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 1rhh_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLLEQSGAEV KKPGSSVQVS cKASGGTFSM YGNWVRQAPG HGLEWMGGIP DATA SEQUENCE IFGTSNYAQK FRGRVTFTAD QATSTAYMEL RSDDTAVYYc ARDFGPDFDF DATA SEQUENCE WGQGTLVTVS SASTKGPSVF PLAPSSKSTS GGTAALGcLV KDYFPEPVTV DATA SEQUENCE SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ TYIcNVNHKP DATA SEQUENCE SNTKVDKKVE PKSC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.147 176.000 0.245 0.000 1.003 3 Q CA 0.000 55.943 55.803 0.234 0.000 1.022 3 Q CB 0.000 28.870 28.738 0.221 0.000 1.108 4 L N 1.579 123.020 121.223 0.364 0.000 2.693 4 L HA 0.309 4.649 4.340 -0.000 0.000 0.242 4 L C -0.281 176.785 176.870 0.326 0.000 1.157 4 L CA 0.193 55.157 54.840 0.207 0.000 0.929 4 L CB 0.226 42.261 42.059 -0.041 0.000 1.103 4 L HN 0.245 nan 8.230 nan 0.000 0.430 5 L N 0.472 121.893 121.223 0.330 0.000 2.529 5 L HA 0.311 4.651 4.340 -0.000 0.000 0.258 5 L C -0.283 176.596 176.870 0.015 0.000 1.032 5 L CA -0.117 54.801 54.840 0.131 0.000 0.899 5 L CB 1.398 43.455 42.059 -0.003 0.000 1.174 5 L HN 0.019 nan 8.230 nan 0.000 0.458 6 E N 2.941 123.152 120.200 0.019 0.000 2.227 6 E HA 0.413 4.763 4.350 -0.000 0.000 0.282 6 E C -0.954 175.637 176.600 -0.015 0.000 1.015 6 E CA -0.356 56.045 56.400 0.001 0.000 0.823 6 E CB 0.914 30.618 29.700 0.007 0.000 1.081 6 E HN 0.588 nan 8.360 nan 0.000 0.396 7 Q N 1.613 121.405 119.800 -0.013 0.000 2.297 7 Q HA 0.331 4.671 4.340 -0.000 0.000 0.269 7 Q C -0.368 175.628 176.000 -0.006 0.000 1.051 7 Q CA -1.027 54.772 55.803 -0.006 0.000 0.869 7 Q CB 1.896 30.636 28.738 0.003 0.000 1.346 7 Q HN 0.690 nan 8.270 nan 0.000 0.457 8 S N -0.348 115.353 115.700 0.002 0.000 2.589 8 S HA 0.407 4.877 4.470 -0.000 0.000 0.265 8 S C 0.459 175.045 174.600 -0.023 0.000 1.342 8 S CA -0.567 57.630 58.200 -0.005 0.000 1.005 8 S CB 0.528 63.733 63.200 0.008 0.000 0.909 8 S HN 0.698 nan 8.310 nan 0.000 0.555 9 G N -0.237 108.541 108.800 -0.036 0.000 2.539 9 G HA2 0.524 4.484 3.960 -0.000 0.000 0.258 9 G HA3 0.524 4.484 3.960 -0.000 0.000 0.258 9 G C 0.201 175.056 174.900 -0.075 0.000 1.202 9 G CA -0.509 44.556 45.100 -0.058 0.000 0.851 9 G HN 1.173 nan 8.290 nan 0.000 0.556 10 A N 0.606 123.369 122.820 -0.096 0.000 2.507 10 A HA 0.537 4.857 4.320 -0.000 0.000 0.235 10 A C 0.534 178.040 177.584 -0.130 0.000 1.070 10 A CA 0.566 52.537 52.037 -0.110 0.000 0.768 10 A CB 0.042 18.961 19.000 -0.136 0.000 1.011 10 A HN 0.990 nan 8.150 nan 0.000 0.502 11 E N -0.257 119.873 120.200 -0.116 0.000 2.401 11 E HA 0.512 4.862 4.350 -0.000 0.000 0.280 11 E C -1.675 174.870 176.600 -0.091 0.000 1.039 11 E CA -0.938 55.396 56.400 -0.110 0.000 0.814 11 E CB 1.384 31.032 29.700 -0.087 0.000 1.275 11 E HN 0.619 nan 8.360 nan 0.000 0.448 12 V N 1.456 121.328 119.914 -0.069 0.000 2.539 12 V HA 0.511 4.631 4.120 -0.000 0.000 0.292 12 V C -1.099 174.991 176.094 -0.007 0.000 1.045 12 V CA -0.241 62.040 62.300 -0.031 0.000 0.945 12 V CB 1.266 33.099 31.823 0.017 0.000 0.993 12 V HN 0.577 nan 8.190 nan 0.000 0.464 13 K N 5.335 125.737 120.400 0.003 0.000 2.427 13 K HA 0.498 4.818 4.320 -0.000 0.000 0.252 13 K C -0.853 175.759 176.600 0.020 0.000 0.931 13 K CA -0.744 55.540 56.287 -0.005 0.000 0.793 13 K CB 2.233 34.710 32.500 -0.039 0.000 1.211 13 K HN 0.654 nan 8.250 nan 0.000 0.426 14 K N 2.139 122.549 120.400 0.016 0.000 2.295 14 K HA 0.222 4.542 4.320 -0.000 0.000 0.270 14 K C -2.342 174.266 176.600 0.013 0.000 1.011 14 K CA -1.623 54.679 56.287 0.024 0.000 0.953 14 K CB 0.086 32.596 32.500 0.016 0.000 0.956 14 K HN 0.168 nan 8.250 nan 0.000 0.477 15 P HA -0.068 nan 4.420 nan 0.000 0.264 15 P C 0.533 177.833 177.300 0.001 0.000 1.193 15 P CA 0.899 64.008 63.100 0.014 0.000 0.763 15 P CB 0.570 32.282 31.700 0.020 0.000 0.810 16 G N 1.727 110.522 108.800 -0.007 0.000 2.241 16 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 16 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 16 G C 0.522 175.405 174.900 -0.029 0.000 0.998 16 G CA 0.325 45.416 45.100 -0.016 0.000 0.621 16 G HN 0.758 nan 8.290 nan 0.000 0.519 17 S N -0.316 115.365 115.700 -0.032 0.000 2.652 17 S HA 0.799 5.269 4.470 -0.000 0.000 0.267 17 S C 0.253 174.811 174.600 -0.071 0.000 1.201 17 S CA 0.559 58.730 58.200 -0.047 0.000 0.996 17 S CB 1.824 64.999 63.200 -0.042 0.000 1.054 17 S HN 0.893 nan 8.310 nan 0.000 0.561 18 S N -0.577 115.069 115.700 -0.090 0.000 2.566 18 S HA 0.743 5.213 4.470 -0.000 0.000 0.298 18 S C -1.076 173.436 174.600 -0.146 0.000 1.083 18 S CA -0.702 57.421 58.200 -0.127 0.000 0.978 18 S CB 1.617 64.738 63.200 -0.133 0.000 1.073 18 S HN 0.836 nan 8.310 nan 0.000 0.491 19 V N 2.016 121.811 119.914 -0.199 0.000 2.876 19 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 19 V C -1.392 174.549 176.094 -0.255 0.000 1.085 19 V CA -0.533 61.638 62.300 -0.216 0.000 0.945 19 V CB 1.992 33.659 31.823 -0.260 0.000 1.017 19 V HN 0.923 nan 8.190 nan 0.000 0.428 20 Q N 3.996 123.678 119.800 -0.196 0.000 2.327 20 Q HA 0.660 5.000 4.340 -0.000 0.000 0.270 20 Q C -1.996 173.944 176.000 -0.101 0.000 1.022 20 Q CA -0.538 55.164 55.803 -0.167 0.000 0.773 20 Q CB 2.093 30.768 28.738 -0.105 0.000 1.251 20 Q HN 0.662 nan 8.270 nan 0.000 0.457 21 V N 3.531 123.367 119.914 -0.130 0.000 2.398 21 V HA 0.435 4.555 4.120 -0.000 0.000 0.286 21 V C -0.069 176.103 176.094 0.130 0.000 1.026 21 V CA -0.438 61.851 62.300 -0.018 0.000 0.868 21 V CB 1.409 33.213 31.823 -0.031 0.000 0.982 21 V HN 0.891 nan 8.190 nan 0.000 0.443 22 S N 3.692 119.453 115.700 0.101 0.000 2.638 22 S HA 0.675 5.145 4.470 -0.000 0.000 0.298 22 S C -0.586 174.013 174.600 -0.002 0.000 1.111 22 S CA -0.710 57.459 58.200 -0.052 0.000 1.027 22 S CB 1.766 64.859 63.200 -0.177 0.000 1.064 22 S HN 0.834 nan 8.310 nan 0.000 0.525 23 c N 2.457 121.012 118.600 -0.074 0.000 2.505 23 c HA 0.660 5.230 4.570 -0.000 0.000 0.342 23 c C -0.707 173.354 174.090 -0.049 0.000 1.121 23 c CA -0.538 55.763 56.329 -0.047 0.000 1.306 23 c CB 0.155 42.611 42.510 -0.091 0.000 1.897 23 c HN 1.086 nan 8.230 nan 0.000 0.446 24 K N 4.383 124.764 120.400 -0.032 0.000 2.235 24 K HA 0.721 5.041 4.320 -0.000 0.000 0.266 24 K C -0.148 176.464 176.600 0.020 0.000 0.980 24 K CA -0.204 56.079 56.287 -0.007 0.000 0.849 24 K CB 1.403 33.888 32.500 -0.025 0.000 1.098 24 K HN 0.832 nan 8.250 nan 0.000 0.445 25 A N 3.038 125.879 122.820 0.035 0.000 2.350 25 A HA 0.099 4.419 4.320 -0.000 0.000 0.293 25 A C 0.816 178.394 177.584 -0.011 0.000 1.231 25 A CA -0.129 51.930 52.037 0.036 0.000 0.883 25 A CB 0.682 19.724 19.000 0.069 0.000 1.133 25 A HN 0.820 nan 8.150 nan 0.000 0.533 26 S N 2.296 118.002 115.700 0.011 0.000 2.603 26 S HA 0.007 4.477 4.470 -0.000 0.000 0.229 26 S C 1.609 176.193 174.600 -0.026 0.000 0.972 26 S CA 1.139 59.335 58.200 -0.007 0.000 0.935 26 S CB -0.267 62.942 63.200 0.015 0.000 0.769 26 S HN 0.975 nan 8.310 nan 0.000 0.536 27 G N -0.223 108.558 108.800 -0.032 0.000 2.985 27 G HA2 0.363 4.323 3.960 -0.000 0.000 0.209 27 G HA3 0.363 4.323 3.960 -0.000 0.000 0.209 27 G C 1.037 175.909 174.900 -0.046 0.000 1.165 27 G CA 0.244 45.325 45.100 -0.033 0.000 0.776 27 G HN 0.951 nan 8.290 nan 0.000 0.541 28 G N -1.279 107.476 108.800 -0.075 0.000 2.153 28 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.252 28 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.252 28 G C 0.235 175.047 174.900 -0.147 0.000 0.994 28 G CA 0.939 45.977 45.100 -0.104 0.000 0.698 28 G HN 1.287 nan 8.290 nan 0.000 0.521 29 T N -2.575 111.883 114.554 -0.161 0.000 2.886 29 T HA 0.546 4.896 4.350 -0.000 0.000 0.330 29 T C 0.269 174.921 174.700 -0.081 0.000 1.488 29 T CA -0.152 61.844 62.100 -0.172 0.000 1.054 29 T CB 0.598 69.435 68.868 -0.052 0.000 1.348 29 T HN 0.216 nan 8.240 nan 0.000 0.489 30 F N 2.099 122.088 119.950 0.065 0.000 2.473 30 F HA 0.329 4.856 4.527 -0.000 0.000 0.294 30 F C 2.136 178.004 175.800 0.113 0.000 1.103 30 F CA 0.935 58.996 58.000 0.102 0.000 1.442 30 F CB -0.571 38.465 39.000 0.059 0.000 1.097 30 F HN 0.787 nan 8.300 nan 0.000 0.547 31 S N 0.052 115.860 115.700 0.180 0.000 3.736 31 S HA -0.340 4.130 4.470 -0.000 0.000 0.627 31 S C 0.815 175.364 174.600 -0.086 0.000 2.426 31 S CA 1.557 59.752 58.200 -0.009 0.000 4.022 31 S CB -1.131 61.995 63.200 -0.123 0.000 0.237 31 S HN 0.290 nan 8.310 nan 0.000 0.967 32 M N 0.745 120.188 119.600 -0.263 0.000 2.560 32 M HA 0.241 4.721 4.480 -0.000 0.000 0.297 32 M C -0.861 175.358 176.300 -0.135 0.000 1.201 32 M CA 0.069 55.223 55.300 -0.244 0.000 0.973 32 M CB 0.182 32.657 32.600 -0.209 0.000 1.401 32 M HN 0.421 nan 8.290 nan 0.000 0.497 33 Y N 0.319 120.660 120.300 0.068 0.000 2.326 33 Y HA 0.470 5.020 4.550 -0.000 0.000 0.333 33 Y C 1.203 177.135 175.900 0.054 0.000 1.240 33 Y CA -0.137 58.027 58.100 0.107 0.000 1.365 33 Y CB 0.367 38.899 38.460 0.120 0.000 1.289 33 Y HN 0.109 nan 8.280 nan 0.000 0.548 34 G N 0.740 109.703 108.800 0.270 0.000 2.857 34 G HA2 0.613 4.573 3.960 -0.000 0.000 0.217 34 G HA3 0.613 4.573 3.960 -0.000 0.000 0.217 34 G C -0.871 174.062 174.900 0.055 0.000 1.357 34 G CA -0.836 44.347 45.100 0.138 0.000 1.033 34 G HN 0.643 nan 8.290 nan 0.000 0.571 35 N N -1.992 116.367 118.700 -0.569 0.000 4.046 35 N HA 0.055 4.795 4.740 -0.000 0.000 0.217 35 N C -2.028 173.073 175.510 -0.681 0.000 1.317 35 N CA -0.489 52.306 53.050 -0.424 0.000 0.871 35 N CB 1.289 39.557 38.487 -0.365 0.000 1.461 35 N HN 0.502 nan 8.380 nan 0.000 0.489 36 W N 1.505 122.665 121.300 -0.234 0.000 2.538 36 W HA 0.567 5.227 4.660 -0.000 0.000 0.322 36 W C -0.853 175.581 176.519 -0.143 0.000 1.028 36 W CA -0.485 56.786 57.345 -0.124 0.000 1.228 36 W CB 1.860 31.340 29.460 0.033 0.000 1.356 36 W HN 0.078 nan 8.180 nan 0.000 0.452 37 V N 4.661 124.636 119.914 0.102 0.000 2.531 37 V HA 0.464 4.584 4.120 -0.000 0.000 0.301 37 V C 0.080 176.313 176.094 0.232 0.000 1.034 37 V CA -0.936 61.479 62.300 0.191 0.000 0.865 37 V CB 1.963 33.926 31.823 0.232 0.000 0.995 37 V HN 0.583 nan 8.190 nan 0.000 0.424 38 R N 3.563 124.120 120.500 0.094 0.000 2.828 38 R HA 0.847 5.187 4.340 -0.000 0.000 0.264 38 R C -0.829 175.485 176.300 0.024 0.000 1.022 38 R CA -0.883 55.135 56.100 -0.138 0.000 1.021 38 R CB 2.034 31.956 30.300 -0.630 0.000 1.163 38 R HN 0.644 nan 8.270 nan 0.000 0.494 39 Q N 1.490 121.263 119.800 -0.044 0.000 2.275 39 Q HA 0.422 4.762 4.340 -0.000 0.000 0.258 39 Q C -1.612 174.398 176.000 0.017 0.000 0.960 39 Q CA -0.589 55.257 55.803 0.072 0.000 0.801 39 Q CB 2.204 31.070 28.738 0.212 0.000 1.302 39 Q HN 0.876 nan 8.270 nan 0.000 0.433 40 A N 5.068 127.920 122.820 0.054 0.000 2.440 40 A HA 0.464 4.784 4.320 -0.000 0.000 0.251 40 A C -2.308 175.365 177.584 0.149 0.000 1.089 40 A CA -1.054 51.019 52.037 0.061 0.000 0.779 40 A CB -0.139 18.871 19.000 0.016 0.000 1.022 40 A HN 0.577 nan 8.150 nan 0.000 0.492 41 P HA 0.178 nan 4.420 nan 0.000 0.260 41 P C 1.047 178.469 177.300 0.203 0.000 1.172 41 P CA 2.103 65.277 63.100 0.123 0.000 0.760 41 P CB 0.457 32.206 31.700 0.082 0.000 0.773 42 G N 1.253 110.113 108.800 0.100 0.000 2.176 42 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 42 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 42 G C 0.140 174.837 174.900 -0.338 0.000 0.979 42 G CA 0.011 45.079 45.100 -0.053 0.000 0.641 42 G HN 0.624 nan 8.290 nan 0.000 0.530 43 H N -0.767 118.330 119.070 0.045 0.000 3.196 43 H HA 0.682 5.238 4.556 -0.000 0.000 0.303 43 H C 1.153 176.514 175.328 0.055 0.000 1.605 43 H CA 0.145 56.222 56.048 0.048 0.000 1.351 43 H CB 0.236 30.029 29.762 0.051 0.000 1.860 43 H HN 0.422 nan 8.280 nan 0.000 0.697 44 G N -0.316 108.605 108.800 0.202 0.000 2.535 44 G HA2 0.447 4.407 3.960 -0.000 0.000 0.282 44 G HA3 0.447 4.407 3.960 -0.000 0.000 0.282 44 G C -0.762 174.233 174.900 0.159 0.000 1.350 44 G CA -0.630 44.555 45.100 0.143 0.000 1.039 44 G HN 0.353 nan 8.290 nan 0.000 0.509 45 L N -0.074 121.247 121.223 0.163 0.000 2.334 45 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 45 L C 0.002 177.019 176.870 0.246 0.000 1.036 45 L CA -0.567 54.404 54.840 0.218 0.000 0.807 45 L CB 1.720 43.924 42.059 0.243 0.000 1.231 45 L HN 0.796 nan 8.230 nan 0.000 0.438 46 E N 1.849 122.216 120.200 0.279 0.000 2.291 46 E HA 0.164 4.513 4.350 -0.000 0.000 0.276 46 E C -1.692 175.147 176.600 0.398 0.000 0.896 46 E CA -0.878 55.717 56.400 0.326 0.000 0.774 46 E CB 1.274 31.148 29.700 0.290 0.000 1.227 46 E HN 0.501 nan 8.360 nan 0.000 0.413 47 W N 5.681 127.138 121.300 0.260 0.000 2.216 47 W HA 0.231 4.891 4.660 -0.000 0.000 0.326 47 W C 0.148 176.860 176.519 0.323 0.000 1.319 47 W CA -0.066 57.430 57.345 0.251 0.000 1.213 47 W CB 0.990 30.604 29.460 0.257 0.000 1.171 47 W HN 0.760 nan 8.180 nan 0.000 0.557 48 M N 4.320 123.694 119.600 -0.377 0.000 2.800 48 M HA 0.367 4.847 4.480 -0.000 0.000 0.257 48 M C 0.959 176.814 176.300 -0.743 0.000 1.309 48 M CA 0.998 56.079 55.300 -0.364 0.000 1.202 48 M CB 0.354 32.725 32.600 -0.381 0.000 1.273 48 M HN 0.587 nan 8.290 nan 0.000 0.528 49 G N -0.760 107.281 108.800 -1.265 0.000 2.327 49 G HA2 0.471 4.431 3.960 -0.000 0.000 0.291 49 G HA3 0.471 4.431 3.960 -0.000 0.000 0.291 49 G C -1.511 172.911 174.900 -0.798 0.000 1.290 49 G CA -0.342 44.038 45.100 -1.201 0.000 0.857 49 G HN 0.439 nan 8.290 nan 0.000 0.520 50 G N -1.497 106.791 108.800 -0.854 0.000 2.495 50 G HA2 0.758 4.718 3.960 -0.000 0.000 0.294 50 G HA3 0.758 4.718 3.960 -0.000 0.000 0.294 50 G C -1.128 173.630 174.900 -0.236 0.000 1.397 50 G CA 0.346 45.255 45.100 -0.318 0.000 0.790 50 G HN 1.565 nan 8.290 nan 0.000 0.486 51 I N -1.297 119.300 120.570 0.045 0.000 3.710 51 I HA 0.685 4.855 4.170 -0.000 0.000 0.293 51 I C -2.428 173.719 176.117 0.050 0.000 1.170 51 I CA -1.922 59.423 61.300 0.075 0.000 1.186 51 I CB 2.305 40.400 38.000 0.157 0.000 1.308 51 I HN 0.432 nan 8.210 nan 0.000 0.437 52 P HA 0.344 nan 4.420 nan 0.000 0.454 52 P C 1.229 178.463 177.300 -0.110 0.000 0.934 52 P CA 0.144 63.127 63.100 -0.195 0.000 2.042 52 P CB 0.975 32.360 31.700 -0.526 0.000 1.105 53 I N -0.909 119.537 120.570 -0.206 0.000 2.315 53 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 53 I C 0.873 176.789 176.117 -0.335 0.000 1.125 53 I CA 1.930 63.028 61.300 -0.337 0.000 1.392 53 I CB 0.043 37.672 38.000 -0.617 0.000 1.065 53 I HN -0.171 nan 8.210 nan 0.000 0.424 54 F N 0.834 120.800 119.950 0.027 0.000 2.721 54 F HA 0.381 4.908 4.527 -0.000 0.000 0.301 54 F C 1.759 177.574 175.800 0.026 0.000 1.096 54 F CA 0.329 58.343 58.000 0.024 0.000 1.308 54 F CB -0.418 38.593 39.000 0.018 0.000 1.086 54 F HN 0.138 nan 8.300 nan 0.000 0.587 55 G N 1.212 110.103 108.800 0.152 0.000 2.225 55 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 55 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 55 G C 0.172 175.146 174.900 0.124 0.000 1.024 55 G CA 0.572 45.740 45.100 0.113 0.000 0.784 55 G HN 0.287 nan 8.290 nan 0.000 0.507 56 T N 0.258 114.903 114.554 0.153 0.000 2.799 56 T HA 0.642 4.992 4.350 -0.000 0.000 0.286 56 T C 0.026 174.790 174.700 0.106 0.000 0.973 56 T CA 0.409 62.585 62.100 0.125 0.000 1.035 56 T CB 1.845 70.795 68.868 0.136 0.000 0.932 56 T HN 0.693 nan 8.240 nan 0.000 0.469 57 S N 3.040 118.795 115.700 0.092 0.000 2.540 57 S HA 0.733 5.203 4.470 -0.000 0.000 0.275 57 S C -1.427 173.211 174.600 0.062 0.000 1.123 57 S CA -0.845 57.403 58.200 0.081 0.000 0.907 57 S CB 0.909 64.200 63.200 0.153 0.000 1.081 57 S HN 0.918 nan 8.310 nan 0.000 0.476 58 N N 1.211 119.921 118.700 0.017 0.000 3.020 58 N HA 0.529 5.269 4.740 -0.000 0.000 0.248 58 N C -1.609 173.892 175.510 -0.016 0.000 1.480 58 N CA -0.534 52.492 53.050 -0.040 0.000 0.874 58 N CB 0.976 39.472 38.487 0.014 0.000 1.433 58 N HN 0.712 nan 8.380 nan 0.000 0.530 59 Y N -3.202 117.151 120.300 0.087 0.000 2.853 59 Y HA 0.849 5.399 4.550 -0.000 0.000 0.326 59 Y C -1.182 174.778 175.900 0.099 0.000 1.384 59 Y CA -1.478 56.556 58.100 -0.110 0.000 1.077 59 Y CB 0.316 38.836 38.460 0.099 0.000 1.395 59 Y HN 0.748 nan 8.280 nan 0.000 0.451 60 A N 1.258 124.298 122.820 0.368 0.000 2.331 60 A HA 0.330 4.650 4.320 -0.000 0.000 0.283 60 A C 0.828 178.677 177.584 0.441 0.000 1.142 60 A CA -0.554 51.752 52.037 0.449 0.000 0.812 60 A CB 0.792 20.062 19.000 0.450 0.000 1.074 60 A HN 0.757 nan 8.150 nan 0.000 0.497 61 Q N 1.353 121.317 119.800 0.274 0.000 2.248 61 Q HA -0.209 4.131 4.340 -0.000 0.000 0.208 61 Q C 1.801 177.844 176.000 0.072 0.000 0.984 61 Q CA 1.913 57.835 55.803 0.199 0.000 0.875 61 Q CB -0.196 28.610 28.738 0.113 0.000 0.910 61 Q HN 0.920 nan 8.270 nan 0.000 0.433 62 K N -0.434 119.912 120.400 -0.091 0.000 2.160 62 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 62 K C 0.697 176.972 176.600 -0.540 0.000 1.047 62 K CA 1.134 57.179 56.287 -0.403 0.000 0.930 62 K CB -0.010 32.065 32.500 -0.709 0.000 0.720 62 K HN 0.091 nan 8.250 nan 0.000 0.450 63 F N 0.764 120.753 119.950 0.065 0.000 2.639 63 F HA 0.284 4.811 4.527 -0.000 0.000 0.302 63 F C 0.515 176.226 175.800 -0.148 0.000 1.097 63 F CA -0.585 57.379 58.000 -0.059 0.000 1.294 63 F CB 0.063 38.988 39.000 -0.125 0.000 1.027 63 F HN -0.165 nan 8.300 nan 0.000 0.550 64 R N 0.730 121.314 120.500 0.139 0.000 2.538 64 R HA 0.248 4.588 4.340 -0.000 0.000 0.282 64 R C 1.379 177.703 176.300 0.041 0.000 1.009 64 R CA 1.305 57.518 56.100 0.188 0.000 1.063 64 R CB -0.005 30.451 30.300 0.260 0.000 0.945 64 R HN 0.573 nan 8.270 nan 0.000 0.414 65 G N 3.694 112.494 108.800 -0.001 0.000 2.179 65 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 65 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 65 G C 0.731 175.582 174.900 -0.082 0.000 0.977 65 G CA 0.572 45.658 45.100 -0.023 0.000 0.641 65 G HN 0.704 nan 8.290 nan 0.000 0.533 66 R N -0.625 119.796 120.500 -0.132 0.000 2.419 66 R HA 0.422 4.762 4.340 -0.000 0.000 0.235 66 R C 0.670 176.803 176.300 -0.278 0.000 0.899 66 R CA 0.816 56.830 56.100 -0.144 0.000 1.048 66 R CB 1.156 31.432 30.300 -0.040 0.000 1.182 66 R HN 0.737 nan 8.270 nan 0.000 0.544 67 V N -1.412 118.242 119.914 -0.433 0.000 2.769 67 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 67 V C -0.556 175.146 176.094 -0.654 0.000 1.061 67 V CA -0.612 61.298 62.300 -0.651 0.000 0.931 67 V CB 2.181 33.516 31.823 -0.814 0.000 1.010 67 V HN -0.111 nan 8.190 nan 0.000 0.433 68 T N 4.019 118.105 114.554 -0.779 0.000 2.916 68 T HA 0.744 5.094 4.350 -0.000 0.000 0.298 68 T C -1.257 172.961 174.700 -0.803 0.000 1.031 68 T CA -0.028 61.751 62.100 -0.534 0.000 0.993 68 T CB 1.297 69.977 68.868 -0.313 0.000 1.045 68 T HN 0.547 nan 8.240 nan 0.000 0.454 69 F N 2.202 122.061 119.950 -0.151 0.000 2.493 69 F HA 0.677 5.204 4.527 -0.000 0.000 0.329 69 F C 0.826 176.604 175.800 -0.037 0.000 1.126 69 F CA -0.645 57.257 58.000 -0.163 0.000 0.937 69 F CB 2.227 41.181 39.000 -0.077 0.000 1.146 69 F HN 0.618 nan 8.300 nan 0.000 0.442 70 T N -0.098 114.552 114.554 0.160 0.000 2.841 70 T HA 0.948 5.298 4.350 -0.000 0.000 0.296 70 T C -1.198 173.657 174.700 0.258 0.000 1.166 70 T CA -1.059 61.141 62.100 0.166 0.000 1.007 70 T CB 2.020 70.938 68.868 0.084 0.000 1.253 70 T HN 0.947 nan 8.240 nan 0.000 0.511 71 A N 0.874 123.821 122.820 0.211 0.000 2.517 71 A HA 0.689 5.009 4.320 -0.000 0.000 0.297 71 A C -1.679 176.097 177.584 0.321 0.000 1.050 71 A CA -0.748 51.422 52.037 0.221 0.000 0.694 71 A CB 1.755 20.659 19.000 -0.160 0.000 1.277 71 A HN 0.956 nan 8.150 nan 0.000 0.400 72 D N 1.498 122.192 120.400 0.491 0.000 2.414 72 D HA 0.331 4.971 4.640 -0.000 0.000 0.232 72 D C 0.931 177.478 176.300 0.411 0.000 1.070 72 D CA -0.251 53.983 54.000 0.391 0.000 0.839 72 D CB 1.409 42.407 40.800 0.329 0.000 1.079 72 D HN 0.526 nan 8.370 nan 0.000 0.521 73 Q N 3.398 123.408 119.800 0.351 0.000 2.084 73 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 73 Q C 1.711 177.704 176.000 -0.012 0.000 0.978 73 Q CA 1.586 57.488 55.803 0.166 0.000 0.844 73 Q CB 0.014 28.852 28.738 0.166 0.000 0.898 73 Q HN 0.666 nan 8.270 nan 0.000 0.426 74 A N 0.256 123.104 122.820 0.047 0.000 1.892 74 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 74 A C 2.104 179.680 177.584 -0.013 0.000 1.188 74 A CA 2.277 54.323 52.037 0.016 0.000 0.631 74 A CB -0.936 18.089 19.000 0.042 0.000 0.822 74 A HN 0.631 nan 8.150 nan 0.000 0.447 75 T N -4.924 109.638 114.554 0.012 0.000 3.069 75 T HA 0.318 4.668 4.350 -0.000 0.000 0.252 75 T C 0.549 175.195 174.700 -0.090 0.000 1.053 75 T CA 0.794 62.891 62.100 -0.004 0.000 0.964 75 T CB -0.085 68.829 68.868 0.076 0.000 1.005 75 T HN 0.602 nan 8.240 nan 0.000 0.532 76 S N 0.975 116.518 115.700 -0.262 0.000 3.581 76 S HA -0.138 4.332 4.470 -0.000 0.000 0.354 76 S C 0.131 174.601 174.600 -0.216 0.000 1.059 76 S CA 0.872 58.663 58.200 -0.682 0.000 1.060 76 S CB -2.088 60.816 63.200 -0.493 0.000 0.908 76 S HN 0.825 nan 8.310 nan 0.000 0.475 77 T N 1.365 116.009 114.554 0.149 0.000 2.824 77 T HA 0.722 5.072 4.350 -0.000 0.000 0.282 77 T C 0.018 174.863 174.700 0.243 0.000 0.993 77 T CA 0.071 62.252 62.100 0.135 0.000 0.967 77 T CB 1.886 70.699 68.868 -0.093 0.000 0.960 77 T HN 0.512 nan 8.240 nan 0.000 0.441 78 A N 2.818 125.700 122.820 0.104 0.000 2.325 78 A HA 0.868 5.188 4.320 -0.000 0.000 0.333 78 A C -1.570 176.094 177.584 0.133 0.000 1.155 78 A CA -0.630 51.531 52.037 0.207 0.000 0.814 78 A CB 0.689 19.835 19.000 0.243 0.000 1.206 78 A HN 0.797 nan 8.150 nan 0.000 0.482 79 Y N -0.021 120.476 120.300 0.328 0.000 2.545 79 Y HA 0.678 5.228 4.550 -0.000 0.000 0.348 79 Y C -0.049 175.588 175.900 -0.438 0.000 1.002 79 Y CA -0.718 57.426 58.100 0.073 0.000 1.039 79 Y CB 2.365 40.807 38.460 -0.030 0.000 1.271 79 Y HN 0.720 nan 8.280 nan 0.000 0.467 80 M N 2.607 121.840 119.600 -0.612 0.000 2.263 80 M HA 0.448 4.928 4.480 -0.000 0.000 0.295 80 M C -1.540 174.319 176.300 -0.735 0.000 1.028 80 M CA -0.345 54.264 55.300 -1.152 0.000 0.921 80 M CB 2.016 33.460 32.600 -1.927 0.000 1.601 80 M HN 0.900 nan 8.290 nan 0.000 0.440 81 E N 4.566 124.342 120.200 -0.706 0.000 2.235 81 E HA 0.846 5.196 4.350 -0.000 0.000 0.265 81 E C -1.905 174.371 176.600 -0.539 0.000 0.940 81 E CA -0.679 55.420 56.400 -0.502 0.000 0.819 81 E CB 1.856 31.332 29.700 -0.373 0.000 1.206 81 E HN 0.807 nan 8.360 nan 0.000 0.409 82 L N 1.863 123.068 121.223 -0.031 0.000 2.700 82 L HA 0.489 4.829 4.340 -0.000 0.000 0.255 82 L C -0.919 175.958 176.870 0.011 0.000 0.933 82 L CA -0.986 53.847 54.840 -0.012 0.000 0.920 82 L CB 1.864 43.905 42.059 -0.030 0.000 1.472 82 L HN 0.518 nan 8.230 nan 0.000 0.426 83 R N 0.002 120.522 120.500 0.032 0.000 2.888 83 R HA 0.459 4.799 4.340 -0.000 0.000 0.264 83 R C 0.910 177.241 176.300 0.052 0.000 1.045 83 R CA -0.203 55.919 56.100 0.037 0.000 0.962 83 R CB 1.648 31.969 30.300 0.036 0.000 1.210 83 R HN 0.761 nan 8.270 nan 0.000 0.479 84 S N 0.045 115.776 115.700 0.051 0.000 2.402 84 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 84 S C 0.999 175.637 174.600 0.063 0.000 1.030 84 S CA 1.817 60.053 58.200 0.061 0.000 1.003 84 S CB -0.330 62.904 63.200 0.058 0.000 0.813 84 S HN 0.707 nan 8.310 nan 0.000 0.477 85 D N 0.875 121.309 120.400 0.057 0.000 2.352 85 D HA -0.016 4.624 4.640 -0.000 0.000 0.232 85 D C 0.481 176.833 176.300 0.086 0.000 1.055 85 D CA 0.276 54.309 54.000 0.055 0.000 0.891 85 D CB -0.453 40.371 40.800 0.040 0.000 0.897 85 D HN 0.348 nan 8.370 nan 0.000 0.529 86 D N 0.245 120.710 120.400 0.109 0.000 2.349 86 D HA -0.000 4.640 4.640 -0.000 0.000 0.214 86 D C -0.021 176.394 176.300 0.191 0.000 1.063 86 D CA 0.214 54.316 54.000 0.171 0.000 0.847 86 D CB 0.311 41.204 40.800 0.156 0.000 0.933 86 D HN 0.072 nan 8.370 nan 0.000 0.513 87 T N 1.553 116.180 114.554 0.121 0.000 2.817 87 T HA 0.430 4.780 4.350 -0.000 0.000 0.295 87 T C 0.164 174.908 174.700 0.072 0.000 0.958 87 T CA 0.085 62.250 62.100 0.109 0.000 1.157 87 T CB 0.793 69.709 68.868 0.079 0.000 0.898 87 T HN 0.135 nan 8.240 nan 0.000 0.536 88 A N 3.215 126.081 122.820 0.076 0.000 2.544 88 A HA 0.578 4.898 4.320 -0.000 0.000 0.291 88 A C -1.106 176.406 177.584 -0.121 0.000 1.055 88 A CA -0.782 51.198 52.037 -0.095 0.000 0.651 88 A CB 0.826 19.636 19.000 -0.317 0.000 1.296 88 A HN 0.536 nan 8.150 nan 0.000 0.431 89 V N 1.473 121.259 119.914 -0.213 0.000 2.432 89 V HA 0.337 4.457 4.120 -0.000 0.000 0.271 89 V C -1.091 174.742 176.094 -0.434 0.000 1.046 89 V CA 0.152 62.282 62.300 -0.283 0.000 0.945 89 V CB 0.211 31.793 31.823 -0.401 0.000 0.992 89 V HN 0.625 nan 8.190 nan 0.000 0.471 90 Y N 5.047 125.207 120.300 -0.233 0.000 2.404 90 Y HA 0.484 5.034 4.550 -0.000 0.000 0.344 90 Y C -0.136 175.689 175.900 -0.125 0.000 0.970 90 Y CA -0.506 57.541 58.100 -0.089 0.000 1.180 90 Y CB 0.632 39.093 38.460 0.003 0.000 1.138 90 Y HN 0.520 nan 8.280 nan 0.000 0.510 91 Y N 1.661 122.059 120.300 0.163 0.000 2.323 91 Y HA 0.365 4.915 4.550 -0.000 0.000 0.331 91 Y C 0.227 176.054 175.900 -0.122 0.000 1.092 91 Y CA -1.031 57.128 58.100 0.098 0.000 1.150 91 Y CB 1.171 39.796 38.460 0.275 0.000 1.200 91 Y HN 0.580 nan 8.280 nan 0.000 0.472 92 c N 3.770 122.319 118.600 -0.084 0.000 2.347 92 c HA 0.879 5.449 4.570 -0.000 0.000 0.353 92 c C -0.054 173.709 174.090 -0.545 0.000 1.273 92 c CA -0.425 55.590 56.329 -0.524 0.000 1.861 92 c CB -1.573 40.678 42.510 -0.431 0.000 2.420 92 c HN 0.843 nan 8.230 nan 0.000 0.542 93 A N 6.759 129.074 122.820 -0.841 0.000 2.353 93 A HA 0.691 5.011 4.320 -0.000 0.000 0.299 93 A C -0.451 176.705 177.584 -0.713 0.000 1.089 93 A CA -0.566 50.827 52.037 -1.073 0.000 0.736 93 A CB 0.688 18.506 19.000 -1.969 0.000 1.195 93 A HN 0.961 nan 8.150 nan 0.000 0.447 94 R N 1.785 122.064 120.500 -0.368 0.000 2.357 94 R HA 0.463 4.803 4.340 -0.000 0.000 0.296 94 R C -1.112 175.295 176.300 0.179 0.000 1.052 94 R CA -0.159 55.883 56.100 -0.097 0.000 0.988 94 R CB 0.724 30.972 30.300 -0.086 0.000 1.025 94 R HN 0.883 nan 8.270 nan 0.000 0.469 95 D N 2.889 123.464 120.400 0.292 0.000 2.490 95 D HA 0.398 5.038 4.640 -0.000 0.000 0.232 95 D C -0.930 175.675 176.300 0.509 0.000 1.053 95 D CA -0.612 53.628 54.000 0.399 0.000 0.914 95 D CB 1.077 42.059 40.800 0.304 0.000 1.431 95 D HN 0.307 nan 8.370 nan 0.000 0.483 96 F N -1.785 118.303 119.950 0.230 0.000 2.640 96 F HA 0.905 5.432 4.527 -0.000 0.000 0.324 96 F C -0.351 175.512 175.800 0.106 0.000 1.077 96 F CA -1.512 56.619 58.000 0.217 0.000 0.965 96 F CB 1.824 40.985 39.000 0.268 0.000 1.351 96 F HN 0.521 nan 8.300 nan 0.000 0.487 97 G N 1.252 110.072 108.800 0.034 0.000 2.975 97 G HA2 0.544 4.504 3.960 -0.000 0.000 0.299 97 G HA3 0.544 4.504 3.960 -0.000 0.000 0.299 97 G C -3.316 171.607 174.900 0.039 0.000 1.587 97 G CA -1.386 43.669 45.100 -0.076 0.000 1.052 97 G HN 0.393 nan 8.290 nan 0.000 0.545 98 P HA 0.242 nan 4.420 nan 0.000 0.238 98 P C -0.054 177.266 177.300 0.034 0.000 1.794 98 P CA -0.129 63.027 63.100 0.094 0.000 1.088 98 P CB 0.840 32.637 31.700 0.161 0.000 1.923 99 D N 0.920 121.337 120.400 0.029 0.000 2.363 99 D HA 0.081 4.721 4.640 -0.000 0.000 0.214 99 D C -0.161 176.147 176.300 0.012 0.000 1.093 99 D CA 0.296 54.299 54.000 0.005 0.000 0.837 99 D CB 0.327 41.119 40.800 -0.014 0.000 0.948 99 D HN 0.248 nan 8.370 nan 0.000 0.507 100 F N 2.065 122.050 119.950 0.059 0.000 2.371 100 F HA 0.152 4.679 4.527 -0.000 0.000 0.363 100 F C 1.504 177.417 175.800 0.188 0.000 1.122 100 F CA -1.457 56.530 58.000 -0.021 0.000 1.129 100 F CB 0.875 39.590 39.000 -0.474 0.000 1.173 100 F HN -0.202 nan 8.300 nan 0.000 0.489 101 D N 1.508 122.125 120.400 0.361 0.000 2.348 101 D HA -0.036 4.604 4.640 -0.000 0.000 0.211 101 D C -0.201 176.347 176.300 0.412 0.000 0.998 101 D CA 0.483 54.691 54.000 0.347 0.000 0.873 101 D CB 0.142 41.094 40.800 0.254 0.000 0.925 101 D HN 0.243 nan 8.370 nan 0.000 0.524 102 F N 0.468 120.497 119.950 0.132 0.000 2.588 102 F HA 0.445 4.972 4.527 -0.000 0.000 0.318 102 F C -1.989 173.841 175.800 0.050 0.000 1.155 102 F CA -1.437 56.628 58.000 0.108 0.000 0.967 102 F CB 1.193 40.160 39.000 -0.055 0.000 1.236 102 F HN -0.279 nan 8.300 nan 0.000 0.455 103 W N 4.027 124.993 121.300 -0.555 0.000 2.689 103 W HA 0.723 5.383 4.660 -0.000 0.000 0.340 103 W C 0.340 176.472 176.519 -0.644 0.000 1.060 103 W CA -1.063 55.993 57.345 -0.481 0.000 1.218 103 W CB 1.564 30.826 29.460 -0.331 0.000 1.410 103 W HN 0.811 nan 8.180 nan 0.000 0.528 104 G N 0.365 109.078 108.800 -0.145 0.000 2.580 104 G HA2 0.283 4.243 3.960 -0.000 0.000 0.278 104 G HA3 0.283 4.243 3.960 -0.000 0.000 0.278 104 G C 0.491 175.445 174.900 0.090 0.000 1.212 104 G CA -0.548 44.480 45.100 -0.119 0.000 0.939 104 G HN 0.644 nan 8.290 nan 0.000 0.513 105 Q N -0.792 119.042 119.800 0.056 0.000 2.436 105 Q HA 0.318 4.657 4.340 -0.000 0.000 0.209 105 Q C 1.006 177.087 176.000 0.136 0.000 0.965 105 Q CA 0.465 56.332 55.803 0.106 0.000 0.910 105 Q CB -0.123 28.635 28.738 0.034 0.000 0.980 105 Q HN 1.408 nan 8.270 nan 0.000 0.491 106 G N -0.190 108.651 108.800 0.068 0.000 2.692 106 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 106 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 106 G C -0.749 174.061 174.900 -0.149 0.000 1.243 106 G CA -0.359 44.593 45.100 -0.245 0.000 0.782 106 G HN 0.125 nan 8.290 nan 0.000 0.625 107 T N 1.967 116.443 114.554 -0.130 0.000 2.892 107 T HA 0.466 4.816 4.350 -0.000 0.000 0.311 107 T C -0.097 174.595 174.700 -0.013 0.000 1.033 107 T CA -0.444 61.629 62.100 -0.045 0.000 0.991 107 T CB 1.361 70.235 68.868 0.010 0.000 0.981 107 T HN 1.067 nan 8.240 nan 0.000 0.457 108 L N 5.991 127.182 121.223 -0.052 0.000 2.325 108 L HA 0.506 4.846 4.340 -0.000 0.000 0.284 108 L C -0.656 176.212 176.870 -0.003 0.000 1.089 108 L CA -0.092 54.732 54.840 -0.027 0.000 0.836 108 L CB 0.227 42.242 42.059 -0.072 0.000 1.184 108 L HN 0.390 nan 8.230 nan 0.000 0.444 109 V N 4.935 124.900 119.914 0.086 0.000 2.370 109 V HA 0.427 4.547 4.120 -0.000 0.000 0.283 109 V C 0.297 176.419 176.094 0.046 0.000 1.023 109 V CA -0.431 61.888 62.300 0.031 0.000 0.857 109 V CB 1.433 33.241 31.823 -0.025 0.000 0.985 109 V HN 0.835 nan 8.190 nan 0.000 0.443 110 T N 4.811 119.358 114.554 -0.012 0.000 2.758 110 T HA 0.432 4.782 4.350 -0.000 0.000 0.285 110 T C -0.178 174.539 174.700 0.027 0.000 0.981 110 T CA -0.301 61.798 62.100 -0.002 0.000 0.965 110 T CB 1.436 70.251 68.868 -0.088 0.000 0.927 110 T HN 0.320 nan 8.240 nan 0.000 0.448 111 V N 3.846 123.797 119.914 0.061 0.000 2.334 111 V HA 0.640 4.760 4.120 -0.000 0.000 0.267 111 V C 0.231 176.388 176.094 0.104 0.000 1.040 111 V CA -0.198 62.141 62.300 0.065 0.000 0.866 111 V CB 0.806 32.663 31.823 0.057 0.000 1.019 111 V HN 0.925 nan 8.190 nan 0.000 0.468 112 S N 2.852 118.628 115.700 0.126 0.000 2.570 112 S HA 0.393 4.863 4.470 -0.000 0.000 0.270 112 S C 0.811 175.493 174.600 0.136 0.000 1.149 112 S CA 0.122 58.427 58.200 0.175 0.000 0.837 112 S CB 2.212 65.628 63.200 0.361 0.000 1.124 112 S HN 0.846 nan 8.310 nan 0.000 0.465 113 S N 1.855 117.613 115.700 0.097 0.000 2.558 113 S HA 0.414 4.884 4.470 -0.000 0.000 0.217 113 S C 0.791 175.425 174.600 0.057 0.000 0.975 113 S CA 0.263 58.499 58.200 0.060 0.000 0.912 113 S CB -0.248 62.969 63.200 0.029 0.000 0.776 113 S HN 1.111 nan 8.310 nan 0.000 0.526 114 A N 2.418 125.280 122.820 0.070 0.000 2.354 114 A HA 0.632 4.952 4.320 -0.000 0.000 0.269 114 A C 0.632 178.311 177.584 0.157 0.000 1.109 114 A CA -0.320 51.718 52.037 0.002 0.000 0.800 114 A CB 0.338 19.159 19.000 -0.297 0.000 1.045 114 A HN 0.629 nan 8.150 nan 0.000 0.489 115 S N 1.389 117.153 115.700 0.107 0.000 2.617 115 S HA 0.441 4.911 4.470 -0.000 0.000 0.269 115 S C 0.471 175.251 174.600 0.300 0.000 1.292 115 S CA 0.055 58.356 58.200 0.168 0.000 1.010 115 S CB 0.869 64.126 63.200 0.095 0.000 0.944 115 S HN 0.929 nan 8.310 nan 0.000 0.536 116 T N 0.525 115.244 114.554 0.275 0.000 2.856 116 T HA 0.283 4.633 4.350 -0.000 0.000 0.306 116 T C -0.443 174.433 174.700 0.293 0.000 1.062 116 T CA -0.250 62.048 62.100 0.330 0.000 1.083 116 T CB -0.018 68.968 68.868 0.197 0.000 0.984 116 T HN 0.754 nan 8.240 nan 0.000 0.542 117 K N 2.213 122.826 120.400 0.354 0.000 2.581 117 K HA 0.524 4.844 4.320 -0.000 0.000 0.249 117 K C 0.039 176.763 176.600 0.206 0.000 0.966 117 K CA -0.777 55.654 56.287 0.239 0.000 0.811 117 K CB 1.163 33.782 32.500 0.198 0.000 1.223 117 K HN 0.786 nan 8.250 nan 0.000 0.438 118 G N 3.808 112.696 108.800 0.146 0.000 2.569 118 G HA2 0.275 4.235 3.960 -0.000 0.000 0.249 118 G HA3 0.275 4.235 3.960 -0.000 0.000 0.249 118 G C -2.344 172.541 174.900 -0.026 0.000 1.216 118 G CA -0.886 44.251 45.100 0.063 0.000 0.845 118 G HN 0.466 nan 8.290 nan 0.000 0.568 119 P HA 0.253 nan 4.420 nan 0.000 0.277 119 P C -0.572 176.663 177.300 -0.108 0.000 1.240 119 P CA -0.393 62.668 63.100 -0.066 0.000 0.798 119 P CB 1.553 33.152 31.700 -0.168 0.000 0.979 120 S N 0.684 116.298 115.700 -0.144 0.000 2.442 120 S HA 0.362 4.832 4.470 -0.000 0.000 0.297 120 S C -0.094 174.148 174.600 -0.596 0.000 1.131 120 S CA -0.570 57.413 58.200 -0.362 0.000 1.092 120 S CB 0.595 63.605 63.200 -0.316 0.000 0.998 120 S HN 0.194 nan 8.310 nan 0.000 0.478 121 V N 5.126 124.667 119.914 -0.622 0.000 2.370 121 V HA 0.536 4.655 4.120 -0.000 0.000 0.283 121 V C -0.963 174.793 176.094 -0.563 0.000 1.023 121 V CA -0.545 61.468 62.300 -0.479 0.000 0.857 121 V CB 0.403 32.081 31.823 -0.242 0.000 0.985 121 V HN 0.707 nan 8.190 nan 0.000 0.443 122 F N 6.009 125.983 119.950 0.040 0.000 2.522 122 F HA 0.673 5.200 4.527 -0.000 0.000 0.324 122 F C -2.113 173.725 175.800 0.063 0.000 1.077 122 F CA -2.902 55.126 58.000 0.046 0.000 0.944 122 F CB 1.850 40.878 39.000 0.046 0.000 1.175 122 F HN 0.277 nan 8.300 nan 0.000 0.468 123 P HA 0.285 nan 4.420 nan 0.000 0.278 123 P C -0.918 176.494 177.300 0.187 0.000 1.238 123 P CA -0.243 62.976 63.100 0.199 0.000 0.794 123 P CB 1.602 33.400 31.700 0.164 0.000 0.955 124 L N 1.850 123.182 121.223 0.183 0.000 2.426 124 L HA 0.400 4.740 4.340 -0.000 0.000 0.255 124 L C 0.762 177.705 176.870 0.122 0.000 1.080 124 L CA -0.809 54.118 54.840 0.144 0.000 0.960 124 L CB 0.583 42.737 42.059 0.158 0.000 1.326 124 L HN 0.383 nan 8.230 nan 0.000 0.441 125 A N 4.311 127.193 122.820 0.103 0.000 2.477 125 A HA 0.438 4.758 4.320 -0.000 0.000 0.246 125 A C -2.106 175.512 177.584 0.057 0.000 1.078 125 A CA -0.792 51.297 52.037 0.087 0.000 0.770 125 A CB -0.352 18.695 19.000 0.079 0.000 1.011 125 A HN 0.339 nan 8.150 nan 0.000 0.494 126 P HA 0.273 nan 4.420 nan 0.000 0.275 126 P C -0.266 177.049 177.300 0.026 0.000 1.227 126 P CA 0.112 63.223 63.100 0.018 0.000 0.781 126 P CB 1.295 32.993 31.700 -0.002 0.000 0.906 127 S N 0.129 115.840 115.700 0.018 0.000 2.752 127 S HA 0.293 4.763 4.470 -0.000 0.000 0.284 127 S C 1.115 175.722 174.600 0.012 0.000 1.189 127 S CA 0.031 58.242 58.200 0.018 0.000 0.835 127 S CB 0.423 63.635 63.200 0.020 0.000 1.192 127 S HN 0.369 nan 8.310 nan 0.000 0.506 128 S N 0.352 116.059 115.700 0.012 0.000 2.469 128 S HA 0.008 4.478 4.470 -0.000 0.000 0.238 128 S C 1.038 175.641 174.600 0.006 0.000 0.998 128 S CA 0.459 58.664 58.200 0.008 0.000 0.957 128 S CB -0.504 62.702 63.200 0.009 0.000 0.764 128 S HN 0.591 nan 8.310 nan 0.000 0.514 129 K N 1.770 122.174 120.400 0.007 0.000 2.404 129 K HA 0.201 4.521 4.320 -0.000 0.000 0.194 129 K C 0.974 177.578 176.600 0.006 0.000 1.023 129 K CA 0.581 56.872 56.287 0.006 0.000 1.094 129 K CB 0.290 32.794 32.500 0.007 0.000 0.841 129 K HN 0.607 nan 8.250 nan 0.000 0.523 130 S N -0.341 115.362 115.700 0.005 0.000 2.902 130 S HA 0.100 4.570 4.470 -0.000 0.000 0.250 130 S C 0.189 174.785 174.600 -0.007 0.000 1.046 130 S CA -0.715 57.486 58.200 0.002 0.000 1.069 130 S CB -0.063 63.139 63.200 0.004 0.000 0.967 130 S HN 0.132 nan 8.310 nan 0.000 0.530 131 T N -1.272 113.280 114.554 -0.004 0.000 2.912 131 T HA 0.782 5.132 4.350 -0.000 0.000 0.288 131 T C -0.616 174.081 174.700 -0.006 0.000 1.030 131 T CA -0.745 61.350 62.100 -0.008 0.000 1.020 131 T CB 1.851 70.717 68.868 -0.004 0.000 1.056 131 T HN 0.240 nan 8.240 nan 0.000 0.480 132 S N 0.907 116.602 115.700 -0.008 0.000 2.706 132 S HA 0.613 5.083 4.470 -0.000 0.000 0.270 132 S C 0.623 175.219 174.600 -0.006 0.000 1.163 132 S CA 0.557 58.754 58.200 -0.005 0.000 1.042 132 S CB 0.182 63.379 63.200 -0.005 0.000 1.079 132 S HN 2.145 nan 8.310 nan 0.000 0.474 133 G N 4.158 112.956 108.800 -0.004 0.000 2.561 133 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.289 133 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.289 133 G C 0.697 175.595 174.900 -0.004 0.000 1.169 133 G CA 0.230 45.328 45.100 -0.003 0.000 0.980 133 G HN 1.801 nan 8.290 nan 0.000 0.550 134 G N 0.009 108.806 108.800 -0.005 0.000 3.609 134 G HA2 0.518 4.478 3.960 -0.000 0.000 0.280 134 G HA3 0.518 4.478 3.960 -0.000 0.000 0.280 134 G C 0.226 175.121 174.900 -0.009 0.000 1.155 134 G CA 1.280 46.378 45.100 -0.004 0.000 0.876 134 G HN 0.906 nan 8.290 nan 0.000 0.535 135 T N 0.523 115.068 114.554 -0.016 0.000 2.856 135 T HA 0.699 5.049 4.350 -0.000 0.000 0.283 135 T C -0.378 174.301 174.700 -0.035 0.000 1.008 135 T CA -0.233 61.849 62.100 -0.029 0.000 0.997 135 T CB 2.087 70.936 68.868 -0.032 0.000 0.992 135 T HN 0.307 nan 8.240 nan 0.000 0.454 136 A N 1.724 124.510 122.820 -0.057 0.000 2.386 136 A HA 0.908 5.228 4.320 -0.000 0.000 0.311 136 A C -0.452 177.070 177.584 -0.104 0.000 1.068 136 A CA -0.868 51.132 52.037 -0.062 0.000 0.743 136 A CB 1.209 20.179 19.000 -0.051 0.000 1.258 136 A HN 1.053 nan 8.150 nan 0.000 0.429 137 A N 2.196 124.968 122.820 -0.080 0.000 2.325 137 A HA 0.846 5.166 4.320 -0.000 0.000 0.333 137 A C -0.408 177.121 177.584 -0.093 0.000 1.155 137 A CA -0.427 51.551 52.037 -0.097 0.000 0.814 137 A CB 0.622 19.599 19.000 -0.038 0.000 1.206 137 A HN 1.867 nan 8.150 nan 0.000 0.482 138 L N -1.202 119.937 121.223 -0.141 0.000 2.765 138 L HA 1.055 5.395 4.340 -0.000 0.000 0.263 138 L C -0.111 176.729 176.870 -0.049 0.000 1.068 138 L CA 0.052 54.847 54.840 -0.075 0.000 0.903 138 L CB 0.607 42.605 42.059 -0.101 0.000 1.512 138 L HN 1.590 nan 8.230 nan 0.000 0.404 139 G N -1.094 107.803 108.800 0.161 0.000 2.348 139 G HA2 0.499 4.459 3.960 -0.000 0.000 0.296 139 G HA3 0.499 4.459 3.960 -0.000 0.000 0.296 139 G C -2.072 173.112 174.900 0.472 0.000 1.258 139 G CA -0.072 45.278 45.100 0.415 0.000 0.868 139 G HN 0.843 nan 8.290 nan 0.000 0.488 140 c N -0.401 118.454 118.600 0.425 0.000 2.482 140 c HA 0.711 5.281 4.570 -0.000 0.000 0.317 140 c C -0.446 173.767 174.090 0.205 0.000 1.197 140 c CA -0.557 55.909 56.329 0.228 0.000 1.432 140 c CB 0.699 43.238 42.510 0.049 0.000 2.062 140 c HN 0.814 nan 8.230 nan 0.000 0.471 141 L N 4.624 125.964 121.223 0.195 0.000 2.257 141 L HA 0.659 4.999 4.340 -0.000 0.000 0.290 141 L C -0.532 176.425 176.870 0.145 0.000 1.044 141 L CA 0.239 55.205 54.840 0.209 0.000 0.810 141 L CB 1.021 43.244 42.059 0.274 0.000 1.193 141 L HN 0.520 nan 8.230 nan 0.000 0.425 142 V N 6.084 126.081 119.914 0.139 0.000 2.288 142 V HA 0.438 4.558 4.120 -0.000 0.000 0.266 142 V C 0.237 176.459 176.094 0.213 0.000 1.048 142 V CA -0.678 61.679 62.300 0.094 0.000 0.842 142 V CB 0.351 32.209 31.823 0.058 0.000 1.064 142 V HN 0.642 nan 8.190 nan 0.000 0.472 143 K N 2.306 122.796 120.400 0.151 0.000 2.123 143 K HA 0.352 4.672 4.320 -0.000 0.000 0.259 143 K C -0.264 176.437 176.600 0.168 0.000 0.960 143 K CA -0.641 55.762 56.287 0.193 0.000 0.872 143 K CB 1.326 33.987 32.500 0.269 0.000 1.079 143 K HN 0.655 nan 8.250 nan 0.000 0.440 144 D N 1.623 122.086 120.400 0.105 0.000 2.803 144 D HA -0.224 4.416 4.640 -0.000 0.000 0.233 144 D C -0.554 175.799 176.300 0.089 0.000 1.182 144 D CA 1.163 55.193 54.000 0.049 0.000 0.726 144 D CB -1.497 39.343 40.800 0.066 0.000 0.987 144 D HN 0.453 nan 8.370 nan 0.000 0.412 145 Y N -1.432 118.903 120.300 0.058 0.000 2.598 145 Y HA 0.809 5.358 4.550 -0.000 0.000 0.340 145 Y C -0.870 175.180 175.900 0.250 0.000 1.038 145 Y CA -1.869 56.221 58.100 -0.017 0.000 1.100 145 Y CB 1.567 39.819 38.460 -0.348 0.000 1.281 145 Y HN -0.028 nan 8.280 nan 0.000 0.488 146 F N 3.095 123.210 119.950 0.275 0.000 2.654 146 F HA 0.628 5.155 4.527 -0.000 0.000 0.314 146 F C -3.121 172.946 175.800 0.445 0.000 1.116 146 F CA -1.906 56.311 58.000 0.361 0.000 1.017 146 F CB 2.271 41.388 39.000 0.195 0.000 1.285 146 F HN 0.462 nan 8.300 nan 0.000 0.448 147 P HA 0.281 nan 4.420 nan 0.000 0.336 147 P C -0.933 176.322 177.300 -0.074 0.000 1.288 147 P CA -0.208 62.390 63.100 -0.836 0.000 0.766 147 P CB 1.311 32.305 31.700 -1.178 0.000 1.461 148 E N 0.120 120.138 120.200 -0.304 0.000 2.392 148 E HA 0.258 4.608 4.350 -0.000 0.000 0.256 148 E C -1.838 174.699 176.600 -0.105 0.000 1.145 148 E CA -1.010 55.289 56.400 -0.169 0.000 0.929 148 E CB -0.167 29.321 29.700 -0.354 0.000 0.998 148 E HN 0.414 nan 8.360 nan 0.000 0.442 149 P HA 0.375 nan 4.420 nan 0.000 0.291 149 P C -1.005 176.268 177.300 -0.045 0.000 1.304 149 P CA -0.667 62.405 63.100 -0.046 0.000 0.929 149 P CB 1.653 33.312 31.700 -0.068 0.000 1.317 150 V N 0.354 120.196 119.914 -0.119 0.000 2.656 150 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 150 V C 0.134 176.156 176.094 -0.120 0.000 1.051 150 V CA -0.285 61.886 62.300 -0.214 0.000 0.893 150 V CB 2.015 33.512 31.823 -0.544 0.000 0.999 150 V HN 0.851 nan 8.190 nan 0.000 0.426 151 T N 2.056 116.547 114.554 -0.105 0.000 2.885 151 T HA 0.849 5.199 4.350 -0.000 0.000 0.285 151 T C -0.944 173.702 174.700 -0.090 0.000 1.019 151 T CA -0.715 61.342 62.100 -0.072 0.000 1.010 151 T CB 1.782 70.616 68.868 -0.057 0.000 1.022 151 T HN 0.358 nan 8.240 nan 0.000 0.466 152 V N 2.723 122.595 119.914 -0.069 0.000 2.638 152 V HA 0.760 4.880 4.120 -0.000 0.000 0.306 152 V C 0.052 176.092 176.094 -0.090 0.000 1.052 152 V CA -0.789 61.440 62.300 -0.117 0.000 0.885 152 V CB 1.716 33.480 31.823 -0.099 0.000 0.999 152 V HN 1.295 nan 8.190 nan 0.000 0.424 153 S N 2.479 118.079 115.700 -0.168 0.000 2.671 153 S HA 0.842 5.312 4.470 -0.000 0.000 0.299 153 S C -1.682 172.780 174.600 -0.230 0.000 1.116 153 S CA -0.793 57.366 58.200 -0.068 0.000 0.912 153 S CB 1.981 65.164 63.200 -0.029 0.000 1.130 153 S HN 0.534 nan 8.310 nan 0.000 0.501 154 W N 0.686 121.993 121.300 0.012 0.000 2.656 154 W HA 0.532 5.192 4.660 -0.000 0.000 0.327 154 W C -0.259 176.287 176.519 0.044 0.000 1.041 154 W CA -0.241 57.127 57.345 0.037 0.000 1.229 154 W CB 0.938 30.424 29.460 0.044 0.000 1.397 154 W HN 0.833 nan 8.180 nan 0.000 0.479 155 N N 1.879 120.718 118.700 0.231 0.000 2.714 155 N HA -0.241 4.499 4.740 -0.000 0.000 0.252 155 N C 0.207 175.764 175.510 0.079 0.000 1.014 155 N CA 1.664 54.800 53.050 0.144 0.000 0.735 155 N CB -1.664 36.928 38.487 0.174 0.000 0.924 155 N HN 0.519 nan 8.380 nan 0.000 0.540 156 S N -2.809 112.913 115.700 0.037 0.000 3.521 156 S HA -0.152 4.318 4.470 -0.000 0.000 0.328 156 S C 1.365 175.984 174.600 0.031 0.000 1.165 156 S CA 1.823 60.032 58.200 0.014 0.000 0.941 156 S CB -1.508 61.696 63.200 0.007 0.000 0.951 156 S HN 1.641 nan 8.310 nan 0.000 0.539 157 G N -0.600 108.237 108.800 0.061 0.000 2.194 157 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.236 157 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.236 157 G C 0.795 175.736 174.900 0.068 0.000 0.987 157 G CA 0.815 45.952 45.100 0.062 0.000 0.635 157 G HN 1.666 nan 8.290 nan 0.000 0.520 158 A N -0.905 121.960 122.820 0.075 0.000 2.119 158 A HA 0.585 4.905 4.320 -0.000 0.000 0.217 158 A C 1.068 178.702 177.584 0.084 0.000 1.153 158 A CA 1.650 53.726 52.037 0.066 0.000 0.692 158 A CB 0.078 19.111 19.000 0.055 0.000 0.799 158 A HN 1.316 nan 8.150 nan 0.000 0.458 159 L N 0.461 121.762 121.223 0.130 0.000 2.316 159 L HA 0.509 4.849 4.340 -0.000 0.000 0.280 159 L C 0.765 177.696 176.870 0.102 0.000 1.006 159 L CA 0.755 55.672 54.840 0.128 0.000 0.836 159 L CB 1.612 43.797 42.059 0.209 0.000 1.221 159 L HN 0.249 nan 8.230 nan 0.000 0.418 160 T N -0.954 113.619 114.554 0.031 0.000 3.010 160 T HA 0.167 4.517 4.350 -0.000 0.000 0.252 160 T C 0.780 175.439 174.700 -0.068 0.000 0.963 160 T CA 0.423 62.524 62.100 0.003 0.000 0.952 160 T CB -0.122 68.751 68.868 0.009 0.000 1.182 160 T HN 0.466 nan 8.240 nan 0.000 0.495 161 S N 0.936 116.593 115.700 -0.072 0.000 2.516 161 S HA 0.450 4.920 4.470 -0.000 0.000 0.282 161 S C 1.584 176.079 174.600 -0.174 0.000 1.286 161 S CA 0.755 58.892 58.200 -0.106 0.000 1.066 161 S CB -0.441 62.717 63.200 -0.069 0.000 0.884 161 S HN 1.410 nan 8.310 nan 0.000 0.491 162 G N 3.068 111.727 108.800 -0.235 0.000 2.176 162 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 162 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 162 G C 0.100 174.725 174.900 -0.459 0.000 0.979 162 G CA 0.063 44.977 45.100 -0.309 0.000 0.641 162 G HN 0.961 nan 8.290 nan 0.000 0.530 163 V N 2.654 122.311 119.914 -0.428 0.000 2.555 163 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 163 V C 0.186 175.994 176.094 -0.477 0.000 1.044 163 V CA -0.295 61.770 62.300 -0.392 0.000 1.026 163 V CB 1.227 32.940 31.823 -0.184 0.000 0.981 163 V HN 0.353 nan 8.190 nan 0.000 0.480 164 H N 2.344 121.312 119.070 -0.171 0.000 2.906 164 H HA 0.381 4.937 4.556 -0.000 0.000 0.324 164 H C -0.423 174.705 175.328 -0.332 0.000 0.973 164 H CA -0.427 55.448 56.048 -0.288 0.000 1.321 164 H CB 1.914 31.428 29.762 -0.413 0.000 1.535 164 H HN 0.544 nan 8.280 nan 0.000 0.518 165 T N 5.057 119.532 114.554 -0.130 0.000 2.756 165 T HA 0.285 4.635 4.350 -0.000 0.000 0.290 165 T C 0.323 174.939 174.700 -0.139 0.000 0.985 165 T CA -0.514 61.553 62.100 -0.055 0.000 0.955 165 T CB 0.080 68.981 68.868 0.055 0.000 0.930 165 T HN 0.154 nan 8.240 nan 0.000 0.451 166 F N 4.956 124.982 119.950 0.126 0.000 2.418 166 F HA 0.335 4.862 4.527 -0.000 0.000 0.341 166 F C -1.300 174.559 175.800 0.098 0.000 1.120 166 F CA -2.070 55.989 58.000 0.098 0.000 1.232 166 F CB 0.133 39.188 39.000 0.091 0.000 1.175 166 F HN 0.332 nan 8.300 nan 0.000 0.569 167 P HA 0.206 nan 4.420 nan 0.000 0.271 167 P C -0.915 176.519 177.300 0.223 0.000 1.218 167 P CA -0.383 62.834 63.100 0.195 0.000 0.780 167 P CB 0.748 32.539 31.700 0.153 0.000 0.901 168 A N 2.459 125.405 122.820 0.210 0.000 2.406 168 A HA 0.435 4.755 4.320 -0.000 0.000 0.243 168 A C 0.364 178.091 177.584 0.238 0.000 1.082 168 A CA -0.279 51.909 52.037 0.252 0.000 0.786 168 A CB -0.062 19.110 19.000 0.286 0.000 1.029 168 A HN 0.480 nan 8.150 nan 0.000 0.495 169 V N 0.534 120.575 119.914 0.211 0.000 2.628 169 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 169 V C -0.199 175.951 176.094 0.094 0.000 1.045 169 V CA -1.091 61.293 62.300 0.140 0.000 0.905 169 V CB 1.591 33.454 31.823 0.067 0.000 0.997 169 V HN 0.855 nan 8.190 nan 0.000 0.436 170 L N 4.263 125.487 121.223 0.002 0.000 2.261 170 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 170 L C 0.282 177.054 176.870 -0.164 0.000 1.059 170 L CA 0.292 54.981 54.840 -0.251 0.000 0.816 170 L CB 0.877 42.779 42.059 -0.262 0.000 1.191 170 L HN 0.993 nan 8.230 nan 0.000 0.431 171 Q N 1.898 121.591 119.800 -0.178 0.000 2.471 171 Q HA 0.093 4.433 4.340 -0.000 0.000 0.223 171 Q C 1.442 177.373 176.000 -0.115 0.000 1.045 171 Q CA 0.261 55.997 55.803 -0.111 0.000 0.956 171 Q CB 0.653 29.337 28.738 -0.091 0.000 1.249 171 Q HN 0.787 nan 8.270 nan 0.000 0.549 172 S N -0.398 115.255 115.700 -0.079 0.000 2.419 172 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 172 S C 1.778 176.326 174.600 -0.087 0.000 1.019 172 S CA 1.387 59.544 58.200 -0.073 0.000 0.982 172 S CB -0.449 62.721 63.200 -0.051 0.000 0.789 172 S HN 0.681 nan 8.310 nan 0.000 0.490 173 S N 0.714 116.357 115.700 -0.094 0.000 2.555 173 S HA 0.354 4.824 4.470 -0.000 0.000 0.230 173 S C 1.700 176.211 174.600 -0.148 0.000 0.978 173 S CA 0.558 58.697 58.200 -0.101 0.000 0.934 173 S CB -0.834 62.317 63.200 -0.082 0.000 0.766 173 S HN 1.480 nan 8.310 nan 0.000 0.533 174 G N 0.447 109.136 108.800 -0.185 0.000 2.176 174 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 174 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 174 G C -0.122 174.588 174.900 -0.318 0.000 0.979 174 G CA 0.324 45.273 45.100 -0.252 0.000 0.641 174 G HN 0.545 nan 8.290 nan 0.000 0.530 175 L N -0.325 120.738 121.223 -0.266 0.000 2.331 175 L HA 0.693 5.033 4.340 -0.000 0.000 0.275 175 L C 0.505 177.153 176.870 -0.369 0.000 1.022 175 L CA -1.553 53.154 54.840 -0.222 0.000 0.812 175 L CB 1.012 43.008 42.059 -0.105 0.000 1.257 175 L HN 0.061 nan 8.230 nan 0.000 0.435 176 Y N 0.356 120.450 120.300 -0.344 0.000 2.316 176 Y HA 0.447 4.997 4.550 -0.000 0.000 0.324 176 Y C 0.583 176.155 175.900 -0.547 0.000 1.267 176 Y CA 0.034 57.807 58.100 -0.546 0.000 1.311 176 Y CB 1.678 39.573 38.460 -0.942 0.000 1.267 176 Y HN 0.481 nan 8.280 nan 0.000 0.516 177 S N 2.205 117.882 115.700 -0.038 0.000 2.543 177 S HA 0.788 5.258 4.470 -0.000 0.000 0.271 177 S C -1.830 172.911 174.600 0.236 0.000 1.148 177 S CA -0.638 57.639 58.200 0.128 0.000 0.914 177 S CB 0.501 63.752 63.200 0.085 0.000 1.096 177 S HN 0.620 nan 8.310 nan 0.000 0.471 178 L N 1.266 122.672 121.223 0.305 0.000 2.630 178 L HA 1.030 5.370 4.340 -0.000 0.000 0.258 178 L C -0.765 176.261 176.870 0.261 0.000 1.072 178 L CA -0.609 54.401 54.840 0.283 0.000 0.885 178 L CB 1.264 43.511 42.059 0.313 0.000 1.502 178 L HN 0.700 nan 8.230 nan 0.000 0.406 179 S N -0.884 115.005 115.700 0.315 0.000 2.588 179 S HA 0.884 5.354 4.470 -0.000 0.000 0.275 179 S C -0.920 173.924 174.600 0.407 0.000 1.130 179 S CA -0.311 58.085 58.200 0.326 0.000 0.855 179 S CB 1.444 64.822 63.200 0.297 0.000 1.116 179 S HN 1.185 nan 8.310 nan 0.000 0.472 180 S N 0.607 116.527 115.700 0.367 0.000 2.594 180 S HA 0.753 5.223 4.470 -0.000 0.000 0.296 180 S C -0.650 174.223 174.600 0.455 0.000 1.124 180 S CA -0.372 58.060 58.200 0.387 0.000 1.011 180 S CB 0.705 64.150 63.200 0.408 0.000 1.016 180 S HN 1.704 nan 8.310 nan 0.000 0.485 181 V N 2.283 122.357 119.914 0.267 0.000 3.074 181 V HA 1.030 5.150 4.120 -0.000 0.000 0.314 181 V C -0.619 175.340 176.094 -0.224 0.000 1.117 181 V CA -0.702 61.650 62.300 0.087 0.000 1.014 181 V CB 1.498 33.417 31.823 0.159 0.000 1.057 181 V HN 0.797 nan 8.190 nan 0.000 0.438 182 V N 1.564 121.216 119.914 -0.435 0.000 3.048 182 V HA 0.808 4.928 4.120 -0.000 0.000 0.303 182 V C -0.352 175.491 176.094 -0.418 0.000 1.214 182 V CA 0.505 62.463 62.300 -0.569 0.000 0.984 182 V CB 2.715 33.906 31.823 -1.054 0.000 1.054 182 V HN 1.503 nan 8.190 nan 0.000 0.430 183 T N 3.192 117.557 114.554 -0.316 0.000 2.823 183 T HA 0.849 5.199 4.350 -0.000 0.000 0.279 183 T C -0.453 174.098 174.700 -0.249 0.000 0.998 183 T CA -0.218 61.744 62.100 -0.230 0.000 0.994 183 T CB 1.352 70.145 68.868 -0.125 0.000 0.960 183 T HN 1.631 nan 8.240 nan 0.000 0.448 184 V N -0.991 118.780 119.914 -0.239 0.000 3.160 184 V HA 0.832 4.952 4.120 -0.000 0.000 0.310 184 V C -3.287 172.754 176.094 -0.088 0.000 1.181 184 V CA -3.347 58.842 62.300 -0.186 0.000 1.047 184 V CB 1.504 33.131 31.823 -0.326 0.000 1.068 184 V HN 0.622 nan 8.190 nan 0.000 0.441 185 P HA 0.317 nan 4.420 nan 0.000 0.271 185 P C 0.720 178.030 177.300 0.017 0.000 1.226 185 P CA 0.300 63.401 63.100 0.002 0.000 0.765 185 P CB 1.133 32.847 31.700 0.023 0.000 0.835 186 S N 2.003 117.706 115.700 0.006 0.000 2.387 186 S HA -0.179 4.291 4.470 -0.000 0.000 0.230 186 S C 1.843 176.464 174.600 0.036 0.000 1.035 186 S CA 1.975 60.185 58.200 0.016 0.000 1.014 186 S CB -0.775 62.430 63.200 0.008 0.000 0.836 186 S HN 0.669 nan 8.310 nan 0.000 0.466 187 S N 1.685 117.404 115.700 0.032 0.000 2.500 187 S HA -0.069 4.401 4.470 -0.000 0.000 0.239 187 S C 1.743 176.372 174.600 0.049 0.000 0.989 187 S CA 1.073 59.294 58.200 0.034 0.000 0.951 187 S CB -0.484 62.730 63.200 0.024 0.000 0.759 187 S HN 0.618 nan 8.310 nan 0.000 0.523 188 S N 1.399 117.145 115.700 0.077 0.000 2.524 188 S HA 0.251 4.721 4.470 -0.000 0.000 0.216 188 S C 1.663 176.345 174.600 0.137 0.000 0.987 188 S CA -0.074 58.188 58.200 0.103 0.000 0.909 188 S CB -0.763 62.533 63.200 0.161 0.000 0.781 188 S HN 0.506 nan 8.310 nan 0.000 0.521 189 L N 1.155 122.470 121.223 0.153 0.000 2.189 189 L HA -0.026 4.313 4.340 -0.000 0.000 0.214 189 L C 2.600 179.530 176.870 0.101 0.000 1.097 189 L CA 1.342 56.283 54.840 0.168 0.000 0.764 189 L CB -0.829 41.299 42.059 0.116 0.000 0.900 189 L HN 0.586 nan 8.230 nan 0.000 0.436 190 G N -1.564 107.272 108.800 0.061 0.000 2.887 190 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.211 190 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.211 190 G C 1.484 176.392 174.900 0.014 0.000 1.152 190 G CA 0.842 45.963 45.100 0.036 0.000 0.769 190 G HN 0.433 nan 8.290 nan 0.000 0.541 191 T N -3.127 111.429 114.554 0.003 0.000 2.987 191 T HA 0.229 4.579 4.350 -0.000 0.000 0.248 191 T C 0.858 175.516 174.700 -0.072 0.000 0.997 191 T CA -0.033 62.053 62.100 -0.023 0.000 1.013 191 T CB 0.251 69.111 68.868 -0.014 0.000 1.077 191 T HN 0.104 nan 8.240 nan 0.000 0.483 192 Q N 2.471 122.199 119.800 -0.121 0.000 2.278 192 Q HA 0.485 4.825 4.340 -0.000 0.000 0.257 192 Q C -0.921 174.785 176.000 -0.490 0.000 0.928 192 Q CA -0.074 55.543 55.803 -0.310 0.000 0.932 192 Q CB 1.169 29.665 28.738 -0.403 0.000 1.221 192 Q HN 0.218 nan 8.270 nan 0.000 0.434 193 T N 4.696 119.020 114.554 -0.384 0.000 2.869 193 T HA 0.306 4.656 4.350 -0.000 0.000 0.295 193 T C -1.049 173.400 174.700 -0.418 0.000 0.987 193 T CA 0.241 62.181 62.100 -0.266 0.000 1.109 193 T CB 0.134 68.936 68.868 -0.111 0.000 0.932 193 T HN 0.380 nan 8.240 nan 0.000 0.518 194 Y N 2.422 122.796 120.300 0.124 0.000 2.326 194 Y HA 0.580 5.130 4.550 -0.000 0.000 0.329 194 Y C 0.026 176.079 175.900 0.255 0.000 0.973 194 Y CA -1.106 57.129 58.100 0.224 0.000 1.162 194 Y CB 0.981 39.578 38.460 0.227 0.000 1.147 194 Y HN 0.455 nan 8.280 nan 0.000 0.456 195 I N 3.815 124.604 120.570 0.364 0.000 2.533 195 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 195 I C -0.652 175.371 176.117 -0.157 0.000 1.056 195 I CA -0.931 60.433 61.300 0.106 0.000 1.057 195 I CB 1.497 39.516 38.000 0.032 0.000 1.240 195 I HN 0.663 nan 8.210 nan 0.000 0.423 196 c N 2.794 121.063 118.600 -0.552 0.000 2.350 196 c HA 0.597 5.167 4.570 -0.000 0.000 0.348 196 c C -0.189 173.590 174.090 -0.518 0.000 1.260 196 c CA -0.804 54.880 56.329 -1.074 0.000 1.966 196 c CB -0.317 41.347 42.510 -1.409 0.000 2.380 196 c HN 0.805 nan 8.230 nan 0.000 0.535 197 N N 1.894 120.328 118.700 -0.442 0.000 2.501 197 N HA 0.512 5.252 4.740 -0.000 0.000 0.245 197 N C -1.027 174.342 175.510 -0.235 0.000 0.974 197 N CA -0.453 52.446 53.050 -0.252 0.000 0.941 197 N CB 1.618 40.005 38.487 -0.167 0.000 1.122 197 N HN 0.632 nan 8.380 nan 0.000 0.507 198 V N 2.226 122.018 119.914 -0.202 0.000 2.350 198 V HA 0.271 4.391 4.120 -0.000 0.000 0.276 198 V C 0.002 176.017 176.094 -0.131 0.000 1.028 198 V CA -0.767 61.427 62.300 -0.178 0.000 0.860 198 V CB 0.806 32.517 31.823 -0.187 0.000 0.990 198 V HN 0.725 nan 8.190 nan 0.000 0.453 199 N N 3.071 121.702 118.700 -0.116 0.000 2.408 199 N HA 0.327 5.067 4.740 -0.000 0.000 0.280 199 N C -0.945 174.531 175.510 -0.057 0.000 1.002 199 N CA -0.493 52.508 53.050 -0.081 0.000 0.907 199 N CB 0.811 39.252 38.487 -0.078 0.000 1.161 199 N HN 0.848 nan 8.380 nan 0.000 0.488 200 H N 4.371 123.348 119.070 -0.156 0.000 2.541 200 H HA 0.147 4.703 4.556 -0.000 0.000 0.246 200 H C 0.234 175.500 175.328 -0.103 0.000 1.341 200 H CA -0.553 55.394 56.048 -0.168 0.000 1.469 200 H CB 0.634 30.284 29.762 -0.188 0.000 1.472 200 H HN 0.550 nan 8.280 nan 0.000 0.503 201 K N 2.159 122.396 120.400 -0.273 0.000 2.103 201 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 201 K C -1.095 175.320 176.600 -0.308 0.000 1.048 201 K CA 0.764 56.911 56.287 -0.233 0.000 0.930 201 K CB -0.967 31.433 32.500 -0.167 0.000 0.716 201 K HN 0.521 nan 8.250 nan 0.000 0.444 202 P HA -0.112 nan 4.420 nan 0.000 0.218 202 P C 1.072 178.225 177.300 -0.245 0.000 1.148 202 P CA 1.534 64.396 63.100 -0.396 0.000 0.822 202 P CB 0.021 31.426 31.700 -0.491 0.000 0.784 203 S N -3.311 112.238 115.700 -0.252 0.000 2.554 203 S HA 0.156 4.626 4.470 -0.000 0.000 0.226 203 S C 0.583 175.185 174.600 0.004 0.000 0.980 203 S CA -0.366 57.845 58.200 0.018 0.000 0.939 203 S CB -0.935 62.417 63.200 0.254 0.000 0.832 203 S HN -0.049 nan 8.310 nan 0.000 0.486 204 N N 1.353 120.018 118.700 -0.058 0.000 2.735 204 N HA -0.114 4.626 4.740 -0.000 0.000 0.248 204 N C -1.045 174.458 175.510 -0.012 0.000 1.083 204 N CA 1.389 54.417 53.050 -0.038 0.000 0.703 204 N CB -1.821 36.652 38.487 -0.023 0.000 1.005 204 N HN 0.617 nan 8.380 nan 0.000 0.550 205 T N 0.374 114.930 114.554 0.004 0.000 2.856 205 T HA 0.511 4.861 4.350 -0.000 0.000 0.283 205 T C 0.234 174.929 174.700 -0.008 0.000 1.008 205 T CA -0.652 61.457 62.100 0.015 0.000 0.997 205 T CB 2.896 71.797 68.868 0.054 0.000 0.992 205 T HN 0.167 nan 8.240 nan 0.000 0.454 206 K N 2.223 122.606 120.400 -0.027 0.000 2.471 206 K HA 0.654 4.974 4.320 -0.000 0.000 0.252 206 K C -1.756 174.809 176.600 -0.058 0.000 0.938 206 K CA -0.649 55.609 56.287 -0.048 0.000 0.796 206 K CB 1.377 33.848 32.500 -0.048 0.000 1.161 206 K HN 0.392 nan 8.250 nan 0.000 0.425 207 V N 3.643 123.508 119.914 -0.082 0.000 2.487 207 V HA 0.323 4.443 4.120 -0.000 0.000 0.298 207 V C -0.912 175.115 176.094 -0.112 0.000 1.028 207 V CA -0.918 61.327 62.300 -0.092 0.000 0.860 207 V CB 1.745 33.502 31.823 -0.110 0.000 0.991 207 V HN 0.797 nan 8.190 nan 0.000 0.427 208 D N 3.647 123.990 120.400 -0.094 0.000 2.217 208 D HA 0.525 5.165 4.640 -0.000 0.000 0.243 208 D C -0.391 175.854 176.300 -0.090 0.000 1.054 208 D CA -0.501 53.436 54.000 -0.104 0.000 0.838 208 D CB 2.422 43.178 40.800 -0.074 0.000 1.162 208 D HN 0.375 nan 8.370 nan 0.000 0.472 209 K N 1.599 121.933 120.400 -0.110 0.000 2.579 209 K HA 0.194 4.514 4.320 -0.000 0.000 0.250 209 K C -0.716 175.872 176.600 -0.020 0.000 0.952 209 K CA -0.725 55.524 56.287 -0.063 0.000 0.857 209 K CB 1.266 33.721 32.500 -0.075 0.000 1.123 209 K HN 0.124 nan 8.250 nan 0.000 0.433 210 K N 3.230 123.646 120.400 0.025 0.000 2.322 210 K HA 0.291 4.611 4.320 -0.000 0.000 0.283 210 K C -1.015 175.657 176.600 0.121 0.000 1.042 210 K CA -0.489 55.845 56.287 0.078 0.000 0.958 210 K CB 0.744 33.281 32.500 0.061 0.000 0.984 210 K HN 0.332 nan 8.250 nan 0.000 0.473 211 V N 5.481 125.516 119.914 0.202 0.000 2.409 211 V HA 0.287 4.407 4.120 -0.000 0.000 0.291 211 V C -0.542 175.680 176.094 0.214 0.000 1.020 211 V CA -0.589 61.842 62.300 0.219 0.000 0.848 211 V CB 1.174 33.183 31.823 0.310 0.000 0.990 211 V HN 0.980 nan 8.190 nan 0.000 0.430 212 E N 4.975 125.267 120.200 0.154 0.000 2.433 212 E HA 0.667 5.017 4.350 -0.000 0.000 0.273 212 E C -3.100 173.562 176.600 0.103 0.000 0.950 212 E CA -2.598 53.883 56.400 0.135 0.000 0.796 212 E CB 1.903 31.667 29.700 0.105 0.000 1.330 212 E HN 0.316 nan 8.360 nan 0.000 0.455 213 P HA -0.001 nan 4.420 nan 0.000 0.265 213 P C -0.872 176.462 177.300 0.057 0.000 1.193 213 P CA -0.032 63.107 63.100 0.065 0.000 0.765 213 P CB 0.487 32.222 31.700 0.058 0.000 0.823 214 K N 2.267 122.697 120.400 0.049 0.000 2.270 214 K HA 0.254 4.574 4.320 -0.000 0.000 0.276 214 K C 0.151 176.772 176.600 0.034 0.000 1.023 214 K CA -0.408 55.904 56.287 0.043 0.000 0.955 214 K CB 0.387 32.910 32.500 0.038 0.000 0.975 214 K HN 0.553 nan 8.250 nan 0.000 0.471 215 S N 2.988 118.707 115.700 0.032 0.000 2.580 215 S HA 0.129 4.599 4.470 -0.000 0.000 0.274 215 S C 0.358 174.971 174.600 0.021 0.000 1.329 215 S CA -1.083 57.132 58.200 0.026 0.000 1.036 215 S CB 0.878 64.093 63.200 0.024 0.000 0.919 215 S HN 0.710 nan 8.310 nan 0.000 0.515 216 C N 0.000 119.311 119.300 0.018 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 216 C CA 0.000 59.027 59.018 0.015 0.000 1.963 216 C CB 0.000 27.748 27.740 0.013 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568