299 51 S C 0.064 174.740 174.600 0.127 0.000 1.113 51 S CA -0.596 57.655 58.200 0.085 0.000 1.013 51 S CB 2.817 66.026 63.200 0.014 0.000 1.076 51 S HN 0.096 nan 8.310 nan 0.000 0.534 52 T N 1.769 116.431 114.554 0.179 0.000 2.886 52 T HA 0.472 4.822 4.350 -0.000 0.000 0.292 52 T C -1.586 173.137 174.700 0.037 0.000 1.012 52 T CA -0.721 61.416 62.100 0.061 0.000 0.982 52 T CB 1.338 70.163 68.868 -0.071 0.000 1.018 52 T HN 0.632 nan 8.240 nan 0.000 0.451 53 D N 1.718 122.102 120.400 -0.027 0.000 2.225 53 D HA 0.354 4.993 4.640 -0.000 0.000 0.248 53 D C -0.841 175.427 176.300 -0.054 0.000 1.096 53 D CA 0.046 54.116 54.000 0.117 0.000 0.863 53 D CB 1.092 41.990 40.800 0.164 0.000 1.156 53 D HN 0.425 nan 8.370 nan 0.000 0.450 54 Y N 0.306 120.726 120.300 0.200 0.000 2.393 54 Y HA 0.475 5.025 4.550 0.000 0.000 0.341 54 Y C 1.187 177.184 175.900 0.161 0.000 0.988 54 Y CA -0.218 57.981 58.100 0.164 0.000 1.078 54 Y CB 2.052 40.604 38.460 0.153 0.000 1.203 54 Y HN 0.650 nan 8.280 nan 0.000 0.453 55 G N 2.123 111.077 108.800 0.256 0.000 2.645 55 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.239 55 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.239 55 G C 0.719 175.666 174.900 0.078 0.000 1.331 55 G CA 0.074 45.270 45.100 0.160 0.000 0.890 55 G HN 0.855 nan 8.290 nan 0.000 0.572 56 I N -0.937 119.605 120.570 -0.048 0.000 2.454 56 I HA 0.003 4.173 4.170 -0.000 0.000 0.254 56 I C 1.949 177.887 176.117 -0.299 0.000 1.156 56 I CA 1.741 62.904 61.300 -0.229 0.000 1.433 56 I CB -0.135 37.604 38.000 -0.435 0.000 1.082 56 I HN 0.370 nan 8.210 nan 0.000 0.432 57 F N 0.442 120.431 119.950 0.065 0.000 2.695 57 F HA 0.224 4.750 4.527 -0.001 0.000 0.303 57 F C 0.739 176.653 175.800 0.190 0.000 1.091 57 F CA -0.490 57.517 58.000 0.011 0.000 1.300 57 F CB -0.209 38.798 39.000 0.013 0.000 1.071 57 F HN -0.024 nan 8.300 nan 0.000 0.578 58 Q N 1.142 121.159 119.800 0.362 0.000 2.443 58 Q HA -0.211 4.129 4.340 -0.000 0.000 0.337 58 Q C -0.274 176.065 176.000 0.565 0.000 1.401 58 Q CA 0.611 56.651 55.803 0.395 0.000 0.943 58 Q CB -1.830 27.106 28.738 0.330 0.000 1.177 58 Q HN 0.452 nan 8.270 nan 0.000 0.394 59 I N 1.086 121.976 120.570 0.533 0.000 2.416 59 I HA 0.087 4.256 4.170 -0.000 0.000 0.288 59 I C 1.297 177.714 176.117 0.500 0.000 1.051 59 I CA -0.139 61.461 61.300 0.498 0.000 1.375 59 I CB 0.614 38.853 38.000 0.397 0.000 1.407 59 I HN 0.157 nan 8.210 nan 0.000 0.516 60 N N 4.008 123.015 118.700 0.511 0.000 2.513 60 N HA -0.027 4.713 4.740 -0.000 0.000 0.268 60 N C 1.088 176.824 175.510 0.376 0.000 1.180 60 N CA 0.023 53.330 53.050 0.429 0.000 0.948 60 N CB 1.174 39.884 38.487 0.372 0.000 1.083 60 N HN 0.723 nan 8.380 nan 0.000 0.455 61 S N 3.412 119.300 115.700 0.314 0.000 2.515 61 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 61 S C 1.689 176.294 174.600 0.009 0.000 0.987 61 S CA 0.419 58.745 58.200 0.211 0.000 0.936 61 S CB 0.006 63.398 63.200 0.319 0.000 0.766 61 S HN 0.726 nan 8.310 nan 0.000 0.528 62 R N -0.375 120.042 120.500 -0.138 0.000 2.153 62 R HA 0.038 4.378 4.340 -0.000 0.000 0.218 62 R C 0.973 176.850 176.300 -0.705 0.000 1.072 62 R CA 1.129 56.951 56.100 -0.463 0.000 0.990 62 R CB -0.070 29.811 30.300 -0.698 0.000 0.889 62 R HN 0.560 nan 8.270 nan 0.000 0.452 63 Y N -2.981 117.138 120.300 -0.301 0.000 2.585 63 Y HA 0.184 4.734 4.550 -0.001 0.000 0.272 63 Y C 1.038 176.484 175.900 -0.755 0.000 1.119 63 Y CA -0.357 57.325 58.100 -0.696 0.000 1.255 63 Y CB 0.035 37.755 38.460 -1.232 0.000 1.284 63 Y HN 0.008 nan 8.280 nan 0.000 0.499 64 W N -0.471 120.911 121.300 0.135 0.000 2.792 64 W HA 0.316 4.975 4.660 -0.001 0.000 0.262 64 W C 0.426 176.966 176.519 0.036 0.000 1.212 64 W CA -0.018 57.369 57.345 0.070 0.000 1.433 64 W CB 0.283 29.790 29.460 0.078 0.000 1.004 64 W HN -0.027 nan 8.180 nan 0.000 0.608 65 c N -0.320 118.410 118.600 0.217 0.000 3.080 65 c HA 0.677 5.247 4.570 -0.000 0.000 0.307 65 c C -0.558 173.549 174.090 0.027 0.000 1.311 65 c CA -1.315 55.074 56.329 0.099 0.000 1.533 65 c CB 0.984 43.520 42.510 0.044 0.000 1.970 65 c HN 0.164 nan 8.230 nan 0.000 0.467 66 N N 0.942 119.640 118.700 -0.005 0.000 2.419 66 N HA 0.475 5.215 4.740 -0.000 0.000 0.277 66 N C 0.080 175.555 175.510 -0.057 0.000 1.006 66 N CA -0.047 52.994 53.050 -0.015 0.000 0.923 66 N CB 1.098 39.588 38.487 0.005 0.000 1.140 66 N HN 0.882 nan 8.380 nan 0.000 0.488 67 D N 1.965 122.351 120.400 -0.024 0.000 2.500 67 D HA 0.168 4.808 4.640 -0.000 0.000 0.217 67 D C 0.960 177.276 176.300 0.028 0.000 1.159 67 D CA 0.251 54.246 54.000 -0.009 0.000 0.828 67 D CB -0.463 40.380 40.800 0.071 0.000 1.039 67 D HN 0.688 nan 8.370 nan 0.000 0.512 68 G N 1.244 110.056 108.800 0.020 0.000 2.187 68 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.261 68 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.261 68 G C 0.768 175.684 174.900 0.028 0.000 1.000 68 G CA 0.814 45.925 45.100 0.018 0.000 0.718 68 G HN 0.490 nan 8.290 nan 0.000 0.519 69 K N -0.713 119.716 120.400 0.047 0.000 2.517 69 K HA 0.170 4.490 4.320 -0.000 0.000 0.210 69 K C 0.062 176.701 176.600 0.066 0.000 1.166 69 K CA 0.201 56.520 56.287 0.054 0.000 1.030 69 K CB 1.094 33.633 32.500 0.064 0.000 0.974 69 K HN 0.247 nan 8.250 nan 0.000 0.585 70 T N 3.268 117.853 114.554 0.052 0.000 2.770 70 T HA 0.316 4.666 4.350 -0.000 0.000 0.283 70 T C -2.661 172.035 174.700 -0.007 0.000 0.988 70 T CA -1.674 60.446 62.100 0.033 0.000 0.957 70 T CB 1.678 70.560 68.868 0.024 0.000 0.930 70 T HN -0.151 nan 8.240 nan 0.000 0.443 71 P HA 0.275 nan 4.420 nan 0.000 0.268 71 P C 0.924 178.188 177.300 -0.060 0.000 1.204 71 P CA 0.350 63.434 63.100 -0.026 0.000 0.768 71 P CB 0.295 31.986 31.700 -0.016 0.000 0.842 72 G N 2.122 110.889 108.800 -0.055 0.000 2.356 72 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.296 72 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.296 72 G C 0.363 175.190 174.900 -0.122 0.000 1.022 72 G CA 0.053 45.109 45.100 -0.074 0.000 0.961 72 G HN 0.817 nan 8.290 nan 0.000 0.510 73 A N -0.756 122.000 122.820 -0.107 0.000 2.331 73 A HA 0.818 5.138 4.320 -0.000 0.000 0.283 73 A C 0.598 178.118 177.584 -0.106 0.000 1.142 73 A CA 0.146 52.099 52.037 -0.140 0.000 0.812 73 A CB 1.292 20.238 19.000 -0.091 0.000 1.074 73 A HN 1.924 nan 8.150 nan 0.000 0.497 74 V N 0.694 120.524 119.914 -0.140 0.000 2.581 74 V HA 0.663 4.783 4.120 -0.000 0.000 0.303 74 V C -0.264 175.788 176.094 -0.070 0.000 1.041 74 V CA -0.883 61.367 62.300 -0.083 0.000 0.907 74 V CB 1.836 33.607 31.823 -0.087 0.000 0.994 74 V HN 0.795 nan 8.190 nan 0.000 0.442 75 N N 3.143 121.849 118.700 0.009 0.000 3.112 75 N HA 0.508 5.248 4.740 -0.000 0.000 0.270 75 N C 0.878 176.419 175.510 0.053 0.000 1.385 75 N CA 0.202 53.289 53.050 0.063 0.000 0.986 75 N CB 0.931 39.488 38.487 0.116 0.000 1.261 75 N HN 0.960 nan 8.380 nan 0.000 0.495 76 A N 0.388 123.191 122.820 -0.029 0.000 1.978 76 A HA -0.130 4.189 4.320 -0.000 0.000 0.220 76 A C 1.922 179.410 177.584 -0.160 0.000 1.170 76 A CA 1.143 53.128 52.037 -0.087 0.000 0.636 76 A CB -0.514 18.467 19.000 -0.031 0.000 0.810 76 A HN 0.655 nan 8.150 nan 0.000 0.448 77 c N -1.661 116.968 118.600 0.049 0.000 2.618 77 c HA 0.219 4.789 4.570 -0.000 0.000 0.264 77 c C 0.600 174.692 174.090 0.003 0.000 1.334 77 c CA 0.127 56.468 56.329 0.020 0.000 1.731 77 c CB -2.001 40.587 42.510 0.130 0.000 1.852 77 c HN 0.793 nan 8.230 nan 0.000 0.566 78 H N -0.618 118.506 119.070 0.090 0.000 2.672 78 H HA -0.143 4.413 4.556 -0.001 0.000 0.325 78 H C -0.380 174.971 175.328 0.039 0.000 1.158 78 H CA 0.125 56.204 56.048 0.051 0.000 1.134 78 H CB -1.447 28.340 29.762 0.043 0.000 1.553 78 H HN 0.446 nan 8.280 nan 0.000 0.419 79 L N 0.840 122.144 121.223 0.135 0.000 2.466 79 L HA 0.345 4.685 4.340 -0.000 0.000 0.258 79 L C 0.229 177.118 176.870 0.032 0.000 0.973 79 L CA -0.782 54.102 54.840 0.072 0.000 0.826 79 L CB 2.177 44.273 42.059 0.062 0.000 1.372 79 L HN 0.316 nan 8.230 nan 0.000 0.409 80 S N -0.548 115.152 115.700 -0.000 0.000 2.565 80 S HA 0.098 4.568 4.470 -0.000 0.000 0.276 80 S C 1.015 175.548 174.600 -0.112 0.000 1.326 80 S CA -0.771 57.402 58.200 -0.046 0.000 1.045 80 S CB 1.253 64.431 63.200 -0.036 0.000 0.918 80 S HN 0.712 nan 8.310 nan 0.000 0.505 81 c N 2.162 120.613 118.600 -0.248 0.000 2.419 81 c HA 0.000 4.570 4.570 -0.000 0.000 0.283 81 c C 2.957 176.808 174.090 -0.399 0.000 1.373 81 c CA 0.785 56.797 56.329 -0.529 0.000 1.781 81 c CB -2.187 39.540 42.510 -1.305 0.000 1.886 81 c HN 1.019 nan 8.230 nan 0.000 0.520 82 A N 0.685 123.383 122.820 -0.204 0.000 1.972 82 A HA 0.071 4.390 4.320 -0.000 0.000 0.219 82 A C 2.330 179.906 177.584 -0.014 0.000 1.169 82 A CA 1.821 53.822 52.037 -0.060 0.000 0.635 82 A CB -0.626 18.360 19.000 -0.023 0.000 0.810 82 A HN 0.590 nan 8.150 nan 0.000 0.446 83 A N -0.602 122.205 122.820 -0.022 0.000 2.172 83 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 83 A C 1.696 179.299 177.584 0.032 0.000 1.154 83 A CA 0.866 52.908 52.037 0.009 0.000 0.701 83 A CB -0.443 18.562 19.000 0.010 0.000 0.789 83 A HN 0.470 nan 8.150 nan 0.000 0.465 84 L N -0.855 120.391 121.223 0.038 0.000 2.611 84 L HA 0.214 4.554 4.340 -0.000 0.000 0.229 84 L C 0.740 177.687 176.870 0.128 0.000 1.137 84 L CA 0.093 54.991 54.840 0.096 0.000 0.901 84 L CB -0.008 42.135 42.059 0.141 0.000 1.098 84 L HN 0.314 nan 8.230 nan 0.000 0.456 85 L N -0.693 120.594 121.223 0.108 0.000 3.122 85 L HA 0.242 4.582 4.340 -0.000 0.000 0.274 85 L C 0.314 177.227 176.870 0.072 0.000 1.222 85 L CA -0.119 54.789 54.840 0.115 0.000 1.028 85 L CB 0.357 42.504 42.059 0.146 0.000 1.386 85 L HN 0.291 nan 8.230 nan 0.000 0.578 86 Q N -0.229 119.607 119.800 0.059 0.000 2.256 86 Q HA 0.095 4.435 4.340 -0.000 0.000 0.232 86 Q C 0.054 176.079 176.000 0.042 0.000 0.965 86 Q CA -0.569 55.258 55.803 0.041 0.000 0.908 86 Q CB 1.402 30.161 28.738 0.034 0.000 1.209 86 Q HN -0.012 nan 8.270 nan 0.000 0.489 87 D N 0.167 120.577 120.400 0.016 0.000 2.183 87 D HA -0.094 4.545 4.640 -0.000 0.000 0.203 87 D C 0.112 176.439 176.300 0.044 0.000 0.969 87 D CA 0.910 54.903 54.000 -0.012 0.000 0.842 87 D CB 0.072 40.833 40.800 -0.065 0.000 0.957 87 D HN 0.325 nan 8.370 nan 0.000 0.484 88 N N 1.208 119.935 118.700 0.044 0.000 2.401 88 N HA 0.019 4.759 4.740 -0.000 0.000 0.255 88 N C 0.925 176.478 175.510 0.071 0.000 1.110 88 N CA -0.105 52.983 53.050 0.062 0.000 0.949 88 N CB 0.672 39.178 38.487 0.031 0.000 1.110 88 N HN 0.148 nan 8.380 nan 0.000 0.490 89 I N 1.580 122.206 120.570 0.092 0.000 3.564 89 I HA 0.144 4.314 4.170 -0.000 0.000 0.294 89 I C 1.690 177.815 176.117 0.012 0.000 1.289 89 I CA -0.030 61.295 61.300 0.042 0.000 1.325 89 I CB -0.035 37.953 38.000 -0.021 0.000 1.039 89 I HN 0.335 nan 8.210 nan 0.000 0.474 90 A N 2.423 125.246 122.820 0.005 0.000 1.896 90 A HA -0.323 3.997 4.320 -0.000 0.000 0.220 90 A C 1.767 179.340 177.584 -0.017 0.000 1.206 90 A CA 2.785 54.812 52.037 -0.018 0.000 0.647 90 A CB -1.072 17.921 19.000 -0.012 0.000 0.828 90 A HN 0.563 nan 8.150 nan 0.000 0.455 91 D N -0.337 120.066 120.400 0.005 0.000 2.144 91 D HA 0.060 4.700 4.640 -0.000 0.000 0.199 91 D C 2.196 178.511 176.300 0.026 0.000 0.984 91 D CA 1.492 55.499 54.000 0.012 0.000 0.834 91 D CB -0.248 40.566 40.800 0.024 0.000 0.955 91 D HN 0.497 nan 8.370 nan 0.000 0.465 92 A N 0.356 123.210 122.820 0.057 0.000 1.873 92 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 92 A C 2.385 180.042 177.584 0.122 0.000 1.186 92 A CA 1.036 53.151 52.037 0.131 0.000 0.616 92 A CB -0.885 18.206 19.000 0.152 0.000 0.823 92 A HN 0.135 nan 8.150 nan 0.000 0.442 93 V N 0.003 119.953 119.914 0.060 0.000 2.392 93 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 93 V C 3.042 178.985 176.094 -0.253 0.000 1.059 93 V CA 2.026 64.253 62.300 -0.121 0.000 1.051 93 V CB -1.171 30.552 31.823 -0.166 0.000 0.658 93 V HN 0.628 nan 8.190 nan 0.000 0.455 94 A N -1.396 121.332 122.820 -0.155 0.000 1.933 94 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 94 A C 2.399 179.896 177.584 -0.144 0.000 1.175 94 A CA 2.041 53.984 52.037 -0.156 0.000 0.628 94 A CB -1.084 17.867 19.000 -0.082 0.000 0.814 94 A HN 0.616 nan 8.150 nan 0.000 0.444 95 c N -0.871 117.674 118.600 -0.092 0.000 2.457 95 c HA 0.238 4.808 4.570 -0.000 0.000 0.278 95 c C 3.133 177.110 174.090 -0.188 0.000 1.309 95 c CA 0.903 57.182 56.329 -0.083 0.000 1.735 95 c CB -1.264 41.250 42.510 0.008 0.000 1.992 95 c HN 0.665 nan 8.230 nan 0.000 0.493 96 A N 0.453 123.150 122.820 -0.204 0.000 1.972 96 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 96 A C 2.212 179.669 177.584 -0.211 0.000 1.169 96 A CA 1.710 53.603 52.037 -0.240 0.000 0.635 96 A CB -0.539 18.074 19.000 -0.645 0.000 0.810 96 A HN 0.762 nan 8.150 nan 0.000 0.446 97 K N -0.924 119.273 120.400 -0.338 0.000 2.097 97 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 97 K C 2.307 178.885 176.600 -0.037 0.000 1.050 97 K CA 1.425 57.526 56.287 -0.311 0.000 0.938 97 K CB -0.122 31.962 32.500 -0.692 0.000 0.718 97 K HN 0.343 nan 8.250 nan 0.000 0.442 98 R N 1.466 121.895 120.500 -0.119 0.000 2.066 98 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 98 R C 1.920 178.094 176.300 -0.209 0.000 1.131 98 R CA 1.307 57.360 56.100 -0.080 0.000 0.955 98 R CB -0.801 29.466 30.300 -0.055 0.000 0.851 98 R HN -0.058 nan 8.270 nan 0.000 0.432 99 V N 0.910 120.490 119.914 -0.557 0.000 2.332 99 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 99 V C 2.301 178.157 176.094 -0.397 0.000 1.055 99 V CA 1.935 63.621 62.300 -1.024 0.000 1.038 99 V CB -0.710 30.375 31.823 -1.229 0.000 0.651 99 V HN 0.467 nan 8.190 nan 0.000 0.450 100 V N -1.628 118.212 119.914 -0.123 0.000 3.217 100 V HA 0.000 4.120 4.120 -0.000 0.000 0.264 100 V C 2.160 178.266 176.094 0.019 0.000 1.135 100 V CA 1.197 63.496 62.300 -0.002 0.000 1.142 100 V CB -0.919 30.986 31.823 0.138 0.000 0.754 100 V HN 0.403 nan 8.190 nan 0.000 0.484 101 R N 0.492 121.019 120.500 0.046 0.000 2.316 101 R HA 0.088 4.428 4.340 -0.000 0.000 0.202 101 R C 0.210 176.526 176.300 0.027 0.000 1.029 101 R CA 0.420 56.546 56.100 0.044 0.000 1.018 101 R CB -0.185 30.159 30.300 0.073 0.000 0.888 101 R HN 0.538 nan 8.270 nan 0.000 0.471 102 D N -0.234 120.184 120.400 0.031 0.000 2.344 102 D HA 0.079 4.719 4.640 -0.000 0.000 0.244 102 D C -1.456 174.844 176.300 -0.000 0.000 1.134 102 D CA -1.930 52.098 54.000 0.046 0.000 0.930 102 D CB 1.004 41.877 40.800 0.122 0.000 1.175 102 D HN -0.265 nan 8.370 nan 0.000 0.437 103 P HA -0.253 nan 4.420 nan 0.000 0.222 103 P C 0.971 178.252 177.300 -0.032 0.000 1.159 103 P CA 1.660 64.748 63.100 -0.020 0.000 0.920 103 P CB 0.179 31.867 31.700 -0.020 0.000 0.793 104 Q N -1.321 118.456 119.800 -0.038 0.000 2.291 104 Q HA 0.010 4.350 4.340 -0.000 0.000 0.205 104 Q C 1.425 177.382 176.000 -0.071 0.000 0.970 104 Q CA 0.942 56.717 55.803 -0.046 0.000 0.876 104 Q CB -0.511 28.196 28.738 -0.051 0.000 0.935 104 Q HN 0.308 nan 8.270 nan 0.000 0.455 105 G N 1.546 110.295 108.800 -0.084 0.000 2.564 105 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.273 105 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.273 105 G C 0.490 175.292 174.900 -0.163 0.000 1.242 105 G CA 0.112 45.140 45.100 -0.121 0.000 0.951 105 G HN 0.411 nan 8.290 nan 0.000 0.564 106 I N 1.208 121.600 120.570 -0.296 0.000 2.850 106 I HA -0.039 4.131 4.170 -0.000 0.000 0.266 106 I C 2.625 178.590 176.117 -0.253 0.000 1.257 106 I CA 1.385 62.458 61.300 -0.379 0.000 1.465 106 I CB -0.195 37.168 38.000 -1.062 0.000 1.091 106 I HN 0.487 nan 8.210 nan 0.000 0.467 107 R N 0.375 120.775 120.500 -0.167 0.000 2.357 107 R HA -0.046 4.294 4.340 -0.000 0.000 0.202 107 R C 2.180 178.535 176.300 0.093 0.000 1.047 107 R CA 0.729 56.881 56.100 0.087 0.000 1.034 107 R CB -0.232 30.128 30.300 0.101 0.000 0.875 107 R HN 0.422 nan 8.270 nan 0.000 0.473 108 A N 0.624 123.431 122.820 -0.021 0.000 1.972 108 A HA -0.123 4.196 4.320 -0.000 0.000 0.219 108 A C 0.413 177.955 177.584 -0.071 0.000 1.169 108 A CA 0.576 52.524 52.037 -0.149 0.000 0.635 108 A CB -0.130 18.609 19.000 -0.435 0.000 0.810 108 A HN 0.295 nan 8.150 nan 0.000 0.446 109 W N 0.585 121.924 121.300 0.064 0.000 2.342 109 W HA 0.364 5.023 4.660 -0.001 0.000 0.310 109 W C 0.665 177.289 176.519 0.175 0.000 1.128 109 W CA -0.697 56.727 57.345 0.131 0.000 1.322 109 W CB 0.905 30.451 29.460 0.144 0.000 1.251 109 W HN 0.038 nan 8.180 nan 0.000 0.439 110 V N 3.631 123.737 119.914 0.319 0.000 2.469 110 V HA -0.327 3.793 4.120 -0.000 0.000 0.251 110 V C 2.281 178.487 176.094 0.187 0.000 1.064 110 V CA 2.377 64.804 62.300 0.211 0.000 1.066 110 V CB -1.106 30.800 31.823 0.138 0.000 0.667 110 V HN 0.691 nan 8.190 nan 0.000 0.461 111 A N -0.625 122.337 122.820 0.237 0.000 1.902 111 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 111 A C 1.946 179.578 177.584 0.081 0.000 1.181 111 A CA 1.877 54.001 52.037 0.145 0.000 0.623 111 A CB -0.895 18.237 19.000 0.220 0.000 0.818 111 A HN 0.718 nan 8.150 nan 0.000 0.443 112 W N 0.967 122.293 121.300 0.044 0.000 2.335 112 W HA -0.203 4.457 4.660 0.000 0.000 0.311 112 W C 2.402 178.884 176.519 -0.061 0.000 1.213 112 W CA 2.142 59.472 57.345 -0.025 0.000 1.274 112 W CB -0.132 29.333 29.460 0.009 0.000 1.148 112 W HN 0.256 nan 8.180 nan 0.000 0.498 113 R N -0.243 120.303 120.500 0.077 0.000 2.081 113 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 113 R C 1.827 177.969 176.300 -0.263 0.000 1.131 113 R CA 1.594 57.626 56.100 -0.113 0.000 0.960 113 R CB -0.886 29.468 30.300 0.089 0.000 0.856 113 R HN 0.246 nan 8.270 nan 0.000 0.436 114 N N 0.413 118.991 118.700 -0.203 0.000 2.171 114 N HA -0.076 4.663 4.740 -0.000 0.000 0.184 114 N C 1.403 176.679 175.510 -0.391 0.000 1.021 114 N CA 1.089 53.991 53.050 -0.246 0.000 0.854 114 N CB 0.068 38.447 38.487 -0.180 0.000 0.994 114 N HN 0.206 nan 8.380 nan 0.000 0.426 115 R N -1.040 119.131 120.500 -0.548 0.000 2.437 115 R HA 0.355 4.695 4.340 -0.000 0.000 0.257 115 R C 0.843 176.776 176.300 -0.612 0.000 0.927 115 R CA 0.082 55.723 56.100 -0.764 0.000 1.078 115 R CB -0.131 29.201 30.300 -1.613 0.000 1.161 115 R HN 0.250 nan 8.270 nan 0.000 0.529 116 c N -0.223 117.972 118.600 -0.676 0.000 2.709 116 c HA 0.177 4.747 4.570 -0.000 0.000 0.504 116 c C 1.173 174.759 174.090 -0.841 0.000 1.338 116 c CA -0.350 55.552 56.329 -0.711 0.000 2.606 116 c CB 0.004 41.958 42.510 -0.928 0.000 3.196 116 c HN 0.396 nan 8.230 nan 0.000 0.538 117 Q N 2.118 121.121 119.800 -1.328 0.000 2.283 117 Q HA -0.019 4.321 4.340 -0.000 0.000 0.301 117 Q C 0.212 175.948 176.000 -0.441 0.000 1.063 117 Q CA 1.158 56.337 55.803 -1.040 0.000 0.952 117 Q CB -0.144 28.040 28.738 -0.924 0.000 1.166 117 Q HN 0.668 nan 8.270 nan 0.000 0.381 118 N N 1.261 119.812 118.700 -0.248 0.000 2.815 118 N HA -0.257 4.483 4.740 -0.000 0.000 0.247 118 N C -0.902 174.542 175.510 -0.110 0.000 1.030 118 N CA 0.847 53.820 53.050 -0.129 0.000 0.881 118 N CB -0.465 37.956 38.487 -0.110 0.000 1.134 118 N HN 0.536 nan 8.380 nan 0.000 0.582 119 R N 0.504 120.923 120.500 -0.135 0.000 2.782 119 R HA 0.313 4.653 4.340 -0.000 0.000 0.258 119 R C -0.512 175.777 176.300 -0.018 0.000 1.055 119 R CA -0.800 55.253 56.100 -0.079 0.000 1.065 119 R CB 0.747 30.985 30.300 -0.103 0.000 1.172 119 R HN -0.014 nan 8.270 nan 0.000 0.510 120 D N 1.381 121.789 120.400 0.012 0.000 2.371 120 D HA 0.053 4.692 4.640 -0.000 0.000 0.256 120 D C 0.319 176.687 176.300 0.112 0.000 1.193 120 D CA 0.143 54.170 54.000 0.046 0.000 0.881 120 D CB 1.297 42.116 40.800 0.030 0.000 1.143 120 D HN 0.376 nan 8.370 nan 0.000 0.473 121 V N 1.967 121.975 119.914 0.157 0.000 3.253 121 V HA 0.255 4.374 4.120 -0.000 0.000 0.320 121 V C 1.757 178.037 176.094 0.310 0.000 1.442 121 V CA -0.342 62.157 62.300 0.331 0.000 1.097 121 V CB -0.096 31.898 31.823 0.286 0.000 1.008 121 V HN 0.368 nan 8.190 nan 0.000 0.463 122 R N 1.652 122.246 120.500 0.156 0.000 2.152 122 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 122 R C 2.161 178.512 176.300 0.085 0.000 1.117 122 R CA 2.025 58.194 56.100 0.115 0.000 0.981 122 R CB -0.208 30.132 30.300 0.066 0.000 0.870 122 R HN 0.847 nan 8.270 nan 0.000 0.451 123 Q N -0.527 119.279 119.800 0.010 0.000 2.224 123 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 123 Q C 1.071 177.024 176.000 -0.079 0.000 0.970 123 Q CA 1.404 57.157 55.803 -0.084 0.000 0.865 123 Q CB -0.610 28.020 28.738 -0.179 0.000 0.922 123 Q HN 0.378 nan 8.270 nan 0.000 0.445 124 Y N 0.770 121.125 120.300 0.093 0.000 2.569 124 Y HA -0.063 4.486 4.550 -0.000 0.000 0.293 124 Y C 1.763 177.710 175.900 0.078 0.000 1.144 124 Y CA 0.958 59.125 58.100 0.112 0.000 1.321 124 Y CB 0.193 38.745 38.460 0.153 0.000 0.982 124 Y HN 0.242 nan 8.280 nan 0.000 0.558 125 V N -4.749 115.272 119.914 0.180 0.000 3.485 125 V HA 0.180 4.300 4.120 -0.000 0.000 0.280 125 V C 0.441 176.574 176.094 0.066 0.000 1.495 125 V CA -0.436 61.932 62.300 0.113 0.000 1.018 125 V CB -0.055 31.838 31.823 0.116 0.000 0.818 125 V HN -0.106 nan 8.190 nan 0.000 0.436 126 Q N 2.190 122.021 119.800 0.051 0.000 2.263 126 Q HA 0.324 4.664 4.340 -0.000 0.000 0.289 126 Q C 1.436 177.448 176.000 0.021 0.000 1.061 126 Q CA 1.568 57.388 55.803 0.029 0.000 0.927 126 Q CB 0.378 29.123 28.738 0.012 0.000 1.154 126 Q HN 1.059 nan 8.270 nan 0.000 0.378 127 G N 1.858 110.669 108.800 0.019 0.000 2.179 127 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 127 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 127 G C 0.781 175.690 174.900 0.015 0.000 0.977 127 G CA 0.172 45.281 45.100 0.014 0.000 0.641 127 G HN 0.660 nan 8.290 nan 0.000 0.533 128 c N 0.502 119.113 118.600 0.019 0.000 2.563 128 c HA 0.528 5.098 4.570 -0.000 0.000 0.268 128 c C 2.394 176.492 174.090 0.013 0.000 1.365 128 c CA 0.741 57.078 56.329 0.014 0.000 1.754 128 c CB -0.820 41.699 42.510 0.014 0.000 1.932 128 c HN 2.082 nan 8.230 nan 0.000 0.536 129 G N 1.357 110.167 108.800 0.017 0.000 2.221 129 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.265 129 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.265 129 G C 0.018 174.928 174.900 0.016 0.000 1.041 129 G CA 0.667 45.776 45.100 0.016 0.000 0.807 129 G HN 0.855 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.926 119.914 0.021 0.000 2.409 130 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 130 V CA 0.000 62.313 62.300 0.022 0.000 1.235 130 V CB 0.000 31.833 31.823 0.017 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556